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 2pj0_1_A DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 6 G C 0.000 174.899 174.900 -0.002 0.000 0.946 6 G CA 0.000 45.103 45.100 0.006 0.000 0.502 7 H N 0.392 119.414 119.070 -0.080 0.000 2.646 7 H HA 0.641 5.195 4.556 -0.003 0.000 0.325 7 H C -0.640 174.586 175.328 -0.169 0.000 1.075 7 H CA 0.754 56.709 56.048 -0.155 0.000 1.421 7 H CB 1.519 31.181 29.762 -0.167 0.000 1.461 7 H HN 0.478 nan 8.280 nan 0.000 0.525 8 S N 3.803 119.085 115.700 -0.697 0.000 2.542 8 S HA 0.233 4.701 4.470 -0.003 0.000 0.293 8 S C -0.147 174.060 174.600 -0.654 0.000 1.089 8 S CA -0.655 57.278 58.200 -0.445 0.000 0.961 8 S CB 0.819 63.911 63.200 -0.179 0.000 1.062 8 S HN 0.616 nan 8.310 nan 0.000 0.483 9 Y N 1.471 121.645 120.300 -0.210 0.000 2.523 9 Y HA 0.299 4.847 4.550 -0.003 0.000 0.279 9 Y C 1.726 177.692 175.900 0.110 0.000 1.139 9 Y CA 0.314 58.373 58.100 -0.068 0.000 1.296 9 Y CB 0.380 38.797 38.460 -0.071 0.000 1.045 9 Y HN 0.668 nan 8.280 nan 0.000 0.538 10 E N 0.293 120.586 120.200 0.156 0.000 2.496 10 E HA 0.153 4.501 4.350 -0.003 0.000 0.200 10 E C -0.292 176.258 176.600 -0.083 0.000 1.016 10 E CA 0.095 56.554 56.400 0.098 0.000 0.962 10 E CB 0.343 30.119 29.700 0.128 0.000 1.071 10 E HN 0.301 nan 8.360 nan 0.000 0.457 11 K N 0.225 120.533 120.400 -0.154 0.000 2.482 11 K HA 0.354 4.672 4.320 -0.003 0.000 0.257 11 K C -1.201 175.274 176.600 -0.208 0.000 0.969 11 K CA -0.926 55.240 56.287 -0.202 0.000 0.842 11 K CB 1.543 33.996 32.500 -0.079 0.000 1.359 11 K HN -0.105 nan 8.250 nan 0.000 0.441 12 Y N 1.109 121.498 120.300 0.149 0.000 2.359 12 Y HA 0.159 4.707 4.550 -0.003 0.000 0.334 12 Y C 0.468 176.516 175.900 0.246 0.000 1.058 12 Y CA -0.352 57.865 58.100 0.196 0.000 1.244 12 Y CB 0.399 39.023 38.460 0.273 0.000 1.187 12 Y HN 0.278 nan 8.280 nan 0.000 0.510 13 N N 3.200 122.044 118.700 0.240 0.000 2.399 13 N HA 0.140 4.878 4.740 -0.003 0.000 0.295 13 N C -0.554 174.796 175.510 -0.267 0.000 1.048 13 N CA -0.715 52.321 53.050 -0.024 0.000 0.886 13 N CB 1.323 39.732 38.487 -0.129 0.000 1.185 13 N HN 0.683 nan 8.380 nan 0.000 0.487 14 N N 0.522 118.660 118.700 -0.935 0.000 2.317 14 N HA -0.029 4.709 4.740 -0.003 0.000 0.245 14 N C 1.084 176.351 175.510 -0.404 0.000 1.294 14 N CA -0.513 51.681 53.050 -1.427 0.000 0.924 14 N CB 0.937 38.424 38.487 -1.667 0.000 1.186 14 N HN 0.668 nan 8.380 nan 0.000 0.495 15 W N 0.361 121.439 121.300 -0.370 0.000 2.358 15 W HA -0.181 4.477 4.660 -0.003 0.000 0.303 15 W C 1.411 177.909 176.519 -0.034 0.000 1.208 15 W CA 1.710 59.035 57.345 -0.032 0.000 1.274 15 W CB 0.054 29.551 29.460 0.061 0.000 1.138 15 W HN 0.828 nan 8.180 nan 0.000 0.515 16 E N -0.229 119.824 120.200 -0.245 0.000 2.130 16 E HA -0.236 4.112 4.350 -0.003 0.000 0.196 16 E C 1.910 178.317 176.600 -0.321 0.000 0.998 16 E CA 2.360 58.581 56.400 -0.298 0.000 0.806 16 E CB -0.276 29.337 29.700 -0.145 0.000 0.738 16 E HN 0.080 nan 8.360 nan 0.000 0.459 17 T N 0.861 115.258 114.554 -0.262 0.000 2.812 17 T HA -0.032 4.316 4.350 -0.003 0.000 0.264 17 T C 1.891 176.508 174.700 -0.138 0.000 1.042 17 T CA 1.047 63.047 62.100 -0.167 0.000 1.140 17 T CB -0.098 68.689 68.868 -0.136 0.000 0.870 17 T HN 0.184 nan 8.240 nan 0.000 0.445 18 I N 1.037 121.483 120.570 -0.207 0.000 2.252 18 I HA -0.146 4.022 4.170 -0.003 0.000 0.245 18 I C 2.739 178.683 176.117 -0.288 0.000 1.102 18 I CA 1.314 62.527 61.300 -0.145 0.000 1.385 18 I CB -0.340 37.624 38.000 -0.059 0.000 1.064 18 I HN 0.346 nan 8.210 nan 0.000 0.414 19 E N 1.523 121.259 120.200 -0.773 0.000 2.058 19 E HA -0.265 4.083 4.350 -0.003 0.000 0.194 19 E C 2.283 178.623 176.600 -0.433 0.000 0.997 19 E CA 1.515 57.473 56.400 -0.736 0.000 0.801 19 E CB -0.065 29.149 29.700 -0.811 0.000 0.746 19 E HN 0.460 nan 8.360 nan 0.000 0.450 20 A N 0.577 123.214 122.820 -0.306 0.000 1.940 20 A HA -0.202 4.116 4.320 -0.003 0.000 0.219 20 A C 1.891 179.361 177.584 -0.191 0.000 1.176 20 A CA 1.485 53.396 52.037 -0.211 0.000 0.631 20 A CB -1.209 17.706 19.000 -0.141 0.000 0.814 20 A HN 0.729 nan 8.150 nan 0.000 0.446 21 W N 1.751 122.835 121.300 -0.360 0.000 2.388 21 W HA -0.211 4.447 4.660 -0.003 0.000 0.294 21 W C 2.455 178.765 176.519 -0.347 0.000 1.212 21 W CA 2.843 59.939 57.345 -0.415 0.000 1.271 21 W CB -0.515 28.573 29.460 -0.620 0.000 1.126 21 W HN 0.403 nan 8.180 nan 0.000 0.535 22 T N -1.225 113.069 114.554 -0.434 0.000 2.833 22 T HA -0.255 4.093 4.350 -0.003 0.000 0.269 22 T C 1.853 176.201 174.700 -0.587 0.000 1.054 22 T CA 1.692 63.397 62.100 -0.659 0.000 1.135 22 T CB -0.547 68.033 68.868 -0.480 0.000 0.869 22 T HN 0.321 nan 8.240 nan 0.000 0.466 23 K N 0.365 120.478 120.400 -0.479 0.000 2.062 23 K HA -0.094 4.224 4.320 -0.003 0.000 0.205 23 K C 2.648 179.055 176.600 -0.321 0.000 1.051 23 K CA 1.192 57.266 56.287 -0.356 0.000 0.941 23 K CB -0.158 32.173 32.500 -0.281 0.000 0.719 23 K HN 0.295 nan 8.250 nan 0.000 0.440 24 Q N 0.628 120.223 119.800 -0.343 0.000 2.046 24 Q HA -0.103 4.235 4.340 -0.003 0.000 0.200 24 Q C 1.860 177.658 176.000 -0.337 0.000 0.975 24 Q CA 1.502 57.133 55.803 -0.285 0.000 0.836 24 Q CB -0.319 28.277 28.738 -0.235 0.000 0.896 24 Q HN 0.200 nan 8.270 nan 0.000 0.428 25 V N -0.232 119.350 119.914 -0.554 0.000 2.667 25 V HA -0.193 3.925 4.120 -0.003 0.000 0.252 25 V C 1.674 177.548 176.094 -0.367 0.000 1.065 25 V CA 2.270 64.261 62.300 -0.515 0.000 1.083 25 V CB -0.439 30.853 31.823 -0.885 0.000 0.692 25 V HN 0.520 nan 8.190 nan 0.000 0.468 26 T N -0.229 114.103 114.554 -0.371 0.000 2.737 26 T HA -0.129 4.219 4.350 -0.003 0.000 0.265 26 T C 2.044 176.638 174.700 -0.177 0.000 1.038 26 T CA 1.813 63.765 62.100 -0.246 0.000 1.144 26 T CB -0.243 68.487 68.868 -0.230 0.000 0.866 26 T HN 0.563 nan 8.240 nan 0.000 0.434 27 S N 1.440 117.033 115.700 -0.177 0.000 2.382 27 S HA -0.101 4.367 4.470 -0.003 0.000 0.228 27 S C 1.939 176.474 174.600 -0.108 0.000 1.027 27 S CA 1.009 59.133 58.200 -0.126 0.000 0.991 27 S CB -0.258 62.869 63.200 -0.121 0.000 0.823 27 S HN 0.602 nan 8.310 nan 0.000 0.469 28 E N 0.919 121.045 120.200 -0.124 0.000 2.435 28 E HA 0.085 4.433 4.350 -0.003 0.000 0.195 28 E C -0.067 176.484 176.600 -0.083 0.000 1.029 28 E CA 0.299 56.643 56.400 -0.094 0.000 0.865 28 E CB 0.123 29.766 29.700 -0.094 0.000 0.833 28 E HN 0.356 nan 8.360 nan 0.000 0.510 29 N N 0.746 119.386 118.700 -0.101 0.000 2.703 29 N HA 0.081 4.819 4.740 -0.003 0.000 0.283 29 N C -2.263 173.193 175.510 -0.091 0.000 1.851 29 N CA -0.728 52.268 53.050 -0.091 0.000 0.826 29 N CB 1.280 39.705 38.487 -0.103 0.000 1.239 29 N HN 0.043 nan 8.380 nan 0.000 0.495 30 P HA -0.117 nan 4.420 nan 0.000 0.220 30 P C 0.486 177.748 177.300 -0.064 0.000 1.148 30 P CA 1.467 64.527 63.100 -0.066 0.000 0.803 30 P CB 0.217 31.886 31.700 -0.052 0.000 0.782 31 D N -1.839 118.518 120.400 -0.072 0.000 2.363 31 D HA 0.051 4.689 4.640 -0.003 0.000 0.214 31 D C 1.542 177.765 176.300 -0.129 0.000 1.093 31 D CA 0.006 53.957 54.000 -0.081 0.000 0.837 31 D CB -0.678 40.081 40.800 -0.068 0.000 0.948 31 D HN 0.200 nan 8.370 nan 0.000 0.507 32 L N -0.779 120.363 121.223 -0.135 0.000 2.803 32 L HA 0.400 4.738 4.340 -0.003 0.000 0.246 32 L C 0.208 177.015 176.870 -0.104 0.000 1.100 32 L CA 0.142 54.882 54.840 -0.167 0.000 0.919 32 L CB 0.846 42.785 42.059 -0.200 0.000 1.285 32 L HN -0.065 nan 8.230 nan 0.000 0.522 33 I N -0.868 119.648 120.570 -0.090 0.000 2.569 33 I HA 0.282 4.450 4.170 -0.003 0.000 0.290 33 I C -0.765 175.315 176.117 -0.062 0.000 1.088 33 I CA -0.183 61.072 61.300 -0.075 0.000 1.047 33 I CB 2.279 40.210 38.000 -0.115 0.000 1.237 33 I HN -0.169 nan 8.210 nan 0.000 0.421 34 S N 5.030 120.714 115.700 -0.026 0.000 2.513 34 S HA 0.564 5.032 4.470 -0.003 0.000 0.299 34 S C -0.637 173.974 174.600 0.018 0.000 1.087 34 S CA -0.700 57.498 58.200 -0.003 0.000 1.012 34 S CB 2.360 65.582 63.200 0.035 0.000 1.044 34 S HN 0.529 nan 8.310 nan 0.000 0.485 35 R N 1.582 122.086 120.500 0.006 0.000 2.514 35 R HA 0.660 4.998 4.340 -0.003 0.000 0.301 35 R C -0.492 175.867 176.300 0.098 0.000 0.962 35 R CA -0.273 55.847 56.100 0.034 0.000 0.882 35 R CB 0.999 31.270 30.300 -0.049 0.000 1.143 35 R HN 0.834 nan 8.270 nan 0.000 0.452 36 T N -0.187 114.457 114.554 0.151 0.000 2.864 36 T HA 0.773 5.121 4.350 -0.003 0.000 0.289 36 T C -0.858 173.967 174.700 0.207 0.000 1.082 36 T CA -0.948 61.251 62.100 0.165 0.000 1.009 36 T CB 1.798 70.754 68.868 0.147 0.000 1.234 36 T HN 0.572 nan 8.240 nan 0.000 0.526 37 A N 0.707 123.610 122.820 0.138 0.000 2.342 37 A HA 0.724 5.042 4.320 -0.003 0.000 0.323 37 A C 0.860 178.458 177.584 0.024 0.000 1.125 37 A CA -1.138 50.918 52.037 0.033 0.000 0.785 37 A CB 0.262 19.222 19.000 -0.067 0.000 1.221 37 A HN 1.150 nan 8.150 nan 0.000 0.463 38 I N -0.391 120.175 120.570 -0.007 0.000 3.956 38 I HA 0.584 4.752 4.170 -0.003 0.000 0.333 38 I C 0.590 176.719 176.117 0.019 0.000 1.302 38 I CA 0.274 61.591 61.300 0.029 0.000 1.122 38 I CB 0.195 38.191 38.000 -0.008 0.000 1.013 38 I HN 0.701 nan 8.210 nan 0.000 0.405 39 G N 0.960 109.744 108.800 -0.026 0.000 2.320 39 G HA2 0.401 4.359 3.960 -0.003 0.000 0.296 39 G HA3 0.401 4.359 3.960 -0.003 0.000 0.296 39 G C -1.018 173.839 174.900 -0.071 0.000 1.306 39 G CA -0.040 45.039 45.100 -0.035 0.000 0.836 39 G HN 0.212 nan 8.290 nan 0.000 0.517 40 T N -1.881 112.635 114.554 -0.063 0.000 2.940 40 T HA 0.759 5.107 4.350 -0.003 0.000 0.288 40 T C 0.788 175.449 174.700 -0.065 0.000 1.033 40 T CA 0.314 62.369 62.100 -0.075 0.000 1.033 40 T CB 1.481 70.312 68.868 -0.063 0.000 1.079 40 T HN 1.437 nan 8.240 nan 0.000 0.496 41 T N -0.474 114.037 114.554 -0.070 0.000 2.770 41 T HA 0.319 4.667 4.350 -0.003 0.000 0.281 41 T C 0.885 175.600 174.700 0.024 0.000 0.981 41 T CA -0.738 61.344 62.100 -0.030 0.000 0.955 41 T CB 0.164 68.998 68.868 -0.058 0.000 1.060 41 T HN 0.497 nan 8.240 nan 0.000 0.531 42 F N 0.418 120.331 119.950 -0.061 0.000 2.161 42 F HA 0.089 4.614 4.527 -0.003 0.000 0.300 42 F C 1.690 177.468 175.800 -0.036 0.000 1.089 42 F CA 1.385 59.359 58.000 -0.043 0.000 1.282 42 F CB -0.330 38.652 39.000 -0.031 0.000 1.010 42 F HN 0.408 nan 8.300 nan 0.000 0.485 43 L N -0.634 120.605 121.223 0.025 0.000 2.653 43 L HA 0.308 4.646 4.340 -0.003 0.000 0.231 43 L C 1.438 178.271 176.870 -0.062 0.000 1.153 43 L CA 0.530 55.343 54.840 -0.045 0.000 0.933 43 L CB -0.495 41.598 42.059 0.057 0.000 1.175 43 L HN 0.375 nan 8.230 nan 0.000 0.473 44 G N -0.305 108.451 108.800 -0.073 0.000 2.141 44 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.231 44 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.231 44 G C 0.082 174.969 174.900 -0.022 0.000 0.984 44 G CA -0.434 44.632 45.100 -0.057 0.000 0.660 44 G HN 0.355 nan 8.290 nan 0.000 0.525 45 N N 0.470 119.149 118.700 -0.035 0.000 2.483 45 N HA 0.249 4.987 4.740 -0.003 0.000 0.269 45 N C -0.015 175.453 175.510 -0.070 0.000 1.209 45 N CA -0.142 52.901 53.050 -0.011 0.000 0.969 45 N CB 0.408 38.815 38.487 -0.134 0.000 1.173 45 N HN 0.463 nan 8.380 nan 0.000 0.475 46 N N 0.604 119.272 118.700 -0.052 0.000 2.434 46 N HA 0.274 5.012 4.740 -0.003 0.000 0.272 46 N C -0.329 174.922 175.510 -0.432 0.000 1.040 46 N CA -0.316 52.547 53.050 -0.312 0.000 0.956 46 N CB 1.211 39.360 38.487 -0.563 0.000 1.108 46 N HN 0.361 nan 8.380 nan 0.000 0.481 47 I N 3.810 124.197 120.570 -0.304 0.000 2.260 47 I HA 0.084 4.252 4.170 -0.003 0.000 0.297 47 I C -0.423 175.616 176.117 -0.130 0.000 1.143 47 I CA -0.340 60.857 61.300 -0.172 0.000 1.271 47 I CB -0.529 37.411 38.000 -0.101 0.000 1.461 47 I HN 0.381 nan 8.210 nan 0.000 0.530 48 Y N 5.833 126.251 120.300 0.197 0.000 2.346 48 Y HA 0.355 4.903 4.550 -0.003 0.000 0.330 48 Y C 0.038 175.993 175.900 0.091 0.000 1.178 48 Y CA -0.386 57.803 58.100 0.148 0.000 1.331 48 Y CB 0.672 39.244 38.460 0.187 0.000 1.253 48 Y HN 0.397 nan 8.280 nan 0.000 0.529 49 L N 4.206 125.549 121.223 0.200 0.000 2.385 49 L HA 0.573 4.911 4.340 -0.003 0.000 0.273 49 L C -1.514 175.430 176.870 0.124 0.000 0.990 49 L CA -0.586 54.306 54.840 0.087 0.000 0.821 49 L CB 1.271 43.275 42.059 -0.093 0.000 1.279 49 L HN 0.527 nan 8.230 nan 0.000 0.412 50 L N 4.640 125.931 121.223 0.113 0.000 2.282 50 L HA 0.508 4.846 4.340 -0.003 0.000 0.288 50 L C -0.167 176.783 176.870 0.133 0.000 1.033 50 L CA -0.587 54.308 54.840 0.091 0.000 0.807 50 L CB 1.427 43.515 42.059 0.048 0.000 1.209 50 L HN 0.584 nan 8.230 nan 0.000 0.423 51 K N 3.372 123.842 120.400 0.116 0.000 2.292 51 K HA 0.476 4.794 4.320 -0.003 0.000 0.270 51 K C -1.279 175.324 176.600 0.004 0.000 1.062 51 K CA -0.477 55.836 56.287 0.044 0.000 0.916 51 K CB 1.124 33.675 32.500 0.085 0.000 1.166 51 K HN 0.358 nan 8.250 nan 0.000 0.458 52 V N 3.408 123.346 119.914 0.040 0.000 2.370 52 V HA 0.779 4.897 4.120 -0.003 0.000 0.283 52 V C 0.349 176.503 176.094 0.100 0.000 1.023 52 V CA -0.303 62.054 62.300 0.095 0.000 0.857 52 V CB 1.004 32.960 31.823 0.221 0.000 0.985 52 V HN 1.018 nan 8.190 nan 0.000 0.443 53 G N 4.098 112.901 108.800 0.004 0.000 2.350 53 G HA2 0.238 4.196 3.960 -0.003 0.000 0.304 53 G HA3 0.238 4.196 3.960 -0.003 0.000 0.304 53 G C -1.629 173.202 174.900 -0.115 0.000 1.421 53 G CA -1.047 44.033 45.100 -0.034 0.000 0.934 53 G HN 0.351 nan 8.290 nan 0.000 0.632 54 K N 1.446 121.766 120.400 -0.132 0.000 2.316 54 K HA 0.396 4.714 4.320 -0.003 0.000 0.289 54 K C -2.310 174.253 176.600 -0.062 0.000 1.070 54 K CA -1.616 54.593 56.287 -0.131 0.000 0.928 54 K CB 1.215 33.648 32.500 -0.111 0.000 1.039 54 K HN 0.207 nan 8.250 nan 0.000 0.480 55 P HA 0.104 nan 4.420 nan 0.000 0.267 55 P C -0.038 177.255 177.300 -0.012 0.000 1.200 55 P CA 0.048 63.133 63.100 -0.025 0.000 0.772 55 P CB 0.767 32.457 31.700 -0.017 0.000 0.855 56 G N 1.864 110.663 108.800 -0.002 0.000 2.559 56 G HA2 0.545 4.503 3.960 -0.003 0.000 0.291 56 G HA3 0.545 4.503 3.960 -0.003 0.000 0.291 56 G C -3.170 171.737 174.900 0.011 0.000 1.424 56 G CA -0.855 44.248 45.100 0.004 0.000 0.786 56 G HN 0.372 nan 8.290 nan 0.000 0.485 57 P HA 0.299 nan 4.420 nan 0.000 0.285 57 P C -0.321 176.989 177.300 0.018 0.000 1.259 57 P CA -0.289 62.821 63.100 0.016 0.000 0.794 57 P CB 0.889 32.597 31.700 0.013 0.000 0.940 58 N N 0.138 118.852 118.700 0.024 0.000 2.747 58 N HA -0.142 4.596 4.740 -0.003 0.000 0.249 58 N C -0.348 175.176 175.510 0.024 0.000 1.107 58 N CA 0.934 53.999 53.050 0.025 0.000 0.707 58 N CB -1.193 37.305 38.487 0.018 0.000 1.054 58 N HN 0.604 nan 8.380 nan 0.000 0.555 59 K N 1.229 121.643 120.400 0.023 0.000 2.326 59 K HA 0.224 4.542 4.320 -0.003 0.000 0.275 59 K C -1.731 174.883 176.600 0.023 0.000 1.018 59 K CA -0.912 55.382 56.287 0.012 0.000 0.962 59 K CB 0.625 33.121 32.500 -0.006 0.000 0.953 59 K HN 0.052 nan 8.250 nan 0.000 0.475 60 P HA 0.166 nan 4.420 nan 0.000 0.274 60 P C -1.331 175.973 177.300 0.007 0.000 1.256 60 P CA -0.468 62.649 63.100 0.028 0.000 0.795 60 P CB 1.050 32.762 31.700 0.019 0.000 1.038 61 A N 0.945 123.801 122.820 0.060 0.000 2.556 61 A HA 0.743 5.061 4.320 -0.003 0.000 0.294 61 A C -0.903 176.751 177.584 0.116 0.000 1.091 61 A CA -0.799 51.271 52.037 0.054 0.000 0.704 61 A CB 1.127 20.261 19.000 0.223 0.000 1.300 61 A HN 0.434 nan 8.150 nan 0.000 0.406 62 I N 0.872 121.484 120.570 0.070 0.000 2.433 62 I HA 0.384 4.552 4.170 -0.003 0.000 0.292 62 I C -1.143 175.214 176.117 0.400 0.000 1.001 62 I CA -0.334 61.101 61.300 0.225 0.000 1.119 62 I CB 1.777 39.866 38.000 0.148 0.000 1.289 62 I HN 0.672 nan 8.210 nan 0.000 0.438 63 F N 7.624 127.786 119.950 0.353 0.000 2.415 63 F HA 0.609 5.134 4.527 -0.003 0.000 0.348 63 F C -0.340 175.585 175.800 0.209 0.000 1.119 63 F CA -0.498 57.741 58.000 0.399 0.000 1.069 63 F CB 1.240 40.548 39.000 0.512 0.000 1.124 63 F HN 0.373 nan 8.300 nan 0.000 0.472 64 M N 6.785 126.248 119.600 -0.228 0.000 2.327 64 M HA 0.337 4.815 4.480 -0.003 0.000 0.298 64 M C -2.015 174.132 176.300 -0.255 0.000 1.065 64 M CA -0.519 54.669 55.300 -0.187 0.000 0.916 64 M CB 1.513 33.971 32.600 -0.235 0.000 1.630 64 M HN 0.713 nan 8.290 nan 0.000 0.442 65 D N 3.270 123.661 120.400 -0.015 0.000 2.340 65 D HA 0.690 5.328 4.640 -0.003 0.000 0.240 65 D C -1.312 175.040 176.300 0.088 0.000 1.001 65 D CA -0.491 53.572 54.000 0.105 0.000 0.888 65 D CB 1.822 42.883 40.800 0.434 0.000 1.310 65 D HN 0.601 nan 8.370 nan 0.000 0.474 66 c N -0.253 118.381 118.600 0.055 0.000 2.913 66 c HA 0.898 5.466 4.570 -0.003 0.000 0.322 66 c C 1.164 175.153 174.090 -0.168 0.000 1.292 66 c CA 0.049 56.358 56.329 -0.034 0.000 1.649 66 c CB 0.863 43.361 42.510 -0.020 0.000 2.139 66 c HN 1.122 nan 8.230 nan 0.000 0.475 67 G N 0.384 108.934 108.800 -0.418 0.000 2.176 67 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.252 67 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.252 67 G C 0.349 175.161 174.900 -0.148 0.000 1.024 67 G CA 0.469 45.161 45.100 -0.679 0.000 0.755 67 G HN 0.677 nan 8.290 nan 0.000 0.507 68 F N 0.362 120.144 119.950 -0.280 0.000 2.091 68 F HA 0.049 4.574 4.527 -0.003 0.000 0.299 68 F C 1.908 177.623 175.800 -0.142 0.000 1.103 68 F CA 2.069 59.928 58.000 -0.235 0.000 1.228 68 F CB -0.015 38.736 39.000 -0.415 0.000 0.984 68 F HN 0.464 nan 8.300 nan 0.000 0.477 69 H N -1.885 117.338 119.070 0.255 0.000 2.476 69 H HA 0.453 5.007 4.556 -0.003 0.000 0.328 69 H C 0.858 176.392 175.328 0.343 0.000 1.073 69 H CA -0.270 55.934 56.048 0.261 0.000 1.229 69 H CB 1.620 31.530 29.762 0.247 0.000 1.432 69 H HN 0.076 nan 8.280 nan 0.000 0.477 70 A N 3.700 126.819 122.820 0.500 0.000 1.902 70 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 70 A C 2.131 180.126 177.584 0.685 0.000 1.181 70 A CA 1.485 53.909 52.037 0.645 0.000 0.623 70 A CB -0.312 19.072 19.000 0.639 0.000 0.818 70 A HN 0.867 nan 8.150 nan 0.000 0.443 71 R N 0.148 120.853 120.500 0.341 0.000 2.307 71 R HA 0.060 4.398 4.340 -0.003 0.000 0.199 71 R C -0.283 176.117 176.300 0.168 0.000 1.000 71 R CA 0.796 56.946 56.100 0.082 0.000 1.023 71 R CB -0.288 29.825 30.300 -0.312 0.000 0.908 71 R HN 0.481 nan 8.270 nan 0.000 0.473 72 E N 1.014 121.493 120.200 0.465 0.000 2.122 72 E HA -0.001 4.347 4.350 -0.003 0.000 0.288 72 E C -0.290 176.734 176.600 0.708 0.000 1.260 72 E CA -0.530 56.212 56.400 0.570 0.000 1.344 72 E CB 0.040 30.067 29.700 0.545 0.000 1.337 72 E HN 0.336 nan 8.360 nan 0.000 0.484 73 W N 0.445 121.871 121.300 0.209 0.000 2.374 73 W HA -0.144 4.514 4.660 -0.003 0.000 0.288 73 W C 1.792 178.477 176.519 0.276 0.000 1.218 73 W CA 0.108 57.470 57.345 0.028 0.000 1.245 73 W CB -0.421 28.693 29.460 -0.577 0.000 1.126 73 W HN 0.421 nan 8.180 nan 0.000 0.545 74 I N 0.002 120.898 120.570 0.543 0.000 2.614 74 I HA -0.223 3.945 4.170 -0.003 0.000 0.258 74 I C 2.588 179.011 176.117 0.509 0.000 1.189 74 I CA 1.667 63.321 61.300 0.589 0.000 1.462 74 I CB -0.904 37.363 38.000 0.445 0.000 1.092 74 I HN -0.125 nan 8.210 nan 0.000 0.442 75 S N 0.051 116.045 115.700 0.490 0.000 2.348 75 S HA -0.262 4.206 4.470 -0.003 0.000 0.221 75 S C 2.111 176.903 174.600 0.320 0.000 1.033 75 S CA 1.807 60.218 58.200 0.351 0.000 1.010 75 S CB -0.481 62.839 63.200 0.200 0.000 0.891 75 S HN 0.655 nan 8.310 nan 0.000 0.442 76 H N 1.541 120.730 119.070 0.197 0.000 2.352 76 H HA 0.119 4.673 4.556 -0.003 0.000 0.299 76 H C 2.468 177.887 175.328 0.152 0.000 1.097 76 H CA 1.432 57.531 56.048 0.085 0.000 1.311 76 H CB -1.002 28.679 29.762 -0.135 0.000 1.377 76 H HN 0.506 nan 8.280 nan 0.000 0.504 77 A N 0.597 123.674 122.820 0.430 0.000 1.940 77 A HA -0.207 4.111 4.320 -0.003 0.000 0.219 77 A C 2.206 179.996 177.584 0.344 0.000 1.176 77 A CA 1.644 53.895 52.037 0.356 0.000 0.631 77 A CB -1.021 18.239 19.000 0.434 0.000 0.814 77 A HN 0.429 nan 8.150 nan 0.000 0.446 78 F N 0.079 120.175 119.950 0.244 0.000 2.146 78 F HA -0.173 4.352 4.527 -0.003 0.000 0.298 78 F C 2.417 178.375 175.800 0.264 0.000 1.096 78 F CA 1.316 59.452 58.000 0.226 0.000 1.275 78 F CB -0.678 38.406 39.000 0.139 0.000 1.008 78 F HN 0.285 nan 8.300 nan 0.000 0.480 79 c N 0.369 119.013 118.600 0.074 0.000 2.422 79 c HA -0.180 4.388 4.570 -0.003 0.000 0.279 79 c C 2.731 176.874 174.090 0.088 0.000 1.305 79 c CA 1.316 57.643 56.329 -0.003 0.000 1.757 79 c CB -1.205 41.353 42.510 0.081 0.000 1.962 79 c HN 0.564 nan 8.230 nan 0.000 0.499 80 Q N -1.270 118.557 119.800 0.044 0.000 2.083 80 Q HA -0.176 4.162 4.340 -0.003 0.000 0.198 80 Q C 2.263 178.448 176.000 0.308 0.000 0.969 80 Q CA 1.366 57.128 55.803 -0.069 0.000 0.838 80 Q CB -0.276 28.175 28.738 -0.479 0.000 0.900 80 Q HN 0.818 nan 8.270 nan 0.000 0.436 81 W N 0.617 121.970 121.300 0.089 0.000 2.338 81 W HA -0.254 4.404 4.660 -0.003 0.000 0.304 81 W C 1.818 178.271 176.519 -0.109 0.000 1.212 81 W CA 1.311 58.674 57.345 0.030 0.000 1.264 81 W CB -0.458 29.003 29.460 0.002 0.000 1.142 81 W HN 0.173 nan 8.180 nan 0.000 0.512 82 F N 1.005 120.859 119.950 -0.159 0.000 2.095 82 F HA -0.263 4.262 4.527 -0.003 0.000 0.298 82 F C 2.201 177.922 175.800 -0.131 0.000 1.104 82 F CA 2.594 60.434 58.000 -0.267 0.000 1.232 82 F CB -0.815 37.869 39.000 -0.526 0.000 0.987 82 F HN -0.312 nan 8.300 nan 0.000 0.475 83 V N 1.050 121.053 119.914 0.148 0.000 2.343 83 V HA -0.298 3.820 4.120 -0.003 0.000 0.247 83 V C 2.567 178.638 176.094 -0.037 0.000 1.051 83 V CA 2.285 64.657 62.300 0.120 0.000 1.036 83 V CB -0.848 31.215 31.823 0.400 0.000 0.654 83 V HN 0.350 nan 8.190 nan 0.000 0.451 84 R N 0.093 120.561 120.500 -0.054 0.000 2.081 84 R HA -0.223 4.115 4.340 -0.003 0.000 0.235 84 R C 2.330 178.423 176.300 -0.345 0.000 1.131 84 R CA 1.950 57.888 56.100 -0.270 0.000 0.960 84 R CB -0.218 29.618 30.300 -0.774 0.000 0.856 84 R HN 0.481 nan 8.270 nan 0.000 0.436 85 E N 0.307 120.255 120.200 -0.419 0.000 2.085 85 E HA -0.152 4.196 4.350 -0.003 0.000 0.194 85 E C 1.680 178.120 176.600 -0.266 0.000 0.994 85 E CA 1.686 57.883 56.400 -0.338 0.000 0.801 85 E CB -0.204 29.334 29.700 -0.271 0.000 0.743 85 E HN 0.471 nan 8.360 nan 0.000 0.453 86 A N 0.006 122.606 122.820 -0.366 0.000 1.877 86 A HA -0.165 4.153 4.320 -0.003 0.000 0.216 86 A C 2.430 179.968 177.584 -0.076 0.000 1.186 86 A CA 2.155 54.036 52.037 -0.260 0.000 0.620 86 A CB -0.919 17.864 19.000 -0.363 0.000 0.822 86 A HN 0.305 nan 8.150 nan 0.000 0.443 87 V N -2.651 117.208 119.914 -0.091 0.000 2.719 87 V HA 0.005 4.123 4.120 -0.003 0.000 0.252 87 V C 2.168 178.272 176.094 0.016 0.000 1.065 87 V CA 1.392 63.676 62.300 -0.026 0.000 1.086 87 V CB -0.753 31.036 31.823 -0.057 0.000 0.700 87 V HN 0.414 nan 8.190 nan 0.000 0.467 88 L N 1.522 122.718 121.223 -0.045 0.000 2.156 88 L HA -0.038 4.300 4.340 -0.003 0.000 0.208 88 L C 2.715 179.623 176.870 0.064 0.000 1.095 88 L CA 1.959 56.779 54.840 -0.033 0.000 0.770 88 L CB -0.514 41.462 42.059 -0.140 0.000 0.914 88 L HN 0.639 nan 8.230 nan 0.000 0.439 89 T N -4.899 109.695 114.554 0.066 0.000 3.022 89 T HA -0.036 4.312 4.350 -0.003 0.000 0.250 89 T C 0.528 175.314 174.700 0.143 0.000 1.060 89 T CA -0.312 61.857 62.100 0.116 0.000 1.013 89 T CB -0.330 68.555 68.868 0.029 0.000 0.982 89 T HN 0.080 nan 8.240 nan 0.000 0.508 90 Y N 2.694 123.012 120.300 0.030 0.000 2.721 90 Y HA 0.368 4.916 4.550 -0.003 0.000 0.329 90 Y C 1.455 177.286 175.900 -0.113 0.000 1.211 90 Y CA 0.844 58.927 58.100 -0.027 0.000 1.512 90 Y CB -0.189 38.254 38.460 -0.029 0.000 1.249 90 Y HN 0.431 nan 8.280 nan 0.000 0.549 91 G N 3.732 111.950 108.800 -0.970 0.000 2.195 91 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.246 91 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.246 91 G C 0.342 174.747 174.900 -0.825 0.000 0.984 91 G CA 0.669 45.214 45.100 -0.925 0.000 0.633 91 G HN 0.724 nan 8.290 nan 0.000 0.525 92 Y N -0.338 119.827 120.300 -0.224 0.000 2.701 92 Y HA 0.431 4.979 4.550 -0.003 0.000 0.275 92 Y C 1.280 177.095 175.900 -0.143 0.000 1.133 92 Y CA 0.310 58.321 58.100 -0.150 0.000 1.241 92 Y CB 0.607 39.005 38.460 -0.104 0.000 1.389 92 Y HN 0.193 nan 8.280 nan 0.000 0.486 93 E N 1.428 121.631 120.200 0.005 0.000 2.156 93 E HA 0.133 4.481 4.350 -0.003 0.000 0.279 93 E C 0.742 177.249 176.600 -0.154 0.000 0.965 93 E CA 0.307 56.676 56.400 -0.051 0.000 0.789 93 E CB 1.754 31.449 29.700 -0.010 0.000 1.098 93 E HN 0.327 nan 8.360 nan 0.000 0.397 94 S N 4.890 120.458 115.700 -0.220 0.000 2.368 94 S HA -0.196 4.272 4.470 -0.003 0.000 0.225 94 S C 1.510 175.872 174.600 -0.396 0.000 1.030 94 S CA 1.010 59.019 58.200 -0.318 0.000 0.999 94 S CB -0.369 62.606 63.200 -0.375 0.000 0.844 94 S HN 0.625 nan 8.310 nan 0.000 0.459 95 H N 0.589 119.472 119.070 -0.311 0.000 2.299 95 H HA 0.068 4.622 4.556 -0.003 0.000 0.302 95 H C 2.211 176.943 175.328 -0.993 0.000 1.078 95 H CA 1.887 57.545 56.048 -0.649 0.000 1.323 95 H CB -0.636 28.781 29.762 -0.574 0.000 1.381 95 H HN 0.473 nan 8.280 nan 0.000 0.498 96 M N 0.831 120.178 119.600 -0.421 0.000 2.213 96 M HA -0.113 4.365 4.480 -0.003 0.000 0.263 96 M C 2.011 178.320 176.300 0.015 0.000 1.062 96 M CA 1.404 56.610 55.300 -0.156 0.000 1.105 96 M CB -0.488 32.124 32.600 0.020 0.000 1.385 96 M HN 0.064 nan 8.290 nan 0.000 0.417 97 T N -0.147 114.353 114.554 -0.090 0.000 2.708 97 T HA -0.174 4.174 4.350 -0.003 0.000 0.266 97 T C 1.645 176.372 174.700 0.046 0.000 1.037 97 T CA 1.787 63.837 62.100 -0.083 0.000 1.146 97 T CB -0.332 68.337 68.868 -0.333 0.000 0.865 97 T HN 0.483 nan 8.240 nan 0.000 0.435 98 E N 0.837 120.996 120.200 -0.067 0.000 2.058 98 E HA -0.078 4.270 4.350 -0.003 0.000 0.194 98 E C 1.830 178.561 176.600 0.218 0.000 0.997 98 E CA 1.406 57.822 56.400 0.027 0.000 0.801 98 E CB -0.562 29.118 29.700 -0.033 0.000 0.746 98 E HN 0.669 nan 8.360 nan 0.000 0.450 99 F N 0.091 120.137 119.950 0.161 0.000 2.069 99 F HA -0.199 4.327 4.527 -0.003 0.000 0.298 99 F C 2.153 178.022 175.800 0.115 0.000 1.113 99 F CA 0.581 58.678 58.000 0.162 0.000 1.214 99 F CB -0.219 38.983 39.000 0.337 0.000 0.978 99 F HN 0.046 nan 8.300 nan 0.000 0.474 100 L N -0.340 121.122 121.223 0.399 0.000 2.291 100 L HA -0.149 4.189 4.340 -0.003 0.000 0.214 100 L C 1.878 178.829 176.870 0.135 0.000 1.120 100 L CA 0.440 55.423 54.840 0.239 0.000 0.799 100 L CB -0.609 41.568 42.059 0.195 0.000 0.925 100 L HN 0.145 nan 8.230 nan 0.000 0.446 101 N N 0.506 119.327 118.700 0.202 0.000 2.216 101 N HA -0.119 4.619 4.740 -0.003 0.000 0.183 101 N C 1.699 177.254 175.510 0.075 0.000 1.017 101 N CA 1.203 54.335 53.050 0.137 0.000 0.861 101 N CB 0.091 38.663 38.487 0.143 0.000 0.986 101 N HN 0.352 nan 8.380 nan 0.000 0.428 102 K N -0.402 120.048 120.400 0.084 0.000 2.276 102 K HA 0.135 4.453 4.320 -0.003 0.000 0.198 102 K C 0.064 176.663 176.600 -0.002 0.000 1.052 102 K CA 0.342 56.658 56.287 0.047 0.000 0.984 102 K CB 0.338 32.881 32.500 0.073 0.000 0.836 102 K HN 0.080 nan 8.250 nan 0.000 0.490 103 L N -2.092 119.104 121.223 -0.044 0.000 2.303 103 L HA 0.579 4.917 4.340 -0.003 0.000 0.256 103 L C -1.338 175.408 176.870 -0.206 0.000 1.034 103 L CA -1.073 53.681 54.840 -0.144 0.000 0.832 103 L CB 1.064 42.979 42.059 -0.240 0.000 1.403 103 L HN -0.267 nan 8.230 nan 0.000 0.419 104 D N 0.659 120.913 120.400 -0.243 0.000 2.192 104 D HA 0.451 5.089 4.640 -0.003 0.000 0.246 104 D C -1.172 174.912 176.300 -0.360 0.000 1.042 104 D CA 0.295 54.131 54.000 -0.273 0.000 0.847 104 D CB 1.649 42.261 40.800 -0.313 0.000 1.186 104 D HN 0.383 nan 8.370 nan 0.000 0.461 105 F N 1.541 121.449 119.950 -0.070 0.000 2.404 105 F HA 0.229 4.754 4.527 -0.004 0.000 0.358 105 F C 0.301 176.020 175.800 -0.135 0.000 1.120 105 F CA -0.772 57.216 58.000 -0.021 0.000 1.144 105 F CB 0.596 39.693 39.000 0.161 0.000 1.133 105 F HN 0.194 nan 8.300 nan 0.000 0.495 106 Y N 3.011 123.422 120.300 0.185 0.000 2.452 106 Y HA 0.421 4.969 4.550 -0.003 0.000 0.348 106 Y C -0.123 175.619 175.900 -0.263 0.000 0.985 106 Y CA -0.719 57.380 58.100 -0.002 0.000 1.214 106 Y CB 0.794 39.297 38.460 0.072 0.000 1.136 106 Y HN 0.185 nan 8.280 nan 0.000 0.523 107 V N 6.348 126.250 119.914 -0.019 0.000 2.384 107 V HA 0.244 4.362 4.120 -0.003 0.000 0.287 107 V C -0.343 175.711 176.094 -0.068 0.000 1.020 107 V CA -0.897 61.345 62.300 -0.097 0.000 0.850 107 V CB 1.667 33.512 31.823 0.037 0.000 0.987 107 V HN 0.621 nan 8.190 nan 0.000 0.436 108 L N 8.112 129.254 121.223 -0.135 0.000 2.297 108 L HA 0.422 4.760 4.340 -0.003 0.000 0.277 108 L C -1.655 175.264 176.870 0.082 0.000 1.040 108 L CA -1.862 52.979 54.840 0.000 0.000 0.867 108 L CB 2.290 44.361 42.059 0.019 0.000 1.244 108 L HN 0.434 nan 8.230 nan 0.000 0.433 109 P HA -0.092 nan 4.420 nan 0.000 0.216 109 P C -0.459 176.920 177.300 0.133 0.000 1.153 109 P CA 0.908 64.132 63.100 0.207 0.000 0.848 109 P CB 0.285 32.207 31.700 0.371 0.000 0.787 110 V N -0.416 119.596 119.914 0.163 0.000 2.577 110 V HA 0.112 4.230 4.120 -0.003 0.000 0.294 110 V C 0.664 176.737 176.094 -0.035 0.000 1.052 110 V CA -0.456 61.859 62.300 0.024 0.000 0.891 110 V CB 1.801 33.689 31.823 0.109 0.000 1.017 110 V HN -0.146 nan 8.190 nan 0.000 0.436 111 L N 4.015 125.187 121.223 -0.085 0.000 2.049 111 L HA 0.295 4.633 4.340 -0.003 0.000 0.203 111 L C 1.369 178.140 176.870 -0.165 0.000 1.074 111 L CA 1.816 56.576 54.840 -0.133 0.000 0.749 111 L CB -0.203 41.700 42.059 -0.260 0.000 0.907 111 L HN 0.713 nan 8.230 nan 0.000 0.439 112 N N 0.340 118.966 118.700 -0.123 0.000 3.188 112 N HA 0.099 4.837 4.740 -0.003 0.000 0.279 112 N C 0.991 176.512 175.510 0.017 0.000 1.213 112 N CA 0.180 53.210 53.050 -0.034 0.000 1.138 112 N CB -0.368 38.158 38.487 0.065 0.000 1.417 112 N HN 0.403 nan 8.380 nan 0.000 0.526 113 I N 0.029 120.502 120.570 -0.161 0.000 2.252 113 I HA -0.228 3.940 4.170 -0.003 0.000 0.245 113 I C 1.251 177.302 176.117 -0.109 0.000 1.102 113 I CA 0.858 61.958 61.300 -0.334 0.000 1.385 113 I CB 0.053 37.528 38.000 -0.874 0.000 1.064 113 I HN 0.263 nan 8.210 nan 0.000 0.414 114 D N 0.984 121.356 120.400 -0.047 0.000 2.117 114 D HA -0.138 4.500 4.640 -0.003 0.000 0.197 114 D C 2.230 178.620 176.300 0.150 0.000 0.987 114 D CA 1.628 55.653 54.000 0.042 0.000 0.829 114 D CB -0.646 40.190 40.800 0.060 0.000 0.961 114 D HN 0.399 nan 8.370 nan 0.000 0.460 115 G N -0.375 108.571 108.800 0.244 0.000 2.402 115 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.216 115 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.216 115 G C 1.586 176.798 174.900 0.520 0.000 1.162 115 G CA 0.450 45.815 45.100 0.442 0.000 0.777 115 G HN 0.238 nan 8.290 nan 0.000 0.539 116 Y N 1.381 121.877 120.300 0.326 0.000 2.128 116 Y HA -0.083 4.465 4.550 -0.003 0.000 0.284 116 Y C 2.591 178.722 175.900 0.385 0.000 1.154 116 Y CA 1.170 59.487 58.100 0.362 0.000 1.149 116 Y CB -0.280 38.336 38.460 0.261 0.000 0.976 116 Y HN 0.185 nan 8.280 nan 0.000 0.505 117 I N -1.276 119.434 120.570 0.232 0.000 2.264 117 I HA -0.367 3.801 4.170 -0.003 0.000 0.248 117 I C 2.027 178.267 176.117 0.205 0.000 1.111 117 I CA 1.670 63.054 61.300 0.142 0.000 1.382 117 I CB -0.569 37.507 38.000 0.127 0.000 1.060 117 I HN 0.211 nan 8.210 nan 0.000 0.418 118 Y N 1.741 122.095 120.300 0.089 0.000 2.274 118 Y HA -0.275 4.273 4.550 -0.003 0.000 0.290 118 Y C 2.897 178.864 175.900 0.113 0.000 1.145 118 Y CA 1.964 60.072 58.100 0.012 0.000 1.203 118 Y CB -0.400 37.929 38.460 -0.218 0.000 0.984 118 Y HN 0.306 nan 8.280 nan 0.000 0.533 119 T N -4.257 110.496 114.554 0.331 0.000 3.035 119 T HA -0.188 4.160 4.350 -0.003 0.000 0.268 119 T C 1.490 176.326 174.700 0.228 0.000 1.109 119 T CA 1.044 63.327 62.100 0.306 0.000 1.119 119 T CB -0.655 68.522 68.868 0.515 0.000 0.900 119 T HN 0.431 nan 8.240 nan 0.000 0.503 120 W N 2.122 123.458 121.300 0.059 0.000 2.640 120 W HA 0.161 4.819 4.660 -0.003 0.000 0.268 120 W C 2.767 179.267 176.519 -0.031 0.000 1.263 120 W CA 1.048 58.405 57.345 0.020 0.000 1.344 120 W CB 0.028 29.390 29.460 -0.164 0.000 1.093 120 W HN 0.476 nan 8.180 nan 0.000 0.603 121 T N -4.355 110.250 114.554 0.086 0.000 3.038 121 T HA 0.168 4.516 4.350 -0.003 0.000 0.244 121 T C 1.597 176.182 174.700 -0.192 0.000 1.016 121 T CA 0.537 62.617 62.100 -0.034 0.000 1.098 121 T CB 0.175 69.014 68.868 -0.050 0.000 0.954 121 T HN -0.231 nan 8.240 nan 0.000 0.469 122 K N 0.402 120.552 120.400 -0.417 0.000 2.485 122 K HA 0.311 4.629 4.320 -0.003 0.000 0.200 122 K C -0.031 176.372 176.600 -0.329 0.000 1.344 122 K CA 0.170 56.146 56.287 -0.518 0.000 0.948 122 K CB 0.414 32.257 32.500 -1.096 0.000 1.454 122 K HN 0.243 nan 8.250 nan 0.000 0.502 123 N N 1.237 119.766 118.700 -0.284 0.000 2.581 123 N HA 0.095 4.833 4.740 -0.003 0.000 0.279 123 N C 0.245 175.816 175.510 0.101 0.000 1.124 123 N CA 0.055 53.114 53.050 0.015 0.000 0.833 123 N CB 1.565 40.211 38.487 0.264 0.000 1.338 123 N HN -0.182 nan 8.380 nan 0.000 0.533 124 R N 2.967 123.458 120.500 -0.015 0.000 2.200 124 R HA 0.116 4.454 4.340 -0.003 0.000 0.234 124 R C 1.003 177.247 176.300 -0.093 0.000 1.127 124 R CA 1.584 57.608 56.100 -0.126 0.000 0.989 124 R CB 0.018 30.160 30.300 -0.263 0.000 0.869 124 R HN 0.542 nan 8.270 nan 0.000 0.459 125 M N -0.586 119.024 119.600 0.016 0.000 2.419 125 M HA 0.081 4.559 4.480 -0.003 0.000 0.252 125 M C -0.342 175.981 176.300 0.039 0.000 1.143 125 M CA -0.366 54.922 55.300 -0.019 0.000 0.985 125 M CB -0.564 32.037 32.600 0.001 0.000 1.489 125 M HN 0.185 nan 8.290 nan 0.000 0.484 126 W N 1.707 123.028 121.300 0.036 0.000 2.170 126 W HA -0.017 4.641 4.660 -0.003 0.000 0.342 126 W C 1.057 177.607 176.519 0.050 0.000 1.294 126 W CA 0.753 58.156 57.345 0.097 0.000 1.246 126 W CB 0.787 30.405 29.460 0.264 0.000 1.156 126 W HN 0.306 nan 8.180 nan 0.000 0.572 127 R N 2.326 122.406 120.500 -0.700 0.000 2.302 127 R HA 0.095 4.433 4.340 -0.003 0.000 0.187 127 R C 0.527 176.714 176.300 -0.188 0.000 0.904 127 R CA 0.110 55.989 56.100 -0.369 0.000 1.105 127 R CB 0.222 30.248 30.300 -0.457 0.000 1.239 127 R HN 0.310 nan 8.270 nan 0.000 0.620 128 K N 0.903 120.994 120.400 -0.515 0.000 2.318 128 K HA 0.128 4.446 4.320 -0.003 0.000 0.243 128 K C 0.375 177.158 176.600 0.305 0.000 1.047 128 K CA 0.185 56.441 56.287 -0.052 0.000 0.937 128 K CB 0.536 32.964 32.500 -0.119 0.000 1.225 128 K HN 0.171 nan 8.250 nan 0.000 0.506 129 T N -0.896 113.810 114.554 0.254 0.000 2.715 129 T HA 0.138 4.486 4.350 -0.003 0.000 0.320 129 T C 0.778 175.653 174.700 0.293 0.000 1.046 129 T CA -0.337 61.900 62.100 0.229 0.000 0.983 129 T CB 0.402 69.314 68.868 0.074 0.000 1.183 129 T HN 0.363 nan 8.240 nan 0.000 0.522 130 R N 0.384 120.928 120.500 0.073 0.000 2.662 130 R HA 0.262 4.600 4.340 -0.003 0.000 0.396 130 R C 0.502 176.649 176.300 -0.256 0.000 1.096 130 R CA -0.234 55.816 56.100 -0.082 0.000 1.081 130 R CB -0.114 30.096 30.300 -0.150 0.000 1.382 130 R HN 0.852 nan 8.270 nan 0.000 0.580 131 S N 0.405 115.814 115.700 -0.484 0.000 2.585 131 S HA 0.183 4.651 4.470 -0.003 0.000 0.273 131 S C 0.773 174.951 174.600 -0.703 0.000 1.339 131 S CA -0.431 56.987 58.200 -1.304 0.000 1.028 131 S CB 1.125 63.691 63.200 -1.057 0.000 0.906 131 S HN 0.268 nan 8.310 nan 0.000 0.528 132 T N 0.570 114.704 114.554 -0.699 0.000 2.849 132 T HA 0.414 4.762 4.350 -0.003 0.000 0.284 132 T C -0.419 174.209 174.700 -0.120 0.000 1.004 132 T CA -0.912 61.069 62.100 -0.198 0.000 1.021 132 T CB 0.086 68.961 68.868 0.012 0.000 1.013 132 T HN 0.697 nan 8.240 nan 0.000 0.527 133 N N 0.368 119.040 118.700 -0.047 0.000 2.295 133 N HA 0.494 5.232 4.740 -0.003 0.000 0.293 133 N C -0.603 174.904 175.510 -0.005 0.000 1.040 133 N CA -0.567 52.474 53.050 -0.015 0.000 0.840 133 N CB 2.113 40.571 38.487 -0.049 0.000 1.468 133 N HN 0.999 nan 8.380 nan 0.000 0.478 134 A N 0.435 123.266 122.820 0.017 0.000 2.540 134 A HA 0.447 4.765 4.320 -0.003 0.000 0.239 134 A C 1.344 178.928 177.584 0.001 0.000 1.061 134 A CA 0.990 53.038 52.037 0.017 0.000 0.758 134 A CB -0.462 18.555 19.000 0.029 0.000 0.991 134 A HN 1.016 nan 8.150 nan 0.000 0.502 135 G N 0.565 109.365 108.800 0.000 0.000 2.148 135 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.254 135 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.254 135 G C 0.425 175.314 174.900 -0.019 0.000 0.981 135 G CA 1.189 46.285 45.100 -0.006 0.000 0.670 135 G HN 2.082 nan 8.290 nan 0.000 0.528 136 T N -2.173 112.367 114.554 -0.024 0.000 2.821 136 T HA 0.590 4.938 4.350 -0.003 0.000 0.306 136 T C 1.310 175.996 174.700 -0.024 0.000 1.313 136 T CA 1.109 63.189 62.100 -0.032 0.000 1.012 136 T CB 1.032 69.863 68.868 -0.061 0.000 1.298 136 T HN 0.845 nan 8.240 nan 0.000 0.502 137 T N -0.602 113.941 114.554 -0.020 0.000 3.081 137 T HA 0.208 4.556 4.350 -0.003 0.000 0.250 137 T C 1.056 175.748 174.700 -0.013 0.000 1.100 137 T CA -0.017 62.077 62.100 -0.011 0.000 1.038 137 T CB -0.776 68.091 68.868 -0.003 0.000 0.962 137 T HN 0.576 nan 8.240 nan 0.000 0.516 138 c N 2.806 121.392 118.600 -0.024 0.000 2.662 138 c HA 0.424 4.992 4.570 -0.003 0.000 0.420 138 c C 0.569 174.655 174.090 -0.007 0.000 1.314 138 c CA -0.979 55.344 56.329 -0.011 0.000 1.963 138 c CB -0.915 41.566 42.510 -0.049 0.000 2.686 138 c HN 0.479 nan 8.230 nan 0.000 0.609 139 I N 2.881 123.490 120.570 0.065 0.000 2.441 139 I HA 0.655 4.823 4.170 -0.003 0.000 0.295 139 I C 0.617 176.857 176.117 0.204 0.000 0.994 139 I CA 0.701 62.039 61.300 0.063 0.000 1.144 139 I CB 0.566 38.539 38.000 -0.044 0.000 1.314 139 I HN 1.032 nan 8.210 nan 0.000 0.445 140 G N 4.311 113.180 108.800 0.115 0.000 2.675 140 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.686 140 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.686 140 G C -0.725 174.306 174.900 0.217 0.000 1.215 140 G CA -0.944 44.268 45.100 0.186 0.000 0.777 140 G HN 0.647 nan 8.290 nan 0.000 0.638 141 T N 1.007 115.664 114.554 0.172 0.000 2.876 141 T HA 0.517 4.865 4.350 -0.003 0.000 0.289 141 T C -0.586 174.183 174.700 0.115 0.000 1.014 141 T CA -0.382 61.817 62.100 0.165 0.000 0.986 141 T CB 1.860 70.746 68.868 0.029 0.000 1.021 141 T HN 0.750 nan 8.240 nan 0.000 0.458 142 D N 3.678 124.145 120.400 0.113 0.000 2.346 142 D HA 0.138 4.776 4.640 -0.003 0.000 0.260 142 D C -1.108 175.333 176.300 0.236 0.000 1.252 142 D CA -2.113 51.994 54.000 0.178 0.000 0.895 142 D CB 1.320 42.216 40.800 0.160 0.000 1.097 142 D HN 0.104 nan 8.370 nan 0.000 0.489 143 P HA -0.149 nan 4.420 nan 0.000 0.219 143 P C 0.701 178.343 177.300 0.571 0.000 1.146 143 P CA 0.754 64.014 63.100 0.267 0.000 0.808 143 P CB 0.374 32.124 31.700 0.084 0.000 0.779 144 N N -0.534 118.539 118.700 0.621 0.000 2.313 144 N HA 0.017 4.755 4.740 -0.003 0.000 0.207 144 N C 0.917 176.670 175.510 0.405 0.000 1.141 144 N CA 0.077 53.465 53.050 0.563 0.000 0.830 144 N CB -0.226 38.494 38.487 0.388 0.000 1.008 144 N HN -0.126 nan 8.380 nan 0.000 0.481 145 R N -0.812 119.898 120.500 0.350 0.000 2.508 145 R HA 0.233 4.571 4.340 -0.003 0.000 0.300 145 R C 0.428 176.906 176.300 0.297 0.000 0.970 145 R CA -0.050 56.192 56.100 0.237 0.000 1.102 145 R CB -0.303 30.059 30.300 0.102 0.000 1.246 145 R HN 0.279 nan 8.270 nan 0.000 0.539 146 N N -0.016 118.889 118.700 0.341 0.000 2.205 146 N HA 0.102 4.840 4.740 -0.003 0.000 0.201 146 N C -0.611 174.871 175.510 -0.046 0.000 1.128 146 N CA -0.041 53.115 53.050 0.176 0.000 0.867 146 N CB 0.455 38.920 38.487 -0.036 0.000 0.996 146 N HN -0.111 nan 8.380 nan 0.000 0.503 147 F N 0.812 120.812 119.950 0.084 0.000 2.378 147 F HA 0.190 4.715 4.527 -0.003 0.000 0.325 147 F C 1.061 176.850 175.800 -0.018 0.000 1.097 147 F CA -0.770 57.162 58.000 -0.112 0.000 1.079 147 F CB 0.631 39.564 39.000 -0.111 0.000 1.240 147 F HN -0.156 nan 8.300 nan 0.000 0.519 148 D N 1.934 122.338 120.400 0.007 0.000 2.801 148 D HA 0.335 4.973 4.640 -0.003 0.000 0.232 148 D C -0.847 175.612 176.300 0.265 0.000 1.128 148 D CA 0.247 54.307 54.000 0.100 0.000 1.003 148 D CB -0.405 40.423 40.800 0.047 0.000 1.110 148 D HN 0.509 nan 8.370 nan 0.000 0.477 149 A N 0.454 123.392 122.820 0.196 0.000 2.545 149 A HA 0.575 4.893 4.320 -0.003 0.000 0.300 149 A C 1.027 178.344 177.584 -0.444 0.000 1.252 149 A CA -0.298 51.690 52.037 -0.083 0.000 0.753 149 A CB 0.680 19.780 19.000 0.166 0.000 1.144 149 A HN 0.296 nan 8.150 nan 0.000 0.457 150 G N 1.160 109.597 108.800 -0.605 0.000 2.390 150 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.299 150 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.299 150 G C 0.266 175.127 174.900 -0.066 0.000 1.002 150 G CA 0.675 45.553 45.100 -0.369 0.000 0.979 150 G HN 1.625 nan 8.290 nan 0.000 0.513 151 W N -0.914 120.308 121.300 -0.130 0.000 2.435 151 W HA 0.275 4.933 4.660 -0.003 0.000 0.337 151 W C 1.268 177.759 176.519 -0.046 0.000 1.300 151 W CA 0.607 57.913 57.345 -0.066 0.000 1.298 151 W CB -0.148 29.273 29.460 -0.065 0.000 1.217 151 W HN 0.959 nan 8.180 nan 0.000 0.565 152 c N 4.979 123.109 118.600 -0.784 0.000 4.358 152 c HA -0.306 4.262 4.570 -0.003 0.000 0.287 152 c C 2.032 175.870 174.090 -0.421 0.000 1.414 152 c CA 1.977 57.793 56.329 -0.855 0.000 1.949 152 c CB -2.515 39.024 42.510 -1.619 0.000 1.274 152 c HN 0.937 nan 8.230 nan 0.000 0.793 153 T N -4.417 110.002 114.554 -0.226 0.000 3.044 153 T HA 0.315 4.663 4.350 -0.003 0.000 0.255 153 T C 0.607 175.261 174.700 -0.077 0.000 1.073 153 T CA 1.325 63.355 62.100 -0.116 0.000 1.125 153 T CB 0.447 69.289 68.868 -0.043 0.000 0.908 153 T HN 0.825 nan 8.240 nan 0.000 0.480 154 T N -0.827 113.685 114.554 -0.071 0.000 2.889 154 T HA 0.491 4.839 4.350 -0.003 0.000 0.315 154 T C 0.502 175.172 174.700 -0.050 0.000 1.291 154 T CA 0.327 62.400 62.100 -0.046 0.000 1.028 154 T CB 0.990 69.848 68.868 -0.017 0.000 1.235 154 T HN 0.820 nan 8.240 nan 0.000 0.491 155 G N 1.293 110.060 108.800 -0.056 0.000 2.203 155 G HA2 0.137 4.095 3.960 -0.003 0.000 0.263 155 G HA3 0.137 4.095 3.960 -0.003 0.000 0.263 155 G C 0.207 175.058 174.900 -0.081 0.000 1.012 155 G CA 0.508 45.565 45.100 -0.072 0.000 0.749 155 G HN 1.358 nan 8.290 nan 0.000 0.512 156 A N -1.448 121.317 122.820 -0.092 0.000 2.515 156 A HA 0.930 5.248 4.320 -0.003 0.000 0.296 156 A C -0.097 177.431 177.584 -0.093 0.000 1.094 156 A CA 0.515 52.492 52.037 -0.101 0.000 0.718 156 A CB 1.708 20.612 19.000 -0.161 0.000 1.307 156 A HN 1.531 nan 8.150 nan 0.000 0.408 157 S N -0.889 114.784 115.700 -0.046 0.000 2.537 157 S HA 0.563 5.031 4.470 -0.003 0.000 0.301 157 S C 0.897 175.551 174.600 0.090 0.000 1.092 157 S CA 0.319 58.522 58.200 0.005 0.000 1.048 157 S CB 1.160 64.378 63.200 0.029 0.000 1.053 157 S HN 1.397 nan 8.310 nan 0.000 0.501 158 T N -0.198 114.402 114.554 0.077 0.000 3.122 158 T HA 0.214 4.562 4.350 -0.003 0.000 0.250 158 T C -0.013 174.794 174.700 0.179 0.000 1.067 158 T CA -0.221 61.983 62.100 0.175 0.000 0.966 158 T CB -0.171 68.727 68.868 0.050 0.000 1.002 158 T HN 0.461 nan 8.240 nan 0.000 0.542 159 D N 2.053 122.475 120.400 0.037 0.000 2.329 159 D HA 0.328 4.966 4.640 -0.003 0.000 0.232 159 D C -1.979 174.022 176.300 -0.500 0.000 1.088 159 D CA -2.634 51.255 54.000 -0.184 0.000 0.835 159 D CB 2.191 42.930 40.800 -0.102 0.000 1.078 159 D HN -0.077 nan 8.370 nan 0.000 0.495 160 P HA -0.046 nan 4.420 nan 0.000 0.223 160 P C 0.922 177.994 177.300 -0.380 0.000 1.144 160 P CA 0.670 63.129 63.100 -1.068 0.000 0.783 160 P CB 0.227 31.475 31.700 -0.753 0.000 0.771 161 c N -1.648 116.806 118.600 -0.243 0.000 2.618 161 c HA 0.124 4.692 4.570 -0.003 0.000 0.264 161 c C 0.838 174.877 174.090 -0.085 0.000 1.334 161 c CA -0.088 56.173 56.329 -0.113 0.000 1.731 161 c CB -1.285 41.176 42.510 -0.082 0.000 1.852 161 c HN 0.207 nan 8.230 nan 0.000 0.566 162 D N 0.751 121.097 120.400 -0.091 0.000 2.294 162 D HA 0.128 4.766 4.640 -0.003 0.000 0.250 162 D C 1.007 177.270 176.300 -0.062 0.000 1.058 162 D CA -0.280 53.683 54.000 -0.062 0.000 0.950 162 D CB 0.551 41.328 40.800 -0.039 0.000 1.158 162 D HN 0.117 nan 8.370 nan 0.000 0.453 163 E N -0.165 119.975 120.200 -0.101 0.000 2.268 163 E HA -0.080 4.268 4.350 -0.003 0.000 0.195 163 E C 1.062 177.605 176.600 -0.094 0.000 0.995 163 E CA 0.958 57.263 56.400 -0.157 0.000 0.836 163 E CB -0.004 29.588 29.700 -0.181 0.000 0.763 163 E HN 0.528 nan 8.360 nan 0.000 0.491 164 T N -1.965 112.566 114.554 -0.039 0.000 3.243 164 T HA 0.045 4.393 4.350 -0.003 0.000 0.264 164 T C 0.321 175.058 174.700 0.061 0.000 1.000 164 T CA -0.680 61.418 62.100 -0.004 0.000 0.901 164 T CB -0.647 68.193 68.868 -0.046 0.000 1.083 164 T HN -0.081 nan 8.240 nan 0.000 0.559 165 Y N 2.499 122.769 120.300 -0.050 0.000 2.805 165 Y HA 0.123 4.671 4.550 -0.003 0.000 0.331 165 Y C 1.556 177.465 175.900 0.014 0.000 1.241 165 Y CA -1.397 56.686 58.100 -0.029 0.000 1.546 165 Y CB 0.201 38.650 38.460 -0.018 0.000 1.248 165 Y HN 0.560 nan 8.280 nan 0.000 0.559 166 c N 4.329 122.687 118.600 -0.404 0.000 2.626 166 c HA 0.647 5.215 4.570 -0.003 0.000 0.266 166 c C 1.086 174.980 174.090 -0.327 0.000 1.317 166 c CA -0.009 56.129 56.329 -0.318 0.000 1.716 166 c CB -1.576 40.651 42.510 -0.471 0.000 1.819 166 c HN 1.424 nan 8.230 nan 0.000 0.578 167 G N 1.070 109.088 108.800 -1.303 0.000 2.756 167 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.678 167 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.678 167 G C 0.527 175.283 174.900 -0.241 0.000 1.349 167 G CA 0.311 44.914 45.100 -0.829 0.000 0.847 167 G HN 1.236 nan 8.290 nan 0.000 0.548 168 S N -0.622 115.089 115.700 0.018 0.000 2.453 168 S HA 0.550 5.018 4.470 -0.003 0.000 0.231 168 S C 1.138 175.774 174.600 0.060 0.000 1.005 168 S CA 1.855 60.142 58.200 0.144 0.000 0.949 168 S CB 0.071 63.331 63.200 0.100 0.000 0.774 168 S HN 2.522 nan 8.310 nan 0.000 0.510 169 A N 0.028 122.740 122.820 -0.180 0.000 2.586 169 A HA 0.753 5.071 4.320 -0.003 0.000 0.291 169 A C -0.529 176.455 177.584 -1.001 0.000 1.062 169 A CA -0.567 51.009 52.037 -0.769 0.000 0.666 169 A CB 0.095 18.802 19.000 -0.488 0.000 1.281 169 A HN 1.044 nan 8.150 nan 0.000 0.421 170 A N 0.366 122.214 122.820 -1.620 0.000 2.540 170 A HA 0.470 4.788 4.320 -0.003 0.000 0.239 170 A C 0.678 177.877 177.584 -0.641 0.000 1.061 170 A CA 1.224 52.584 52.037 -1.128 0.000 0.758 170 A CB -0.770 17.677 19.000 -0.922 0.000 0.991 170 A HN 1.485 nan 8.150 nan 0.000 0.502 171 E N 0.777 120.639 120.200 -0.564 0.000 2.722 171 E HA -0.261 4.087 4.350 -0.003 0.000 0.265 171 E C 1.223 177.614 176.600 -0.349 0.000 1.081 171 E CA 0.716 56.814 56.400 -0.504 0.000 0.781 171 E CB -2.029 27.380 29.700 -0.484 0.000 1.372 171 E HN 1.055 nan 8.360 nan 0.000 0.423 172 S N -0.575 114.940 115.700 -0.308 0.000 2.423 172 S HA -0.120 4.348 4.470 -0.003 0.000 0.231 172 S C 0.825 175.339 174.600 -0.144 0.000 1.014 172 S CA 0.630 58.709 58.200 -0.201 0.000 0.965 172 S CB 0.213 63.315 63.200 -0.163 0.000 0.785 172 S HN 0.185 nan 8.310 nan 0.000 0.495 173 E N 1.701 121.799 120.200 -0.171 0.000 2.313 173 E HA 0.288 4.636 4.350 -0.003 0.000 0.276 173 E C 0.570 177.099 176.600 -0.119 0.000 1.031 173 E CA -0.248 56.080 56.400 -0.119 0.000 0.857 173 E CB 0.901 30.525 29.700 -0.127 0.000 1.040 173 E HN 0.373 nan 8.360 nan 0.000 0.408 174 K N 1.858 122.233 120.400 -0.041 0.000 2.103 174 K HA -0.206 4.112 4.320 -0.003 0.000 0.207 174 K C 1.380 177.929 176.600 -0.085 0.000 1.048 174 K CA 1.466 57.726 56.287 -0.046 0.000 0.930 174 K CB 0.144 32.648 32.500 0.008 0.000 0.716 174 K HN 0.333 nan 8.250 nan 0.000 0.444 175 E N -0.203 119.941 120.200 -0.094 0.000 2.072 175 E HA -0.136 4.212 4.350 -0.003 0.000 0.191 175 E C 2.119 178.621 176.600 -0.163 0.000 0.985 175 E CA 1.873 58.201 56.400 -0.120 0.000 0.801 175 E CB -0.333 29.287 29.700 -0.133 0.000 0.750 175 E HN 0.451 nan 8.360 nan 0.000 0.452 176 T N -0.897 113.506 114.554 -0.252 0.000 2.942 176 T HA -0.059 4.289 4.350 -0.003 0.000 0.265 176 T C 1.869 176.300 174.700 -0.449 0.000 1.062 176 T CA 1.118 62.960 62.100 -0.430 0.000 1.139 176 T CB -0.084 68.317 68.868 -0.777 0.000 0.883 176 T HN -0.068 nan 8.240 nan 0.000 0.468 177 K N 2.463 122.659 120.400 -0.339 0.000 2.057 177 K HA 0.181 4.499 4.320 -0.003 0.000 0.207 177 K C 2.415 178.927 176.600 -0.147 0.000 1.049 177 K CA 1.572 57.702 56.287 -0.262 0.000 0.931 177 K CB -1.124 31.260 32.500 -0.193 0.000 0.714 177 K HN 0.402 nan 8.250 nan 0.000 0.440 178 A N 0.944 123.708 122.820 -0.093 0.000 1.902 178 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 178 A C 2.313 179.929 177.584 0.054 0.000 1.181 178 A CA 1.672 53.701 52.037 -0.013 0.000 0.623 178 A CB -0.770 18.220 19.000 -0.016 0.000 0.818 178 A HN 0.433 nan 8.150 nan 0.000 0.443 179 L N -0.831 120.420 121.223 0.047 0.000 2.027 179 L HA -0.097 4.241 4.340 -0.003 0.000 0.206 179 L C 2.802 179.755 176.870 0.139 0.000 1.074 179 L CA 1.513 56.444 54.840 0.152 0.000 0.745 179 L CB -0.395 41.811 42.059 0.246 0.000 0.898 179 L HN 0.379 nan 8.230 nan 0.000 0.433 180 A N -0.294 122.521 122.820 -0.008 0.000 1.902 180 A HA -0.260 4.058 4.320 -0.003 0.000 0.217 180 A C 1.877 179.520 177.584 0.098 0.000 1.181 180 A CA 2.005 53.969 52.037 -0.121 0.000 0.623 180 A CB -0.776 17.898 19.000 -0.544 0.000 0.818 180 A HN 0.514 nan 8.150 nan 0.000 0.443 181 D N -1.114 119.311 120.400 0.040 0.000 2.104 181 D HA -0.155 4.483 4.640 -0.003 0.000 0.194 181 D C 1.620 177.973 176.300 0.090 0.000 0.994 181 D CA 1.391 55.427 54.000 0.061 0.000 0.830 181 D CB -0.462 40.361 40.800 0.038 0.000 0.959 181 D HN 0.468 nan 8.370 nan 0.000 0.452 182 F N 1.111 121.066 119.950 0.007 0.000 2.102 182 F HA -0.115 4.410 4.527 -0.004 0.000 0.298 182 F C 2.211 177.991 175.800 -0.034 0.000 1.105 182 F CA 1.165 59.158 58.000 -0.010 0.000 1.239 182 F CB -0.204 38.800 39.000 0.006 0.000 0.991 182 F HN -0.110 nan 8.300 nan 0.000 0.474 183 I N -0.032 120.575 120.570 0.062 0.000 2.252 183 I HA -0.272 3.897 4.170 -0.003 0.000 0.245 183 I C 2.521 178.606 176.117 -0.054 0.000 1.102 183 I CA 1.203 62.480 61.300 -0.038 0.000 1.385 183 I CB -0.520 37.525 38.000 0.075 0.000 1.064 183 I HN 0.062 nan 8.210 nan 0.000 0.414 184 R N 0.743 121.289 120.500 0.077 0.000 2.127 184 R HA -0.141 4.197 4.340 -0.003 0.000 0.238 184 R C 1.780 178.038 176.300 -0.069 0.000 1.134 184 R CA 1.340 57.459 56.100 0.032 0.000 0.975 184 R CB -0.433 29.939 30.300 0.120 0.000 0.865 184 R HN 0.531 nan 8.270 nan 0.000 0.447 185 N N 0.351 118.968 118.700 -0.139 0.000 2.494 185 N HA -0.025 4.713 4.740 -0.003 0.000 0.182 185 N C -0.285 175.081 175.510 -0.240 0.000 1.076 185 N CA 0.339 53.279 53.050 -0.183 0.000 0.908 185 N CB 0.212 38.572 38.487 -0.211 0.000 0.967 185 N HN 0.196 nan 8.380 nan 0.000 0.449 186 N N 0.348 118.875 118.700 -0.289 0.000 2.576 186 N HA 0.017 4.755 4.740 -0.003 0.000 0.269 186 N C 0.333 175.778 175.510 -0.109 0.000 1.058 186 N CA 0.070 52.977 53.050 -0.240 0.000 0.860 186 N CB 1.769 39.992 38.487 -0.439 0.000 1.249 186 N HN 0.020 nan 8.380 nan 0.000 0.525 187 S N 0.787 116.470 115.700 -0.028 0.000 2.474 187 S HA -0.365 4.103 4.470 -0.003 0.000 0.267 187 S C 1.485 176.099 174.600 0.023 0.000 1.360 187 S CA 2.340 60.536 58.200 -0.007 0.000 1.530 187 S CB -1.243 61.952 63.200 -0.008 0.000 2.034 187 S HN 0.679 nan 8.310 nan 0.000 0.755 188 S N 0.774 116.503 115.700 0.048 0.000 2.527 188 S HA 0.447 4.915 4.470 -0.003 0.000 0.227 188 S C 0.574 175.254 174.600 0.134 0.000 1.059 188 S CA 0.022 58.278 58.200 0.093 0.000 0.919 188 S CB -0.319 62.961 63.200 0.133 0.000 0.805 188 S HN 0.612 nan 8.310 nan 0.000 0.500 189 I N 3.084 123.744 120.570 0.151 0.000 2.494 189 I HA 0.189 4.357 4.170 -0.003 0.000 0.289 189 I C 0.918 177.137 176.117 0.170 0.000 1.106 189 I CA -0.350 61.080 61.300 0.217 0.000 1.369 189 I CB 0.870 39.013 38.000 0.237 0.000 1.410 189 I HN 0.119 nan 8.210 nan 0.000 0.523 190 K N 5.030 125.548 120.400 0.197 0.000 2.348 190 K HA 0.392 4.710 4.320 -0.003 0.000 0.194 190 K C 0.207 176.987 176.600 0.299 0.000 1.052 190 K CA 0.236 56.646 56.287 0.205 0.000 1.004 190 K CB 0.761 33.370 32.500 0.181 0.000 0.873 190 K HN 0.641 nan 8.250 nan 0.000 0.523 191 A N 0.429 123.438 122.820 0.315 0.000 2.572 191 A HA 0.586 4.904 4.320 -0.003 0.000 0.295 191 A C -2.012 175.832 177.584 0.433 0.000 1.072 191 A CA -0.639 51.626 52.037 0.380 0.000 0.691 191 A CB 1.214 20.435 19.000 0.369 0.000 1.291 191 A HN 0.125 nan 8.150 nan 0.000 0.404 192 Y N 1.680 122.157 120.300 0.295 0.000 2.331 192 Y HA 0.704 5.252 4.550 -0.003 0.000 0.334 192 Y C -1.500 174.612 175.900 0.353 0.000 0.960 192 Y CA -0.985 57.313 58.100 0.330 0.000 1.130 192 Y CB 1.379 39.974 38.460 0.225 0.000 1.164 192 Y HN 0.578 nan 8.280 nan 0.000 0.458 193 L N 6.247 127.339 121.223 -0.217 0.000 2.376 193 L HA 0.517 4.855 4.340 -0.003 0.000 0.275 193 L C -0.385 176.297 176.870 -0.313 0.000 0.987 193 L CA -0.770 54.014 54.840 -0.093 0.000 0.828 193 L CB 2.129 44.189 42.059 0.001 0.000 1.249 193 L HN 0.618 nan 8.230 nan 0.000 0.409 194 T N 4.388 118.847 114.554 -0.160 0.000 2.809 194 T HA 0.592 4.940 4.350 -0.003 0.000 0.284 194 T C -0.496 174.318 174.700 0.189 0.000 0.992 194 T CA -0.453 61.609 62.100 -0.064 0.000 0.957 194 T CB 0.577 69.395 68.868 -0.083 0.000 0.942 194 T HN 0.234 nan 8.240 nan 0.000 0.439 195 I N 6.227 126.865 120.570 0.113 0.000 2.336 195 I HA 0.455 4.623 4.170 -0.003 0.000 0.292 195 I C 0.607 176.783 176.117 0.098 0.000 0.991 195 I CA -0.501 60.889 61.300 0.150 0.000 1.227 195 I CB 0.799 38.852 38.000 0.088 0.000 1.366 195 I HN 0.704 nan 8.210 nan 0.000 0.466 196 H N 3.200 122.383 119.070 0.189 0.000 2.941 196 H HA 0.668 5.222 4.556 -0.003 0.000 0.344 196 H C -0.506 174.979 175.328 0.261 0.000 1.235 196 H CA -0.597 55.593 56.048 0.236 0.000 1.149 196 H CB 2.662 32.550 29.762 0.210 0.000 1.885 196 H HN 0.621 nan 8.280 nan 0.000 0.558 197 S N 0.069 116.046 115.700 0.462 0.000 2.607 197 S HA 0.552 5.020 4.470 -0.003 0.000 0.273 197 S C -1.404 173.418 174.600 0.370 0.000 1.148 197 S CA -0.842 57.589 58.200 0.386 0.000 0.833 197 S CB 1.897 65.349 63.200 0.419 0.000 1.130 197 S HN 0.608 nan 8.310 nan 0.000 0.470 198 Y N -1.358 118.986 120.300 0.073 0.000 2.675 198 Y HA 0.929 5.477 4.550 -0.003 0.000 0.328 198 Y C 0.831 176.684 175.900 -0.078 0.000 1.092 198 Y CA -0.836 57.249 58.100 -0.025 0.000 1.190 198 Y CB 1.180 39.557 38.460 -0.138 0.000 1.350 198 Y HN 0.747 nan 8.280 nan 0.000 0.525 199 S N -1.855 113.857 115.700 0.020 0.000 4.575 199 S HA -0.123 4.345 4.470 -0.003 0.000 0.051 199 S C -0.621 173.835 174.600 -0.240 0.000 0.854 199 S CA 0.064 58.202 58.200 -0.103 0.000 1.004 199 S CB -0.926 62.141 63.200 -0.221 0.000 0.457 199 S HN 0.791 nan 8.310 nan 0.000 0.794 200 Q N 0.318 119.865 119.800 -0.421 0.000 2.455 200 Q HA -0.144 4.194 4.340 -0.003 0.000 0.343 200 Q C -0.677 174.734 176.000 -0.981 0.000 1.458 200 Q CA 1.109 56.217 55.803 -1.158 0.000 0.923 200 Q CB -1.232 27.011 28.738 -0.825 0.000 1.149 200 Q HN 0.631 nan 8.270 nan 0.000 0.357 201 M N 0.921 120.187 119.600 -0.557 0.000 2.531 201 M HA 0.614 5.092 4.480 -0.003 0.000 0.286 201 M C -0.672 175.641 176.300 0.021 0.000 1.232 201 M CA -0.776 54.440 55.300 -0.140 0.000 0.877 201 M CB 2.203 34.703 32.600 -0.167 0.000 1.726 201 M HN 0.168 nan 8.290 nan 0.000 0.463 202 I N 3.429 123.996 120.570 -0.004 0.000 2.389 202 I HA 0.404 4.572 4.170 -0.003 0.000 0.288 202 I C -1.173 174.912 176.117 -0.053 0.000 0.999 202 I CA -0.869 60.291 61.300 -0.233 0.000 1.129 202 I CB 1.323 39.027 38.000 -0.493 0.000 1.288 202 I HN 0.324 nan 8.210 nan 0.000 0.444 203 L N 7.074 128.271 121.223 -0.043 0.000 2.331 203 L HA 0.552 4.890 4.340 -0.003 0.000 0.275 203 L C -0.361 176.588 176.870 0.132 0.000 1.022 203 L CA -0.798 54.004 54.840 -0.064 0.000 0.812 203 L CB 1.071 43.033 42.059 -0.162 0.000 1.257 203 L HN 0.500 nan 8.230 nan 0.000 0.435 204 Y N -0.019 120.287 120.300 0.011 0.000 2.662 204 Y HA 0.815 5.363 4.550 -0.003 0.000 0.335 204 Y C -2.769 172.965 175.900 -0.275 0.000 1.066 204 Y CA -3.364 54.645 58.100 -0.152 0.000 1.116 204 Y CB 0.083 38.417 38.460 -0.210 0.000 1.308 204 Y HN 0.358 nan 8.280 nan 0.000 0.502 205 P HA 0.096 nan 4.420 nan 0.000 0.270 205 P C -1.466 175.556 177.300 -0.464 0.000 1.223 205 P CA 0.445 63.207 63.100 -0.564 0.000 0.785 205 P CB 0.274 31.236 31.700 -1.230 0.000 0.923 206 Y N -0.507 119.627 120.300 -0.277 0.000 2.528 206 Y HA 0.324 4.872 4.550 -0.003 0.000 0.335 206 Y C 1.611 177.325 175.900 -0.310 0.000 1.093 206 Y CA 0.138 58.035 58.100 -0.338 0.000 1.134 206 Y CB 1.681 39.816 38.460 -0.542 0.000 1.253 206 Y HN 0.239 nan 8.280 nan 0.000 0.478 207 S N -0.178 115.492 115.700 -0.051 0.000 2.514 207 S HA -0.068 4.400 4.470 -0.003 0.000 0.223 207 S C 1.342 175.907 174.600 -0.059 0.000 1.046 207 S CA 0.063 58.214 58.200 -0.081 0.000 0.914 207 S CB -0.086 63.104 63.200 -0.017 0.000 0.807 207 S HN 0.785 nan 8.310 nan 0.000 0.497 208 Y N 1.848 122.150 120.300 0.004 0.000 2.516 208 Y HA 0.464 5.012 4.550 -0.003 0.000 0.291 208 Y C 0.350 176.182 175.900 -0.112 0.000 1.131 208 Y CA -0.011 58.068 58.100 -0.035 0.000 1.281 208 Y CB -0.273 38.204 38.460 0.029 0.000 1.013 208 Y HN 0.101 nan 8.280 nan 0.000 0.554 209 D N -2.248 117.894 120.400 -0.430 0.000 2.570 209 D HA 0.236 4.874 4.640 -0.003 0.000 0.244 209 D C -0.563 175.531 176.300 -0.344 0.000 1.178 209 D CA -0.875 52.921 54.000 -0.339 0.000 0.881 209 D CB 0.753 41.344 40.800 -0.348 0.000 1.453 209 D HN -0.040 nan 8.370 nan 0.000 0.447 210 Y N 0.240 120.480 120.300 -0.099 0.000 2.511 210 Y HA 0.091 4.639 4.550 -0.003 0.000 0.279 210 Y C 0.894 176.760 175.900 -0.055 0.000 1.157 210 Y CA -0.036 58.025 58.100 -0.065 0.000 1.300 210 Y CB 0.144 38.579 38.460 -0.042 0.000 1.052 210 Y HN 0.197 nan 8.280 nan 0.000 0.529 211 K N 1.110 121.526 120.400 0.026 0.000 2.380 211 K HA 0.154 4.472 4.320 -0.003 0.000 0.267 211 K C -0.679 175.988 176.600 0.112 0.000 0.990 211 K CA -0.026 56.274 56.287 0.021 0.000 0.946 211 K CB 0.661 33.110 32.500 -0.085 0.000 0.937 211 K HN 0.138 nan 8.250 nan 0.000 0.491 212 L N 2.728 124.029 121.223 0.129 0.000 2.343 212 L HA 0.410 4.748 4.340 -0.003 0.000 0.275 212 L C -1.870 175.107 176.870 0.179 0.000 1.056 212 L CA -2.690 52.237 54.840 0.144 0.000 0.804 212 L CB 1.343 43.459 42.059 0.096 0.000 1.203 212 L HN 0.698 nan 8.230 nan 0.000 0.440 213 P HA -0.025 nan 4.420 nan 0.000 0.272 213 P C 0.247 177.579 177.300 0.054 0.000 1.223 213 P CA -0.196 62.866 63.100 -0.064 0.000 0.784 213 P CB 0.825 32.133 31.700 -0.653 0.000 0.923 214 E N 3.435 123.725 120.200 0.151 0.000 2.097 214 E HA -0.234 4.114 4.350 -0.003 0.000 0.196 214 E C 0.538 177.169 176.600 0.052 0.000 1.000 214 E CA 1.857 58.319 56.400 0.104 0.000 0.804 214 E CB -0.436 29.330 29.700 0.110 0.000 0.740 214 E HN 0.708 nan 8.360 nan 0.000 0.454 215 N N -0.010 118.710 118.700 0.034 0.000 2.451 215 N HA 0.025 4.763 4.740 -0.003 0.000 0.264 215 N C 0.798 176.249 175.510 -0.099 0.000 1.167 215 N CA 0.273 53.309 53.050 -0.023 0.000 0.898 215 N CB -0.273 38.189 38.487 -0.043 0.000 1.176 215 N HN 0.150 nan 8.380 nan 0.000 0.507 216 N N 0.721 119.373 118.700 -0.080 0.000 2.244 216 N HA -0.169 4.569 4.740 -0.003 0.000 0.183 216 N C 1.773 177.220 175.510 -0.105 0.000 1.016 216 N CA 1.029 54.011 53.050 -0.113 0.000 0.866 216 N CB -0.050 38.465 38.487 0.047 0.000 0.980 216 N HN 0.307 nan 8.380 nan 0.000 0.430 217 A N 0.659 123.458 122.820 -0.034 0.000 1.902 217 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 217 A C 2.210 179.769 177.584 -0.042 0.000 1.181 217 A CA 1.545 53.577 52.037 -0.009 0.000 0.623 217 A CB -0.849 18.162 19.000 0.019 0.000 0.818 217 A HN 0.577 nan 8.150 nan 0.000 0.443 218 E N -0.095 120.075 120.200 -0.051 0.000 2.047 218 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 218 E C 1.951 178.478 176.600 -0.123 0.000 0.987 218 E CA 1.020 57.400 56.400 -0.034 0.000 0.799 218 E CB -0.204 29.520 29.700 0.040 0.000 0.752 218 E HN 0.621 nan 8.360 nan 0.000 0.449 219 L N 1.226 122.299 121.223 -0.250 0.000 2.083 219 L HA -0.192 4.146 4.340 -0.003 0.000 0.209 219 L C 2.713 179.319 176.870 -0.441 0.000 1.083 219 L CA 1.070 55.662 54.840 -0.413 0.000 0.752 219 L CB -0.688 40.793 42.059 -0.963 0.000 0.899 219 L HN 0.306 nan 8.230 nan 0.000 0.433 220 N N 0.367 118.840 118.700 -0.379 0.000 2.084 220 N HA -0.198 4.540 4.740 -0.003 0.000 0.190 220 N C 1.577 177.035 175.510 -0.087 0.000 1.030 220 N CA 1.362 54.407 53.050 -0.007 0.000 0.849 220 N CB 0.001 38.590 38.487 0.171 0.000 1.012 220 N HN 0.357 nan 8.380 nan 0.000 0.423 221 N N 1.297 119.934 118.700 -0.105 0.000 2.166 221 N HA -0.142 4.596 4.740 -0.003 0.000 0.186 221 N C 1.767 177.134 175.510 -0.239 0.000 1.019 221 N CA 0.470 53.442 53.050 -0.130 0.000 0.856 221 N CB -0.500 37.951 38.487 -0.059 0.000 0.993 221 N HN 0.268 nan 8.380 nan 0.000 0.426 222 L N 1.213 122.269 121.223 -0.278 0.000 2.027 222 L HA 0.024 4.362 4.340 -0.003 0.000 0.206 222 L C 2.113 178.734 176.870 -0.415 0.000 1.074 222 L CA 1.537 56.159 54.840 -0.363 0.000 0.745 222 L CB -1.067 40.768 42.059 -0.374 0.000 0.898 222 L HN 0.106 nan 8.230 nan 0.000 0.433 223 A N -0.347 122.224 122.820 -0.416 0.000 1.902 223 A HA -0.281 4.038 4.320 -0.003 0.000 0.217 223 A C 2.441 179.510 177.584 -0.857 0.000 1.181 223 A CA 2.016 53.706 52.037 -0.579 0.000 0.623 223 A CB -0.666 18.169 19.000 -0.276 0.000 0.818 223 A HN 0.543 nan 8.150 nan 0.000 0.443 224 K N -0.179 119.602 120.400 -1.031 0.000 2.032 224 K HA -0.111 4.207 4.320 -0.003 0.000 0.209 224 K C 2.069 178.326 176.600 -0.572 0.000 1.048 224 K CA 1.542 57.224 56.287 -1.007 0.000 0.927 224 K CB -0.390 31.791 32.500 -0.532 0.000 0.712 224 K HN 0.331 nan 8.250 nan 0.000 0.441 225 A N 0.755 123.257 122.820 -0.529 0.000 1.930 225 A HA -0.026 4.292 4.320 -0.003 0.000 0.217 225 A C 2.321 179.395 177.584 -0.851 0.000 1.175 225 A CA 1.683 53.340 52.037 -0.632 0.000 0.627 225 A CB -0.774 17.830 19.000 -0.660 0.000 0.815 225 A HN 0.511 nan 8.150 nan 0.000 0.443 226 A N -0.020 122.345 122.820 -0.758 0.000 1.930 226 A HA 0.032 4.350 4.320 -0.003 0.000 0.217 226 A C 2.304 179.631 177.584 -0.429 0.000 1.175 226 A CA 2.001 53.693 52.037 -0.576 0.000 0.627 226 A CB -1.106 17.647 19.000 -0.412 0.000 0.815 226 A HN 1.111 nan 8.150 nan 0.000 0.443 227 V N -0.478 119.188 119.914 -0.415 0.000 2.453 227 V HA -0.216 3.902 4.120 -0.003 0.000 0.247 227 V C 2.168 178.134 176.094 -0.215 0.000 1.048 227 V CA 2.126 64.248 62.300 -0.297 0.000 1.049 227 V CB -1.041 30.707 31.823 -0.124 0.000 0.672 227 V HN 0.727 nan 8.190 nan 0.000 0.457 228 K N 0.663 120.928 120.400 -0.225 0.000 2.148 228 K HA -0.159 4.159 4.320 -0.003 0.000 0.204 228 K C 1.983 178.487 176.600 -0.160 0.000 1.050 228 K CA 1.762 57.957 56.287 -0.154 0.000 0.942 228 K CB -0.353 32.060 32.500 -0.146 0.000 0.724 228 K HN 0.469 nan 8.250 nan 0.000 0.446 229 E N 1.613 121.674 120.200 -0.232 0.000 2.047 229 E HA -0.120 4.228 4.350 -0.003 0.000 0.191 229 E C 1.918 178.443 176.600 -0.126 0.000 0.987 229 E CA 0.971 57.272 56.400 -0.165 0.000 0.799 229 E CB -0.273 29.314 29.700 -0.189 0.000 0.752 229 E HN 0.371 nan 8.360 nan 0.000 0.449 230 L N -0.245 120.876 121.223 -0.171 0.000 2.079 230 L HA -0.190 4.148 4.340 -0.003 0.000 0.210 230 L C 2.100 178.907 176.870 -0.104 0.000 1.081 230 L CA 1.773 56.514 54.840 -0.165 0.000 0.752 230 L CB -0.315 41.544 42.059 -0.332 0.000 0.896 230 L HN 0.240 nan 8.230 nan 0.000 0.433 231 A N -0.950 121.819 122.820 -0.085 0.000 2.119 231 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 231 A C 2.261 179.822 177.584 -0.038 0.000 1.153 231 A CA 1.516 53.538 52.037 -0.026 0.000 0.692 231 A CB -0.979 18.017 19.000 -0.006 0.000 0.799 231 A HN 0.641 nan 8.150 nan 0.000 0.458 232 T N -2.306 112.207 114.554 -0.069 0.000 2.881 232 T HA -0.113 4.235 4.350 -0.003 0.000 0.270 232 T C 1.633 176.257 174.700 -0.127 0.000 1.068 232 T CA 1.500 63.556 62.100 -0.074 0.000 1.131 232 T CB -0.290 68.539 68.868 -0.066 0.000 0.871 232 T HN 0.135 nan 8.240 nan 0.000 0.479 233 L N -0.623 120.471 121.223 -0.215 0.000 2.049 233 L HA 0.253 4.591 4.340 -0.003 0.000 0.203 233 L C 1.254 177.759 176.870 -0.609 0.000 1.074 233 L CA 1.482 56.017 54.840 -0.508 0.000 0.749 233 L CB -0.237 41.399 42.059 -0.706 0.000 0.907 233 L HN 0.333 nan 8.230 nan 0.000 0.439 234 Y N -1.767 118.546 120.300 0.022 0.000 2.728 234 Y HA 0.474 5.023 4.550 -0.003 0.000 0.256 234 Y C 1.432 177.350 175.900 0.030 0.000 1.112 234 Y CA -0.186 57.930 58.100 0.026 0.000 1.240 234 Y CB 0.165 38.642 38.460 0.028 0.000 1.337 234 Y HN 0.093 nan 8.280 nan 0.000 0.559 235 G N 0.556 109.427 108.800 0.118 0.000 2.162 235 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.260 235 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.260 235 G C 0.229 175.194 174.900 0.109 0.000 0.976 235 G CA 0.447 45.602 45.100 0.091 0.000 0.655 235 G HN 0.247 nan 8.290 nan 0.000 0.533 236 T N 2.286 116.930 114.554 0.150 0.000 2.867 236 T HA 0.384 4.732 4.350 -0.003 0.000 0.297 236 T C 0.437 175.257 174.700 0.200 0.000 0.989 236 T CA 0.302 62.510 62.100 0.181 0.000 1.159 236 T CB 1.003 70.019 68.868 0.246 0.000 0.928 236 T HN 0.177 nan 8.240 nan 0.000 0.538 237 K N 3.512 124.020 120.400 0.179 0.000 2.234 237 K HA 0.296 4.614 4.320 -0.003 0.000 0.277 237 K C -0.965 175.774 176.600 0.231 0.000 1.038 237 K CA -0.418 55.970 56.287 0.169 0.000 0.888 237 K CB 1.081 33.631 32.500 0.083 0.000 1.091 237 K HN 0.530 nan 8.250 nan 0.000 0.467 238 Y N 0.624 120.934 120.300 0.017 0.000 2.387 238 Y HA 0.168 4.716 4.550 -0.003 0.000 0.336 238 Y C 1.104 177.025 175.900 0.035 0.000 1.067 238 Y CA -0.569 57.539 58.100 0.012 0.000 1.114 238 Y CB 1.561 40.018 38.460 -0.005 0.000 1.208 238 Y HN 0.548 nan 8.280 nan 0.000 0.458 239 T N 0.400 115.004 114.554 0.083 0.000 2.912 239 T HA 0.745 5.093 4.350 -0.003 0.000 0.280 239 T C -1.154 173.583 174.700 0.062 0.000 0.989 239 T CA -0.558 61.533 62.100 -0.015 0.000 0.995 239 T CB 1.453 70.241 68.868 -0.134 0.000 1.077 239 T HN 0.566 nan 8.240 nan 0.000 0.531 240 Y N -2.723 117.545 120.300 -0.054 0.000 2.624 240 Y HA 0.767 5.315 4.550 -0.003 0.000 0.334 240 Y C -0.341 175.508 175.900 -0.086 0.000 1.155 240 Y CA -0.865 57.197 58.100 -0.065 0.000 1.046 240 Y CB 1.036 39.481 38.460 -0.025 0.000 1.316 240 Y HN 1.233 nan 8.280 nan 0.000 0.457 241 G N 0.312 109.093 108.800 -0.032 0.000 2.341 241 G HA2 0.390 4.348 3.960 -0.003 0.000 0.293 241 G HA3 0.390 4.348 3.960 -0.003 0.000 0.293 241 G C -3.591 170.760 174.900 -0.915 0.000 1.298 241 G CA -1.051 43.854 45.100 -0.326 0.000 0.868 241 G HN 0.523 nan 8.290 nan 0.000 0.540 242 P HA 0.211 nan 4.420 nan 0.000 0.271 242 P C 1.263 178.297 177.300 -0.443 0.000 1.216 242 P CA 0.768 63.375 63.100 -0.822 0.000 0.776 242 P CB 1.070 32.522 31.700 -0.414 0.000 0.881 243 G N 3.004 111.585 108.800 -0.365 0.000 2.476 243 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.218 243 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.218 243 G C 1.620 176.374 174.900 -0.244 0.000 1.164 243 G CA 1.082 46.010 45.100 -0.287 0.000 0.768 243 G HN 0.584 nan 8.290 nan 0.000 0.560 244 A N 0.528 123.218 122.820 -0.216 0.000 1.883 244 A HA -0.077 4.242 4.320 -0.003 0.000 0.217 244 A C 2.623 180.173 177.584 -0.057 0.000 1.186 244 A CA 3.063 54.956 52.037 -0.240 0.000 0.624 244 A CB -1.010 17.686 19.000 -0.507 0.000 0.822 244 A HN 0.623 nan 8.150 nan 0.000 0.444 245 T N -4.871 109.691 114.554 0.013 0.000 3.057 245 T HA 0.043 4.391 4.350 -0.003 0.000 0.254 245 T C 1.561 176.232 174.700 -0.048 0.000 1.094 245 T CA 1.415 63.561 62.100 0.076 0.000 1.088 245 T CB -0.180 68.734 68.868 0.077 0.000 0.934 245 T HN 0.278 nan 8.240 nan 0.000 0.497 246 T N 0.959 115.431 114.554 -0.137 0.000 3.009 246 T HA 0.315 4.663 4.350 -0.003 0.000 0.258 246 T C 1.395 175.977 174.700 -0.197 0.000 1.063 246 T CA 0.668 62.660 62.100 -0.181 0.000 1.139 246 T CB 0.024 68.747 68.868 -0.242 0.000 0.890 246 T HN 0.321 nan 8.240 nan 0.000 0.471 247 I N -0.811 119.605 120.570 -0.257 0.000 3.669 247 I HA 0.321 4.489 4.170 -0.003 0.000 0.255 247 I C -1.460 174.506 176.117 -0.252 0.000 1.144 247 I CA -0.016 61.069 61.300 -0.358 0.000 1.447 247 I CB 1.017 38.628 38.000 -0.649 0.000 1.622 247 I HN 0.259 nan 8.210 nan 0.000 0.435 248 Y N -0.867 119.385 120.300 -0.080 0.000 2.687 248 Y HA 0.637 5.185 4.550 -0.003 0.000 0.338 248 Y C -3.123 172.715 175.900 -0.104 0.000 1.189 248 Y CA -2.973 55.088 58.100 -0.065 0.000 1.097 248 Y CB -0.619 37.807 38.460 -0.055 0.000 1.342 248 Y HN -0.111 nan 8.280 nan 0.000 0.461 249 P HA 0.532 nan 4.420 nan 0.000 0.276 249 P C -0.913 176.438 177.300 0.085 0.000 1.230 249 P CA 0.249 63.319 63.100 -0.051 0.000 0.776 249 P CB 1.435 33.011 31.700 -0.207 0.000 0.888 250 A N 1.912 124.776 122.820 0.073 0.000 2.530 250 A HA 0.623 4.941 4.320 -0.003 0.000 0.297 250 A C -0.738 176.919 177.584 0.123 0.000 1.059 250 A CA -0.540 51.559 52.037 0.104 0.000 0.782 250 A CB 0.887 20.008 19.000 0.202 0.000 1.301 250 A HN 0.576 nan 8.150 nan 0.000 0.394 251 A N 0.734 123.611 122.820 0.094 0.000 2.264 251 A HA 0.801 5.119 4.320 -0.003 0.000 0.304 251 A C 1.408 179.077 177.584 0.141 0.000 1.100 251 A CA 0.312 52.428 52.037 0.132 0.000 0.839 251 A CB 0.212 19.230 19.000 0.030 0.000 1.121 251 A HN 2.868 nan 8.150 nan 0.000 0.496 252 G N -0.760 108.157 108.800 0.193 0.000 2.143 252 G HA2 0.057 4.016 3.960 -0.003 0.000 0.248 252 G HA3 0.057 4.016 3.960 -0.003 0.000 0.248 252 G C 0.714 175.832 174.900 0.364 0.000 0.991 252 G CA 0.607 45.889 45.100 0.305 0.000 0.689 252 G HN 1.808 nan 8.290 nan 0.000 0.522 253 G N -0.275 108.690 108.800 0.274 0.000 2.448 253 G HA2 0.602 4.560 3.960 -0.003 0.000 0.285 253 G HA3 0.602 4.560 3.960 -0.003 0.000 0.285 253 G C 1.166 176.081 174.900 0.024 0.000 1.176 253 G CA 0.842 46.043 45.100 0.168 0.000 0.852 253 G HN 1.224 nan 8.290 nan 0.000 0.530 254 S N 0.402 115.906 115.700 -0.328 0.000 2.428 254 S HA -0.145 4.323 4.470 -0.003 0.000 0.230 254 S C 1.712 176.202 174.600 -0.183 0.000 1.014 254 S CA 1.572 59.361 58.200 -0.685 0.000 0.957 254 S CB -0.171 62.480 63.200 -0.915 0.000 0.784 254 S HN 0.670 nan 8.310 nan 0.000 0.499 255 D N 1.995 122.420 120.400 0.042 0.000 2.117 255 D HA -0.146 4.492 4.640 -0.003 0.000 0.198 255 D C 1.218 177.590 176.300 0.120 0.000 0.982 255 D CA 1.393 55.500 54.000 0.179 0.000 0.828 255 D CB -0.873 40.023 40.800 0.160 0.000 0.967 255 D HN 0.282 nan 8.370 nan 0.000 0.464 256 D N -0.323 120.178 120.400 0.169 0.000 2.117 256 D HA -0.101 4.537 4.640 -0.003 0.000 0.198 256 D C 1.695 178.212 176.300 0.363 0.000 0.982 256 D CA 0.674 54.863 54.000 0.316 0.000 0.828 256 D CB -0.686 40.456 40.800 0.569 0.000 0.967 256 D HN 0.385 nan 8.370 nan 0.000 0.464 257 W N 2.021 123.389 121.300 0.113 0.000 2.358 257 W HA -0.115 4.543 4.660 -0.003 0.000 0.303 257 W C 2.328 178.841 176.519 -0.009 0.000 1.208 257 W CA 2.304 59.694 57.345 0.075 0.000 1.274 257 W CB -0.346 29.155 29.460 0.069 0.000 1.138 257 W HN -0.047 nan 8.180 nan 0.000 0.515 258 A N -0.694 122.007 122.820 -0.198 0.000 1.933 258 A HA -0.247 4.071 4.320 -0.003 0.000 0.218 258 A C 1.879 179.268 177.584 -0.325 0.000 1.175 258 A CA 1.694 53.439 52.037 -0.486 0.000 0.628 258 A CB -1.597 17.068 19.000 -0.558 0.000 0.814 258 A HN 0.579 nan 8.150 nan 0.000 0.444 259 Y N 1.017 121.182 120.300 -0.225 0.000 2.145 259 Y HA -0.202 4.346 4.550 -0.003 0.000 0.286 259 Y C 1.514 177.309 175.900 -0.174 0.000 1.145 259 Y CA 2.110 60.095 58.100 -0.191 0.000 1.148 259 Y CB -0.111 38.226 38.460 -0.206 0.000 0.981 259 Y HN 0.321 nan 8.280 nan 0.000 0.507 260 D N -0.430 119.932 120.400 -0.063 0.000 2.371 260 D HA -0.111 4.527 4.640 -0.003 0.000 0.221 260 D C 1.713 177.828 176.300 -0.308 0.000 0.986 260 D CA 0.602 54.546 54.000 -0.093 0.000 0.899 260 D CB -0.063 40.808 40.800 0.118 0.000 0.902 260 D HN 0.471 nan 8.370 nan 0.000 0.530 261 Q N -0.666 118.829 119.800 -0.507 0.000 2.378 261 Q HA 0.101 4.439 4.340 -0.003 0.000 0.205 261 Q C 1.373 177.152 176.000 -0.367 0.000 0.954 261 Q CA 0.846 56.340 55.803 -0.516 0.000 0.901 261 Q CB 0.780 29.054 28.738 -0.775 0.000 0.981 261 Q HN 0.374 nan 8.270 nan 0.000 0.483 262 G N 0.606 109.167 108.800 -0.399 0.000 2.205 262 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.180 262 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.180 262 G C 0.086 174.785 174.900 -0.335 0.000 1.004 262 G CA -0.397 44.486 45.100 -0.362 0.000 0.670 262 G HN 0.260 nan 8.290 nan 0.000 0.496 263 I N 1.743 122.125 120.570 -0.312 0.000 2.347 263 I HA 0.216 4.384 4.170 -0.003 0.000 0.294 263 I C 1.465 177.450 176.117 -0.220 0.000 1.090 263 I CA -0.482 60.716 61.300 -0.171 0.000 1.314 263 I CB 1.058 39.027 38.000 -0.052 0.000 1.423 263 I HN -0.145 nan 8.210 nan 0.000 0.503 264 K N 4.757 124.985 120.400 -0.287 0.000 2.366 264 K HA 0.021 4.339 4.320 -0.003 0.000 0.198 264 K C -0.378 175.962 176.600 -0.433 0.000 1.044 264 K CA 0.801 56.830 56.287 -0.430 0.000 0.973 264 K CB 0.009 32.158 32.500 -0.585 0.000 0.767 264 K HN 0.413 nan 8.250 nan 0.000 0.475 265 Y N 0.021 120.340 120.300 0.031 0.000 2.587 265 Y HA 0.284 4.832 4.550 -0.003 0.000 0.328 265 Y C -0.062 175.783 175.900 -0.091 0.000 0.980 265 Y CA -0.746 57.316 58.100 -0.063 0.000 1.272 265 Y CB 1.490 40.026 38.460 0.125 0.000 1.094 265 Y HN -0.286 nan 8.280 nan 0.000 0.503 266 S N 4.440 119.984 115.700 -0.261 0.000 2.647 266 S HA 0.785 5.253 4.470 -0.003 0.000 0.300 266 S C -1.497 172.910 174.600 -0.322 0.000 1.129 266 S CA -0.412 57.762 58.200 -0.044 0.000 1.029 266 S CB 0.147 63.423 63.200 0.127 0.000 1.007 266 S HN 0.336 nan 8.310 nan 0.000 0.484 267 F N 1.890 122.003 119.950 0.272 0.000 2.556 267 F HA 0.436 4.961 4.527 -0.003 0.000 0.314 267 F C 0.465 176.391 175.800 0.209 0.000 1.106 267 F CA -0.612 57.515 58.000 0.211 0.000 0.911 267 F CB 2.357 41.513 39.000 0.260 0.000 1.190 267 F HN 0.290 nan 8.300 nan 0.000 0.448 268 T N 3.735 118.466 114.554 0.295 0.000 2.744 268 T HA 0.456 4.805 4.350 -0.003 0.000 0.291 268 T C -0.785 174.029 174.700 0.189 0.000 0.957 268 T CA -0.226 62.001 62.100 0.212 0.000 1.002 268 T CB 0.064 68.929 68.868 -0.005 0.000 0.919 268 T HN 0.136 nan 8.240 nan 0.000 0.468 269 F N 2.679 122.703 119.950 0.124 0.000 2.410 269 F HA 0.354 4.879 4.527 -0.003 0.000 0.349 269 F C 0.935 176.818 175.800 0.138 0.000 1.117 269 F CA -0.917 57.154 58.000 0.118 0.000 1.104 269 F CB 1.119 40.151 39.000 0.053 0.000 1.122 269 F HN 0.342 nan 8.300 nan 0.000 0.483 270 E N 5.320 125.644 120.200 0.207 0.000 2.114 270 E HA 0.342 4.690 4.350 -0.003 0.000 0.266 270 E C -0.187 176.481 176.600 0.114 0.000 0.896 270 E CA -0.262 56.219 56.400 0.135 0.000 0.750 270 E CB 1.629 31.309 29.700 -0.034 0.000 1.121 270 E HN 0.540 nan 8.360 nan 0.000 0.413 271 L N 1.517 122.863 121.223 0.204 0.000 2.600 271 L HA 0.412 4.750 4.340 -0.003 0.000 0.221 271 L C 1.281 178.225 176.870 0.123 0.000 1.197 271 L CA -0.868 54.103 54.840 0.219 0.000 0.838 271 L CB 0.234 42.426 42.059 0.222 0.000 1.474 271 L HN 0.252 nan 8.230 nan 0.000 0.514 272 R N 0.430 121.017 120.500 0.144 0.000 2.811 272 R HA -0.006 4.332 4.340 -0.003 0.000 0.265 272 R C -0.683 175.693 176.300 0.126 0.000 1.026 272 R CA -0.146 56.015 56.100 0.101 0.000 1.142 272 R CB 0.148 30.511 30.300 0.104 0.000 1.027 272 R HN 0.630 nan 8.270 nan 0.000 0.465 273 D N 0.555 120.980 120.400 0.042 0.000 2.489 273 D HA 0.119 4.757 4.640 -0.003 0.000 0.232 273 D C 0.131 176.443 176.300 0.019 0.000 1.230 273 D CA -0.282 53.721 54.000 0.006 0.000 1.101 273 D CB 0.339 41.135 40.800 -0.006 0.000 1.198 273 D HN 0.232 nan 8.370 nan 0.000 0.611 274 K N -1.305 119.075 120.400 -0.034 0.000 2.414 274 K HA 0.414 4.732 4.320 -0.003 0.000 0.204 274 K C 0.273 176.857 176.600 -0.027 0.000 1.026 274 K CA 0.280 56.581 56.287 0.024 0.000 1.108 274 K CB 1.486 33.976 32.500 -0.018 0.000 0.855 274 K HN 0.664 nan 8.250 nan 0.000 0.517 275 G N 1.490 110.116 108.800 -0.289 0.000 2.551 275 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.186 275 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.186 275 G C 0.897 175.574 174.900 -0.372 0.000 1.002 275 G CA 0.036 44.902 45.100 -0.391 0.000 0.723 275 G HN 0.233 nan 8.290 nan 0.000 0.481 276 R N -0.369 119.937 120.500 -0.322 0.000 2.083 276 R HA -0.021 4.317 4.340 -0.003 0.000 0.237 276 R C 1.926 177.872 176.300 -0.591 0.000 1.137 276 R CA 2.283 58.126 56.100 -0.429 0.000 0.951 276 R CB -0.234 29.796 30.300 -0.450 0.000 0.851 276 R HN 0.523 nan 8.270 nan 0.000 0.434 277 Y N -1.187 118.959 120.300 -0.255 0.000 2.483 277 Y HA 0.274 4.822 4.550 -0.003 0.000 0.258 277 Y C 1.546 177.218 175.900 -0.380 0.000 1.083 277 Y CA 0.159 58.117 58.100 -0.237 0.000 1.283 277 Y CB 0.791 39.159 38.460 -0.153 0.000 1.178 277 Y HN 0.432 nan 8.280 nan 0.000 0.515 278 G N 1.251 109.693 108.800 -0.598 0.000 2.591 278 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.298 278 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.298 278 G C 0.633 175.150 174.900 -0.639 0.000 1.195 278 G CA 0.806 45.114 45.100 -1.319 0.000 0.989 278 G HN 0.209 nan 8.290 nan 0.000 0.551 279 F N 0.701 120.607 119.950 -0.073 0.000 2.407 279 F HA 0.265 4.790 4.527 -0.003 0.000 0.299 279 F C 2.068 177.798 175.800 -0.117 0.000 1.097 279 F CA 0.683 58.706 58.000 0.037 0.000 1.422 279 F CB 0.058 39.083 39.000 0.042 0.000 1.067 279 F HN 0.136 nan 8.300 nan 0.000 0.539 280 I N 2.002 122.579 120.570 0.011 0.000 2.664 280 I HA 0.105 4.273 4.170 -0.003 0.000 0.291 280 I C -0.064 176.040 176.117 -0.022 0.000 1.120 280 I CA -0.585 60.663 61.300 -0.087 0.000 1.503 280 I CB -1.344 36.611 38.000 -0.077 0.000 1.506 280 I HN -0.071 nan 8.210 nan 0.000 0.621 281 L N 5.475 126.712 121.223 0.022 0.000 2.455 281 L HA 0.318 4.656 4.340 -0.003 0.000 0.272 281 L C -2.067 174.833 176.870 0.050 0.000 1.174 281 L CA -0.891 53.969 54.840 0.034 0.000 0.869 281 L CB 0.133 42.281 42.059 0.148 0.000 1.130 281 L HN 0.100 nan 8.230 nan 0.000 0.474 282 P HA 0.043 nan 4.420 nan 0.000 0.266 282 P C 0.071 177.370 177.300 -0.002 0.000 1.195 282 P CA -0.014 62.995 63.100 -0.152 0.000 0.768 282 P CB 0.471 31.937 31.700 -0.389 0.000 0.838 283 E N 0.983 121.191 120.200 0.013 0.000 2.209 283 E HA -0.178 4.170 4.350 -0.003 0.000 0.196 283 E C 1.653 178.179 176.600 -0.123 0.000 0.993 283 E CA 1.579 57.887 56.400 -0.153 0.000 0.819 283 E CB -0.208 29.406 29.700 -0.143 0.000 0.745 283 E HN 0.542 nan 8.360 nan 0.000 0.477 284 S N 0.449 116.094 115.700 -0.093 0.000 2.469 284 S HA -0.164 4.304 4.470 -0.003 0.000 0.238 284 S C 1.695 176.238 174.600 -0.096 0.000 0.998 284 S CA 0.816 58.966 58.200 -0.084 0.000 0.957 284 S CB -0.012 63.139 63.200 -0.082 0.000 0.764 284 S HN 0.253 nan 8.310 nan 0.000 0.514 285 Q N -0.156 119.584 119.800 -0.100 0.000 2.356 285 Q HA 0.357 4.695 4.340 -0.003 0.000 0.205 285 Q C 1.644 177.590 176.000 -0.089 0.000 0.901 285 Q CA -0.059 55.686 55.803 -0.096 0.000 0.938 285 Q CB -0.058 28.635 28.738 -0.074 0.000 1.081 285 Q HN 0.594 nan 8.270 nan 0.000 0.517 286 I N 1.197 121.711 120.570 -0.094 0.000 2.127 286 I HA -0.355 3.813 4.170 -0.003 0.000 0.241 286 I C 2.744 178.702 176.117 -0.266 0.000 1.075 286 I CA 1.410 62.644 61.300 -0.110 0.000 1.334 286 I CB -0.338 37.585 38.000 -0.129 0.000 1.040 286 I HN 0.321 nan 8.210 nan 0.000 0.405 287 Q N 1.615 121.265 119.800 -0.250 0.000 2.030 287 Q HA -0.250 4.088 4.340 -0.003 0.000 0.204 287 Q C 2.259 178.035 176.000 -0.373 0.000 0.986 287 Q CA 2.452 58.003 55.803 -0.420 0.000 0.843 287 Q CB -0.200 28.540 28.738 0.004 0.000 0.904 287 Q HN 0.523 nan 8.270 nan 0.000 0.420 288 A N 0.203 122.890 122.820 -0.220 0.000 1.930 288 A HA -0.123 4.195 4.320 -0.003 0.000 0.217 288 A C 2.306 179.857 177.584 -0.054 0.000 1.175 288 A CA 1.915 53.829 52.037 -0.205 0.000 0.627 288 A CB -0.890 17.770 19.000 -0.567 0.000 0.815 288 A HN 0.538 nan 8.150 nan 0.000 0.443 289 T N -0.803 113.690 114.554 -0.102 0.000 2.708 289 T HA -0.180 4.168 4.350 -0.003 0.000 0.266 289 T C 1.914 176.585 174.700 -0.049 0.000 1.037 289 T CA 1.656 63.748 62.100 -0.014 0.000 1.146 289 T CB -0.618 68.264 68.868 0.023 0.000 0.865 289 T HN 0.567 nan 8.240 nan 0.000 0.435 290 C N 0.919 120.077 119.300 -0.237 0.000 2.440 290 C HA 0.018 4.476 4.460 -0.003 0.000 0.278 290 C C 2.780 177.648 174.990 -0.204 0.000 1.295 290 C CA 0.352 59.203 59.018 -0.278 0.000 1.738 290 C CB -0.907 26.177 27.740 -1.094 0.000 1.987 290 C HN 0.611 nan 8.230 nan 0.000 0.492 291 E N 1.300 121.356 120.200 -0.240 0.000 2.058 291 E HA -0.223 4.125 4.350 -0.003 0.000 0.194 291 E C 2.248 178.920 176.600 0.120 0.000 0.997 291 E CA 1.891 58.334 56.400 0.072 0.000 0.801 291 E CB -0.170 29.648 29.700 0.197 0.000 0.746 291 E HN 0.820 nan 8.360 nan 0.000 0.450 292 E N -1.017 119.258 120.200 0.124 0.000 2.152 292 E HA -0.135 4.213 4.350 -0.003 0.000 0.192 292 E C 1.856 178.464 176.600 0.014 0.000 0.983 292 E CA 1.523 57.962 56.400 0.066 0.000 0.818 292 E CB -0.285 29.492 29.700 0.130 0.000 0.758 292 E HN 0.092 nan 8.360 nan 0.000 0.467 293 T N 1.287 115.842 114.554 0.001 0.000 2.821 293 T HA -0.086 4.262 4.350 -0.003 0.000 0.267 293 T C 1.829 176.546 174.700 0.029 0.000 1.046 293 T CA 1.333 63.361 62.100 -0.120 0.000 1.139 293 T CB -0.091 68.508 68.868 -0.447 0.000 0.871 293 T HN 0.128 nan 8.240 nan 0.000 0.454 294 M N 0.933 120.700 119.600 0.279 0.000 2.144 294 M HA -0.026 4.452 4.480 -0.003 0.000 0.260 294 M C 2.226 178.667 176.300 0.236 0.000 1.067 294 M CA 1.353 56.882 55.300 0.382 0.000 1.095 294 M CB -1.297 31.532 32.600 0.380 0.000 1.365 294 M HN 0.294 nan 8.290 nan 0.000 0.406 295 L N -0.777 120.532 121.223 0.143 0.000 2.083 295 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 295 L C 2.666 179.604 176.870 0.114 0.000 1.083 295 L CA 1.184 56.091 54.840 0.112 0.000 0.752 295 L CB -0.930 41.153 42.059 0.040 0.000 0.899 295 L HN 0.268 nan 8.230 nan 0.000 0.433 296 A N 0.119 122.973 122.820 0.057 0.000 1.897 296 A HA -0.124 4.194 4.320 -0.003 0.000 0.215 296 A C 2.142 179.807 177.584 0.136 0.000 1.181 296 A CA 1.011 53.084 52.037 0.059 0.000 0.620 296 A CB -0.347 18.672 19.000 0.033 0.000 0.821 296 A HN 0.238 nan 8.150 nan 0.000 0.443 297 I N 0.041 120.666 120.570 0.092 0.000 2.315 297 I HA -0.191 3.977 4.170 -0.003 0.000 0.248 297 I C 2.136 178.359 176.117 0.178 0.000 1.117 297 I CA 1.529 62.874 61.300 0.075 0.000 1.404 297 I CB -1.043 37.019 38.000 0.102 0.000 1.071 297 I HN 0.376 nan 8.210 nan 0.000 0.419 298 K N -0.357 120.193 120.400 0.249 0.000 2.155 298 K HA -0.185 4.133 4.320 -0.003 0.000 0.203 298 K C 2.198 178.929 176.600 0.218 0.000 1.052 298 K CA 0.991 57.466 56.287 0.314 0.000 0.948 298 K CB -0.262 32.491 32.500 0.423 0.000 0.728 298 K HN 0.204 nan 8.250 nan 0.000 0.448 299 Y N 1.418 121.771 120.300 0.089 0.000 2.145 299 Y HA -0.266 4.282 4.550 -0.003 0.000 0.286 299 Y C 1.998 177.918 175.900 0.033 0.000 1.145 299 Y CA 1.181 59.308 58.100 0.045 0.000 1.148 299 Y CB -0.106 38.346 38.460 -0.013 0.000 0.981 299 Y HN -0.256 nan 8.280 nan 0.000 0.507 300 V N -0.427 119.614 119.914 0.211 0.000 2.343 300 V HA -0.334 3.784 4.120 -0.003 0.000 0.247 300 V C 2.236 178.343 176.094 0.021 0.000 1.051 300 V CA 2.401 64.775 62.300 0.123 0.000 1.036 300 V CB -1.088 30.817 31.823 0.138 0.000 0.654 300 V HN 0.490 nan 8.190 nan 0.000 0.451 301 T N 0.173 114.695 114.554 -0.053 0.000 2.708 301 T HA -0.224 4.124 4.350 -0.003 0.000 0.266 301 T C 1.840 176.309 174.700 -0.384 0.000 1.037 301 T CA 2.013 63.961 62.100 -0.253 0.000 1.146 301 T CB -0.464 68.126 68.868 -0.464 0.000 0.865 301 T HN 0.550 nan 8.240 nan 0.000 0.435 302 N N 0.128 118.630 118.700 -0.331 0.000 2.166 302 N HA -0.129 4.609 4.740 -0.003 0.000 0.186 302 N C 1.626 177.098 175.510 -0.063 0.000 1.019 302 N CA 1.113 54.129 53.050 -0.057 0.000 0.856 302 N CB -0.351 38.204 38.487 0.114 0.000 0.993 302 N HN 0.510 nan 8.380 nan 0.000 0.426 303 Y N 0.090 120.245 120.300 -0.241 0.000 2.200 303 Y HA -0.104 4.444 4.550 -0.003 0.000 0.290 303 Y C 2.022 177.874 175.900 -0.081 0.000 1.137 303 Y CA 1.378 59.381 58.100 -0.162 0.000 1.163 303 Y CB -0.288 38.031 38.460 -0.234 0.000 0.988 303 Y HN -0.056 nan 8.280 nan 0.000 0.518 304 V N 0.497 120.385 119.914 -0.044 0.000 2.407 304 V HA -0.316 3.802 4.120 -0.003 0.000 0.248 304 V C 2.416 178.468 176.094 -0.070 0.000 1.055 304 V CA 1.848 64.057 62.300 -0.151 0.000 1.049 304 V CB -0.712 31.039 31.823 -0.119 0.000 0.662 304 V HN 0.464 nan 8.190 nan 0.000 0.455 305 L N 0.426 121.603 121.223 -0.076 0.000 2.191 305 L HA -0.086 4.252 4.340 -0.003 0.000 0.212 305 L C 2.287 179.122 176.870 -0.059 0.000 1.103 305 L CA 1.514 56.328 54.840 -0.044 0.000 0.769 305 L CB -0.651 41.406 42.059 -0.003 0.000 0.908 305 L HN 0.503 nan 8.230 nan 0.000 0.438 306 G N -2.609 106.124 108.800 -0.111 0.000 2.985 306 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.209 306 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.209 306 G C 0.115 174.734 174.900 -0.468 0.000 1.165 306 G CA -0.072 44.882 45.100 -0.243 0.000 0.776 306 G HN 0.458 nan 8.290 nan 0.000 0.541 307 H N -0.565 118.373 119.070 -0.220 0.000 2.674 307 H HA 0.411 4.965 4.556 -0.003 0.000 0.235 307 H C 0.316 175.639 175.328 -0.009 0.000 1.330 307 H CA -0.576 55.394 56.048 -0.131 0.000 1.052 307 H CB 0.311 29.971 29.762 -0.170 0.000 1.954 307 H HN 0.076 nan 8.280 nan 0.000 0.566 308 L N 0.000 121.245 121.223 0.036 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 308 L CA 0.000 54.871 54.840 0.052 0.000 0.813 308 L CB 0.000 42.072 42.059 0.021 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502