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 2pj5_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 3.959 3.960 -0.002 0.000 0.244 6 G C 0.000 174.904 174.900 0.007 0.000 0.946 6 G CA 0.000 45.106 45.100 0.010 0.000 0.502 7 H N 0.134 119.159 119.070 -0.075 0.000 2.525 7 H HA 0.709 5.264 4.556 -0.002 0.000 0.339 7 H C -0.848 174.390 175.328 -0.150 0.000 1.109 7 H CA 0.447 56.407 56.048 -0.147 0.000 1.352 7 H CB 1.737 31.398 29.762 -0.169 0.000 1.461 7 H HN 0.496 nan 8.280 nan 0.000 0.533 8 S N 3.818 119.074 115.700 -0.740 0.000 2.547 8 S HA 0.208 4.677 4.470 -0.002 0.000 0.281 8 S C -0.169 174.040 174.600 -0.652 0.000 1.118 8 S CA -0.655 57.268 58.200 -0.462 0.000 0.947 8 S CB 0.670 63.762 63.200 -0.181 0.000 1.053 8 S HN 0.607 nan 8.310 nan 0.000 0.482 9 Y N 2.064 122.227 120.300 -0.228 0.000 2.516 9 Y HA 0.198 4.746 4.550 -0.002 0.000 0.291 9 Y C 1.866 177.836 175.900 0.116 0.000 1.131 9 Y CA 0.615 58.680 58.100 -0.057 0.000 1.281 9 Y CB 0.294 38.732 38.460 -0.038 0.000 1.013 9 Y HN 0.671 nan 8.280 nan 0.000 0.554 10 E N 0.139 120.440 120.200 0.167 0.000 2.496 10 E HA 0.141 4.490 4.350 -0.002 0.000 0.200 10 E C -0.261 176.288 176.600 -0.085 0.000 1.016 10 E CA 0.077 56.536 56.400 0.098 0.000 0.962 10 E CB 0.331 30.112 29.700 0.135 0.000 1.071 10 E HN 0.320 nan 8.360 nan 0.000 0.457 11 K N 0.120 120.428 120.400 -0.153 0.000 2.443 11 K HA 0.363 4.682 4.320 -0.002 0.000 0.251 11 K C -1.181 175.292 176.600 -0.211 0.000 0.972 11 K CA -0.919 55.250 56.287 -0.198 0.000 0.833 11 K CB 1.515 33.970 32.500 -0.074 0.000 1.317 11 K HN -0.110 nan 8.250 nan 0.000 0.441 12 Y N 1.142 121.532 120.300 0.151 0.000 2.377 12 Y HA 0.145 4.694 4.550 -0.002 0.000 0.330 12 Y C 0.461 176.511 175.900 0.250 0.000 1.108 12 Y CA -0.294 57.927 58.100 0.202 0.000 1.308 12 Y CB 0.378 39.013 38.460 0.291 0.000 1.216 12 Y HN 0.297 nan 8.280 nan 0.000 0.518 13 N N 3.007 121.848 118.700 0.235 0.000 2.405 13 N HA 0.152 4.891 4.740 -0.002 0.000 0.299 13 N C -0.615 174.701 175.510 -0.324 0.000 1.075 13 N CA -0.752 52.274 53.050 -0.040 0.000 0.884 13 N CB 1.381 39.779 38.487 -0.149 0.000 1.194 13 N HN 0.673 nan 8.380 nan 0.000 0.491 14 N N 0.291 118.389 118.700 -1.002 0.000 2.347 14 N HA -0.026 4.712 4.740 -0.002 0.000 0.253 14 N C 1.069 176.324 175.510 -0.425 0.000 1.274 14 N CA -0.534 51.642 53.050 -1.456 0.000 0.941 14 N CB 0.944 38.454 38.487 -1.629 0.000 1.200 14 N HN 0.682 nan 8.380 nan 0.000 0.514 15 W N 0.513 121.580 121.300 -0.388 0.000 2.358 15 W HA -0.213 4.446 4.660 -0.002 0.000 0.303 15 W C 0.769 177.264 176.519 -0.040 0.000 1.208 15 W CA 1.596 58.914 57.345 -0.044 0.000 1.274 15 W CB 0.118 29.605 29.460 0.045 0.000 1.138 15 W HN 0.643 nan 8.180 nan 0.000 0.515 16 E N -0.051 120.001 120.200 -0.246 0.000 2.085 16 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 16 E C 2.088 178.496 176.600 -0.320 0.000 0.994 16 E CA 2.725 58.946 56.400 -0.298 0.000 0.801 16 E CB -0.836 28.776 29.700 -0.147 0.000 0.743 16 E HN 0.086 nan 8.360 nan 0.000 0.453 17 T N 0.611 115.007 114.554 -0.262 0.000 2.812 17 T HA -0.028 4.321 4.350 -0.002 0.000 0.264 17 T C 1.913 176.533 174.700 -0.134 0.000 1.042 17 T CA 0.813 62.813 62.100 -0.167 0.000 1.140 17 T CB -0.178 68.606 68.868 -0.140 0.000 0.870 17 T HN 0.090 nan 8.240 nan 0.000 0.445 18 I N 1.086 121.540 120.570 -0.195 0.000 2.226 18 I HA -0.176 3.992 4.170 -0.002 0.000 0.245 18 I C 2.745 178.697 176.117 -0.275 0.000 1.100 18 I CA 1.428 62.650 61.300 -0.130 0.000 1.374 18 I CB -0.401 37.572 38.000 -0.045 0.000 1.057 18 I HN 0.365 nan 8.210 nan 0.000 0.413 19 E N 1.547 121.280 120.200 -0.777 0.000 2.058 19 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 19 E C 2.264 178.608 176.600 -0.426 0.000 0.997 19 E CA 1.564 57.524 56.400 -0.733 0.000 0.801 19 E CB -0.069 29.138 29.700 -0.822 0.000 0.746 19 E HN 0.468 nan 8.360 nan 0.000 0.450 20 A N 0.483 123.122 122.820 -0.302 0.000 1.972 20 A HA -0.184 4.134 4.320 -0.002 0.000 0.219 20 A C 1.875 179.346 177.584 -0.188 0.000 1.169 20 A CA 1.361 53.272 52.037 -0.210 0.000 0.635 20 A CB -1.157 17.758 19.000 -0.143 0.000 0.810 20 A HN 0.724 nan 8.150 nan 0.000 0.446 21 W N 1.811 122.899 121.300 -0.354 0.000 2.358 21 W HA -0.220 4.438 4.660 -0.002 0.000 0.303 21 W C 2.437 178.746 176.519 -0.351 0.000 1.208 21 W CA 2.867 59.964 57.345 -0.413 0.000 1.274 21 W CB -0.526 28.565 29.460 -0.615 0.000 1.138 21 W HN 0.397 nan 8.180 nan 0.000 0.515 22 T N -1.102 113.179 114.554 -0.455 0.000 2.833 22 T HA -0.239 4.109 4.350 -0.002 0.000 0.269 22 T C 1.737 176.061 174.700 -0.627 0.000 1.054 22 T CA 1.705 63.382 62.100 -0.704 0.000 1.135 22 T CB -0.427 68.126 68.868 -0.526 0.000 0.869 22 T HN 0.085 nan 8.240 nan 0.000 0.466 23 K N 1.264 121.362 120.400 -0.503 0.000 2.062 23 K HA 0.032 4.351 4.320 -0.002 0.000 0.205 23 K C 2.550 178.949 176.600 -0.335 0.000 1.051 23 K CA 1.504 57.566 56.287 -0.375 0.000 0.941 23 K CB -0.556 31.770 32.500 -0.291 0.000 0.719 23 K HN 0.585 nan 8.250 nan 0.000 0.440 24 Q N -0.293 119.296 119.800 -0.351 0.000 2.046 24 Q HA -0.093 4.246 4.340 -0.002 0.000 0.200 24 Q C 1.938 177.738 176.000 -0.334 0.000 0.975 24 Q CA 1.559 57.192 55.803 -0.283 0.000 0.836 24 Q CB -0.103 28.501 28.738 -0.224 0.000 0.896 24 Q HN 0.203 nan 8.270 nan 0.000 0.428 25 V N 0.264 119.846 119.914 -0.554 0.000 2.515 25 V HA -0.187 3.932 4.120 -0.002 0.000 0.250 25 V C 1.838 177.712 176.094 -0.366 0.000 1.058 25 V CA 2.243 64.237 62.300 -0.510 0.000 1.064 25 V CB -0.359 30.930 31.823 -0.890 0.000 0.675 25 V HN 0.539 nan 8.190 nan 0.000 0.461 26 T N -0.342 113.983 114.554 -0.383 0.000 2.770 26 T HA -0.132 4.216 4.350 -0.002 0.000 0.263 26 T C 2.051 176.642 174.700 -0.182 0.000 1.039 26 T CA 1.807 63.754 62.100 -0.255 0.000 1.142 26 T CB -0.256 68.464 68.868 -0.247 0.000 0.868 26 T HN 0.545 nan 8.240 nan 0.000 0.435 27 S N 1.371 116.961 115.700 -0.184 0.000 2.383 27 S HA -0.106 4.363 4.470 -0.002 0.000 0.229 27 S C 1.946 176.481 174.600 -0.108 0.000 1.030 27 S CA 1.051 59.172 58.200 -0.131 0.000 1.002 27 S CB -0.257 62.867 63.200 -0.127 0.000 0.829 27 S HN 0.595 nan 8.310 nan 0.000 0.467 28 E N 0.772 120.899 120.200 -0.122 0.000 2.435 28 E HA 0.098 4.447 4.350 -0.002 0.000 0.195 28 E C -0.042 176.511 176.600 -0.078 0.000 1.029 28 E CA 0.256 56.602 56.400 -0.090 0.000 0.865 28 E CB 0.151 29.798 29.700 -0.087 0.000 0.833 28 E HN 0.355 nan 8.360 nan 0.000 0.510 29 N N 0.795 119.437 118.700 -0.096 0.000 2.646 29 N HA 0.080 4.818 4.740 -0.002 0.000 0.303 29 N C -2.267 173.193 175.510 -0.083 0.000 1.921 29 N CA -0.683 52.318 53.050 -0.082 0.000 0.872 29 N CB 1.212 39.646 38.487 -0.089 0.000 1.327 29 N HN 0.066 nan 8.380 nan 0.000 0.492 30 P HA -0.090 nan 4.420 nan 0.000 0.225 30 P C 0.480 177.746 177.300 -0.057 0.000 1.148 30 P CA 1.208 64.270 63.100 -0.063 0.000 0.779 30 P CB 0.214 31.882 31.700 -0.053 0.000 0.780 31 D N -1.785 118.578 120.400 -0.063 0.000 2.339 31 D HA 0.020 4.658 4.640 -0.002 0.000 0.217 31 D C 1.324 177.553 176.300 -0.118 0.000 1.050 31 D CA 0.058 54.014 54.000 -0.073 0.000 0.856 31 D CB -0.331 40.432 40.800 -0.062 0.000 0.922 31 D HN 0.108 nan 8.370 nan 0.000 0.518 32 L N -0.569 120.587 121.223 -0.112 0.000 3.076 32 L HA 0.437 4.776 4.340 -0.002 0.000 0.271 32 L C -0.309 176.524 176.870 -0.061 0.000 1.152 32 L CA 0.132 54.891 54.840 -0.135 0.000 0.996 32 L CB 0.873 42.832 42.059 -0.166 0.000 1.453 32 L HN -0.054 nan 8.230 nan 0.000 0.571 33 I N -1.097 119.439 120.570 -0.057 0.000 2.569 33 I HA 0.381 4.549 4.170 -0.002 0.000 0.290 33 I C -0.526 175.566 176.117 -0.041 0.000 1.088 33 I CA -0.258 61.018 61.300 -0.041 0.000 1.047 33 I CB 2.187 40.132 38.000 -0.092 0.000 1.237 33 I HN -0.222 nan 8.210 nan 0.000 0.421 34 S N 4.896 120.591 115.700 -0.009 0.000 2.513 34 S HA 0.552 5.020 4.470 -0.002 0.000 0.299 34 S C -0.696 173.896 174.600 -0.014 0.000 1.087 34 S CA -0.716 57.477 58.200 -0.012 0.000 1.012 34 S CB 2.353 65.565 63.200 0.019 0.000 1.044 34 S HN 0.509 nan 8.310 nan 0.000 0.485 35 R N 1.915 122.396 120.500 -0.031 0.000 2.445 35 R HA 0.610 4.949 4.340 -0.002 0.000 0.308 35 R C -0.867 175.456 176.300 0.038 0.000 0.961 35 R CA -0.270 55.817 56.100 -0.021 0.000 0.862 35 R CB 1.125 31.363 30.300 -0.103 0.000 1.144 35 R HN 0.848 nan 8.270 nan 0.000 0.447 36 T N -0.027 114.577 114.554 0.082 0.000 2.901 36 T HA 0.747 5.095 4.350 -0.002 0.000 0.293 36 T C -0.792 174.005 174.700 0.162 0.000 1.084 36 T CA -0.894 61.269 62.100 0.105 0.000 1.008 36 T CB 1.913 70.826 68.868 0.076 0.000 1.170 36 T HN 0.578 nan 8.240 nan 0.000 0.509 37 A N 1.392 124.288 122.820 0.126 0.000 2.304 37 A HA 0.701 5.020 4.320 -0.002 0.000 0.323 37 A C 0.886 178.487 177.584 0.027 0.000 1.195 37 A CA -1.141 50.926 52.037 0.050 0.000 0.826 37 A CB 0.014 19.013 19.000 -0.002 0.000 1.184 37 A HN 1.170 nan 8.150 nan 0.000 0.496 38 I N -0.057 120.514 120.570 0.000 0.000 3.928 38 I HA 0.601 4.769 4.170 -0.002 0.000 0.335 38 I C 0.547 176.680 176.117 0.028 0.000 1.325 38 I CA 0.251 61.576 61.300 0.041 0.000 1.107 38 I CB 0.049 38.066 38.000 0.028 0.000 1.014 38 I HN 0.752 nan 8.210 nan 0.000 0.400 39 G N 1.048 109.837 108.800 -0.018 0.000 2.341 39 G HA2 0.322 4.280 3.960 -0.002 0.000 0.293 39 G HA3 0.322 4.280 3.960 -0.002 0.000 0.293 39 G C -0.919 173.940 174.900 -0.067 0.000 1.298 39 G CA -0.154 44.929 45.100 -0.029 0.000 0.868 39 G HN 0.262 nan 8.290 nan 0.000 0.540 40 T N -1.799 112.718 114.554 -0.061 0.000 2.912 40 T HA 0.774 5.122 4.350 -0.002 0.000 0.288 40 T C 0.771 175.432 174.700 -0.065 0.000 1.030 40 T CA 0.365 62.420 62.100 -0.075 0.000 1.020 40 T CB 1.518 70.347 68.868 -0.065 0.000 1.056 40 T HN 1.601 nan 8.240 nan 0.000 0.480 41 T N -0.201 114.309 114.554 -0.073 0.000 2.732 41 T HA 0.311 4.659 4.350 -0.002 0.000 0.287 41 T C 0.908 175.620 174.700 0.019 0.000 0.993 41 T CA -0.728 61.353 62.100 -0.032 0.000 0.966 41 T CB 0.151 68.982 68.868 -0.062 0.000 1.047 41 T HN 0.491 nan 8.240 nan 0.000 0.527 42 F N 0.441 120.355 119.950 -0.060 0.000 2.154 42 F HA 0.061 4.587 4.527 -0.003 0.000 0.301 42 F C 1.724 177.502 175.800 -0.037 0.000 1.087 42 F CA 1.426 59.401 58.000 -0.042 0.000 1.274 42 F CB -0.336 38.646 39.000 -0.029 0.000 1.009 42 F HN 0.408 nan 8.300 nan 0.000 0.485 43 L N -0.546 120.694 121.223 0.029 0.000 2.653 43 L HA 0.289 4.628 4.340 -0.002 0.000 0.231 43 L C 1.432 178.265 176.870 -0.062 0.000 1.153 43 L CA 0.514 55.331 54.840 -0.039 0.000 0.933 43 L CB -0.638 41.456 42.059 0.057 0.000 1.175 43 L HN 0.381 nan 8.230 nan 0.000 0.473 44 G N -0.100 108.653 108.800 -0.078 0.000 2.132 44 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.234 44 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.234 44 G C 0.079 174.963 174.900 -0.028 0.000 0.989 44 G CA -0.336 44.726 45.100 -0.063 0.000 0.676 44 G HN 0.381 nan 8.290 nan 0.000 0.522 45 N N 0.344 119.019 118.700 -0.041 0.000 2.483 45 N HA 0.247 4.985 4.740 -0.002 0.000 0.269 45 N C 0.029 175.490 175.510 -0.081 0.000 1.209 45 N CA -0.183 52.856 53.050 -0.018 0.000 0.969 45 N CB 0.433 38.834 38.487 -0.143 0.000 1.173 45 N HN 0.453 nan 8.380 nan 0.000 0.475 46 N N 0.568 119.231 118.700 -0.062 0.000 2.444 46 N HA 0.271 5.010 4.740 -0.002 0.000 0.271 46 N C -0.317 174.903 175.510 -0.483 0.000 1.069 46 N CA -0.295 52.560 53.050 -0.325 0.000 0.965 46 N CB 1.219 39.385 38.487 -0.535 0.000 1.092 46 N HN 0.360 nan 8.380 nan 0.000 0.476 47 I N 3.859 124.227 120.570 -0.337 0.000 2.278 47 I HA 0.092 4.261 4.170 -0.002 0.000 0.296 47 I C -0.442 175.580 176.117 -0.158 0.000 1.121 47 I CA -0.336 60.842 61.300 -0.204 0.000 1.267 47 I CB -0.489 37.445 38.000 -0.111 0.000 1.447 47 I HN 0.379 nan 8.210 nan 0.000 0.509 48 Y N 5.911 126.315 120.300 0.174 0.000 2.304 48 Y HA 0.419 4.968 4.550 -0.002 0.000 0.327 48 Y C 0.002 175.933 175.900 0.052 0.000 1.209 48 Y CA -0.565 57.607 58.100 0.121 0.000 1.299 48 Y CB 0.773 39.332 38.460 0.165 0.000 1.249 48 Y HN 0.383 nan 8.280 nan 0.000 0.519 49 L N 3.879 125.198 121.223 0.160 0.000 2.409 49 L HA 0.554 4.892 4.340 -0.002 0.000 0.272 49 L C -1.597 175.291 176.870 0.031 0.000 0.980 49 L CA -0.620 54.225 54.840 0.009 0.000 0.826 49 L CB 1.334 43.274 42.059 -0.198 0.000 1.268 49 L HN 0.519 nan 8.230 nan 0.000 0.407 50 L N 4.555 125.802 121.223 0.040 0.000 2.272 50 L HA 0.503 4.841 4.340 -0.002 0.000 0.289 50 L C -0.117 176.822 176.870 0.115 0.000 1.032 50 L CA -0.610 54.258 54.840 0.047 0.000 0.810 50 L CB 1.374 43.454 42.059 0.035 0.000 1.205 50 L HN 0.580 nan 8.230 nan 0.000 0.422 51 K N 3.385 123.863 120.400 0.131 0.000 2.263 51 K HA 0.432 4.751 4.320 -0.002 0.000 0.282 51 K C -1.137 175.585 176.600 0.204 0.000 1.089 51 K CA -0.445 55.992 56.287 0.250 0.000 0.907 51 K CB 0.908 33.546 32.500 0.231 0.000 1.148 51 K HN 0.364 nan 8.250 nan 0.000 0.470 52 V N 3.740 123.817 119.914 0.271 0.000 2.370 52 V HA 0.781 4.899 4.120 -0.002 0.000 0.283 52 V C 0.412 176.658 176.094 0.254 0.000 1.023 52 V CA -0.198 62.246 62.300 0.241 0.000 0.857 52 V CB 0.925 32.944 31.823 0.325 0.000 0.985 52 V HN 1.006 nan 8.190 nan 0.000 0.443 53 G N 3.806 112.677 108.800 0.119 0.000 2.347 53 G HA2 0.363 4.322 3.960 -0.002 0.000 0.303 53 G HA3 0.363 4.322 3.960 -0.002 0.000 0.303 53 G C -1.593 173.278 174.900 -0.049 0.000 1.481 53 G CA -1.065 44.075 45.100 0.066 0.000 0.914 53 G HN 0.621 nan 8.290 nan 0.000 0.638 54 K N 1.784 122.126 120.400 -0.096 0.000 2.316 54 K HA 0.535 4.854 4.320 -0.002 0.000 0.289 54 K C -1.899 174.682 176.600 -0.032 0.000 1.070 54 K CA -1.889 54.321 56.287 -0.128 0.000 0.928 54 K CB 0.617 33.043 32.500 -0.124 0.000 1.039 54 K HN 0.270 nan 8.250 nan 0.000 0.480 55 P HA 0.216 nan 4.420 nan 0.000 0.266 55 P C -0.339 176.971 177.300 0.016 0.000 1.195 55 P CA -0.167 62.940 63.100 0.010 0.000 0.768 55 P CB 1.013 32.717 31.700 0.008 0.000 0.838 56 G N 2.044 110.862 108.800 0.029 0.000 2.466 56 G HA2 0.481 4.439 3.960 -0.002 0.000 0.291 56 G HA3 0.481 4.439 3.960 -0.002 0.000 0.291 56 G C -3.263 171.658 174.900 0.034 0.000 1.460 56 G CA -0.877 44.239 45.100 0.028 0.000 0.791 56 G HN 0.386 nan 8.290 nan 0.000 0.505 57 P HA 0.185 nan 4.420 nan 0.000 0.275 57 P C 0.051 177.370 177.300 0.033 0.000 1.227 57 P CA -0.319 62.800 63.100 0.030 0.000 0.781 57 P CB 0.459 32.172 31.700 0.022 0.000 0.906 58 N N 1.098 119.821 118.700 0.038 0.000 2.725 58 N HA -0.216 4.523 4.740 -0.002 0.000 0.280 58 N C -0.636 174.895 175.510 0.035 0.000 1.017 58 N CA 0.730 53.803 53.050 0.039 0.000 0.813 58 N CB -1.201 37.302 38.487 0.028 0.000 0.931 58 N HN 0.548 nan 8.380 nan 0.000 0.570 59 K N 0.985 121.412 120.400 0.045 0.000 2.118 59 K HA 0.401 4.720 4.320 -0.002 0.000 0.267 59 K C -1.729 174.882 176.600 0.017 0.000 0.991 59 K CA -1.436 54.866 56.287 0.026 0.000 0.916 59 K CB 0.899 33.415 32.500 0.026 0.000 1.041 59 K HN 0.192 nan 8.250 nan 0.000 0.455 60 P HA 0.167 nan 4.420 nan 0.000 0.274 60 P C -1.274 175.954 177.300 -0.121 0.000 1.256 60 P CA -0.463 62.614 63.100 -0.038 0.000 0.795 60 P CB 0.892 32.571 31.700 -0.036 0.000 1.038 61 A N 0.531 123.249 122.820 -0.170 0.000 2.587 61 A HA 0.729 5.048 4.320 -0.002 0.000 0.293 61 A C -1.020 176.404 177.584 -0.266 0.000 1.087 61 A CA -0.747 51.059 52.037 -0.385 0.000 0.692 61 A CB 1.135 19.645 19.000 -0.817 0.000 1.291 61 A HN 0.426 nan 8.150 nan 0.000 0.407 62 I N 0.975 121.354 120.570 -0.317 0.000 2.433 62 I HA 0.379 4.548 4.170 -0.002 0.000 0.292 62 I C -1.137 175.036 176.117 0.094 0.000 1.001 62 I CA -0.359 60.913 61.300 -0.048 0.000 1.119 62 I CB 1.772 39.751 38.000 -0.036 0.000 1.289 62 I HN 0.688 nan 8.210 nan 0.000 0.438 63 F N 7.734 127.776 119.950 0.154 0.000 2.415 63 F HA 0.607 5.132 4.527 -0.002 0.000 0.348 63 F C -0.327 175.564 175.800 0.152 0.000 1.119 63 F CA -0.471 57.702 58.000 0.289 0.000 1.069 63 F CB 1.209 40.515 39.000 0.510 0.000 1.124 63 F HN 0.377 nan 8.300 nan 0.000 0.472 64 M N 6.825 126.245 119.600 -0.300 0.000 2.263 64 M HA 0.326 4.804 4.480 -0.002 0.000 0.295 64 M C -2.046 174.064 176.300 -0.316 0.000 1.028 64 M CA -0.518 54.642 55.300 -0.234 0.000 0.921 64 M CB 1.506 33.953 32.600 -0.255 0.000 1.601 64 M HN 0.718 nan 8.290 nan 0.000 0.440 65 D N 3.284 123.655 120.400 -0.049 0.000 2.340 65 D HA 0.701 5.340 4.640 -0.002 0.000 0.240 65 D C -1.305 175.046 176.300 0.085 0.000 1.001 65 D CA -0.487 53.565 54.000 0.086 0.000 0.888 65 D CB 1.833 42.892 40.800 0.432 0.000 1.310 65 D HN 0.605 nan 8.370 nan 0.000 0.474 66 c N -0.280 118.355 118.600 0.057 0.000 2.848 66 c HA 0.900 5.468 4.570 -0.002 0.000 0.317 66 c C 1.144 175.139 174.090 -0.159 0.000 1.260 66 c CA 0.040 56.352 56.329 -0.028 0.000 1.656 66 c CB 0.867 43.367 42.510 -0.017 0.000 2.174 66 c HN 1.126 nan 8.230 nan 0.000 0.479 67 G N 0.376 108.922 108.800 -0.423 0.000 2.176 67 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.252 67 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.252 67 G C 0.331 175.150 174.900 -0.136 0.000 1.024 67 G CA 0.458 45.163 45.100 -0.658 0.000 0.755 67 G HN 0.669 nan 8.290 nan 0.000 0.507 68 F N 0.351 120.136 119.950 -0.275 0.000 2.095 68 F HA 0.069 4.595 4.527 -0.003 0.000 0.298 68 F C 1.907 177.620 175.800 -0.146 0.000 1.104 68 F CA 2.019 59.879 58.000 -0.233 0.000 1.232 68 F CB -0.019 38.731 39.000 -0.418 0.000 0.987 68 F HN 0.452 nan 8.300 nan 0.000 0.475 69 H N -1.836 117.377 119.070 0.239 0.000 2.476 69 H HA 0.449 5.003 4.556 -0.002 0.000 0.328 69 H C 0.862 176.390 175.328 0.335 0.000 1.073 69 H CA -0.262 55.935 56.048 0.249 0.000 1.229 69 H CB 1.628 31.531 29.762 0.235 0.000 1.432 69 H HN 0.087 nan 8.280 nan 0.000 0.477 70 A N 3.706 126.827 122.820 0.500 0.000 1.902 70 A HA -0.188 4.130 4.320 -0.002 0.000 0.217 70 A C 2.123 180.132 177.584 0.710 0.000 1.181 70 A CA 1.493 53.916 52.037 0.642 0.000 0.623 70 A CB -0.292 19.092 19.000 0.639 0.000 0.818 70 A HN 0.865 nan 8.150 nan 0.000 0.443 71 R N 0.098 120.827 120.500 0.382 0.000 2.299 71 R HA 0.084 4.422 4.340 -0.002 0.000 0.197 71 R C -0.278 176.140 176.300 0.196 0.000 0.971 71 R CA 0.691 56.871 56.100 0.133 0.000 1.030 71 R CB -0.263 29.898 30.300 -0.231 0.000 0.932 71 R HN 0.467 nan 8.270 nan 0.000 0.477 72 E N 1.096 121.574 120.200 0.464 0.000 2.110 72 E HA -0.009 4.339 4.350 -0.002 0.000 0.300 72 E C -0.310 176.715 176.600 0.709 0.000 1.278 72 E CA -0.506 56.221 56.400 0.545 0.000 1.365 72 E CB 0.027 30.032 29.700 0.509 0.000 1.283 72 E HN 0.342 nan 8.360 nan 0.000 0.490 73 W N 0.470 121.915 121.300 0.242 0.000 2.392 73 W HA -0.130 4.529 4.660 -0.002 0.000 0.279 73 W C 1.768 178.490 176.519 0.339 0.000 1.225 73 W CA 0.078 57.490 57.345 0.110 0.000 1.233 73 W CB -0.386 28.779 29.460 -0.490 0.000 1.122 73 W HN 0.428 nan 8.180 nan 0.000 0.561 74 I N -0.090 120.826 120.570 0.576 0.000 2.614 74 I HA -0.210 3.959 4.170 -0.002 0.000 0.258 74 I C 2.601 179.016 176.117 0.497 0.000 1.189 74 I CA 1.590 63.245 61.300 0.591 0.000 1.462 74 I CB -0.836 37.429 38.000 0.442 0.000 1.092 74 I HN -0.135 nan 8.210 nan 0.000 0.442 75 S N 0.142 116.122 115.700 0.467 0.000 2.348 75 S HA -0.275 4.193 4.470 -0.002 0.000 0.221 75 S C 2.115 176.891 174.600 0.293 0.000 1.033 75 S CA 1.896 60.289 58.200 0.323 0.000 1.010 75 S CB -0.494 62.805 63.200 0.164 0.000 0.891 75 S HN 0.658 nan 8.310 nan 0.000 0.442 76 H N 1.382 120.569 119.070 0.194 0.000 2.352 76 H HA 0.109 4.664 4.556 -0.002 0.000 0.299 76 H C 2.428 177.843 175.328 0.145 0.000 1.097 76 H CA 1.478 57.574 56.048 0.080 0.000 1.311 76 H CB -0.845 28.826 29.762 -0.151 0.000 1.377 76 H HN 0.509 nan 8.280 nan 0.000 0.504 77 A N 0.460 123.529 122.820 0.416 0.000 1.933 77 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 77 A C 2.161 179.946 177.584 0.334 0.000 1.175 77 A CA 1.412 53.651 52.037 0.338 0.000 0.628 77 A CB -0.921 18.320 19.000 0.401 0.000 0.814 77 A HN 0.426 nan 8.150 nan 0.000 0.444 78 F N 0.157 120.249 119.950 0.237 0.000 2.146 78 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 78 F C 2.426 178.385 175.800 0.265 0.000 1.096 78 F CA 1.350 59.485 58.000 0.225 0.000 1.275 78 F CB -0.737 38.344 39.000 0.135 0.000 1.008 78 F HN 0.284 nan 8.300 nan 0.000 0.480 79 c N 0.520 119.146 118.600 0.044 0.000 2.413 79 c HA -0.208 4.361 4.570 -0.002 0.000 0.277 79 c C 2.757 176.893 174.090 0.076 0.000 1.265 79 c CA 1.470 57.782 56.329 -0.029 0.000 1.752 79 c CB -1.232 41.321 42.510 0.072 0.000 1.998 79 c HN 0.570 nan 8.230 nan 0.000 0.489 80 Q N -1.219 118.602 119.800 0.035 0.000 2.046 80 Q HA -0.208 4.130 4.340 -0.002 0.000 0.200 80 Q C 2.270 178.443 176.000 0.289 0.000 0.975 80 Q CA 1.595 57.341 55.803 -0.095 0.000 0.836 80 Q CB -0.306 28.119 28.738 -0.523 0.000 0.896 80 Q HN 0.828 nan 8.270 nan 0.000 0.428 81 W N 0.630 121.979 121.300 0.083 0.000 2.338 81 W HA -0.252 4.406 4.660 -0.002 0.000 0.304 81 W C 1.862 178.320 176.519 -0.103 0.000 1.212 81 W CA 1.316 58.684 57.345 0.037 0.000 1.264 81 W CB -0.451 29.019 29.460 0.017 0.000 1.142 81 W HN 0.178 nan 8.180 nan 0.000 0.512 82 F N 1.016 120.863 119.950 -0.171 0.000 2.126 82 F HA -0.256 4.270 4.527 -0.002 0.000 0.299 82 F C 2.178 177.895 175.800 -0.138 0.000 1.096 82 F CA 2.530 60.362 58.000 -0.280 0.000 1.255 82 F CB -0.840 37.819 39.000 -0.569 0.000 0.997 82 F HN -0.310 nan 8.300 nan 0.000 0.479 83 V N 1.060 121.069 119.914 0.159 0.000 2.343 83 V HA -0.290 3.828 4.120 -0.002 0.000 0.247 83 V C 2.580 178.664 176.094 -0.018 0.000 1.051 83 V CA 2.264 64.650 62.300 0.143 0.000 1.036 83 V CB -0.831 31.246 31.823 0.424 0.000 0.654 83 V HN 0.349 nan 8.190 nan 0.000 0.451 84 R N -0.064 120.416 120.500 -0.035 0.000 2.081 84 R HA -0.170 4.168 4.340 -0.002 0.000 0.235 84 R C 2.340 178.432 176.300 -0.348 0.000 1.131 84 R CA 1.573 57.512 56.100 -0.269 0.000 0.960 84 R CB -0.173 29.644 30.300 -0.805 0.000 0.856 84 R HN 0.454 nan 8.270 nan 0.000 0.436 85 E N 0.492 120.440 120.200 -0.421 0.000 2.085 85 E HA -0.189 4.160 4.350 -0.002 0.000 0.194 85 E C 1.893 178.333 176.600 -0.268 0.000 0.994 85 E CA 1.363 57.559 56.400 -0.341 0.000 0.801 85 E CB -0.353 29.178 29.700 -0.282 0.000 0.743 85 E HN 0.480 nan 8.360 nan 0.000 0.453 86 A N 1.237 123.834 122.820 -0.372 0.000 1.865 86 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 86 A C 2.579 180.125 177.584 -0.063 0.000 1.191 86 A CA 2.548 54.434 52.037 -0.251 0.000 0.623 86 A CB -0.966 17.831 19.000 -0.337 0.000 0.826 86 A HN 0.222 nan 8.150 nan 0.000 0.444 87 V N -2.187 117.680 119.914 -0.077 0.000 2.548 87 V HA -0.104 4.014 4.120 -0.002 0.000 0.249 87 V C 2.245 178.355 176.094 0.027 0.000 1.055 87 V CA 1.749 64.040 62.300 -0.016 0.000 1.065 87 V CB -0.898 30.899 31.823 -0.044 0.000 0.681 87 V HN 0.445 nan 8.190 nan 0.000 0.462 88 L N 1.429 122.632 121.223 -0.034 0.000 2.109 88 L HA -0.040 4.298 4.340 -0.002 0.000 0.207 88 L C 2.766 179.682 176.870 0.077 0.000 1.086 88 L CA 1.946 56.776 54.840 -0.018 0.000 0.760 88 L CB -0.742 41.242 42.059 -0.124 0.000 0.910 88 L HN 0.635 nan 8.230 nan 0.000 0.437 89 T N -4.598 109.996 114.554 0.067 0.000 3.060 89 T HA -0.055 4.294 4.350 -0.002 0.000 0.249 89 T C 0.571 175.351 174.700 0.134 0.000 1.079 89 T CA -0.321 61.848 62.100 0.116 0.000 1.013 89 T CB -0.376 68.510 68.868 0.030 0.000 0.975 89 T HN 0.100 nan 8.240 nan 0.000 0.518 90 Y N 2.515 122.831 120.300 0.027 0.000 2.717 90 Y HA 0.358 4.906 4.550 -0.002 0.000 0.330 90 Y C 1.485 177.301 175.900 -0.139 0.000 1.217 90 Y CA 0.913 58.993 58.100 -0.034 0.000 1.506 90 Y CB -0.164 38.280 38.460 -0.027 0.000 1.268 90 Y HN 0.412 nan 8.280 nan 0.000 0.561 91 G N 3.675 111.844 108.800 -1.052 0.000 2.241 91 G HA2 -0.371 3.587 3.960 -0.002 0.000 0.244 91 G HA3 -0.371 3.587 3.960 -0.002 0.000 0.244 91 G C 0.475 174.884 174.900 -0.818 0.000 0.998 91 G CA 0.681 45.191 45.100 -0.983 0.000 0.621 91 G HN 0.719 nan 8.290 nan 0.000 0.519 92 Y N -0.080 120.084 120.300 -0.226 0.000 2.607 92 Y HA 0.439 4.987 4.550 -0.003 0.000 0.276 92 Y C 1.341 177.157 175.900 -0.139 0.000 1.117 92 Y CA 0.379 58.390 58.100 -0.148 0.000 1.273 92 Y CB 0.619 39.019 38.460 -0.101 0.000 1.282 92 Y HN 0.194 nan 8.280 nan 0.000 0.514 93 E N 1.375 121.571 120.200 -0.007 0.000 2.156 93 E HA 0.121 4.469 4.350 -0.002 0.000 0.279 93 E C 0.742 177.247 176.600 -0.157 0.000 0.965 93 E CA 0.264 56.633 56.400 -0.052 0.000 0.789 93 E CB 1.704 31.398 29.700 -0.010 0.000 1.098 93 E HN 0.321 nan 8.360 nan 0.000 0.397 94 S N 4.856 120.429 115.700 -0.212 0.000 2.368 94 S HA -0.193 4.275 4.470 -0.002 0.000 0.225 94 S C 1.501 175.861 174.600 -0.401 0.000 1.030 94 S CA 0.993 59.004 58.200 -0.315 0.000 0.999 94 S CB -0.364 62.617 63.200 -0.365 0.000 0.844 94 S HN 0.626 nan 8.310 nan 0.000 0.459 95 H N 0.550 119.422 119.070 -0.331 0.000 2.299 95 H HA 0.060 4.614 4.556 -0.002 0.000 0.302 95 H C 2.215 176.895 175.328 -1.081 0.000 1.078 95 H CA 1.884 57.524 56.048 -0.680 0.000 1.323 95 H CB -0.584 28.829 29.762 -0.582 0.000 1.381 95 H HN 0.475 nan 8.280 nan 0.000 0.498 96 M N 0.852 120.168 119.600 -0.474 0.000 2.213 96 M HA -0.114 4.365 4.480 -0.002 0.000 0.263 96 M C 2.022 178.319 176.300 -0.004 0.000 1.062 96 M CA 1.410 56.597 55.300 -0.188 0.000 1.105 96 M CB -0.437 32.168 32.600 0.008 0.000 1.385 96 M HN 0.050 nan 8.290 nan 0.000 0.417 97 T N 0.010 114.488 114.554 -0.128 0.000 2.708 97 T HA -0.188 4.160 4.350 -0.002 0.000 0.266 97 T C 1.695 176.410 174.700 0.025 0.000 1.037 97 T CA 1.773 63.786 62.100 -0.145 0.000 1.146 97 T CB -0.340 68.286 68.868 -0.403 0.000 0.865 97 T HN 0.594 nan 8.240 nan 0.000 0.435 98 E N 0.337 120.489 120.200 -0.080 0.000 2.077 98 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 98 E C 1.911 178.644 176.600 0.222 0.000 0.989 98 E CA 1.061 57.474 56.400 0.022 0.000 0.800 98 E CB -0.254 29.420 29.700 -0.043 0.000 0.746 98 E HN 0.632 nan 8.360 nan 0.000 0.452 99 F N -0.020 120.021 119.950 0.152 0.000 2.069 99 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 99 F C 2.259 178.137 175.800 0.130 0.000 1.113 99 F CA 0.031 58.127 58.000 0.160 0.000 1.214 99 F CB -0.101 39.091 39.000 0.319 0.000 0.978 99 F HN 0.160 nan 8.300 nan 0.000 0.474 100 L N 0.184 121.661 121.223 0.424 0.000 2.217 100 L HA -0.137 4.202 4.340 -0.002 0.000 0.211 100 L C 1.825 178.800 176.870 0.175 0.000 1.107 100 L CA 1.248 56.257 54.840 0.281 0.000 0.783 100 L CB -1.360 40.852 42.059 0.254 0.000 0.919 100 L HN 0.046 nan 8.230 nan 0.000 0.442 101 N N -0.245 118.592 118.700 0.229 0.000 2.171 101 N HA -0.117 4.621 4.740 -0.002 0.000 0.184 101 N C 1.704 177.269 175.510 0.093 0.000 1.021 101 N CA 1.063 54.207 53.050 0.156 0.000 0.854 101 N CB 0.047 38.626 38.487 0.155 0.000 0.994 101 N HN 0.354 nan 8.380 nan 0.000 0.426 102 K N -0.364 120.094 120.400 0.096 0.000 2.242 102 K HA 0.111 4.429 4.320 -0.002 0.000 0.200 102 K C 0.092 176.694 176.600 0.004 0.000 1.050 102 K CA 0.447 56.765 56.287 0.052 0.000 0.981 102 K CB 0.260 32.800 32.500 0.067 0.000 0.795 102 K HN 0.104 nan 8.250 nan 0.000 0.477 103 L N -2.383 118.822 121.223 -0.029 0.000 2.322 103 L HA 0.572 4.911 4.340 -0.002 0.000 0.252 103 L C -1.359 175.414 176.870 -0.162 0.000 1.055 103 L CA -1.118 53.643 54.840 -0.131 0.000 0.849 103 L CB 1.010 42.920 42.059 -0.247 0.000 1.446 103 L HN -0.282 nan 8.230 nan 0.000 0.416 104 D N 0.330 120.600 120.400 -0.217 0.000 2.185 104 D HA 0.493 5.131 4.640 -0.002 0.000 0.247 104 D C -1.215 174.864 176.300 -0.369 0.000 1.027 104 D CA 0.270 54.177 54.000 -0.154 0.000 0.861 104 D CB 1.769 42.582 40.800 0.023 0.000 1.202 104 D HN 0.379 nan 8.370 nan 0.000 0.453 105 F N 1.187 121.162 119.950 0.041 0.000 2.405 105 F HA 0.254 4.779 4.527 -0.003 0.000 0.355 105 F C 0.306 176.177 175.800 0.119 0.000 1.121 105 F CA -0.774 57.242 58.000 0.027 0.000 1.112 105 F CB 0.703 39.814 39.000 0.185 0.000 1.126 105 F HN 0.159 nan 8.300 nan 0.000 0.481 106 Y N 3.376 123.789 120.300 0.188 0.000 2.477 106 Y HA 0.426 4.974 4.550 -0.003 0.000 0.349 106 Y C -0.203 175.549 175.900 -0.247 0.000 0.977 106 Y CA -1.084 57.036 58.100 0.034 0.000 1.214 106 Y CB 0.691 39.262 38.460 0.185 0.000 1.124 106 Y HN 0.160 nan 8.280 nan 0.000 0.521 107 V N 6.308 126.226 119.914 0.006 0.000 2.347 107 V HA 0.197 4.315 4.120 -0.002 0.000 0.280 107 V C -0.174 175.861 176.094 -0.098 0.000 1.021 107 V CA -0.743 61.494 62.300 -0.104 0.000 0.847 107 V CB 1.705 33.548 31.823 0.034 0.000 0.990 107 V HN 0.659 nan 8.190 nan 0.000 0.444 108 L N 8.687 129.803 121.223 -0.178 0.000 2.297 108 L HA 0.437 4.776 4.340 -0.002 0.000 0.277 108 L C -1.237 175.671 176.870 0.063 0.000 1.040 108 L CA -1.784 53.036 54.840 -0.034 0.000 0.867 108 L CB 2.174 44.226 42.059 -0.012 0.000 1.244 108 L HN 0.439 nan 8.230 nan 0.000 0.433 109 P HA -0.071 nan 4.420 nan 0.000 0.217 109 P C -0.005 177.381 177.300 0.144 0.000 1.151 109 P CA 0.805 64.024 63.100 0.199 0.000 0.828 109 P CB 0.503 32.420 31.700 0.362 0.000 0.788 110 V N 1.606 121.624 119.914 0.173 0.000 2.567 110 V HA 0.117 4.235 4.120 -0.002 0.000 0.298 110 V C 1.085 177.160 176.094 -0.033 0.000 1.047 110 V CA -0.467 61.857 62.300 0.041 0.000 0.880 110 V CB 2.185 34.080 31.823 0.120 0.000 1.009 110 V HN -0.068 nan 8.190 nan 0.000 0.429 111 L N 3.575 124.753 121.223 -0.075 0.000 2.084 111 L HA 0.241 4.579 4.340 -0.002 0.000 0.202 111 L C 1.208 177.981 176.870 -0.162 0.000 1.074 111 L CA 1.890 56.655 54.840 -0.126 0.000 0.757 111 L CB -0.175 41.739 42.059 -0.243 0.000 0.918 111 L HN 0.818 nan 8.230 nan 0.000 0.444 112 N N 1.026 119.655 118.700 -0.120 0.000 3.188 112 N HA 0.096 4.835 4.740 -0.002 0.000 0.279 112 N C 1.068 176.591 175.510 0.022 0.000 1.213 112 N CA 0.072 53.103 53.050 -0.033 0.000 1.138 112 N CB -0.287 38.236 38.487 0.060 0.000 1.417 112 N HN 0.300 nan 8.380 nan 0.000 0.526 113 I N 0.032 120.508 120.570 -0.157 0.000 2.315 113 I HA -0.206 3.963 4.170 -0.002 0.000 0.248 113 I C 1.252 177.304 176.117 -0.108 0.000 1.117 113 I CA 0.787 61.892 61.300 -0.326 0.000 1.404 113 I CB 0.063 37.530 38.000 -0.889 0.000 1.071 113 I HN 0.265 nan 8.210 nan 0.000 0.419 114 D N 0.989 121.360 120.400 -0.048 0.000 2.117 114 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 114 D C 2.247 178.631 176.300 0.140 0.000 0.987 114 D CA 1.627 55.648 54.000 0.035 0.000 0.829 114 D CB -0.631 40.202 40.800 0.055 0.000 0.961 114 D HN 0.383 nan 8.370 nan 0.000 0.460 115 G N -0.411 108.529 108.800 0.234 0.000 2.408 115 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.217 115 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.217 115 G C 1.590 176.789 174.900 0.498 0.000 1.150 115 G CA 0.496 45.850 45.100 0.424 0.000 0.776 115 G HN 0.247 nan 8.290 nan 0.000 0.542 116 Y N 1.343 121.827 120.300 0.307 0.000 2.145 116 Y HA -0.046 4.502 4.550 -0.002 0.000 0.286 116 Y C 2.594 178.703 175.900 0.348 0.000 1.145 116 Y CA 1.060 59.358 58.100 0.330 0.000 1.148 116 Y CB -0.279 38.311 38.460 0.217 0.000 0.981 116 Y HN 0.181 nan 8.280 nan 0.000 0.507 117 I N -1.181 119.504 120.570 0.191 0.000 2.208 117 I HA -0.374 3.795 4.170 -0.002 0.000 0.245 117 I C 2.036 178.264 176.117 0.186 0.000 1.097 117 I CA 1.732 63.099 61.300 0.112 0.000 1.363 117 I CB -0.579 37.487 38.000 0.111 0.000 1.051 117 I HN 0.214 nan 8.210 nan 0.000 0.413 118 Y N 1.758 122.100 120.300 0.071 0.000 2.274 118 Y HA -0.266 4.283 4.550 -0.003 0.000 0.290 118 Y C 2.872 178.831 175.900 0.099 0.000 1.145 118 Y CA 1.908 60.006 58.100 -0.003 0.000 1.203 118 Y CB -0.418 37.903 38.460 -0.233 0.000 0.984 118 Y HN 0.307 nan 8.280 nan 0.000 0.533 119 T N -4.304 110.432 114.554 0.303 0.000 3.035 119 T HA -0.178 4.171 4.350 -0.002 0.000 0.268 119 T C 1.487 176.317 174.700 0.217 0.000 1.109 119 T CA 1.009 63.285 62.100 0.293 0.000 1.119 119 T CB -0.631 68.558 68.868 0.534 0.000 0.900 119 T HN 0.424 nan 8.240 nan 0.000 0.503 120 W N 2.139 123.454 121.300 0.026 0.000 2.576 120 W HA 0.157 4.816 4.660 -0.002 0.000 0.275 120 W C 2.829 179.319 176.519 -0.048 0.000 1.241 120 W CA 1.067 58.409 57.345 -0.006 0.000 1.328 120 W CB -0.106 29.246 29.460 -0.180 0.000 1.092 120 W HN 0.443 nan 8.180 nan 0.000 0.586 121 T N -4.027 110.576 114.554 0.082 0.000 3.040 121 T HA 0.168 4.516 4.350 -0.002 0.000 0.252 121 T C 1.590 176.181 174.700 -0.182 0.000 1.064 121 T CA 0.646 62.729 62.100 -0.029 0.000 1.110 121 T CB 0.230 69.076 68.868 -0.037 0.000 0.921 121 T HN -0.213 nan 8.240 nan 0.000 0.480 122 K N 0.159 120.328 120.400 -0.386 0.000 2.735 122 K HA 0.296 4.615 4.320 -0.002 0.000 0.197 122 K C -0.200 176.184 176.600 -0.360 0.000 1.468 122 K CA 0.115 56.094 56.287 -0.514 0.000 1.109 122 K CB 0.463 32.307 32.500 -1.094 0.000 1.732 122 K HN 0.224 nan 8.250 nan 0.000 0.541 123 N N 1.214 119.705 118.700 -0.348 0.000 2.558 123 N HA 0.105 4.844 4.740 -0.002 0.000 0.285 123 N C 0.215 175.764 175.510 0.064 0.000 1.112 123 N CA 0.078 53.104 53.050 -0.040 0.000 0.857 123 N CB 1.725 40.322 38.487 0.184 0.000 1.376 123 N HN -0.157 nan 8.380 nan 0.000 0.526 124 R N 3.104 123.586 120.500 -0.030 0.000 2.193 124 R HA 0.138 4.476 4.340 -0.002 0.000 0.229 124 R C 1.015 177.261 176.300 -0.090 0.000 1.110 124 R CA 1.574 57.596 56.100 -0.131 0.000 0.988 124 R CB 0.042 30.175 30.300 -0.278 0.000 0.871 124 R HN 0.550 nan 8.270 nan 0.000 0.458 125 M N -0.593 119.020 119.600 0.022 0.000 2.419 125 M HA 0.085 4.563 4.480 -0.002 0.000 0.252 125 M C -0.362 175.979 176.300 0.070 0.000 1.143 125 M CA -0.334 54.965 55.300 -0.001 0.000 0.985 125 M CB -0.483 32.125 32.600 0.013 0.000 1.489 125 M HN 0.186 nan 8.290 nan 0.000 0.484 126 W N 1.974 123.304 121.300 0.050 0.000 2.193 126 W HA -0.027 4.631 4.660 -0.003 0.000 0.338 126 W C 1.051 177.613 176.519 0.071 0.000 1.310 126 W CA 0.800 58.213 57.345 0.113 0.000 1.243 126 W CB 0.730 30.360 29.460 0.284 0.000 1.165 126 W HN 0.318 nan 8.180 nan 0.000 0.566 127 R N 2.700 122.827 120.500 -0.622 0.000 2.215 127 R HA 0.097 4.436 4.340 -0.002 0.000 0.190 127 R C 0.505 176.701 176.300 -0.173 0.000 0.968 127 R CA 0.155 56.053 56.100 -0.337 0.000 1.122 127 R CB 0.205 30.245 30.300 -0.433 0.000 1.151 127 R HN 0.314 nan 8.270 nan 0.000 0.582 128 K N 0.916 120.995 120.400 -0.535 0.000 2.318 128 K HA 0.124 4.443 4.320 -0.002 0.000 0.243 128 K C 0.356 177.143 176.600 0.311 0.000 1.047 128 K CA 0.173 56.417 56.287 -0.071 0.000 0.937 128 K CB 0.658 33.062 32.500 -0.159 0.000 1.225 128 K HN 0.167 nan 8.250 nan 0.000 0.506 129 T N -0.967 113.743 114.554 0.259 0.000 2.715 129 T HA 0.146 4.495 4.350 -0.002 0.000 0.320 129 T C 0.767 175.648 174.700 0.301 0.000 1.046 129 T CA -0.339 61.903 62.100 0.236 0.000 0.983 129 T CB 0.428 69.345 68.868 0.082 0.000 1.183 129 T HN 0.358 nan 8.240 nan 0.000 0.522 130 R N 0.482 121.033 120.500 0.084 0.000 2.662 130 R HA 0.268 4.607 4.340 -0.002 0.000 0.396 130 R C 0.411 176.572 176.300 -0.232 0.000 1.096 130 R CA -0.250 55.810 56.100 -0.067 0.000 1.081 130 R CB -0.105 30.110 30.300 -0.142 0.000 1.382 130 R HN 0.851 nan 8.270 nan 0.000 0.580 131 S N 0.224 115.657 115.700 -0.445 0.000 2.592 131 S HA 0.236 4.704 4.470 -0.002 0.000 0.271 131 S C 0.754 174.944 174.600 -0.683 0.000 1.326 131 S CA -0.475 56.977 58.200 -1.246 0.000 1.024 131 S CB 1.276 63.825 63.200 -1.085 0.000 0.921 131 S HN 0.260 nan 8.310 nan 0.000 0.527 132 T N 0.564 114.706 114.554 -0.687 0.000 2.828 132 T HA 0.405 4.753 4.350 -0.002 0.000 0.290 132 T C -0.413 174.209 174.700 -0.130 0.000 1.019 132 T CA -0.898 61.080 62.100 -0.203 0.000 1.031 132 T CB 0.059 68.927 68.868 0.001 0.000 1.001 132 T HN 0.692 nan 8.240 nan 0.000 0.531 133 N N 0.390 119.057 118.700 -0.055 0.000 2.296 133 N HA 0.494 5.232 4.740 -0.002 0.000 0.294 133 N C -0.615 174.890 175.510 -0.009 0.000 1.033 133 N CA -0.573 52.463 53.050 -0.023 0.000 0.839 133 N CB 2.114 40.567 38.487 -0.057 0.000 1.395 133 N HN 0.992 nan 8.380 nan 0.000 0.479 134 A N 0.435 123.263 122.820 0.013 0.000 2.511 134 A HA 0.460 4.779 4.320 -0.002 0.000 0.242 134 A C 1.337 178.920 177.584 -0.000 0.000 1.069 134 A CA 0.993 53.039 52.037 0.015 0.000 0.763 134 A CB -0.433 18.583 19.000 0.027 0.000 1.001 134 A HN 1.009 nan 8.150 nan 0.000 0.498 135 G N 0.532 109.332 108.800 -0.001 0.000 2.179 135 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.260 135 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.260 135 G C 0.425 175.313 174.900 -0.018 0.000 0.977 135 G CA 1.069 46.164 45.100 -0.007 0.000 0.641 135 G HN 2.029 nan 8.290 nan 0.000 0.533 136 T N -1.877 112.662 114.554 -0.024 0.000 2.821 136 T HA 0.583 4.931 4.350 -0.002 0.000 0.306 136 T C 1.380 176.064 174.700 -0.025 0.000 1.313 136 T CA 1.140 63.220 62.100 -0.033 0.000 1.012 136 T CB 1.066 69.897 68.868 -0.061 0.000 1.298 136 T HN 0.819 nan 8.240 nan 0.000 0.502 137 T N -0.572 113.970 114.554 -0.020 0.000 3.081 137 T HA 0.181 4.529 4.350 -0.002 0.000 0.255 137 T C 1.073 175.765 174.700 -0.014 0.000 1.113 137 T CA 0.036 62.129 62.100 -0.012 0.000 1.082 137 T CB -0.773 68.093 68.868 -0.003 0.000 0.939 137 T HN 0.570 nan 8.240 nan 0.000 0.506 138 c N 2.833 121.418 118.600 -0.025 0.000 2.653 138 c HA 0.435 5.004 4.570 -0.002 0.000 0.421 138 c C 0.552 174.637 174.090 -0.009 0.000 1.334 138 c CA -1.038 55.284 56.329 -0.012 0.000 1.885 138 c CB -0.960 41.518 42.510 -0.053 0.000 2.645 138 c HN 0.469 nan 8.230 nan 0.000 0.601 139 I N 2.992 123.601 120.570 0.064 0.000 2.412 139 I HA 0.654 4.822 4.170 -0.002 0.000 0.296 139 I C 0.634 176.871 176.117 0.200 0.000 0.987 139 I CA 0.743 62.081 61.300 0.064 0.000 1.180 139 I CB 0.527 38.508 38.000 -0.033 0.000 1.340 139 I HN 1.033 nan 8.210 nan 0.000 0.455 140 G N 4.366 113.233 108.800 0.112 0.000 2.675 140 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.686 140 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.686 140 G C -0.704 174.324 174.900 0.213 0.000 1.215 140 G CA -0.956 44.254 45.100 0.185 0.000 0.777 140 G HN 0.638 nan 8.290 nan 0.000 0.638 141 T N 1.175 115.834 114.554 0.175 0.000 2.887 141 T HA 0.523 4.872 4.350 -0.002 0.000 0.288 141 T C -0.506 174.266 174.700 0.119 0.000 1.021 141 T CA -0.398 61.807 62.100 0.175 0.000 1.000 141 T CB 1.849 70.742 68.868 0.043 0.000 1.034 141 T HN 0.732 nan 8.240 nan 0.000 0.467 142 D N 3.563 124.033 120.400 0.117 0.000 2.338 142 D HA 0.142 4.781 4.640 -0.002 0.000 0.255 142 D C -1.136 175.302 176.300 0.231 0.000 1.237 142 D CA -2.130 51.979 54.000 0.182 0.000 0.883 142 D CB 1.348 42.247 40.800 0.165 0.000 1.087 142 D HN 0.107 nan 8.370 nan 0.000 0.485 143 P HA -0.135 nan 4.420 nan 0.000 0.218 143 P C 0.708 178.349 177.300 0.567 0.000 1.149 143 P CA 0.692 63.947 63.100 0.260 0.000 0.817 143 P CB 0.380 32.114 31.700 0.055 0.000 0.785 144 N N -0.389 118.681 118.700 0.617 0.000 2.362 144 N HA 0.014 4.752 4.740 -0.002 0.000 0.204 144 N C 0.881 176.633 175.510 0.404 0.000 1.166 144 N CA 0.095 53.480 53.050 0.557 0.000 0.831 144 N CB -0.258 38.456 38.487 0.379 0.000 1.008 144 N HN -0.115 nan 8.380 nan 0.000 0.472 145 R N -0.888 119.825 120.500 0.354 0.000 2.535 145 R HA 0.229 4.567 4.340 -0.002 0.000 0.323 145 R C 0.379 176.853 176.300 0.291 0.000 0.979 145 R CA -0.061 56.181 56.100 0.237 0.000 1.120 145 R CB -0.288 30.075 30.300 0.103 0.000 1.306 145 R HN 0.260 nan 8.270 nan 0.000 0.540 146 N N 0.006 118.911 118.700 0.342 0.000 2.203 146 N HA 0.114 4.853 4.740 -0.002 0.000 0.207 146 N C -0.699 174.787 175.510 -0.041 0.000 1.130 146 N CA -0.030 53.129 53.050 0.183 0.000 0.861 146 N CB 0.457 38.929 38.487 -0.025 0.000 1.005 146 N HN -0.110 nan 8.380 nan 0.000 0.507 147 F N 0.670 120.686 119.950 0.111 0.000 2.403 147 F HA 0.220 4.745 4.527 -0.002 0.000 0.326 147 F C 1.085 176.901 175.800 0.027 0.000 1.081 147 F CA -0.825 57.128 58.000 -0.078 0.000 1.041 147 F CB 0.770 39.720 39.000 -0.082 0.000 1.234 147 F HN -0.153 nan 8.300 nan 0.000 0.503 148 D N 2.301 122.739 120.400 0.063 0.000 2.767 148 D HA 0.271 4.909 4.640 -0.002 0.000 0.231 148 D C -0.744 175.742 176.300 0.309 0.000 1.105 148 D CA 0.306 54.401 54.000 0.157 0.000 1.024 148 D CB -0.213 40.659 40.800 0.120 0.000 1.123 148 D HN 0.498 nan 8.370 nan 0.000 0.470 149 A N 0.342 123.305 122.820 0.238 0.000 2.646 149 A HA 0.549 4.867 4.320 -0.002 0.000 0.312 149 A C 1.028 178.373 177.584 -0.400 0.000 1.245 149 A CA -0.237 51.791 52.037 -0.015 0.000 0.755 149 A CB 0.648 19.810 19.000 0.270 0.000 1.132 149 A HN 0.256 nan 8.150 nan 0.000 0.458 150 G N 0.950 109.413 108.800 -0.561 0.000 2.356 150 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.296 150 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.296 150 G C 0.231 175.088 174.900 -0.072 0.000 1.022 150 G CA 0.544 45.409 45.100 -0.393 0.000 0.961 150 G HN 1.635 nan 8.290 nan 0.000 0.510 151 W N -0.885 120.341 121.300 -0.124 0.000 2.476 151 W HA 0.274 4.933 4.660 -0.003 0.000 0.338 151 W C 1.297 177.789 176.519 -0.045 0.000 1.328 151 W CA 0.684 57.993 57.345 -0.060 0.000 1.300 151 W CB -0.204 29.222 29.460 -0.057 0.000 1.252 151 W HN 0.990 nan 8.180 nan 0.000 0.568 152 c N 4.734 122.852 118.600 -0.803 0.000 4.326 152 c HA -0.316 4.252 4.570 -0.002 0.000 0.284 152 c C 2.144 175.971 174.090 -0.439 0.000 1.419 152 c CA 2.134 57.935 56.329 -0.880 0.000 1.920 152 c CB -2.522 38.987 42.510 -1.668 0.000 1.306 152 c HN 0.942 nan 8.230 nan 0.000 0.786 153 T N -3.997 110.411 114.554 -0.244 0.000 3.067 153 T HA 0.318 4.666 4.350 -0.002 0.000 0.257 153 T C 0.574 175.220 174.700 -0.090 0.000 1.105 153 T CA 1.453 63.475 62.100 -0.131 0.000 1.104 153 T CB 0.384 69.217 68.868 -0.060 0.000 0.925 153 T HN 0.937 nan 8.240 nan 0.000 0.498 154 T N -1.076 113.426 114.554 -0.088 0.000 2.886 154 T HA 0.477 4.826 4.350 -0.002 0.000 0.330 154 T C 0.454 175.116 174.700 -0.063 0.000 1.488 154 T CA 0.334 62.397 62.100 -0.062 0.000 1.054 154 T CB 0.910 69.758 68.868 -0.034 0.000 1.348 154 T HN 0.836 nan 8.240 nan 0.000 0.489 155 G N 1.089 109.847 108.800 -0.070 0.000 2.203 155 G HA2 0.162 4.120 3.960 -0.002 0.000 0.263 155 G HA3 0.162 4.120 3.960 -0.002 0.000 0.263 155 G C 0.222 175.067 174.900 -0.092 0.000 1.012 155 G CA 0.559 45.608 45.100 -0.085 0.000 0.749 155 G HN 1.412 nan 8.290 nan 0.000 0.512 156 A N -1.445 121.315 122.820 -0.101 0.000 2.527 156 A HA 0.932 5.250 4.320 -0.002 0.000 0.293 156 A C -0.086 177.441 177.584 -0.096 0.000 1.117 156 A CA 0.507 52.480 52.037 -0.106 0.000 0.723 156 A CB 1.676 20.576 19.000 -0.166 0.000 1.313 156 A HN 1.559 nan 8.150 nan 0.000 0.411 157 S N -0.838 114.833 115.700 -0.048 0.000 2.537 157 S HA 0.538 5.007 4.470 -0.002 0.000 0.301 157 S C 0.898 175.548 174.600 0.082 0.000 1.092 157 S CA 0.323 58.524 58.200 0.002 0.000 1.048 157 S CB 1.116 64.333 63.200 0.028 0.000 1.053 157 S HN 1.431 nan 8.310 nan 0.000 0.501 158 T N -0.015 114.581 114.554 0.070 0.000 3.144 158 T HA 0.206 4.554 4.350 -0.002 0.000 0.249 158 T C 0.014 174.842 174.700 0.213 0.000 1.089 158 T CA -0.210 61.992 62.100 0.171 0.000 0.989 158 T CB -0.188 68.710 68.868 0.050 0.000 0.992 158 T HN 0.467 nan 8.240 nan 0.000 0.540 159 D N 2.484 122.929 120.400 0.075 0.000 2.329 159 D HA 0.269 4.908 4.640 -0.002 0.000 0.232 159 D C -1.617 174.387 176.300 -0.494 0.000 1.088 159 D CA -2.509 51.396 54.000 -0.159 0.000 0.835 159 D CB 2.373 43.117 40.800 -0.093 0.000 1.078 159 D HN -0.029 nan 8.370 nan 0.000 0.495 160 P HA -0.075 nan 4.420 nan 0.000 0.223 160 P C 1.078 178.130 177.300 -0.413 0.000 1.144 160 P CA 0.522 62.928 63.100 -1.157 0.000 0.783 160 P CB 0.140 31.340 31.700 -0.833 0.000 0.771 161 c N -0.751 117.695 118.600 -0.256 0.000 2.562 161 c HA 0.144 4.712 4.570 -0.002 0.000 0.266 161 c C 0.825 174.861 174.090 -0.090 0.000 1.382 161 c CA -0.046 56.211 56.329 -0.120 0.000 1.742 161 c CB -1.420 41.039 42.510 -0.085 0.000 1.812 161 c HN 0.203 nan 8.230 nan 0.000 0.559 162 D N 0.548 120.892 120.400 -0.095 0.000 2.229 162 D HA 0.146 4.785 4.640 -0.002 0.000 0.249 162 D C 0.967 177.231 176.300 -0.059 0.000 1.027 162 D CA -0.353 53.610 54.000 -0.061 0.000 0.923 162 D CB 0.572 41.350 40.800 -0.036 0.000 1.174 162 D HN 0.094 nan 8.370 nan 0.000 0.443 163 E N -0.194 119.948 120.200 -0.098 0.000 2.274 163 E HA -0.072 4.277 4.350 -0.002 0.000 0.194 163 E C 0.940 177.486 176.600 -0.089 0.000 0.996 163 E CA 0.905 57.213 56.400 -0.152 0.000 0.840 163 E CB 0.023 29.615 29.700 -0.180 0.000 0.772 163 E HN 0.516 nan 8.360 nan 0.000 0.491 164 T N -1.970 112.563 114.554 -0.035 0.000 3.248 164 T HA 0.051 4.399 4.350 -0.002 0.000 0.271 164 T C 0.248 174.984 174.700 0.060 0.000 1.005 164 T CA -0.689 61.410 62.100 -0.002 0.000 0.902 164 T CB -0.679 68.162 68.868 -0.046 0.000 1.102 164 T HN -0.079 nan 8.240 nan 0.000 0.548 165 Y N 2.464 122.736 120.300 -0.047 0.000 2.805 165 Y HA 0.163 4.712 4.550 -0.002 0.000 0.331 165 Y C 1.558 177.468 175.900 0.017 0.000 1.241 165 Y CA -1.491 56.593 58.100 -0.027 0.000 1.546 165 Y CB 0.193 38.642 38.460 -0.018 0.000 1.248 165 Y HN 0.565 nan 8.280 nan 0.000 0.559 166 c N 4.207 122.562 118.600 -0.408 0.000 2.618 166 c HA 0.652 5.220 4.570 -0.002 0.000 0.264 166 c C 1.086 174.996 174.090 -0.301 0.000 1.334 166 c CA 0.039 56.178 56.329 -0.316 0.000 1.731 166 c CB -1.546 40.683 42.510 -0.467 0.000 1.852 166 c HN 1.419 nan 8.230 nan 0.000 0.566 167 G N 0.956 109.037 108.800 -1.199 0.000 2.712 167 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.683 167 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.683 167 G C 0.480 175.274 174.900 -0.176 0.000 1.320 167 G CA 0.291 44.946 45.100 -0.741 0.000 0.847 167 G HN 1.192 nan 8.290 nan 0.000 0.553 168 S N -0.636 115.087 115.700 0.038 0.000 2.461 168 S HA 0.575 5.044 4.470 -0.002 0.000 0.228 168 S C 1.106 175.736 174.600 0.051 0.000 1.005 168 S CA 1.793 60.082 58.200 0.148 0.000 0.942 168 S CB 0.106 63.364 63.200 0.096 0.000 0.776 168 S HN 2.527 nan 8.310 nan 0.000 0.514 169 A N 0.017 122.719 122.820 -0.198 0.000 2.567 169 A HA 0.732 5.051 4.320 -0.002 0.000 0.291 169 A C -0.554 176.415 177.584 -1.025 0.000 1.048 169 A CA -0.565 50.968 52.037 -0.840 0.000 0.661 169 A CB -0.005 18.690 19.000 -0.509 0.000 1.288 169 A HN 1.067 nan 8.150 nan 0.000 0.424 170 A N 0.437 122.294 122.820 -1.606 0.000 2.546 170 A HA 0.472 4.791 4.320 -0.002 0.000 0.243 170 A C 0.709 177.924 177.584 -0.614 0.000 1.063 170 A CA 1.271 52.668 52.037 -1.067 0.000 0.757 170 A CB -0.781 17.713 19.000 -0.843 0.000 0.991 170 A HN 1.524 nan 8.150 nan 0.000 0.503 171 E N 0.799 120.674 120.200 -0.543 0.000 2.791 171 E HA -0.259 4.089 4.350 -0.002 0.000 0.271 171 E C 1.216 177.617 176.600 -0.332 0.000 1.044 171 E CA 0.745 56.854 56.400 -0.486 0.000 0.814 171 E CB -2.004 27.417 29.700 -0.464 0.000 1.400 171 E HN 1.075 nan 8.360 nan 0.000 0.423 172 S N -0.543 114.979 115.700 -0.296 0.000 2.447 172 S HA -0.117 4.352 4.470 -0.002 0.000 0.233 172 S C 0.813 175.333 174.600 -0.133 0.000 1.006 172 S CA 0.611 58.696 58.200 -0.191 0.000 0.957 172 S CB 0.221 63.326 63.200 -0.158 0.000 0.773 172 S HN 0.188 nan 8.310 nan 0.000 0.507 173 E N 1.614 121.719 120.200 -0.159 0.000 2.283 173 E HA 0.288 4.637 4.350 -0.002 0.000 0.278 173 E C 0.538 177.074 176.600 -0.107 0.000 1.027 173 E CA -0.265 56.070 56.400 -0.108 0.000 0.843 173 E CB 0.959 30.588 29.700 -0.118 0.000 1.062 173 E HN 0.358 nan 8.360 nan 0.000 0.401 174 K N 1.772 122.154 120.400 -0.030 0.000 2.103 174 K HA -0.206 4.112 4.320 -0.002 0.000 0.207 174 K C 1.418 177.976 176.600 -0.071 0.000 1.048 174 K CA 1.493 57.760 56.287 -0.033 0.000 0.930 174 K CB 0.147 32.659 32.500 0.020 0.000 0.716 174 K HN 0.334 nan 8.250 nan 0.000 0.444 175 E N -0.260 119.891 120.200 -0.082 0.000 2.072 175 E HA -0.130 4.218 4.350 -0.002 0.000 0.191 175 E C 2.112 178.628 176.600 -0.140 0.000 0.985 175 E CA 1.848 58.185 56.400 -0.106 0.000 0.801 175 E CB -0.319 29.306 29.700 -0.124 0.000 0.750 175 E HN 0.439 nan 8.360 nan 0.000 0.452 176 T N -0.824 113.594 114.554 -0.226 0.000 2.857 176 T HA -0.083 4.265 4.350 -0.002 0.000 0.266 176 T C 1.869 176.321 174.700 -0.413 0.000 1.048 176 T CA 1.135 63.003 62.100 -0.387 0.000 1.139 176 T CB -0.111 68.317 68.868 -0.734 0.000 0.874 176 T HN 0.032 nan 8.240 nan 0.000 0.455 177 K N 1.609 121.820 120.400 -0.314 0.000 2.063 177 K HA -0.005 4.314 4.320 -0.002 0.000 0.208 177 K C 2.598 179.129 176.600 -0.116 0.000 1.048 177 K CA 1.268 57.414 56.287 -0.234 0.000 0.928 177 K CB -0.649 31.749 32.500 -0.169 0.000 0.713 177 K HN 0.397 nan 8.250 nan 0.000 0.442 178 A N 1.547 124.328 122.820 -0.065 0.000 1.902 178 A HA -0.155 4.163 4.320 -0.002 0.000 0.217 178 A C 2.149 179.790 177.584 0.095 0.000 1.181 178 A CA 1.473 53.520 52.037 0.016 0.000 0.623 178 A CB -0.641 18.363 19.000 0.005 0.000 0.818 178 A HN 0.466 nan 8.150 nan 0.000 0.443 179 L N -0.824 120.453 121.223 0.091 0.000 2.027 179 L HA -0.084 4.255 4.340 -0.002 0.000 0.206 179 L C 2.772 179.762 176.870 0.199 0.000 1.074 179 L CA 1.535 56.502 54.840 0.211 0.000 0.745 179 L CB -0.354 41.882 42.059 0.295 0.000 0.898 179 L HN 0.365 nan 8.230 nan 0.000 0.433 180 A N -0.520 122.324 122.820 0.039 0.000 1.902 180 A HA -0.236 4.082 4.320 -0.002 0.000 0.217 180 A C 1.889 179.569 177.584 0.160 0.000 1.181 180 A CA 1.887 53.880 52.037 -0.072 0.000 0.623 180 A CB -0.703 17.979 19.000 -0.531 0.000 0.818 180 A HN 0.501 nan 8.150 nan 0.000 0.443 181 D N -1.131 119.326 120.400 0.094 0.000 2.117 181 D HA -0.136 4.502 4.640 -0.002 0.000 0.197 181 D C 1.596 177.985 176.300 0.148 0.000 0.987 181 D CA 1.255 55.320 54.000 0.108 0.000 0.829 181 D CB -0.391 40.452 40.800 0.072 0.000 0.961 181 D HN 0.482 nan 8.370 nan 0.000 0.460 182 F N 1.028 121.028 119.950 0.083 0.000 2.146 182 F HA -0.071 4.455 4.527 -0.003 0.000 0.298 182 F C 2.164 178.027 175.800 0.105 0.000 1.096 182 F CA 1.064 59.121 58.000 0.094 0.000 1.275 182 F CB -0.125 38.956 39.000 0.135 0.000 1.008 182 F HN -0.121 nan 8.300 nan 0.000 0.480 183 I N 0.032 120.735 120.570 0.223 0.000 2.252 183 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 183 I C 2.478 178.625 176.117 0.050 0.000 1.102 183 I CA 1.149 62.521 61.300 0.121 0.000 1.385 183 I CB -0.497 37.615 38.000 0.187 0.000 1.064 183 I HN 0.079 nan 8.210 nan 0.000 0.414 184 R N 0.701 121.287 120.500 0.143 0.000 2.120 184 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 184 R C 1.752 178.041 176.300 -0.018 0.000 1.123 184 R CA 1.225 57.371 56.100 0.076 0.000 0.975 184 R CB -0.326 30.065 30.300 0.152 0.000 0.866 184 R HN 0.390 nan 8.270 nan 0.000 0.446 185 N N 0.418 119.073 118.700 -0.075 0.000 2.494 185 N HA -0.030 4.709 4.740 -0.002 0.000 0.182 185 N C -0.338 175.068 175.510 -0.173 0.000 1.076 185 N CA 0.659 53.634 53.050 -0.124 0.000 0.908 185 N CB 0.157 38.552 38.487 -0.153 0.000 0.967 185 N HN 0.157 nan 8.380 nan 0.000 0.449 186 N N 0.069 118.650 118.700 -0.199 0.000 2.623 186 N HA 0.025 4.763 4.740 -0.002 0.000 0.256 186 N C 0.299 175.801 175.510 -0.012 0.000 1.045 186 N CA 0.092 53.063 53.050 -0.133 0.000 0.863 186 N CB 1.622 39.957 38.487 -0.254 0.000 1.182 186 N HN -0.001 nan 8.380 nan 0.000 0.523 187 S N 0.893 116.590 115.700 -0.005 0.000 2.429 187 S HA -0.365 4.104 4.470 -0.002 0.000 0.279 187 S C 1.491 176.105 174.600 0.024 0.000 1.375 187 S CA 2.384 60.585 58.200 0.002 0.000 1.469 187 S CB -1.253 61.947 63.200 0.001 0.000 1.926 187 S HN 0.644 nan 8.310 nan 0.000 0.772 188 S N 0.785 116.517 115.700 0.053 0.000 2.499 188 S HA 0.455 4.923 4.470 -0.002 0.000 0.225 188 S C 0.625 175.266 174.600 0.067 0.000 1.050 188 S CA 0.038 58.281 58.200 0.071 0.000 0.928 188 S CB -0.342 62.936 63.200 0.130 0.000 0.803 188 S HN 0.639 nan 8.310 nan 0.000 0.506 189 I N 2.973 123.607 120.570 0.107 0.000 2.436 189 I HA 0.211 4.380 4.170 -0.002 0.000 0.289 189 I C 0.890 177.067 176.117 0.099 0.000 1.083 189 I CA -0.378 60.999 61.300 0.129 0.000 1.372 189 I CB 0.948 39.084 38.000 0.226 0.000 1.408 189 I HN 0.098 nan 8.210 nan 0.000 0.516 190 K N 5.044 125.505 120.400 0.101 0.000 2.367 190 K HA 0.413 4.732 4.320 -0.002 0.000 0.195 190 K C 0.148 176.894 176.600 0.244 0.000 1.060 190 K CA 0.207 56.578 56.287 0.140 0.000 1.022 190 K CB 0.883 33.449 32.500 0.110 0.000 0.894 190 K HN 0.640 nan 8.250 nan 0.000 0.540 191 A N 0.561 123.526 122.820 0.242 0.000 2.549 191 A HA 0.585 4.903 4.320 -0.002 0.000 0.297 191 A C -2.043 175.771 177.584 0.383 0.000 1.061 191 A CA -0.655 51.578 52.037 0.327 0.000 0.690 191 A CB 1.203 20.389 19.000 0.311 0.000 1.287 191 A HN 0.137 nan 8.150 nan 0.000 0.402 192 Y N 1.920 122.382 120.300 0.270 0.000 2.331 192 Y HA 0.715 5.264 4.550 -0.002 0.000 0.334 192 Y C -1.506 174.603 175.900 0.348 0.000 0.960 192 Y CA -0.941 57.351 58.100 0.321 0.000 1.130 192 Y CB 1.374 39.966 38.460 0.220 0.000 1.164 192 Y HN 0.592 nan 8.280 nan 0.000 0.458 193 L N 6.276 127.356 121.223 -0.239 0.000 2.376 193 L HA 0.526 4.864 4.340 -0.002 0.000 0.275 193 L C -0.449 176.230 176.870 -0.319 0.000 0.987 193 L CA -0.801 53.980 54.840 -0.099 0.000 0.828 193 L CB 2.164 44.236 42.059 0.022 0.000 1.249 193 L HN 0.632 nan 8.230 nan 0.000 0.409 194 T N 4.311 118.776 114.554 -0.148 0.000 2.809 194 T HA 0.592 4.940 4.350 -0.002 0.000 0.284 194 T C -0.537 174.277 174.700 0.191 0.000 0.992 194 T CA -0.454 61.616 62.100 -0.049 0.000 0.957 194 T CB 0.640 69.474 68.868 -0.057 0.000 0.942 194 T HN 0.242 nan 8.240 nan 0.000 0.439 195 I N 6.221 126.865 120.570 0.124 0.000 2.336 195 I HA 0.446 4.615 4.170 -0.002 0.000 0.292 195 I C 0.635 176.822 176.117 0.116 0.000 0.991 195 I CA -0.500 60.897 61.300 0.162 0.000 1.227 195 I CB 0.779 38.838 38.000 0.098 0.000 1.366 195 I HN 0.705 nan 8.210 nan 0.000 0.466 196 H N 3.263 122.445 119.070 0.185 0.000 2.908 196 H HA 0.683 5.238 4.556 -0.002 0.000 0.350 196 H C -0.443 175.044 175.328 0.265 0.000 1.217 196 H CA -0.606 55.583 56.048 0.235 0.000 1.168 196 H CB 2.645 32.537 29.762 0.217 0.000 1.891 196 H HN 0.626 nan 8.280 nan 0.000 0.566 197 S N 0.007 115.990 115.700 0.472 0.000 2.607 197 S HA 0.538 5.006 4.470 -0.002 0.000 0.273 197 S C -1.432 173.445 174.600 0.461 0.000 1.148 197 S CA -0.860 57.590 58.200 0.417 0.000 0.833 197 S CB 1.911 65.376 63.200 0.441 0.000 1.130 197 S HN 0.615 nan 8.310 nan 0.000 0.470 198 Y N -1.456 118.928 120.300 0.139 0.000 2.650 198 Y HA 0.927 5.475 4.550 -0.003 0.000 0.331 198 Y C 0.720 176.581 175.900 -0.065 0.000 1.082 198 Y CA -0.864 57.237 58.100 0.003 0.000 1.171 198 Y CB 1.353 39.745 38.460 -0.113 0.000 1.326 198 Y HN 0.742 nan 8.280 nan 0.000 0.513 199 S N -1.598 114.093 115.700 -0.015 0.000 4.575 199 S HA -0.109 4.360 4.470 -0.002 0.000 0.051 199 S C -0.632 173.820 174.600 -0.246 0.000 0.854 199 S CA 0.063 58.179 58.200 -0.140 0.000 1.004 199 S CB -0.852 62.196 63.200 -0.252 0.000 0.457 199 S HN 0.791 nan 8.310 nan 0.000 0.794 200 Q N 0.307 119.860 119.800 -0.412 0.000 2.455 200 Q HA -0.137 4.202 4.340 -0.002 0.000 0.343 200 Q C -0.723 174.665 176.000 -1.020 0.000 1.458 200 Q CA 1.082 56.217 55.803 -1.112 0.000 0.923 200 Q CB -1.182 27.105 28.738 -0.753 0.000 1.149 200 Q HN 0.621 nan 8.270 nan 0.000 0.357 201 M N 0.890 120.105 119.600 -0.642 0.000 2.531 201 M HA 0.608 5.087 4.480 -0.002 0.000 0.286 201 M C -0.688 175.592 176.300 -0.033 0.000 1.232 201 M CA -0.763 54.413 55.300 -0.207 0.000 0.877 201 M CB 2.200 34.683 32.600 -0.195 0.000 1.726 201 M HN 0.169 nan 8.290 nan 0.000 0.463 202 I N 3.503 124.055 120.570 -0.029 0.000 2.382 202 I HA 0.386 4.554 4.170 -0.002 0.000 0.286 202 I C -1.163 174.914 176.117 -0.068 0.000 1.002 202 I CA -0.831 60.317 61.300 -0.254 0.000 1.135 202 I CB 1.264 38.968 38.000 -0.494 0.000 1.288 202 I HN 0.327 nan 8.210 nan 0.000 0.448 203 L N 7.180 128.369 121.223 -0.056 0.000 2.325 203 L HA 0.533 4.872 4.340 -0.002 0.000 0.278 203 L C -0.368 176.570 176.870 0.112 0.000 1.023 203 L CA -0.755 54.037 54.840 -0.079 0.000 0.811 203 L CB 1.057 43.014 42.059 -0.170 0.000 1.249 203 L HN 0.488 nan 8.230 nan 0.000 0.431 204 Y N 0.280 120.590 120.300 0.016 0.000 2.662 204 Y HA 0.810 5.358 4.550 -0.002 0.000 0.335 204 Y C -2.738 172.998 175.900 -0.273 0.000 1.066 204 Y CA -3.418 54.592 58.100 -0.151 0.000 1.116 204 Y CB 0.034 38.369 38.460 -0.207 0.000 1.308 204 Y HN 0.363 nan 8.280 nan 0.000 0.502 205 P HA 0.091 nan 4.420 nan 0.000 0.270 205 P C -1.438 175.605 177.300 -0.427 0.000 1.223 205 P CA 0.401 63.158 63.100 -0.571 0.000 0.785 205 P CB 0.296 31.237 31.700 -1.265 0.000 0.923 206 Y N -0.528 119.608 120.300 -0.275 0.000 2.528 206 Y HA 0.326 4.874 4.550 -0.002 0.000 0.335 206 Y C 1.643 177.355 175.900 -0.313 0.000 1.093 206 Y CA 0.189 58.075 58.100 -0.356 0.000 1.134 206 Y CB 1.689 39.816 38.460 -0.555 0.000 1.253 206 Y HN 0.241 nan 8.280 nan 0.000 0.478 207 S N -0.242 115.414 115.700 -0.074 0.000 2.514 207 S HA -0.065 4.403 4.470 -0.002 0.000 0.223 207 S C 1.254 175.824 174.600 -0.050 0.000 1.046 207 S CA 0.002 58.155 58.200 -0.078 0.000 0.914 207 S CB -0.066 63.125 63.200 -0.015 0.000 0.807 207 S HN 0.769 nan 8.310 nan 0.000 0.497 208 Y N 1.182 121.499 120.300 0.028 0.000 2.546 208 Y HA 0.470 5.018 4.550 -0.003 0.000 0.287 208 Y C 0.169 176.012 175.900 -0.096 0.000 1.158 208 Y CA -0.093 57.996 58.100 -0.017 0.000 1.307 208 Y CB -0.067 38.420 38.460 0.046 0.000 1.036 208 Y HN -0.013 nan 8.280 nan 0.000 0.532 209 D N -1.923 118.281 120.400 -0.327 0.000 2.622 209 D HA 0.159 4.797 4.640 -0.002 0.000 0.255 209 D C -0.691 175.426 176.300 -0.305 0.000 1.246 209 D CA -0.974 52.858 54.000 -0.279 0.000 0.795 209 D CB 0.608 41.257 40.800 -0.251 0.000 1.369 209 D HN -0.029 nan 8.370 nan 0.000 0.425 210 Y N 0.505 120.753 120.300 -0.088 0.000 2.546 210 Y HA 0.014 4.562 4.550 -0.002 0.000 0.287 210 Y C 1.223 177.086 175.900 -0.061 0.000 1.158 210 Y CA 0.117 58.179 58.100 -0.063 0.000 1.307 210 Y CB 0.236 38.672 38.460 -0.040 0.000 1.036 210 Y HN 0.129 nan 8.280 nan 0.000 0.532 211 K N 0.999 121.407 120.400 0.013 0.000 2.336 211 K HA 0.184 4.503 4.320 -0.002 0.000 0.262 211 K C -0.738 175.913 176.600 0.084 0.000 0.992 211 K CA 0.001 56.283 56.287 -0.007 0.000 0.927 211 K CB 0.638 33.057 32.500 -0.136 0.000 0.956 211 K HN 0.120 nan 8.250 nan 0.000 0.495 212 L N 2.034 123.328 121.223 0.119 0.000 2.331 212 L HA 0.443 4.782 4.340 -0.002 0.000 0.275 212 L C -2.000 174.985 176.870 0.191 0.000 1.022 212 L CA -2.754 52.179 54.840 0.156 0.000 0.812 212 L CB 1.641 43.760 42.059 0.101 0.000 1.257 212 L HN 0.705 nan 8.230 nan 0.000 0.435 213 P HA 0.035 nan 4.420 nan 0.000 0.271 213 P C -0.175 177.163 177.300 0.065 0.000 1.218 213 P CA -0.330 62.755 63.100 -0.026 0.000 0.780 213 P CB 0.772 32.087 31.700 -0.642 0.000 0.901 214 E N 2.293 122.585 120.200 0.152 0.000 2.160 214 E HA -0.262 4.086 4.350 -0.002 0.000 0.195 214 E C 0.819 177.450 176.600 0.051 0.000 0.991 214 E CA 1.866 58.325 56.400 0.098 0.000 0.810 214 E CB -1.244 28.516 29.700 0.099 0.000 0.742 214 E HN 0.670 nan 8.360 nan 0.000 0.466 215 N N -0.071 118.653 118.700 0.040 0.000 2.378 215 N HA 0.045 4.784 4.740 -0.002 0.000 0.243 215 N C 0.876 176.333 175.510 -0.088 0.000 1.137 215 N CA 0.110 53.150 53.050 -0.017 0.000 0.862 215 N CB 0.060 38.523 38.487 -0.041 0.000 1.116 215 N HN 0.088 nan 8.380 nan 0.000 0.499 216 N N 1.515 120.172 118.700 -0.072 0.000 2.104 216 N HA -0.233 4.505 4.740 -0.002 0.000 0.190 216 N C 1.798 177.240 175.510 -0.114 0.000 1.024 216 N CA 1.738 54.726 53.050 -0.103 0.000 0.853 216 N CB -0.137 38.364 38.487 0.022 0.000 1.008 216 N HN 0.469 nan 8.380 nan 0.000 0.424 217 A N 0.320 123.116 122.820 -0.040 0.000 1.902 217 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 217 A C 2.154 179.712 177.584 -0.044 0.000 1.181 217 A CA 1.665 53.693 52.037 -0.015 0.000 0.623 217 A CB -0.873 18.137 19.000 0.017 0.000 0.818 217 A HN 0.615 nan 8.150 nan 0.000 0.443 218 E N -0.087 120.086 120.200 -0.045 0.000 2.077 218 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 218 E C 1.923 178.452 176.600 -0.118 0.000 0.989 218 E CA 1.159 57.542 56.400 -0.028 0.000 0.800 218 E CB -0.210 29.518 29.700 0.048 0.000 0.746 218 E HN 0.628 nan 8.360 nan 0.000 0.452 219 L N 1.088 122.165 121.223 -0.243 0.000 2.093 219 L HA -0.161 4.177 4.340 -0.002 0.000 0.208 219 L C 2.696 179.308 176.870 -0.431 0.000 1.085 219 L CA 0.932 55.533 54.840 -0.398 0.000 0.755 219 L CB -0.617 40.896 42.059 -0.909 0.000 0.904 219 L HN 0.298 nan 8.230 nan 0.000 0.435 220 N N 0.381 118.858 118.700 -0.371 0.000 2.142 220 N HA -0.186 4.552 4.740 -0.002 0.000 0.186 220 N C 1.537 177.014 175.510 -0.056 0.000 1.023 220 N CA 1.209 54.261 53.050 0.002 0.000 0.852 220 N CB 0.032 38.619 38.487 0.167 0.000 0.998 220 N HN 0.347 nan 8.380 nan 0.000 0.424 221 N N 1.417 120.062 118.700 -0.091 0.000 2.188 221 N HA -0.099 4.639 4.740 -0.002 0.000 0.184 221 N C 1.843 177.227 175.510 -0.210 0.000 1.018 221 N CA 0.300 53.284 53.050 -0.111 0.000 0.858 221 N CB -0.405 38.051 38.487 -0.052 0.000 0.989 221 N HN 0.326 nan 8.380 nan 0.000 0.426 222 L N 0.618 121.689 121.223 -0.254 0.000 2.027 222 L HA -0.083 4.256 4.340 -0.002 0.000 0.206 222 L C 2.118 178.770 176.870 -0.363 0.000 1.074 222 L CA 1.132 55.775 54.840 -0.328 0.000 0.745 222 L CB -0.360 41.505 42.059 -0.324 0.000 0.898 222 L HN 0.098 nan 8.230 nan 0.000 0.433 223 A N -0.216 122.384 122.820 -0.367 0.000 1.930 223 A HA -0.267 4.051 4.320 -0.002 0.000 0.217 223 A C 2.332 179.424 177.584 -0.819 0.000 1.175 223 A CA 1.875 53.596 52.037 -0.527 0.000 0.627 223 A CB -0.462 18.418 19.000 -0.201 0.000 0.815 223 A HN 0.403 nan 8.150 nan 0.000 0.443 224 K N -0.228 119.588 120.400 -0.974 0.000 2.063 224 K HA -0.118 4.200 4.320 -0.002 0.000 0.208 224 K C 2.088 178.353 176.600 -0.557 0.000 1.048 224 K CA 1.331 57.019 56.287 -0.998 0.000 0.928 224 K CB -0.314 31.879 32.500 -0.511 0.000 0.713 224 K HN 0.367 nan 8.250 nan 0.000 0.442 225 A N 0.807 123.330 122.820 -0.495 0.000 1.929 225 A HA 0.004 4.323 4.320 -0.002 0.000 0.216 225 A C 2.275 179.371 177.584 -0.813 0.000 1.176 225 A CA 1.521 53.207 52.037 -0.585 0.000 0.628 225 A CB -0.602 18.063 19.000 -0.557 0.000 0.816 225 A HN 0.470 nan 8.150 nan 0.000 0.444 226 A N 0.072 122.467 122.820 -0.709 0.000 1.930 226 A HA 0.006 4.324 4.320 -0.002 0.000 0.217 226 A C 2.289 179.621 177.584 -0.420 0.000 1.175 226 A CA 2.060 53.772 52.037 -0.541 0.000 0.627 226 A CB -1.137 17.642 19.000 -0.368 0.000 0.815 226 A HN 1.108 nan 8.150 nan 0.000 0.443 227 V N -1.619 118.051 119.914 -0.408 0.000 2.548 227 V HA -0.149 3.969 4.120 -0.002 0.000 0.249 227 V C 2.181 178.140 176.094 -0.224 0.000 1.055 227 V CA 2.287 64.412 62.300 -0.292 0.000 1.065 227 V CB -0.874 30.873 31.823 -0.127 0.000 0.681 227 V HN 0.558 nan 8.190 nan 0.000 0.462 228 K N 0.805 121.056 120.400 -0.249 0.000 2.026 228 K HA -0.272 4.047 4.320 -0.002 0.000 0.208 228 K C 2.273 178.761 176.600 -0.187 0.000 1.048 228 K CA 2.072 58.249 56.287 -0.183 0.000 0.929 228 K CB -0.200 32.185 32.500 -0.192 0.000 0.713 228 K HN 0.569 nan 8.250 nan 0.000 0.439 229 E N 1.142 121.184 120.200 -0.264 0.000 2.077 229 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 229 E C 1.992 178.500 176.600 -0.153 0.000 0.989 229 E CA 1.226 57.507 56.400 -0.198 0.000 0.800 229 E CB -0.316 29.245 29.700 -0.231 0.000 0.746 229 E HN 0.405 nan 8.360 nan 0.000 0.452 230 L N -0.260 120.847 121.223 -0.194 0.000 2.042 230 L HA -0.130 4.208 4.340 -0.002 0.000 0.210 230 L C 2.228 179.017 176.870 -0.135 0.000 1.076 230 L CA 1.703 56.428 54.840 -0.191 0.000 0.749 230 L CB -0.395 41.453 42.059 -0.351 0.000 0.893 230 L HN 0.283 nan 8.230 nan 0.000 0.432 231 A N -0.815 121.938 122.820 -0.111 0.000 2.067 231 A HA -0.174 4.144 4.320 -0.002 0.000 0.219 231 A C 2.267 179.820 177.584 -0.052 0.000 1.158 231 A CA 1.620 53.630 52.037 -0.045 0.000 0.661 231 A CB -1.028 17.960 19.000 -0.021 0.000 0.801 231 A HN 0.641 nan 8.150 nan 0.000 0.452 232 T N -2.377 112.127 114.554 -0.083 0.000 2.929 232 T HA -0.098 4.251 4.350 -0.002 0.000 0.271 232 T C 1.625 176.249 174.700 -0.125 0.000 1.085 232 T CA 1.461 63.512 62.100 -0.082 0.000 1.125 232 T CB -0.265 68.556 68.868 -0.077 0.000 0.874 232 T HN 0.176 nan 8.240 nan 0.000 0.494 233 L N -0.659 120.439 121.223 -0.209 0.000 2.084 233 L HA 0.296 4.635 4.340 -0.002 0.000 0.202 233 L C 1.210 177.756 176.870 -0.539 0.000 1.074 233 L CA 1.413 55.974 54.840 -0.466 0.000 0.757 233 L CB -0.211 41.444 42.059 -0.673 0.000 0.918 233 L HN 0.296 nan 8.230 nan 0.000 0.444 234 Y N -1.406 118.901 120.300 0.011 0.000 2.610 234 Y HA 0.504 5.052 4.550 -0.002 0.000 0.254 234 Y C 1.466 177.379 175.900 0.022 0.000 1.110 234 Y CA -0.279 57.831 58.100 0.018 0.000 1.238 234 Y CB 0.224 38.695 38.460 0.019 0.000 1.322 234 Y HN 0.118 nan 8.280 nan 0.000 0.547 235 G N 0.532 109.403 108.800 0.119 0.000 2.143 235 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.249 235 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.249 235 G C 0.198 175.160 174.900 0.104 0.000 0.981 235 G CA 0.331 45.484 45.100 0.088 0.000 0.665 235 G HN 0.224 nan 8.290 nan 0.000 0.528 236 T N 0.761 115.399 114.554 0.140 0.000 2.853 236 T HA 0.404 4.752 4.350 -0.002 0.000 0.298 236 T C 0.442 175.255 174.700 0.189 0.000 0.978 236 T CA 0.682 62.886 62.100 0.172 0.000 1.152 236 T CB 1.359 70.365 68.868 0.230 0.000 0.914 236 T HN 0.460 nan 8.240 nan 0.000 0.539 237 K N 3.261 123.772 120.400 0.184 0.000 2.253 237 K HA 0.349 4.668 4.320 -0.002 0.000 0.277 237 K C -1.552 175.202 176.600 0.258 0.000 1.053 237 K CA -0.444 55.949 56.287 0.176 0.000 0.892 237 K CB 0.200 32.755 32.500 0.092 0.000 1.102 237 K HN 0.413 nan 8.250 nan 0.000 0.469 238 Y N 1.483 121.795 120.300 0.020 0.000 2.420 238 Y HA 0.389 4.937 4.550 -0.002 0.000 0.334 238 Y C 0.689 176.613 175.900 0.041 0.000 1.094 238 Y CA -0.636 57.474 58.100 0.016 0.000 1.126 238 Y CB 1.821 40.279 38.460 -0.002 0.000 1.217 238 Y HN 0.733 nan 8.280 nan 0.000 0.462 239 T N -0.105 114.507 114.554 0.097 0.000 2.937 239 T HA 0.794 5.143 4.350 -0.002 0.000 0.283 239 T C -1.251 173.500 174.700 0.084 0.000 1.012 239 T CA -0.628 61.485 62.100 0.021 0.000 0.997 239 T CB 1.761 70.555 68.868 -0.123 0.000 1.136 239 T HN 0.563 nan 8.240 nan 0.000 0.551 240 Y N -2.613 117.653 120.300 -0.057 0.000 2.656 240 Y HA 0.798 5.347 4.550 -0.002 0.000 0.334 240 Y C -0.306 175.540 175.900 -0.090 0.000 1.179 240 Y CA -0.805 57.254 58.100 -0.068 0.000 1.050 240 Y CB 1.043 39.490 38.460 -0.021 0.000 1.308 240 Y HN 1.264 nan 8.280 nan 0.000 0.456 241 G N 0.141 108.905 108.800 -0.061 0.000 2.359 241 G HA2 0.387 4.346 3.960 -0.002 0.000 0.293 241 G HA3 0.387 4.346 3.960 -0.002 0.000 0.293 241 G C -3.608 170.736 174.900 -0.927 0.000 1.300 241 G CA -1.218 43.677 45.100 -0.343 0.000 0.888 241 G HN 0.491 nan 8.290 nan 0.000 0.541 242 P HA 0.236 nan 4.420 nan 0.000 0.268 242 P C 1.252 178.295 177.300 -0.429 0.000 1.205 242 P CA 0.710 63.362 63.100 -0.747 0.000 0.771 242 P CB 0.949 32.452 31.700 -0.328 0.000 0.858 243 G N 2.819 111.402 108.800 -0.361 0.000 2.476 243 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.218 243 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.218 243 G C 1.526 176.286 174.900 -0.234 0.000 1.164 243 G CA 1.006 45.936 45.100 -0.283 0.000 0.768 243 G HN 0.550 nan 8.290 nan 0.000 0.560 244 A N 0.443 123.149 122.820 -0.190 0.000 1.908 244 A HA -0.054 4.264 4.320 -0.002 0.000 0.218 244 A C 2.611 180.169 177.584 -0.043 0.000 1.181 244 A CA 2.977 54.904 52.037 -0.184 0.000 0.627 244 A CB -0.917 17.871 19.000 -0.354 0.000 0.818 244 A HN 0.631 nan 8.150 nan 0.000 0.445 245 T N -5.172 109.384 114.554 0.003 0.000 3.037 245 T HA 0.054 4.403 4.350 -0.002 0.000 0.251 245 T C 1.538 176.201 174.700 -0.061 0.000 1.079 245 T CA 1.376 63.507 62.100 0.052 0.000 1.067 245 T CB -0.110 68.792 68.868 0.057 0.000 0.948 245 T HN 0.253 nan 8.240 nan 0.000 0.496 246 T N 0.948 115.414 114.554 -0.147 0.000 3.009 246 T HA 0.415 4.764 4.350 -0.002 0.000 0.258 246 T C 1.518 176.092 174.700 -0.211 0.000 1.063 246 T CA 0.538 62.524 62.100 -0.190 0.000 1.139 246 T CB 0.070 68.790 68.868 -0.247 0.000 0.890 246 T HN 0.423 nan 8.240 nan 0.000 0.471 247 I N -0.932 119.472 120.570 -0.277 0.000 3.746 247 I HA 0.289 4.457 4.170 -0.002 0.000 0.262 247 I C -1.337 174.588 176.117 -0.320 0.000 1.153 247 I CA -0.364 60.695 61.300 -0.402 0.000 1.395 247 I CB 1.364 38.948 38.000 -0.693 0.000 1.589 247 I HN 0.244 nan 8.210 nan 0.000 0.441 248 Y N -1.191 119.058 120.300 -0.085 0.000 2.661 248 Y HA 0.522 5.071 4.550 -0.002 0.000 0.339 248 Y C -3.212 172.624 175.900 -0.107 0.000 1.186 248 Y CA -3.005 55.050 58.100 -0.074 0.000 1.137 248 Y CB -0.799 37.624 38.460 -0.062 0.000 1.354 248 Y HN -0.149 nan 8.280 nan 0.000 0.469 249 P HA 0.552 nan 4.420 nan 0.000 0.271 249 P C -0.928 176.425 177.300 0.089 0.000 1.216 249 P CA 0.489 63.565 63.100 -0.040 0.000 0.771 249 P CB 0.963 32.550 31.700 -0.188 0.000 0.864 250 A N 2.096 124.964 122.820 0.080 0.000 2.530 250 A HA 0.648 4.967 4.320 -0.002 0.000 0.297 250 A C -0.927 176.731 177.584 0.124 0.000 1.059 250 A CA -0.467 51.632 52.037 0.103 0.000 0.782 250 A CB 0.862 19.984 19.000 0.203 0.000 1.301 250 A HN 0.506 nan 8.150 nan 0.000 0.394 251 A N 0.673 123.548 122.820 0.092 0.000 2.264 251 A HA 0.808 5.127 4.320 -0.002 0.000 0.304 251 A C 1.346 179.016 177.584 0.143 0.000 1.100 251 A CA 0.294 52.410 52.037 0.132 0.000 0.839 251 A CB 0.327 19.341 19.000 0.025 0.000 1.121 251 A HN 2.873 nan 8.150 nan 0.000 0.496 252 G N -0.422 108.502 108.800 0.207 0.000 2.136 252 G HA2 0.077 4.036 3.960 -0.002 0.000 0.242 252 G HA3 0.077 4.036 3.960 -0.002 0.000 0.242 252 G C 0.683 175.805 174.900 0.370 0.000 0.989 252 G CA 0.520 45.806 45.100 0.309 0.000 0.682 252 G HN 1.794 nan 8.290 nan 0.000 0.522 253 G N -0.299 108.673 108.800 0.286 0.000 2.448 253 G HA2 0.613 4.571 3.960 -0.002 0.000 0.285 253 G HA3 0.613 4.571 3.960 -0.002 0.000 0.285 253 G C 1.167 176.085 174.900 0.030 0.000 1.176 253 G CA 0.832 46.036 45.100 0.172 0.000 0.852 253 G HN 1.200 nan 8.290 nan 0.000 0.530 254 S N 0.403 115.912 115.700 -0.317 0.000 2.406 254 S HA -0.141 4.327 4.470 -0.002 0.000 0.228 254 S C 1.736 176.211 174.600 -0.208 0.000 1.020 254 S CA 1.540 59.335 58.200 -0.675 0.000 0.965 254 S CB -0.184 62.486 63.200 -0.884 0.000 0.798 254 S HN 0.678 nan 8.310 nan 0.000 0.488 255 D N 2.207 122.619 120.400 0.021 0.000 2.097 255 D HA -0.166 4.472 4.640 -0.002 0.000 0.195 255 D C 1.208 177.560 176.300 0.086 0.000 0.989 255 D CA 1.506 55.596 54.000 0.150 0.000 0.827 255 D CB -0.921 39.967 40.800 0.146 0.000 0.966 255 D HN 0.278 nan 8.370 nan 0.000 0.456 256 D N -0.369 120.112 120.400 0.135 0.000 2.117 256 D HA -0.106 4.533 4.640 -0.002 0.000 0.198 256 D C 1.710 178.220 176.300 0.349 0.000 0.982 256 D CA 0.707 54.864 54.000 0.263 0.000 0.828 256 D CB -0.699 40.415 40.800 0.523 0.000 0.967 256 D HN 0.407 nan 8.370 nan 0.000 0.464 257 W N 2.042 123.410 121.300 0.113 0.000 2.355 257 W HA -0.126 4.532 4.660 -0.003 0.000 0.309 257 W C 2.363 178.880 176.519 -0.005 0.000 1.206 257 W CA 2.360 59.757 57.345 0.086 0.000 1.284 257 W CB -0.422 29.088 29.460 0.083 0.000 1.145 257 W HN -0.045 nan 8.180 nan 0.000 0.502 258 A N -0.534 122.179 122.820 -0.179 0.000 1.908 258 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 258 A C 1.922 179.306 177.584 -0.334 0.000 1.181 258 A CA 1.799 53.543 52.037 -0.488 0.000 0.627 258 A CB -1.689 16.975 19.000 -0.560 0.000 0.818 258 A HN 0.598 nan 8.150 nan 0.000 0.445 259 Y N 0.943 121.100 120.300 -0.239 0.000 2.165 259 Y HA -0.213 4.335 4.550 -0.002 0.000 0.286 259 Y C 1.566 177.359 175.900 -0.179 0.000 1.155 259 Y CA 2.126 60.100 58.100 -0.209 0.000 1.164 259 Y CB -0.099 38.212 38.460 -0.247 0.000 0.978 259 Y HN 0.328 nan 8.280 nan 0.000 0.513 260 D N -0.468 119.910 120.400 -0.037 0.000 2.348 260 D HA -0.113 4.526 4.640 -0.002 0.000 0.216 260 D C 1.686 177.824 176.300 -0.271 0.000 0.970 260 D CA 0.627 54.597 54.000 -0.049 0.000 0.889 260 D CB -0.057 40.831 40.800 0.147 0.000 0.912 260 D HN 0.474 nan 8.370 nan 0.000 0.524 261 Q N -0.662 118.855 119.800 -0.471 0.000 2.432 261 Q HA 0.110 4.448 4.340 -0.002 0.000 0.205 261 Q C 1.348 177.138 176.000 -0.350 0.000 0.945 261 Q CA 0.780 56.290 55.803 -0.488 0.000 0.924 261 Q CB 0.827 29.114 28.738 -0.751 0.000 1.016 261 Q HN 0.368 nan 8.270 nan 0.000 0.503 262 G N 0.701 109.270 108.800 -0.385 0.000 2.192 262 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.193 262 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.193 262 G C 0.119 174.815 174.900 -0.339 0.000 0.999 262 G CA -0.390 44.499 45.100 -0.352 0.000 0.659 262 G HN 0.274 nan 8.290 nan 0.000 0.503 263 I N 1.778 122.151 120.570 -0.328 0.000 2.329 263 I HA 0.185 4.354 4.170 -0.002 0.000 0.295 263 I C 1.505 177.461 176.117 -0.269 0.000 1.109 263 I CA -0.516 60.665 61.300 -0.198 0.000 1.297 263 I CB 1.004 38.957 38.000 -0.078 0.000 1.433 263 I HN -0.130 nan 8.210 nan 0.000 0.509 264 K N 4.742 124.945 120.400 -0.328 0.000 2.288 264 K HA -0.015 4.304 4.320 -0.002 0.000 0.201 264 K C -0.317 175.970 176.600 -0.521 0.000 1.048 264 K CA 0.944 56.927 56.287 -0.507 0.000 0.956 264 K CB -0.070 32.050 32.500 -0.634 0.000 0.746 264 K HN 0.418 nan 8.250 nan 0.000 0.461 265 Y N -0.014 120.289 120.300 0.006 0.000 2.478 265 Y HA 0.285 4.834 4.550 -0.002 0.000 0.329 265 Y C -0.040 175.798 175.900 -0.105 0.000 0.967 265 Y CA -0.728 57.327 58.100 -0.076 0.000 1.255 265 Y CB 1.540 40.066 38.460 0.111 0.000 1.103 265 Y HN -0.282 nan 8.280 nan 0.000 0.497 266 S N 4.497 120.032 115.700 -0.275 0.000 2.647 266 S HA 0.794 5.263 4.470 -0.002 0.000 0.300 266 S C -1.495 172.905 174.600 -0.334 0.000 1.129 266 S CA -0.421 57.743 58.200 -0.060 0.000 1.029 266 S CB 0.166 63.432 63.200 0.110 0.000 1.007 266 S HN 0.350 nan 8.310 nan 0.000 0.484 267 F N 1.856 121.969 119.950 0.272 0.000 2.569 267 F HA 0.426 4.951 4.527 -0.003 0.000 0.312 267 F C 0.450 176.373 175.800 0.206 0.000 1.109 267 F CA -0.620 57.504 58.000 0.206 0.000 0.919 267 F CB 2.363 41.507 39.000 0.240 0.000 1.211 267 F HN 0.294 nan 8.300 nan 0.000 0.446 268 T N 3.772 118.502 114.554 0.292 0.000 2.744 268 T HA 0.454 4.803 4.350 -0.002 0.000 0.291 268 T C -0.753 174.062 174.700 0.193 0.000 0.957 268 T CA -0.214 62.011 62.100 0.208 0.000 1.002 268 T CB 0.020 68.886 68.868 -0.002 0.000 0.919 268 T HN 0.143 nan 8.240 nan 0.000 0.468 269 F N 2.643 122.667 119.950 0.123 0.000 2.408 269 F HA 0.357 4.883 4.527 -0.002 0.000 0.344 269 F C 0.975 176.853 175.800 0.129 0.000 1.112 269 F CA -0.868 57.202 58.000 0.117 0.000 1.096 269 F CB 1.107 40.144 39.000 0.061 0.000 1.129 269 F HN 0.336 nan 8.300 nan 0.000 0.486 270 E N 5.202 125.523 120.200 0.202 0.000 2.114 270 E HA 0.333 4.681 4.350 -0.002 0.000 0.266 270 E C -0.201 176.459 176.600 0.100 0.000 0.896 270 E CA -0.259 56.218 56.400 0.128 0.000 0.750 270 E CB 1.600 31.276 29.700 -0.041 0.000 1.121 270 E HN 0.532 nan 8.360 nan 0.000 0.413 271 L N 1.478 122.824 121.223 0.205 0.000 2.682 271 L HA 0.399 4.737 4.340 -0.002 0.000 0.209 271 L C 1.289 178.242 176.870 0.138 0.000 1.195 271 L CA -0.808 54.167 54.840 0.226 0.000 0.869 271 L CB 0.200 42.392 42.059 0.222 0.000 1.599 271 L HN 0.251 nan 8.230 nan 0.000 0.518 272 R N 0.336 120.934 120.500 0.163 0.000 2.811 272 R HA 0.004 4.342 4.340 -0.002 0.000 0.265 272 R C -0.645 175.736 176.300 0.135 0.000 1.026 272 R CA -0.195 55.976 56.100 0.119 0.000 1.142 272 R CB 0.210 30.581 30.300 0.118 0.000 1.027 272 R HN 0.631 nan 8.270 nan 0.000 0.465 273 D N 0.574 121.008 120.400 0.057 0.000 2.424 273 D HA 0.124 4.763 4.640 -0.002 0.000 0.239 273 D C 0.267 176.613 176.300 0.076 0.000 1.246 273 D CA -0.250 53.771 54.000 0.035 0.000 1.129 273 D CB 0.280 41.087 40.800 0.012 0.000 1.199 273 D HN 0.125 nan 8.370 nan 0.000 0.584 274 K N -1.375 119.038 120.400 0.021 0.000 2.387 274 K HA 0.386 4.705 4.320 -0.002 0.000 0.203 274 K C 0.593 177.231 176.600 0.063 0.000 1.030 274 K CA 0.417 56.749 56.287 0.074 0.000 1.099 274 K CB 1.500 34.004 32.500 0.007 0.000 0.863 274 K HN 0.737 nan 8.250 nan 0.000 0.529 275 G N 1.531 110.224 108.800 -0.178 0.000 2.318 275 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.172 275 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.172 275 G C 1.044 175.758 174.900 -0.310 0.000 1.002 275 G CA 0.178 45.103 45.100 -0.291 0.000 0.697 275 G HN 0.238 nan 8.290 nan 0.000 0.483 276 R N -0.009 120.327 120.500 -0.272 0.000 2.080 276 R HA 0.023 4.362 4.340 -0.002 0.000 0.236 276 R C 1.927 177.903 176.300 -0.541 0.000 1.137 276 R CA 2.532 58.408 56.100 -0.373 0.000 0.943 276 R CB -0.458 29.633 30.300 -0.350 0.000 0.846 276 R HN 0.532 nan 8.270 nan 0.000 0.431 277 Y N -1.260 118.891 120.300 -0.249 0.000 2.498 277 Y HA 0.341 4.890 4.550 -0.002 0.000 0.259 277 Y C 1.539 177.198 175.900 -0.402 0.000 1.086 277 Y CA 0.201 58.155 58.100 -0.243 0.000 1.287 277 Y CB 0.666 39.031 38.460 -0.159 0.000 1.146 277 Y HN 0.409 nan 8.280 nan 0.000 0.523 278 G N 1.178 109.604 108.800 -0.625 0.000 2.591 278 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.298 278 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.298 278 G C 0.600 175.028 174.900 -0.787 0.000 1.195 278 G CA 0.722 44.966 45.100 -1.427 0.000 0.989 278 G HN 0.201 nan 8.290 nan 0.000 0.551 279 F N 0.706 120.553 119.950 -0.172 0.000 2.407 279 F HA 0.272 4.797 4.527 -0.003 0.000 0.299 279 F C 2.066 177.782 175.800 -0.141 0.000 1.097 279 F CA 0.633 58.631 58.000 -0.003 0.000 1.422 279 F CB 0.071 39.092 39.000 0.034 0.000 1.067 279 F HN 0.137 nan 8.300 nan 0.000 0.539 280 I N 1.961 122.519 120.570 -0.019 0.000 2.781 280 I HA 0.108 4.276 4.170 -0.002 0.000 0.303 280 I C -0.047 176.045 176.117 -0.042 0.000 1.161 280 I CA -0.599 60.638 61.300 -0.105 0.000 1.341 280 I CB -1.290 36.658 38.000 -0.086 0.000 1.585 280 I HN -0.069 nan 8.210 nan 0.000 0.567 281 L N 5.333 126.555 121.223 -0.002 0.000 2.462 281 L HA 0.301 4.639 4.340 -0.002 0.000 0.272 281 L C -2.083 174.811 176.870 0.041 0.000 1.166 281 L CA -0.862 53.987 54.840 0.015 0.000 0.880 281 L CB 0.091 42.229 42.059 0.132 0.000 1.142 281 L HN 0.087 nan 8.230 nan 0.000 0.473 282 P HA 0.051 nan 4.420 nan 0.000 0.268 282 P C 0.067 177.367 177.300 0.000 0.000 1.205 282 P CA -0.035 62.971 63.100 -0.157 0.000 0.771 282 P CB 0.467 31.919 31.700 -0.413 0.000 0.858 283 E N 0.900 121.113 120.200 0.021 0.000 2.267 283 E HA -0.173 4.175 4.350 -0.002 0.000 0.197 283 E C 1.570 178.096 176.600 -0.124 0.000 0.998 283 E CA 1.518 57.828 56.400 -0.149 0.000 0.830 283 E CB -0.214 29.399 29.700 -0.144 0.000 0.751 283 E HN 0.530 nan 8.360 nan 0.000 0.491 284 S N 0.364 116.007 115.700 -0.096 0.000 2.507 284 S HA -0.136 4.333 4.470 -0.002 0.000 0.235 284 S C 1.654 176.192 174.600 -0.103 0.000 0.988 284 S CA 0.698 58.844 58.200 -0.089 0.000 0.944 284 S CB 0.039 63.188 63.200 -0.086 0.000 0.762 284 S HN 0.248 nan 8.310 nan 0.000 0.526 285 Q N -0.182 119.554 119.800 -0.106 0.000 2.282 285 Q HA 0.382 4.721 4.340 -0.002 0.000 0.206 285 Q C 1.487 177.429 176.000 -0.097 0.000 0.878 285 Q CA -0.149 55.593 55.803 -0.102 0.000 0.944 285 Q CB -0.019 28.673 28.738 -0.077 0.000 1.100 285 Q HN 0.576 nan 8.270 nan 0.000 0.509 286 I N 1.396 121.902 120.570 -0.107 0.000 2.127 286 I HA -0.377 3.791 4.170 -0.002 0.000 0.241 286 I C 2.564 178.507 176.117 -0.289 0.000 1.075 286 I CA 1.822 63.044 61.300 -0.129 0.000 1.334 286 I CB -0.154 37.750 38.000 -0.161 0.000 1.040 286 I HN 0.289 nan 8.210 nan 0.000 0.405 287 Q N 1.567 121.188 119.800 -0.297 0.000 2.084 287 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 287 Q C 2.124 177.876 176.000 -0.414 0.000 0.978 287 Q CA 1.964 57.448 55.803 -0.531 0.000 0.844 287 Q CB -0.740 27.956 28.738 -0.069 0.000 0.898 287 Q HN 0.408 nan 8.270 nan 0.000 0.426 288 A N 0.602 123.273 122.820 -0.249 0.000 1.898 288 A HA -0.126 4.192 4.320 -0.002 0.000 0.216 288 A C 2.335 179.891 177.584 -0.048 0.000 1.181 288 A CA 1.745 53.648 52.037 -0.222 0.000 0.620 288 A CB -1.161 17.494 19.000 -0.575 0.000 0.819 288 A HN 0.497 nan 8.150 nan 0.000 0.442 289 T N -0.662 113.834 114.554 -0.097 0.000 2.684 289 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 289 T C 1.908 176.580 174.700 -0.047 0.000 1.036 289 T CA 1.708 63.801 62.100 -0.011 0.000 1.148 289 T CB -0.658 68.223 68.868 0.023 0.000 0.863 289 T HN 0.568 nan 8.240 nan 0.000 0.436 290 C N 0.862 120.027 119.300 -0.225 0.000 2.440 290 C HA 0.018 4.477 4.460 -0.002 0.000 0.278 290 C C 2.792 177.684 174.990 -0.163 0.000 1.295 290 C CA 0.352 59.223 59.018 -0.246 0.000 1.738 290 C CB -0.910 26.227 27.740 -1.004 0.000 1.987 290 C HN 0.611 nan 8.230 nan 0.000 0.492 291 E N 1.195 121.278 120.200 -0.196 0.000 2.051 291 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 291 E C 2.276 178.948 176.600 0.120 0.000 0.991 291 E CA 1.658 58.118 56.400 0.099 0.000 0.799 291 E CB -0.136 29.696 29.700 0.219 0.000 0.748 291 E HN 0.813 nan 8.360 nan 0.000 0.449 292 E N -0.886 119.383 120.200 0.114 0.000 2.107 292 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 292 E C 1.840 178.434 176.600 -0.010 0.000 0.982 292 E CA 1.530 57.953 56.400 0.037 0.000 0.809 292 E CB -0.312 29.444 29.700 0.094 0.000 0.756 292 E HN 0.076 nan 8.360 nan 0.000 0.459 293 T N 1.324 115.864 114.554 -0.023 0.000 2.788 293 T HA -0.108 4.241 4.350 -0.002 0.000 0.268 293 T C 1.845 176.551 174.700 0.010 0.000 1.044 293 T CA 1.441 63.452 62.100 -0.148 0.000 1.139 293 T CB -0.106 68.466 68.868 -0.494 0.000 0.867 293 T HN 0.129 nan 8.240 nan 0.000 0.454 294 M N 0.855 120.619 119.600 0.273 0.000 2.106 294 M HA -0.025 4.453 4.480 -0.002 0.000 0.259 294 M C 2.261 178.698 176.300 0.229 0.000 1.068 294 M CA 1.383 56.915 55.300 0.386 0.000 1.100 294 M CB -1.290 31.541 32.600 0.384 0.000 1.351 294 M HN 0.294 nan 8.290 nan 0.000 0.404 295 L N -0.715 120.589 121.223 0.134 0.000 2.046 295 L HA -0.179 4.159 4.340 -0.002 0.000 0.208 295 L C 2.671 179.602 176.870 0.102 0.000 1.077 295 L CA 1.230 56.127 54.840 0.096 0.000 0.747 295 L CB -0.931 41.139 42.059 0.020 0.000 0.896 295 L HN 0.270 nan 8.230 nan 0.000 0.432 296 A N 0.090 122.940 122.820 0.049 0.000 1.897 296 A HA -0.133 4.186 4.320 -0.002 0.000 0.215 296 A C 2.148 179.816 177.584 0.140 0.000 1.181 296 A CA 1.085 53.159 52.037 0.062 0.000 0.620 296 A CB -0.362 18.669 19.000 0.051 0.000 0.821 296 A HN 0.250 nan 8.150 nan 0.000 0.443 297 I N 0.050 120.673 120.570 0.088 0.000 2.252 297 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 297 I C 2.164 178.387 176.117 0.177 0.000 1.102 297 I CA 1.513 62.860 61.300 0.078 0.000 1.385 297 I CB -1.141 36.919 38.000 0.099 0.000 1.064 297 I HN 0.368 nan 8.210 nan 0.000 0.414 298 K N -0.220 120.327 120.400 0.245 0.000 2.097 298 K HA -0.209 4.110 4.320 -0.002 0.000 0.205 298 K C 2.224 178.950 176.600 0.209 0.000 1.050 298 K CA 1.199 57.671 56.287 0.308 0.000 0.938 298 K CB -0.337 32.409 32.500 0.409 0.000 0.718 298 K HN 0.213 nan 8.250 nan 0.000 0.442 299 Y N 1.474 121.826 120.300 0.086 0.000 2.145 299 Y HA -0.270 4.278 4.550 -0.002 0.000 0.286 299 Y C 2.002 177.921 175.900 0.031 0.000 1.145 299 Y CA 1.210 59.335 58.100 0.043 0.000 1.148 299 Y CB -0.157 38.295 38.460 -0.014 0.000 0.981 299 Y HN -0.251 nan 8.280 nan 0.000 0.507 300 V N -0.430 119.587 119.914 0.171 0.000 2.343 300 V HA -0.335 3.784 4.120 -0.002 0.000 0.247 300 V C 2.242 178.324 176.094 -0.020 0.000 1.051 300 V CA 2.406 64.755 62.300 0.082 0.000 1.036 300 V CB -1.108 30.786 31.823 0.118 0.000 0.654 300 V HN 0.492 nan 8.190 nan 0.000 0.451 301 T N 0.170 114.675 114.554 -0.081 0.000 2.746 301 T HA -0.213 4.135 4.350 -0.002 0.000 0.267 301 T C 1.888 176.353 174.700 -0.391 0.000 1.039 301 T CA 1.879 63.811 62.100 -0.281 0.000 1.142 301 T CB -0.448 68.120 68.868 -0.499 0.000 0.866 301 T HN 0.464 nan 8.240 nan 0.000 0.444 302 N N 0.290 118.802 118.700 -0.315 0.000 2.166 302 N HA -0.112 4.627 4.740 -0.002 0.000 0.186 302 N C 1.545 177.000 175.510 -0.091 0.000 1.019 302 N CA 1.203 54.215 53.050 -0.063 0.000 0.856 302 N CB -0.407 38.115 38.487 0.057 0.000 0.993 302 N HN 0.528 nan 8.380 nan 0.000 0.426 303 Y N 0.247 120.373 120.300 -0.289 0.000 2.163 303 Y HA -0.107 4.442 4.550 -0.002 0.000 0.288 303 Y C 2.146 177.959 175.900 -0.146 0.000 1.136 303 Y CA 1.423 59.391 58.100 -0.220 0.000 1.147 303 Y CB -0.381 37.888 38.460 -0.317 0.000 0.987 303 Y HN -0.090 nan 8.280 nan 0.000 0.509 304 V N 0.614 120.462 119.914 -0.111 0.000 2.332 304 V HA -0.337 3.782 4.120 -0.002 0.000 0.248 304 V C 2.446 178.468 176.094 -0.120 0.000 1.055 304 V CA 2.002 64.172 62.300 -0.217 0.000 1.038 304 V CB -0.767 30.948 31.823 -0.180 0.000 0.651 304 V HN 0.470 nan 8.190 nan 0.000 0.450 305 L N 0.352 121.508 121.223 -0.112 0.000 2.131 305 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 305 L C 2.346 179.175 176.870 -0.068 0.000 1.092 305 L CA 1.599 56.398 54.840 -0.068 0.000 0.759 305 L CB -0.747 41.298 42.059 -0.023 0.000 0.903 305 L HN 0.499 nan 8.230 nan 0.000 0.435 306 G N -2.655 106.082 108.800 -0.104 0.000 2.920 306 G HA2 -0.096 3.862 3.960 -0.002 0.000 0.208 306 G HA3 -0.096 3.862 3.960 -0.002 0.000 0.208 306 G C 0.779 175.444 174.900 -0.393 0.000 1.159 306 G CA -0.012 44.968 45.100 -0.200 0.000 0.784 306 G HN 0.471 nan 8.290 nan 0.000 0.535 307 H N -0.258 118.668 119.070 -0.240 0.000 2.651 307 H HA 0.316 4.871 4.556 -0.002 0.000 0.241 307 H C 0.195 175.499 175.328 -0.039 0.000 1.225 307 H CA -0.387 55.563 56.048 -0.162 0.000 0.942 307 H CB 0.445 30.067 29.762 -0.234 0.000 1.996 307 H HN 0.149 nan 8.280 nan 0.000 0.600 308 L N 0.000 121.233 121.223 0.016 0.000 2.949 308 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 308 L CA 0.000 54.858 54.840 0.030 0.000 0.813 308 L CB 0.000 42.060 42.059 0.002 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502