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 2piz_1_B 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 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.902 174.900 0.004 0.000 0.946 6 G CA 0.000 45.105 45.100 0.009 0.000 0.502 7 H N 0.920 119.947 119.070 -0.072 0.000 2.683 7 H HA 0.643 5.199 4.556 0.000 0.000 0.339 7 H C -0.682 174.561 175.328 -0.141 0.000 1.081 7 H CA 0.802 56.766 56.048 -0.139 0.000 1.432 7 H CB 1.663 31.332 29.762 -0.154 0.000 1.462 7 H HN 0.481 nan 8.280 nan 0.000 0.557 8 S N 3.804 119.036 115.700 -0.780 0.000 2.541 8 S HA 0.214 4.684 4.470 0.000 0.000 0.280 8 S C -0.180 174.011 174.600 -0.681 0.000 1.112 8 S CA -0.674 57.229 58.200 -0.496 0.000 0.925 8 S CB 0.743 63.826 63.200 -0.195 0.000 1.067 8 S HN 0.613 nan 8.310 nan 0.000 0.479 9 Y N 1.879 122.031 120.300 -0.247 0.000 2.544 9 Y HA 0.238 4.789 4.550 0.000 0.000 0.286 9 Y C 1.792 177.747 175.900 0.092 0.000 1.141 9 Y CA 0.508 58.570 58.100 -0.065 0.000 1.299 9 Y CB 0.340 38.794 38.460 -0.010 0.000 1.030 9 Y HN 0.675 nan 8.280 nan 0.000 0.543 10 E N 0.089 120.377 120.200 0.147 0.000 2.496 10 E HA 0.141 4.491 4.350 0.000 0.000 0.200 10 E C -0.210 176.337 176.600 -0.089 0.000 1.016 10 E CA 0.077 56.526 56.400 0.081 0.000 0.962 10 E CB 0.374 30.141 29.700 0.112 0.000 1.071 10 E HN 0.311 nan 8.360 nan 0.000 0.457 11 K N 0.242 120.549 120.400 -0.155 0.000 2.395 11 K HA 0.377 4.697 4.320 0.000 0.000 0.247 11 K C -1.108 175.364 176.600 -0.213 0.000 0.973 11 K CA -0.920 55.246 56.287 -0.202 0.000 0.828 11 K CB 1.517 33.964 32.500 -0.089 0.000 1.272 11 K HN -0.118 nan 8.250 nan 0.000 0.439 12 Y N 1.028 121.418 120.300 0.149 0.000 2.335 12 Y HA 0.163 4.713 4.550 0.000 0.000 0.331 12 Y C 0.416 176.452 175.900 0.226 0.000 1.094 12 Y CA -0.356 57.864 58.100 0.201 0.000 1.253 12 Y CB 0.454 39.104 38.460 0.317 0.000 1.203 12 Y HN 0.303 nan 8.280 nan 0.000 0.508 13 N N 2.943 121.788 118.700 0.242 0.000 2.362 13 N HA 0.158 4.898 4.740 0.000 0.000 0.298 13 N C -0.731 174.626 175.510 -0.255 0.000 1.048 13 N CA -0.768 52.268 53.050 -0.023 0.000 0.858 13 N CB 1.517 39.940 38.487 -0.106 0.000 1.218 13 N HN 0.680 nan 8.380 nan 0.000 0.488 14 N N 0.423 118.593 118.700 -0.884 0.000 2.347 14 N HA -0.010 4.730 4.740 0.000 0.000 0.253 14 N C 1.084 176.370 175.510 -0.374 0.000 1.274 14 N CA -0.549 51.692 53.050 -1.350 0.000 0.941 14 N CB 0.985 38.451 38.487 -1.702 0.000 1.200 14 N HN 0.673 nan 8.380 nan 0.000 0.514 15 W N 0.349 121.437 121.300 -0.353 0.000 2.358 15 W HA -0.206 4.454 4.660 0.000 0.000 0.303 15 W C 1.426 177.922 176.519 -0.038 0.000 1.208 15 W CA 1.744 59.071 57.345 -0.031 0.000 1.274 15 W CB 0.076 29.570 29.460 0.057 0.000 1.138 15 W HN 0.826 nan 8.180 nan 0.000 0.515 16 E N -0.249 119.805 120.200 -0.243 0.000 2.070 16 E HA -0.242 4.108 4.350 0.000 0.000 0.197 16 E C 1.979 178.390 176.600 -0.315 0.000 1.004 16 E CA 2.547 58.769 56.400 -0.297 0.000 0.805 16 E CB -0.346 29.261 29.700 -0.155 0.000 0.744 16 E HN 0.060 nan 8.360 nan 0.000 0.451 17 T N 0.937 115.340 114.554 -0.251 0.000 2.777 17 T HA -0.084 4.266 4.350 0.000 0.000 0.266 17 T C 1.886 176.505 174.700 -0.135 0.000 1.040 17 T CA 1.212 63.216 62.100 -0.160 0.000 1.141 17 T CB -0.137 68.654 68.868 -0.128 0.000 0.868 17 T HN 0.191 nan 8.240 nan 0.000 0.444 18 I N 0.936 121.387 120.570 -0.199 0.000 2.252 18 I HA -0.155 4.016 4.170 0.000 0.000 0.245 18 I C 2.754 178.710 176.117 -0.268 0.000 1.102 18 I CA 1.356 62.575 61.300 -0.135 0.000 1.385 18 I CB -0.381 37.594 38.000 -0.041 0.000 1.064 18 I HN 0.349 nan 8.210 nan 0.000 0.414 19 E N 1.535 121.281 120.200 -0.756 0.000 2.058 19 E HA -0.281 4.069 4.350 0.000 0.000 0.194 19 E C 2.250 178.594 176.600 -0.427 0.000 0.997 19 E CA 1.637 57.614 56.400 -0.705 0.000 0.801 19 E CB -0.077 29.151 29.700 -0.786 0.000 0.746 19 E HN 0.471 nan 8.360 nan 0.000 0.450 20 A N 0.419 123.057 122.820 -0.304 0.000 1.972 20 A HA -0.189 4.132 4.320 0.000 0.000 0.219 20 A C 1.867 179.337 177.584 -0.190 0.000 1.169 20 A CA 1.391 53.301 52.037 -0.212 0.000 0.635 20 A CB -1.140 17.774 19.000 -0.143 0.000 0.810 20 A HN 0.728 nan 8.150 nan 0.000 0.446 21 W N 1.777 122.863 121.300 -0.358 0.000 2.388 21 W HA -0.199 4.461 4.660 0.000 0.000 0.294 21 W C 2.410 178.717 176.519 -0.354 0.000 1.212 21 W CA 2.716 59.813 57.345 -0.413 0.000 1.271 21 W CB -0.473 28.619 29.460 -0.613 0.000 1.126 21 W HN 0.395 nan 8.180 nan 0.000 0.535 22 T N -1.184 113.094 114.554 -0.460 0.000 2.833 22 T HA -0.261 4.089 4.350 0.000 0.000 0.269 22 T C 1.835 176.156 174.700 -0.631 0.000 1.054 22 T CA 1.696 63.373 62.100 -0.706 0.000 1.135 22 T CB -0.548 68.001 68.868 -0.531 0.000 0.869 22 T HN 0.324 nan 8.240 nan 0.000 0.466 23 K N 0.563 120.661 120.400 -0.504 0.000 2.062 23 K HA -0.102 4.218 4.320 0.000 0.000 0.205 23 K C 2.637 179.036 176.600 -0.335 0.000 1.051 23 K CA 1.293 57.357 56.287 -0.371 0.000 0.941 23 K CB -0.159 32.169 32.500 -0.287 0.000 0.719 23 K HN 0.352 nan 8.250 nan 0.000 0.440 24 Q N 0.495 120.082 119.800 -0.354 0.000 2.083 24 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 24 Q C 1.840 177.640 176.000 -0.333 0.000 0.969 24 Q CA 1.311 56.945 55.803 -0.282 0.000 0.838 24 Q CB -0.179 28.430 28.738 -0.214 0.000 0.900 24 Q HN 0.194 nan 8.270 nan 0.000 0.436 25 V N -0.137 119.441 119.914 -0.560 0.000 2.515 25 V HA -0.210 3.910 4.120 0.000 0.000 0.250 25 V C 1.710 177.583 176.094 -0.369 0.000 1.058 25 V CA 2.321 64.314 62.300 -0.513 0.000 1.064 25 V CB -0.459 30.826 31.823 -0.896 0.000 0.675 25 V HN 0.552 nan 8.190 nan 0.000 0.461 26 T N -0.231 114.091 114.554 -0.386 0.000 2.737 26 T HA -0.138 4.213 4.350 0.000 0.000 0.265 26 T C 2.030 176.622 174.700 -0.181 0.000 1.038 26 T CA 1.819 63.766 62.100 -0.255 0.000 1.144 26 T CB -0.271 68.452 68.868 -0.242 0.000 0.866 26 T HN 0.568 nan 8.240 nan 0.000 0.434 27 S N 1.454 117.046 115.700 -0.181 0.000 2.399 27 S HA -0.099 4.372 4.470 0.000 0.000 0.231 27 S C 1.949 176.485 174.600 -0.106 0.000 1.022 27 S CA 0.991 59.114 58.200 -0.127 0.000 0.983 27 S CB -0.255 62.872 63.200 -0.122 0.000 0.803 27 S HN 0.600 nan 8.310 nan 0.000 0.480 28 E N 0.917 121.045 120.200 -0.121 0.000 2.371 28 E HA 0.091 4.441 4.350 0.000 0.000 0.194 28 E C 0.017 176.570 176.600 -0.079 0.000 1.012 28 E CA 0.303 56.650 56.400 -0.089 0.000 0.860 28 E CB 0.130 29.779 29.700 -0.085 0.000 0.811 28 E HN 0.368 nan 8.360 nan 0.000 0.502 29 N N 0.920 119.561 118.700 -0.099 0.000 2.642 29 N HA 0.086 4.826 4.740 0.000 0.000 0.308 29 N C -2.233 173.224 175.510 -0.089 0.000 1.914 29 N CA -0.731 52.267 53.050 -0.087 0.000 0.893 29 N CB 1.190 39.618 38.487 -0.098 0.000 1.322 29 N HN 0.081 nan 8.380 nan 0.000 0.490 30 P HA -0.110 nan 4.420 nan 0.000 0.225 30 P C 0.714 177.978 177.300 -0.061 0.000 1.148 30 P CA 1.186 64.247 63.100 -0.066 0.000 0.779 30 P CB 0.272 31.940 31.700 -0.053 0.000 0.780 31 D N -1.180 119.181 120.400 -0.065 0.000 2.317 31 D HA -0.058 4.582 4.640 0.000 0.000 0.211 31 D C 1.480 177.710 176.300 -0.116 0.000 0.966 31 D CA 0.500 54.456 54.000 -0.072 0.000 0.876 31 D CB -0.460 40.306 40.800 -0.056 0.000 0.927 31 D HN 0.135 nan 8.370 nan 0.000 0.519 32 L N -0.532 120.615 121.223 -0.127 0.000 2.993 32 L HA 0.428 4.769 4.340 0.000 0.000 0.264 32 L C -0.193 176.614 176.870 -0.106 0.000 1.154 32 L CA -0.024 54.717 54.840 -0.165 0.000 0.972 32 L CB 0.842 42.773 42.059 -0.213 0.000 1.373 32 L HN -0.064 nan 8.230 nan 0.000 0.564 33 I N -1.201 119.316 120.570 -0.089 0.000 2.569 33 I HA 0.364 4.534 4.170 0.000 0.000 0.290 33 I C -0.456 175.625 176.117 -0.059 0.000 1.088 33 I CA -0.242 61.014 61.300 -0.073 0.000 1.047 33 I CB 2.194 40.127 38.000 -0.111 0.000 1.237 33 I HN -0.236 nan 8.210 nan 0.000 0.421 34 S N 4.813 120.499 115.700 -0.023 0.000 2.513 34 S HA 0.581 5.051 4.470 0.000 0.000 0.299 34 S C -0.688 173.922 174.600 0.017 0.000 1.087 34 S CA -0.689 57.511 58.200 0.000 0.000 1.012 34 S CB 2.337 65.561 63.200 0.040 0.000 1.044 34 S HN 0.537 nan 8.310 nan 0.000 0.485 35 R N 1.584 122.088 120.500 0.007 0.000 2.562 35 R HA 0.657 4.997 4.340 0.000 0.000 0.298 35 R C -0.628 175.729 176.300 0.096 0.000 0.961 35 R CA -0.318 55.800 56.100 0.030 0.000 0.881 35 R CB 1.132 31.395 30.300 -0.061 0.000 1.159 35 R HN 0.825 nan 8.270 nan 0.000 0.450 36 T N -0.079 114.566 114.554 0.151 0.000 2.864 36 T HA 0.771 5.122 4.350 0.000 0.000 0.289 36 T C -0.735 174.094 174.700 0.215 0.000 1.082 36 T CA -0.923 61.278 62.100 0.169 0.000 1.009 36 T CB 1.776 70.734 68.868 0.150 0.000 1.234 36 T HN 0.580 nan 8.240 nan 0.000 0.526 37 A N 0.664 123.571 122.820 0.145 0.000 2.324 37 A HA 0.726 5.046 4.320 0.000 0.000 0.330 37 A C 0.908 178.512 177.584 0.033 0.000 1.165 37 A CA -1.132 50.925 52.037 0.033 0.000 0.813 37 A CB 0.157 19.119 19.000 -0.064 0.000 1.197 37 A HN 1.151 nan 8.150 nan 0.000 0.484 38 I N -0.611 119.960 120.570 0.003 0.000 3.956 38 I HA 0.590 4.760 4.170 0.000 0.000 0.333 38 I C 0.588 176.720 176.117 0.025 0.000 1.302 38 I CA 0.262 61.586 61.300 0.040 0.000 1.122 38 I CB 0.134 38.143 38.000 0.016 0.000 1.013 38 I HN 0.729 nan 8.210 nan 0.000 0.405 39 G N 0.943 109.732 108.800 -0.019 0.000 2.315 39 G HA2 0.395 4.355 3.960 0.000 0.000 0.294 39 G HA3 0.395 4.355 3.960 0.000 0.000 0.294 39 G C -1.017 173.843 174.900 -0.066 0.000 1.300 39 G CA -0.069 45.013 45.100 -0.031 0.000 0.843 39 G HN 0.221 nan 8.290 nan 0.000 0.527 40 T N -1.930 112.589 114.554 -0.059 0.000 2.932 40 T HA 0.781 5.131 4.350 0.000 0.000 0.289 40 T C 0.699 175.363 174.700 -0.061 0.000 1.039 40 T CA 0.277 62.335 62.100 -0.070 0.000 1.024 40 T CB 1.542 70.376 68.868 -0.057 0.000 1.090 40 T HN 1.492 nan 8.240 nan 0.000 0.496 41 T N -0.540 113.975 114.554 -0.066 0.000 2.770 41 T HA 0.355 4.705 4.350 0.000 0.000 0.281 41 T C 0.879 175.596 174.700 0.028 0.000 0.981 41 T CA -0.776 61.307 62.100 -0.028 0.000 0.955 41 T CB 0.252 69.084 68.868 -0.059 0.000 1.060 41 T HN 0.493 nan 8.240 nan 0.000 0.531 42 F N 0.417 120.329 119.950 -0.063 0.000 2.161 42 F HA 0.091 4.619 4.527 0.000 0.000 0.300 42 F C 1.661 177.438 175.800 -0.037 0.000 1.089 42 F CA 1.381 59.354 58.000 -0.045 0.000 1.282 42 F CB -0.324 38.656 39.000 -0.034 0.000 1.010 42 F HN 0.409 nan 8.300 nan 0.000 0.485 43 L N -0.526 120.716 121.223 0.032 0.000 2.653 43 L HA 0.304 4.644 4.340 0.000 0.000 0.231 43 L C 1.439 178.275 176.870 -0.058 0.000 1.153 43 L CA 0.501 55.315 54.840 -0.044 0.000 0.933 43 L CB -0.587 41.503 42.059 0.052 0.000 1.175 43 L HN 0.367 nan 8.230 nan 0.000 0.473 44 G N -0.166 108.592 108.800 -0.069 0.000 2.132 44 G HA2 -0.239 3.721 3.960 0.000 0.000 0.234 44 G HA3 -0.239 3.721 3.960 0.000 0.000 0.234 44 G C 0.107 174.999 174.900 -0.013 0.000 0.989 44 G CA -0.346 44.723 45.100 -0.051 0.000 0.676 44 G HN 0.381 nan 8.290 nan 0.000 0.522 45 N N 0.360 119.046 118.700 -0.023 0.000 2.483 45 N HA 0.225 4.966 4.740 0.000 0.000 0.269 45 N C 0.006 175.487 175.510 -0.047 0.000 1.209 45 N CA -0.151 52.906 53.050 0.012 0.000 0.969 45 N CB 0.395 38.816 38.487 -0.111 0.000 1.173 45 N HN 0.448 nan 8.380 nan 0.000 0.475 46 N N 0.748 119.437 118.700 -0.018 0.000 2.414 46 N HA 0.255 4.996 4.740 0.000 0.000 0.256 46 N C -0.292 174.955 175.510 -0.437 0.000 1.029 46 N CA -0.296 52.584 53.050 -0.283 0.000 0.948 46 N CB 1.107 39.302 38.487 -0.486 0.000 1.102 46 N HN 0.359 nan 8.380 nan 0.000 0.496 47 I N 3.907 124.295 120.570 -0.303 0.000 2.293 47 I HA 0.062 4.232 4.170 0.000 0.000 0.299 47 I C -0.328 175.698 176.117 -0.151 0.000 1.153 47 I CA -0.286 60.904 61.300 -0.184 0.000 1.302 47 I CB -0.619 37.318 38.000 -0.106 0.000 1.460 47 I HN 0.373 nan 8.210 nan 0.000 0.552 48 Y N 5.797 126.216 120.300 0.197 0.000 2.336 48 Y HA 0.364 4.914 4.550 0.000 0.000 0.331 48 Y C 0.054 176.005 175.900 0.086 0.000 1.211 48 Y CA -0.404 57.783 58.100 0.145 0.000 1.346 48 Y CB 0.637 39.203 38.460 0.177 0.000 1.271 48 Y HN 0.399 nan 8.280 nan 0.000 0.538 49 L N 3.878 125.227 121.223 0.210 0.000 2.381 49 L HA 0.557 4.897 4.340 0.000 0.000 0.274 49 L C -1.579 175.363 176.870 0.119 0.000 0.988 49 L CA -0.543 54.350 54.840 0.089 0.000 0.824 49 L CB 1.296 43.312 42.059 -0.072 0.000 1.263 49 L HN 0.515 nan 8.230 nan 0.000 0.410 50 L N 4.714 125.999 121.223 0.103 0.000 2.282 50 L HA 0.505 4.846 4.340 0.000 0.000 0.288 50 L C -0.065 176.881 176.870 0.127 0.000 1.033 50 L CA -0.565 54.324 54.840 0.081 0.000 0.807 50 L CB 1.357 43.436 42.059 0.032 0.000 1.209 50 L HN 0.569 nan 8.230 nan 0.000 0.423 51 K N 3.427 123.900 120.400 0.122 0.000 2.264 51 K HA 0.461 4.781 4.320 0.000 0.000 0.277 51 K C -1.219 175.388 176.600 0.013 0.000 1.067 51 K CA -0.456 55.865 56.287 0.058 0.000 0.900 51 K CB 1.065 33.625 32.500 0.101 0.000 1.124 51 K HN 0.360 nan 8.250 nan 0.000 0.469 52 V N 3.218 123.161 119.914 0.048 0.000 2.370 52 V HA 0.766 4.886 4.120 0.000 0.000 0.283 52 V C 0.329 176.480 176.094 0.095 0.000 1.023 52 V CA -0.384 61.969 62.300 0.089 0.000 0.857 52 V CB 1.100 33.040 31.823 0.194 0.000 0.985 52 V HN 1.016 nan 8.190 nan 0.000 0.443 53 G N 3.695 112.491 108.800 -0.008 0.000 2.350 53 G HA2 0.322 4.282 3.960 0.000 0.000 0.305 53 G HA3 0.322 4.282 3.960 0.000 0.000 0.305 53 G C -1.603 173.217 174.900 -0.133 0.000 1.479 53 G CA -1.085 43.987 45.100 -0.047 0.000 0.949 53 G HN 0.614 nan 8.290 nan 0.000 0.651 54 K N 1.415 121.719 120.400 -0.161 0.000 2.316 54 K HA 0.580 4.900 4.320 0.000 0.000 0.289 54 K C -2.135 174.427 176.600 -0.062 0.000 1.070 54 K CA -1.646 54.552 56.287 -0.148 0.000 0.928 54 K CB 0.691 33.120 32.500 -0.119 0.000 1.039 54 K HN 0.231 nan 8.250 nan 0.000 0.480 55 P HA 0.161 nan 4.420 nan 0.000 0.266 55 P C -0.548 176.747 177.300 -0.008 0.000 1.195 55 P CA -0.134 62.953 63.100 -0.022 0.000 0.768 55 P CB 1.106 32.797 31.700 -0.015 0.000 0.838 56 G N 2.365 111.165 108.800 0.001 0.000 2.576 56 G HA2 0.541 4.501 3.960 0.000 0.000 0.290 56 G HA3 0.541 4.501 3.960 0.000 0.000 0.290 56 G C -3.203 171.705 174.900 0.013 0.000 1.442 56 G CA -0.912 44.192 45.100 0.007 0.000 0.792 56 G HN 0.340 nan 8.290 nan 0.000 0.491 57 P HA 0.261 nan 4.420 nan 0.000 0.279 57 P C -0.310 177.001 177.300 0.018 0.000 1.239 57 P CA -0.311 62.800 63.100 0.017 0.000 0.789 57 P CB 0.704 32.413 31.700 0.014 0.000 0.933 58 N N 0.379 119.093 118.700 0.023 0.000 2.714 58 N HA -0.154 4.586 4.740 0.000 0.000 0.252 58 N C -0.318 175.205 175.510 0.022 0.000 1.014 58 N CA 1.061 54.125 53.050 0.024 0.000 0.735 58 N CB -0.902 37.595 38.487 0.018 0.000 0.924 58 N HN 0.569 nan 8.380 nan 0.000 0.540 59 K N 1.049 121.463 120.400 0.023 0.000 2.205 59 K HA 0.293 4.613 4.320 0.000 0.000 0.279 59 K C -1.734 174.879 176.600 0.022 0.000 1.027 59 K CA -1.121 55.174 56.287 0.012 0.000 0.932 59 K CB 1.037 33.535 32.500 -0.005 0.000 1.032 59 K HN 0.066 nan 8.250 nan 0.000 0.466 60 P HA 0.142 nan 4.420 nan 0.000 0.273 60 P C -1.222 176.082 177.300 0.005 0.000 1.250 60 P CA -0.404 62.712 63.100 0.027 0.000 0.793 60 P CB 0.854 32.563 31.700 0.016 0.000 1.011 61 A N 0.868 123.722 122.820 0.056 0.000 2.556 61 A HA 0.740 5.060 4.320 0.000 0.000 0.294 61 A C -0.932 176.716 177.584 0.107 0.000 1.091 61 A CA -0.778 51.288 52.037 0.047 0.000 0.704 61 A CB 1.162 20.292 19.000 0.216 0.000 1.300 61 A HN 0.432 nan 8.150 nan 0.000 0.406 62 I N 0.876 121.475 120.570 0.048 0.000 2.433 62 I HA 0.399 4.569 4.170 0.000 0.000 0.292 62 I C -1.198 175.148 176.117 0.381 0.000 1.001 62 I CA -0.351 61.067 61.300 0.196 0.000 1.119 62 I CB 1.819 39.871 38.000 0.087 0.000 1.289 62 I HN 0.680 nan 8.210 nan 0.000 0.438 63 F N 7.647 127.797 119.950 0.333 0.000 2.427 63 F HA 0.625 5.152 4.527 0.000 0.000 0.346 63 F C -0.400 175.509 175.800 0.181 0.000 1.120 63 F CA -0.549 57.676 58.000 0.376 0.000 1.033 63 F CB 1.342 40.643 39.000 0.503 0.000 1.126 63 F HN 0.381 nan 8.300 nan 0.000 0.462 64 M N 6.811 126.250 119.600 -0.268 0.000 2.327 64 M HA 0.359 4.839 4.480 0.000 0.000 0.298 64 M C -2.079 174.035 176.300 -0.311 0.000 1.065 64 M CA -0.443 54.721 55.300 -0.226 0.000 0.916 64 M CB 1.548 33.999 32.600 -0.249 0.000 1.630 64 M HN 0.706 nan 8.290 nan 0.000 0.442 65 D N 3.251 123.606 120.400 -0.075 0.000 2.433 65 D HA 0.706 5.346 4.640 0.000 0.000 0.236 65 D C -1.400 174.941 176.300 0.069 0.000 1.026 65 D CA -0.482 53.555 54.000 0.061 0.000 0.884 65 D CB 1.873 42.905 40.800 0.386 0.000 1.384 65 D HN 0.639 nan 8.370 nan 0.000 0.477 66 c N -0.372 118.255 118.600 0.045 0.000 2.848 66 c HA 0.898 5.468 4.570 0.000 0.000 0.317 66 c C 1.141 175.124 174.090 -0.178 0.000 1.260 66 c CA 0.074 56.377 56.329 -0.044 0.000 1.656 66 c CB 0.899 43.390 42.510 -0.032 0.000 2.174 66 c HN 1.137 nan 8.230 nan 0.000 0.479 67 G N 0.474 109.013 108.800 -0.436 0.000 2.176 67 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 67 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 67 G C 0.356 175.172 174.900 -0.140 0.000 1.024 67 G CA 0.462 45.164 45.100 -0.664 0.000 0.755 67 G HN 0.667 nan 8.290 nan 0.000 0.507 68 F N 0.368 120.140 119.950 -0.297 0.000 2.091 68 F HA 0.048 4.575 4.527 0.000 0.000 0.299 68 F C 1.913 177.640 175.800 -0.123 0.000 1.103 68 F CA 1.985 59.843 58.000 -0.236 0.000 1.228 68 F CB -0.047 38.705 39.000 -0.413 0.000 0.984 68 F HN 0.464 nan 8.300 nan 0.000 0.477 69 H N -1.804 117.406 119.070 0.233 0.000 2.511 69 H HA 0.450 5.006 4.556 0.000 0.000 0.328 69 H C 0.892 176.410 175.328 0.317 0.000 1.044 69 H CA -0.291 55.900 56.048 0.238 0.000 1.212 69 H CB 1.598 31.495 29.762 0.226 0.000 1.428 69 H HN 0.078 nan 8.280 nan 0.000 0.483 70 A N 3.850 126.957 122.820 0.478 0.000 1.908 70 A HA -0.220 4.100 4.320 0.000 0.000 0.218 70 A C 2.155 180.149 177.584 0.683 0.000 1.181 70 A CA 1.680 54.092 52.037 0.626 0.000 0.627 70 A CB -0.336 19.036 19.000 0.620 0.000 0.818 70 A HN 0.874 nan 8.150 nan 0.000 0.445 71 R N 0.107 120.811 120.500 0.340 0.000 2.307 71 R HA 0.061 4.401 4.340 0.000 0.000 0.199 71 R C -0.188 176.197 176.300 0.141 0.000 1.000 71 R CA 0.843 56.990 56.100 0.079 0.000 1.023 71 R CB -0.305 29.833 30.300 -0.271 0.000 0.908 71 R HN 0.491 nan 8.270 nan 0.000 0.473 72 E N 1.066 121.524 120.200 0.429 0.000 2.261 72 E HA -0.012 4.338 4.350 0.000 0.000 0.308 72 E C -0.286 176.718 176.600 0.673 0.000 1.400 72 E CA -0.501 56.219 56.400 0.535 0.000 1.542 72 E CB 0.005 30.016 29.700 0.519 0.000 1.369 72 E HN 0.354 nan 8.360 nan 0.000 0.493 73 W N 0.366 121.787 121.300 0.202 0.000 2.364 73 W HA -0.135 4.525 4.660 0.000 0.000 0.281 73 W C 1.752 178.423 176.519 0.253 0.000 1.219 73 W CA 0.070 57.443 57.345 0.047 0.000 1.220 73 W CB -0.416 28.733 29.460 -0.519 0.000 1.127 73 W HN 0.420 nan 8.180 nan 0.000 0.556 74 I N -0.154 120.722 120.570 0.510 0.000 2.614 74 I HA -0.201 3.969 4.170 0.000 0.000 0.258 74 I C 2.573 178.987 176.117 0.494 0.000 1.189 74 I CA 1.548 63.184 61.300 0.559 0.000 1.462 74 I CB -0.811 37.445 38.000 0.427 0.000 1.092 74 I HN -0.145 nan 8.210 nan 0.000 0.442 75 S N 0.135 116.117 115.700 0.470 0.000 2.348 75 S HA -0.265 4.205 4.470 0.000 0.000 0.221 75 S C 2.106 176.894 174.600 0.314 0.000 1.033 75 S CA 1.851 60.254 58.200 0.339 0.000 1.010 75 S CB -0.479 62.831 63.200 0.184 0.000 0.891 75 S HN 0.660 nan 8.310 nan 0.000 0.442 76 H N 1.406 120.593 119.070 0.195 0.000 2.352 76 H HA 0.095 4.651 4.556 0.000 0.000 0.299 76 H C 2.405 177.821 175.328 0.146 0.000 1.097 76 H CA 1.458 57.557 56.048 0.085 0.000 1.311 76 H CB -0.878 28.815 29.762 -0.115 0.000 1.377 76 H HN 0.499 nan 8.280 nan 0.000 0.504 77 A N 0.460 123.535 122.820 0.424 0.000 1.933 77 A HA -0.170 4.150 4.320 0.000 0.000 0.218 77 A C 2.165 179.954 177.584 0.342 0.000 1.175 77 A CA 1.425 53.674 52.037 0.354 0.000 0.628 77 A CB -0.927 18.338 19.000 0.441 0.000 0.814 77 A HN 0.417 nan 8.150 nan 0.000 0.444 78 F N 0.163 120.260 119.950 0.245 0.000 2.146 78 F HA -0.179 4.348 4.527 0.000 0.000 0.298 78 F C 2.430 178.388 175.800 0.263 0.000 1.096 78 F CA 1.334 59.472 58.000 0.229 0.000 1.275 78 F CB -0.737 38.346 39.000 0.140 0.000 1.008 78 F HN 0.284 nan 8.300 nan 0.000 0.480 79 c N 0.444 119.056 118.600 0.021 0.000 2.425 79 c HA -0.196 4.374 4.570 0.000 0.000 0.277 79 c C 2.739 176.860 174.090 0.051 0.000 1.280 79 c CA 1.375 57.673 56.329 -0.052 0.000 1.744 79 c CB -1.234 41.305 42.510 0.049 0.000 1.989 79 c HN 0.568 nan 8.230 nan 0.000 0.491 80 Q N -1.169 118.640 119.800 0.015 0.000 2.046 80 Q HA -0.200 4.141 4.340 0.000 0.000 0.200 80 Q C 2.274 178.450 176.000 0.294 0.000 0.975 80 Q CA 1.569 57.318 55.803 -0.090 0.000 0.836 80 Q CB -0.314 28.117 28.738 -0.511 0.000 0.896 80 Q HN 0.826 nan 8.270 nan 0.000 0.428 81 W N 0.735 122.085 121.300 0.084 0.000 2.318 81 W HA -0.279 4.381 4.660 0.000 0.000 0.313 81 W C 1.884 178.346 176.519 -0.095 0.000 1.221 81 W CA 1.460 58.827 57.345 0.037 0.000 1.266 81 W CB -0.542 28.921 29.460 0.005 0.000 1.150 81 W HN 0.182 nan 8.180 nan 0.000 0.496 82 F N 1.089 120.944 119.950 -0.159 0.000 2.095 82 F HA -0.290 4.237 4.527 0.000 0.000 0.298 82 F C 2.243 177.951 175.800 -0.152 0.000 1.104 82 F CA 2.778 60.622 58.000 -0.259 0.000 1.232 82 F CB -0.859 37.835 39.000 -0.510 0.000 0.987 82 F HN -0.302 nan 8.300 nan 0.000 0.475 83 V N 1.013 121.016 119.914 0.149 0.000 2.343 83 V HA -0.311 3.809 4.120 0.000 0.000 0.247 83 V C 2.575 178.638 176.094 -0.051 0.000 1.051 83 V CA 2.343 64.714 62.300 0.118 0.000 1.036 83 V CB -0.849 31.199 31.823 0.376 0.000 0.654 83 V HN 0.358 nan 8.190 nan 0.000 0.451 84 R N 0.208 120.666 120.500 -0.071 0.000 2.075 84 R HA -0.223 4.117 4.340 0.000 0.000 0.232 84 R C 2.357 178.440 176.300 -0.361 0.000 1.126 84 R CA 1.979 57.917 56.100 -0.269 0.000 0.963 84 R CB -0.225 29.656 30.300 -0.697 0.000 0.858 84 R HN 0.583 nan 8.270 nan 0.000 0.435 85 E N 0.460 120.387 120.200 -0.456 0.000 2.085 85 E HA -0.175 4.175 4.350 0.000 0.000 0.194 85 E C 1.669 178.098 176.600 -0.285 0.000 0.994 85 E CA 1.748 57.928 56.400 -0.365 0.000 0.801 85 E CB -0.205 29.315 29.700 -0.299 0.000 0.743 85 E HN 0.447 nan 8.360 nan 0.000 0.453 86 A N 0.337 122.919 122.820 -0.397 0.000 1.858 86 A HA -0.159 4.162 4.320 0.000 0.000 0.216 86 A C 2.487 180.007 177.584 -0.106 0.000 1.190 86 A CA 2.285 54.135 52.037 -0.311 0.000 0.617 86 A CB -1.058 17.663 19.000 -0.465 0.000 0.827 86 A HN 0.427 nan 8.150 nan 0.000 0.443 87 V N -2.591 117.257 119.914 -0.110 0.000 2.951 87 V HA 0.033 4.153 4.120 0.000 0.000 0.255 87 V C 2.079 178.181 176.094 0.014 0.000 1.088 87 V CA 1.374 63.650 62.300 -0.039 0.000 1.109 87 V CB -0.692 31.091 31.823 -0.067 0.000 0.724 87 V HN 0.426 nan 8.190 nan 0.000 0.471 88 L N 1.521 122.720 121.223 -0.039 0.000 2.240 88 L HA -0.004 4.337 4.340 0.000 0.000 0.211 88 L C 2.674 179.590 176.870 0.077 0.000 1.106 88 L CA 1.746 56.578 54.840 -0.012 0.000 0.793 88 L CB -0.591 41.401 42.059 -0.111 0.000 0.927 88 L HN 0.621 nan 8.230 nan 0.000 0.446 89 T N -4.668 109.926 114.554 0.066 0.000 3.060 89 T HA -0.052 4.298 4.350 0.000 0.000 0.249 89 T C 0.570 175.354 174.700 0.141 0.000 1.079 89 T CA -0.301 61.870 62.100 0.119 0.000 1.013 89 T CB -0.366 68.521 68.868 0.033 0.000 0.975 89 T HN 0.091 nan 8.240 nan 0.000 0.518 90 Y N 2.595 122.901 120.300 0.009 0.000 2.721 90 Y HA 0.363 4.913 4.550 0.000 0.000 0.329 90 Y C 1.435 177.229 175.900 -0.176 0.000 1.211 90 Y CA 0.865 58.931 58.100 -0.056 0.000 1.512 90 Y CB -0.213 38.220 38.460 -0.044 0.000 1.249 90 Y HN 0.418 nan 8.280 nan 0.000 0.549 91 G N 3.709 111.950 108.800 -0.932 0.000 2.194 91 G HA2 -0.345 3.615 3.960 0.000 0.000 0.236 91 G HA3 -0.345 3.615 3.960 0.000 0.000 0.236 91 G C 0.282 174.567 174.900 -1.024 0.000 0.987 91 G CA 0.572 45.051 45.100 -1.034 0.000 0.635 91 G HN 0.717 nan 8.290 nan 0.000 0.520 92 Y N -0.443 119.734 120.300 -0.206 0.000 2.723 92 Y HA 0.434 4.985 4.550 0.000 0.000 0.272 92 Y C 1.169 176.990 175.900 -0.131 0.000 1.142 92 Y CA 0.160 58.177 58.100 -0.139 0.000 1.217 92 Y CB 0.634 39.036 38.460 -0.097 0.000 1.391 92 Y HN 0.176 nan 8.280 nan 0.000 0.479 93 E N 1.829 122.029 120.200 -0.000 0.000 2.115 93 E HA 0.125 4.476 4.350 0.000 0.000 0.282 93 E C 0.781 177.290 176.600 -0.151 0.000 0.987 93 E CA 0.280 56.652 56.400 -0.047 0.000 0.797 93 E CB 1.537 31.233 29.700 -0.006 0.000 1.086 93 E HN 0.380 nan 8.360 nan 0.000 0.397 94 S N 4.896 120.468 115.700 -0.213 0.000 2.370 94 S HA -0.218 4.252 4.470 0.000 0.000 0.226 94 S C 1.511 175.876 174.600 -0.391 0.000 1.033 94 S CA 1.059 59.068 58.200 -0.318 0.000 1.011 94 S CB -0.376 62.595 63.200 -0.382 0.000 0.852 94 S HN 0.627 nan 8.310 nan 0.000 0.457 95 H N 0.549 119.435 119.070 -0.306 0.000 2.299 95 H HA 0.074 4.630 4.556 0.000 0.000 0.302 95 H C 2.218 176.943 175.328 -1.006 0.000 1.078 95 H CA 1.872 57.557 56.048 -0.604 0.000 1.323 95 H CB -0.583 28.861 29.762 -0.531 0.000 1.381 95 H HN 0.480 nan 8.280 nan 0.000 0.498 96 M N 0.842 120.155 119.600 -0.479 0.000 2.213 96 M HA -0.103 4.377 4.480 0.000 0.000 0.263 96 M C 1.972 178.271 176.300 -0.002 0.000 1.062 96 M CA 1.356 56.521 55.300 -0.225 0.000 1.105 96 M CB -0.429 32.165 32.600 -0.010 0.000 1.385 96 M HN 0.036 nan 8.290 nan 0.000 0.417 97 T N 0.015 114.511 114.554 -0.097 0.000 2.708 97 T HA -0.184 4.166 4.350 0.000 0.000 0.266 97 T C 1.667 176.393 174.700 0.043 0.000 1.037 97 T CA 1.775 63.828 62.100 -0.078 0.000 1.146 97 T CB -0.312 68.354 68.868 -0.336 0.000 0.865 97 T HN 0.620 nan 8.240 nan 0.000 0.435 98 E N 0.398 120.565 120.200 -0.056 0.000 2.077 98 E HA -0.118 4.232 4.350 0.000 0.000 0.193 98 E C 1.868 178.615 176.600 0.246 0.000 0.989 98 E CA 1.029 57.456 56.400 0.046 0.000 0.800 98 E CB -0.286 29.412 29.700 -0.004 0.000 0.746 98 E HN 0.635 nan 8.360 nan 0.000 0.452 99 F N 0.631 120.671 119.950 0.150 0.000 2.069 99 F HA -0.226 4.301 4.527 0.000 0.000 0.298 99 F C 2.295 178.169 175.800 0.124 0.000 1.113 99 F CA 0.523 58.621 58.000 0.163 0.000 1.214 99 F CB -0.132 39.068 39.000 0.332 0.000 0.978 99 F HN 0.081 nan 8.300 nan 0.000 0.474 100 L N -0.391 121.079 121.223 0.412 0.000 2.395 100 L HA -0.128 4.212 4.340 0.000 0.000 0.218 100 L C 1.741 178.701 176.870 0.151 0.000 1.130 100 L CA 0.350 55.337 54.840 0.246 0.000 0.826 100 L CB -0.578 41.591 42.059 0.182 0.000 0.941 100 L HN 0.147 nan 8.230 nan 0.000 0.451 101 N N 0.377 119.206 118.700 0.214 0.000 2.250 101 N HA -0.084 4.656 4.740 0.000 0.000 0.181 101 N C 1.676 177.234 175.510 0.080 0.000 1.017 101 N CA 1.063 54.202 53.050 0.148 0.000 0.866 101 N CB 0.140 38.716 38.487 0.147 0.000 0.985 101 N HN 0.328 nan 8.380 nan 0.000 0.429 102 K N -0.217 120.234 120.400 0.085 0.000 2.284 102 K HA 0.122 4.442 4.320 0.000 0.000 0.198 102 K C 0.121 176.721 176.600 -0.000 0.000 1.048 102 K CA 0.399 56.713 56.287 0.045 0.000 0.987 102 K CB 0.331 32.868 32.500 0.063 0.000 0.800 102 K HN 0.090 nan 8.250 nan 0.000 0.486 103 L N -2.402 118.799 121.223 -0.037 0.000 2.322 103 L HA 0.583 4.923 4.340 0.000 0.000 0.252 103 L C -1.350 175.406 176.870 -0.189 0.000 1.055 103 L CA -1.062 53.701 54.840 -0.128 0.000 0.849 103 L CB 1.068 43.000 42.059 -0.213 0.000 1.446 103 L HN -0.277 nan 8.230 nan 0.000 0.416 104 D N 0.370 120.626 120.400 -0.241 0.000 2.248 104 D HA 0.486 5.126 4.640 0.000 0.000 0.246 104 D C -1.252 174.819 176.300 -0.381 0.000 1.027 104 D CA 0.264 54.099 54.000 -0.275 0.000 0.853 104 D CB 1.832 42.432 40.800 -0.334 0.000 1.243 104 D HN 0.380 nan 8.370 nan 0.000 0.462 105 F N 1.261 121.160 119.950 -0.084 0.000 2.405 105 F HA 0.258 4.785 4.527 0.000 0.000 0.355 105 F C 0.185 175.897 175.800 -0.148 0.000 1.121 105 F CA -0.773 57.207 58.000 -0.034 0.000 1.112 105 F CB 0.733 39.816 39.000 0.139 0.000 1.126 105 F HN 0.176 nan 8.300 nan 0.000 0.481 106 Y N 2.944 123.357 120.300 0.188 0.000 2.425 106 Y HA 0.459 5.009 4.550 0.000 0.000 0.347 106 Y C -0.224 175.522 175.900 -0.256 0.000 0.976 106 Y CA -0.800 57.307 58.100 0.013 0.000 1.190 106 Y CB 0.937 39.471 38.460 0.124 0.000 1.136 106 Y HN 0.184 nan 8.280 nan 0.000 0.517 107 V N 6.286 126.186 119.914 -0.024 0.000 2.357 107 V HA 0.241 4.362 4.120 0.000 0.000 0.284 107 V C -0.336 175.706 176.094 -0.087 0.000 1.018 107 V CA -0.880 61.353 62.300 -0.112 0.000 0.841 107 V CB 1.671 33.503 31.823 0.015 0.000 0.991 107 V HN 0.629 nan 8.190 nan 0.000 0.437 108 L N 8.567 129.691 121.223 -0.165 0.000 2.297 108 L HA 0.439 4.779 4.340 0.000 0.000 0.277 108 L C -1.242 175.665 176.870 0.062 0.000 1.040 108 L CA -1.797 53.028 54.840 -0.026 0.000 0.867 108 L CB 2.215 44.264 42.059 -0.018 0.000 1.244 108 L HN 0.440 nan 8.230 nan 0.000 0.433 109 P HA -0.073 nan 4.420 nan 0.000 0.217 109 P C -0.002 177.368 177.300 0.116 0.000 1.151 109 P CA 0.823 64.031 63.100 0.181 0.000 0.828 109 P CB 0.476 32.378 31.700 0.338 0.000 0.788 110 V N 1.632 121.636 119.914 0.150 0.000 2.567 110 V HA 0.121 4.241 4.120 0.000 0.000 0.298 110 V C 1.115 177.182 176.094 -0.045 0.000 1.047 110 V CA -0.477 61.832 62.300 0.016 0.000 0.880 110 V CB 2.182 34.059 31.823 0.091 0.000 1.009 110 V HN -0.067 nan 8.190 nan 0.000 0.429 111 L N 3.551 124.719 121.223 -0.091 0.000 2.071 111 L HA 0.239 4.580 4.340 0.000 0.000 0.201 111 L C 1.197 177.961 176.870 -0.177 0.000 1.076 111 L CA 1.894 56.648 54.840 -0.144 0.000 0.755 111 L CB -0.174 41.716 42.059 -0.281 0.000 0.915 111 L HN 0.817 nan 8.230 nan 0.000 0.445 112 N N 1.066 119.685 118.700 -0.134 0.000 3.188 112 N HA 0.099 4.839 4.740 0.000 0.000 0.279 112 N C 1.058 176.574 175.510 0.010 0.000 1.213 112 N CA 0.081 53.104 53.050 -0.044 0.000 1.138 112 N CB -0.254 38.266 38.487 0.054 0.000 1.417 112 N HN 0.311 nan 8.380 nan 0.000 0.526 113 I N 0.142 120.615 120.570 -0.162 0.000 2.252 113 I HA -0.197 3.973 4.170 0.000 0.000 0.245 113 I C 1.250 177.298 176.117 -0.116 0.000 1.102 113 I CA 0.734 61.838 61.300 -0.328 0.000 1.385 113 I CB 0.052 37.523 38.000 -0.881 0.000 1.064 113 I HN 0.265 nan 8.210 nan 0.000 0.414 114 D N 1.100 121.467 120.400 -0.055 0.000 2.097 114 D HA -0.148 4.492 4.640 0.000 0.000 0.195 114 D C 2.240 178.632 176.300 0.152 0.000 0.989 114 D CA 1.669 55.692 54.000 0.038 0.000 0.827 114 D CB -0.671 40.165 40.800 0.059 0.000 0.966 114 D HN 0.388 nan 8.370 nan 0.000 0.456 115 G N -0.442 108.502 108.800 0.239 0.000 2.422 115 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 115 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 115 G C 1.591 176.801 174.900 0.516 0.000 1.146 115 G CA 0.530 45.891 45.100 0.435 0.000 0.769 115 G HN 0.244 nan 8.290 nan 0.000 0.547 116 Y N 1.359 121.848 120.300 0.315 0.000 2.145 116 Y HA -0.070 4.480 4.550 0.000 0.000 0.286 116 Y C 2.614 178.739 175.900 0.374 0.000 1.145 116 Y CA 1.122 59.432 58.100 0.350 0.000 1.148 116 Y CB -0.296 38.305 38.460 0.235 0.000 0.981 116 Y HN 0.185 nan 8.280 nan 0.000 0.507 117 I N -1.209 119.493 120.570 0.219 0.000 2.264 117 I HA -0.372 3.798 4.170 0.000 0.000 0.248 117 I C 2.080 178.328 176.117 0.218 0.000 1.111 117 I CA 1.747 63.132 61.300 0.141 0.000 1.382 117 I CB -0.592 37.487 38.000 0.131 0.000 1.060 117 I HN 0.225 nan 8.210 nan 0.000 0.418 118 Y N 1.836 122.194 120.300 0.096 0.000 2.274 118 Y HA -0.275 4.275 4.550 0.000 0.000 0.290 118 Y C 2.874 178.840 175.900 0.110 0.000 1.145 118 Y CA 1.941 60.054 58.100 0.022 0.000 1.203 118 Y CB -0.453 37.902 38.460 -0.175 0.000 0.984 118 Y HN 0.305 nan 8.280 nan 0.000 0.533 119 T N -4.187 110.546 114.554 0.297 0.000 2.995 119 T HA -0.191 4.159 4.350 0.000 0.000 0.269 119 T C 1.484 176.296 174.700 0.186 0.000 1.091 119 T CA 1.050 63.303 62.100 0.255 0.000 1.128 119 T CB -0.708 68.446 68.868 0.478 0.000 0.891 119 T HN 0.449 nan 8.240 nan 0.000 0.492 120 W N 2.176 123.501 121.300 0.042 0.000 2.737 120 W HA 0.172 4.832 4.660 0.000 0.000 0.262 120 W C 2.624 179.127 176.519 -0.027 0.000 1.282 120 W CA 1.008 58.360 57.345 0.011 0.000 1.386 120 W CB 0.138 29.495 29.460 -0.172 0.000 1.099 120 W HN 0.493 nan 8.180 nan 0.000 0.621 121 T N -4.850 109.762 114.554 0.096 0.000 2.978 121 T HA 0.184 4.534 4.350 0.000 0.000 0.248 121 T C 1.511 176.124 174.700 -0.144 0.000 1.018 121 T CA 0.364 62.467 62.100 0.004 0.000 1.026 121 T CB 0.231 69.110 68.868 0.018 0.000 1.032 121 T HN -0.235 nan 8.240 nan 0.000 0.485 122 K N 0.474 120.663 120.400 -0.351 0.000 2.567 122 K HA 0.317 4.637 4.320 0.000 0.000 0.199 122 K C -0.134 176.205 176.600 -0.435 0.000 1.412 122 K CA 0.187 56.169 56.287 -0.508 0.000 1.020 122 K CB 0.379 32.271 32.500 -1.013 0.000 1.487 122 K HN 0.285 nan 8.250 nan 0.000 0.531 123 N N 1.133 119.560 118.700 -0.454 0.000 2.664 123 N HA 0.094 4.835 4.740 0.000 0.000 0.268 123 N C 0.149 175.653 175.510 -0.011 0.000 1.222 123 N CA 0.009 52.963 53.050 -0.159 0.000 0.805 123 N CB 1.351 39.835 38.487 -0.006 0.000 1.399 123 N HN -0.179 nan 8.380 nan 0.000 0.547 124 R N 2.886 123.342 120.500 -0.074 0.000 2.200 124 R HA 0.129 4.469 4.340 0.000 0.000 0.234 124 R C 0.890 177.122 176.300 -0.114 0.000 1.127 124 R CA 1.618 57.624 56.100 -0.158 0.000 0.989 124 R CB 0.029 30.152 30.300 -0.294 0.000 0.869 124 R HN 0.550 nan 8.270 nan 0.000 0.459 125 M N -0.573 119.026 119.600 -0.002 0.000 2.419 125 M HA 0.081 4.561 4.480 0.000 0.000 0.252 125 M C -0.302 176.038 176.300 0.066 0.000 1.143 125 M CA -0.299 54.992 55.300 -0.015 0.000 0.985 125 M CB -0.459 32.144 32.600 0.006 0.000 1.489 125 M HN 0.194 nan 8.290 nan 0.000 0.484 126 W N 3.003 124.328 121.300 0.041 0.000 2.170 126 W HA -0.001 4.660 4.660 0.000 0.000 0.342 126 W C 1.005 177.569 176.519 0.075 0.000 1.294 126 W CA 0.807 58.228 57.345 0.128 0.000 1.246 126 W CB 0.659 30.329 29.460 0.349 0.000 1.156 126 W HN 0.382 nan 8.180 nan 0.000 0.572 127 R N 1.757 121.905 120.500 -0.588 0.000 2.551 127 R HA 0.195 4.536 4.340 0.000 0.000 0.202 127 R C 0.250 176.448 176.300 -0.170 0.000 0.861 127 R CA -0.308 55.624 56.100 -0.280 0.000 1.018 127 R CB 0.140 30.211 30.300 -0.381 0.000 1.435 127 R HN 0.198 nan 8.270 nan 0.000 0.659 128 K N 1.924 121.995 120.400 -0.548 0.000 2.136 128 K HA 0.112 4.432 4.320 0.000 0.000 0.237 128 K C 0.340 177.113 176.600 0.289 0.000 1.048 128 K CA 0.412 56.643 56.287 -0.094 0.000 0.880 128 K CB 0.558 32.952 32.500 -0.177 0.000 1.105 128 K HN 0.203 nan 8.250 nan 0.000 0.507 129 T N -0.924 113.772 114.554 0.237 0.000 2.681 129 T HA 0.121 4.471 4.350 0.000 0.000 0.333 129 T C 0.789 175.647 174.700 0.264 0.000 1.049 129 T CA -0.286 61.940 62.100 0.210 0.000 1.002 129 T CB 0.420 69.325 68.868 0.061 0.000 1.161 129 T HN 0.383 nan 8.240 nan 0.000 0.519 130 R N 0.363 120.896 120.500 0.055 0.000 2.629 130 R HA 0.268 4.608 4.340 0.000 0.000 0.408 130 R C 0.484 176.625 176.300 -0.266 0.000 1.057 130 R CA -0.240 55.807 56.100 -0.087 0.000 1.119 130 R CB -0.144 30.074 30.300 -0.137 0.000 1.403 130 R HN 0.854 nan 8.270 nan 0.000 0.576 131 S N 0.359 115.759 115.700 -0.499 0.000 2.593 131 S HA 0.203 4.673 4.470 0.000 0.000 0.269 131 S C 0.710 174.926 174.600 -0.640 0.000 1.334 131 S CA -0.446 56.989 58.200 -1.274 0.000 1.015 131 S CB 1.130 63.680 63.200 -1.083 0.000 0.912 131 S HN 0.260 nan 8.310 nan 0.000 0.541 132 T N 0.692 114.892 114.554 -0.590 0.000 2.904 132 T HA 0.412 4.762 4.350 0.000 0.000 0.290 132 T C -0.438 174.208 174.700 -0.090 0.000 1.018 132 T CA -0.914 61.090 62.100 -0.161 0.000 1.075 132 T CB 0.089 68.970 68.868 0.022 0.000 0.986 132 T HN 0.661 nan 8.240 nan 0.000 0.523 133 N N 0.641 119.319 118.700 -0.036 0.000 2.284 133 N HA 0.518 5.258 4.740 0.000 0.000 0.300 133 N C -0.502 175.005 175.510 -0.006 0.000 1.047 133 N CA -0.577 52.467 53.050 -0.010 0.000 0.821 133 N CB 2.014 40.472 38.487 -0.048 0.000 1.337 133 N HN 0.987 nan 8.380 nan 0.000 0.482 134 A N 0.369 123.196 122.820 0.012 0.000 2.511 134 A HA 0.469 4.789 4.320 0.000 0.000 0.242 134 A C 1.306 178.887 177.584 -0.004 0.000 1.069 134 A CA 0.804 52.848 52.037 0.012 0.000 0.763 134 A CB -0.494 18.521 19.000 0.025 0.000 1.001 134 A HN 0.989 nan 8.150 nan 0.000 0.498 135 G N 0.738 109.536 108.800 -0.003 0.000 2.148 135 G HA2 -0.062 3.899 3.960 0.000 0.000 0.254 135 G HA3 -0.062 3.899 3.960 0.000 0.000 0.254 135 G C 0.380 175.268 174.900 -0.020 0.000 0.981 135 G CA 1.055 46.150 45.100 -0.009 0.000 0.670 135 G HN 2.023 nan 8.290 nan 0.000 0.528 136 T N -2.003 112.536 114.554 -0.024 0.000 2.853 136 T HA 0.582 4.932 4.350 0.000 0.000 0.311 136 T C 1.420 176.106 174.700 -0.022 0.000 1.307 136 T CA 1.074 63.155 62.100 -0.031 0.000 1.019 136 T CB 1.039 69.871 68.868 -0.060 0.000 1.264 136 T HN 0.847 nan 8.240 nan 0.000 0.497 137 T N -0.341 114.203 114.554 -0.016 0.000 3.067 137 T HA 0.141 4.492 4.350 0.000 0.000 0.261 137 T C 1.146 175.842 174.700 -0.006 0.000 1.110 137 T CA 0.154 62.250 62.100 -0.007 0.000 1.113 137 T CB -0.760 68.109 68.868 0.001 0.000 0.917 137 T HN 0.596 nan 8.240 nan 0.000 0.499 138 c N 2.797 121.390 118.600 -0.013 0.000 2.642 138 c HA 0.427 4.997 4.570 0.000 0.000 0.420 138 c C 0.563 174.658 174.090 0.009 0.000 1.349 138 c CA -0.980 55.352 56.329 0.006 0.000 1.821 138 c CB -1.035 41.457 42.510 -0.031 0.000 2.637 138 c HN 0.478 nan 8.230 nan 0.000 0.605 139 I N 2.753 123.372 120.570 0.082 0.000 2.530 139 I HA 0.683 4.853 4.170 0.000 0.000 0.297 139 I C 0.572 176.822 176.117 0.221 0.000 1.011 139 I CA 0.606 61.949 61.300 0.073 0.000 1.107 139 I CB 0.737 38.708 38.000 -0.047 0.000 1.285 139 I HN 1.020 nan 8.210 nan 0.000 0.436 140 G N 4.056 112.936 108.800 0.134 0.000 2.675 140 G HA2 -0.059 3.901 3.960 0.000 0.000 0.686 140 G HA3 -0.059 3.901 3.960 0.000 0.000 0.686 140 G C -0.732 174.308 174.900 0.233 0.000 1.215 140 G CA -0.934 44.286 45.100 0.200 0.000 0.777 140 G HN 0.654 nan 8.290 nan 0.000 0.638 141 T N 1.086 115.738 114.554 0.164 0.000 2.887 141 T HA 0.525 4.875 4.350 0.000 0.000 0.288 141 T C -0.522 174.236 174.700 0.096 0.000 1.021 141 T CA -0.346 61.833 62.100 0.131 0.000 1.000 141 T CB 1.847 70.705 68.868 -0.017 0.000 1.034 141 T HN 0.776 nan 8.240 nan 0.000 0.467 142 D N 3.503 123.962 120.400 0.097 0.000 2.338 142 D HA 0.151 4.791 4.640 0.000 0.000 0.255 142 D C -1.157 175.283 176.300 0.233 0.000 1.237 142 D CA -2.154 51.951 54.000 0.176 0.000 0.883 142 D CB 1.287 42.188 40.800 0.168 0.000 1.087 142 D HN 0.089 nan 8.370 nan 0.000 0.485 143 P HA -0.133 nan 4.420 nan 0.000 0.220 143 P C 0.728 178.368 177.300 0.566 0.000 1.148 143 P CA 0.689 63.943 63.100 0.257 0.000 0.803 143 P CB 0.317 32.048 31.700 0.050 0.000 0.782 144 N N -0.410 118.677 118.700 0.644 0.000 2.362 144 N HA 0.022 4.763 4.740 0.000 0.000 0.204 144 N C 0.945 176.709 175.510 0.424 0.000 1.166 144 N CA 0.100 53.501 53.050 0.586 0.000 0.831 144 N CB -0.334 38.383 38.487 0.383 0.000 1.008 144 N HN 0.003 nan 8.380 nan 0.000 0.472 145 R N -1.091 119.637 120.500 0.381 0.000 2.565 145 R HA 0.256 4.596 4.340 0.000 0.000 0.347 145 R C 0.517 177.028 176.300 0.351 0.000 1.010 145 R CA -0.067 56.204 56.100 0.285 0.000 1.126 145 R CB 0.174 30.565 30.300 0.152 0.000 1.331 145 R HN 0.165 nan 8.270 nan 0.000 0.552 146 N N 0.152 119.073 118.700 0.369 0.000 2.203 146 N HA 0.103 4.843 4.740 0.000 0.000 0.207 146 N C -0.652 174.807 175.510 -0.084 0.000 1.130 146 N CA -0.022 53.134 53.050 0.176 0.000 0.861 146 N CB 0.490 38.953 38.487 -0.041 0.000 1.005 146 N HN -0.075 nan 8.380 nan 0.000 0.507 147 F N 0.782 120.784 119.950 0.088 0.000 2.378 147 F HA 0.180 4.707 4.527 0.000 0.000 0.325 147 F C 0.988 176.793 175.800 0.009 0.000 1.097 147 F CA -0.786 57.158 58.000 -0.094 0.000 1.079 147 F CB 0.717 39.675 39.000 -0.070 0.000 1.240 147 F HN -0.133 nan 8.300 nan 0.000 0.519 148 D N 1.769 122.203 120.400 0.057 0.000 2.801 148 D HA 0.378 5.019 4.640 0.000 0.000 0.232 148 D C -0.926 175.575 176.300 0.335 0.000 1.128 148 D CA 0.214 54.309 54.000 0.157 0.000 1.003 148 D CB -0.440 40.420 40.800 0.100 0.000 1.110 148 D HN 0.525 nan 8.370 nan 0.000 0.477 149 A N 0.834 123.806 122.820 0.254 0.000 2.605 149 A HA 0.591 4.911 4.320 0.000 0.000 0.293 149 A C 1.025 178.339 177.584 -0.450 0.000 1.216 149 A CA -0.338 51.693 52.037 -0.010 0.000 0.742 149 A CB 0.671 19.857 19.000 0.310 0.000 1.170 149 A HN 0.410 nan 8.150 nan 0.000 0.443 150 G N 1.081 109.442 108.800 -0.731 0.000 2.341 150 G HA2 -0.283 3.677 3.960 0.000 0.000 0.292 150 G HA3 -0.283 3.677 3.960 0.000 0.000 0.292 150 G C 0.271 175.096 174.900 -0.124 0.000 1.021 150 G CA 0.667 45.454 45.100 -0.521 0.000 0.905 150 G HN 1.665 nan 8.290 nan 0.000 0.508 151 W N -0.981 120.230 121.300 -0.148 0.000 2.435 151 W HA 0.269 4.929 4.660 0.000 0.000 0.337 151 W C 1.292 177.782 176.519 -0.049 0.000 1.300 151 W CA 0.514 57.819 57.345 -0.066 0.000 1.298 151 W CB -0.178 29.247 29.460 -0.058 0.000 1.217 151 W HN 0.947 nan 8.180 nan 0.000 0.565 152 c N 5.123 123.202 118.600 -0.868 0.000 4.259 152 c HA -0.310 4.260 4.570 0.000 0.000 0.294 152 c C 2.059 175.875 174.090 -0.456 0.000 1.459 152 c CA 2.006 57.799 56.329 -0.894 0.000 2.016 152 c CB -2.546 38.963 42.510 -1.669 0.000 1.274 152 c HN 0.936 nan 8.230 nan 0.000 0.792 153 T N -4.509 109.893 114.554 -0.253 0.000 3.044 153 T HA 0.311 4.662 4.350 0.000 0.000 0.255 153 T C 0.610 175.255 174.700 -0.092 0.000 1.073 153 T CA 1.297 63.314 62.100 -0.138 0.000 1.125 153 T CB 0.431 69.256 68.868 -0.072 0.000 0.908 153 T HN 0.797 nan 8.240 nan 0.000 0.480 154 T N -0.763 113.742 114.554 -0.081 0.000 2.889 154 T HA 0.495 4.845 4.350 0.000 0.000 0.315 154 T C 0.371 175.037 174.700 -0.057 0.000 1.291 154 T CA 0.295 62.361 62.100 -0.056 0.000 1.028 154 T CB 0.983 69.833 68.868 -0.029 0.000 1.235 154 T HN 0.873 nan 8.240 nan 0.000 0.491 155 G N 1.273 110.037 108.800 -0.060 0.000 2.321 155 G HA2 0.187 4.148 3.960 0.000 0.000 0.287 155 G HA3 0.187 4.148 3.960 0.000 0.000 0.287 155 G C 0.171 175.034 174.900 -0.062 0.000 1.018 155 G CA 0.510 45.572 45.100 -0.063 0.000 0.855 155 G HN 1.359 nan 8.290 nan 0.000 0.507 156 A N -1.557 121.214 122.820 -0.083 0.000 2.587 156 A HA 0.918 5.239 4.320 0.000 0.000 0.293 156 A C -0.196 177.337 177.584 -0.086 0.000 1.087 156 A CA 0.486 52.470 52.037 -0.087 0.000 0.692 156 A CB 1.603 20.517 19.000 -0.142 0.000 1.291 156 A HN 1.598 nan 8.150 nan 0.000 0.407 157 S N -0.595 115.083 115.700 -0.037 0.000 2.503 157 S HA 0.563 5.033 4.470 0.000 0.000 0.301 157 S C 0.888 175.551 174.600 0.104 0.000 1.087 157 S CA 0.323 58.530 58.200 0.011 0.000 1.042 157 S CB 1.101 64.319 63.200 0.031 0.000 1.043 157 S HN 1.444 nan 8.310 nan 0.000 0.489 158 T N 0.085 114.687 114.554 0.080 0.000 3.144 158 T HA 0.181 4.532 4.350 0.000 0.000 0.249 158 T C 0.114 174.893 174.700 0.132 0.000 1.089 158 T CA -0.226 61.983 62.100 0.182 0.000 0.989 158 T CB -0.216 68.689 68.868 0.062 0.000 0.992 158 T HN 0.487 nan 8.240 nan 0.000 0.540 159 D N 2.432 122.845 120.400 0.021 0.000 2.316 159 D HA 0.264 4.904 4.640 0.000 0.000 0.245 159 D C -1.781 174.264 176.300 -0.424 0.000 1.171 159 D CA -2.578 51.331 54.000 -0.151 0.000 0.856 159 D CB 1.981 42.729 40.800 -0.087 0.000 1.090 159 D HN -0.025 nan 8.370 nan 0.000 0.476 160 P HA -0.075 nan 4.420 nan 0.000 0.221 160 P C 1.078 178.122 177.300 -0.427 0.000 1.145 160 P CA 0.722 63.137 63.100 -1.142 0.000 0.795 160 P CB 0.232 31.494 31.700 -0.731 0.000 0.775 161 c N -1.660 116.795 118.600 -0.242 0.000 2.500 161 c HA 0.086 4.656 4.570 0.000 0.000 0.273 161 c C 0.925 174.974 174.090 -0.069 0.000 1.428 161 c CA -0.092 56.175 56.329 -0.103 0.000 1.766 161 c CB -1.429 41.038 42.510 -0.070 0.000 1.817 161 c HN 0.214 nan 8.230 nan 0.000 0.543 162 D N 0.963 121.320 120.400 -0.071 0.000 2.264 162 D HA 0.086 4.726 4.640 0.000 0.000 0.249 162 D C 1.066 177.346 176.300 -0.032 0.000 1.070 162 D CA -0.098 53.879 54.000 -0.039 0.000 0.912 162 D CB 0.524 41.313 40.800 -0.018 0.000 1.193 162 D HN 0.233 nan 8.370 nan 0.000 0.427 163 E N 0.017 120.170 120.200 -0.078 0.000 2.333 163 E HA -0.096 4.254 4.350 0.000 0.000 0.198 163 E C 1.133 177.692 176.600 -0.067 0.000 1.007 163 E CA 0.914 57.234 56.400 -0.133 0.000 0.845 163 E CB 0.020 29.624 29.700 -0.160 0.000 0.766 163 E HN 0.506 nan 8.360 nan 0.000 0.507 164 T N -2.294 112.254 114.554 -0.011 0.000 3.214 164 T HA 0.031 4.381 4.350 0.000 0.000 0.264 164 T C 0.305 175.053 174.700 0.079 0.000 1.012 164 T CA -0.666 61.445 62.100 0.019 0.000 0.901 164 T CB -0.570 68.288 68.868 -0.018 0.000 1.070 164 T HN -0.064 nan 8.240 nan 0.000 0.561 165 Y N 2.559 122.840 120.300 -0.032 0.000 2.721 165 Y HA 0.195 4.745 4.550 0.000 0.000 0.329 165 Y C 1.554 177.475 175.900 0.036 0.000 1.211 165 Y CA -1.585 56.508 58.100 -0.011 0.000 1.512 165 Y CB 0.228 38.684 38.460 -0.007 0.000 1.249 165 Y HN 0.523 nan 8.280 nan 0.000 0.549 166 c N 4.168 122.557 118.600 -0.351 0.000 2.618 166 c HA 0.655 5.225 4.570 0.000 0.000 0.264 166 c C 1.054 174.995 174.090 -0.248 0.000 1.334 166 c CA 0.062 56.239 56.329 -0.252 0.000 1.731 166 c CB -1.547 40.746 42.510 -0.361 0.000 1.852 166 c HN 1.418 nan 8.230 nan 0.000 0.566 167 G N 0.873 108.988 108.800 -1.141 0.000 2.661 167 G HA2 0.007 3.967 3.960 0.000 0.000 0.685 167 G HA3 0.007 3.967 3.960 0.000 0.000 0.685 167 G C 0.437 175.249 174.900 -0.146 0.000 1.298 167 G CA 0.248 44.922 45.100 -0.708 0.000 0.855 167 G HN 1.193 nan 8.290 nan 0.000 0.560 168 S N -0.622 115.108 115.700 0.050 0.000 2.489 168 S HA 0.583 5.053 4.470 0.000 0.000 0.228 168 S C 1.095 175.765 174.600 0.116 0.000 0.995 168 S CA 1.750 60.055 58.200 0.175 0.000 0.934 168 S CB 0.150 63.422 63.200 0.121 0.000 0.771 168 S HN 2.503 nan 8.310 nan 0.000 0.522 169 A N 0.072 122.809 122.820 -0.138 0.000 2.597 169 A HA 0.750 5.070 4.320 0.000 0.000 0.292 169 A C -0.547 176.365 177.584 -1.120 0.000 1.057 169 A CA -0.537 51.090 52.037 -0.684 0.000 0.674 169 A CB 0.149 18.915 19.000 -0.390 0.000 1.278 169 A HN 0.995 nan 8.150 nan 0.000 0.416 170 A N 0.586 122.348 122.820 -1.764 0.000 2.546 170 A HA 0.488 4.808 4.320 0.000 0.000 0.243 170 A C 0.679 177.821 177.584 -0.736 0.000 1.063 170 A CA 1.138 52.349 52.037 -1.376 0.000 0.757 170 A CB -0.756 17.605 19.000 -1.066 0.000 0.991 170 A HN 1.473 nan 8.150 nan 0.000 0.503 171 E N 0.954 120.772 120.200 -0.636 0.000 2.722 171 E HA -0.262 4.088 4.350 0.000 0.000 0.265 171 E C 1.220 177.595 176.600 -0.374 0.000 1.081 171 E CA 0.722 56.802 56.400 -0.534 0.000 0.781 171 E CB -2.058 27.340 29.700 -0.503 0.000 1.372 171 E HN 1.055 nan 8.360 nan 0.000 0.423 172 S N -0.555 114.941 115.700 -0.341 0.000 2.423 172 S HA -0.123 4.347 4.470 0.000 0.000 0.231 172 S C 0.832 175.336 174.600 -0.160 0.000 1.014 172 S CA 0.634 58.703 58.200 -0.220 0.000 0.965 172 S CB 0.199 63.291 63.200 -0.180 0.000 0.785 172 S HN 0.184 nan 8.310 nan 0.000 0.495 173 E N 1.801 121.887 120.200 -0.190 0.000 2.338 173 E HA 0.267 4.617 4.350 0.000 0.000 0.272 173 E C 0.635 177.154 176.600 -0.135 0.000 1.029 173 E CA -0.185 56.132 56.400 -0.138 0.000 0.872 173 E CB 0.857 30.468 29.700 -0.148 0.000 1.015 173 E HN 0.400 nan 8.360 nan 0.000 0.417 174 K N 2.000 122.367 120.400 -0.055 0.000 2.103 174 K HA -0.212 4.108 4.320 0.000 0.000 0.207 174 K C 1.427 177.971 176.600 -0.094 0.000 1.048 174 K CA 1.520 57.774 56.287 -0.054 0.000 0.930 174 K CB 0.125 32.629 32.500 0.005 0.000 0.716 174 K HN 0.328 nan 8.250 nan 0.000 0.444 175 E N -0.167 119.972 120.200 -0.102 0.000 2.072 175 E HA -0.132 4.218 4.350 0.000 0.000 0.191 175 E C 2.126 178.628 176.600 -0.164 0.000 0.985 175 E CA 1.841 58.167 56.400 -0.124 0.000 0.801 175 E CB -0.318 29.300 29.700 -0.136 0.000 0.750 175 E HN 0.458 nan 8.360 nan 0.000 0.452 176 T N -0.855 113.546 114.554 -0.254 0.000 2.857 176 T HA -0.085 4.265 4.350 0.000 0.000 0.266 176 T C 1.881 176.296 174.700 -0.475 0.000 1.048 176 T CA 1.145 62.984 62.100 -0.435 0.000 1.139 176 T CB -0.122 68.277 68.868 -0.782 0.000 0.874 176 T HN 0.044 nan 8.240 nan 0.000 0.455 177 K N 1.613 121.794 120.400 -0.365 0.000 2.057 177 K HA 0.030 4.350 4.320 0.000 0.000 0.207 177 K C 2.584 179.087 176.600 -0.162 0.000 1.049 177 K CA 1.196 57.312 56.287 -0.286 0.000 0.931 177 K CB -0.643 31.729 32.500 -0.213 0.000 0.714 177 K HN 0.392 nan 8.250 nan 0.000 0.440 178 A N 1.309 124.066 122.820 -0.105 0.000 1.902 178 A HA -0.151 4.169 4.320 0.000 0.000 0.217 178 A C 2.037 179.646 177.584 0.042 0.000 1.181 178 A CA 1.336 53.359 52.037 -0.022 0.000 0.623 178 A CB -0.629 18.358 19.000 -0.022 0.000 0.818 178 A HN 0.388 nan 8.150 nan 0.000 0.443 179 L N -0.224 121.021 121.223 0.036 0.000 2.027 179 L HA -0.018 4.323 4.340 0.000 0.000 0.206 179 L C 2.688 179.623 176.870 0.107 0.000 1.074 179 L CA 2.227 57.153 54.840 0.142 0.000 0.745 179 L CB -1.155 41.057 42.059 0.255 0.000 0.898 179 L HN 0.349 nan 8.230 nan 0.000 0.433 180 A N -0.870 121.912 122.820 -0.064 0.000 1.902 180 A HA -0.217 4.103 4.320 0.000 0.000 0.217 180 A C 2.017 179.628 177.584 0.044 0.000 1.181 180 A CA 1.792 53.684 52.037 -0.241 0.000 0.623 180 A CB -0.846 17.761 19.000 -0.655 0.000 0.818 180 A HN 0.510 nan 8.150 nan 0.000 0.443 181 D N -1.038 119.370 120.400 0.013 0.000 2.104 181 D HA -0.166 4.474 4.640 0.000 0.000 0.194 181 D C 1.624 177.979 176.300 0.092 0.000 0.994 181 D CA 1.454 55.485 54.000 0.052 0.000 0.830 181 D CB -0.468 40.350 40.800 0.030 0.000 0.959 181 D HN 0.471 nan 8.370 nan 0.000 0.452 182 F N 1.202 121.155 119.950 0.005 0.000 2.102 182 F HA -0.135 4.393 4.527 0.000 0.000 0.298 182 F C 2.245 178.030 175.800 -0.026 0.000 1.105 182 F CA 1.226 59.221 58.000 -0.008 0.000 1.239 182 F CB -0.201 38.804 39.000 0.009 0.000 0.991 182 F HN -0.104 nan 8.300 nan 0.000 0.474 183 I N 0.049 120.688 120.570 0.115 0.000 2.226 183 I HA -0.286 3.884 4.170 0.000 0.000 0.245 183 I C 2.498 178.603 176.117 -0.020 0.000 1.100 183 I CA 1.303 62.614 61.300 0.018 0.000 1.374 183 I CB -0.587 37.502 38.000 0.149 0.000 1.057 183 I HN 0.113 nan 8.210 nan 0.000 0.413 184 R N 0.729 121.291 120.500 0.104 0.000 2.120 184 R HA -0.128 4.213 4.340 0.000 0.000 0.234 184 R C 1.775 178.039 176.300 -0.060 0.000 1.123 184 R CA 1.162 57.291 56.100 0.048 0.000 0.975 184 R CB -0.323 30.056 30.300 0.131 0.000 0.866 184 R HN 0.418 nan 8.270 nan 0.000 0.446 185 N N 0.494 119.115 118.700 -0.131 0.000 2.494 185 N HA -0.027 4.713 4.740 0.000 0.000 0.182 185 N C -0.340 175.024 175.510 -0.243 0.000 1.076 185 N CA 0.628 53.571 53.050 -0.179 0.000 0.908 185 N CB 0.174 38.540 38.487 -0.201 0.000 0.967 185 N HN 0.175 nan 8.380 nan 0.000 0.449 186 N N 0.167 118.686 118.700 -0.302 0.000 2.573 186 N HA 0.018 4.758 4.740 0.000 0.000 0.262 186 N C 0.407 175.852 175.510 -0.107 0.000 1.029 186 N CA 0.069 52.968 53.050 -0.251 0.000 0.882 186 N CB 1.693 39.896 38.487 -0.474 0.000 1.204 186 N HN -0.011 nan 8.380 nan 0.000 0.519 187 S N 0.946 116.632 115.700 -0.025 0.000 2.429 187 S HA -0.366 4.105 4.470 0.000 0.000 0.279 187 S C 1.509 176.124 174.600 0.024 0.000 1.375 187 S CA 2.375 60.571 58.200 -0.006 0.000 1.469 187 S CB -1.217 61.979 63.200 -0.007 0.000 1.926 187 S HN 0.656 nan 8.310 nan 0.000 0.772 188 S N 0.766 116.496 115.700 0.050 0.000 2.497 188 S HA 0.442 4.912 4.470 0.000 0.000 0.221 188 S C 0.631 175.310 174.600 0.132 0.000 1.037 188 S CA 0.037 58.292 58.200 0.093 0.000 0.920 188 S CB -0.348 62.931 63.200 0.132 0.000 0.800 188 S HN 0.643 nan 8.310 nan 0.000 0.505 189 I N 2.971 123.630 120.570 0.149 0.000 2.421 189 I HA 0.228 4.398 4.170 0.000 0.000 0.291 189 I C 0.837 177.054 176.117 0.167 0.000 1.089 189 I CA -0.422 61.005 61.300 0.213 0.000 1.354 189 I CB 0.982 39.129 38.000 0.245 0.000 1.413 189 I HN 0.106 nan 8.210 nan 0.000 0.513 190 K N 4.953 125.467 120.400 0.189 0.000 2.348 190 K HA 0.394 4.714 4.320 0.000 0.000 0.194 190 K C 0.230 177.006 176.600 0.294 0.000 1.052 190 K CA 0.233 56.641 56.287 0.200 0.000 1.004 190 K CB 0.819 33.423 32.500 0.174 0.000 0.873 190 K HN 0.630 nan 8.250 nan 0.000 0.523 191 A N 0.574 123.578 122.820 0.307 0.000 2.515 191 A HA 0.596 4.916 4.320 0.000 0.000 0.298 191 A C -1.993 175.851 177.584 0.434 0.000 1.059 191 A CA -0.637 51.627 52.037 0.378 0.000 0.698 191 A CB 1.235 20.449 19.000 0.357 0.000 1.289 191 A HN 0.142 nan 8.150 nan 0.000 0.404 192 Y N 1.843 122.330 120.300 0.310 0.000 2.331 192 Y HA 0.709 5.259 4.550 0.000 0.000 0.334 192 Y C -1.541 174.577 175.900 0.364 0.000 0.960 192 Y CA -0.936 57.371 58.100 0.346 0.000 1.130 192 Y CB 1.382 39.990 38.460 0.247 0.000 1.164 192 Y HN 0.588 nan 8.280 nan 0.000 0.458 193 L N 6.170 127.258 121.223 -0.226 0.000 2.376 193 L HA 0.536 4.876 4.340 0.000 0.000 0.275 193 L C -0.468 176.207 176.870 -0.325 0.000 0.987 193 L CA -0.793 53.990 54.840 -0.094 0.000 0.828 193 L CB 2.227 44.300 42.059 0.025 0.000 1.249 193 L HN 0.643 nan 8.230 nan 0.000 0.409 194 T N 4.351 118.816 114.554 -0.149 0.000 2.809 194 T HA 0.583 4.934 4.350 0.000 0.000 0.284 194 T C -0.578 174.235 174.700 0.189 0.000 0.992 194 T CA -0.447 61.611 62.100 -0.070 0.000 0.957 194 T CB 0.601 69.412 68.868 -0.096 0.000 0.942 194 T HN 0.239 nan 8.240 nan 0.000 0.439 195 I N 6.305 126.950 120.570 0.124 0.000 2.321 195 I HA 0.442 4.612 4.170 0.000 0.000 0.291 195 I C 0.665 176.853 176.117 0.119 0.000 0.998 195 I CA -0.487 60.916 61.300 0.172 0.000 1.227 195 I CB 0.803 38.870 38.000 0.111 0.000 1.368 195 I HN 0.713 nan 8.210 nan 0.000 0.466 196 H N 3.337 122.513 119.070 0.176 0.000 2.906 196 H HA 0.699 5.256 4.556 0.000 0.000 0.337 196 H C -0.406 175.079 175.328 0.261 0.000 1.257 196 H CA -0.632 55.549 56.048 0.221 0.000 1.192 196 H CB 2.593 32.474 29.762 0.198 0.000 1.912 196 H HN 0.620 nan 8.280 nan 0.000 0.573 197 S N -0.127 115.853 115.700 0.467 0.000 2.596 197 S HA 0.518 4.988 4.470 0.000 0.000 0.270 197 S C -1.497 173.360 174.600 0.428 0.000 1.155 197 S CA -0.867 57.574 58.200 0.401 0.000 0.827 197 S CB 1.865 65.317 63.200 0.420 0.000 1.130 197 S HN 0.632 nan 8.310 nan 0.000 0.467 198 Y N -1.438 118.913 120.300 0.085 0.000 2.686 198 Y HA 0.931 5.482 4.550 0.000 0.000 0.330 198 Y C 0.761 176.606 175.900 -0.092 0.000 1.082 198 Y CA -0.791 57.291 58.100 -0.031 0.000 1.158 198 Y CB 1.211 39.581 38.460 -0.150 0.000 1.333 198 Y HN 0.784 nan 8.280 nan 0.000 0.519 199 S N -1.740 113.947 115.700 -0.020 0.000 4.452 199 S HA -0.130 4.340 4.470 0.000 0.000 0.076 199 S C -0.537 173.914 174.600 -0.247 0.000 0.859 199 S CA 0.080 58.193 58.200 -0.145 0.000 0.979 199 S CB -0.943 62.097 63.200 -0.267 0.000 0.500 199 S HN 0.796 nan 8.310 nan 0.000 0.778 200 Q N 0.193 119.751 119.800 -0.403 0.000 2.456 200 Q HA -0.133 4.207 4.340 0.000 0.000 0.325 200 Q C -0.710 174.756 176.000 -0.891 0.000 1.453 200 Q CA 1.100 56.243 55.803 -1.099 0.000 0.848 200 Q CB -1.255 26.948 28.738 -0.891 0.000 1.123 200 Q HN 0.637 nan 8.270 nan 0.000 0.374 201 M N 0.817 120.166 119.600 -0.417 0.000 2.550 201 M HA 0.614 5.095 4.480 0.000 0.000 0.292 201 M C -0.576 175.756 176.300 0.053 0.000 1.221 201 M CA -0.772 54.480 55.300 -0.081 0.000 0.873 201 M CB 2.192 34.712 32.600 -0.134 0.000 1.727 201 M HN 0.156 nan 8.290 nan 0.000 0.459 202 I N 3.184 123.765 120.570 0.018 0.000 2.382 202 I HA 0.388 4.559 4.170 0.000 0.000 0.286 202 I C -1.295 174.808 176.117 -0.022 0.000 1.002 202 I CA -0.703 60.472 61.300 -0.209 0.000 1.135 202 I CB 1.205 38.935 38.000 -0.451 0.000 1.288 202 I HN 0.417 nan 8.210 nan 0.000 0.448 203 L N 7.657 128.867 121.223 -0.023 0.000 2.334 203 L HA 0.557 4.897 4.340 0.000 0.000 0.272 203 L C -0.458 176.489 176.870 0.127 0.000 1.020 203 L CA -0.476 54.337 54.840 -0.046 0.000 0.812 203 L CB 0.988 42.965 42.059 -0.137 0.000 1.264 203 L HN 0.441 nan 8.230 nan 0.000 0.439 204 Y N -0.309 119.984 120.300 -0.012 0.000 2.669 204 Y HA 0.845 5.395 4.550 0.000 0.000 0.335 204 Y C -2.897 172.830 175.900 -0.288 0.000 1.116 204 Y CA -3.474 54.517 58.100 -0.181 0.000 1.081 204 Y CB 0.293 38.587 38.460 -0.277 0.000 1.297 204 Y HN 0.315 nan 8.280 nan 0.000 0.484 205 P HA 0.120 nan 4.420 nan 0.000 0.269 205 P C -1.453 175.562 177.300 -0.475 0.000 1.215 205 P CA 0.437 63.182 63.100 -0.592 0.000 0.780 205 P CB 0.298 31.249 31.700 -1.249 0.000 0.898 206 Y N -0.423 119.697 120.300 -0.301 0.000 2.528 206 Y HA 0.326 4.876 4.550 0.000 0.000 0.335 206 Y C 1.594 177.301 175.900 -0.322 0.000 1.093 206 Y CA 0.170 58.049 58.100 -0.369 0.000 1.134 206 Y CB 1.707 39.836 38.460 -0.551 0.000 1.253 206 Y HN 0.244 nan 8.280 nan 0.000 0.478 207 S N -0.319 115.335 115.700 -0.078 0.000 2.524 207 S HA -0.059 4.412 4.470 0.000 0.000 0.222 207 S C 1.152 175.720 174.600 -0.053 0.000 1.040 207 S CA -0.069 58.079 58.200 -0.087 0.000 0.915 207 S CB -0.047 63.136 63.200 -0.029 0.000 0.831 207 S HN 0.763 nan 8.310 nan 0.000 0.492 208 Y N 1.846 122.155 120.300 0.016 0.000 2.546 208 Y HA 0.532 5.082 4.550 0.000 0.000 0.287 208 Y C 0.125 175.966 175.900 -0.098 0.000 1.158 208 Y CA -0.267 57.817 58.100 -0.027 0.000 1.307 208 Y CB -0.219 38.262 38.460 0.034 0.000 1.036 208 Y HN 0.058 nan 8.280 nan 0.000 0.532 209 D N -2.065 118.172 120.400 -0.272 0.000 2.648 209 D HA 0.166 4.806 4.640 0.000 0.000 0.244 209 D C -0.663 175.486 176.300 -0.252 0.000 1.244 209 D CA -0.943 52.919 54.000 -0.230 0.000 0.772 209 D CB 0.362 41.050 40.800 -0.188 0.000 1.379 209 D HN -0.047 nan 8.370 nan 0.000 0.428 210 Y N 0.739 120.996 120.300 -0.072 0.000 2.632 210 Y HA 0.030 4.580 4.550 0.000 0.000 0.301 210 Y C 1.014 176.881 175.900 -0.055 0.000 1.172 210 Y CA 0.218 58.285 58.100 -0.055 0.000 1.328 210 Y CB 0.079 38.517 38.460 -0.036 0.000 1.016 210 Y HN 0.166 nan 8.280 nan 0.000 0.529 211 K N 1.083 121.500 120.400 0.029 0.000 2.414 211 K HA 0.167 4.487 4.320 0.000 0.000 0.272 211 K C -0.641 176.003 176.600 0.073 0.000 0.993 211 K CA -0.113 56.177 56.287 0.006 0.000 0.964 211 K CB 0.701 33.142 32.500 -0.098 0.000 0.925 211 K HN 0.135 nan 8.250 nan 0.000 0.487 212 L N 3.445 124.725 121.223 0.096 0.000 2.334 212 L HA 0.352 4.692 4.340 0.000 0.000 0.277 212 L C -1.760 175.212 176.870 0.170 0.000 1.075 212 L CA -2.526 52.389 54.840 0.125 0.000 0.804 212 L CB 1.065 43.176 42.059 0.086 0.000 1.174 212 L HN 0.678 nan 8.230 nan 0.000 0.438 213 P HA -0.018 nan 4.420 nan 0.000 0.272 213 P C 0.262 177.602 177.300 0.066 0.000 1.223 213 P CA -0.242 62.869 63.100 0.017 0.000 0.784 213 P CB 0.880 32.268 31.700 -0.520 0.000 0.923 214 E N 3.208 123.492 120.200 0.141 0.000 2.085 214 E HA -0.227 4.123 4.350 0.000 0.000 0.194 214 E C 0.654 177.284 176.600 0.050 0.000 0.994 214 E CA 1.784 58.243 56.400 0.098 0.000 0.801 214 E CB -0.373 29.391 29.700 0.107 0.000 0.743 214 E HN 0.697 nan 8.360 nan 0.000 0.453 215 N N 0.112 118.833 118.700 0.034 0.000 2.378 215 N HA -0.003 4.737 4.740 0.000 0.000 0.243 215 N C 1.074 176.525 175.510 -0.097 0.000 1.137 215 N CA 0.129 53.163 53.050 -0.025 0.000 0.862 215 N CB -0.061 38.397 38.487 -0.048 0.000 1.116 215 N HN 0.023 nan 8.380 nan 0.000 0.499 216 N N 1.729 120.387 118.700 -0.070 0.000 2.061 216 N HA -0.265 4.475 4.740 0.000 0.000 0.193 216 N C 1.799 177.252 175.510 -0.094 0.000 1.030 216 N CA 2.002 55.009 53.050 -0.072 0.000 0.856 216 N CB -0.191 38.325 38.487 0.048 0.000 1.023 216 N HN 0.472 nan 8.380 nan 0.000 0.424 217 A N 0.262 123.062 122.820 -0.033 0.000 1.902 217 A HA -0.169 4.151 4.320 0.000 0.000 0.217 217 A C 2.176 179.729 177.584 -0.051 0.000 1.181 217 A CA 1.702 53.731 52.037 -0.014 0.000 0.623 217 A CB -0.891 18.118 19.000 0.015 0.000 0.818 217 A HN 0.621 nan 8.150 nan 0.000 0.443 218 E N -0.080 120.086 120.200 -0.057 0.000 2.051 218 E HA -0.159 4.191 4.350 0.000 0.000 0.192 218 E C 1.943 178.460 176.600 -0.137 0.000 0.991 218 E CA 1.108 57.480 56.400 -0.047 0.000 0.799 218 E CB -0.212 29.500 29.700 0.020 0.000 0.748 218 E HN 0.622 nan 8.360 nan 0.000 0.449 219 L N 1.204 122.274 121.223 -0.254 0.000 2.131 219 L HA -0.178 4.162 4.340 0.000 0.000 0.210 219 L C 2.685 179.280 176.870 -0.458 0.000 1.092 219 L CA 0.967 55.557 54.840 -0.416 0.000 0.759 219 L CB -0.601 40.914 42.059 -0.905 0.000 0.903 219 L HN 0.312 nan 8.230 nan 0.000 0.435 220 N N 0.277 118.754 118.700 -0.371 0.000 2.171 220 N HA -0.170 4.570 4.740 0.000 0.000 0.184 220 N C 1.522 176.970 175.510 -0.104 0.000 1.021 220 N CA 1.095 54.106 53.050 -0.065 0.000 0.854 220 N CB 0.044 38.616 38.487 0.141 0.000 0.994 220 N HN 0.341 nan 8.380 nan 0.000 0.426 221 N N 1.460 120.095 118.700 -0.109 0.000 2.120 221 N HA -0.152 4.588 4.740 0.000 0.000 0.188 221 N C 1.778 177.158 175.510 -0.217 0.000 1.024 221 N CA 0.540 53.517 53.050 -0.122 0.000 0.852 221 N CB -0.538 37.916 38.487 -0.055 0.000 1.003 221 N HN 0.278 nan 8.380 nan 0.000 0.424 222 L N 1.087 122.156 121.223 -0.258 0.000 2.056 222 L HA 0.045 4.385 4.340 0.000 0.000 0.207 222 L C 2.085 178.727 176.870 -0.381 0.000 1.078 222 L CA 1.460 56.102 54.840 -0.330 0.000 0.749 222 L CB -0.964 40.850 42.059 -0.409 0.000 0.901 222 L HN 0.107 nan 8.230 nan 0.000 0.433 223 A N -0.360 122.217 122.820 -0.404 0.000 1.902 223 A HA -0.252 4.068 4.320 0.000 0.000 0.217 223 A C 2.457 179.546 177.584 -0.824 0.000 1.181 223 A CA 1.892 53.596 52.037 -0.555 0.000 0.623 223 A CB -0.673 18.159 19.000 -0.279 0.000 0.818 223 A HN 0.521 nan 8.150 nan 0.000 0.443 224 K N -0.189 119.592 120.400 -1.032 0.000 2.063 224 K HA -0.148 4.172 4.320 0.000 0.000 0.208 224 K C 2.073 178.365 176.600 -0.513 0.000 1.048 224 K CA 1.442 57.153 56.287 -0.960 0.000 0.928 224 K CB -0.339 31.852 32.500 -0.515 0.000 0.713 224 K HN 0.363 nan 8.250 nan 0.000 0.442 225 A N 0.716 123.265 122.820 -0.452 0.000 1.969 225 A HA -0.003 4.317 4.320 0.000 0.000 0.218 225 A C 2.244 179.361 177.584 -0.779 0.000 1.169 225 A CA 1.571 53.306 52.037 -0.503 0.000 0.635 225 A CB -0.533 18.247 19.000 -0.368 0.000 0.810 225 A HN 0.492 nan 8.150 nan 0.000 0.445 226 A N -0.037 122.378 122.820 -0.675 0.000 1.929 226 A HA 0.066 4.386 4.320 0.000 0.000 0.216 226 A C 2.249 179.574 177.584 -0.431 0.000 1.176 226 A CA 1.768 53.457 52.037 -0.581 0.000 0.628 226 A CB -1.035 17.727 19.000 -0.395 0.000 0.816 226 A HN 1.093 nan 8.150 nan 0.000 0.444 227 V N -1.669 118.013 119.914 -0.387 0.000 2.667 227 V HA -0.108 4.012 4.120 0.000 0.000 0.252 227 V C 2.104 178.080 176.094 -0.196 0.000 1.065 227 V CA 2.282 64.423 62.300 -0.265 0.000 1.083 227 V CB -0.789 30.982 31.823 -0.087 0.000 0.692 227 V HN 0.532 nan 8.190 nan 0.000 0.468 228 K N 0.782 121.045 120.400 -0.229 0.000 2.057 228 K HA -0.236 4.084 4.320 0.000 0.000 0.206 228 K C 2.258 178.753 176.600 -0.175 0.000 1.050 228 K CA 1.859 58.046 56.287 -0.166 0.000 0.935 228 K CB -0.160 32.237 32.500 -0.171 0.000 0.715 228 K HN 0.562 nan 8.250 nan 0.000 0.439 229 E N 1.147 121.187 120.200 -0.266 0.000 2.077 229 E HA -0.194 4.156 4.350 0.000 0.000 0.193 229 E C 1.927 178.443 176.600 -0.141 0.000 0.989 229 E CA 1.147 57.429 56.400 -0.197 0.000 0.800 229 E CB -0.285 29.261 29.700 -0.257 0.000 0.746 229 E HN 0.403 nan 8.360 nan 0.000 0.452 230 L N -0.312 120.804 121.223 -0.178 0.000 2.083 230 L HA -0.070 4.270 4.340 0.000 0.000 0.209 230 L C 2.185 178.993 176.870 -0.104 0.000 1.083 230 L CA 1.598 56.339 54.840 -0.164 0.000 0.752 230 L CB -0.380 41.497 42.059 -0.303 0.000 0.899 230 L HN 0.270 nan 8.230 nan 0.000 0.433 231 A N -0.853 121.919 122.820 -0.081 0.000 2.172 231 A HA -0.149 4.171 4.320 0.000 0.000 0.216 231 A C 2.230 179.794 177.584 -0.033 0.000 1.154 231 A CA 1.491 53.516 52.037 -0.020 0.000 0.701 231 A CB -0.962 18.038 19.000 0.000 0.000 0.789 231 A HN 0.639 nan 8.150 nan 0.000 0.465 232 T N -2.602 111.912 114.554 -0.066 0.000 2.995 232 T HA -0.057 4.293 4.350 0.000 0.000 0.269 232 T C 1.644 176.272 174.700 -0.119 0.000 1.091 232 T CA 1.321 63.380 62.100 -0.070 0.000 1.128 232 T CB -0.255 68.574 68.868 -0.064 0.000 0.891 232 T HN 0.156 nan 8.240 nan 0.000 0.492 233 L N -0.422 120.680 121.223 -0.203 0.000 2.049 233 L HA 0.264 4.604 4.340 0.000 0.000 0.203 233 L C 1.211 177.753 176.870 -0.547 0.000 1.074 233 L CA 1.516 56.073 54.840 -0.472 0.000 0.749 233 L CB -0.317 41.348 42.059 -0.657 0.000 0.907 233 L HN 0.308 nan 8.230 nan 0.000 0.439 234 Y N -1.387 118.926 120.300 0.021 0.000 2.672 234 Y HA 0.491 5.041 4.550 0.000 0.000 0.252 234 Y C 1.437 177.355 175.900 0.029 0.000 1.132 234 Y CA -0.304 57.812 58.100 0.026 0.000 1.228 234 Y CB 0.165 38.641 38.460 0.028 0.000 1.310 234 Y HN 0.135 nan 8.280 nan 0.000 0.549 235 G N 0.667 109.541 108.800 0.123 0.000 2.143 235 G HA2 -0.283 3.677 3.960 0.000 0.000 0.249 235 G HA3 -0.283 3.677 3.960 0.000 0.000 0.249 235 G C 0.186 175.152 174.900 0.109 0.000 0.981 235 G CA 0.392 45.547 45.100 0.092 0.000 0.665 235 G HN 0.231 nan 8.290 nan 0.000 0.528 236 T N 1.255 115.898 114.554 0.148 0.000 2.888 236 T HA 0.398 4.748 4.350 0.000 0.000 0.301 236 T C 0.543 175.364 174.700 0.201 0.000 1.001 236 T CA 0.394 62.601 62.100 0.179 0.000 1.147 236 T CB 0.920 69.934 68.868 0.244 0.000 0.931 236 T HN 0.367 nan 8.240 nan 0.000 0.541 237 K N 3.028 123.535 120.400 0.179 0.000 2.263 237 K HA 0.358 4.678 4.320 0.000 0.000 0.272 237 K C -1.086 175.644 176.600 0.215 0.000 1.033 237 K CA -0.531 55.856 56.287 0.167 0.000 0.884 237 K CB 0.834 33.382 32.500 0.080 0.000 1.107 237 K HN 0.482 nan 8.250 nan 0.000 0.460 238 Y N 0.878 121.191 120.300 0.022 0.000 2.420 238 Y HA 0.218 4.768 4.550 0.000 0.000 0.334 238 Y C 0.958 176.885 175.900 0.046 0.000 1.094 238 Y CA -0.689 57.423 58.100 0.021 0.000 1.126 238 Y CB 1.843 40.308 38.460 0.009 0.000 1.217 238 Y HN 0.602 nan 8.280 nan 0.000 0.462 239 T N -0.078 114.537 114.554 0.101 0.000 2.937 239 T HA 0.798 5.148 4.350 0.000 0.000 0.283 239 T C -1.246 173.501 174.700 0.078 0.000 1.012 239 T CA -0.631 61.470 62.100 0.002 0.000 0.997 239 T CB 1.676 70.458 68.868 -0.143 0.000 1.136 239 T HN 0.555 nan 8.240 nan 0.000 0.551 240 Y N -2.581 117.700 120.300 -0.033 0.000 2.624 240 Y HA 0.807 5.357 4.550 0.000 0.000 0.334 240 Y C -0.276 175.596 175.900 -0.046 0.000 1.155 240 Y CA -0.867 57.215 58.100 -0.032 0.000 1.046 240 Y CB 1.103 39.570 38.460 0.011 0.000 1.316 240 Y HN 1.249 nan 8.280 nan 0.000 0.457 241 G N 0.192 109.010 108.800 0.030 0.000 2.341 241 G HA2 0.398 4.358 3.960 0.000 0.000 0.293 241 G HA3 0.398 4.358 3.960 0.000 0.000 0.293 241 G C -3.601 170.802 174.900 -0.828 0.000 1.298 241 G CA -1.250 43.707 45.100 -0.238 0.000 0.868 241 G HN 0.483 nan 8.290 nan 0.000 0.540 242 P HA 0.223 nan 4.420 nan 0.000 0.268 242 P C 1.231 178.271 177.300 -0.434 0.000 1.205 242 P CA 0.728 63.363 63.100 -0.775 0.000 0.771 242 P CB 0.884 32.365 31.700 -0.365 0.000 0.858 243 G N 2.479 111.062 108.800 -0.362 0.000 2.440 243 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 243 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 243 G C 1.502 176.273 174.900 -0.214 0.000 1.154 243 G CA 0.924 45.867 45.100 -0.261 0.000 0.767 243 G HN 0.553 nan 8.290 nan 0.000 0.552 244 A N 0.656 123.360 122.820 -0.194 0.000 1.902 244 A HA -0.029 4.292 4.320 0.000 0.000 0.217 244 A C 2.650 180.208 177.584 -0.043 0.000 1.181 244 A CA 2.789 54.698 52.037 -0.213 0.000 0.623 244 A CB -0.963 17.776 19.000 -0.435 0.000 0.818 244 A HN 0.552 nan 8.150 nan 0.000 0.443 245 T N -4.237 110.330 114.554 0.023 0.000 2.978 245 T HA -0.037 4.313 4.350 0.000 0.000 0.262 245 T C 1.689 176.369 174.700 -0.033 0.000 1.063 245 T CA 1.731 63.886 62.100 0.091 0.000 1.140 245 T CB -0.572 68.329 68.868 0.055 0.000 0.886 245 T HN 0.274 nan 8.240 nan 0.000 0.470 246 T N 1.199 115.678 114.554 -0.126 0.000 3.014 246 T HA 0.358 4.708 4.350 0.000 0.000 0.263 246 T C 1.541 176.119 174.700 -0.204 0.000 1.078 246 T CA 0.673 62.671 62.100 -0.170 0.000 1.135 246 T CB -0.058 68.681 68.868 -0.215 0.000 0.895 246 T HN 0.407 nan 8.240 nan 0.000 0.480 247 I N -1.571 118.840 120.570 -0.265 0.000 3.882 247 I HA 0.311 4.482 4.170 0.000 0.000 0.252 247 I C -0.787 175.108 176.117 -0.370 0.000 1.087 247 I CA -0.514 60.508 61.300 -0.464 0.000 1.764 247 I CB 0.958 38.504 38.000 -0.757 0.000 1.620 247 I HN 0.145 nan 8.210 nan 0.000 0.437 248 Y N -0.729 119.530 120.300 -0.069 0.000 2.732 248 Y HA 0.506 5.056 4.550 0.000 0.000 0.342 248 Y C -3.185 172.643 175.900 -0.119 0.000 1.203 248 Y CA -3.144 54.920 58.100 -0.060 0.000 1.092 248 Y CB -0.935 37.501 38.460 -0.041 0.000 1.345 248 Y HN -0.114 nan 8.280 nan 0.000 0.458 249 P HA 0.465 nan 4.420 nan 0.000 0.269 249 P C -0.874 176.453 177.300 0.044 0.000 1.209 249 P CA 0.305 63.342 63.100 -0.106 0.000 0.776 249 P CB 1.197 32.732 31.700 -0.275 0.000 0.876 250 A N 1.522 124.363 122.820 0.035 0.000 2.512 250 A HA 0.603 4.923 4.320 0.000 0.000 0.290 250 A C -0.477 177.169 177.584 0.103 0.000 1.041 250 A CA -0.499 51.585 52.037 0.079 0.000 0.911 250 A CB 0.678 19.764 19.000 0.144 0.000 1.407 250 A HN 0.591 nan 8.150 nan 0.000 0.398 251 A N 0.934 123.806 122.820 0.087 0.000 2.271 251 A HA 0.774 5.094 4.320 0.000 0.000 0.288 251 A C 1.439 179.118 177.584 0.158 0.000 1.094 251 A CA 0.396 52.515 52.037 0.137 0.000 0.828 251 A CB 0.108 19.125 19.000 0.028 0.000 1.091 251 A HN 2.830 nan 8.150 nan 0.000 0.493 252 G N -0.722 108.216 108.800 0.229 0.000 2.147 252 G HA2 0.078 4.038 3.960 0.000 0.000 0.244 252 G HA3 0.078 4.038 3.960 0.000 0.000 0.244 252 G C 0.678 175.814 174.900 0.392 0.000 1.005 252 G CA 0.575 45.884 45.100 0.347 0.000 0.713 252 G HN 1.797 nan 8.290 nan 0.000 0.515 253 G N -0.359 108.622 108.800 0.301 0.000 2.448 253 G HA2 0.615 4.576 3.960 0.000 0.000 0.285 253 G HA3 0.615 4.576 3.960 0.000 0.000 0.285 253 G C 1.171 176.092 174.900 0.035 0.000 1.176 253 G CA 0.819 46.028 45.100 0.181 0.000 0.852 253 G HN 1.204 nan 8.290 nan 0.000 0.530 254 S N 0.367 115.867 115.700 -0.334 0.000 2.423 254 S HA -0.148 4.322 4.470 0.000 0.000 0.231 254 S C 1.688 176.152 174.600 -0.227 0.000 1.014 254 S CA 1.588 59.370 58.200 -0.697 0.000 0.965 254 S CB -0.170 62.484 63.200 -0.911 0.000 0.785 254 S HN 0.678 nan 8.310 nan 0.000 0.495 255 D N 2.027 122.430 120.400 0.005 0.000 2.117 255 D HA -0.137 4.503 4.640 0.000 0.000 0.198 255 D C 1.194 177.542 176.300 0.079 0.000 0.982 255 D CA 1.335 55.415 54.000 0.134 0.000 0.828 255 D CB -0.848 40.036 40.800 0.141 0.000 0.967 255 D HN 0.274 nan 8.370 nan 0.000 0.464 256 D N -0.263 120.218 120.400 0.135 0.000 2.117 256 D HA -0.099 4.541 4.640 0.000 0.000 0.198 256 D C 1.702 178.207 176.300 0.343 0.000 0.982 256 D CA 0.631 54.787 54.000 0.261 0.000 0.828 256 D CB -0.707 40.397 40.800 0.507 0.000 0.967 256 D HN 0.368 nan 8.370 nan 0.000 0.464 257 W N 2.136 123.511 121.300 0.125 0.000 2.335 257 W HA -0.174 4.486 4.660 0.000 0.000 0.311 257 W C 2.377 178.892 176.519 -0.006 0.000 1.213 257 W CA 2.493 59.892 57.345 0.092 0.000 1.274 257 W CB -0.412 29.106 29.460 0.097 0.000 1.148 257 W HN -0.037 nan 8.180 nan 0.000 0.498 258 A N -0.705 122.017 122.820 -0.163 0.000 1.908 258 A HA -0.278 4.042 4.320 0.000 0.000 0.218 258 A C 1.907 179.302 177.584 -0.315 0.000 1.181 258 A CA 1.808 53.578 52.037 -0.446 0.000 0.627 258 A CB -1.631 17.063 19.000 -0.510 0.000 0.818 258 A HN 0.601 nan 8.150 nan 0.000 0.445 259 Y N 0.797 120.956 120.300 -0.235 0.000 2.242 259 Y HA -0.171 4.379 4.550 0.000 0.000 0.291 259 Y C 1.551 177.346 175.900 -0.175 0.000 1.137 259 Y CA 1.941 59.916 58.100 -0.207 0.000 1.181 259 Y CB -0.056 38.254 38.460 -0.250 0.000 0.989 259 Y HN 0.319 nan 8.280 nan 0.000 0.527 260 D N -0.426 119.947 120.400 -0.045 0.000 2.348 260 D HA -0.117 4.523 4.640 0.000 0.000 0.216 260 D C 1.666 177.794 176.300 -0.286 0.000 0.970 260 D CA 0.674 54.635 54.000 -0.066 0.000 0.889 260 D CB -0.051 40.816 40.800 0.113 0.000 0.912 260 D HN 0.457 nan 8.370 nan 0.000 0.524 261 Q N -0.680 118.832 119.800 -0.480 0.000 2.432 261 Q HA 0.118 4.458 4.340 0.000 0.000 0.205 261 Q C 1.367 177.157 176.000 -0.351 0.000 0.945 261 Q CA 0.796 56.304 55.803 -0.493 0.000 0.924 261 Q CB 0.809 29.098 28.738 -0.749 0.000 1.016 261 Q HN 0.366 nan 8.270 nan 0.000 0.503 262 G N 0.717 109.288 108.800 -0.381 0.000 2.192 262 G HA2 -0.199 3.761 3.960 0.000 0.000 0.193 262 G HA3 -0.199 3.761 3.960 0.000 0.000 0.193 262 G C 0.137 174.842 174.900 -0.324 0.000 0.999 262 G CA -0.387 44.508 45.100 -0.342 0.000 0.659 262 G HN 0.286 nan 8.290 nan 0.000 0.503 263 I N 1.831 122.215 120.570 -0.310 0.000 2.329 263 I HA 0.192 4.362 4.170 0.000 0.000 0.295 263 I C 1.510 177.492 176.117 -0.225 0.000 1.109 263 I CA -0.497 60.701 61.300 -0.170 0.000 1.297 263 I CB 0.972 38.938 38.000 -0.058 0.000 1.433 263 I HN -0.134 nan 8.210 nan 0.000 0.509 264 K N 4.543 124.770 120.400 -0.287 0.000 2.296 264 K HA -0.009 4.311 4.320 0.000 0.000 0.200 264 K C -0.264 176.038 176.600 -0.496 0.000 1.048 264 K CA 0.933 56.943 56.287 -0.461 0.000 0.966 264 K CB -0.063 32.079 32.500 -0.596 0.000 0.754 264 K HN 0.412 nan 8.250 nan 0.000 0.466 265 Y N 0.105 120.429 120.300 0.040 0.000 2.593 265 Y HA 0.277 4.827 4.550 0.000 0.000 0.331 265 Y C 0.015 175.888 175.900 -0.044 0.000 0.986 265 Y CA -0.684 57.395 58.100 -0.035 0.000 1.262 265 Y CB 1.407 39.959 38.460 0.154 0.000 1.098 265 Y HN -0.277 nan 8.280 nan 0.000 0.506 266 S N 4.433 120.006 115.700 -0.212 0.000 2.605 266 S HA 0.793 5.263 4.470 0.000 0.000 0.308 266 S C -1.426 173.008 174.600 -0.276 0.000 1.113 266 S CA -0.412 57.783 58.200 -0.008 0.000 1.049 266 S CB 0.176 63.452 63.200 0.126 0.000 1.001 266 S HN 0.350 nan 8.310 nan 0.000 0.480 267 F N 1.794 121.908 119.950 0.272 0.000 2.578 267 F HA 0.446 4.973 4.527 0.000 0.000 0.311 267 F C 0.408 176.325 175.800 0.196 0.000 1.094 267 F CA -0.601 57.517 58.000 0.198 0.000 0.923 267 F CB 2.438 41.568 39.000 0.216 0.000 1.230 267 F HN 0.305 nan 8.300 nan 0.000 0.450 268 T N 3.560 118.284 114.554 0.285 0.000 2.749 268 T HA 0.478 4.829 4.350 0.000 0.000 0.287 268 T C -0.837 173.961 174.700 0.163 0.000 0.970 268 T CA -0.280 61.940 62.100 0.199 0.000 0.980 268 T CB 0.103 68.967 68.868 -0.006 0.000 0.924 268 T HN 0.134 nan 8.240 nan 0.000 0.456 269 F N 2.649 122.672 119.950 0.122 0.000 2.408 269 F HA 0.352 4.879 4.527 0.000 0.000 0.344 269 F C 0.976 176.863 175.800 0.145 0.000 1.112 269 F CA -0.933 57.140 58.000 0.121 0.000 1.096 269 F CB 1.078 40.109 39.000 0.052 0.000 1.129 269 F HN 0.344 nan 8.300 nan 0.000 0.486 270 E N 5.384 125.723 120.200 0.231 0.000 2.102 270 E HA 0.326 4.676 4.350 0.000 0.000 0.263 270 E C -0.101 176.589 176.600 0.149 0.000 0.894 270 E CA -0.241 56.259 56.400 0.166 0.000 0.746 270 E CB 1.596 31.297 29.700 0.001 0.000 1.129 270 E HN 0.546 nan 8.360 nan 0.000 0.416 271 L N 1.434 122.793 121.223 0.227 0.000 2.682 271 L HA 0.371 4.712 4.340 0.000 0.000 0.209 271 L C 1.286 178.234 176.870 0.129 0.000 1.195 271 L CA -0.774 54.208 54.840 0.237 0.000 0.869 271 L CB 0.142 42.336 42.059 0.225 0.000 1.599 271 L HN 0.250 nan 8.230 nan 0.000 0.518 272 R N 0.445 121.035 120.500 0.150 0.000 2.734 272 R HA 0.011 4.351 4.340 0.000 0.000 0.266 272 R C -0.724 175.648 176.300 0.121 0.000 1.044 272 R CA -0.174 55.987 56.100 0.101 0.000 1.128 272 R CB 0.234 30.601 30.300 0.112 0.000 1.010 272 R HN 0.620 nan 8.270 nan 0.000 0.461 273 D N 0.583 121.009 120.400 0.044 0.000 2.489 273 D HA 0.124 4.764 4.640 0.000 0.000 0.232 273 D C 0.070 176.394 176.300 0.040 0.000 1.230 273 D CA -0.362 53.645 54.000 0.012 0.000 1.101 273 D CB 0.280 41.075 40.800 -0.008 0.000 1.198 273 D HN 0.246 nan 8.370 nan 0.000 0.611 274 K N -1.498 118.897 120.400 -0.009 0.000 2.373 274 K HA 0.439 4.760 4.320 0.000 0.000 0.202 274 K C 0.351 176.972 176.600 0.034 0.000 1.025 274 K CA 0.262 56.571 56.287 0.037 0.000 1.115 274 K CB 1.251 33.736 32.500 -0.024 0.000 0.858 274 K HN 0.621 nan 8.250 nan 0.000 0.525 275 G N 1.341 110.039 108.800 -0.170 0.000 2.273 275 G HA2 -0.200 3.760 3.960 0.000 0.000 0.162 275 G HA3 -0.200 3.760 3.960 0.000 0.000 0.162 275 G C 0.754 175.463 174.900 -0.319 0.000 1.006 275 G CA -0.083 44.846 45.100 -0.286 0.000 0.704 275 G HN 0.189 nan 8.290 nan 0.000 0.487 276 R N -0.482 119.836 120.500 -0.304 0.000 2.070 276 R HA 0.027 4.367 4.340 0.000 0.000 0.233 276 R C 1.881 177.854 176.300 -0.546 0.000 1.137 276 R CA 2.003 57.854 56.100 -0.416 0.000 0.945 276 R CB -0.173 29.845 30.300 -0.470 0.000 0.845 276 R HN 0.507 nan 8.270 nan 0.000 0.430 277 Y N -0.967 119.188 120.300 -0.242 0.000 2.507 277 Y HA 0.236 4.786 4.550 0.000 0.000 0.263 277 Y C 1.551 177.216 175.900 -0.392 0.000 1.093 277 Y CA 0.131 58.089 58.100 -0.237 0.000 1.285 277 Y CB 0.709 39.077 38.460 -0.155 0.000 1.115 277 Y HN 0.454 nan 8.280 nan 0.000 0.533 278 G N 1.161 109.600 108.800 -0.600 0.000 2.561 278 G HA2 -0.388 3.572 3.960 0.000 0.000 0.289 278 G HA3 -0.388 3.572 3.960 0.000 0.000 0.289 278 G C 0.573 174.980 174.900 -0.822 0.000 1.169 278 G CA 0.684 44.952 45.100 -1.387 0.000 0.980 278 G HN 0.206 nan 8.290 nan 0.000 0.550 279 F N 0.773 120.603 119.950 -0.199 0.000 2.407 279 F HA 0.275 4.802 4.527 0.000 0.000 0.299 279 F C 2.091 177.798 175.800 -0.155 0.000 1.097 279 F CA 0.678 58.663 58.000 -0.025 0.000 1.422 279 F CB 0.086 39.096 39.000 0.016 0.000 1.067 279 F HN 0.143 nan 8.300 nan 0.000 0.539 280 I N 1.919 122.469 120.570 -0.034 0.000 3.184 280 I HA 0.099 4.269 4.170 0.000 0.000 0.311 280 I C -0.039 176.039 176.117 -0.064 0.000 1.243 280 I CA -0.515 60.713 61.300 -0.120 0.000 1.393 280 I CB -1.320 36.618 38.000 -0.104 0.000 1.471 280 I HN -0.069 nan 8.210 nan 0.000 0.540 281 L N 6.196 127.412 121.223 -0.010 0.000 2.455 281 L HA 0.289 4.629 4.340 0.000 0.000 0.272 281 L C -1.842 175.054 176.870 0.043 0.000 1.174 281 L CA -0.821 54.031 54.840 0.020 0.000 0.869 281 L CB 0.079 42.222 42.059 0.140 0.000 1.130 281 L HN 0.119 nan 8.230 nan 0.000 0.474 282 P HA 0.039 nan 4.420 nan 0.000 0.269 282 P C -0.102 177.193 177.300 -0.009 0.000 1.209 282 P CA -0.097 62.915 63.100 -0.146 0.000 0.776 282 P CB 0.532 31.998 31.700 -0.389 0.000 0.876 283 E N 0.794 120.981 120.200 -0.021 0.000 2.204 283 E HA -0.146 4.204 4.350 0.000 0.000 0.195 283 E C 1.807 178.329 176.600 -0.130 0.000 0.990 283 E CA 1.515 57.803 56.400 -0.187 0.000 0.821 283 E CB -0.230 29.357 29.700 -0.187 0.000 0.750 283 E HN 0.547 nan 8.360 nan 0.000 0.477 284 S N 0.697 116.340 115.700 -0.095 0.000 2.442 284 S HA -0.184 4.286 4.470 0.000 0.000 0.236 284 S C 1.733 176.283 174.600 -0.083 0.000 1.007 284 S CA 0.866 59.018 58.200 -0.080 0.000 0.965 284 S CB -0.074 63.080 63.200 -0.077 0.000 0.773 284 S HN 0.259 nan 8.310 nan 0.000 0.504 285 Q N -0.048 119.703 119.800 -0.081 0.000 2.319 285 Q HA 0.361 4.701 4.340 0.000 0.000 0.202 285 Q C 1.621 177.583 176.000 -0.063 0.000 0.896 285 Q CA -0.073 55.688 55.803 -0.070 0.000 0.942 285 Q CB -0.102 28.613 28.738 -0.038 0.000 1.083 285 Q HN 0.599 nan 8.270 nan 0.000 0.510 286 I N 1.114 121.640 120.570 -0.073 0.000 2.127 286 I HA -0.348 3.822 4.170 0.000 0.000 0.241 286 I C 2.723 178.712 176.117 -0.214 0.000 1.075 286 I CA 1.378 62.629 61.300 -0.082 0.000 1.334 286 I CB -0.356 37.581 38.000 -0.106 0.000 1.040 286 I HN 0.332 nan 8.210 nan 0.000 0.405 287 Q N 1.603 121.280 119.800 -0.206 0.000 2.061 287 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 287 Q C 2.240 178.040 176.000 -0.333 0.000 0.984 287 Q CA 2.406 57.993 55.803 -0.361 0.000 0.846 287 Q CB -0.156 28.581 28.738 -0.001 0.000 0.902 287 Q HN 0.526 nan 8.270 nan 0.000 0.421 288 A N 0.147 122.862 122.820 -0.175 0.000 1.898 288 A HA -0.110 4.210 4.320 0.000 0.000 0.216 288 A C 2.307 179.893 177.584 0.003 0.000 1.181 288 A CA 1.841 53.819 52.037 -0.098 0.000 0.620 288 A CB -0.874 17.868 19.000 -0.430 0.000 0.819 288 A HN 0.523 nan 8.150 nan 0.000 0.442 289 T N -0.640 113.876 114.554 -0.063 0.000 2.708 289 T HA -0.198 4.152 4.350 0.000 0.000 0.266 289 T C 1.911 176.581 174.700 -0.050 0.000 1.037 289 T CA 1.714 63.816 62.100 0.004 0.000 1.146 289 T CB -0.659 68.233 68.868 0.040 0.000 0.865 289 T HN 0.568 nan 8.240 nan 0.000 0.435 290 C N 1.416 120.578 119.300 -0.231 0.000 2.440 290 C HA 0.018 4.478 4.460 0.000 0.000 0.278 290 C C 2.798 177.643 174.990 -0.242 0.000 1.295 290 C CA 0.178 59.026 59.018 -0.282 0.000 1.738 290 C CB -0.912 26.225 27.740 -1.005 0.000 1.987 290 C HN 0.598 nan 8.230 nan 0.000 0.492 291 E N 1.080 121.112 120.200 -0.280 0.000 2.072 291 E HA -0.203 4.147 4.350 0.000 0.000 0.191 291 E C 2.208 178.858 176.600 0.084 0.000 0.985 291 E CA 1.430 57.853 56.400 0.038 0.000 0.801 291 E CB -0.354 29.433 29.700 0.144 0.000 0.750 291 E HN 0.812 nan 8.360 nan 0.000 0.452 292 E N 0.687 120.933 120.200 0.076 0.000 2.106 292 E HA -0.125 4.225 4.350 0.000 0.000 0.192 292 E C 1.855 178.445 176.600 -0.015 0.000 0.984 292 E CA 1.387 57.804 56.400 0.028 0.000 0.806 292 E CB -0.328 29.429 29.700 0.096 0.000 0.750 292 E HN -0.029 nan 8.360 nan 0.000 0.458 293 T N 1.213 115.748 114.554 -0.033 0.000 2.788 293 T HA -0.090 4.260 4.350 0.000 0.000 0.268 293 T C 1.826 176.513 174.700 -0.022 0.000 1.044 293 T CA 1.373 63.377 62.100 -0.161 0.000 1.139 293 T CB -0.102 68.481 68.868 -0.474 0.000 0.867 293 T HN 0.132 nan 8.240 nan 0.000 0.454 294 M N 0.917 120.657 119.600 0.233 0.000 2.144 294 M HA -0.041 4.439 4.480 0.000 0.000 0.260 294 M C 2.218 178.653 176.300 0.225 0.000 1.067 294 M CA 1.381 56.900 55.300 0.365 0.000 1.095 294 M CB -1.265 31.565 32.600 0.385 0.000 1.365 294 M HN 0.300 nan 8.290 nan 0.000 0.406 295 L N -0.834 120.467 121.223 0.130 0.000 2.093 295 L HA -0.163 4.178 4.340 0.000 0.000 0.208 295 L C 2.673 179.609 176.870 0.110 0.000 1.085 295 L CA 1.157 56.059 54.840 0.104 0.000 0.755 295 L CB -0.947 41.130 42.059 0.031 0.000 0.904 295 L HN 0.263 nan 8.230 nan 0.000 0.435 296 A N 0.174 123.021 122.820 0.045 0.000 1.897 296 A HA -0.132 4.188 4.320 0.000 0.000 0.215 296 A C 2.159 179.822 177.584 0.133 0.000 1.181 296 A CA 1.065 53.132 52.037 0.051 0.000 0.620 296 A CB -0.355 18.657 19.000 0.021 0.000 0.821 296 A HN 0.234 nan 8.150 nan 0.000 0.443 297 I N 0.153 120.771 120.570 0.081 0.000 2.226 297 I HA -0.203 3.967 4.170 0.000 0.000 0.245 297 I C 2.168 178.407 176.117 0.203 0.000 1.100 297 I CA 1.584 62.932 61.300 0.080 0.000 1.374 297 I CB -1.180 36.889 38.000 0.115 0.000 1.057 297 I HN 0.366 nan 8.210 nan 0.000 0.413 298 K N -0.375 120.193 120.400 0.280 0.000 2.148 298 K HA -0.209 4.111 4.320 0.000 0.000 0.204 298 K C 2.210 178.978 176.600 0.279 0.000 1.050 298 K CA 1.188 57.694 56.287 0.365 0.000 0.942 298 K CB -0.301 32.472 32.500 0.456 0.000 0.724 298 K HN 0.234 nan 8.250 nan 0.000 0.446 299 Y N 1.212 121.584 120.300 0.120 0.000 2.200 299 Y HA -0.244 4.306 4.550 0.000 0.000 0.290 299 Y C 2.015 177.953 175.900 0.062 0.000 1.137 299 Y CA 1.055 59.200 58.100 0.075 0.000 1.163 299 Y CB 0.016 38.481 38.460 0.009 0.000 0.988 299 Y HN -0.248 nan 8.280 nan 0.000 0.518 300 V N -0.633 119.419 119.914 0.230 0.000 2.343 300 V HA -0.318 3.802 4.120 0.000 0.000 0.247 300 V C 2.217 178.346 176.094 0.058 0.000 1.051 300 V CA 2.383 64.765 62.300 0.137 0.000 1.036 300 V CB -1.056 30.847 31.823 0.134 0.000 0.654 300 V HN 0.459 nan 8.190 nan 0.000 0.451 301 T N 0.264 114.808 114.554 -0.015 0.000 2.708 301 T HA -0.224 4.126 4.350 0.000 0.000 0.266 301 T C 1.846 176.353 174.700 -0.321 0.000 1.037 301 T CA 1.996 63.962 62.100 -0.223 0.000 1.146 301 T CB -0.465 68.126 68.868 -0.463 0.000 0.865 301 T HN 0.549 nan 8.240 nan 0.000 0.435 302 N N 0.179 118.745 118.700 -0.224 0.000 2.166 302 N HA -0.135 4.605 4.740 0.000 0.000 0.186 302 N C 1.620 177.115 175.510 -0.026 0.000 1.019 302 N CA 1.201 54.256 53.050 0.009 0.000 0.856 302 N CB -0.387 38.175 38.487 0.125 0.000 0.993 302 N HN 0.506 nan 8.380 nan 0.000 0.426 303 Y N 0.189 120.387 120.300 -0.170 0.000 2.145 303 Y HA -0.140 4.411 4.550 0.000 0.000 0.286 303 Y C 2.125 177.997 175.900 -0.046 0.000 1.145 303 Y CA 1.522 59.566 58.100 -0.094 0.000 1.148 303 Y CB -0.380 37.983 38.460 -0.161 0.000 0.981 303 Y HN -0.055 nan 8.280 nan 0.000 0.507 304 V N 0.500 120.406 119.914 -0.014 0.000 2.332 304 V HA -0.341 3.779 4.120 0.000 0.000 0.248 304 V C 2.452 178.502 176.094 -0.074 0.000 1.055 304 V CA 2.008 64.227 62.300 -0.136 0.000 1.038 304 V CB -0.826 30.937 31.823 -0.099 0.000 0.651 304 V HN 0.494 nan 8.190 nan 0.000 0.450 305 L N 0.341 121.517 121.223 -0.078 0.000 2.081 305 L HA -0.148 4.192 4.340 0.000 0.000 0.212 305 L C 2.110 178.931 176.870 -0.081 0.000 1.080 305 L CA 1.768 56.576 54.840 -0.054 0.000 0.754 305 L CB -0.513 41.544 42.059 -0.005 0.000 0.893 305 L HN 0.489 nan 8.230 nan 0.000 0.433 306 G N -3.094 105.614 108.800 -0.155 0.000 3.233 306 G HA2 -0.008 3.952 3.960 0.000 0.000 0.227 306 G HA3 -0.008 3.952 3.960 0.000 0.000 0.227 306 G C 0.487 175.040 174.900 -0.578 0.000 1.175 306 G CA -0.171 44.740 45.100 -0.316 0.000 0.781 306 G HN 0.470 nan 8.290 nan 0.000 0.542 307 H N 0.043 118.985 119.070 -0.213 0.000 2.924 307 H HA 0.268 4.824 4.556 0.000 0.000 0.229 307 H C 0.291 175.627 175.328 0.012 0.000 1.345 307 H CA -0.409 55.562 56.048 -0.127 0.000 1.044 307 H CB 0.357 29.997 29.762 -0.203 0.000 2.221 307 H HN 0.135 nan 8.280 nan 0.000 0.574 308 L N 0.000 121.257 121.223 0.057 0.000 2.949 308 L HA 0.000 4.340 4.340 0.000 0.000 0.249 308 L CA 0.000 54.885 54.840 0.075 0.000 0.813 308 L CB 0.000 42.075 42.059 0.027 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502