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 2pj3_1_A DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 6 G C 0.000 174.906 174.900 0.009 0.000 0.946 6 G CA 0.000 45.107 45.100 0.012 0.000 0.502 7 H N 0.126 119.153 119.070 -0.072 0.000 2.582 7 H HA 0.686 5.241 4.556 -0.003 0.000 0.345 7 H C -0.772 174.470 175.328 -0.142 0.000 1.104 7 H CA 0.637 56.600 56.048 -0.142 0.000 1.390 7 H CB 1.699 31.365 29.762 -0.160 0.000 1.461 7 H HN 0.518 nan 8.280 nan 0.000 0.551 8 S N 3.791 119.031 115.700 -0.767 0.000 2.548 8 S HA 0.201 4.669 4.470 -0.003 0.000 0.276 8 S C -0.255 173.951 174.600 -0.657 0.000 1.129 8 S CA -0.666 57.245 58.200 -0.480 0.000 0.931 8 S CB 0.693 63.781 63.200 -0.185 0.000 1.068 8 S HN 0.610 nan 8.310 nan 0.000 0.480 9 Y N 2.067 122.212 120.300 -0.259 0.000 2.561 9 Y HA 0.236 4.785 4.550 -0.003 0.000 0.291 9 Y C 1.915 177.892 175.900 0.130 0.000 1.141 9 Y CA 0.541 58.591 58.100 -0.084 0.000 1.303 9 Y CB 0.320 38.719 38.460 -0.102 0.000 1.015 9 Y HN 0.675 nan 8.280 nan 0.000 0.547 10 E N 0.125 120.433 120.200 0.181 0.000 2.496 10 E HA 0.138 4.487 4.350 -0.003 0.000 0.200 10 E C -0.287 176.269 176.600 -0.073 0.000 1.016 10 E CA 0.077 56.552 56.400 0.125 0.000 0.962 10 E CB 0.349 30.145 29.700 0.159 0.000 1.071 10 E HN 0.313 nan 8.360 nan 0.000 0.457 11 K N 0.038 120.353 120.400 -0.142 0.000 2.443 11 K HA 0.357 4.676 4.320 -0.003 0.000 0.251 11 K C -1.210 175.273 176.600 -0.194 0.000 0.972 11 K CA -0.919 55.251 56.287 -0.194 0.000 0.833 11 K CB 1.490 33.945 32.500 -0.074 0.000 1.317 11 K HN -0.115 nan 8.250 nan 0.000 0.441 12 Y N 1.116 121.510 120.300 0.156 0.000 2.335 12 Y HA 0.158 4.706 4.550 -0.003 0.000 0.331 12 Y C 0.440 176.496 175.900 0.259 0.000 1.094 12 Y CA -0.345 57.880 58.100 0.208 0.000 1.253 12 Y CB 0.418 39.056 38.460 0.296 0.000 1.203 12 Y HN 0.298 nan 8.280 nan 0.000 0.508 13 N N 3.051 121.902 118.700 0.251 0.000 2.405 13 N HA 0.145 4.883 4.740 -0.003 0.000 0.299 13 N C -0.608 174.710 175.510 -0.321 0.000 1.075 13 N CA -0.748 52.285 53.050 -0.029 0.000 0.884 13 N CB 1.387 39.799 38.487 -0.125 0.000 1.194 13 N HN 0.679 nan 8.380 nan 0.000 0.491 14 N N 0.458 118.542 118.700 -1.026 0.000 2.354 14 N HA -0.047 4.691 4.740 -0.003 0.000 0.246 14 N C 1.082 176.333 175.510 -0.431 0.000 1.285 14 N CA -0.489 51.672 53.050 -1.482 0.000 0.925 14 N CB 0.952 38.474 38.487 -1.608 0.000 1.174 14 N HN 0.685 nan 8.380 nan 0.000 0.478 15 W N 0.455 121.520 121.300 -0.392 0.000 2.358 15 W HA -0.200 4.458 4.660 -0.003 0.000 0.303 15 W C 0.732 177.228 176.519 -0.040 0.000 1.208 15 W CA 1.527 58.848 57.345 -0.040 0.000 1.274 15 W CB 0.091 29.582 29.460 0.053 0.000 1.138 15 W HN 0.597 nan 8.180 nan 0.000 0.515 16 E N 0.077 120.135 120.200 -0.236 0.000 2.097 16 E HA -0.214 4.135 4.350 -0.003 0.000 0.196 16 E C 2.122 178.531 176.600 -0.318 0.000 1.000 16 E CA 2.867 59.092 56.400 -0.291 0.000 0.804 16 E CB -0.901 28.713 29.700 -0.144 0.000 0.740 16 E HN 0.097 nan 8.360 nan 0.000 0.454 17 T N 0.380 114.778 114.554 -0.260 0.000 2.812 17 T HA -0.004 4.344 4.350 -0.003 0.000 0.264 17 T C 1.906 176.525 174.700 -0.135 0.000 1.042 17 T CA 0.792 62.793 62.100 -0.165 0.000 1.140 17 T CB -0.174 68.613 68.868 -0.134 0.000 0.870 17 T HN 0.087 nan 8.240 nan 0.000 0.445 18 I N 1.096 121.549 120.570 -0.195 0.000 2.226 18 I HA -0.167 4.001 4.170 -0.003 0.000 0.245 18 I C 2.736 178.688 176.117 -0.275 0.000 1.100 18 I CA 1.394 62.614 61.300 -0.134 0.000 1.374 18 I CB -0.377 37.598 38.000 -0.042 0.000 1.057 18 I HN 0.357 nan 8.210 nan 0.000 0.413 19 E N 1.563 121.306 120.200 -0.762 0.000 2.058 19 E HA -0.261 4.088 4.350 -0.003 0.000 0.194 19 E C 2.270 178.618 176.600 -0.420 0.000 0.997 19 E CA 1.501 57.466 56.400 -0.726 0.000 0.801 19 E CB -0.063 29.142 29.700 -0.825 0.000 0.746 19 E HN 0.465 nan 8.360 nan 0.000 0.450 20 A N 0.520 123.160 122.820 -0.300 0.000 1.972 20 A HA -0.187 4.131 4.320 -0.003 0.000 0.219 20 A C 1.876 179.345 177.584 -0.191 0.000 1.169 20 A CA 1.381 53.293 52.037 -0.209 0.000 0.635 20 A CB -1.152 17.763 19.000 -0.141 0.000 0.810 20 A HN 0.725 nan 8.150 nan 0.000 0.446 21 W N 1.800 122.882 121.300 -0.363 0.000 2.381 21 W HA -0.211 4.447 4.660 -0.003 0.000 0.301 21 W C 2.435 178.738 176.519 -0.360 0.000 1.205 21 W CA 2.843 59.931 57.345 -0.427 0.000 1.285 21 W CB -0.536 28.528 29.460 -0.660 0.000 1.133 21 W HN 0.396 nan 8.180 nan 0.000 0.521 22 T N -0.975 113.311 114.554 -0.447 0.000 2.759 22 T HA -0.261 4.087 4.350 -0.003 0.000 0.269 22 T C 1.726 176.047 174.700 -0.631 0.000 1.042 22 T CA 1.747 63.429 62.100 -0.697 0.000 1.140 22 T CB -0.455 68.102 68.868 -0.518 0.000 0.864 22 T HN 0.094 nan 8.240 nan 0.000 0.455 23 K N 1.196 121.292 120.400 -0.507 0.000 2.062 23 K HA 0.011 4.329 4.320 -0.003 0.000 0.205 23 K C 2.590 178.987 176.600 -0.338 0.000 1.051 23 K CA 1.296 57.356 56.287 -0.377 0.000 0.941 23 K CB -0.528 31.797 32.500 -0.292 0.000 0.719 23 K HN 0.517 nan 8.250 nan 0.000 0.440 24 Q N 0.202 119.789 119.800 -0.355 0.000 2.079 24 Q HA -0.099 4.239 4.340 -0.003 0.000 0.200 24 Q C 1.975 177.771 176.000 -0.340 0.000 0.974 24 Q CA 1.625 57.256 55.803 -0.286 0.000 0.840 24 Q CB -0.232 28.373 28.738 -0.222 0.000 0.898 24 Q HN 0.225 nan 8.270 nan 0.000 0.430 25 V N 0.924 120.498 119.914 -0.567 0.000 2.515 25 V HA -0.186 3.932 4.120 -0.003 0.000 0.250 25 V C 1.973 177.840 176.094 -0.377 0.000 1.058 25 V CA 2.293 64.278 62.300 -0.525 0.000 1.064 25 V CB -0.520 30.750 31.823 -0.921 0.000 0.675 25 V HN 0.487 nan 8.190 nan 0.000 0.461 26 T N -0.250 114.067 114.554 -0.395 0.000 2.737 26 T HA -0.141 4.207 4.350 -0.003 0.000 0.265 26 T C 2.039 176.626 174.700 -0.189 0.000 1.038 26 T CA 1.857 63.799 62.100 -0.264 0.000 1.144 26 T CB -0.282 68.434 68.868 -0.252 0.000 0.866 26 T HN 0.558 nan 8.240 nan 0.000 0.434 27 S N 1.323 116.909 115.700 -0.189 0.000 2.399 27 S HA -0.089 4.379 4.470 -0.003 0.000 0.231 27 S C 1.941 176.474 174.600 -0.113 0.000 1.022 27 S CA 0.972 59.091 58.200 -0.134 0.000 0.983 27 S CB -0.243 62.880 63.200 -0.128 0.000 0.803 27 S HN 0.593 nan 8.310 nan 0.000 0.480 28 E N 0.850 120.973 120.200 -0.129 0.000 2.435 28 E HA 0.099 4.448 4.350 -0.003 0.000 0.195 28 E C -0.041 176.508 176.600 -0.086 0.000 1.029 28 E CA 0.266 56.608 56.400 -0.096 0.000 0.865 28 E CB 0.159 29.804 29.700 -0.092 0.000 0.833 28 E HN 0.352 nan 8.360 nan 0.000 0.510 29 N N 0.697 119.333 118.700 -0.106 0.000 2.646 29 N HA 0.077 4.815 4.740 -0.003 0.000 0.296 29 N C -2.288 173.164 175.510 -0.098 0.000 1.886 29 N CA -0.652 52.342 53.050 -0.094 0.000 0.855 29 N CB 1.220 39.646 38.487 -0.102 0.000 1.336 29 N HN 0.063 nan 8.380 nan 0.000 0.496 30 P HA -0.089 nan 4.420 nan 0.000 0.225 30 P C 0.488 177.745 177.300 -0.071 0.000 1.148 30 P CA 1.189 64.244 63.100 -0.075 0.000 0.779 30 P CB 0.199 31.862 31.700 -0.061 0.000 0.780 31 D N -1.253 119.100 120.400 -0.079 0.000 2.339 31 D HA 0.017 4.655 4.640 -0.003 0.000 0.217 31 D C 1.449 177.663 176.300 -0.143 0.000 1.050 31 D CA 0.132 54.077 54.000 -0.091 0.000 0.856 31 D CB -0.525 40.230 40.800 -0.075 0.000 0.922 31 D HN 0.249 nan 8.370 nan 0.000 0.518 32 L N -0.880 120.259 121.223 -0.140 0.000 3.227 32 L HA 0.360 4.698 4.340 -0.003 0.000 0.287 32 L C 0.031 176.836 176.870 -0.107 0.000 1.161 32 L CA 0.053 54.790 54.840 -0.171 0.000 1.048 32 L CB 1.125 43.063 42.059 -0.201 0.000 1.541 32 L HN -0.134 nan 8.230 nan 0.000 0.590 33 I N -0.721 119.794 120.570 -0.093 0.000 2.569 33 I HA 0.316 4.484 4.170 -0.003 0.000 0.290 33 I C -0.702 175.377 176.117 -0.063 0.000 1.088 33 I CA -0.235 61.019 61.300 -0.077 0.000 1.047 33 I CB 2.355 40.285 38.000 -0.116 0.000 1.237 33 I HN -0.165 nan 8.210 nan 0.000 0.421 34 S N 4.824 120.507 115.700 -0.027 0.000 2.482 34 S HA 0.548 5.016 4.470 -0.003 0.000 0.303 34 S C -0.577 174.029 174.600 0.009 0.000 1.091 34 S CA -0.684 57.512 58.200 -0.007 0.000 1.057 34 S CB 2.178 65.397 63.200 0.032 0.000 1.031 34 S HN 0.527 nan 8.310 nan 0.000 0.485 35 R N 1.853 122.349 120.500 -0.006 0.000 2.338 35 R HA 0.594 4.933 4.340 -0.003 0.000 0.317 35 R C -0.474 175.876 176.300 0.084 0.000 0.968 35 R CA -0.277 55.831 56.100 0.014 0.000 0.849 35 R CB 0.818 31.069 30.300 -0.083 0.000 1.128 35 R HN 0.805 nan 8.270 nan 0.000 0.448 36 T N 0.184 114.823 114.554 0.142 0.000 2.907 36 T HA 0.772 5.120 4.350 -0.003 0.000 0.290 36 T C -0.704 174.123 174.700 0.212 0.000 1.066 36 T CA -0.945 61.252 62.100 0.162 0.000 1.012 36 T CB 1.909 70.869 68.868 0.153 0.000 1.184 36 T HN 0.561 nan 8.240 nan 0.000 0.522 37 A N 1.100 124.016 122.820 0.160 0.000 2.318 37 A HA 0.711 5.029 4.320 -0.003 0.000 0.324 37 A C 0.753 178.368 177.584 0.052 0.000 1.170 37 A CA -1.148 50.934 52.037 0.075 0.000 0.810 37 A CB 0.132 19.142 19.000 0.016 0.000 1.198 37 A HN 1.161 nan 8.150 nan 0.000 0.484 38 I N -0.180 120.403 120.570 0.020 0.000 3.941 38 I HA 0.620 4.788 4.170 -0.003 0.000 0.335 38 I C 0.513 176.648 176.117 0.031 0.000 1.402 38 I CA 0.191 61.522 61.300 0.053 0.000 1.112 38 I CB 0.122 38.147 38.000 0.041 0.000 1.043 38 I HN 0.794 nan 8.210 nan 0.000 0.395 39 G N 1.025 109.818 108.800 -0.012 0.000 2.356 39 G HA2 0.309 4.267 3.960 -0.003 0.000 0.300 39 G HA3 0.309 4.267 3.960 -0.003 0.000 0.300 39 G C -0.852 174.010 174.900 -0.062 0.000 1.331 39 G CA -0.188 44.897 45.100 -0.026 0.000 0.905 39 G HN 0.260 nan 8.290 nan 0.000 0.587 40 T N -1.801 112.719 114.554 -0.057 0.000 2.940 40 T HA 0.789 5.138 4.350 -0.003 0.000 0.288 40 T C 0.829 175.490 174.700 -0.064 0.000 1.033 40 T CA 0.349 62.406 62.100 -0.072 0.000 1.033 40 T CB 1.537 70.368 68.868 -0.061 0.000 1.079 40 T HN 1.604 nan 8.240 nan 0.000 0.496 41 T N -0.512 114.000 114.554 -0.071 0.000 2.770 41 T HA 0.334 4.682 4.350 -0.003 0.000 0.281 41 T C 0.879 175.592 174.700 0.021 0.000 0.981 41 T CA -0.769 61.311 62.100 -0.033 0.000 0.955 41 T CB 0.206 69.035 68.868 -0.066 0.000 1.060 41 T HN 0.488 nan 8.240 nan 0.000 0.531 42 F N 0.451 120.363 119.950 -0.063 0.000 2.161 42 F HA 0.076 4.601 4.527 -0.003 0.000 0.300 42 F C 1.699 177.476 175.800 -0.038 0.000 1.089 42 F CA 1.397 59.371 58.000 -0.044 0.000 1.282 42 F CB -0.358 38.623 39.000 -0.032 0.000 1.010 42 F HN 0.409 nan 8.300 nan 0.000 0.485 43 L N -0.483 120.755 121.223 0.026 0.000 2.629 43 L HA 0.293 4.631 4.340 -0.003 0.000 0.230 43 L C 1.454 178.284 176.870 -0.066 0.000 1.151 43 L CA 0.507 55.319 54.840 -0.046 0.000 0.924 43 L CB -0.697 41.392 42.059 0.049 0.000 1.137 43 L HN 0.378 nan 8.230 nan 0.000 0.457 44 G N -0.106 108.647 108.800 -0.079 0.000 2.132 44 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.234 44 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.234 44 G C 0.085 174.970 174.900 -0.026 0.000 0.989 44 G CA -0.328 44.735 45.100 -0.062 0.000 0.676 44 G HN 0.380 nan 8.290 nan 0.000 0.522 45 N N 0.322 118.998 118.700 -0.039 0.000 2.483 45 N HA 0.252 4.990 4.740 -0.003 0.000 0.269 45 N C 0.038 175.505 175.510 -0.072 0.000 1.209 45 N CA -0.169 52.872 53.050 -0.014 0.000 0.969 45 N CB 0.414 38.816 38.487 -0.141 0.000 1.173 45 N HN 0.458 nan 8.380 nan 0.000 0.475 46 N N 0.542 119.214 118.700 -0.046 0.000 2.419 46 N HA 0.283 5.021 4.740 -0.003 0.000 0.264 46 N C -0.333 174.892 175.510 -0.474 0.000 1.031 46 N CA -0.311 52.551 53.050 -0.313 0.000 0.951 46 N CB 1.242 39.415 38.487 -0.524 0.000 1.101 46 N HN 0.359 nan 8.380 nan 0.000 0.488 47 I N 3.866 124.238 120.570 -0.329 0.000 2.260 47 I HA 0.091 4.259 4.170 -0.003 0.000 0.297 47 I C -0.429 175.601 176.117 -0.145 0.000 1.143 47 I CA -0.330 60.855 61.300 -0.192 0.000 1.271 47 I CB -0.535 37.401 38.000 -0.106 0.000 1.461 47 I HN 0.380 nan 8.210 nan 0.000 0.530 48 Y N 5.812 126.227 120.300 0.192 0.000 2.336 48 Y HA 0.407 4.956 4.550 -0.003 0.000 0.331 48 Y C 0.016 175.966 175.900 0.084 0.000 1.211 48 Y CA -0.554 57.631 58.100 0.142 0.000 1.346 48 Y CB 0.749 39.315 38.460 0.177 0.000 1.271 48 Y HN 0.383 nan 8.280 nan 0.000 0.538 49 L N 3.884 125.231 121.223 0.208 0.000 2.409 49 L HA 0.555 4.894 4.340 -0.003 0.000 0.272 49 L C -1.591 175.347 176.870 0.114 0.000 0.980 49 L CA -0.623 54.266 54.840 0.081 0.000 0.826 49 L CB 1.302 43.306 42.059 -0.093 0.000 1.268 49 L HN 0.521 nan 8.230 nan 0.000 0.407 50 L N 4.523 125.807 121.223 0.102 0.000 2.282 50 L HA 0.505 4.843 4.340 -0.003 0.000 0.288 50 L C -0.146 176.799 176.870 0.124 0.000 1.033 50 L CA -0.609 54.280 54.840 0.081 0.000 0.807 50 L CB 1.374 43.459 42.059 0.043 0.000 1.209 50 L HN 0.584 nan 8.230 nan 0.000 0.423 51 K N 3.377 123.845 120.400 0.113 0.000 2.268 51 K HA 0.435 4.753 4.320 -0.003 0.000 0.276 51 K C -1.158 175.450 176.600 0.013 0.000 1.080 51 K CA -0.450 55.869 56.287 0.052 0.000 0.910 51 K CB 0.919 33.469 32.500 0.082 0.000 1.163 51 K HN 0.363 nan 8.250 nan 0.000 0.465 52 V N 3.696 123.643 119.914 0.056 0.000 2.370 52 V HA 0.791 4.909 4.120 -0.003 0.000 0.279 52 V C 0.453 176.609 176.094 0.105 0.000 1.029 52 V CA -0.129 62.231 62.300 0.100 0.000 0.870 52 V CB 0.889 32.846 31.823 0.223 0.000 0.984 52 V HN 1.000 nan 8.190 nan 0.000 0.451 53 G N 3.814 112.619 108.800 0.009 0.000 2.347 53 G HA2 0.343 4.301 3.960 -0.003 0.000 0.303 53 G HA3 0.343 4.301 3.960 -0.003 0.000 0.303 53 G C -1.562 173.263 174.900 -0.125 0.000 1.481 53 G CA -1.073 44.012 45.100 -0.026 0.000 0.914 53 G HN 0.628 nan 8.290 nan 0.000 0.638 54 K N 1.825 122.132 120.400 -0.155 0.000 2.316 54 K HA 0.527 4.845 4.320 -0.003 0.000 0.289 54 K C -1.861 174.692 176.600 -0.079 0.000 1.070 54 K CA -1.912 54.271 56.287 -0.174 0.000 0.928 54 K CB 0.626 33.033 32.500 -0.154 0.000 1.039 54 K HN 0.289 nan 8.250 nan 0.000 0.480 55 P HA 0.223 nan 4.420 nan 0.000 0.268 55 P C -0.331 176.959 177.300 -0.018 0.000 1.205 55 P CA -0.171 62.908 63.100 -0.035 0.000 0.771 55 P CB 1.046 32.729 31.700 -0.029 0.000 0.858 56 G N 2.273 111.070 108.800 -0.006 0.000 2.466 56 G HA2 0.481 4.439 3.960 -0.003 0.000 0.291 56 G HA3 0.481 4.439 3.960 -0.003 0.000 0.291 56 G C -3.277 171.630 174.900 0.010 0.000 1.460 56 G CA -0.887 44.215 45.100 0.003 0.000 0.791 56 G HN 0.386 nan 8.290 nan 0.000 0.505 57 P HA 0.206 nan 4.420 nan 0.000 0.275 57 P C -0.235 177.077 177.300 0.019 0.000 1.228 57 P CA -0.286 62.825 63.100 0.018 0.000 0.786 57 P CB 0.517 32.226 31.700 0.015 0.000 0.927 58 N N 0.496 119.212 118.700 0.026 0.000 2.678 58 N HA -0.200 4.539 4.740 -0.003 0.000 0.268 58 N C -0.585 174.939 175.510 0.024 0.000 1.010 58 N CA 0.936 54.003 53.050 0.028 0.000 0.784 58 N CB -1.440 37.059 38.487 0.021 0.000 0.905 58 N HN 0.584 nan 8.380 nan 0.000 0.552 59 K N 0.918 121.333 120.400 0.025 0.000 2.143 59 K HA 0.392 4.710 4.320 -0.003 0.000 0.272 59 K C -1.723 174.891 176.600 0.022 0.000 1.001 59 K CA -1.390 54.904 56.287 0.012 0.000 0.915 59 K CB 1.049 33.544 32.500 -0.008 0.000 1.047 59 K HN 0.106 nan 8.250 nan 0.000 0.458 60 P HA 0.134 nan 4.420 nan 0.000 0.273 60 P C -1.220 176.081 177.300 0.003 0.000 1.250 60 P CA -0.432 62.684 63.100 0.025 0.000 0.793 60 P CB 0.834 32.542 31.700 0.014 0.000 1.011 61 A N 0.545 123.395 122.820 0.049 0.000 2.587 61 A HA 0.735 5.053 4.320 -0.003 0.000 0.293 61 A C -0.946 176.693 177.584 0.093 0.000 1.087 61 A CA -0.765 51.295 52.037 0.039 0.000 0.692 61 A CB 1.151 20.281 19.000 0.217 0.000 1.291 61 A HN 0.424 nan 8.150 nan 0.000 0.407 62 I N 0.777 121.365 120.570 0.030 0.000 2.474 62 I HA 0.418 4.586 4.170 -0.003 0.000 0.294 62 I C -1.173 175.176 176.117 0.388 0.000 1.005 62 I CA -0.383 61.027 61.300 0.184 0.000 1.113 62 I CB 1.879 39.917 38.000 0.063 0.000 1.289 62 I HN 0.686 nan 8.210 nan 0.000 0.436 63 F N 7.376 127.534 119.950 0.346 0.000 2.427 63 F HA 0.628 5.153 4.527 -0.003 0.000 0.346 63 F C -0.428 175.503 175.800 0.219 0.000 1.120 63 F CA -0.542 57.696 58.000 0.398 0.000 1.033 63 F CB 1.369 40.674 39.000 0.508 0.000 1.126 63 F HN 0.371 nan 8.300 nan 0.000 0.462 64 M N 6.772 126.231 119.600 -0.234 0.000 2.263 64 M HA 0.331 4.810 4.480 -0.003 0.000 0.295 64 M C -2.059 174.076 176.300 -0.275 0.000 1.028 64 M CA -0.499 54.693 55.300 -0.181 0.000 0.921 64 M CB 1.534 34.007 32.600 -0.213 0.000 1.601 64 M HN 0.717 nan 8.290 nan 0.000 0.440 65 D N 3.255 123.646 120.400 -0.016 0.000 2.350 65 D HA 0.710 5.348 4.640 -0.003 0.000 0.238 65 D C -1.302 175.052 176.300 0.091 0.000 0.989 65 D CA -0.474 53.589 54.000 0.104 0.000 0.921 65 D CB 1.850 42.916 40.800 0.443 0.000 1.297 65 D HN 0.612 nan 8.370 nan 0.000 0.490 66 c N -0.424 118.213 118.600 0.062 0.000 2.848 66 c HA 0.896 5.464 4.570 -0.003 0.000 0.317 66 c C 1.089 175.084 174.090 -0.158 0.000 1.260 66 c CA 0.050 56.364 56.329 -0.025 0.000 1.656 66 c CB 0.894 43.396 42.510 -0.012 0.000 2.174 66 c HN 1.127 nan 8.230 nan 0.000 0.479 67 G N 0.392 108.948 108.800 -0.407 0.000 2.160 67 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.244 67 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.244 67 G C 0.329 175.137 174.900 -0.152 0.000 1.022 67 G CA 0.443 45.138 45.100 -0.675 0.000 0.741 67 G HN 0.670 nan 8.290 nan 0.000 0.508 68 F N 0.370 120.150 119.950 -0.283 0.000 2.095 68 F HA 0.075 4.601 4.527 -0.003 0.000 0.298 68 F C 1.875 177.571 175.800 -0.173 0.000 1.104 68 F CA 1.997 59.847 58.000 -0.250 0.000 1.232 68 F CB 0.009 38.752 39.000 -0.428 0.000 0.987 68 F HN 0.452 nan 8.300 nan 0.000 0.475 69 H N -1.870 117.351 119.070 0.251 0.000 2.481 69 H HA 0.451 5.006 4.556 -0.003 0.000 0.333 69 H C 0.863 176.395 175.328 0.340 0.000 1.066 69 H CA -0.256 55.947 56.048 0.259 0.000 1.209 69 H CB 1.627 31.538 29.762 0.248 0.000 1.445 69 H HN 0.069 nan 8.280 nan 0.000 0.488 70 A N 3.730 126.850 122.820 0.500 0.000 1.908 70 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 70 A C 2.134 180.138 177.584 0.700 0.000 1.181 70 A CA 1.593 54.016 52.037 0.644 0.000 0.627 70 A CB -0.305 19.082 19.000 0.646 0.000 0.818 70 A HN 0.867 nan 8.150 nan 0.000 0.445 71 R N 0.078 120.795 120.500 0.363 0.000 2.299 71 R HA 0.079 4.417 4.340 -0.003 0.000 0.197 71 R C -0.248 176.145 176.300 0.155 0.000 0.971 71 R CA 0.710 56.868 56.100 0.097 0.000 1.030 71 R CB -0.271 29.867 30.300 -0.270 0.000 0.932 71 R HN 0.474 nan 8.270 nan 0.000 0.477 72 E N 1.110 121.570 120.200 0.434 0.000 2.110 72 E HA -0.013 4.335 4.350 -0.003 0.000 0.300 72 E C -0.313 176.704 176.600 0.694 0.000 1.278 72 E CA -0.498 56.223 56.400 0.536 0.000 1.365 72 E CB 0.037 30.046 29.700 0.515 0.000 1.283 72 E HN 0.345 nan 8.360 nan 0.000 0.490 73 W N 0.543 121.970 121.300 0.212 0.000 2.392 73 W HA -0.115 4.544 4.660 -0.003 0.000 0.279 73 W C 1.774 178.461 176.519 0.279 0.000 1.225 73 W CA -0.002 57.372 57.345 0.048 0.000 1.233 73 W CB -0.381 28.756 29.460 -0.539 0.000 1.122 73 W HN 0.432 nan 8.180 nan 0.000 0.561 74 I N -0.034 120.861 120.570 0.542 0.000 2.614 74 I HA -0.221 3.947 4.170 -0.003 0.000 0.258 74 I C 2.584 179.000 176.117 0.499 0.000 1.189 74 I CA 1.608 63.254 61.300 0.577 0.000 1.462 74 I CB -0.881 37.380 38.000 0.435 0.000 1.092 74 I HN -0.136 nan 8.210 nan 0.000 0.442 75 S N 0.140 116.125 115.700 0.476 0.000 2.343 75 S HA -0.272 4.196 4.470 -0.003 0.000 0.219 75 S C 2.114 176.898 174.600 0.307 0.000 1.033 75 S CA 1.880 60.281 58.200 0.334 0.000 1.014 75 S CB -0.493 62.814 63.200 0.179 0.000 0.915 75 S HN 0.661 nan 8.310 nan 0.000 0.435 76 H N 1.421 120.603 119.070 0.187 0.000 2.353 76 H HA 0.091 4.645 4.556 -0.003 0.000 0.298 76 H C 2.411 177.829 175.328 0.149 0.000 1.103 76 H CA 1.467 57.562 56.048 0.078 0.000 1.293 76 H CB -0.889 28.780 29.762 -0.154 0.000 1.372 76 H HN 0.503 nan 8.280 nan 0.000 0.501 77 A N 0.473 123.549 122.820 0.427 0.000 1.933 77 A HA -0.169 4.150 4.320 -0.003 0.000 0.218 77 A C 2.178 179.974 177.584 0.354 0.000 1.175 77 A CA 1.443 53.697 52.037 0.362 0.000 0.628 77 A CB -0.931 18.337 19.000 0.448 0.000 0.814 77 A HN 0.425 nan 8.150 nan 0.000 0.444 78 F N 0.148 120.247 119.950 0.250 0.000 2.146 78 F HA -0.178 4.348 4.527 -0.003 0.000 0.298 78 F C 2.430 178.395 175.800 0.274 0.000 1.096 78 F CA 1.354 59.495 58.000 0.236 0.000 1.275 78 F CB -0.736 38.351 39.000 0.144 0.000 1.008 78 F HN 0.283 nan 8.300 nan 0.000 0.480 79 c N 0.555 119.195 118.600 0.066 0.000 2.413 79 c HA -0.213 4.355 4.570 -0.003 0.000 0.276 79 c C 2.756 176.897 174.090 0.086 0.000 1.248 79 c CA 1.506 57.828 56.329 -0.011 0.000 1.742 79 c CB -1.247 41.313 42.510 0.083 0.000 2.017 79 c HN 0.570 nan 8.230 nan 0.000 0.481 80 Q N -1.279 118.547 119.800 0.043 0.000 2.079 80 Q HA -0.205 4.133 4.340 -0.003 0.000 0.200 80 Q C 2.252 178.430 176.000 0.298 0.000 0.974 80 Q CA 1.551 57.306 55.803 -0.080 0.000 0.840 80 Q CB -0.272 28.151 28.738 -0.525 0.000 0.898 80 Q HN 0.830 nan 8.270 nan 0.000 0.430 81 W N 0.485 121.832 121.300 0.079 0.000 2.358 81 W HA -0.221 4.437 4.660 -0.003 0.000 0.303 81 W C 1.811 178.266 176.519 -0.106 0.000 1.208 81 W CA 1.133 58.499 57.345 0.036 0.000 1.274 81 W CB -0.402 29.065 29.460 0.012 0.000 1.138 81 W HN 0.168 nan 8.180 nan 0.000 0.515 82 F N 1.021 120.867 119.950 -0.174 0.000 2.126 82 F HA -0.255 4.271 4.527 -0.003 0.000 0.299 82 F C 2.152 177.869 175.800 -0.139 0.000 1.096 82 F CA 2.444 60.276 58.000 -0.280 0.000 1.255 82 F CB -0.797 37.864 39.000 -0.564 0.000 0.997 82 F HN -0.316 nan 8.300 nan 0.000 0.479 83 V N 1.000 121.003 119.914 0.149 0.000 2.358 83 V HA -0.277 3.841 4.120 -0.003 0.000 0.246 83 V C 2.574 178.653 176.094 -0.025 0.000 1.047 83 V CA 2.222 64.602 62.300 0.132 0.000 1.035 83 V CB -0.798 31.272 31.823 0.413 0.000 0.658 83 V HN 0.342 nan 8.190 nan 0.000 0.452 84 R N 0.003 120.472 120.500 -0.051 0.000 2.073 84 R HA -0.169 4.169 4.340 -0.003 0.000 0.234 84 R C 2.338 178.435 176.300 -0.339 0.000 1.134 84 R CA 1.610 57.542 56.100 -0.280 0.000 0.952 84 R CB -0.195 29.614 30.300 -0.817 0.000 0.850 84 R HN 0.453 nan 8.270 nan 0.000 0.433 85 E N 0.460 120.418 120.200 -0.404 0.000 2.085 85 E HA -0.203 4.145 4.350 -0.003 0.000 0.194 85 E C 1.874 178.318 176.600 -0.260 0.000 0.994 85 E CA 1.375 57.584 56.400 -0.318 0.000 0.801 85 E CB -0.307 29.238 29.700 -0.258 0.000 0.743 85 E HN 0.492 nan 8.360 nan 0.000 0.453 86 A N 1.192 123.797 122.820 -0.359 0.000 1.858 86 A HA -0.171 4.147 4.320 -0.003 0.000 0.216 86 A C 2.560 180.100 177.584 -0.074 0.000 1.190 86 A CA 2.363 54.246 52.037 -0.256 0.000 0.617 86 A CB -0.863 17.932 19.000 -0.341 0.000 0.827 86 A HN 0.219 nan 8.150 nan 0.000 0.443 87 V N -2.410 117.452 119.914 -0.085 0.000 2.719 87 V HA -0.033 4.085 4.120 -0.003 0.000 0.252 87 V C 2.160 178.265 176.094 0.018 0.000 1.065 87 V CA 1.545 63.829 62.300 -0.027 0.000 1.086 87 V CB -0.786 31.004 31.823 -0.055 0.000 0.700 87 V HN 0.434 nan 8.190 nan 0.000 0.467 88 L N 1.410 122.612 121.223 -0.035 0.000 2.209 88 L HA -0.009 4.329 4.340 -0.003 0.000 0.207 88 L C 2.723 179.638 176.870 0.075 0.000 1.094 88 L CA 1.801 56.632 54.840 -0.015 0.000 0.790 88 L CB -0.623 41.367 42.059 -0.116 0.000 0.932 88 L HN 0.611 nan 8.230 nan 0.000 0.447 89 T N -4.477 110.114 114.554 0.061 0.000 3.060 89 T HA -0.056 4.293 4.350 -0.003 0.000 0.249 89 T C 0.573 175.349 174.700 0.127 0.000 1.079 89 T CA -0.299 61.866 62.100 0.108 0.000 1.013 89 T CB -0.384 68.497 68.868 0.023 0.000 0.975 89 T HN 0.097 nan 8.240 nan 0.000 0.518 90 Y N 2.497 122.807 120.300 0.016 0.000 2.717 90 Y HA 0.362 4.910 4.550 -0.003 0.000 0.330 90 Y C 1.472 177.290 175.900 -0.137 0.000 1.217 90 Y CA 0.894 58.969 58.100 -0.041 0.000 1.506 90 Y CB -0.151 38.286 38.460 -0.039 0.000 1.268 90 Y HN 0.406 nan 8.280 nan 0.000 0.561 91 G N 3.607 111.782 108.800 -1.041 0.000 2.241 91 G HA2 -0.368 3.590 3.960 -0.003 0.000 0.244 91 G HA3 -0.368 3.590 3.960 -0.003 0.000 0.244 91 G C 0.453 174.858 174.900 -0.825 0.000 0.998 91 G CA 0.659 45.165 45.100 -0.990 0.000 0.621 91 G HN 0.714 nan 8.290 nan 0.000 0.519 92 Y N -0.065 120.094 120.300 -0.235 0.000 2.594 92 Y HA 0.431 4.979 4.550 -0.003 0.000 0.283 92 Y C 1.379 177.188 175.900 -0.151 0.000 1.140 92 Y CA 0.387 58.393 58.100 -0.156 0.000 1.261 92 Y CB 0.439 38.835 38.460 -0.107 0.000 1.358 92 Y HN 0.172 nan 8.280 nan 0.000 0.513 93 E N 1.626 121.825 120.200 -0.002 0.000 2.167 93 E HA 0.077 4.425 4.350 -0.003 0.000 0.284 93 E C 0.852 177.352 176.600 -0.167 0.000 1.016 93 E CA 0.291 56.656 56.400 -0.058 0.000 0.817 93 E CB 1.558 31.249 29.700 -0.016 0.000 1.080 93 E HN 0.362 nan 8.360 nan 0.000 0.397 94 S N 4.930 120.492 115.700 -0.231 0.000 2.399 94 S HA -0.182 4.286 4.470 -0.003 0.000 0.231 94 S C 1.457 175.811 174.600 -0.410 0.000 1.022 94 S CA 0.931 58.934 58.200 -0.329 0.000 0.983 94 S CB -0.298 62.679 63.200 -0.372 0.000 0.803 94 S HN 0.616 nan 8.310 nan 0.000 0.480 95 H N 0.493 119.367 119.070 -0.328 0.000 2.307 95 H HA 0.098 4.653 4.556 -0.002 0.000 0.303 95 H C 2.187 176.886 175.328 -1.049 0.000 1.073 95 H CA 1.819 57.468 56.048 -0.664 0.000 1.338 95 H CB -0.586 28.827 29.762 -0.582 0.000 1.389 95 H HN 0.477 nan 8.280 nan 0.000 0.503 96 M N 0.868 120.192 119.600 -0.460 0.000 2.159 96 M HA -0.119 4.359 4.480 -0.003 0.000 0.263 96 M C 2.032 178.333 176.300 0.002 0.000 1.063 96 M CA 1.438 56.631 55.300 -0.178 0.000 1.110 96 M CB -0.480 32.118 32.600 -0.002 0.000 1.374 96 M HN 0.048 nan 8.290 nan 0.000 0.411 97 T N -0.107 114.373 114.554 -0.123 0.000 2.708 97 T HA -0.196 4.152 4.350 -0.003 0.000 0.266 97 T C 1.719 176.440 174.700 0.034 0.000 1.037 97 T CA 1.857 63.870 62.100 -0.144 0.000 1.146 97 T CB -0.311 68.311 68.868 -0.409 0.000 0.865 97 T HN 0.588 nan 8.240 nan 0.000 0.435 98 E N 0.139 120.303 120.200 -0.059 0.000 2.106 98 E HA -0.065 4.283 4.350 -0.003 0.000 0.192 98 E C 1.865 178.612 176.600 0.245 0.000 0.984 98 E CA 0.812 57.240 56.400 0.047 0.000 0.806 98 E CB -0.215 29.480 29.700 -0.008 0.000 0.750 98 E HN 0.619 nan 8.360 nan 0.000 0.458 99 F N 0.547 120.586 119.950 0.150 0.000 2.069 99 F HA -0.239 4.286 4.527 -0.002 0.000 0.298 99 F C 2.214 178.089 175.800 0.126 0.000 1.113 99 F CA 0.505 58.602 58.000 0.161 0.000 1.214 99 F CB -0.118 39.078 39.000 0.326 0.000 0.978 99 F HN 0.081 nan 8.300 nan 0.000 0.474 100 L N -0.409 121.063 121.223 0.415 0.000 2.313 100 L HA -0.142 4.196 4.340 -0.003 0.000 0.214 100 L C 1.824 178.785 176.870 0.152 0.000 1.119 100 L CA 0.418 55.412 54.840 0.258 0.000 0.809 100 L CB -0.619 41.574 42.059 0.224 0.000 0.933 100 L HN 0.145 nan 8.230 nan 0.000 0.449 101 N N 0.560 119.388 118.700 0.214 0.000 2.216 101 N HA -0.115 4.624 4.740 -0.003 0.000 0.183 101 N C 1.709 177.267 175.510 0.080 0.000 1.017 101 N CA 1.178 54.313 53.050 0.142 0.000 0.861 101 N CB 0.073 38.648 38.487 0.147 0.000 0.986 101 N HN 0.337 nan 8.380 nan 0.000 0.428 102 K N -0.341 120.112 120.400 0.088 0.000 2.242 102 K HA 0.119 4.437 4.320 -0.003 0.000 0.200 102 K C 0.107 176.708 176.600 0.002 0.000 1.050 102 K CA 0.412 56.728 56.287 0.048 0.000 0.981 102 K CB 0.283 32.824 32.500 0.068 0.000 0.795 102 K HN 0.097 nan 8.250 nan 0.000 0.477 103 L N -2.390 118.815 121.223 -0.030 0.000 2.322 103 L HA 0.573 4.911 4.340 -0.003 0.000 0.252 103 L C -1.369 175.400 176.870 -0.168 0.000 1.055 103 L CA -1.099 53.668 54.840 -0.121 0.000 0.849 103 L CB 1.046 42.976 42.059 -0.216 0.000 1.446 103 L HN -0.275 nan 8.230 nan 0.000 0.416 104 D N 0.415 120.679 120.400 -0.227 0.000 2.185 104 D HA 0.464 5.103 4.640 -0.003 0.000 0.247 104 D C -1.217 174.867 176.300 -0.360 0.000 1.027 104 D CA 0.264 54.105 54.000 -0.264 0.000 0.861 104 D CB 1.796 42.381 40.800 -0.359 0.000 1.202 104 D HN 0.376 nan 8.370 nan 0.000 0.453 105 F N 1.322 121.233 119.950 -0.065 0.000 2.405 105 F HA 0.228 4.754 4.527 -0.003 0.000 0.355 105 F C 0.262 175.994 175.800 -0.112 0.000 1.121 105 F CA -0.739 57.255 58.000 -0.010 0.000 1.112 105 F CB 0.644 39.744 39.000 0.166 0.000 1.126 105 F HN 0.188 nan 8.300 nan 0.000 0.481 106 Y N 3.165 123.572 120.300 0.179 0.000 2.452 106 Y HA 0.414 4.962 4.550 -0.003 0.000 0.348 106 Y C -0.159 175.585 175.900 -0.259 0.000 0.985 106 Y CA -0.723 57.378 58.100 0.002 0.000 1.214 106 Y CB 0.756 39.273 38.460 0.094 0.000 1.136 106 Y HN 0.177 nan 8.280 nan 0.000 0.523 107 V N 6.368 126.274 119.914 -0.012 0.000 2.347 107 V HA 0.227 4.345 4.120 -0.003 0.000 0.280 107 V C -0.286 175.761 176.094 -0.079 0.000 1.021 107 V CA -0.874 61.366 62.300 -0.099 0.000 0.847 107 V CB 1.643 33.485 31.823 0.032 0.000 0.990 107 V HN 0.617 nan 8.190 nan 0.000 0.444 108 L N 8.602 129.732 121.223 -0.155 0.000 2.297 108 L HA 0.437 4.775 4.340 -0.003 0.000 0.277 108 L C -1.244 175.671 176.870 0.075 0.000 1.040 108 L CA -1.825 53.006 54.840 -0.014 0.000 0.867 108 L CB 2.186 44.245 42.059 0.001 0.000 1.244 108 L HN 0.440 nan 8.230 nan 0.000 0.433 109 P HA -0.088 nan 4.420 nan 0.000 0.217 109 P C 0.026 177.409 177.300 0.139 0.000 1.150 109 P CA 0.896 64.118 63.100 0.202 0.000 0.832 109 P CB 0.432 32.351 31.700 0.364 0.000 0.787 110 V N 0.611 120.628 119.914 0.172 0.000 2.567 110 V HA 0.116 4.235 4.120 -0.003 0.000 0.298 110 V C 0.981 177.053 176.094 -0.036 0.000 1.047 110 V CA -0.446 61.874 62.300 0.035 0.000 0.880 110 V CB 1.832 33.727 31.823 0.120 0.000 1.009 110 V HN -0.143 nan 8.190 nan 0.000 0.429 111 L N 3.987 125.158 121.223 -0.086 0.000 2.071 111 L HA 0.316 4.654 4.340 -0.003 0.000 0.201 111 L C 1.366 178.132 176.870 -0.174 0.000 1.076 111 L CA 1.730 56.486 54.840 -0.139 0.000 0.755 111 L CB -0.166 41.733 42.059 -0.266 0.000 0.915 111 L HN 0.715 nan 8.230 nan 0.000 0.445 112 N N 0.365 118.983 118.700 -0.137 0.000 3.188 112 N HA 0.101 4.839 4.740 -0.003 0.000 0.279 112 N C 0.946 176.466 175.510 0.016 0.000 1.213 112 N CA 0.204 53.228 53.050 -0.044 0.000 1.138 112 N CB -0.337 38.178 38.487 0.046 0.000 1.417 112 N HN 0.406 nan 8.380 nan 0.000 0.526 113 I N 0.080 120.555 120.570 -0.159 0.000 2.252 113 I HA -0.207 3.962 4.170 -0.003 0.000 0.245 113 I C 1.248 177.298 176.117 -0.112 0.000 1.102 113 I CA 0.773 61.876 61.300 -0.327 0.000 1.385 113 I CB 0.048 37.522 38.000 -0.878 0.000 1.064 113 I HN 0.265 nan 8.210 nan 0.000 0.414 114 D N 1.057 121.425 120.400 -0.054 0.000 2.117 114 D HA -0.142 4.496 4.640 -0.003 0.000 0.197 114 D C 2.228 178.610 176.300 0.137 0.000 0.987 114 D CA 1.650 55.668 54.000 0.031 0.000 0.829 114 D CB -0.631 40.201 40.800 0.054 0.000 0.961 114 D HN 0.390 nan 8.370 nan 0.000 0.460 115 G N -0.452 108.488 108.800 0.233 0.000 2.408 115 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.217 115 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.217 115 G C 1.590 176.791 174.900 0.501 0.000 1.150 115 G CA 0.472 45.828 45.100 0.426 0.000 0.776 115 G HN 0.248 nan 8.290 nan 0.000 0.542 116 Y N 1.359 121.846 120.300 0.312 0.000 2.181 116 Y HA -0.059 4.489 4.550 -0.003 0.000 0.288 116 Y C 2.583 178.694 175.900 0.352 0.000 1.146 116 Y CA 1.089 59.392 58.100 0.339 0.000 1.164 116 Y CB -0.249 38.354 38.460 0.239 0.000 0.982 116 Y HN 0.183 nan 8.280 nan 0.000 0.515 117 I N -1.238 119.445 120.570 0.189 0.000 2.264 117 I HA -0.366 3.803 4.170 -0.003 0.000 0.248 117 I C 2.016 178.246 176.117 0.188 0.000 1.111 117 I CA 1.668 63.033 61.300 0.108 0.000 1.382 117 I CB -0.570 37.495 38.000 0.110 0.000 1.060 117 I HN 0.211 nan 8.210 nan 0.000 0.418 118 Y N 1.796 122.138 120.300 0.069 0.000 2.274 118 Y HA -0.265 4.284 4.550 -0.003 0.000 0.290 118 Y C 2.873 178.832 175.900 0.098 0.000 1.145 118 Y CA 1.899 59.998 58.100 -0.002 0.000 1.203 118 Y CB -0.433 37.889 38.460 -0.230 0.000 0.984 118 Y HN 0.304 nan 8.280 nan 0.000 0.533 119 T N -4.281 110.452 114.554 0.298 0.000 3.035 119 T HA -0.177 4.172 4.350 -0.003 0.000 0.268 119 T C 1.488 176.317 174.700 0.216 0.000 1.109 119 T CA 1.019 63.291 62.100 0.287 0.000 1.119 119 T CB -0.624 68.562 68.868 0.530 0.000 0.900 119 T HN 0.422 nan 8.240 nan 0.000 0.503 120 W N 2.122 123.438 121.300 0.025 0.000 2.576 120 W HA 0.155 4.813 4.660 -0.003 0.000 0.275 120 W C 2.861 179.351 176.519 -0.048 0.000 1.241 120 W CA 1.069 58.411 57.345 -0.006 0.000 1.328 120 W CB -0.169 29.186 29.460 -0.175 0.000 1.092 120 W HN 0.430 nan 8.180 nan 0.000 0.586 121 T N -3.791 110.818 114.554 0.091 0.000 3.039 121 T HA 0.152 4.500 4.350 -0.003 0.000 0.250 121 T C 1.610 176.202 174.700 -0.180 0.000 1.052 121 T CA 0.706 62.793 62.100 -0.022 0.000 1.125 121 T CB 0.209 69.061 68.868 -0.025 0.000 0.908 121 T HN -0.223 nan 8.240 nan 0.000 0.473 122 K N 0.232 120.395 120.400 -0.394 0.000 2.606 122 K HA 0.313 4.631 4.320 -0.003 0.000 0.199 122 K C -0.154 176.223 176.600 -0.372 0.000 1.403 122 K CA 0.142 56.113 56.287 -0.526 0.000 1.011 122 K CB 0.368 32.200 32.500 -1.114 0.000 1.623 122 K HN 0.236 nan 8.250 nan 0.000 0.512 123 N N 1.154 119.630 118.700 -0.372 0.000 2.533 123 N HA 0.109 4.847 4.740 -0.003 0.000 0.289 123 N C 0.240 175.779 175.510 0.049 0.000 1.103 123 N CA 0.075 53.087 53.050 -0.064 0.000 0.877 123 N CB 1.827 40.397 38.487 0.138 0.000 1.419 123 N HN -0.155 nan 8.380 nan 0.000 0.517 124 R N 3.187 123.666 120.500 -0.034 0.000 2.193 124 R HA 0.143 4.481 4.340 -0.003 0.000 0.229 124 R C 1.036 177.283 176.300 -0.088 0.000 1.110 124 R CA 1.587 57.608 56.100 -0.131 0.000 0.988 124 R CB 0.035 30.169 30.300 -0.278 0.000 0.871 124 R HN 0.554 nan 8.270 nan 0.000 0.458 125 M N -0.465 119.145 119.600 0.018 0.000 2.419 125 M HA 0.084 4.562 4.480 -0.003 0.000 0.252 125 M C -0.392 175.952 176.300 0.074 0.000 1.143 125 M CA -0.336 54.962 55.300 -0.003 0.000 0.985 125 M CB -0.518 32.090 32.600 0.014 0.000 1.489 125 M HN 0.192 nan 8.290 nan 0.000 0.484 126 W N 1.884 123.213 121.300 0.047 0.000 2.170 126 W HA -0.019 4.639 4.660 -0.003 0.000 0.342 126 W C 1.048 177.611 176.519 0.072 0.000 1.294 126 W CA 0.748 58.161 57.345 0.114 0.000 1.246 126 W CB 0.735 30.366 29.460 0.285 0.000 1.156 126 W HN 0.320 nan 8.180 nan 0.000 0.572 127 R N 2.674 122.813 120.500 -0.601 0.000 2.320 127 R HA 0.102 4.440 4.340 -0.003 0.000 0.193 127 R C 0.481 176.678 176.300 -0.172 0.000 0.885 127 R CA 0.133 56.040 56.100 -0.321 0.000 1.085 127 R CB 0.207 30.262 30.300 -0.408 0.000 1.253 127 R HN 0.311 nan 8.270 nan 0.000 0.636 128 K N 0.966 121.037 120.400 -0.549 0.000 2.318 128 K HA 0.126 4.444 4.320 -0.003 0.000 0.243 128 K C 0.304 177.081 176.600 0.295 0.000 1.047 128 K CA 0.182 56.414 56.287 -0.091 0.000 0.937 128 K CB 0.665 33.057 32.500 -0.180 0.000 1.225 128 K HN 0.166 nan 8.250 nan 0.000 0.506 129 T N -0.931 113.775 114.554 0.253 0.000 2.715 129 T HA 0.142 4.490 4.350 -0.003 0.000 0.320 129 T C 0.762 175.649 174.700 0.311 0.000 1.046 129 T CA -0.358 61.884 62.100 0.236 0.000 0.983 129 T CB 0.437 69.351 68.868 0.076 0.000 1.183 129 T HN 0.356 nan 8.240 nan 0.000 0.522 130 R N 0.542 121.098 120.500 0.093 0.000 2.662 130 R HA 0.264 4.602 4.340 -0.003 0.000 0.396 130 R C 0.442 176.609 176.300 -0.222 0.000 1.096 130 R CA -0.250 55.815 56.100 -0.058 0.000 1.081 130 R CB -0.177 30.038 30.300 -0.143 0.000 1.382 130 R HN 0.850 nan 8.270 nan 0.000 0.580 131 S N 0.244 115.687 115.700 -0.429 0.000 2.592 131 S HA 0.218 4.686 4.470 -0.003 0.000 0.271 131 S C 0.754 174.958 174.600 -0.660 0.000 1.326 131 S CA -0.497 56.979 58.200 -1.207 0.000 1.024 131 S CB 1.244 63.814 63.200 -1.050 0.000 0.921 131 S HN 0.271 nan 8.310 nan 0.000 0.527 132 T N 0.565 114.717 114.554 -0.669 0.000 2.882 132 T HA 0.406 4.754 4.350 -0.003 0.000 0.287 132 T C -0.402 174.225 174.700 -0.122 0.000 1.014 132 T CA -0.899 61.087 62.100 -0.192 0.000 1.049 132 T CB 0.085 68.959 68.868 0.011 0.000 1.001 132 T HN 0.685 nan 8.240 nan 0.000 0.525 133 N N 0.393 119.065 118.700 -0.047 0.000 2.258 133 N HA 0.499 5.238 4.740 -0.003 0.000 0.299 133 N C -0.611 174.897 175.510 -0.004 0.000 1.047 133 N CA -0.577 52.465 53.050 -0.014 0.000 0.814 133 N CB 2.117 40.580 38.487 -0.040 0.000 1.413 133 N HN 0.992 nan 8.380 nan 0.000 0.478 134 A N 0.402 123.232 122.820 0.016 0.000 2.511 134 A HA 0.458 4.776 4.320 -0.003 0.000 0.242 134 A C 1.321 178.906 177.584 0.002 0.000 1.069 134 A CA 0.942 52.989 52.037 0.017 0.000 0.763 134 A CB -0.473 18.543 19.000 0.027 0.000 1.001 134 A HN 0.995 nan 8.150 nan 0.000 0.498 135 G N 0.685 109.485 108.800 0.001 0.000 2.162 135 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.260 135 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.260 135 G C 0.411 175.301 174.900 -0.017 0.000 0.976 135 G CA 1.091 46.188 45.100 -0.006 0.000 0.655 135 G HN 2.080 nan 8.290 nan 0.000 0.533 136 T N -1.949 112.592 114.554 -0.021 0.000 2.853 136 T HA 0.580 4.928 4.350 -0.003 0.000 0.311 136 T C 1.362 176.049 174.700 -0.022 0.000 1.307 136 T CA 1.111 63.194 62.100 -0.030 0.000 1.019 136 T CB 1.035 69.868 68.868 -0.058 0.000 1.264 136 T HN 0.841 nan 8.240 nan 0.000 0.497 137 T N -0.392 114.152 114.554 -0.017 0.000 3.113 137 T HA 0.175 4.523 4.350 -0.003 0.000 0.256 137 T C 1.089 175.784 174.700 -0.009 0.000 1.131 137 T CA 0.037 62.132 62.100 -0.008 0.000 1.074 137 T CB -0.795 68.073 68.868 -0.000 0.000 0.944 137 T HN 0.578 nan 8.240 nan 0.000 0.516 138 c N 2.711 121.300 118.600 -0.019 0.000 2.662 138 c HA 0.445 5.013 4.570 -0.003 0.000 0.420 138 c C 0.568 174.659 174.090 0.001 0.000 1.314 138 c CA -1.026 55.299 56.329 -0.005 0.000 1.963 138 c CB -0.890 41.592 42.510 -0.048 0.000 2.686 138 c HN 0.473 nan 8.230 nan 0.000 0.609 139 I N 2.859 123.475 120.570 0.078 0.000 2.441 139 I HA 0.654 4.823 4.170 -0.003 0.000 0.295 139 I C 0.612 176.862 176.117 0.223 0.000 0.994 139 I CA 0.729 62.079 61.300 0.084 0.000 1.144 139 I CB 0.600 38.595 38.000 -0.009 0.000 1.314 139 I HN 1.032 nan 8.210 nan 0.000 0.445 140 G N 4.329 113.209 108.800 0.132 0.000 2.675 140 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.686 140 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.686 140 G C -0.718 174.310 174.900 0.214 0.000 1.215 140 G CA -0.945 44.273 45.100 0.196 0.000 0.777 140 G HN 0.642 nan 8.290 nan 0.000 0.638 141 T N 1.094 115.746 114.554 0.164 0.000 2.893 141 T HA 0.522 4.870 4.350 -0.003 0.000 0.291 141 T C -0.582 174.179 174.700 0.102 0.000 1.028 141 T CA -0.392 61.797 62.100 0.148 0.000 0.995 141 T CB 1.866 70.739 68.868 0.009 0.000 1.051 141 T HN 0.746 nan 8.240 nan 0.000 0.470 142 D N 3.575 124.036 120.400 0.102 0.000 2.338 142 D HA 0.151 4.789 4.640 -0.003 0.000 0.255 142 D C -1.144 175.291 176.300 0.225 0.000 1.237 142 D CA -2.146 51.959 54.000 0.174 0.000 0.883 142 D CB 1.368 42.262 40.800 0.157 0.000 1.087 142 D HN 0.102 nan 8.370 nan 0.000 0.485 143 P HA -0.136 nan 4.420 nan 0.000 0.218 143 P C 0.693 178.326 177.300 0.555 0.000 1.149 143 P CA 0.707 63.960 63.100 0.256 0.000 0.817 143 P CB 0.376 32.110 31.700 0.057 0.000 0.785 144 N N -0.407 118.654 118.700 0.602 0.000 2.362 144 N HA 0.016 4.754 4.740 -0.003 0.000 0.204 144 N C 0.870 176.614 175.510 0.389 0.000 1.166 144 N CA 0.087 53.462 53.050 0.542 0.000 0.831 144 N CB -0.244 38.478 38.487 0.392 0.000 1.008 144 N HN -0.114 nan 8.380 nan 0.000 0.472 145 R N -0.863 119.840 120.500 0.337 0.000 2.535 145 R HA 0.230 4.569 4.340 -0.003 0.000 0.323 145 R C 0.356 176.822 176.300 0.276 0.000 0.979 145 R CA -0.058 56.174 56.100 0.219 0.000 1.120 145 R CB -0.278 30.073 30.300 0.085 0.000 1.306 145 R HN 0.262 nan 8.270 nan 0.000 0.540 146 N N 0.003 118.905 118.700 0.337 0.000 2.203 146 N HA 0.117 4.856 4.740 -0.003 0.000 0.207 146 N C -0.703 174.785 175.510 -0.036 0.000 1.130 146 N CA -0.032 53.128 53.050 0.184 0.000 0.861 146 N CB 0.468 38.939 38.487 -0.027 0.000 1.005 146 N HN -0.111 nan 8.380 nan 0.000 0.507 147 F N 0.726 120.736 119.950 0.100 0.000 2.403 147 F HA 0.214 4.740 4.527 -0.003 0.000 0.326 147 F C 1.082 176.892 175.800 0.017 0.000 1.081 147 F CA -0.896 57.047 58.000 -0.094 0.000 1.041 147 F CB 0.731 39.661 39.000 -0.116 0.000 1.234 147 F HN -0.132 nan 8.300 nan 0.000 0.503 148 D N 2.209 122.646 120.400 0.061 0.000 2.600 148 D HA 0.300 4.938 4.640 -0.003 0.000 0.226 148 D C -0.941 175.538 176.300 0.298 0.000 1.119 148 D CA 0.266 54.363 54.000 0.161 0.000 1.051 148 D CB -0.082 40.786 40.800 0.114 0.000 1.106 148 D HN 0.540 nan 8.370 nan 0.000 0.491 149 A N 1.363 124.298 122.820 0.192 0.000 2.815 149 A HA 0.528 4.846 4.320 -0.003 0.000 0.318 149 A C 0.897 178.188 177.584 -0.488 0.000 1.186 149 A CA -0.178 51.800 52.037 -0.098 0.000 0.754 149 A CB 0.675 19.791 19.000 0.194 0.000 1.151 149 A HN 0.360 nan 8.150 nan 0.000 0.452 150 G N 0.860 109.300 108.800 -0.599 0.000 2.356 150 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.296 150 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.296 150 G C 0.261 175.114 174.900 -0.079 0.000 1.022 150 G CA 0.566 45.445 45.100 -0.370 0.000 0.961 150 G HN 1.678 nan 8.290 nan 0.000 0.510 151 W N -0.912 120.310 121.300 -0.130 0.000 2.476 151 W HA 0.238 4.896 4.660 -0.003 0.000 0.338 151 W C 1.318 177.806 176.519 -0.051 0.000 1.328 151 W CA 0.745 58.050 57.345 -0.067 0.000 1.300 151 W CB -0.222 29.199 29.460 -0.065 0.000 1.252 151 W HN 0.994 nan 8.180 nan 0.000 0.568 152 c N 4.658 122.751 118.600 -0.846 0.000 4.326 152 c HA -0.323 4.245 4.570 -0.003 0.000 0.284 152 c C 2.160 175.985 174.090 -0.442 0.000 1.419 152 c CA 2.123 57.915 56.329 -0.895 0.000 1.920 152 c CB -2.496 39.014 42.510 -1.666 0.000 1.306 152 c HN 0.941 nan 8.230 nan 0.000 0.786 153 T N -4.143 110.261 114.554 -0.250 0.000 3.043 153 T HA 0.289 4.637 4.350 -0.003 0.000 0.263 153 T C 0.621 175.262 174.700 -0.098 0.000 1.094 153 T CA 1.538 63.557 62.100 -0.135 0.000 1.127 153 T CB 0.338 69.169 68.868 -0.062 0.000 0.905 153 T HN 0.900 nan 8.240 nan 0.000 0.490 154 T N -1.076 113.421 114.554 -0.095 0.000 2.885 154 T HA 0.486 4.834 4.350 -0.003 0.000 0.322 154 T C 0.542 175.195 174.700 -0.077 0.000 1.387 154 T CA 0.346 62.403 62.100 -0.073 0.000 1.041 154 T CB 0.974 69.812 68.868 -0.050 0.000 1.287 154 T HN 0.818 nan 8.240 nan 0.000 0.491 155 G N 1.205 109.954 108.800 -0.085 0.000 2.187 155 G HA2 0.128 4.087 3.960 -0.003 0.000 0.261 155 G HA3 0.128 4.087 3.960 -0.003 0.000 0.261 155 G C 0.226 175.058 174.900 -0.113 0.000 1.000 155 G CA 0.508 45.544 45.100 -0.107 0.000 0.718 155 G HN 1.397 nan 8.290 nan 0.000 0.519 156 A N -1.319 121.431 122.820 -0.116 0.000 2.515 156 A HA 0.920 5.238 4.320 -0.003 0.000 0.296 156 A C -0.066 177.453 177.584 -0.108 0.000 1.094 156 A CA 0.532 52.496 52.037 -0.121 0.000 0.718 156 A CB 1.760 20.650 19.000 -0.183 0.000 1.307 156 A HN 1.512 nan 8.150 nan 0.000 0.408 157 S N -0.690 114.976 115.700 -0.057 0.000 2.537 157 S HA 0.540 5.009 4.470 -0.003 0.000 0.301 157 S C 0.935 175.583 174.600 0.081 0.000 1.092 157 S CA 0.315 58.513 58.200 -0.005 0.000 1.048 157 S CB 1.079 64.290 63.200 0.019 0.000 1.053 157 S HN 1.397 nan 8.310 nan 0.000 0.501 158 T N -0.039 114.557 114.554 0.070 0.000 3.122 158 T HA 0.215 4.563 4.350 -0.003 0.000 0.250 158 T C -0.012 174.801 174.700 0.189 0.000 1.067 158 T CA -0.250 61.956 62.100 0.177 0.000 0.966 158 T CB -0.176 68.727 68.868 0.058 0.000 1.002 158 T HN 0.465 nan 8.240 nan 0.000 0.542 159 D N 2.478 122.903 120.400 0.041 0.000 2.329 159 D HA 0.270 4.909 4.640 -0.003 0.000 0.232 159 D C -1.629 174.347 176.300 -0.540 0.000 1.088 159 D CA -2.483 51.401 54.000 -0.194 0.000 0.835 159 D CB 2.407 43.142 40.800 -0.108 0.000 1.078 159 D HN -0.029 nan 8.370 nan 0.000 0.495 160 P HA -0.070 nan 4.420 nan 0.000 0.225 160 P C 1.065 178.123 177.300 -0.403 0.000 1.148 160 P CA 0.511 62.929 63.100 -1.137 0.000 0.779 160 P CB 0.137 31.356 31.700 -0.802 0.000 0.780 161 c N -0.739 117.708 118.600 -0.255 0.000 2.576 161 c HA 0.152 4.720 4.570 -0.003 0.000 0.267 161 c C 0.787 174.824 174.090 -0.089 0.000 1.364 161 c CA -0.075 56.184 56.329 -0.118 0.000 1.723 161 c CB -1.470 40.989 42.510 -0.084 0.000 1.778 161 c HN 0.196 nan 8.230 nan 0.000 0.572 162 D N 0.527 120.869 120.400 -0.098 0.000 2.229 162 D HA 0.154 4.793 4.640 -0.003 0.000 0.249 162 D C 0.984 177.249 176.300 -0.060 0.000 1.027 162 D CA -0.368 53.593 54.000 -0.063 0.000 0.923 162 D CB 0.580 41.355 40.800 -0.041 0.000 1.174 162 D HN 0.075 nan 8.370 nan 0.000 0.443 163 E N -0.190 119.952 120.200 -0.097 0.000 2.274 163 E HA -0.070 4.278 4.350 -0.003 0.000 0.194 163 E C 0.946 177.491 176.600 -0.092 0.000 0.996 163 E CA 0.916 57.225 56.400 -0.152 0.000 0.840 163 E CB 0.015 29.610 29.700 -0.174 0.000 0.772 163 E HN 0.525 nan 8.360 nan 0.000 0.491 164 T N -1.964 112.566 114.554 -0.039 0.000 3.248 164 T HA 0.048 4.397 4.350 -0.003 0.000 0.271 164 T C 0.290 175.023 174.700 0.055 0.000 1.005 164 T CA -0.681 61.414 62.100 -0.009 0.000 0.902 164 T CB -0.661 68.173 68.868 -0.057 0.000 1.102 164 T HN -0.078 nan 8.240 nan 0.000 0.548 165 Y N 2.518 122.786 120.300 -0.054 0.000 2.805 165 Y HA 0.147 4.695 4.550 -0.003 0.000 0.331 165 Y C 1.568 177.473 175.900 0.009 0.000 1.241 165 Y CA -1.470 56.610 58.100 -0.033 0.000 1.546 165 Y CB 0.185 38.631 38.460 -0.023 0.000 1.248 165 Y HN 0.557 nan 8.280 nan 0.000 0.559 166 c N 4.262 122.636 118.600 -0.378 0.000 2.618 166 c HA 0.647 5.215 4.570 -0.003 0.000 0.264 166 c C 1.088 175.004 174.090 -0.290 0.000 1.334 166 c CA 0.062 56.205 56.329 -0.310 0.000 1.731 166 c CB -1.556 40.672 42.510 -0.469 0.000 1.852 166 c HN 1.425 nan 8.230 nan 0.000 0.566 167 G N 0.918 109.024 108.800 -1.157 0.000 2.655 167 G HA2 -0.010 3.949 3.960 -0.003 0.000 0.680 167 G HA3 -0.010 3.949 3.960 -0.003 0.000 0.680 167 G C 0.483 175.279 174.900 -0.173 0.000 1.302 167 G CA 0.302 44.971 45.100 -0.718 0.000 0.872 167 G HN 1.178 nan 8.290 nan 0.000 0.540 168 S N -0.649 115.060 115.700 0.015 0.000 2.461 168 S HA 0.574 5.042 4.470 -0.003 0.000 0.228 168 S C 1.121 175.730 174.600 0.015 0.000 1.005 168 S CA 1.827 60.102 58.200 0.124 0.000 0.942 168 S CB 0.110 63.354 63.200 0.074 0.000 0.776 168 S HN 2.524 nan 8.310 nan 0.000 0.514 169 A N 0.036 122.707 122.820 -0.248 0.000 2.567 169 A HA 0.742 5.060 4.320 -0.003 0.000 0.291 169 A C -0.578 176.380 177.584 -1.043 0.000 1.048 169 A CA -0.564 50.930 52.037 -0.905 0.000 0.661 169 A CB 0.044 18.710 19.000 -0.556 0.000 1.288 169 A HN 1.046 nan 8.150 nan 0.000 0.424 170 A N 0.420 122.281 122.820 -1.599 0.000 2.540 170 A HA 0.478 4.796 4.320 -0.003 0.000 0.239 170 A C 0.686 177.903 177.584 -0.611 0.000 1.061 170 A CA 1.234 52.652 52.037 -1.031 0.000 0.758 170 A CB -0.773 17.736 19.000 -0.819 0.000 0.991 170 A HN 1.498 nan 8.150 nan 0.000 0.502 171 E N 0.794 120.666 120.200 -0.547 0.000 2.791 171 E HA -0.252 4.097 4.350 -0.003 0.000 0.271 171 E C 1.157 177.552 176.600 -0.341 0.000 1.044 171 E CA 0.748 56.852 56.400 -0.493 0.000 0.814 171 E CB -2.036 27.381 29.700 -0.470 0.000 1.400 171 E HN 1.073 nan 8.360 nan 0.000 0.423 172 S N -0.628 114.889 115.700 -0.305 0.000 2.453 172 S HA -0.089 4.379 4.470 -0.003 0.000 0.231 172 S C 0.791 175.304 174.600 -0.144 0.000 1.005 172 S CA 0.477 58.556 58.200 -0.203 0.000 0.949 172 S CB 0.273 63.369 63.200 -0.173 0.000 0.774 172 S HN 0.178 nan 8.310 nan 0.000 0.510 173 E N 1.640 121.738 120.200 -0.170 0.000 2.283 173 E HA 0.297 4.646 4.350 -0.003 0.000 0.278 173 E C 0.493 177.024 176.600 -0.116 0.000 1.027 173 E CA -0.271 56.057 56.400 -0.119 0.000 0.843 173 E CB 1.039 30.662 29.700 -0.127 0.000 1.062 173 E HN 0.354 nan 8.360 nan 0.000 0.401 174 K N 1.758 122.135 120.400 -0.039 0.000 2.152 174 K HA -0.200 4.118 4.320 -0.003 0.000 0.206 174 K C 1.373 177.925 176.600 -0.079 0.000 1.048 174 K CA 1.447 57.709 56.287 -0.041 0.000 0.933 174 K CB 0.162 32.670 32.500 0.014 0.000 0.721 174 K HN 0.335 nan 8.250 nan 0.000 0.447 175 E N -0.248 119.898 120.200 -0.090 0.000 2.072 175 E HA -0.124 4.224 4.350 -0.003 0.000 0.190 175 E C 2.110 178.619 176.600 -0.151 0.000 0.982 175 E CA 1.798 58.129 56.400 -0.114 0.000 0.803 175 E CB -0.290 29.331 29.700 -0.132 0.000 0.755 175 E HN 0.430 nan 8.360 nan 0.000 0.453 176 T N -0.642 113.771 114.554 -0.235 0.000 2.857 176 T HA -0.094 4.255 4.350 -0.003 0.000 0.266 176 T C 1.883 176.329 174.700 -0.423 0.000 1.048 176 T CA 1.203 63.068 62.100 -0.391 0.000 1.139 176 T CB -0.117 68.314 68.868 -0.728 0.000 0.874 176 T HN -0.074 nan 8.240 nan 0.000 0.455 177 K N 2.461 122.664 120.400 -0.329 0.000 2.063 177 K HA 0.166 4.484 4.320 -0.003 0.000 0.208 177 K C 2.396 178.916 176.600 -0.134 0.000 1.048 177 K CA 1.539 57.675 56.287 -0.252 0.000 0.928 177 K CB -1.097 31.292 32.500 -0.186 0.000 0.713 177 K HN 0.412 nan 8.250 nan 0.000 0.442 178 A N 0.838 123.609 122.820 -0.082 0.000 1.902 178 A HA -0.100 4.218 4.320 -0.003 0.000 0.217 178 A C 2.297 179.921 177.584 0.067 0.000 1.181 178 A CA 1.607 53.642 52.037 -0.003 0.000 0.623 178 A CB -0.750 18.246 19.000 -0.008 0.000 0.818 178 A HN 0.425 nan 8.150 nan 0.000 0.443 179 L N -0.746 120.516 121.223 0.065 0.000 2.027 179 L HA -0.094 4.245 4.340 -0.003 0.000 0.206 179 L C 2.765 179.726 176.870 0.153 0.000 1.074 179 L CA 1.600 56.544 54.840 0.173 0.000 0.745 179 L CB -0.364 41.855 42.059 0.267 0.000 0.898 179 L HN 0.361 nan 8.230 nan 0.000 0.433 180 A N -0.474 122.353 122.820 0.012 0.000 1.902 180 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 180 A C 1.894 179.543 177.584 0.108 0.000 1.181 180 A CA 1.922 53.901 52.037 -0.097 0.000 0.623 180 A CB -0.721 17.971 19.000 -0.513 0.000 0.818 180 A HN 0.518 nan 8.150 nan 0.000 0.443 181 D N -1.112 119.320 120.400 0.053 0.000 2.097 181 D HA -0.135 4.504 4.640 -0.003 0.000 0.195 181 D C 1.617 177.973 176.300 0.093 0.000 0.989 181 D CA 1.270 55.311 54.000 0.067 0.000 0.827 181 D CB -0.435 40.390 40.800 0.042 0.000 0.966 181 D HN 0.472 nan 8.370 nan 0.000 0.456 182 F N 1.168 121.130 119.950 0.020 0.000 2.102 182 F HA -0.109 4.416 4.527 -0.003 0.000 0.298 182 F C 2.203 177.991 175.800 -0.020 0.000 1.105 182 F CA 1.149 59.152 58.000 0.004 0.000 1.239 182 F CB -0.173 38.844 39.000 0.029 0.000 0.991 182 F HN -0.119 nan 8.300 nan 0.000 0.474 183 I N 0.003 120.634 120.570 0.101 0.000 2.252 183 I HA -0.271 3.898 4.170 -0.003 0.000 0.245 183 I C 2.495 178.586 176.117 -0.043 0.000 1.102 183 I CA 1.203 62.499 61.300 -0.006 0.000 1.385 183 I CB -0.477 37.577 38.000 0.091 0.000 1.064 183 I HN 0.088 nan 8.210 nan 0.000 0.414 184 R N 0.715 121.260 120.500 0.075 0.000 2.120 184 R HA -0.138 4.200 4.340 -0.003 0.000 0.234 184 R C 1.629 177.887 176.300 -0.070 0.000 1.123 184 R CA 1.473 57.590 56.100 0.028 0.000 0.975 184 R CB -0.411 29.958 30.300 0.115 0.000 0.866 184 R HN 0.518 nan 8.270 nan 0.000 0.446 185 N N 0.072 118.688 118.700 -0.141 0.000 2.467 185 N HA -0.008 4.731 4.740 -0.003 0.000 0.184 185 N C -0.392 174.972 175.510 -0.243 0.000 1.106 185 N CA 0.123 53.064 53.050 -0.181 0.000 0.892 185 N CB 0.270 38.638 38.487 -0.199 0.000 0.969 185 N HN 0.108 nan 8.380 nan 0.000 0.454 186 N N 0.237 118.762 118.700 -0.291 0.000 2.576 186 N HA 0.022 4.760 4.740 -0.003 0.000 0.269 186 N C 0.088 175.536 175.510 -0.103 0.000 1.058 186 N CA 0.081 52.987 53.050 -0.240 0.000 0.860 186 N CB 1.688 39.904 38.487 -0.453 0.000 1.249 186 N HN 0.053 nan 8.380 nan 0.000 0.525 187 S N 0.845 116.529 115.700 -0.027 0.000 2.474 187 S HA -0.362 4.106 4.470 -0.003 0.000 0.267 187 S C 1.448 176.061 174.600 0.022 0.000 1.360 187 S CA 2.377 60.572 58.200 -0.008 0.000 1.530 187 S CB -1.277 61.918 63.200 -0.008 0.000 2.034 187 S HN 0.653 nan 8.310 nan 0.000 0.755 188 S N 0.757 116.487 115.700 0.049 0.000 2.527 188 S HA 0.463 4.931 4.470 -0.003 0.000 0.227 188 S C 0.610 175.291 174.600 0.135 0.000 1.059 188 S CA 0.038 58.295 58.200 0.095 0.000 0.919 188 S CB -0.315 62.969 63.200 0.139 0.000 0.805 188 S HN 0.634 nan 8.310 nan 0.000 0.500 189 I N 3.046 123.708 120.570 0.152 0.000 2.436 189 I HA 0.199 4.367 4.170 -0.003 0.000 0.289 189 I C 0.895 177.109 176.117 0.161 0.000 1.083 189 I CA -0.352 61.077 61.300 0.215 0.000 1.372 189 I CB 0.892 39.035 38.000 0.238 0.000 1.408 189 I HN 0.117 nan 8.210 nan 0.000 0.516 190 K N 5.026 125.537 120.400 0.186 0.000 2.348 190 K HA 0.398 4.716 4.320 -0.003 0.000 0.194 190 K C 0.190 176.964 176.600 0.290 0.000 1.052 190 K CA 0.228 56.631 56.287 0.193 0.000 1.004 190 K CB 0.842 33.441 32.500 0.164 0.000 0.873 190 K HN 0.643 nan 8.250 nan 0.000 0.523 191 A N 0.569 123.571 122.820 0.303 0.000 2.515 191 A HA 0.592 4.910 4.320 -0.003 0.000 0.298 191 A C -2.011 175.831 177.584 0.429 0.000 1.059 191 A CA -0.638 51.622 52.037 0.372 0.000 0.698 191 A CB 1.233 20.443 19.000 0.350 0.000 1.289 191 A HN 0.138 nan 8.150 nan 0.000 0.404 192 Y N 1.903 122.380 120.300 0.296 0.000 2.331 192 Y HA 0.704 5.252 4.550 -0.003 0.000 0.334 192 Y C -1.536 174.584 175.900 0.366 0.000 0.960 192 Y CA -0.973 57.329 58.100 0.337 0.000 1.130 192 Y CB 1.374 39.967 38.460 0.222 0.000 1.164 192 Y HN 0.580 nan 8.280 nan 0.000 0.458 193 L N 6.338 127.431 121.223 -0.216 0.000 2.376 193 L HA 0.519 4.857 4.340 -0.003 0.000 0.275 193 L C -0.406 176.288 176.870 -0.294 0.000 0.987 193 L CA -0.784 54.012 54.840 -0.074 0.000 0.828 193 L CB 2.122 44.218 42.059 0.062 0.000 1.249 193 L HN 0.631 nan 8.230 nan 0.000 0.409 194 T N 4.364 118.828 114.554 -0.150 0.000 2.812 194 T HA 0.587 4.935 4.350 -0.003 0.000 0.282 194 T C -0.501 174.309 174.700 0.183 0.000 0.990 194 T CA -0.457 61.609 62.100 -0.056 0.000 0.960 194 T CB 0.636 69.460 68.868 -0.073 0.000 0.948 194 T HN 0.244 nan 8.240 nan 0.000 0.438 195 I N 6.353 126.988 120.570 0.107 0.000 2.321 195 I HA 0.431 4.599 4.170 -0.003 0.000 0.291 195 I C 0.633 176.798 176.117 0.081 0.000 0.998 195 I CA -0.486 60.898 61.300 0.141 0.000 1.227 195 I CB 0.688 38.739 38.000 0.085 0.000 1.368 195 I HN 0.699 nan 8.210 nan 0.000 0.466 196 H N 3.383 122.563 119.070 0.184 0.000 2.908 196 H HA 0.687 5.241 4.556 -0.003 0.000 0.350 196 H C -0.412 175.070 175.328 0.257 0.000 1.217 196 H CA -0.601 55.587 56.048 0.234 0.000 1.168 196 H CB 2.639 32.529 29.762 0.213 0.000 1.891 196 H HN 0.616 nan 8.280 nan 0.000 0.566 197 S N 0.055 116.032 115.700 0.461 0.000 2.607 197 S HA 0.539 5.007 4.470 -0.003 0.000 0.273 197 S C -1.470 173.378 174.600 0.412 0.000 1.148 197 S CA -0.880 57.558 58.200 0.397 0.000 0.833 197 S CB 1.890 65.350 63.200 0.432 0.000 1.130 197 S HN 0.615 nan 8.310 nan 0.000 0.470 198 Y N -1.385 118.980 120.300 0.109 0.000 2.630 198 Y HA 0.925 5.473 4.550 -0.003 0.000 0.337 198 Y C 0.645 176.497 175.900 -0.080 0.000 1.051 198 Y CA -0.930 57.161 58.100 -0.014 0.000 1.121 198 Y CB 1.528 39.912 38.460 -0.127 0.000 1.299 198 Y HN 0.726 nan 8.280 nan 0.000 0.498 199 S N -1.281 114.406 115.700 -0.022 0.000 4.530 199 S HA -0.096 4.372 4.470 -0.003 0.000 0.055 199 S C -0.635 173.813 174.600 -0.253 0.000 0.852 199 S CA 0.035 58.153 58.200 -0.137 0.000 1.039 199 S CB -0.792 62.258 63.200 -0.249 0.000 0.509 199 S HN 0.797 nan 8.310 nan 0.000 0.791 200 Q N 0.400 119.949 119.800 -0.417 0.000 2.453 200 Q HA -0.146 4.193 4.340 -0.003 0.000 0.350 200 Q C -0.674 174.705 176.000 -1.036 0.000 1.447 200 Q CA 1.063 56.184 55.803 -1.135 0.000 0.968 200 Q CB -1.180 27.093 28.738 -0.774 0.000 1.175 200 Q HN 0.608 nan 8.270 nan 0.000 0.354 201 M N 0.810 120.034 119.600 -0.626 0.000 2.531 201 M HA 0.605 5.083 4.480 -0.003 0.000 0.286 201 M C -0.674 175.611 176.300 -0.026 0.000 1.232 201 M CA -0.775 54.407 55.300 -0.196 0.000 0.877 201 M CB 2.190 34.676 32.600 -0.190 0.000 1.726 201 M HN 0.158 nan 8.290 nan 0.000 0.463 202 I N 3.510 124.064 120.570 -0.027 0.000 2.382 202 I HA 0.377 4.545 4.170 -0.003 0.000 0.286 202 I C -1.156 174.914 176.117 -0.079 0.000 1.002 202 I CA -0.834 60.311 61.300 -0.259 0.000 1.135 202 I CB 1.235 38.936 38.000 -0.499 0.000 1.288 202 I HN 0.326 nan 8.210 nan 0.000 0.448 203 L N 7.182 128.366 121.223 -0.064 0.000 2.331 203 L HA 0.533 4.871 4.340 -0.003 0.000 0.275 203 L C -0.370 176.570 176.870 0.117 0.000 1.022 203 L CA -0.752 54.038 54.840 -0.082 0.000 0.812 203 L CB 1.050 43.013 42.059 -0.161 0.000 1.257 203 L HN 0.478 nan 8.230 nan 0.000 0.435 204 Y N 0.084 120.412 120.300 0.046 0.000 2.633 204 Y HA 0.806 5.354 4.550 -0.003 0.000 0.339 204 Y C -2.754 173.005 175.900 -0.236 0.000 1.045 204 Y CA -3.441 54.600 58.100 -0.098 0.000 1.098 204 Y CB 0.063 38.452 38.460 -0.119 0.000 1.296 204 Y HN 0.364 nan 8.280 nan 0.000 0.494 205 P HA 0.083 nan 4.420 nan 0.000 0.269 205 P C -1.425 175.629 177.300 -0.410 0.000 1.217 205 P CA 0.420 63.197 63.100 -0.538 0.000 0.783 205 P CB 0.292 31.263 31.700 -1.216 0.000 0.898 206 Y N -0.551 119.602 120.300 -0.245 0.000 2.528 206 Y HA 0.316 4.864 4.550 -0.003 0.000 0.335 206 Y C 1.640 177.374 175.900 -0.277 0.000 1.093 206 Y CA 0.193 58.098 58.100 -0.325 0.000 1.134 206 Y CB 1.658 39.795 38.460 -0.537 0.000 1.253 206 Y HN 0.241 nan 8.280 nan 0.000 0.478 207 S N -0.152 115.526 115.700 -0.037 0.000 2.514 207 S HA -0.068 4.400 4.470 -0.003 0.000 0.223 207 S C 1.275 175.855 174.600 -0.033 0.000 1.046 207 S CA 0.034 58.206 58.200 -0.046 0.000 0.914 207 S CB -0.081 63.128 63.200 0.015 0.000 0.807 207 S HN 0.775 nan 8.310 nan 0.000 0.497 208 Y N 1.777 122.093 120.300 0.026 0.000 2.546 208 Y HA 0.515 5.063 4.550 -0.003 0.000 0.287 208 Y C 0.215 176.045 175.900 -0.117 0.000 1.158 208 Y CA -0.202 57.881 58.100 -0.029 0.000 1.307 208 Y CB -0.253 38.227 38.460 0.032 0.000 1.036 208 Y HN 0.071 nan 8.280 nan 0.000 0.532 209 D N -2.226 117.943 120.400 -0.385 0.000 2.599 209 D HA 0.215 4.853 4.640 -0.003 0.000 0.252 209 D C -0.636 175.462 176.300 -0.338 0.000 1.232 209 D CA -0.819 52.974 54.000 -0.346 0.000 0.819 209 D CB 0.552 41.141 40.800 -0.352 0.000 1.401 209 D HN -0.036 nan 8.370 nan 0.000 0.429 210 Y N 0.462 120.704 120.300 -0.096 0.000 2.529 210 Y HA 0.069 4.617 4.550 -0.003 0.000 0.290 210 Y C 0.978 176.841 175.900 -0.062 0.000 1.177 210 Y CA -0.036 58.025 58.100 -0.065 0.000 1.305 210 Y CB 0.125 38.560 38.460 -0.042 0.000 1.047 210 Y HN 0.177 nan 8.280 nan 0.000 0.522 211 K N 1.018 121.420 120.400 0.003 0.000 2.380 211 K HA 0.205 4.524 4.320 -0.003 0.000 0.267 211 K C -0.766 175.890 176.600 0.094 0.000 0.990 211 K CA -0.029 56.250 56.287 -0.013 0.000 0.946 211 K CB 0.713 33.122 32.500 -0.152 0.000 0.937 211 K HN 0.131 nan 8.250 nan 0.000 0.491 212 L N 2.470 123.769 121.223 0.127 0.000 2.331 212 L HA 0.448 4.786 4.340 -0.003 0.000 0.275 212 L C -1.967 175.014 176.870 0.186 0.000 1.022 212 L CA -2.735 52.201 54.840 0.161 0.000 0.812 212 L CB 1.642 43.762 42.059 0.100 0.000 1.257 212 L HN 0.716 nan 8.230 nan 0.000 0.435 213 P HA -0.022 nan 4.420 nan 0.000 0.272 213 P C 0.162 177.491 177.300 0.047 0.000 1.223 213 P CA -0.186 62.869 63.100 -0.076 0.000 0.784 213 P CB 0.823 32.099 31.700 -0.707 0.000 0.923 214 E N 3.136 123.424 120.200 0.146 0.000 2.160 214 E HA -0.217 4.131 4.350 -0.003 0.000 0.195 214 E C 0.543 177.171 176.600 0.048 0.000 0.991 214 E CA 1.622 58.081 56.400 0.097 0.000 0.810 214 E CB -0.366 29.396 29.700 0.103 0.000 0.742 214 E HN 0.693 nan 8.360 nan 0.000 0.466 215 N N -0.083 118.638 118.700 0.036 0.000 2.451 215 N HA 0.019 4.757 4.740 -0.003 0.000 0.264 215 N C 0.826 176.281 175.510 -0.091 0.000 1.167 215 N CA 0.248 53.285 53.050 -0.021 0.000 0.898 215 N CB -0.294 38.167 38.487 -0.042 0.000 1.176 215 N HN 0.144 nan 8.380 nan 0.000 0.507 216 N N 0.562 119.211 118.700 -0.084 0.000 2.309 216 N HA -0.180 4.558 4.740 -0.003 0.000 0.182 216 N C 1.757 177.185 175.510 -0.137 0.000 1.018 216 N CA 1.002 53.967 53.050 -0.141 0.000 0.876 216 N CB -0.014 38.473 38.487 0.000 0.000 0.972 216 N HN 0.313 nan 8.380 nan 0.000 0.434 217 A N 0.784 123.571 122.820 -0.054 0.000 1.898 217 A HA -0.186 4.132 4.320 -0.003 0.000 0.216 217 A C 2.209 179.762 177.584 -0.053 0.000 1.181 217 A CA 1.490 53.511 52.037 -0.026 0.000 0.620 217 A CB -0.850 18.154 19.000 0.007 0.000 0.819 217 A HN 0.563 nan 8.150 nan 0.000 0.442 218 E N -0.053 120.116 120.200 -0.052 0.000 2.072 218 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 218 E C 1.941 178.478 176.600 -0.105 0.000 0.985 218 E CA 1.078 57.459 56.400 -0.032 0.000 0.801 218 E CB -0.211 29.514 29.700 0.042 0.000 0.750 218 E HN 0.621 nan 8.360 nan 0.000 0.452 219 L N 1.181 122.275 121.223 -0.216 0.000 2.083 219 L HA -0.185 4.154 4.340 -0.003 0.000 0.209 219 L C 2.710 179.328 176.870 -0.419 0.000 1.083 219 L CA 1.046 55.675 54.840 -0.352 0.000 0.752 219 L CB -0.673 40.898 42.059 -0.813 0.000 0.899 219 L HN 0.312 nan 8.230 nan 0.000 0.433 220 N N 0.345 118.811 118.700 -0.390 0.000 2.142 220 N HA -0.186 4.552 4.740 -0.003 0.000 0.186 220 N C 1.560 177.025 175.510 -0.076 0.000 1.023 220 N CA 1.226 54.250 53.050 -0.044 0.000 0.852 220 N CB 0.029 38.593 38.487 0.127 0.000 0.998 220 N HN 0.345 nan 8.380 nan 0.000 0.424 221 N N 1.289 119.931 118.700 -0.097 0.000 2.166 221 N HA -0.135 4.603 4.740 -0.003 0.000 0.186 221 N C 1.745 177.131 175.510 -0.207 0.000 1.019 221 N CA 0.448 53.431 53.050 -0.112 0.000 0.856 221 N CB -0.495 37.958 38.487 -0.057 0.000 0.993 221 N HN 0.256 nan 8.380 nan 0.000 0.426 222 L N 1.179 122.257 121.223 -0.242 0.000 2.027 222 L HA 0.032 4.370 4.340 -0.003 0.000 0.206 222 L C 2.086 178.747 176.870 -0.348 0.000 1.074 222 L CA 1.510 56.167 54.840 -0.305 0.000 0.745 222 L CB -1.058 40.830 42.059 -0.285 0.000 0.898 222 L HN 0.108 nan 8.230 nan 0.000 0.433 223 A N -0.519 122.086 122.820 -0.358 0.000 1.933 223 A HA -0.262 4.056 4.320 -0.003 0.000 0.218 223 A C 2.435 179.524 177.584 -0.824 0.000 1.175 223 A CA 1.891 53.613 52.037 -0.526 0.000 0.628 223 A CB -0.620 18.252 19.000 -0.213 0.000 0.814 223 A HN 0.527 nan 8.150 nan 0.000 0.444 224 K N -0.175 119.648 120.400 -0.962 0.000 2.057 224 K HA -0.086 4.232 4.320 -0.003 0.000 0.207 224 K C 2.033 178.309 176.600 -0.539 0.000 1.049 224 K CA 1.408 57.123 56.287 -0.954 0.000 0.931 224 K CB -0.343 31.867 32.500 -0.483 0.000 0.714 224 K HN 0.337 nan 8.250 nan 0.000 0.440 225 A N 0.710 123.237 122.820 -0.488 0.000 1.968 225 A HA 0.038 4.357 4.320 -0.003 0.000 0.217 225 A C 2.281 179.374 177.584 -0.817 0.000 1.169 225 A CA 1.443 53.127 52.037 -0.588 0.000 0.638 225 A CB -0.632 18.021 19.000 -0.578 0.000 0.812 225 A HN 0.481 nan 8.150 nan 0.000 0.446 226 A N 0.084 122.488 122.820 -0.693 0.000 1.898 226 A HA 0.012 4.331 4.320 -0.003 0.000 0.216 226 A C 2.287 179.632 177.584 -0.397 0.000 1.181 226 A CA 2.007 53.735 52.037 -0.515 0.000 0.620 226 A CB -1.128 17.664 19.000 -0.348 0.000 0.819 226 A HN 1.106 nan 8.150 nan 0.000 0.442 227 V N -1.621 118.061 119.914 -0.387 0.000 2.548 227 V HA -0.145 3.973 4.120 -0.003 0.000 0.249 227 V C 2.163 178.133 176.094 -0.207 0.000 1.055 227 V CA 2.305 64.444 62.300 -0.269 0.000 1.065 227 V CB -0.850 30.910 31.823 -0.105 0.000 0.681 227 V HN 0.554 nan 8.190 nan 0.000 0.462 228 K N -0.105 120.153 120.400 -0.236 0.000 2.026 228 K HA -0.199 4.120 4.320 -0.003 0.000 0.208 228 K C 2.352 178.845 176.600 -0.178 0.000 1.048 228 K CA 1.710 57.892 56.287 -0.175 0.000 0.929 228 K CB -0.193 32.196 32.500 -0.184 0.000 0.713 228 K HN 0.455 nan 8.250 nan 0.000 0.439 229 E N 1.138 121.185 120.200 -0.254 0.000 2.058 229 E HA -0.212 4.136 4.350 -0.003 0.000 0.194 229 E C 2.052 178.566 176.600 -0.142 0.000 0.997 229 E CA 0.979 57.268 56.400 -0.185 0.000 0.801 229 E CB -0.279 29.296 29.700 -0.209 0.000 0.746 229 E HN 0.375 nan 8.360 nan 0.000 0.450 230 L N 0.310 121.424 121.223 -0.182 0.000 2.079 230 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 230 L C 2.210 179.003 176.870 -0.127 0.000 1.081 230 L CA 1.689 56.420 54.840 -0.182 0.000 0.752 230 L CB -0.224 41.627 42.059 -0.346 0.000 0.896 230 L HN 0.060 nan 8.230 nan 0.000 0.433 231 A N -0.853 121.905 122.820 -0.103 0.000 2.067 231 A HA -0.170 4.148 4.320 -0.003 0.000 0.219 231 A C 2.261 179.817 177.584 -0.047 0.000 1.158 231 A CA 1.591 53.604 52.037 -0.040 0.000 0.661 231 A CB -1.008 17.982 19.000 -0.017 0.000 0.801 231 A HN 0.633 nan 8.150 nan 0.000 0.452 232 T N -2.302 112.206 114.554 -0.077 0.000 2.929 232 T HA -0.105 4.244 4.350 -0.003 0.000 0.271 232 T C 1.622 176.252 174.700 -0.117 0.000 1.085 232 T CA 1.460 63.515 62.100 -0.075 0.000 1.125 232 T CB -0.270 68.556 68.868 -0.070 0.000 0.874 232 T HN 0.174 nan 8.240 nan 0.000 0.494 233 L N -0.561 120.544 121.223 -0.197 0.000 2.071 233 L HA 0.292 4.630 4.340 -0.003 0.000 0.201 233 L C 1.364 177.950 176.870 -0.474 0.000 1.076 233 L CA 1.451 56.027 54.840 -0.439 0.000 0.755 233 L CB -0.342 41.316 42.059 -0.668 0.000 0.915 233 L HN 0.278 nan 8.230 nan 0.000 0.445 234 Y N -1.296 119.012 120.300 0.013 0.000 2.563 234 Y HA 0.507 5.055 4.550 -0.003 0.000 0.250 234 Y C 1.528 177.442 175.900 0.023 0.000 1.126 234 Y CA -0.222 57.890 58.100 0.019 0.000 1.231 234 Y CB 0.257 38.730 38.460 0.021 0.000 1.288 234 Y HN 0.174 nan 8.280 nan 0.000 0.537 235 G N 0.365 109.240 108.800 0.125 0.000 2.157 235 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.248 235 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.248 235 G C 0.228 175.192 174.900 0.106 0.000 0.979 235 G CA 0.272 45.428 45.100 0.092 0.000 0.650 235 G HN 0.220 nan 8.290 nan 0.000 0.529 236 T N 0.946 115.586 114.554 0.144 0.000 2.888 236 T HA 0.405 4.753 4.350 -0.003 0.000 0.301 236 T C 0.434 175.249 174.700 0.192 0.000 1.001 236 T CA 0.726 62.931 62.100 0.174 0.000 1.147 236 T CB 1.365 70.373 68.868 0.232 0.000 0.931 236 T HN 0.456 nan 8.240 nan 0.000 0.541 237 K N 3.100 123.613 120.400 0.187 0.000 2.234 237 K HA 0.360 4.678 4.320 -0.003 0.000 0.277 237 K C -1.624 175.138 176.600 0.270 0.000 1.038 237 K CA -0.463 55.933 56.287 0.181 0.000 0.888 237 K CB 0.244 32.800 32.500 0.094 0.000 1.091 237 K HN 0.429 nan 8.250 nan 0.000 0.467 238 Y N 1.450 121.765 120.300 0.025 0.000 2.446 238 Y HA 0.393 4.941 4.550 -0.003 0.000 0.338 238 Y C 0.623 176.551 175.900 0.047 0.000 1.055 238 Y CA -0.635 57.479 58.100 0.022 0.000 1.101 238 Y CB 1.905 40.370 38.460 0.008 0.000 1.221 238 Y HN 0.747 nan 8.280 nan 0.000 0.460 239 T N -0.126 114.490 114.554 0.104 0.000 2.937 239 T HA 0.805 5.153 4.350 -0.003 0.000 0.283 239 T C -1.240 173.516 174.700 0.093 0.000 1.012 239 T CA -0.604 61.511 62.100 0.026 0.000 0.997 239 T CB 1.778 70.570 68.868 -0.127 0.000 1.136 239 T HN 0.566 nan 8.240 nan 0.000 0.551 240 Y N -2.806 117.461 120.300 -0.056 0.000 2.656 240 Y HA 0.782 5.331 4.550 -0.003 0.000 0.334 240 Y C -0.302 175.541 175.900 -0.095 0.000 1.179 240 Y CA -0.778 57.280 58.100 -0.070 0.000 1.050 240 Y CB 0.998 39.448 38.460 -0.017 0.000 1.308 240 Y HN 1.271 nan 8.280 nan 0.000 0.456 241 G N 0.060 108.817 108.800 -0.071 0.000 2.359 241 G HA2 0.365 4.323 3.960 -0.003 0.000 0.293 241 G HA3 0.365 4.323 3.960 -0.003 0.000 0.293 241 G C -3.560 170.776 174.900 -0.941 0.000 1.300 241 G CA -0.972 43.910 45.100 -0.364 0.000 0.888 241 G HN 0.541 nan 8.290 nan 0.000 0.541 242 P HA 0.205 nan 4.420 nan 0.000 0.268 242 P C 1.282 178.351 177.300 -0.386 0.000 1.205 242 P CA 0.813 63.505 63.100 -0.679 0.000 0.771 242 P CB 1.001 32.532 31.700 -0.282 0.000 0.858 243 G N 3.184 111.791 108.800 -0.321 0.000 2.476 243 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.218 243 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.218 243 G C 1.617 176.405 174.900 -0.187 0.000 1.164 243 G CA 1.060 46.014 45.100 -0.244 0.000 0.768 243 G HN 0.584 nan 8.290 nan 0.000 0.560 244 A N 0.438 123.178 122.820 -0.134 0.000 1.908 244 A HA -0.038 4.280 4.320 -0.003 0.000 0.218 244 A C 2.601 180.213 177.584 0.046 0.000 1.181 244 A CA 2.886 54.860 52.037 -0.104 0.000 0.627 244 A CB -0.868 17.978 19.000 -0.256 0.000 0.818 244 A HN 0.612 nan 8.150 nan 0.000 0.445 245 T N -5.136 109.456 114.554 0.063 0.000 3.037 245 T HA 0.057 4.405 4.350 -0.003 0.000 0.251 245 T C 1.518 176.188 174.700 -0.049 0.000 1.079 245 T CA 1.356 63.498 62.100 0.071 0.000 1.067 245 T CB -0.073 68.823 68.868 0.047 0.000 0.948 245 T HN 0.251 nan 8.240 nan 0.000 0.496 246 T N 0.913 115.390 114.554 -0.129 0.000 3.031 246 T HA 0.341 4.690 4.350 -0.003 0.000 0.254 246 T C 1.369 175.944 174.700 -0.208 0.000 1.060 246 T CA 0.524 62.517 62.100 -0.180 0.000 1.135 246 T CB 0.074 68.802 68.868 -0.234 0.000 0.896 246 T HN 0.319 nan 8.240 nan 0.000 0.472 247 I N -0.617 119.790 120.570 -0.271 0.000 3.669 247 I HA 0.329 4.497 4.170 -0.003 0.000 0.255 247 I C -1.478 174.432 176.117 -0.344 0.000 1.144 247 I CA 0.060 61.104 61.300 -0.426 0.000 1.447 247 I CB 0.996 38.556 38.000 -0.733 0.000 1.622 247 I HN 0.247 nan 8.210 nan 0.000 0.435 248 Y N -1.833 118.425 120.300 -0.070 0.000 2.661 248 Y HA 0.622 5.171 4.550 -0.003 0.000 0.339 248 Y C -3.130 172.720 175.900 -0.083 0.000 1.186 248 Y CA -3.323 54.743 58.100 -0.056 0.000 1.137 248 Y CB -0.771 37.657 38.460 -0.053 0.000 1.354 248 Y HN -0.146 nan 8.280 nan 0.000 0.469 249 P HA 0.529 nan 4.420 nan 0.000 0.267 249 P C -0.908 176.437 177.300 0.075 0.000 1.205 249 P CA 0.516 63.601 63.100 -0.026 0.000 0.765 249 P CB 0.844 32.438 31.700 -0.177 0.000 0.828 250 A N 2.433 125.299 122.820 0.077 0.000 2.532 250 A HA 0.669 4.988 4.320 -0.003 0.000 0.296 250 A C -0.921 176.732 177.584 0.116 0.000 1.058 250 A CA -0.507 51.585 52.037 0.091 0.000 0.729 250 A CB 1.071 20.181 19.000 0.183 0.000 1.285 250 A HN 0.496 nan 8.150 nan 0.000 0.396 251 A N 0.642 123.509 122.820 0.079 0.000 2.279 251 A HA 0.799 5.118 4.320 -0.003 0.000 0.303 251 A C 1.303 178.959 177.584 0.120 0.000 1.108 251 A CA 0.286 52.392 52.037 0.114 0.000 0.830 251 A CB 0.372 19.377 19.000 0.007 0.000 1.106 251 A HN 2.857 nan 8.150 nan 0.000 0.493 252 G N -0.246 108.662 108.800 0.179 0.000 2.136 252 G HA2 0.076 4.034 3.960 -0.003 0.000 0.242 252 G HA3 0.076 4.034 3.960 -0.003 0.000 0.242 252 G C 0.692 175.800 174.900 0.347 0.000 0.989 252 G CA 0.486 45.754 45.100 0.279 0.000 0.682 252 G HN 1.795 nan 8.290 nan 0.000 0.522 253 G N -0.265 108.695 108.800 0.267 0.000 2.448 253 G HA2 0.609 4.567 3.960 -0.003 0.000 0.285 253 G HA3 0.609 4.567 3.960 -0.003 0.000 0.285 253 G C 1.174 176.090 174.900 0.026 0.000 1.176 253 G CA 0.840 46.038 45.100 0.164 0.000 0.852 253 G HN 1.202 nan 8.290 nan 0.000 0.530 254 S N 0.150 115.666 115.700 -0.306 0.000 2.428 254 S HA -0.129 4.339 4.470 -0.003 0.000 0.230 254 S C 1.696 176.191 174.600 -0.174 0.000 1.014 254 S CA 1.485 59.292 58.200 -0.655 0.000 0.957 254 S CB -0.152 62.518 63.200 -0.882 0.000 0.784 254 S HN 0.672 nan 8.310 nan 0.000 0.499 255 D N 2.170 122.599 120.400 0.049 0.000 2.097 255 D HA -0.152 4.486 4.640 -0.003 0.000 0.197 255 D C 1.207 177.577 176.300 0.116 0.000 0.984 255 D CA 1.415 55.526 54.000 0.184 0.000 0.826 255 D CB -0.918 39.986 40.800 0.173 0.000 0.973 255 D HN 0.260 nan 8.370 nan 0.000 0.460 256 D N -0.271 120.225 120.400 0.159 0.000 2.117 256 D HA -0.116 4.522 4.640 -0.003 0.000 0.197 256 D C 1.704 178.216 176.300 0.354 0.000 0.987 256 D CA 0.734 54.905 54.000 0.284 0.000 0.829 256 D CB -0.699 40.430 40.800 0.548 0.000 0.961 256 D HN 0.397 nan 8.370 nan 0.000 0.460 257 W N 2.012 123.379 121.300 0.112 0.000 2.355 257 W HA -0.140 4.518 4.660 -0.003 0.000 0.309 257 W C 2.364 178.877 176.519 -0.009 0.000 1.206 257 W CA 2.394 59.785 57.345 0.076 0.000 1.284 257 W CB -0.420 29.078 29.460 0.064 0.000 1.145 257 W HN -0.043 nan 8.180 nan 0.000 0.502 258 A N -0.695 122.008 122.820 -0.195 0.000 1.933 258 A HA -0.261 4.058 4.320 -0.003 0.000 0.218 258 A C 1.898 179.276 177.584 -0.344 0.000 1.175 258 A CA 1.743 53.475 52.037 -0.508 0.000 0.628 258 A CB -1.601 17.064 19.000 -0.558 0.000 0.814 258 A HN 0.606 nan 8.150 nan 0.000 0.444 259 Y N 0.866 121.025 120.300 -0.236 0.000 2.181 259 Y HA -0.185 4.363 4.550 -0.003 0.000 0.288 259 Y C 1.519 177.312 175.900 -0.177 0.000 1.146 259 Y CA 2.009 59.989 58.100 -0.201 0.000 1.164 259 Y CB -0.038 38.288 38.460 -0.224 0.000 0.982 259 Y HN 0.316 nan 8.280 nan 0.000 0.515 260 D N -0.394 119.996 120.400 -0.016 0.000 2.348 260 D HA -0.113 4.526 4.640 -0.003 0.000 0.216 260 D C 1.646 177.780 176.300 -0.277 0.000 0.970 260 D CA 0.624 54.599 54.000 -0.041 0.000 0.889 260 D CB -0.045 40.840 40.800 0.141 0.000 0.912 260 D HN 0.472 nan 8.370 nan 0.000 0.524 261 Q N -0.636 118.870 119.800 -0.490 0.000 2.432 261 Q HA 0.109 4.447 4.340 -0.003 0.000 0.205 261 Q C 1.339 177.122 176.000 -0.362 0.000 0.945 261 Q CA 0.748 56.247 55.803 -0.508 0.000 0.924 261 Q CB 0.843 29.111 28.738 -0.783 0.000 1.016 261 Q HN 0.372 nan 8.270 nan 0.000 0.503 262 G N 0.677 109.242 108.800 -0.391 0.000 2.192 262 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.193 262 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.193 262 G C 0.132 174.822 174.900 -0.351 0.000 0.999 262 G CA -0.398 44.487 45.100 -0.358 0.000 0.659 262 G HN 0.276 nan 8.290 nan 0.000 0.503 263 I N 1.907 122.271 120.570 -0.343 0.000 2.329 263 I HA 0.175 4.343 4.170 -0.003 0.000 0.295 263 I C 1.421 177.362 176.117 -0.293 0.000 1.109 263 I CA -0.559 60.614 61.300 -0.211 0.000 1.297 263 I CB 0.988 38.934 38.000 -0.090 0.000 1.433 263 I HN -0.118 nan 8.210 nan 0.000 0.509 264 K N 4.749 124.938 120.400 -0.351 0.000 2.366 264 K HA -0.012 4.306 4.320 -0.003 0.000 0.198 264 K C -0.289 175.998 176.600 -0.522 0.000 1.044 264 K CA 0.926 56.892 56.287 -0.535 0.000 0.973 264 K CB -0.174 31.939 32.500 -0.647 0.000 0.767 264 K HN 0.419 nan 8.250 nan 0.000 0.475 265 Y N 0.165 120.464 120.300 -0.001 0.000 2.478 265 Y HA 0.309 4.857 4.550 -0.003 0.000 0.329 265 Y C -0.016 175.812 175.900 -0.120 0.000 0.967 265 Y CA -0.766 57.288 58.100 -0.077 0.000 1.255 265 Y CB 1.521 40.050 38.460 0.115 0.000 1.103 265 Y HN -0.266 nan 8.280 nan 0.000 0.497 266 S N 4.449 119.972 115.700 -0.295 0.000 2.647 266 S HA 0.805 5.274 4.470 -0.003 0.000 0.300 266 S C -1.529 172.866 174.600 -0.342 0.000 1.129 266 S CA -0.420 57.737 58.200 -0.072 0.000 1.029 266 S CB 0.206 63.479 63.200 0.122 0.000 1.007 266 S HN 0.341 nan 8.310 nan 0.000 0.484 267 F N 1.808 121.925 119.950 0.277 0.000 2.569 267 F HA 0.420 4.945 4.527 -0.003 0.000 0.312 267 F C 0.381 176.300 175.800 0.199 0.000 1.109 267 F CA -0.614 57.508 58.000 0.204 0.000 0.919 267 F CB 2.354 41.492 39.000 0.230 0.000 1.211 267 F HN 0.304 nan 8.300 nan 0.000 0.446 268 T N 3.795 118.525 114.554 0.292 0.000 2.744 268 T HA 0.462 4.810 4.350 -0.003 0.000 0.291 268 T C -0.731 174.083 174.700 0.190 0.000 0.957 268 T CA -0.222 62.006 62.100 0.213 0.000 1.002 268 T CB 0.017 68.892 68.868 0.013 0.000 0.919 268 T HN 0.142 nan 8.240 nan 0.000 0.468 269 F N 2.631 122.660 119.950 0.131 0.000 2.404 269 F HA 0.357 4.883 4.527 -0.003 0.000 0.345 269 F C 0.989 176.867 175.800 0.130 0.000 1.110 269 F CA -0.842 57.230 58.000 0.119 0.000 1.130 269 F CB 1.075 40.112 39.000 0.062 0.000 1.129 269 F HN 0.331 nan 8.300 nan 0.000 0.500 270 E N 5.138 125.462 120.200 0.207 0.000 2.114 270 E HA 0.336 4.685 4.350 -0.003 0.000 0.266 270 E C -0.208 176.452 176.600 0.099 0.000 0.896 270 E CA -0.261 56.214 56.400 0.125 0.000 0.750 270 E CB 1.579 31.250 29.700 -0.048 0.000 1.121 270 E HN 0.533 nan 8.360 nan 0.000 0.413 271 L N 1.479 122.822 121.223 0.200 0.000 2.682 271 L HA 0.404 4.742 4.340 -0.003 0.000 0.209 271 L C 1.281 178.232 176.870 0.134 0.000 1.195 271 L CA -0.822 54.152 54.840 0.223 0.000 0.869 271 L CB 0.207 42.397 42.059 0.219 0.000 1.599 271 L HN 0.243 nan 8.230 nan 0.000 0.518 272 R N 0.342 120.939 120.500 0.163 0.000 2.784 272 R HA 0.014 4.352 4.340 -0.003 0.000 0.266 272 R C -0.672 175.711 176.300 0.138 0.000 1.044 272 R CA -0.229 55.943 56.100 0.119 0.000 1.151 272 R CB 0.221 30.594 30.300 0.122 0.000 1.037 272 R HN 0.630 nan 8.270 nan 0.000 0.478 273 D N 0.555 120.992 120.400 0.062 0.000 2.424 273 D HA 0.126 4.764 4.640 -0.003 0.000 0.239 273 D C 0.275 176.613 176.300 0.062 0.000 1.246 273 D CA -0.264 53.756 54.000 0.032 0.000 1.129 273 D CB 0.294 41.101 40.800 0.012 0.000 1.199 273 D HN 0.124 nan 8.370 nan 0.000 0.584 274 K N -1.390 119.013 120.400 0.005 0.000 2.387 274 K HA 0.382 4.700 4.320 -0.003 0.000 0.203 274 K C 0.567 177.188 176.600 0.033 0.000 1.030 274 K CA 0.422 56.745 56.287 0.060 0.000 1.099 274 K CB 1.532 34.030 32.500 -0.003 0.000 0.863 274 K HN 0.734 nan 8.250 nan 0.000 0.529 275 G N 1.320 109.988 108.800 -0.220 0.000 2.425 275 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.177 275 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.177 275 G C 1.028 175.724 174.900 -0.339 0.000 0.999 275 G CA 0.133 45.024 45.100 -0.349 0.000 0.723 275 G HN 0.244 nan 8.290 nan 0.000 0.491 276 R N -0.460 119.864 120.500 -0.293 0.000 2.080 276 R HA 0.014 4.352 4.340 -0.003 0.000 0.236 276 R C 1.943 177.918 176.300 -0.541 0.000 1.137 276 R CA 2.244 58.113 56.100 -0.386 0.000 0.943 276 R CB -0.218 29.849 30.300 -0.387 0.000 0.846 276 R HN 0.505 nan 8.270 nan 0.000 0.431 277 Y N -1.022 119.133 120.300 -0.241 0.000 2.498 277 Y HA 0.278 4.826 4.550 -0.003 0.000 0.259 277 Y C 1.547 177.215 175.900 -0.387 0.000 1.086 277 Y CA 0.167 58.127 58.100 -0.233 0.000 1.287 277 Y CB 0.738 39.108 38.460 -0.149 0.000 1.146 277 Y HN 0.442 nan 8.280 nan 0.000 0.523 278 G N 1.190 109.636 108.800 -0.590 0.000 2.591 278 G HA2 -0.394 3.564 3.960 -0.003 0.000 0.298 278 G HA3 -0.394 3.564 3.960 -0.003 0.000 0.298 278 G C 0.607 175.085 174.900 -0.702 0.000 1.195 278 G CA 0.740 45.020 45.100 -1.368 0.000 0.989 278 G HN 0.211 nan 8.290 nan 0.000 0.551 279 F N 0.686 120.546 119.950 -0.149 0.000 2.407 279 F HA 0.249 4.774 4.527 -0.003 0.000 0.299 279 F C 2.088 177.810 175.800 -0.130 0.000 1.097 279 F CA 0.702 58.707 58.000 0.008 0.000 1.422 279 F CB 0.029 39.050 39.000 0.034 0.000 1.067 279 F HN 0.139 nan 8.300 nan 0.000 0.539 280 I N 1.945 122.514 120.570 -0.001 0.000 2.664 280 I HA 0.104 4.272 4.170 -0.003 0.000 0.291 280 I C -0.081 176.017 176.117 -0.032 0.000 1.120 280 I CA -0.572 60.674 61.300 -0.090 0.000 1.503 280 I CB -1.324 36.633 38.000 -0.073 0.000 1.506 280 I HN -0.068 nan 8.210 nan 0.000 0.621 281 L N 5.444 126.674 121.223 0.011 0.000 2.410 281 L HA 0.325 4.664 4.340 -0.003 0.000 0.273 281 L C -2.053 174.843 176.870 0.043 0.000 1.144 281 L CA -0.928 53.924 54.840 0.020 0.000 0.863 281 L CB 0.169 42.312 42.059 0.140 0.000 1.140 281 L HN 0.093 nan 8.230 nan 0.000 0.463 282 P HA 0.034 nan 4.420 nan 0.000 0.267 282 P C 0.036 177.329 177.300 -0.013 0.000 1.200 282 P CA -0.007 62.998 63.100 -0.159 0.000 0.772 282 P CB 0.456 31.917 31.700 -0.399 0.000 0.855 283 E N 0.786 120.981 120.200 -0.008 0.000 2.265 283 E HA -0.156 4.192 4.350 -0.003 0.000 0.196 283 E C 1.469 177.990 176.600 -0.132 0.000 0.996 283 E CA 1.412 57.706 56.400 -0.177 0.000 0.832 283 E CB -0.226 29.367 29.700 -0.177 0.000 0.756 283 E HN 0.518 nan 8.360 nan 0.000 0.491 284 S N 0.219 115.859 115.700 -0.100 0.000 2.555 284 S HA -0.087 4.381 4.470 -0.003 0.000 0.230 284 S C 1.574 176.113 174.600 -0.102 0.000 0.978 284 S CA 0.519 58.665 58.200 -0.089 0.000 0.934 284 S CB 0.107 63.257 63.200 -0.083 0.000 0.766 284 S HN 0.230 nan 8.310 nan 0.000 0.533 285 Q N -0.246 119.492 119.800 -0.103 0.000 2.247 285 Q HA 0.394 4.732 4.340 -0.003 0.000 0.211 285 Q C 1.378 177.323 176.000 -0.092 0.000 0.861 285 Q CA -0.166 55.579 55.803 -0.097 0.000 0.949 285 Q CB 0.052 28.749 28.738 -0.068 0.000 1.115 285 Q HN 0.566 nan 8.270 nan 0.000 0.507 286 I N 1.381 121.888 120.570 -0.105 0.000 2.179 286 I HA -0.366 3.803 4.170 -0.003 0.000 0.242 286 I C 2.566 178.500 176.117 -0.304 0.000 1.088 286 I CA 1.781 63.005 61.300 -0.126 0.000 1.357 286 I CB -0.102 37.811 38.000 -0.145 0.000 1.051 286 I HN 0.286 nan 8.210 nan 0.000 0.409 287 Q N 1.591 121.199 119.800 -0.319 0.000 2.079 287 Q HA -0.131 4.207 4.340 -0.003 0.000 0.200 287 Q C 2.132 177.883 176.000 -0.416 0.000 0.974 287 Q CA 1.969 57.433 55.803 -0.565 0.000 0.840 287 Q CB -0.712 27.972 28.738 -0.089 0.000 0.898 287 Q HN 0.394 nan 8.270 nan 0.000 0.430 288 A N 0.629 123.298 122.820 -0.252 0.000 1.898 288 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 288 A C 2.354 179.916 177.584 -0.037 0.000 1.181 288 A CA 1.782 53.683 52.037 -0.227 0.000 0.620 288 A CB -1.215 17.441 19.000 -0.574 0.000 0.819 288 A HN 0.503 nan 8.150 nan 0.000 0.442 289 T N -0.611 113.892 114.554 -0.085 0.000 2.684 289 T HA -0.212 4.136 4.350 -0.003 0.000 0.267 289 T C 1.916 176.601 174.700 -0.024 0.000 1.036 289 T CA 1.748 63.850 62.100 0.003 0.000 1.148 289 T CB -0.671 68.217 68.868 0.034 0.000 0.863 289 T HN 0.575 nan 8.240 nan 0.000 0.436 290 C N 1.319 120.503 119.300 -0.193 0.000 2.457 290 C HA 0.027 4.485 4.460 -0.003 0.000 0.278 290 C C 2.856 177.781 174.990 -0.107 0.000 1.309 290 C CA 0.160 59.069 59.018 -0.182 0.000 1.735 290 C CB -0.838 26.363 27.740 -0.898 0.000 1.992 290 C HN 0.520 nan 8.230 nan 0.000 0.493 291 E N 1.212 121.308 120.200 -0.173 0.000 2.077 291 E HA -0.193 4.156 4.350 -0.003 0.000 0.193 291 E C 2.181 178.854 176.600 0.123 0.000 0.989 291 E CA 1.578 58.039 56.400 0.102 0.000 0.800 291 E CB -0.553 29.273 29.700 0.210 0.000 0.746 291 E HN 0.842 nan 8.360 nan 0.000 0.452 292 E N 0.250 120.524 120.200 0.124 0.000 2.107 292 E HA -0.100 4.248 4.350 -0.003 0.000 0.191 292 E C 1.878 178.480 176.600 0.003 0.000 0.982 292 E CA 1.356 57.782 56.400 0.044 0.000 0.809 292 E CB -0.453 29.308 29.700 0.102 0.000 0.756 292 E HN -0.032 nan 8.360 nan 0.000 0.459 293 T N 1.294 115.846 114.554 -0.003 0.000 2.788 293 T HA -0.112 4.236 4.350 -0.003 0.000 0.268 293 T C 1.833 176.553 174.700 0.034 0.000 1.044 293 T CA 1.473 63.500 62.100 -0.121 0.000 1.139 293 T CB -0.109 68.487 68.868 -0.453 0.000 0.867 293 T HN 0.141 nan 8.240 nan 0.000 0.454 294 M N 0.818 120.588 119.600 0.283 0.000 2.106 294 M HA -0.022 4.456 4.480 -0.003 0.000 0.259 294 M C 2.250 178.691 176.300 0.234 0.000 1.068 294 M CA 1.392 56.922 55.300 0.383 0.000 1.100 294 M CB -1.249 31.571 32.600 0.366 0.000 1.351 294 M HN 0.300 nan 8.290 nan 0.000 0.404 295 L N -0.732 120.574 121.223 0.138 0.000 2.083 295 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 295 L C 2.673 179.613 176.870 0.118 0.000 1.083 295 L CA 1.143 56.046 54.840 0.105 0.000 0.752 295 L CB -0.943 41.132 42.059 0.027 0.000 0.899 295 L HN 0.264 nan 8.230 nan 0.000 0.433 296 A N 0.154 123.015 122.820 0.068 0.000 1.897 296 A HA -0.124 4.195 4.320 -0.003 0.000 0.215 296 A C 2.158 179.844 177.584 0.171 0.000 1.181 296 A CA 1.050 53.138 52.037 0.085 0.000 0.620 296 A CB -0.332 18.713 19.000 0.076 0.000 0.821 296 A HN 0.236 nan 8.150 nan 0.000 0.443 297 I N 0.127 120.769 120.570 0.119 0.000 2.252 297 I HA -0.175 3.993 4.170 -0.003 0.000 0.245 297 I C 2.140 178.393 176.117 0.226 0.000 1.102 297 I CA 1.339 62.711 61.300 0.120 0.000 1.385 297 I CB -1.065 37.015 38.000 0.134 0.000 1.064 297 I HN 0.313 nan 8.210 nan 0.000 0.414 298 K N -0.049 120.524 120.400 0.290 0.000 2.097 298 K HA -0.213 4.105 4.320 -0.003 0.000 0.206 298 K C 2.190 178.953 176.600 0.272 0.000 1.049 298 K CA 1.220 57.730 56.287 0.372 0.000 0.933 298 K CB -0.524 32.226 32.500 0.418 0.000 0.717 298 K HN 0.312 nan 8.250 nan 0.000 0.442 299 Y N 1.781 122.156 120.300 0.126 0.000 2.145 299 Y HA -0.241 4.307 4.550 -0.003 0.000 0.286 299 Y C 2.153 178.100 175.900 0.077 0.000 1.145 299 Y CA 1.144 59.291 58.100 0.080 0.000 1.148 299 Y CB -0.191 38.277 38.460 0.013 0.000 0.981 299 Y HN -0.267 nan 8.280 nan 0.000 0.507 300 V N -0.428 119.614 119.914 0.213 0.000 2.343 300 V HA -0.326 3.793 4.120 -0.003 0.000 0.247 300 V C 2.239 178.352 176.094 0.032 0.000 1.051 300 V CA 2.406 64.786 62.300 0.133 0.000 1.036 300 V CB -1.059 30.869 31.823 0.175 0.000 0.654 300 V HN 0.490 nan 8.190 nan 0.000 0.451 301 T N 0.117 114.654 114.554 -0.028 0.000 2.708 301 T HA -0.204 4.144 4.350 -0.003 0.000 0.266 301 T C 1.866 176.341 174.700 -0.375 0.000 1.037 301 T CA 1.887 63.844 62.100 -0.237 0.000 1.146 301 T CB -0.443 68.180 68.868 -0.407 0.000 0.865 301 T HN 0.494 nan 8.240 nan 0.000 0.435 302 N N 0.252 118.782 118.700 -0.284 0.000 2.166 302 N HA -0.126 4.613 4.740 -0.003 0.000 0.186 302 N C 1.568 177.044 175.510 -0.057 0.000 1.019 302 N CA 1.220 54.260 53.050 -0.017 0.000 0.856 302 N CB -0.371 38.198 38.487 0.138 0.000 0.993 302 N HN 0.518 nan 8.380 nan 0.000 0.426 303 Y N 0.192 120.348 120.300 -0.240 0.000 2.163 303 Y HA -0.113 4.436 4.550 -0.003 0.000 0.288 303 Y C 2.129 178.000 175.900 -0.048 0.000 1.136 303 Y CA 1.499 59.517 58.100 -0.136 0.000 1.147 303 Y CB -0.440 37.879 38.460 -0.235 0.000 0.987 303 Y HN -0.075 nan 8.280 nan 0.000 0.509 304 V N 0.574 120.453 119.914 -0.060 0.000 2.332 304 V HA -0.332 3.786 4.120 -0.003 0.000 0.248 304 V C 2.457 178.486 176.094 -0.109 0.000 1.055 304 V CA 2.067 64.253 62.300 -0.190 0.000 1.038 304 V CB -0.801 30.927 31.823 -0.159 0.000 0.651 304 V HN 0.491 nan 8.190 nan 0.000 0.450 305 L N 0.265 121.425 121.223 -0.104 0.000 2.056 305 L HA -0.078 4.261 4.340 -0.003 0.000 0.207 305 L C 2.388 179.215 176.870 -0.072 0.000 1.078 305 L CA 1.697 56.497 54.840 -0.068 0.000 0.749 305 L CB -0.730 41.306 42.059 -0.039 0.000 0.901 305 L HN 0.475 nan 8.230 nan 0.000 0.433 306 G N -2.489 106.240 108.800 -0.119 0.000 2.679 306 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.212 306 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.212 306 G C 0.988 175.635 174.900 -0.420 0.000 1.137 306 G CA 0.162 45.123 45.100 -0.231 0.000 0.787 306 G HN 0.492 nan 8.290 nan 0.000 0.534 307 H N -0.479 118.443 119.070 -0.247 0.000 2.512 307 H HA 0.325 4.879 4.556 -0.003 0.000 0.276 307 H C 0.715 175.997 175.328 -0.077 0.000 1.126 307 H CA -0.433 55.493 56.048 -0.204 0.000 1.060 307 H CB 0.510 30.067 29.762 -0.342 0.000 1.646 307 H HN 0.192 nan 8.280 nan 0.000 0.571 308 L N 0.000 121.227 121.223 0.006 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 308 L CA 0.000 54.856 54.840 0.026 0.000 0.813 308 L CB 0.000 42.063 42.059 0.008 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502