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 2pj2_1_A DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 6 G C 0.000 174.899 174.900 -0.002 0.000 0.946 6 G CA 0.000 45.104 45.100 0.007 0.000 0.502 7 H N 1.247 120.275 119.070 -0.071 0.000 2.683 7 H HA 0.645 5.199 4.556 -0.003 0.000 0.339 7 H C -0.988 174.254 175.328 -0.143 0.000 1.081 7 H CA 0.934 56.897 56.048 -0.142 0.000 1.432 7 H CB 1.733 31.398 29.762 -0.162 0.000 1.462 7 H HN 0.120 nan 8.280 nan 0.000 0.557 8 S N 3.913 119.145 115.700 -0.781 0.000 2.548 8 S HA 0.199 4.668 4.470 -0.003 0.000 0.276 8 S C -0.208 174.009 174.600 -0.638 0.000 1.129 8 S CA -0.677 57.237 58.200 -0.477 0.000 0.931 8 S CB 0.711 63.804 63.200 -0.178 0.000 1.068 8 S HN 0.602 nan 8.310 nan 0.000 0.480 9 Y N 1.995 122.168 120.300 -0.211 0.000 2.516 9 Y HA 0.219 4.768 4.550 -0.003 0.000 0.291 9 Y C 1.890 177.872 175.900 0.136 0.000 1.131 9 Y CA 0.595 58.676 58.100 -0.031 0.000 1.281 9 Y CB 0.309 38.758 38.460 -0.018 0.000 1.013 9 Y HN 0.674 nan 8.280 nan 0.000 0.554 10 E N 0.223 120.533 120.200 0.184 0.000 2.496 10 E HA 0.143 4.491 4.350 -0.003 0.000 0.200 10 E C -0.251 176.305 176.600 -0.072 0.000 1.016 10 E CA 0.110 56.578 56.400 0.113 0.000 0.962 10 E CB 0.326 30.114 29.700 0.147 0.000 1.071 10 E HN 0.350 nan 8.360 nan 0.000 0.457 11 K N 0.074 120.388 120.400 -0.143 0.000 2.480 11 K HA 0.371 4.689 4.320 -0.003 0.000 0.258 11 K C -1.174 175.298 176.600 -0.213 0.000 0.990 11 K CA -0.915 55.253 56.287 -0.200 0.000 0.857 11 K CB 1.442 33.899 32.500 -0.072 0.000 1.384 11 K HN -0.120 nan 8.250 nan 0.000 0.446 12 Y N 1.116 121.512 120.300 0.161 0.000 2.335 12 Y HA 0.157 4.706 4.550 -0.003 0.000 0.331 12 Y C 0.431 176.491 175.900 0.267 0.000 1.094 12 Y CA -0.353 57.880 58.100 0.222 0.000 1.253 12 Y CB 0.394 39.053 38.460 0.332 0.000 1.203 12 Y HN 0.287 nan 8.280 nan 0.000 0.508 13 N N 3.135 121.989 118.700 0.257 0.000 2.405 13 N HA 0.139 4.877 4.740 -0.003 0.000 0.299 13 N C -0.536 174.835 175.510 -0.232 0.000 1.075 13 N CA -0.704 52.344 53.050 -0.003 0.000 0.884 13 N CB 1.284 39.694 38.487 -0.129 0.000 1.194 13 N HN 0.683 nan 8.380 nan 0.000 0.491 14 N N 0.418 118.579 118.700 -0.899 0.000 2.317 14 N HA -0.038 4.700 4.740 -0.003 0.000 0.245 14 N C 1.041 176.331 175.510 -0.366 0.000 1.294 14 N CA -0.506 51.717 53.050 -1.378 0.000 0.924 14 N CB 0.910 38.429 38.487 -1.613 0.000 1.186 14 N HN 0.675 nan 8.380 nan 0.000 0.495 15 W N 0.272 121.370 121.300 -0.337 0.000 2.388 15 W HA -0.175 4.483 4.660 -0.003 0.000 0.294 15 W C 1.447 177.948 176.519 -0.030 0.000 1.212 15 W CA 1.674 59.010 57.345 -0.015 0.000 1.271 15 W CB 0.077 29.583 29.460 0.076 0.000 1.126 15 W HN 0.846 nan 8.180 nan 0.000 0.535 16 E N -0.008 120.069 120.200 -0.205 0.000 2.086 16 E HA -0.270 4.078 4.350 -0.003 0.000 0.200 16 E C 1.749 178.173 176.600 -0.294 0.000 1.012 16 E CA 2.663 58.910 56.400 -0.255 0.000 0.812 16 E CB -0.557 29.055 29.700 -0.147 0.000 0.743 16 E HN 0.094 nan 8.360 nan 0.000 0.453 17 T N 0.977 115.385 114.554 -0.244 0.000 2.896 17 T HA 0.033 4.381 4.350 -0.003 0.000 0.263 17 T C 1.986 176.622 174.700 -0.107 0.000 1.050 17 T CA 0.985 62.997 62.100 -0.147 0.000 1.140 17 T CB -0.105 68.692 68.868 -0.118 0.000 0.877 17 T HN 0.183 nan 8.240 nan 0.000 0.457 18 I N 1.224 121.690 120.570 -0.173 0.000 2.226 18 I HA -0.160 4.008 4.170 -0.003 0.000 0.245 18 I C 2.746 178.717 176.117 -0.244 0.000 1.100 18 I CA 1.383 62.618 61.300 -0.108 0.000 1.374 18 I CB -0.340 37.636 38.000 -0.039 0.000 1.057 18 I HN 0.335 nan 8.210 nan 0.000 0.413 19 E N 1.545 121.300 120.200 -0.743 0.000 2.058 19 E HA -0.276 4.073 4.350 -0.003 0.000 0.194 19 E C 2.272 178.632 176.600 -0.401 0.000 0.997 19 E CA 1.578 57.565 56.400 -0.688 0.000 0.801 19 E CB -0.087 29.149 29.700 -0.775 0.000 0.746 19 E HN 0.462 nan 8.360 nan 0.000 0.450 20 A N 0.621 123.270 122.820 -0.284 0.000 1.940 20 A HA -0.205 4.113 4.320 -0.003 0.000 0.219 20 A C 1.916 179.391 177.584 -0.181 0.000 1.176 20 A CA 1.535 53.454 52.037 -0.196 0.000 0.631 20 A CB -1.261 17.662 19.000 -0.129 0.000 0.814 20 A HN 0.738 nan 8.150 nan 0.000 0.446 21 W N 1.786 122.885 121.300 -0.335 0.000 2.358 21 W HA -0.224 4.435 4.660 -0.003 0.000 0.303 21 W C 2.491 178.807 176.519 -0.338 0.000 1.208 21 W CA 3.007 60.119 57.345 -0.389 0.000 1.274 21 W CB -0.591 28.523 29.460 -0.577 0.000 1.138 21 W HN 0.413 nan 8.180 nan 0.000 0.515 22 T N -0.873 113.400 114.554 -0.468 0.000 2.759 22 T HA -0.313 4.035 4.350 -0.003 0.000 0.269 22 T C 1.860 176.179 174.700 -0.636 0.000 1.042 22 T CA 1.824 63.493 62.100 -0.719 0.000 1.140 22 T CB -0.691 67.866 68.868 -0.519 0.000 0.864 22 T HN 0.365 nan 8.240 nan 0.000 0.455 23 K N 0.824 120.918 120.400 -0.509 0.000 2.025 23 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 23 K C 2.664 179.062 176.600 -0.336 0.000 1.049 23 K CA 1.425 57.485 56.287 -0.378 0.000 0.933 23 K CB -0.236 32.090 32.500 -0.291 0.000 0.714 23 K HN 0.565 nan 8.250 nan 0.000 0.438 24 Q N 0.275 119.864 119.800 -0.353 0.000 2.083 24 Q HA -0.100 4.239 4.340 -0.003 0.000 0.198 24 Q C 2.005 177.800 176.000 -0.341 0.000 0.969 24 Q CA 1.236 56.867 55.803 -0.286 0.000 0.838 24 Q CB 0.040 28.647 28.738 -0.218 0.000 0.900 24 Q HN 0.241 nan 8.270 nan 0.000 0.436 25 V N 0.348 119.921 119.914 -0.569 0.000 2.490 25 V HA -0.226 3.892 4.120 -0.003 0.000 0.250 25 V C 1.849 177.719 176.094 -0.372 0.000 1.061 25 V CA 2.380 64.362 62.300 -0.530 0.000 1.064 25 V CB -0.413 30.843 31.823 -0.946 0.000 0.670 25 V HN 0.548 nan 8.190 nan 0.000 0.461 26 T N -0.543 113.779 114.554 -0.386 0.000 2.812 26 T HA -0.122 4.226 4.350 -0.003 0.000 0.264 26 T C 2.068 176.656 174.700 -0.186 0.000 1.042 26 T CA 1.671 63.615 62.100 -0.259 0.000 1.140 26 T CB -0.238 68.480 68.868 -0.250 0.000 0.870 26 T HN 0.551 nan 8.240 nan 0.000 0.445 27 S N 1.452 117.039 115.700 -0.188 0.000 2.365 27 S HA -0.154 4.314 4.470 -0.003 0.000 0.225 27 S C 1.963 176.495 174.600 -0.113 0.000 1.039 27 S CA 1.312 59.431 58.200 -0.135 0.000 1.033 27 S CB -0.290 62.831 63.200 -0.131 0.000 0.887 27 S HN 0.603 nan 8.310 nan 0.000 0.447 28 E N 0.575 120.699 120.200 -0.126 0.000 2.435 28 E HA 0.100 4.449 4.350 -0.003 0.000 0.195 28 E C -0.015 176.535 176.600 -0.083 0.000 1.029 28 E CA 0.216 56.561 56.400 -0.092 0.000 0.865 28 E CB 0.161 29.809 29.700 -0.087 0.000 0.833 28 E HN 0.343 nan 8.360 nan 0.000 0.510 29 N N 0.631 119.268 118.700 -0.104 0.000 2.646 29 N HA 0.074 4.812 4.740 -0.003 0.000 0.303 29 N C -2.250 173.203 175.510 -0.096 0.000 1.921 29 N CA -0.650 52.344 53.050 -0.093 0.000 0.872 29 N CB 1.154 39.581 38.487 -0.101 0.000 1.327 29 N HN 0.075 nan 8.380 nan 0.000 0.492 30 P HA -0.096 nan 4.420 nan 0.000 0.225 30 P C 0.558 177.816 177.300 -0.071 0.000 1.148 30 P CA 1.239 64.294 63.100 -0.074 0.000 0.779 30 P CB 0.192 31.856 31.700 -0.061 0.000 0.780 31 D N -1.178 119.176 120.400 -0.077 0.000 2.328 31 D HA 0.007 4.646 4.640 -0.003 0.000 0.226 31 D C 1.464 177.679 176.300 -0.141 0.000 1.066 31 D CA 0.166 54.112 54.000 -0.089 0.000 0.861 31 D CB -0.539 40.217 40.800 -0.074 0.000 0.912 31 D HN 0.253 nan 8.370 nan 0.000 0.521 32 L N -0.912 120.228 121.223 -0.137 0.000 3.227 32 L HA 0.358 4.697 4.340 -0.003 0.000 0.287 32 L C 0.045 176.852 176.870 -0.105 0.000 1.161 32 L CA 0.060 54.799 54.840 -0.169 0.000 1.048 32 L CB 1.112 43.055 42.059 -0.193 0.000 1.541 32 L HN -0.140 nan 8.230 nan 0.000 0.590 33 I N -0.013 120.503 120.570 -0.090 0.000 2.534 33 I HA 0.262 4.431 4.170 -0.003 0.000 0.288 33 I C -0.458 175.622 176.117 -0.062 0.000 1.077 33 I CA -0.381 60.876 61.300 -0.073 0.000 1.051 33 I CB 2.264 40.197 38.000 -0.111 0.000 1.234 33 I HN -0.055 nan 8.210 nan 0.000 0.425 34 S N 6.081 121.767 115.700 -0.024 0.000 2.537 34 S HA 0.686 5.154 4.470 -0.003 0.000 0.301 34 S C -0.632 173.973 174.600 0.008 0.000 1.092 34 S CA -0.901 57.295 58.200 -0.006 0.000 1.048 34 S CB 2.745 65.964 63.200 0.033 0.000 1.053 34 S HN 0.670 nan 8.310 nan 0.000 0.501 35 R N 1.237 121.734 120.500 -0.004 0.000 2.534 35 R HA 0.605 4.944 4.340 -0.003 0.000 0.301 35 R C -1.118 175.227 176.300 0.074 0.000 0.961 35 R CA -0.212 55.894 56.100 0.009 0.000 0.871 35 R CB 1.694 31.937 30.300 -0.095 0.000 1.170 35 R HN 1.036 nan 8.270 nan 0.000 0.446 36 T N -0.072 114.562 114.554 0.133 0.000 2.896 36 T HA 0.734 5.083 4.350 -0.003 0.000 0.297 36 T C -0.734 174.091 174.700 0.208 0.000 1.108 36 T CA -0.866 61.328 62.100 0.157 0.000 1.004 36 T CB 1.907 70.862 68.868 0.145 0.000 1.159 36 T HN 0.569 nan 8.240 nan 0.000 0.499 37 A N 1.600 124.524 122.820 0.175 0.000 2.292 37 A HA 0.694 5.013 4.320 -0.003 0.000 0.319 37 A C 1.015 178.632 177.584 0.055 0.000 1.206 37 A CA -1.117 50.973 52.037 0.088 0.000 0.835 37 A CB -0.135 18.880 19.000 0.025 0.000 1.164 37 A HN 1.170 nan 8.150 nan 0.000 0.505 38 I N -0.086 120.497 120.570 0.020 0.000 3.956 38 I HA 0.586 4.754 4.170 -0.003 0.000 0.333 38 I C 0.544 176.682 176.117 0.035 0.000 1.302 38 I CA 0.262 61.591 61.300 0.048 0.000 1.122 38 I CB 0.016 38.028 38.000 0.019 0.000 1.013 38 I HN 0.712 nan 8.210 nan 0.000 0.405 39 G N 1.109 109.905 108.800 -0.007 0.000 2.324 39 G HA2 0.352 4.310 3.960 -0.003 0.000 0.293 39 G HA3 0.352 4.310 3.960 -0.003 0.000 0.293 39 G C -0.998 173.870 174.900 -0.054 0.000 1.297 39 G CA -0.079 45.010 45.100 -0.019 0.000 0.853 39 G HN 0.252 nan 8.290 nan 0.000 0.535 40 T N -1.845 112.680 114.554 -0.050 0.000 2.908 40 T HA 0.762 5.111 4.350 -0.003 0.000 0.290 40 T C 0.736 175.403 174.700 -0.054 0.000 1.034 40 T CA 0.368 62.429 62.100 -0.064 0.000 1.010 40 T CB 1.472 70.307 68.868 -0.056 0.000 1.068 40 T HN 1.545 nan 8.240 nan 0.000 0.481 41 T N 0.006 114.522 114.554 -0.063 0.000 2.754 41 T HA 0.288 4.636 4.350 -0.003 0.000 0.286 41 T C 0.906 175.622 174.700 0.026 0.000 0.997 41 T CA -0.689 61.397 62.100 -0.024 0.000 0.982 41 T CB 0.109 68.943 68.868 -0.056 0.000 1.027 41 T HN 0.497 nan 8.240 nan 0.000 0.529 42 F N 0.478 120.396 119.950 -0.053 0.000 2.161 42 F HA 0.067 4.592 4.527 -0.003 0.000 0.300 42 F C 1.712 177.493 175.800 -0.033 0.000 1.089 42 F CA 1.402 59.380 58.000 -0.036 0.000 1.282 42 F CB -0.354 38.632 39.000 -0.024 0.000 1.010 42 F HN 0.406 nan 8.300 nan 0.000 0.485 43 L N -0.571 120.657 121.223 0.008 0.000 2.653 43 L HA 0.305 4.643 4.340 -0.003 0.000 0.231 43 L C 1.367 178.196 176.870 -0.069 0.000 1.153 43 L CA 0.491 55.295 54.840 -0.061 0.000 0.933 43 L CB -0.551 41.533 42.059 0.041 0.000 1.175 43 L HN 0.371 nan 8.230 nan 0.000 0.473 44 G N -0.199 108.553 108.800 -0.079 0.000 2.132 44 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.234 44 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.234 44 G C 0.055 174.940 174.900 -0.025 0.000 0.989 44 G CA -0.394 44.669 45.100 -0.061 0.000 0.676 44 G HN 0.373 nan 8.290 nan 0.000 0.522 45 N N 0.298 118.975 118.700 -0.039 0.000 2.493 45 N HA 0.261 5.000 4.740 -0.003 0.000 0.275 45 N C -0.034 175.428 175.510 -0.080 0.000 1.186 45 N CA -0.207 52.832 53.050 -0.019 0.000 0.978 45 N CB 0.461 38.862 38.487 -0.145 0.000 1.184 45 N HN 0.434 nan 8.380 nan 0.000 0.487 46 N N 0.607 119.265 118.700 -0.070 0.000 2.419 46 N HA 0.276 5.014 4.740 -0.003 0.000 0.264 46 N C -0.292 174.936 175.510 -0.470 0.000 1.031 46 N CA -0.296 52.555 53.050 -0.331 0.000 0.951 46 N CB 1.265 39.401 38.487 -0.585 0.000 1.101 46 N HN 0.360 nan 8.380 nan 0.000 0.488 47 I N 3.916 124.303 120.570 -0.306 0.000 2.311 47 I HA 0.065 4.234 4.170 -0.003 0.000 0.297 47 I C -0.388 175.657 176.117 -0.119 0.000 1.131 47 I CA -0.242 60.954 61.300 -0.174 0.000 1.289 47 I CB -0.537 37.407 38.000 -0.092 0.000 1.446 47 I HN 0.381 nan 8.210 nan 0.000 0.524 48 Y N 5.876 126.288 120.300 0.188 0.000 2.304 48 Y HA 0.401 4.949 4.550 -0.003 0.000 0.327 48 Y C 0.037 175.984 175.900 0.079 0.000 1.209 48 Y CA -0.523 57.661 58.100 0.140 0.000 1.299 48 Y CB 0.791 39.359 38.460 0.180 0.000 1.249 48 Y HN 0.389 nan 8.280 nan 0.000 0.519 49 L N 3.836 125.180 121.223 0.201 0.000 2.410 49 L HA 0.583 4.921 4.340 -0.003 0.000 0.270 49 L C -1.630 175.305 176.870 0.108 0.000 0.983 49 L CA -0.625 54.260 54.840 0.076 0.000 0.822 49 L CB 1.397 43.386 42.059 -0.118 0.000 1.285 49 L HN 0.515 nan 8.230 nan 0.000 0.409 50 L N 4.547 125.832 121.223 0.103 0.000 2.296 50 L HA 0.520 4.858 4.340 -0.003 0.000 0.286 50 L C -0.171 176.783 176.870 0.138 0.000 1.023 50 L CA -0.608 54.284 54.840 0.086 0.000 0.812 50 L CB 1.464 43.547 42.059 0.040 0.000 1.223 50 L HN 0.571 nan 8.230 nan 0.000 0.421 51 K N 3.350 123.830 120.400 0.133 0.000 2.268 51 K HA 0.437 4.756 4.320 -0.003 0.000 0.276 51 K C -1.158 175.457 176.600 0.025 0.000 1.080 51 K CA -0.452 55.883 56.287 0.081 0.000 0.910 51 K CB 0.950 33.529 32.500 0.131 0.000 1.163 51 K HN 0.365 nan 8.250 nan 0.000 0.465 52 V N 3.634 123.586 119.914 0.063 0.000 2.370 52 V HA 0.746 4.865 4.120 -0.003 0.000 0.279 52 V C 0.415 176.570 176.094 0.103 0.000 1.029 52 V CA -0.183 62.181 62.300 0.108 0.000 0.870 52 V CB 0.937 32.904 31.823 0.240 0.000 0.984 52 V HN 1.011 nan 8.190 nan 0.000 0.451 53 G N 4.010 112.812 108.800 0.003 0.000 2.347 53 G HA2 0.298 4.256 3.960 -0.003 0.000 0.303 53 G HA3 0.298 4.256 3.960 -0.003 0.000 0.303 53 G C -1.508 173.312 174.900 -0.134 0.000 1.481 53 G CA -1.094 43.983 45.100 -0.039 0.000 0.914 53 G HN 0.590 nan 8.290 nan 0.000 0.638 54 K N 1.350 121.645 120.400 -0.174 0.000 2.349 54 K HA 0.544 4.863 4.320 -0.003 0.000 0.289 54 K C -2.135 174.413 176.600 -0.086 0.000 1.064 54 K CA -1.380 54.794 56.287 -0.188 0.000 0.947 54 K CB 0.700 33.089 32.500 -0.184 0.000 1.007 54 K HN 0.211 nan 8.250 nan 0.000 0.478 55 P HA 0.152 nan 4.420 nan 0.000 0.266 55 P C -0.575 176.714 177.300 -0.019 0.000 1.195 55 P CA -0.167 62.912 63.100 -0.035 0.000 0.768 55 P CB 1.181 32.864 31.700 -0.028 0.000 0.838 56 G N 2.328 111.124 108.800 -0.006 0.000 2.523 56 G HA2 0.507 4.466 3.960 -0.003 0.000 0.291 56 G HA3 0.507 4.466 3.960 -0.003 0.000 0.291 56 G C -3.210 171.696 174.900 0.010 0.000 1.450 56 G CA -0.900 44.201 45.100 0.002 0.000 0.790 56 G HN 0.334 nan 8.290 nan 0.000 0.496 57 P HA 0.168 nan 4.420 nan 0.000 0.276 57 P C 0.175 177.486 177.300 0.018 0.000 1.230 57 P CA -0.155 62.955 63.100 0.016 0.000 0.776 57 P CB 0.551 32.259 31.700 0.013 0.000 0.888 58 N N 1.234 119.949 118.700 0.025 0.000 2.678 58 N HA -0.221 4.517 4.740 -0.003 0.000 0.268 58 N C -0.928 174.597 175.510 0.024 0.000 1.010 58 N CA 0.737 53.803 53.050 0.027 0.000 0.784 58 N CB -1.423 37.076 38.487 0.021 0.000 0.905 58 N HN 0.541 nan 8.380 nan 0.000 0.552 59 K N 0.794 121.208 120.400 0.024 0.000 2.143 59 K HA 0.422 4.740 4.320 -0.003 0.000 0.272 59 K C -1.755 174.858 176.600 0.020 0.000 1.001 59 K CA -1.476 54.817 56.287 0.010 0.000 0.915 59 K CB 0.930 33.423 32.500 -0.012 0.000 1.047 59 K HN 0.227 nan 8.250 nan 0.000 0.458 60 P HA 0.131 nan 4.420 nan 0.000 0.273 60 P C -1.252 176.047 177.300 -0.001 0.000 1.250 60 P CA -0.429 62.685 63.100 0.024 0.000 0.793 60 P CB 0.888 32.595 31.700 0.013 0.000 1.011 61 A N 0.851 123.701 122.820 0.051 0.000 2.556 61 A HA 0.743 5.062 4.320 -0.003 0.000 0.294 61 A C -0.865 176.779 177.584 0.099 0.000 1.091 61 A CA -0.800 51.257 52.037 0.035 0.000 0.704 61 A CB 1.179 20.310 19.000 0.218 0.000 1.300 61 A HN 0.434 nan 8.150 nan 0.000 0.406 62 I N 0.853 121.445 120.570 0.037 0.000 2.474 62 I HA 0.406 4.575 4.170 -0.003 0.000 0.294 62 I C -1.141 175.213 176.117 0.394 0.000 1.005 62 I CA -0.368 61.054 61.300 0.204 0.000 1.113 62 I CB 1.847 39.916 38.000 0.115 0.000 1.289 62 I HN 0.692 nan 8.210 nan 0.000 0.436 63 F N 7.341 127.496 119.950 0.341 0.000 2.436 63 F HA 0.645 5.171 4.527 -0.003 0.000 0.340 63 F C -0.410 175.493 175.800 0.171 0.000 1.113 63 F CA -0.537 57.687 58.000 0.373 0.000 1.022 63 F CB 1.411 40.700 39.000 0.482 0.000 1.128 63 F HN 0.376 nan 8.300 nan 0.000 0.466 64 M N 6.638 126.048 119.600 -0.316 0.000 2.267 64 M HA 0.312 4.790 4.480 -0.003 0.000 0.289 64 M C -2.121 173.968 176.300 -0.352 0.000 1.043 64 M CA -0.494 54.659 55.300 -0.244 0.000 0.928 64 M CB 1.551 34.004 32.600 -0.246 0.000 1.613 64 M HN 0.720 nan 8.290 nan 0.000 0.450 65 D N 3.225 123.575 120.400 -0.082 0.000 2.340 65 D HA 0.707 5.346 4.640 -0.003 0.000 0.240 65 D C -1.233 175.117 176.300 0.084 0.000 1.001 65 D CA -0.490 53.556 54.000 0.076 0.000 0.888 65 D CB 1.870 42.939 40.800 0.448 0.000 1.310 65 D HN 0.584 nan 8.370 nan 0.000 0.474 66 c N -0.238 118.403 118.600 0.068 0.000 2.913 66 c HA 0.897 5.465 4.570 -0.003 0.000 0.322 66 c C 1.148 175.166 174.090 -0.119 0.000 1.292 66 c CA 0.093 56.416 56.329 -0.010 0.000 1.649 66 c CB 0.897 43.400 42.510 -0.011 0.000 2.139 66 c HN 1.118 nan 8.230 nan 0.000 0.475 67 G N 0.377 108.953 108.800 -0.373 0.000 2.160 67 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.244 67 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.244 67 G C 0.345 175.172 174.900 -0.121 0.000 1.022 67 G CA 0.442 45.164 45.100 -0.631 0.000 0.741 67 G HN 0.642 nan 8.290 nan 0.000 0.508 68 F N 0.468 120.246 119.950 -0.285 0.000 2.065 68 F HA 0.062 4.587 4.527 -0.003 0.000 0.298 68 F C 1.920 177.629 175.800 -0.152 0.000 1.112 68 F CA 2.018 59.862 58.000 -0.259 0.000 1.212 68 F CB -0.083 38.627 39.000 -0.483 0.000 0.975 68 F HN 0.456 nan 8.300 nan 0.000 0.476 69 H N -1.859 117.329 119.070 0.197 0.000 2.476 69 H HA 0.458 5.012 4.556 -0.003 0.000 0.328 69 H C 0.862 176.376 175.328 0.310 0.000 1.073 69 H CA -0.283 55.890 56.048 0.210 0.000 1.229 69 H CB 1.626 31.497 29.762 0.180 0.000 1.432 69 H HN 0.094 nan 8.280 nan 0.000 0.477 70 A N 3.745 126.852 122.820 0.479 0.000 1.902 70 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 70 A C 2.130 180.126 177.584 0.687 0.000 1.181 70 A CA 1.409 53.822 52.037 0.626 0.000 0.623 70 A CB -0.303 19.072 19.000 0.624 0.000 0.818 70 A HN 0.858 nan 8.150 nan 0.000 0.443 71 R N 0.296 121.006 120.500 0.351 0.000 2.323 71 R HA 0.041 4.379 4.340 -0.003 0.000 0.198 71 R C -0.395 175.995 176.300 0.150 0.000 0.988 71 R CA 0.775 56.929 56.100 0.090 0.000 1.041 71 R CB -0.313 29.814 30.300 -0.289 0.000 0.926 71 R HN 0.512 nan 8.270 nan 0.000 0.476 72 E N 1.016 121.493 120.200 0.461 0.000 2.232 72 E HA -0.002 4.346 4.350 -0.003 0.000 0.296 72 E C -0.253 176.770 176.600 0.704 0.000 1.372 72 E CA -0.521 56.200 56.400 0.535 0.000 1.527 72 E CB 0.024 30.017 29.700 0.488 0.000 1.424 72 E HN 0.346 nan 8.360 nan 0.000 0.485 73 W N 0.310 121.734 121.300 0.207 0.000 2.392 73 W HA -0.136 4.522 4.660 -0.003 0.000 0.279 73 W C 1.818 178.534 176.519 0.329 0.000 1.225 73 W CA 0.052 57.435 57.345 0.063 0.000 1.233 73 W CB -0.441 28.691 29.460 -0.546 0.000 1.122 73 W HN 0.398 nan 8.180 nan 0.000 0.561 74 I N -0.050 120.865 120.570 0.575 0.000 2.493 74 I HA -0.223 3.945 4.170 -0.003 0.000 0.254 74 I C 2.611 179.034 176.117 0.510 0.000 1.160 74 I CA 1.670 63.331 61.300 0.601 0.000 1.445 74 I CB -0.838 37.426 38.000 0.440 0.000 1.086 74 I HN -0.129 nan 8.210 nan 0.000 0.433 75 S N 0.090 116.086 115.700 0.492 0.000 2.348 75 S HA -0.272 4.196 4.470 -0.003 0.000 0.221 75 S C 2.115 176.909 174.600 0.323 0.000 1.033 75 S CA 1.855 60.267 58.200 0.355 0.000 1.010 75 S CB -0.503 62.824 63.200 0.213 0.000 0.891 75 S HN 0.658 nan 8.310 nan 0.000 0.442 76 H N 1.486 120.682 119.070 0.210 0.000 2.353 76 H HA 0.057 4.611 4.556 -0.003 0.000 0.298 76 H C 2.432 177.855 175.328 0.158 0.000 1.103 76 H CA 1.542 57.650 56.048 0.100 0.000 1.293 76 H CB -0.924 28.772 29.762 -0.110 0.000 1.372 76 H HN 0.510 nan 8.280 nan 0.000 0.501 77 A N 0.474 123.552 122.820 0.431 0.000 1.933 77 A HA -0.170 4.149 4.320 -0.003 0.000 0.218 77 A C 2.179 179.972 177.584 0.348 0.000 1.175 77 A CA 1.436 53.682 52.037 0.348 0.000 0.628 77 A CB -0.934 18.305 19.000 0.399 0.000 0.814 77 A HN 0.419 nan 8.150 nan 0.000 0.444 78 F N 0.220 120.314 119.950 0.239 0.000 2.113 78 F HA -0.191 4.335 4.527 -0.003 0.000 0.297 78 F C 2.451 178.411 175.800 0.267 0.000 1.103 78 F CA 1.362 59.494 58.000 0.219 0.000 1.248 78 F CB -0.819 38.258 39.000 0.127 0.000 0.999 78 F HN 0.289 nan 8.300 nan 0.000 0.475 79 c N 0.583 119.194 118.600 0.019 0.000 2.413 79 c HA -0.218 4.351 4.570 -0.003 0.000 0.276 79 c C 2.781 176.913 174.090 0.072 0.000 1.248 79 c CA 1.495 57.790 56.329 -0.057 0.000 1.742 79 c CB -1.249 41.298 42.510 0.060 0.000 2.017 79 c HN 0.568 nan 8.230 nan 0.000 0.481 80 Q N -1.102 118.726 119.800 0.048 0.000 2.061 80 Q HA -0.249 4.089 4.340 -0.003 0.000 0.204 80 Q C 2.255 178.440 176.000 0.308 0.000 0.984 80 Q CA 1.884 57.643 55.803 -0.074 0.000 0.846 80 Q CB -0.319 28.148 28.738 -0.451 0.000 0.902 80 Q HN 0.844 nan 8.270 nan 0.000 0.421 81 W N 0.502 121.863 121.300 0.102 0.000 2.358 81 W HA -0.234 4.425 4.660 -0.002 0.000 0.303 81 W C 1.880 178.347 176.519 -0.086 0.000 1.208 81 W CA 1.228 58.608 57.345 0.057 0.000 1.274 81 W CB -0.437 29.049 29.460 0.042 0.000 1.138 81 W HN 0.178 nan 8.180 nan 0.000 0.515 82 F N 1.057 120.923 119.950 -0.140 0.000 2.102 82 F HA -0.248 4.277 4.527 -0.002 0.000 0.298 82 F C 2.187 177.903 175.800 -0.139 0.000 1.105 82 F CA 2.489 60.330 58.000 -0.264 0.000 1.239 82 F CB -0.887 37.763 39.000 -0.584 0.000 0.991 82 F HN -0.311 nan 8.300 nan 0.000 0.474 83 V N 1.245 121.251 119.914 0.153 0.000 2.343 83 V HA -0.317 3.801 4.120 -0.003 0.000 0.247 83 V C 2.615 178.689 176.094 -0.034 0.000 1.051 83 V CA 2.347 64.724 62.300 0.129 0.000 1.036 83 V CB -0.839 31.229 31.823 0.407 0.000 0.654 83 V HN 0.374 nan 8.190 nan 0.000 0.451 84 R N -0.135 120.336 120.500 -0.048 0.000 2.081 84 R HA -0.182 4.156 4.340 -0.003 0.000 0.235 84 R C 2.334 178.418 176.300 -0.359 0.000 1.131 84 R CA 1.656 57.584 56.100 -0.287 0.000 0.960 84 R CB -0.211 29.596 30.300 -0.820 0.000 0.856 84 R HN 0.454 nan 8.270 nan 0.000 0.436 85 E N 0.555 120.497 120.200 -0.430 0.000 2.058 85 E HA -0.205 4.144 4.350 -0.003 0.000 0.194 85 E C 1.905 178.334 176.600 -0.286 0.000 0.997 85 E CA 1.466 57.656 56.400 -0.351 0.000 0.801 85 E CB -0.430 29.095 29.700 -0.292 0.000 0.746 85 E HN 0.490 nan 8.360 nan 0.000 0.450 86 A N 1.174 123.756 122.820 -0.397 0.000 1.851 86 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 86 A C 2.585 180.112 177.584 -0.094 0.000 1.195 86 A CA 2.714 54.585 52.037 -0.278 0.000 0.622 86 A CB -1.048 17.736 19.000 -0.360 0.000 0.831 86 A HN 0.228 nan 8.150 nan 0.000 0.444 87 V N -1.990 117.862 119.914 -0.103 0.000 2.427 87 V HA -0.127 3.991 4.120 -0.003 0.000 0.248 87 V C 2.216 178.314 176.094 0.006 0.000 1.051 87 V CA 1.887 64.163 62.300 -0.040 0.000 1.048 87 V CB -0.896 30.890 31.823 -0.061 0.000 0.666 87 V HN 0.454 nan 8.190 nan 0.000 0.456 88 L N 1.390 122.584 121.223 -0.049 0.000 2.179 88 L HA -0.025 4.314 4.340 -0.003 0.000 0.208 88 L C 2.741 179.650 176.870 0.065 0.000 1.096 88 L CA 1.860 56.686 54.840 -0.024 0.000 0.779 88 L CB -0.828 41.158 42.059 -0.122 0.000 0.922 88 L HN 0.652 nan 8.230 nan 0.000 0.443 89 T N -4.613 109.971 114.554 0.049 0.000 3.060 89 T HA -0.060 4.289 4.350 -0.003 0.000 0.249 89 T C 0.608 175.373 174.700 0.107 0.000 1.079 89 T CA -0.333 61.825 62.100 0.098 0.000 1.013 89 T CB -0.375 68.501 68.868 0.013 0.000 0.975 89 T HN 0.106 nan 8.240 nan 0.000 0.518 90 Y N 2.574 122.870 120.300 -0.006 0.000 2.721 90 Y HA 0.351 4.899 4.550 -0.003 0.000 0.329 90 Y C 1.472 177.274 175.900 -0.164 0.000 1.211 90 Y CA 0.901 58.965 58.100 -0.061 0.000 1.512 90 Y CB -0.224 38.204 38.460 -0.052 0.000 1.249 90 Y HN 0.424 nan 8.280 nan 0.000 0.549 91 G N 3.666 111.864 108.800 -1.004 0.000 2.217 91 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.246 91 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.246 91 G C 0.455 174.864 174.900 -0.819 0.000 0.990 91 G CA 0.652 45.172 45.100 -0.966 0.000 0.627 91 G HN 0.716 nan 8.290 nan 0.000 0.522 92 Y N -0.105 120.059 120.300 -0.227 0.000 2.594 92 Y HA 0.426 4.974 4.550 -0.003 0.000 0.283 92 Y C 1.378 177.187 175.900 -0.152 0.000 1.140 92 Y CA 0.357 58.364 58.100 -0.155 0.000 1.261 92 Y CB 0.492 38.887 38.460 -0.108 0.000 1.358 92 Y HN 0.180 nan 8.280 nan 0.000 0.513 93 E N 1.626 121.820 120.200 -0.010 0.000 2.167 93 E HA 0.082 4.431 4.350 -0.003 0.000 0.284 93 E C 0.846 177.344 176.600 -0.170 0.000 1.016 93 E CA 0.299 56.658 56.400 -0.068 0.000 0.817 93 E CB 1.571 31.252 29.700 -0.032 0.000 1.080 93 E HN 0.362 nan 8.360 nan 0.000 0.397 94 S N 5.035 120.598 115.700 -0.228 0.000 2.368 94 S HA -0.200 4.268 4.470 -0.003 0.000 0.225 94 S C 1.515 175.898 174.600 -0.361 0.000 1.030 94 S CA 0.989 59.005 58.200 -0.306 0.000 0.999 94 S CB -0.341 62.651 63.200 -0.347 0.000 0.844 94 S HN 0.625 nan 8.310 nan 0.000 0.459 95 H N 0.698 119.584 119.070 -0.306 0.000 2.293 95 H HA 0.045 4.600 4.556 -0.002 0.000 0.300 95 H C 2.187 176.946 175.328 -0.948 0.000 1.082 95 H CA 1.926 57.608 56.048 -0.610 0.000 1.308 95 H CB -0.662 28.766 29.762 -0.556 0.000 1.375 95 H HN 0.498 nan 8.280 nan 0.000 0.495 96 M N 0.751 120.092 119.600 -0.431 0.000 2.279 96 M HA -0.100 4.378 4.480 -0.003 0.000 0.264 96 M C 1.925 178.221 176.300 -0.006 0.000 1.062 96 M CA 1.304 56.480 55.300 -0.206 0.000 1.099 96 M CB -0.316 32.264 32.600 -0.033 0.000 1.394 96 M HN 0.049 nan 8.290 nan 0.000 0.426 97 T N -0.087 114.396 114.554 -0.119 0.000 2.777 97 T HA -0.155 4.193 4.350 -0.003 0.000 0.266 97 T C 1.682 176.411 174.700 0.048 0.000 1.040 97 T CA 1.678 63.703 62.100 -0.125 0.000 1.141 97 T CB -0.269 68.364 68.868 -0.392 0.000 0.868 97 T HN 0.581 nan 8.240 nan 0.000 0.444 98 E N 0.424 120.607 120.200 -0.029 0.000 2.051 98 E HA -0.105 4.243 4.350 -0.003 0.000 0.192 98 E C 1.895 178.661 176.600 0.277 0.000 0.991 98 E CA 0.972 57.422 56.400 0.084 0.000 0.799 98 E CB -0.237 29.494 29.700 0.052 0.000 0.748 98 E HN 0.612 nan 8.360 nan 0.000 0.449 99 F N 0.769 120.810 119.950 0.152 0.000 2.065 99 F HA -0.251 4.274 4.527 -0.002 0.000 0.298 99 F C 2.403 178.278 175.800 0.126 0.000 1.112 99 F CA 0.533 58.630 58.000 0.162 0.000 1.212 99 F CB -0.163 39.029 39.000 0.319 0.000 0.975 99 F HN 0.093 nan 8.300 nan 0.000 0.476 100 L N -0.426 121.045 121.223 0.414 0.000 2.217 100 L HA -0.166 4.173 4.340 -0.003 0.000 0.211 100 L C 1.920 178.882 176.870 0.152 0.000 1.107 100 L CA 0.501 55.493 54.840 0.254 0.000 0.783 100 L CB -0.655 41.542 42.059 0.229 0.000 0.919 100 L HN 0.148 nan 8.230 nan 0.000 0.442 101 N N 0.715 119.550 118.700 0.226 0.000 2.106 101 N HA -0.126 4.612 4.740 -0.003 0.000 0.188 101 N C 1.713 177.274 175.510 0.084 0.000 1.029 101 N CA 1.279 54.421 53.050 0.154 0.000 0.848 101 N CB 0.026 38.608 38.487 0.159 0.000 1.007 101 N HN 0.333 nan 8.380 nan 0.000 0.423 102 K N -0.350 120.106 120.400 0.092 0.000 2.284 102 K HA 0.121 4.439 4.320 -0.003 0.000 0.198 102 K C 0.013 176.613 176.600 -0.001 0.000 1.048 102 K CA 0.371 56.688 56.287 0.049 0.000 0.987 102 K CB 0.282 32.823 32.500 0.067 0.000 0.800 102 K HN 0.108 nan 8.250 nan 0.000 0.486 103 L N -2.535 118.666 121.223 -0.037 0.000 2.322 103 L HA 0.579 4.917 4.340 -0.003 0.000 0.252 103 L C -1.419 175.324 176.870 -0.210 0.000 1.055 103 L CA -1.092 53.664 54.840 -0.140 0.000 0.849 103 L CB 1.013 42.935 42.059 -0.228 0.000 1.446 103 L HN -0.273 nan 8.230 nan 0.000 0.416 104 D N 0.343 120.575 120.400 -0.280 0.000 2.248 104 D HA 0.493 5.131 4.640 -0.003 0.000 0.246 104 D C -1.289 174.742 176.300 -0.449 0.000 1.027 104 D CA 0.258 54.066 54.000 -0.320 0.000 0.853 104 D CB 1.926 42.503 40.800 -0.373 0.000 1.243 104 D HN 0.389 nan 8.370 nan 0.000 0.462 105 F N 1.284 121.186 119.950 -0.080 0.000 2.385 105 F HA 0.250 4.775 4.527 -0.003 0.000 0.360 105 F C 0.179 175.905 175.800 -0.123 0.000 1.122 105 F CA -0.823 57.162 58.000 -0.025 0.000 1.090 105 F CB 0.734 39.834 39.000 0.166 0.000 1.150 105 F HN 0.185 nan 8.300 nan 0.000 0.472 106 Y N 3.180 123.592 120.300 0.187 0.000 2.504 106 Y HA 0.398 4.947 4.550 -0.002 0.000 0.351 106 Y C -0.140 175.611 175.900 -0.248 0.000 0.988 106 Y CA -0.762 57.352 58.100 0.023 0.000 1.239 106 Y CB 0.705 39.256 38.460 0.152 0.000 1.128 106 Y HN 0.186 nan 8.280 nan 0.000 0.525 107 V N 6.400 126.314 119.914 -0.000 0.000 2.347 107 V HA 0.185 4.304 4.120 -0.003 0.000 0.280 107 V C -0.179 175.869 176.094 -0.076 0.000 1.021 107 V CA -0.826 61.415 62.300 -0.098 0.000 0.847 107 V CB 1.472 33.314 31.823 0.032 0.000 0.990 107 V HN 0.617 nan 8.190 nan 0.000 0.444 108 L N 8.455 129.577 121.223 -0.167 0.000 2.272 108 L HA 0.396 4.734 4.340 -0.003 0.000 0.284 108 L C -1.536 175.379 176.870 0.074 0.000 1.045 108 L CA -1.832 53.000 54.840 -0.013 0.000 0.842 108 L CB 2.098 44.166 42.059 0.015 0.000 1.224 108 L HN 0.433 nan 8.230 nan 0.000 0.430 109 P HA -0.092 nan 4.420 nan 0.000 0.216 109 P C -0.382 177.001 177.300 0.139 0.000 1.153 109 P CA 0.899 64.123 63.100 0.206 0.000 0.848 109 P CB 0.260 32.186 31.700 0.376 0.000 0.787 110 V N -0.131 119.887 119.914 0.174 0.000 2.524 110 V HA 0.147 4.266 4.120 -0.003 0.000 0.297 110 V C 0.791 176.866 176.094 -0.031 0.000 1.035 110 V CA -0.470 61.846 62.300 0.027 0.000 0.867 110 V CB 1.807 33.673 31.823 0.072 0.000 1.004 110 V HN -0.140 nan 8.190 nan 0.000 0.426 111 L N 4.007 125.194 121.223 -0.061 0.000 2.084 111 L HA 0.311 4.650 4.340 -0.003 0.000 0.202 111 L C 1.355 178.138 176.870 -0.145 0.000 1.074 111 L CA 1.732 56.512 54.840 -0.100 0.000 0.757 111 L CB -0.132 41.815 42.059 -0.187 0.000 0.918 111 L HN 0.714 nan 8.230 nan 0.000 0.444 112 N N 0.246 118.882 118.700 -0.107 0.000 3.298 112 N HA 0.118 4.856 4.740 -0.003 0.000 0.292 112 N C 0.927 176.448 175.510 0.019 0.000 1.271 112 N CA 0.144 53.178 53.050 -0.028 0.000 1.184 112 N CB -0.417 38.107 38.487 0.062 0.000 1.452 112 N HN 0.412 nan 8.380 nan 0.000 0.534 113 I N -0.197 120.274 120.570 -0.164 0.000 2.315 113 I HA -0.215 3.953 4.170 -0.003 0.000 0.248 113 I C 1.287 177.333 176.117 -0.119 0.000 1.117 113 I CA 0.765 61.863 61.300 -0.335 0.000 1.404 113 I CB 0.029 37.468 38.000 -0.936 0.000 1.071 113 I HN 0.252 nan 8.210 nan 0.000 0.419 114 D N 1.100 121.465 120.400 -0.060 0.000 2.104 114 D HA -0.154 4.484 4.640 -0.003 0.000 0.194 114 D C 2.239 178.615 176.300 0.126 0.000 0.994 114 D CA 1.728 55.744 54.000 0.025 0.000 0.830 114 D CB -0.628 40.202 40.800 0.051 0.000 0.959 114 D HN 0.404 nan 8.370 nan 0.000 0.452 115 G N -0.521 108.411 108.800 0.220 0.000 2.408 115 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.217 115 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.217 115 G C 1.594 176.782 174.900 0.480 0.000 1.150 115 G CA 0.464 45.802 45.100 0.397 0.000 0.776 115 G HN 0.244 nan 8.290 nan 0.000 0.542 116 Y N 1.409 121.892 120.300 0.305 0.000 2.128 116 Y HA -0.108 4.440 4.550 -0.003 0.000 0.284 116 Y C 2.590 178.702 175.900 0.353 0.000 1.154 116 Y CA 1.293 59.593 58.100 0.332 0.000 1.149 116 Y CB -0.297 38.299 38.460 0.227 0.000 0.976 116 Y HN 0.182 nan 8.280 nan 0.000 0.505 117 I N -1.185 119.506 120.570 0.201 0.000 2.264 117 I HA -0.365 3.803 4.170 -0.003 0.000 0.248 117 I C 2.011 178.246 176.117 0.197 0.000 1.111 117 I CA 1.677 63.052 61.300 0.124 0.000 1.382 117 I CB -0.530 37.541 38.000 0.118 0.000 1.060 117 I HN 0.238 nan 8.210 nan 0.000 0.418 118 Y N 1.672 122.020 120.300 0.079 0.000 2.314 118 Y HA -0.238 4.310 4.550 -0.003 0.000 0.293 118 Y C 2.857 178.826 175.900 0.114 0.000 1.129 118 Y CA 1.827 59.934 58.100 0.012 0.000 1.201 118 Y CB -0.383 37.954 38.460 -0.204 0.000 0.999 118 Y HN 0.287 nan 8.280 nan 0.000 0.541 119 T N -3.974 110.774 114.554 0.322 0.000 2.962 119 T HA -0.197 4.151 4.350 -0.003 0.000 0.270 119 T C 1.519 176.362 174.700 0.238 0.000 1.088 119 T CA 1.186 63.469 62.100 0.305 0.000 1.127 119 T CB -0.667 68.525 68.868 0.540 0.000 0.883 119 T HN 0.435 nan 8.240 nan 0.000 0.493 120 W N 2.130 123.458 121.300 0.046 0.000 2.539 120 W HA 0.132 4.790 4.660 -0.003 0.000 0.281 120 W C 2.936 179.433 176.519 -0.037 0.000 1.220 120 W CA 1.167 58.518 57.345 0.010 0.000 1.332 120 W CB -0.270 29.087 29.460 -0.172 0.000 1.095 120 W HN 0.430 nan 8.180 nan 0.000 0.571 121 T N -3.605 111.015 114.554 0.110 0.000 3.031 121 T HA 0.133 4.481 4.350 -0.003 0.000 0.254 121 T C 1.618 176.223 174.700 -0.157 0.000 1.060 121 T CA 0.758 62.855 62.100 -0.006 0.000 1.135 121 T CB 0.175 69.032 68.868 -0.018 0.000 0.896 121 T HN -0.190 nan 8.240 nan 0.000 0.472 122 K N 0.144 120.327 120.400 -0.361 0.000 2.606 122 K HA 0.284 4.603 4.320 -0.003 0.000 0.199 122 K C -0.145 176.237 176.600 -0.363 0.000 1.403 122 K CA 0.112 56.102 56.287 -0.496 0.000 1.011 122 K CB 0.449 32.329 32.500 -1.034 0.000 1.623 122 K HN 0.231 nan 8.250 nan 0.000 0.512 123 N N 1.253 119.730 118.700 -0.371 0.000 2.581 123 N HA 0.098 4.837 4.740 -0.003 0.000 0.279 123 N C 0.218 175.763 175.510 0.059 0.000 1.124 123 N CA 0.085 53.100 53.050 -0.059 0.000 0.833 123 N CB 1.653 40.231 38.487 0.152 0.000 1.338 123 N HN -0.144 nan 8.380 nan 0.000 0.533 124 R N 3.106 123.584 120.500 -0.036 0.000 2.200 124 R HA 0.122 4.460 4.340 -0.003 0.000 0.234 124 R C 0.981 177.222 176.300 -0.098 0.000 1.127 124 R CA 1.563 57.581 56.100 -0.137 0.000 0.989 124 R CB 0.039 30.161 30.300 -0.297 0.000 0.869 124 R HN 0.538 nan 8.270 nan 0.000 0.459 125 M N -0.584 119.025 119.600 0.014 0.000 2.419 125 M HA 0.087 4.565 4.480 -0.003 0.000 0.252 125 M C -0.368 175.966 176.300 0.057 0.000 1.143 125 M CA -0.341 54.953 55.300 -0.011 0.000 0.985 125 M CB -0.493 32.113 32.600 0.011 0.000 1.489 125 M HN 0.188 nan 8.290 nan 0.000 0.484 126 W N 1.937 123.265 121.300 0.047 0.000 2.193 126 W HA -0.016 4.642 4.660 -0.003 0.000 0.338 126 W C 1.059 177.611 176.519 0.054 0.000 1.310 126 W CA 0.781 58.191 57.345 0.109 0.000 1.243 126 W CB 0.750 30.386 29.460 0.292 0.000 1.165 126 W HN 0.319 nan 8.180 nan 0.000 0.566 127 R N 2.717 122.831 120.500 -0.642 0.000 2.215 127 R HA 0.094 4.432 4.340 -0.003 0.000 0.190 127 R C 0.585 176.778 176.300 -0.179 0.000 0.968 127 R CA 0.162 56.051 56.100 -0.352 0.000 1.122 127 R CB 0.186 30.214 30.300 -0.454 0.000 1.151 127 R HN 0.313 nan 8.270 nan 0.000 0.582 128 K N 0.849 120.952 120.400 -0.496 0.000 2.386 128 K HA 0.112 4.430 4.320 -0.003 0.000 0.249 128 K C 0.355 177.150 176.600 0.325 0.000 1.055 128 K CA 0.217 56.477 56.287 -0.045 0.000 0.930 128 K CB 0.479 32.907 32.500 -0.120 0.000 1.230 128 K HN 0.175 nan 8.250 nan 0.000 0.507 129 T N -1.050 113.667 114.554 0.271 0.000 2.729 129 T HA 0.180 4.528 4.350 -0.003 0.000 0.298 129 T C 0.757 175.631 174.700 0.290 0.000 1.013 129 T CA -0.434 61.808 62.100 0.237 0.000 0.957 129 T CB 0.521 69.442 68.868 0.089 0.000 1.130 129 T HN 0.333 nan 8.240 nan 0.000 0.526 130 R N 0.420 120.967 120.500 0.079 0.000 2.629 130 R HA 0.264 4.603 4.340 -0.003 0.000 0.386 130 R C 0.477 176.648 176.300 -0.214 0.000 1.071 130 R CA -0.244 55.812 56.100 -0.073 0.000 1.104 130 R CB -0.156 30.055 30.300 -0.149 0.000 1.370 130 R HN 0.861 nan 8.270 nan 0.000 0.574 131 S N 0.318 115.752 115.700 -0.443 0.000 2.585 131 S HA 0.187 4.655 4.470 -0.003 0.000 0.273 131 S C 0.763 174.965 174.600 -0.663 0.000 1.339 131 S CA -0.463 56.981 58.200 -1.261 0.000 1.028 131 S CB 1.200 63.743 63.200 -1.096 0.000 0.906 131 S HN 0.271 nan 8.310 nan 0.000 0.528 132 T N 0.563 114.726 114.554 -0.652 0.000 2.849 132 T HA 0.396 4.744 4.350 -0.003 0.000 0.284 132 T C -0.401 174.225 174.700 -0.124 0.000 1.004 132 T CA -0.896 61.090 62.100 -0.190 0.000 1.021 132 T CB 0.093 68.963 68.868 0.003 0.000 1.013 132 T HN 0.690 nan 8.240 nan 0.000 0.527 133 N N 0.505 119.176 118.700 -0.048 0.000 2.296 133 N HA 0.493 5.231 4.740 -0.003 0.000 0.294 133 N C -0.569 174.939 175.510 -0.003 0.000 1.033 133 N CA -0.568 52.473 53.050 -0.015 0.000 0.839 133 N CB 2.071 40.532 38.487 -0.043 0.000 1.395 133 N HN 1.002 nan 8.380 nan 0.000 0.479 134 A N 0.490 123.321 122.820 0.018 0.000 2.546 134 A HA 0.435 4.753 4.320 -0.003 0.000 0.243 134 A C 1.332 178.918 177.584 0.004 0.000 1.063 134 A CA 0.970 53.019 52.037 0.019 0.000 0.757 134 A CB -0.526 18.492 19.000 0.030 0.000 0.991 134 A HN 1.004 nan 8.150 nan 0.000 0.503 135 G N 0.856 109.658 108.800 0.003 0.000 2.148 135 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.254 135 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.254 135 G C 0.379 175.271 174.900 -0.014 0.000 0.981 135 G CA 1.041 46.140 45.100 -0.002 0.000 0.670 135 G HN 2.056 nan 8.290 nan 0.000 0.528 136 T N -1.890 112.653 114.554 -0.019 0.000 2.889 136 T HA 0.581 4.929 4.350 -0.003 0.000 0.315 136 T C 1.409 176.096 174.700 -0.021 0.000 1.291 136 T CA 1.084 63.167 62.100 -0.029 0.000 1.028 136 T CB 1.047 69.880 68.868 -0.058 0.000 1.235 136 T HN 0.818 nan 8.240 nan 0.000 0.491 137 T N -0.241 114.304 114.554 -0.015 0.000 3.088 137 T HA 0.148 4.497 4.350 -0.003 0.000 0.259 137 T C 1.134 175.830 174.700 -0.007 0.000 1.122 137 T CA 0.093 62.189 62.100 -0.006 0.000 1.095 137 T CB -0.776 68.093 68.868 0.002 0.000 0.930 137 T HN 0.586 nan 8.240 nan 0.000 0.508 138 c N 2.671 121.260 118.600 -0.018 0.000 2.662 138 c HA 0.442 5.010 4.570 -0.003 0.000 0.420 138 c C 0.568 174.660 174.090 0.003 0.000 1.314 138 c CA -1.008 55.318 56.329 -0.004 0.000 1.963 138 c CB -0.887 41.594 42.510 -0.049 0.000 2.686 138 c HN 0.475 nan 8.230 nan 0.000 0.609 139 I N 2.836 123.456 120.570 0.084 0.000 2.441 139 I HA 0.678 4.847 4.170 -0.003 0.000 0.295 139 I C 0.567 176.825 176.117 0.234 0.000 0.994 139 I CA 0.678 62.032 61.300 0.091 0.000 1.144 139 I CB 0.652 38.647 38.000 -0.008 0.000 1.314 139 I HN 1.027 nan 8.210 nan 0.000 0.445 140 G N 4.259 113.145 108.800 0.143 0.000 2.629 140 G HA2 -0.027 3.932 3.960 -0.003 0.000 0.686 140 G HA3 -0.027 3.932 3.960 -0.003 0.000 0.686 140 G C -0.829 174.207 174.900 0.227 0.000 1.232 140 G CA -0.968 44.260 45.100 0.212 0.000 0.803 140 G HN 0.633 nan 8.290 nan 0.000 0.638 141 T N 0.916 115.578 114.554 0.180 0.000 2.893 141 T HA 0.515 4.864 4.350 -0.003 0.000 0.293 141 T C -0.774 173.995 174.700 0.115 0.000 1.027 141 T CA -0.426 61.773 62.100 0.166 0.000 0.988 141 T CB 1.912 70.806 68.868 0.044 0.000 1.043 141 T HN 0.751 nan 8.240 nan 0.000 0.461 142 D N 3.921 124.383 120.400 0.104 0.000 2.344 142 D HA 0.161 4.799 4.640 -0.003 0.000 0.253 142 D C -1.101 175.332 176.300 0.222 0.000 1.255 142 D CA -2.196 51.905 54.000 0.169 0.000 0.894 142 D CB 1.294 42.179 40.800 0.142 0.000 1.067 142 D HN 0.102 nan 8.370 nan 0.000 0.492 143 P HA -0.145 nan 4.420 nan 0.000 0.219 143 P C 0.698 178.277 177.300 0.464 0.000 1.146 143 P CA 0.709 63.948 63.100 0.232 0.000 0.808 143 P CB 0.364 32.061 31.700 -0.005 0.000 0.779 144 N N -0.388 118.622 118.700 0.517 0.000 2.322 144 N HA 0.018 4.757 4.740 -0.003 0.000 0.216 144 N C 0.847 176.541 175.510 0.307 0.000 1.144 144 N CA 0.072 53.393 53.050 0.452 0.000 0.830 144 N CB -0.216 38.491 38.487 0.367 0.000 1.034 144 N HN -0.102 nan 8.380 nan 0.000 0.484 145 R N -0.963 119.703 120.500 0.277 0.000 2.549 145 R HA 0.224 4.563 4.340 -0.003 0.000 0.344 145 R C 0.355 176.755 176.300 0.168 0.000 0.979 145 R CA -0.091 56.095 56.100 0.143 0.000 1.140 145 R CB -0.274 30.043 30.300 0.027 0.000 1.377 145 R HN 0.252 nan 8.270 nan 0.000 0.541 146 N N 0.040 118.941 118.700 0.335 0.000 2.205 146 N HA 0.105 4.844 4.740 -0.003 0.000 0.201 146 N C -0.671 175.002 175.510 0.272 0.000 1.128 146 N CA -0.009 53.237 53.050 0.326 0.000 0.867 146 N CB 0.451 39.037 38.487 0.165 0.000 0.996 146 N HN -0.125 nan 8.380 nan 0.000 0.503 147 F N 0.986 121.008 119.950 0.121 0.000 2.403 147 F HA 0.233 4.758 4.527 -0.003 0.000 0.326 147 F C 0.952 176.789 175.800 0.061 0.000 1.081 147 F CA -1.041 56.916 58.000 -0.071 0.000 1.041 147 F CB 0.672 39.589 39.000 -0.139 0.000 1.234 147 F HN -0.161 nan 8.300 nan 0.000 0.503 148 D N 2.489 122.914 120.400 0.041 0.000 2.489 148 D HA 0.354 4.992 4.640 -0.003 0.000 0.237 148 D C -0.814 175.655 176.300 0.283 0.000 1.212 148 D CA 0.410 54.502 54.000 0.152 0.000 1.058 148 D CB -0.013 40.849 40.800 0.105 0.000 1.098 148 D HN 0.543 nan 8.370 nan 0.000 0.509 149 A N 1.144 124.045 122.820 0.134 0.000 2.684 149 A HA 0.514 4.833 4.320 -0.003 0.000 0.289 149 A C 0.837 178.040 177.584 -0.635 0.000 1.139 149 A CA -0.176 51.701 52.037 -0.267 0.000 0.793 149 A CB 0.797 19.808 19.000 0.018 0.000 1.334 149 A HN 0.345 nan 8.150 nan 0.000 0.408 150 G N 0.919 109.263 108.800 -0.760 0.000 2.341 150 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.292 150 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.292 150 G C 0.310 175.205 174.900 -0.009 0.000 1.021 150 G CA 0.722 45.644 45.100 -0.297 0.000 0.905 150 G HN 1.854 nan 8.290 nan 0.000 0.508 151 W N -1.006 120.222 121.300 -0.120 0.000 2.476 151 W HA 0.266 4.924 4.660 -0.003 0.000 0.338 151 W C 1.328 177.834 176.519 -0.022 0.000 1.328 151 W CA 0.743 58.057 57.345 -0.051 0.000 1.300 151 W CB -0.132 29.294 29.460 -0.056 0.000 1.252 151 W HN 0.923 nan 8.180 nan 0.000 0.568 152 c N 4.947 123.079 118.600 -0.779 0.000 4.331 152 c HA -0.311 4.257 4.570 -0.003 0.000 0.293 152 c C 2.121 176.018 174.090 -0.322 0.000 1.436 152 c CA 1.970 57.831 56.329 -0.780 0.000 1.993 152 c CB -2.531 39.105 42.510 -1.456 0.000 1.266 152 c HN 0.939 nan 8.230 nan 0.000 0.795 153 T N -4.343 110.126 114.554 -0.142 0.000 3.035 153 T HA 0.302 4.651 4.350 -0.003 0.000 0.259 153 T C 0.585 175.271 174.700 -0.023 0.000 1.078 153 T CA 1.395 63.473 62.100 -0.036 0.000 1.132 153 T CB 0.429 69.322 68.868 0.042 0.000 0.900 153 T HN 0.953 nan 8.240 nan 0.000 0.480 154 T N -1.131 113.404 114.554 -0.032 0.000 3.047 154 T HA 0.471 4.819 4.350 -0.003 0.000 0.340 154 T C 0.578 175.268 174.700 -0.017 0.000 1.421 154 T CA 0.405 62.496 62.100 -0.014 0.000 1.090 154 T CB 0.841 69.714 68.868 0.008 0.000 1.292 154 T HN 0.921 nan 8.240 nan 0.000 0.480 155 G N 1.771 110.562 108.800 -0.016 0.000 2.175 155 G HA2 0.084 4.042 3.960 -0.003 0.000 0.265 155 G HA3 0.084 4.042 3.960 -0.003 0.000 0.265 155 G C 0.275 175.159 174.900 -0.026 0.000 0.979 155 G CA 0.410 45.508 45.100 -0.004 0.000 0.663 155 G HN 1.485 nan 8.290 nan 0.000 0.533 156 A N -0.805 121.973 122.820 -0.070 0.000 2.374 156 A HA 0.889 5.208 4.320 -0.003 0.000 0.317 156 A C 0.089 177.614 177.584 -0.098 0.000 1.094 156 A CA 0.576 52.546 52.037 -0.110 0.000 0.765 156 A CB 1.808 20.671 19.000 -0.230 0.000 1.268 156 A HN 1.431 nan 8.150 nan 0.000 0.438 157 S N -0.123 115.546 115.700 -0.052 0.000 2.509 157 S HA 0.477 4.946 4.470 -0.003 0.000 0.297 157 S C 1.094 175.745 174.600 0.085 0.000 1.118 157 S CA 0.247 58.449 58.200 0.004 0.000 1.074 157 S CB 0.886 64.103 63.200 0.029 0.000 1.038 157 S HN 1.235 nan 8.310 nan 0.000 0.498 158 T N 0.258 114.860 114.554 0.080 0.000 3.169 158 T HA 0.168 4.516 4.350 -0.003 0.000 0.250 158 T C 0.109 174.945 174.700 0.227 0.000 1.111 158 T CA -0.167 62.045 62.100 0.188 0.000 1.010 158 T CB -0.188 68.730 68.868 0.083 0.000 0.984 158 T HN 0.484 nan 8.240 nan 0.000 0.537 159 D N 2.041 122.489 120.400 0.080 0.000 2.274 159 D HA 0.296 4.934 4.640 -0.003 0.000 0.239 159 D C -1.909 174.082 176.300 -0.515 0.000 1.104 159 D CA -2.511 51.392 54.000 -0.161 0.000 0.840 159 D CB 2.239 42.983 40.800 -0.092 0.000 1.100 159 D HN -0.061 nan 8.370 nan 0.000 0.477 160 P HA -0.069 nan 4.420 nan 0.000 0.221 160 P C 1.030 178.066 177.300 -0.440 0.000 1.145 160 P CA 0.752 63.159 63.100 -1.156 0.000 0.795 160 P CB 0.248 31.526 31.700 -0.704 0.000 0.775 161 c N -1.521 116.918 118.600 -0.267 0.000 2.576 161 c HA 0.122 4.691 4.570 -0.003 0.000 0.267 161 c C 0.774 174.806 174.090 -0.097 0.000 1.364 161 c CA -0.086 56.166 56.329 -0.127 0.000 1.723 161 c CB -1.457 40.999 42.510 -0.089 0.000 1.778 161 c HN 0.208 nan 8.230 nan 0.000 0.572 162 D N 0.528 120.868 120.400 -0.101 0.000 2.277 162 D HA 0.169 4.807 4.640 -0.003 0.000 0.250 162 D C 0.910 177.173 176.300 -0.061 0.000 1.032 162 D CA -0.368 53.593 54.000 -0.065 0.000 0.947 162 D CB 0.566 41.344 40.800 -0.036 0.000 1.159 162 D HN 0.051 nan 8.370 nan 0.000 0.460 163 E N -0.334 119.808 120.200 -0.097 0.000 2.358 163 E HA -0.050 4.299 4.350 -0.003 0.000 0.195 163 E C 1.081 177.630 176.600 -0.085 0.000 1.010 163 E CA 0.755 57.065 56.400 -0.151 0.000 0.856 163 E CB -0.051 29.537 29.700 -0.187 0.000 0.795 163 E HN 0.532 nan 8.360 nan 0.000 0.504 164 T N -1.879 112.657 114.554 -0.031 0.000 3.214 164 T HA 0.045 4.393 4.350 -0.003 0.000 0.264 164 T C 0.382 175.112 174.700 0.050 0.000 1.012 164 T CA -0.665 61.437 62.100 0.003 0.000 0.901 164 T CB -0.685 68.170 68.868 -0.021 0.000 1.070 164 T HN -0.078 nan 8.240 nan 0.000 0.561 165 Y N 2.527 122.791 120.300 -0.059 0.000 2.805 165 Y HA 0.159 4.708 4.550 -0.003 0.000 0.331 165 Y C 1.543 177.428 175.900 -0.025 0.000 1.241 165 Y CA -1.511 56.561 58.100 -0.048 0.000 1.546 165 Y CB 0.180 38.620 38.460 -0.032 0.000 1.248 165 Y HN 0.533 nan 8.280 nan 0.000 0.559 166 c N 4.269 122.587 118.600 -0.469 0.000 2.626 166 c HA 0.653 5.221 4.570 -0.003 0.000 0.266 166 c C 1.072 174.888 174.090 -0.455 0.000 1.317 166 c CA 0.018 56.067 56.329 -0.466 0.000 1.716 166 c CB -1.560 40.533 42.510 -0.695 0.000 1.819 166 c HN 1.430 nan 8.230 nan 0.000 0.578 167 G N 0.995 109.041 108.800 -1.256 0.000 2.712 167 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.683 167 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.683 167 G C 0.512 175.322 174.900 -0.150 0.000 1.320 167 G CA 0.275 44.924 45.100 -0.751 0.000 0.847 167 G HN 1.208 nan 8.290 nan 0.000 0.553 168 S N -0.555 115.189 115.700 0.073 0.000 2.423 168 S HA 0.488 4.956 4.470 -0.003 0.000 0.231 168 S C 1.170 175.831 174.600 0.103 0.000 1.014 168 S CA 1.948 60.250 58.200 0.169 0.000 0.965 168 S CB 0.032 63.297 63.200 0.108 0.000 0.785 168 S HN 2.550 nan 8.310 nan 0.000 0.495 169 A N -0.095 122.707 122.820 -0.030 0.000 2.590 169 A HA 0.710 5.028 4.320 -0.003 0.000 0.294 169 A C -0.390 176.813 177.584 -0.636 0.000 1.046 169 A CA -0.583 51.108 52.037 -0.577 0.000 0.684 169 A CB -0.029 18.697 19.000 -0.456 0.000 1.279 169 A HN 1.198 nan 8.150 nan 0.000 0.415 170 A N 0.835 122.843 122.820 -1.353 0.000 2.603 170 A HA 0.416 4.735 4.320 -0.003 0.000 0.235 170 A C 0.814 178.116 177.584 -0.469 0.000 1.035 170 A CA 1.520 53.058 52.037 -0.832 0.000 0.755 170 A CB -0.743 17.771 19.000 -0.811 0.000 0.954 170 A HN 1.611 nan 8.150 nan 0.000 0.511 171 E N 0.570 120.533 120.200 -0.396 0.000 2.971 171 E HA -0.262 4.086 4.350 -0.003 0.000 0.278 171 E C 1.192 177.630 176.600 -0.269 0.000 1.009 171 E CA 0.774 56.922 56.400 -0.420 0.000 0.862 171 E CB -2.045 27.374 29.700 -0.468 0.000 1.436 171 E HN 1.121 nan 8.360 nan 0.000 0.434 172 S N -0.573 115.008 115.700 -0.199 0.000 2.474 172 S HA -0.104 4.365 4.470 -0.003 0.000 0.235 172 S C 0.781 175.328 174.600 -0.087 0.000 0.997 172 S CA 0.599 58.724 58.200 -0.125 0.000 0.949 172 S CB 0.246 63.398 63.200 -0.081 0.000 0.766 172 S HN 0.172 nan 8.310 nan 0.000 0.517 173 E N 1.538 121.674 120.200 -0.106 0.000 2.249 173 E HA 0.319 4.667 4.350 -0.003 0.000 0.280 173 E C 0.490 177.044 176.600 -0.077 0.000 1.016 173 E CA -0.318 56.041 56.400 -0.069 0.000 0.830 173 E CB 1.099 30.759 29.700 -0.066 0.000 1.081 173 E HN 0.322 nan 8.360 nan 0.000 0.395 174 K N 1.699 122.092 120.400 -0.013 0.000 2.103 174 K HA -0.207 4.111 4.320 -0.003 0.000 0.207 174 K C 1.365 177.932 176.600 -0.055 0.000 1.048 174 K CA 1.508 57.783 56.287 -0.019 0.000 0.930 174 K CB 0.173 32.692 32.500 0.032 0.000 0.716 174 K HN 0.335 nan 8.250 nan 0.000 0.444 175 E N -0.276 119.888 120.200 -0.059 0.000 2.046 175 E HA -0.128 4.220 4.350 -0.003 0.000 0.190 175 E C 2.130 178.666 176.600 -0.107 0.000 0.982 175 E CA 1.838 58.189 56.400 -0.080 0.000 0.800 175 E CB -0.392 29.249 29.700 -0.097 0.000 0.756 175 E HN 0.423 nan 8.360 nan 0.000 0.449 176 T N -0.414 114.044 114.554 -0.160 0.000 2.821 176 T HA -0.153 4.196 4.350 -0.003 0.000 0.267 176 T C 1.887 176.327 174.700 -0.433 0.000 1.046 176 T CA 1.406 63.339 62.100 -0.278 0.000 1.139 176 T CB -0.136 68.476 68.868 -0.425 0.000 0.871 176 T HN -0.049 nan 8.240 nan 0.000 0.454 177 K N 2.429 122.637 120.400 -0.320 0.000 2.057 177 K HA 0.202 4.520 4.320 -0.003 0.000 0.207 177 K C 2.440 178.950 176.600 -0.149 0.000 1.049 177 K CA 1.500 57.626 56.287 -0.268 0.000 0.931 177 K CB -1.106 31.284 32.500 -0.183 0.000 0.714 177 K HN 0.392 nan 8.250 nan 0.000 0.440 178 A N 0.984 123.756 122.820 -0.081 0.000 1.902 178 A HA -0.121 4.197 4.320 -0.003 0.000 0.217 178 A C 2.309 179.933 177.584 0.066 0.000 1.181 178 A CA 1.682 53.719 52.037 -0.000 0.000 0.623 178 A CB -0.782 18.219 19.000 0.002 0.000 0.818 178 A HN 0.430 nan 8.150 nan 0.000 0.443 179 L N -0.812 120.450 121.223 0.065 0.000 2.027 179 L HA -0.102 4.236 4.340 -0.003 0.000 0.206 179 L C 2.800 179.758 176.870 0.146 0.000 1.074 179 L CA 1.546 56.493 54.840 0.179 0.000 0.745 179 L CB -0.365 41.872 42.059 0.297 0.000 0.898 179 L HN 0.371 nan 8.230 nan 0.000 0.433 180 A N -0.564 122.229 122.820 -0.046 0.000 1.933 180 A HA -0.234 4.084 4.320 -0.003 0.000 0.218 180 A C 1.871 179.513 177.584 0.097 0.000 1.175 180 A CA 1.865 53.819 52.037 -0.139 0.000 0.628 180 A CB -0.680 17.907 19.000 -0.689 0.000 0.814 180 A HN 0.504 nan 8.150 nan 0.000 0.444 181 D N -1.086 119.336 120.400 0.037 0.000 2.097 181 D HA -0.140 4.499 4.640 -0.003 0.000 0.195 181 D C 1.600 177.960 176.300 0.099 0.000 0.989 181 D CA 1.283 55.321 54.000 0.063 0.000 0.827 181 D CB -0.406 40.417 40.800 0.040 0.000 0.966 181 D HN 0.483 nan 8.370 nan 0.000 0.456 182 F N 1.061 121.024 119.950 0.022 0.000 2.146 182 F HA -0.069 4.457 4.527 -0.003 0.000 0.298 182 F C 2.188 177.982 175.800 -0.009 0.000 1.096 182 F CA 1.019 59.025 58.000 0.010 0.000 1.275 182 F CB -0.132 38.890 39.000 0.038 0.000 1.008 182 F HN -0.125 nan 8.300 nan 0.000 0.480 183 I N -0.088 120.558 120.570 0.126 0.000 2.226 183 I HA -0.294 3.875 4.170 -0.003 0.000 0.245 183 I C 2.562 178.668 176.117 -0.019 0.000 1.100 183 I CA 1.346 62.663 61.300 0.028 0.000 1.374 183 I CB -0.506 37.577 38.000 0.139 0.000 1.057 183 I HN 0.065 nan 8.210 nan 0.000 0.413 184 R N 1.071 121.621 120.500 0.083 0.000 2.105 184 R HA -0.168 4.171 4.340 -0.003 0.000 0.239 184 R C 1.785 178.049 176.300 -0.059 0.000 1.135 184 R CA 1.615 57.739 56.100 0.039 0.000 0.967 184 R CB -0.123 30.243 30.300 0.110 0.000 0.861 184 R HN 0.337 nan 8.270 nan 0.000 0.442 185 N N 0.209 118.834 118.700 -0.126 0.000 2.515 185 N HA -0.026 4.712 4.740 -0.003 0.000 0.185 185 N C -0.654 174.720 175.510 -0.228 0.000 1.109 185 N CA 0.623 53.570 53.050 -0.171 0.000 0.903 185 N CB 0.241 38.608 38.487 -0.199 0.000 0.969 185 N HN 0.182 nan 8.380 nan 0.000 0.450 186 N N -0.035 118.507 118.700 -0.262 0.000 2.617 186 N HA 0.034 4.772 4.740 -0.003 0.000 0.263 186 N C 0.216 175.678 175.510 -0.080 0.000 1.074 186 N CA 0.107 53.031 53.050 -0.210 0.000 0.841 186 N CB 1.678 39.938 38.487 -0.380 0.000 1.221 186 N HN -0.012 nan 8.380 nan 0.000 0.529 187 S N 0.948 116.635 115.700 -0.021 0.000 2.408 187 S HA -0.366 4.103 4.470 -0.003 0.000 0.255 187 S C 1.470 176.086 174.600 0.026 0.000 1.360 187 S CA 2.396 60.594 58.200 -0.004 0.000 1.631 187 S CB -1.292 61.904 63.200 -0.007 0.000 2.214 187 S HN 0.639 nan 8.310 nan 0.000 0.732 188 S N 0.885 116.617 115.700 0.052 0.000 2.514 188 S HA 0.467 4.936 4.470 -0.003 0.000 0.223 188 S C 0.655 175.338 174.600 0.138 0.000 1.046 188 S CA 0.024 58.279 58.200 0.093 0.000 0.914 188 S CB -0.317 62.957 63.200 0.124 0.000 0.807 188 S HN 0.640 nan 8.310 nan 0.000 0.497 189 I N 2.935 123.602 120.570 0.162 0.000 2.517 189 I HA 0.174 4.342 4.170 -0.003 0.000 0.285 189 I C 0.952 177.173 176.117 0.175 0.000 1.106 189 I CA -0.316 61.119 61.300 0.225 0.000 1.402 189 I CB 0.861 39.014 38.000 0.254 0.000 1.399 189 I HN 0.071 nan 8.210 nan 0.000 0.535 190 K N 4.997 125.516 120.400 0.198 0.000 2.370 190 K HA 0.413 4.731 4.320 -0.003 0.000 0.194 190 K C 0.126 176.905 176.600 0.298 0.000 1.070 190 K CA 0.232 56.641 56.287 0.204 0.000 0.998 190 K CB 0.816 33.417 32.500 0.169 0.000 0.911 190 K HN 0.662 nan 8.250 nan 0.000 0.533 191 A N 0.333 123.345 122.820 0.320 0.000 2.572 191 A HA 0.605 4.923 4.320 -0.003 0.000 0.295 191 A C -2.042 175.812 177.584 0.450 0.000 1.072 191 A CA -0.653 51.621 52.037 0.395 0.000 0.691 191 A CB 1.181 20.421 19.000 0.401 0.000 1.291 191 A HN 0.122 nan 8.150 nan 0.000 0.404 192 Y N 1.284 121.775 120.300 0.320 0.000 2.361 192 Y HA 0.727 5.276 4.550 -0.003 0.000 0.337 192 Y C -1.533 174.599 175.900 0.387 0.000 0.965 192 Y CA -0.881 57.433 58.100 0.357 0.000 1.091 192 Y CB 1.508 40.117 38.460 0.249 0.000 1.182 192 Y HN 0.595 nan 8.280 nan 0.000 0.450 193 L N 6.286 127.377 121.223 -0.220 0.000 2.404 193 L HA 0.496 4.834 4.340 -0.003 0.000 0.272 193 L C -0.495 176.204 176.870 -0.284 0.000 0.980 193 L CA -0.756 54.067 54.840 -0.028 0.000 0.836 193 L CB 2.168 44.302 42.059 0.125 0.000 1.238 193 L HN 0.636 nan 8.230 nan 0.000 0.408 194 T N 4.282 118.766 114.554 -0.117 0.000 2.792 194 T HA 0.622 4.971 4.350 -0.003 0.000 0.280 194 T C -0.535 174.284 174.700 0.197 0.000 0.990 194 T CA -0.450 61.621 62.100 -0.048 0.000 0.960 194 T CB 0.708 69.527 68.868 -0.083 0.000 0.939 194 T HN 0.253 nan 8.240 nan 0.000 0.439 195 I N 6.242 126.901 120.570 0.148 0.000 2.321 195 I HA 0.432 4.600 4.170 -0.003 0.000 0.291 195 I C 0.602 176.817 176.117 0.163 0.000 0.998 195 I CA -0.521 60.894 61.300 0.192 0.000 1.227 195 I CB 0.737 38.812 38.000 0.125 0.000 1.368 195 I HN 0.714 nan 8.210 nan 0.000 0.466 196 H N 3.357 122.524 119.070 0.160 0.000 2.869 196 H HA 0.711 5.265 4.556 -0.003 0.000 0.342 196 H C -0.387 175.088 175.328 0.245 0.000 1.250 196 H CA -0.668 55.504 56.048 0.207 0.000 1.217 196 H CB 2.672 32.540 29.762 0.177 0.000 1.917 196 H HN 0.615 nan 8.280 nan 0.000 0.586 197 S N -0.008 115.962 115.700 0.451 0.000 2.596 197 S HA 0.495 4.963 4.470 -0.003 0.000 0.270 197 S C -1.450 173.419 174.600 0.448 0.000 1.155 197 S CA -0.874 57.567 58.200 0.400 0.000 0.827 197 S CB 1.772 65.229 63.200 0.429 0.000 1.130 197 S HN 0.620 nan 8.310 nan 0.000 0.467 198 Y N -1.170 119.216 120.300 0.144 0.000 2.730 198 Y HA 0.933 5.482 4.550 -0.003 0.000 0.325 198 Y C 0.885 176.759 175.900 -0.044 0.000 1.132 198 Y CA -0.805 57.303 58.100 0.013 0.000 1.206 198 Y CB 1.056 39.455 38.460 -0.101 0.000 1.390 198 Y HN 0.792 nan 8.280 nan 0.000 0.555 199 S N -2.032 113.654 115.700 -0.023 0.000 3.857 199 S HA -0.142 4.327 4.470 -0.003 0.000 0.140 199 S C -0.636 173.827 174.600 -0.228 0.000 0.889 199 S CA 0.082 58.191 58.200 -0.150 0.000 0.957 199 S CB -0.999 62.055 63.200 -0.245 0.000 0.735 199 S HN 0.798 nan 8.310 nan 0.000 0.714 200 Q N 0.298 119.873 119.800 -0.376 0.000 2.448 200 Q HA -0.143 4.196 4.340 -0.003 0.000 0.357 200 Q C -0.714 174.746 176.000 -0.899 0.000 1.443 200 Q CA 1.108 56.298 55.803 -1.021 0.000 0.996 200 Q CB -1.258 27.029 28.738 -0.752 0.000 1.180 200 Q HN 0.639 nan 8.270 nan 0.000 0.338 201 M N 1.235 120.521 119.600 -0.523 0.000 2.501 201 M HA 0.584 5.062 4.480 -0.003 0.000 0.293 201 M C -0.575 175.774 176.300 0.082 0.000 1.192 201 M CA -0.750 54.481 55.300 -0.114 0.000 0.886 201 M CB 2.186 34.700 32.600 -0.143 0.000 1.710 201 M HN 0.198 nan 8.290 nan 0.000 0.457 202 I N 3.721 124.333 120.570 0.069 0.000 2.354 202 I HA 0.418 4.586 4.170 -0.003 0.000 0.286 202 I C -1.017 175.066 176.117 -0.057 0.000 1.007 202 I CA -0.512 60.670 61.300 -0.198 0.000 1.167 202 I CB 0.913 38.684 38.000 -0.381 0.000 1.320 202 I HN 0.475 nan 8.210 nan 0.000 0.458 203 L N 7.409 128.584 121.223 -0.079 0.000 2.325 203 L HA 0.549 4.888 4.340 -0.003 0.000 0.278 203 L C -0.703 176.211 176.870 0.072 0.000 1.023 203 L CA -0.890 53.897 54.840 -0.090 0.000 0.811 203 L CB 1.227 43.180 42.059 -0.176 0.000 1.249 203 L HN 0.481 nan 8.230 nan 0.000 0.431 204 Y N 1.030 121.313 120.300 -0.027 0.000 2.634 204 Y HA 0.768 5.316 4.550 -0.003 0.000 0.340 204 Y C -2.906 172.828 175.900 -0.277 0.000 1.058 204 Y CA -3.579 54.422 58.100 -0.165 0.000 1.081 204 Y CB 0.233 38.583 38.460 -0.183 0.000 1.295 204 Y HN 0.288 nan 8.280 nan 0.000 0.487 205 P HA 0.069 nan 4.420 nan 0.000 0.269 205 P C -1.371 175.690 177.300 -0.399 0.000 1.217 205 P CA 0.467 63.252 63.100 -0.525 0.000 0.783 205 P CB 0.309 31.318 31.700 -1.152 0.000 0.898 206 Y N -0.493 119.647 120.300 -0.267 0.000 2.496 206 Y HA 0.312 4.861 4.550 -0.003 0.000 0.331 206 Y C 1.648 177.359 175.900 -0.316 0.000 1.140 206 Y CA 0.353 58.263 58.100 -0.317 0.000 1.166 206 Y CB 1.593 39.776 38.460 -0.462 0.000 1.249 206 Y HN 0.249 nan 8.280 nan 0.000 0.479 207 S N -0.295 115.373 115.700 -0.054 0.000 2.524 207 S HA -0.042 4.427 4.470 -0.003 0.000 0.222 207 S C 0.954 175.517 174.600 -0.060 0.000 1.040 207 S CA -0.075 58.070 58.200 -0.092 0.000 0.915 207 S CB 0.048 63.223 63.200 -0.043 0.000 0.831 207 S HN 0.765 nan 8.310 nan 0.000 0.492 208 Y N 1.212 121.513 120.300 0.001 0.000 2.457 208 Y HA 0.625 5.173 4.550 -0.003 0.000 0.263 208 Y C -0.119 175.721 175.900 -0.099 0.000 1.164 208 Y CA -0.422 57.659 58.100 -0.031 0.000 1.274 208 Y CB 0.144 38.630 38.460 0.043 0.000 1.097 208 Y HN -0.000 nan 8.280 nan 0.000 0.523 209 D N -1.441 118.629 120.400 -0.549 0.000 2.769 209 D HA 0.151 4.789 4.640 -0.003 0.000 0.219 209 D C -0.693 175.370 176.300 -0.395 0.000 1.245 209 D CA -0.899 52.829 54.000 -0.453 0.000 0.801 209 D CB 0.546 41.025 40.800 -0.535 0.000 1.598 209 D HN -0.007 nan 8.370 nan 0.000 0.485 210 Y N 1.362 121.574 120.300 -0.147 0.000 2.639 210 Y HA -0.026 4.522 4.550 -0.003 0.000 0.297 210 Y C 1.161 177.008 175.900 -0.090 0.000 1.151 210 Y CA 0.413 58.455 58.100 -0.096 0.000 1.335 210 Y CB -0.053 38.369 38.460 -0.064 0.000 0.994 210 Y HN 0.201 nan 8.280 nan 0.000 0.548 211 K N 0.392 120.767 120.400 -0.043 0.000 2.414 211 K HA 0.186 4.504 4.320 -0.003 0.000 0.272 211 K C -0.782 175.858 176.600 0.066 0.000 0.993 211 K CA -0.433 55.823 56.287 -0.052 0.000 0.964 211 K CB 0.605 32.986 32.500 -0.198 0.000 0.925 211 K HN -0.082 nan 8.250 nan 0.000 0.487 212 L N 2.996 124.294 121.223 0.124 0.000 2.379 212 L HA 0.406 4.745 4.340 -0.003 0.000 0.269 212 L C -2.019 175.017 176.870 0.277 0.000 1.084 212 L CA -2.263 52.690 54.840 0.188 0.000 0.802 212 L CB 0.560 42.687 42.059 0.113 0.000 1.175 212 L HN 0.767 nan 8.230 nan 0.000 0.448 213 P HA 0.028 nan 4.420 nan 0.000 0.272 213 P C 0.244 177.628 177.300 0.140 0.000 1.223 213 P CA -0.318 62.822 63.100 0.068 0.000 0.784 213 P CB 0.765 32.101 31.700 -0.607 0.000 0.923 214 E N 3.105 123.446 120.200 0.235 0.000 2.085 214 E HA -0.217 4.131 4.350 -0.003 0.000 0.194 214 E C 0.669 177.322 176.600 0.087 0.000 0.994 214 E CA 1.747 58.234 56.400 0.144 0.000 0.801 214 E CB -0.445 29.330 29.700 0.125 0.000 0.743 214 E HN 0.685 nan 8.360 nan 0.000 0.453 215 N N 0.083 118.833 118.700 0.084 0.000 2.378 215 N HA 0.005 4.743 4.740 -0.003 0.000 0.243 215 N C 1.067 176.547 175.510 -0.050 0.000 1.137 215 N CA 0.162 53.221 53.050 0.015 0.000 0.862 215 N CB -0.186 38.293 38.487 -0.013 0.000 1.116 215 N HN 0.046 nan 8.380 nan 0.000 0.499 216 N N 1.511 120.190 118.700 -0.034 0.000 2.137 216 N HA -0.252 4.487 4.740 -0.003 0.000 0.190 216 N C 1.819 177.289 175.510 -0.067 0.000 1.017 216 N CA 1.721 54.739 53.050 -0.054 0.000 0.859 216 N CB -0.087 38.430 38.487 0.050 0.000 1.002 216 N HN 0.462 nan 8.380 nan 0.000 0.428 217 A N 0.697 123.508 122.820 -0.014 0.000 1.877 217 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 217 A C 2.042 179.610 177.584 -0.026 0.000 1.186 217 A CA 1.833 53.872 52.037 0.003 0.000 0.620 217 A CB -0.879 18.138 19.000 0.028 0.000 0.822 217 A HN 0.777 nan 8.150 nan 0.000 0.443 218 E N -0.116 120.068 120.200 -0.027 0.000 2.152 218 E HA -0.056 4.293 4.350 -0.003 0.000 0.192 218 E C 1.862 178.397 176.600 -0.108 0.000 0.983 218 E CA 0.825 57.212 56.400 -0.021 0.000 0.818 218 E CB -0.438 29.308 29.700 0.077 0.000 0.758 218 E HN 0.548 nan 8.360 nan 0.000 0.467 219 L N 1.363 122.463 121.223 -0.205 0.000 2.046 219 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 219 L C 2.768 179.355 176.870 -0.472 0.000 1.077 219 L CA 1.379 55.984 54.840 -0.391 0.000 0.747 219 L CB -0.740 40.807 42.059 -0.854 0.000 0.896 219 L HN 0.374 nan 8.230 nan 0.000 0.432 220 N N 0.351 118.825 118.700 -0.377 0.000 2.120 220 N HA -0.194 4.544 4.740 -0.003 0.000 0.188 220 N C 1.514 176.991 175.510 -0.055 0.000 1.024 220 N CA 1.290 54.336 53.050 -0.007 0.000 0.852 220 N CB 0.016 38.610 38.487 0.179 0.000 1.003 220 N HN 0.340 nan 8.380 nan 0.000 0.424 221 N N 1.218 119.864 118.700 -0.092 0.000 2.223 221 N HA -0.134 4.605 4.740 -0.003 0.000 0.185 221 N C 1.698 177.075 175.510 -0.221 0.000 1.016 221 N CA 0.432 53.412 53.050 -0.118 0.000 0.863 221 N CB -0.403 38.044 38.487 -0.067 0.000 0.983 221 N HN 0.284 nan 8.380 nan 0.000 0.429 222 L N 1.004 122.068 121.223 -0.265 0.000 2.044 222 L HA 0.121 4.459 4.340 -0.003 0.000 0.205 222 L C 2.084 178.730 176.870 -0.372 0.000 1.075 222 L CA 1.434 56.069 54.840 -0.341 0.000 0.747 222 L CB -1.098 40.751 42.059 -0.350 0.000 0.903 222 L HN 0.086 nan 8.230 nan 0.000 0.435 223 A N -0.388 122.222 122.820 -0.351 0.000 1.940 223 A HA -0.280 4.038 4.320 -0.003 0.000 0.219 223 A C 2.459 179.608 177.584 -0.724 0.000 1.176 223 A CA 2.073 53.841 52.037 -0.449 0.000 0.631 223 A CB -0.669 18.283 19.000 -0.081 0.000 0.814 223 A HN 0.530 nan 8.150 nan 0.000 0.446 224 K N -0.365 119.517 120.400 -0.865 0.000 2.026 224 K HA -0.090 4.228 4.320 -0.003 0.000 0.208 224 K C 2.117 178.360 176.600 -0.595 0.000 1.048 224 K CA 1.294 56.966 56.287 -1.024 0.000 0.929 224 K CB -0.332 31.822 32.500 -0.578 0.000 0.713 224 K HN 0.362 nan 8.250 nan 0.000 0.439 225 A N 0.770 123.282 122.820 -0.512 0.000 1.969 225 A HA -0.015 4.304 4.320 -0.003 0.000 0.218 225 A C 2.243 179.340 177.584 -0.811 0.000 1.169 225 A CA 1.578 53.258 52.037 -0.595 0.000 0.635 225 A CB -0.578 18.061 19.000 -0.601 0.000 0.810 225 A HN 0.483 nan 8.150 nan 0.000 0.445 226 A N 0.067 122.452 122.820 -0.724 0.000 1.898 226 A HA 0.014 4.333 4.320 -0.003 0.000 0.216 226 A C 2.297 179.639 177.584 -0.404 0.000 1.181 226 A CA 1.998 53.708 52.037 -0.546 0.000 0.620 226 A CB -1.157 17.629 19.000 -0.358 0.000 0.819 226 A HN 1.103 nan 8.150 nan 0.000 0.442 227 V N -1.555 118.123 119.914 -0.392 0.000 2.515 227 V HA -0.174 3.945 4.120 -0.003 0.000 0.250 227 V C 2.173 178.139 176.094 -0.214 0.000 1.058 227 V CA 2.346 64.478 62.300 -0.280 0.000 1.064 227 V CB -0.879 30.868 31.823 -0.127 0.000 0.675 227 V HN 0.554 nan 8.190 nan 0.000 0.461 228 K N 0.671 120.923 120.400 -0.247 0.000 2.026 228 K HA -0.276 4.042 4.320 -0.003 0.000 0.208 228 K C 2.287 178.777 176.600 -0.183 0.000 1.048 228 K CA 2.125 58.302 56.287 -0.183 0.000 0.929 228 K CB -0.177 32.202 32.500 -0.202 0.000 0.713 228 K HN 0.577 nan 8.250 nan 0.000 0.439 229 E N 1.232 121.275 120.200 -0.262 0.000 2.051 229 E HA -0.191 4.157 4.350 -0.003 0.000 0.192 229 E C 2.014 178.526 176.600 -0.147 0.000 0.991 229 E CA 1.196 57.478 56.400 -0.196 0.000 0.799 229 E CB -0.365 29.193 29.700 -0.236 0.000 0.748 229 E HN 0.389 nan 8.360 nan 0.000 0.449 230 L N -0.330 120.782 121.223 -0.184 0.000 2.081 230 L HA -0.183 4.156 4.340 -0.003 0.000 0.212 230 L C 2.158 178.957 176.870 -0.119 0.000 1.080 230 L CA 1.726 56.458 54.840 -0.179 0.000 0.754 230 L CB -0.326 41.531 42.059 -0.336 0.000 0.893 230 L HN 0.299 nan 8.230 nan 0.000 0.433 231 A N -0.990 121.773 122.820 -0.094 0.000 2.067 231 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 231 A C 2.249 179.808 177.584 -0.041 0.000 1.156 231 A CA 1.337 53.355 52.037 -0.031 0.000 0.683 231 A CB -0.880 18.114 19.000 -0.009 0.000 0.808 231 A HN 0.607 nan 8.150 nan 0.000 0.455 232 T N -2.175 112.336 114.554 -0.072 0.000 2.929 232 T HA -0.103 4.245 4.350 -0.003 0.000 0.271 232 T C 1.604 176.236 174.700 -0.112 0.000 1.085 232 T CA 1.496 63.554 62.100 -0.071 0.000 1.125 232 T CB -0.269 68.558 68.868 -0.068 0.000 0.874 232 T HN 0.177 nan 8.240 nan 0.000 0.494 233 L N -0.755 120.354 121.223 -0.189 0.000 2.130 233 L HA 0.307 4.645 4.340 -0.003 0.000 0.200 233 L C 1.235 177.798 176.870 -0.511 0.000 1.075 233 L CA 1.383 55.967 54.840 -0.427 0.000 0.768 233 L CB -0.131 41.569 42.059 -0.598 0.000 0.933 233 L HN 0.270 nan 8.230 nan 0.000 0.451 234 Y N -1.292 119.018 120.300 0.016 0.000 2.610 234 Y HA 0.503 5.051 4.550 -0.003 0.000 0.254 234 Y C 1.497 177.413 175.900 0.027 0.000 1.110 234 Y CA -0.287 57.826 58.100 0.022 0.000 1.238 234 Y CB 0.251 38.725 38.460 0.024 0.000 1.322 234 Y HN 0.130 nan 8.280 nan 0.000 0.547 235 G N 0.464 109.340 108.800 0.126 0.000 2.159 235 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.256 235 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.256 235 G C 0.214 175.183 174.900 0.114 0.000 0.977 235 G CA 0.359 45.516 45.100 0.095 0.000 0.652 235 G HN 0.228 nan 8.290 nan 0.000 0.531 236 T N 1.716 116.364 114.554 0.155 0.000 2.829 236 T HA 0.364 4.712 4.350 -0.003 0.000 0.293 236 T C 0.516 175.341 174.700 0.209 0.000 0.970 236 T CA 0.513 62.725 62.100 0.187 0.000 1.168 236 T CB 0.814 69.831 68.868 0.248 0.000 0.911 236 T HN 0.347 nan 8.240 nan 0.000 0.535 237 K N 3.262 123.779 120.400 0.195 0.000 2.240 237 K HA 0.328 4.646 4.320 -0.003 0.000 0.271 237 K C -0.856 175.911 176.600 0.277 0.000 1.018 237 K CA -0.581 55.824 56.287 0.197 0.000 0.874 237 K CB 0.829 33.395 32.500 0.110 0.000 1.098 237 K HN 0.464 nan 8.250 nan 0.000 0.458 238 Y N 0.806 121.131 120.300 0.042 0.000 2.376 238 Y HA 0.172 4.720 4.550 -0.002 0.000 0.325 238 Y C 1.173 177.113 175.900 0.068 0.000 1.199 238 Y CA -0.760 57.367 58.100 0.045 0.000 1.206 238 Y CB 1.468 39.950 38.460 0.036 0.000 1.229 238 Y HN 0.585 nan 8.280 nan 0.000 0.480 239 T N -0.346 114.286 114.554 0.130 0.000 2.948 239 T HA 0.766 5.114 4.350 -0.003 0.000 0.285 239 T C -1.259 173.517 174.700 0.127 0.000 1.019 239 T CA -0.622 61.512 62.100 0.057 0.000 1.013 239 T CB 1.622 70.437 68.868 -0.089 0.000 1.117 239 T HN 0.571 nan 8.240 nan 0.000 0.533 240 Y N -2.487 117.795 120.300 -0.030 0.000 2.624 240 Y HA 0.777 5.325 4.550 -0.002 0.000 0.334 240 Y C -0.312 175.546 175.900 -0.070 0.000 1.155 240 Y CA -0.741 57.335 58.100 -0.040 0.000 1.046 240 Y CB 1.044 39.506 38.460 0.004 0.000 1.316 240 Y HN 1.261 nan 8.280 nan 0.000 0.457 241 G N 0.416 109.188 108.800 -0.047 0.000 2.356 241 G HA2 0.370 4.329 3.960 -0.003 0.000 0.288 241 G HA3 0.370 4.329 3.960 -0.003 0.000 0.288 241 G C -3.565 170.794 174.900 -0.902 0.000 1.302 241 G CA -1.187 43.711 45.100 -0.337 0.000 0.887 241 G HN 0.503 nan 8.290 nan 0.000 0.521 242 P HA 0.220 nan 4.420 nan 0.000 0.267 242 P C 1.232 178.262 177.300 -0.450 0.000 1.200 242 P CA 0.778 63.427 63.100 -0.752 0.000 0.772 242 P CB 0.837 32.311 31.700 -0.377 0.000 0.855 243 G N 2.635 111.208 108.800 -0.379 0.000 2.480 243 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.216 243 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.216 243 G C 1.569 176.309 174.900 -0.267 0.000 1.200 243 G CA 1.066 45.984 45.100 -0.303 0.000 0.782 243 G HN 0.549 nan 8.290 nan 0.000 0.554 244 A N 0.369 123.037 122.820 -0.253 0.000 1.929 244 A HA -0.210 4.108 4.320 -0.003 0.000 0.221 244 A C 2.611 180.120 177.584 -0.125 0.000 1.211 244 A CA 3.643 55.515 52.037 -0.275 0.000 0.657 244 A CB -1.195 17.509 19.000 -0.493 0.000 0.827 244 A HN 0.772 nan 8.150 nan 0.000 0.462 245 T N -5.462 109.043 114.554 -0.083 0.000 3.037 245 T HA 0.054 4.402 4.350 -0.003 0.000 0.252 245 T C 1.604 176.254 174.700 -0.083 0.000 1.073 245 T CA 1.400 63.493 62.100 -0.012 0.000 1.091 245 T CB -0.263 68.612 68.868 0.012 0.000 0.935 245 T HN 0.281 nan 8.240 nan 0.000 0.488 246 T N 1.189 115.647 114.554 -0.161 0.000 2.985 246 T HA 0.366 4.715 4.350 -0.003 0.000 0.266 246 T C 1.497 176.095 174.700 -0.170 0.000 1.076 246 T CA 0.911 62.902 62.100 -0.183 0.000 1.135 246 T CB -0.019 68.707 68.868 -0.237 0.000 0.890 246 T HN 0.510 nan 8.240 nan 0.000 0.480 247 I N -1.177 119.273 120.570 -0.199 0.000 3.626 247 I HA 0.318 4.487 4.170 -0.003 0.000 0.256 247 I C -1.402 174.668 176.117 -0.078 0.000 1.105 247 I CA -0.510 60.661 61.300 -0.215 0.000 1.656 247 I CB 1.340 39.079 38.000 -0.435 0.000 1.672 247 I HN 0.225 nan 8.210 nan 0.000 0.421 248 Y N -0.466 119.779 120.300 -0.093 0.000 2.638 248 Y HA 0.632 5.180 4.550 -0.003 0.000 0.334 248 Y C -3.188 172.651 175.900 -0.102 0.000 1.182 248 Y CA -2.720 55.334 58.100 -0.076 0.000 1.102 248 Y CB -0.685 37.738 38.460 -0.062 0.000 1.343 248 Y HN -0.099 nan 8.280 nan 0.000 0.463 249 P HA 0.481 nan 4.420 nan 0.000 0.268 249 P C -0.939 176.440 177.300 0.130 0.000 1.205 249 P CA 0.486 63.575 63.100 -0.018 0.000 0.771 249 P CB 0.835 32.476 31.700 -0.098 0.000 0.858 250 A N 2.068 124.920 122.820 0.053 0.000 2.538 250 A HA 0.606 4.924 4.320 -0.003 0.000 0.293 250 A C -0.433 177.202 177.584 0.085 0.000 1.065 250 A CA -0.417 51.681 52.037 0.102 0.000 0.936 250 A CB 0.397 19.495 19.000 0.163 0.000 1.481 250 A HN 0.524 nan 8.150 nan 0.000 0.394 251 A N 0.843 123.712 122.820 0.081 0.000 2.304 251 A HA 0.747 5.066 4.320 -0.003 0.000 0.271 251 A C 1.479 179.120 177.584 0.095 0.000 1.091 251 A CA 0.506 52.623 52.037 0.133 0.000 0.812 251 A CB 0.147 19.199 19.000 0.086 0.000 1.056 251 A HN 2.781 nan 8.150 nan 0.000 0.489 252 G N -0.267 108.620 108.800 0.146 0.000 2.141 252 G HA2 0.055 4.013 3.960 -0.003 0.000 0.242 252 G HA3 0.055 4.013 3.960 -0.003 0.000 0.242 252 G C 0.752 175.805 174.900 0.256 0.000 0.982 252 G CA 0.467 45.693 45.100 0.210 0.000 0.662 252 G HN 1.856 nan 8.290 nan 0.000 0.527 253 G N 0.138 109.052 108.800 0.189 0.000 2.483 253 G HA2 0.561 4.519 3.960 -0.003 0.000 0.248 253 G HA3 0.561 4.519 3.960 -0.003 0.000 0.248 253 G C 1.244 176.127 174.900 -0.028 0.000 1.248 253 G CA 0.897 46.044 45.100 0.078 0.000 0.838 253 G HN 1.306 nan 8.290 nan 0.000 0.566 254 S N 0.737 116.228 115.700 -0.347 0.000 2.383 254 S HA -0.174 4.295 4.470 -0.003 0.000 0.227 254 S C 1.754 176.191 174.600 -0.270 0.000 1.026 254 S CA 1.726 59.509 58.200 -0.696 0.000 0.981 254 S CB -0.208 62.514 63.200 -0.797 0.000 0.818 254 S HN 0.692 nan 8.310 nan 0.000 0.472 255 D N 1.785 122.146 120.400 -0.064 0.000 2.117 255 D HA -0.129 4.509 4.640 -0.003 0.000 0.198 255 D C 1.266 177.592 176.300 0.044 0.000 0.982 255 D CA 1.319 55.353 54.000 0.057 0.000 0.828 255 D CB -0.950 39.940 40.800 0.149 0.000 0.967 255 D HN 0.268 nan 8.370 nan 0.000 0.464 256 D N -0.066 120.400 120.400 0.110 0.000 2.117 256 D HA -0.130 4.508 4.640 -0.003 0.000 0.197 256 D C 1.675 178.171 176.300 0.327 0.000 0.987 256 D CA 0.832 54.982 54.000 0.251 0.000 0.829 256 D CB -0.690 40.407 40.800 0.495 0.000 0.961 256 D HN 0.405 nan 8.370 nan 0.000 0.460 257 W N 1.900 123.259 121.300 0.098 0.000 2.355 257 W HA -0.131 4.527 4.660 -0.003 0.000 0.309 257 W C 2.364 178.884 176.519 0.002 0.000 1.206 257 W CA 2.360 59.758 57.345 0.089 0.000 1.284 257 W CB -0.408 29.153 29.460 0.168 0.000 1.145 257 W HN -0.037 nan 8.180 nan 0.000 0.502 258 A N -0.308 122.455 122.820 -0.094 0.000 1.883 258 A HA -0.300 4.019 4.320 -0.003 0.000 0.217 258 A C 1.922 179.329 177.584 -0.295 0.000 1.186 258 A CA 1.912 53.710 52.037 -0.399 0.000 0.624 258 A CB -1.761 16.916 19.000 -0.539 0.000 0.822 258 A HN 0.585 nan 8.150 nan 0.000 0.444 259 Y N 1.126 121.286 120.300 -0.233 0.000 2.097 259 Y HA -0.229 4.319 4.550 -0.003 0.000 0.282 259 Y C 1.625 177.412 175.900 -0.189 0.000 1.152 259 Y CA 2.238 60.212 58.100 -0.209 0.000 1.136 259 Y CB -0.242 38.074 38.460 -0.240 0.000 0.975 259 Y HN 0.348 nan 8.280 nan 0.000 0.498 260 D N -0.341 120.006 120.400 -0.088 0.000 2.378 260 D HA -0.117 4.521 4.640 -0.003 0.000 0.222 260 D C 1.693 177.804 176.300 -0.314 0.000 0.980 260 D CA 0.604 54.534 54.000 -0.116 0.000 0.907 260 D CB -0.076 40.794 40.800 0.116 0.000 0.899 260 D HN 0.482 nan 8.370 nan 0.000 0.527 261 Q N -0.691 118.815 119.800 -0.491 0.000 2.432 261 Q HA 0.103 4.442 4.340 -0.003 0.000 0.205 261 Q C 1.487 177.269 176.000 -0.363 0.000 0.945 261 Q CA 0.784 56.276 55.803 -0.517 0.000 0.924 261 Q CB 0.764 29.037 28.738 -0.775 0.000 1.016 261 Q HN 0.391 nan 8.270 nan 0.000 0.503 262 G N 0.453 109.020 108.800 -0.387 0.000 2.205 262 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.180 262 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.180 262 G C 0.147 174.863 174.900 -0.306 0.000 1.004 262 G CA -0.351 44.547 45.100 -0.337 0.000 0.670 262 G HN 0.273 nan 8.290 nan 0.000 0.496 263 I N 2.043 122.443 120.570 -0.282 0.000 2.329 263 I HA 0.177 4.346 4.170 -0.003 0.000 0.295 263 I C 1.513 177.523 176.117 -0.178 0.000 1.109 263 I CA -0.457 60.757 61.300 -0.145 0.000 1.297 263 I CB 0.956 38.936 38.000 -0.035 0.000 1.433 263 I HN -0.121 nan 8.210 nan 0.000 0.509 264 K N 4.535 124.781 120.400 -0.256 0.000 2.365 264 K HA -0.027 4.291 4.320 -0.003 0.000 0.199 264 K C -0.246 176.114 176.600 -0.401 0.000 1.045 264 K CA 0.958 57.015 56.287 -0.384 0.000 0.962 264 K CB -0.066 32.087 32.500 -0.578 0.000 0.759 264 K HN 0.425 nan 8.250 nan 0.000 0.469 265 Y N 0.174 120.504 120.300 0.050 0.000 2.854 265 Y HA 0.267 4.816 4.550 -0.003 0.000 0.330 265 Y C -0.023 175.797 175.900 -0.133 0.000 1.037 265 Y CA -0.754 57.322 58.100 -0.041 0.000 1.263 265 Y CB 1.212 39.785 38.460 0.188 0.000 1.120 265 Y HN -0.271 nan 8.280 nan 0.000 0.532 266 S N 3.788 119.264 115.700 -0.373 0.000 2.561 266 S HA 0.832 5.300 4.470 -0.003 0.000 0.303 266 S C -1.355 172.958 174.600 -0.479 0.000 1.110 266 S CA -0.366 57.748 58.200 -0.144 0.000 1.034 266 S CB 0.270 63.510 63.200 0.066 0.000 1.010 266 S HN 0.304 nan 8.310 nan 0.000 0.482 267 F N 1.497 121.610 119.950 0.272 0.000 2.591 267 F HA 0.461 4.986 4.527 -0.003 0.000 0.309 267 F C 0.265 176.154 175.800 0.148 0.000 1.098 267 F CA -0.633 57.459 58.000 0.153 0.000 0.937 267 F CB 2.429 41.501 39.000 0.119 0.000 1.250 267 F HN 0.306 nan 8.300 nan 0.000 0.447 268 T N 3.068 117.750 114.554 0.214 0.000 2.770 268 T HA 0.521 4.869 4.350 -0.003 0.000 0.283 268 T C -0.941 173.799 174.700 0.065 0.000 0.988 268 T CA -0.367 61.815 62.100 0.137 0.000 0.957 268 T CB 0.249 69.083 68.868 -0.056 0.000 0.930 268 T HN 0.152 nan 8.240 nan 0.000 0.443 269 F N 2.645 122.659 119.950 0.107 0.000 2.404 269 F HA 0.360 4.886 4.527 -0.003 0.000 0.345 269 F C 0.987 176.861 175.800 0.123 0.000 1.110 269 F CA -0.887 57.182 58.000 0.116 0.000 1.130 269 F CB 1.028 40.063 39.000 0.059 0.000 1.129 269 F HN 0.333 nan 8.300 nan 0.000 0.500 270 E N 5.275 125.603 120.200 0.214 0.000 2.092 270 E HA 0.343 4.691 4.350 -0.003 0.000 0.271 270 E C -0.146 176.517 176.600 0.106 0.000 0.919 270 E CA -0.269 56.208 56.400 0.128 0.000 0.760 270 E CB 1.689 31.365 29.700 -0.040 0.000 1.106 270 E HN 0.538 nan 8.360 nan 0.000 0.408 271 L N 1.523 122.863 121.223 0.194 0.000 2.682 271 L HA 0.402 4.740 4.340 -0.003 0.000 0.209 271 L C 1.294 178.234 176.870 0.117 0.000 1.195 271 L CA -0.874 54.089 54.840 0.205 0.000 0.869 271 L CB 0.208 42.393 42.059 0.211 0.000 1.599 271 L HN 0.259 nan 8.230 nan 0.000 0.518 272 R N 0.365 120.952 120.500 0.145 0.000 2.811 272 R HA 0.001 4.339 4.340 -0.003 0.000 0.265 272 R C -0.659 175.726 176.300 0.141 0.000 1.026 272 R CA -0.216 55.951 56.100 0.111 0.000 1.142 272 R CB 0.191 30.558 30.300 0.112 0.000 1.027 272 R HN 0.624 nan 8.270 nan 0.000 0.465 273 D N 0.482 120.930 120.400 0.080 0.000 2.443 273 D HA 0.107 4.745 4.640 -0.003 0.000 0.249 273 D C 0.105 176.466 176.300 0.101 0.000 1.218 273 D CA -0.266 53.766 54.000 0.053 0.000 1.108 273 D CB 0.290 41.107 40.800 0.029 0.000 1.197 273 D HN 0.265 nan 8.370 nan 0.000 0.600 274 K N -1.402 119.029 120.400 0.051 0.000 2.414 274 K HA 0.431 4.750 4.320 -0.003 0.000 0.204 274 K C 0.344 177.008 176.600 0.105 0.000 1.026 274 K CA 0.245 56.597 56.287 0.108 0.000 1.108 274 K CB 1.461 33.974 32.500 0.021 0.000 0.855 274 K HN 0.641 nan 8.250 nan 0.000 0.517 275 G N 1.616 110.342 108.800 -0.122 0.000 2.485 275 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.181 275 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.181 275 G C 0.867 175.573 174.900 -0.323 0.000 0.999 275 G CA 0.063 44.998 45.100 -0.274 0.000 0.721 275 G HN 0.189 nan 8.290 nan 0.000 0.486 276 R N -0.011 120.325 120.500 -0.275 0.000 2.097 276 R HA -0.045 4.293 4.340 -0.003 0.000 0.236 276 R C 1.959 177.917 176.300 -0.569 0.000 1.135 276 R CA 2.658 58.524 56.100 -0.390 0.000 0.934 276 R CB -0.474 29.613 30.300 -0.355 0.000 0.846 276 R HN 0.525 nan 8.270 nan 0.000 0.431 277 Y N -1.112 119.036 120.300 -0.253 0.000 2.462 277 Y HA 0.333 4.881 4.550 -0.003 0.000 0.253 277 Y C 1.540 177.187 175.900 -0.421 0.000 1.095 277 Y CA 0.179 58.127 58.100 -0.254 0.000 1.283 277 Y CB 0.636 38.997 38.460 -0.165 0.000 1.138 277 Y HN 0.453 nan 8.280 nan 0.000 0.522 278 G N 1.210 109.625 108.800 -0.642 0.000 2.591 278 G HA2 -0.394 3.564 3.960 -0.003 0.000 0.298 278 G HA3 -0.394 3.564 3.960 -0.003 0.000 0.298 278 G C 0.599 175.047 174.900 -0.754 0.000 1.195 278 G CA 0.744 44.993 45.100 -1.417 0.000 0.989 278 G HN 0.210 nan 8.290 nan 0.000 0.551 279 F N 0.619 120.445 119.950 -0.207 0.000 2.502 279 F HA 0.243 4.768 4.527 -0.003 0.000 0.298 279 F C 2.118 177.809 175.800 -0.182 0.000 1.111 279 F CA 0.639 58.608 58.000 -0.052 0.000 1.445 279 F CB 0.016 39.001 39.000 -0.024 0.000 1.081 279 F HN 0.141 nan 8.300 nan 0.000 0.558 280 I N 1.754 122.291 120.570 -0.054 0.000 3.257 280 I HA 0.102 4.271 4.170 -0.003 0.000 0.325 280 I C 0.013 176.097 176.117 -0.054 0.000 1.287 280 I CA -0.683 60.541 61.300 -0.126 0.000 1.263 280 I CB -1.439 36.502 38.000 -0.098 0.000 1.550 280 I HN -0.071 nan 8.210 nan 0.000 0.505 281 L N 6.126 127.345 121.223 -0.007 0.000 2.513 281 L HA 0.243 4.582 4.340 -0.003 0.000 0.272 281 L C -1.744 175.145 176.870 0.032 0.000 1.187 281 L CA -0.835 54.015 54.840 0.017 0.000 0.895 281 L CB -0.045 42.096 42.059 0.137 0.000 1.147 281 L HN 0.120 nan 8.230 nan 0.000 0.483 282 P HA -0.023 nan 4.420 nan 0.000 0.267 282 P C -0.032 177.254 177.300 -0.022 0.000 1.200 282 P CA 0.045 63.040 63.100 -0.176 0.000 0.772 282 P CB 0.504 31.952 31.700 -0.420 0.000 0.855 283 E N 0.867 121.062 120.200 -0.009 0.000 2.333 283 E HA -0.127 4.221 4.350 -0.003 0.000 0.198 283 E C 1.660 178.184 176.600 -0.127 0.000 1.007 283 E CA 1.306 57.615 56.400 -0.151 0.000 0.845 283 E CB -0.136 29.473 29.700 -0.152 0.000 0.766 283 E HN 0.538 nan 8.360 nan 0.000 0.507 284 S N 0.101 115.740 115.700 -0.101 0.000 2.555 284 S HA -0.076 4.393 4.470 -0.003 0.000 0.230 284 S C 1.582 176.119 174.600 -0.104 0.000 0.978 284 S CA 0.469 58.614 58.200 -0.092 0.000 0.934 284 S CB 0.131 63.278 63.200 -0.088 0.000 0.766 284 S HN 0.223 nan 8.310 nan 0.000 0.533 285 Q N -0.181 119.555 119.800 -0.107 0.000 2.247 285 Q HA 0.382 4.720 4.340 -0.003 0.000 0.211 285 Q C 1.464 177.405 176.000 -0.100 0.000 0.861 285 Q CA -0.153 55.588 55.803 -0.103 0.000 0.949 285 Q CB 0.023 28.716 28.738 -0.074 0.000 1.115 285 Q HN 0.562 nan 8.270 nan 0.000 0.507 286 I N 1.253 121.758 120.570 -0.109 0.000 2.163 286 I HA -0.347 3.822 4.170 -0.003 0.000 0.243 286 I C 2.737 178.679 176.117 -0.292 0.000 1.085 286 I CA 1.444 62.665 61.300 -0.133 0.000 1.347 286 I CB -0.239 37.666 38.000 -0.158 0.000 1.044 286 I HN 0.325 nan 8.210 nan 0.000 0.408 287 Q N 1.437 121.064 119.800 -0.288 0.000 2.020 287 Q HA -0.234 4.105 4.340 -0.003 0.000 0.202 287 Q C 2.263 178.035 176.000 -0.379 0.000 0.982 287 Q CA 2.305 57.831 55.803 -0.463 0.000 0.838 287 Q CB -0.142 28.556 28.738 -0.067 0.000 0.899 287 Q HN 0.520 nan 8.270 nan 0.000 0.423 288 A N 0.242 122.924 122.820 -0.231 0.000 1.898 288 A HA -0.124 4.194 4.320 -0.003 0.000 0.216 288 A C 2.308 179.874 177.584 -0.031 0.000 1.181 288 A CA 1.904 53.823 52.037 -0.196 0.000 0.620 288 A CB -0.934 17.727 19.000 -0.564 0.000 0.819 288 A HN 0.526 nan 8.150 nan 0.000 0.442 289 T N -0.659 113.839 114.554 -0.093 0.000 2.684 289 T HA -0.201 4.148 4.350 -0.003 0.000 0.267 289 T C 1.911 176.580 174.700 -0.052 0.000 1.036 289 T CA 1.727 63.819 62.100 -0.014 0.000 1.148 289 T CB -0.658 68.221 68.868 0.017 0.000 0.863 289 T HN 0.572 nan 8.240 nan 0.000 0.436 290 C N 0.881 120.046 119.300 -0.224 0.000 2.440 290 C HA 0.024 4.483 4.460 -0.003 0.000 0.278 290 C C 2.788 177.694 174.990 -0.140 0.000 1.295 290 C CA 0.347 59.234 59.018 -0.218 0.000 1.738 290 C CB -0.914 26.273 27.740 -0.921 0.000 1.987 290 C HN 0.590 nan 8.230 nan 0.000 0.492 291 E N 1.506 121.592 120.200 -0.190 0.000 2.051 291 E HA -0.206 4.143 4.350 -0.003 0.000 0.192 291 E C 2.256 178.917 176.600 0.102 0.000 0.991 291 E CA 1.882 58.330 56.400 0.079 0.000 0.799 291 E CB -0.236 29.583 29.700 0.199 0.000 0.748 291 E HN 0.813 nan 8.360 nan 0.000 0.449 292 E N -1.079 119.182 120.200 0.101 0.000 2.107 292 E HA -0.131 4.217 4.350 -0.003 0.000 0.191 292 E C 1.850 178.438 176.600 -0.021 0.000 0.982 292 E CA 1.534 57.953 56.400 0.031 0.000 0.809 292 E CB -0.353 29.407 29.700 0.100 0.000 0.756 292 E HN 0.097 nan 8.360 nan 0.000 0.459 293 T N 1.233 115.763 114.554 -0.039 0.000 2.788 293 T HA -0.092 4.256 4.350 -0.003 0.000 0.268 293 T C 1.825 176.513 174.700 -0.019 0.000 1.044 293 T CA 1.323 63.317 62.100 -0.176 0.000 1.139 293 T CB -0.098 68.463 68.868 -0.512 0.000 0.867 293 T HN 0.109 nan 8.240 nan 0.000 0.454 294 M N 0.958 120.704 119.600 0.243 0.000 2.106 294 M HA -0.036 4.443 4.480 -0.003 0.000 0.259 294 M C 2.235 178.662 176.300 0.212 0.000 1.068 294 M CA 1.430 56.943 55.300 0.356 0.000 1.100 294 M CB -1.352 31.458 32.600 0.350 0.000 1.351 294 M HN 0.289 nan 8.290 nan 0.000 0.404 295 L N -0.827 120.468 121.223 0.121 0.000 2.083 295 L HA -0.171 4.168 4.340 -0.003 0.000 0.209 295 L C 2.591 179.522 176.870 0.101 0.000 1.083 295 L CA 1.160 56.056 54.840 0.093 0.000 0.752 295 L CB -0.866 41.207 42.059 0.023 0.000 0.899 295 L HN 0.272 nan 8.230 nan 0.000 0.433 296 A N -0.127 122.717 122.820 0.040 0.000 1.968 296 A HA -0.095 4.223 4.320 -0.003 0.000 0.217 296 A C 2.150 179.807 177.584 0.122 0.000 1.169 296 A CA 0.900 52.968 52.037 0.051 0.000 0.638 296 A CB -0.281 18.732 19.000 0.021 0.000 0.812 296 A HN 0.241 nan 8.150 nan 0.000 0.446 297 I N 0.139 120.752 120.570 0.072 0.000 2.286 297 I HA -0.166 4.003 4.170 -0.003 0.000 0.245 297 I C 2.096 178.331 176.117 0.197 0.000 1.104 297 I CA 1.374 62.726 61.300 0.087 0.000 1.397 297 I CB -1.096 36.978 38.000 0.124 0.000 1.072 297 I HN 0.345 nan 8.210 nan 0.000 0.417 298 K N -0.200 120.359 120.400 0.264 0.000 2.148 298 K HA -0.202 4.117 4.320 -0.003 0.000 0.204 298 K C 2.191 178.940 176.600 0.249 0.000 1.050 298 K CA 1.115 57.619 56.287 0.362 0.000 0.942 298 K CB -0.324 32.427 32.500 0.419 0.000 0.724 298 K HN 0.263 nan 8.250 nan 0.000 0.446 299 Y N 1.836 122.194 120.300 0.096 0.000 2.145 299 Y HA -0.266 4.283 4.550 -0.003 0.000 0.286 299 Y C 2.117 178.034 175.900 0.029 0.000 1.145 299 Y CA 1.171 59.297 58.100 0.042 0.000 1.148 299 Y CB -0.254 38.193 38.460 -0.022 0.000 0.981 299 Y HN -0.271 nan 8.280 nan 0.000 0.507 300 V N -0.245 119.769 119.914 0.167 0.000 2.255 300 V HA -0.388 3.730 4.120 -0.003 0.000 0.247 300 V C 2.290 178.371 176.094 -0.023 0.000 1.051 300 V CA 2.539 64.879 62.300 0.067 0.000 1.018 300 V CB -1.289 30.591 31.823 0.095 0.000 0.641 300 V HN 0.498 nan 8.190 nan 0.000 0.445 301 T N -0.231 114.291 114.554 -0.054 0.000 2.665 301 T HA -0.277 4.071 4.350 -0.003 0.000 0.268 301 T C 1.851 176.281 174.700 -0.450 0.000 1.035 301 T CA 2.045 63.986 62.100 -0.265 0.000 1.151 301 T CB -0.583 68.028 68.868 -0.429 0.000 0.862 301 T HN 0.602 nan 8.240 nan 0.000 0.438 302 N N -0.607 117.882 118.700 -0.352 0.000 2.166 302 N HA -0.147 4.591 4.740 -0.003 0.000 0.186 302 N C 1.868 177.304 175.510 -0.124 0.000 1.019 302 N CA 1.002 53.985 53.050 -0.110 0.000 0.856 302 N CB -0.133 38.380 38.487 0.044 0.000 0.993 302 N HN 0.471 nan 8.380 nan 0.000 0.426 303 Y N 1.427 121.540 120.300 -0.313 0.000 2.133 303 Y HA -0.133 4.416 4.550 -0.003 0.000 0.287 303 Y C 2.277 178.063 175.900 -0.190 0.000 1.134 303 Y CA 1.207 59.153 58.100 -0.256 0.000 1.133 303 Y CB -0.441 37.805 38.460 -0.357 0.000 0.987 303 Y HN -0.161 nan 8.280 nan 0.000 0.502 304 V N 0.322 120.149 119.914 -0.146 0.000 2.332 304 V HA -0.315 3.804 4.120 -0.003 0.000 0.248 304 V C 2.359 178.377 176.094 -0.127 0.000 1.055 304 V CA 1.854 64.015 62.300 -0.231 0.000 1.038 304 V CB -0.943 30.795 31.823 -0.142 0.000 0.651 304 V HN 0.471 nan 8.190 nan 0.000 0.450 305 L N 1.389 122.534 121.223 -0.131 0.000 2.046 305 L HA -0.038 4.301 4.340 -0.003 0.000 0.208 305 L C 2.200 179.030 176.870 -0.066 0.000 1.077 305 L CA 2.368 57.158 54.840 -0.084 0.000 0.747 305 L CB -1.190 40.825 42.059 -0.073 0.000 0.896 305 L HN 0.305 nan 8.230 nan 0.000 0.432 306 G N -2.418 106.325 108.800 -0.094 0.000 2.956 306 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.207 306 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.207 306 G C 0.555 175.265 174.900 -0.316 0.000 1.162 306 G CA 0.075 45.082 45.100 -0.154 0.000 0.796 306 G HN 0.599 nan 8.290 nan 0.000 0.527 307 H N -0.217 118.709 119.070 -0.239 0.000 2.779 307 H HA 0.312 4.867 4.556 -0.003 0.000 0.230 307 H C 0.032 175.335 175.328 -0.041 0.000 1.365 307 H CA -0.357 55.586 56.048 -0.176 0.000 1.086 307 H CB 0.403 29.988 29.762 -0.295 0.000 2.038 307 H HN 0.136 nan 8.280 nan 0.000 0.558 308 L N 0.000 121.233 121.223 0.017 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 308 L CA 0.000 54.863 54.840 0.038 0.000 0.813 308 L CB 0.000 42.066 42.059 0.012 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502