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 2pjc_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 0.000 174.903 174.900 0.006 0.000 0.946 6 G CA 0.000 45.107 45.100 0.012 0.000 0.502 7 H N 1.587 120.612 119.070 -0.075 0.000 2.683 7 H HA 0.672 5.226 4.556 -0.003 0.000 0.339 7 H C -0.779 174.459 175.328 -0.151 0.000 1.081 7 H CA 0.661 56.621 56.048 -0.147 0.000 1.432 7 H CB 1.844 31.503 29.762 -0.171 0.000 1.462 7 H HN 0.417 nan 8.280 nan 0.000 0.557 8 S N 3.867 119.078 115.700 -0.815 0.000 2.547 8 S HA 0.201 4.670 4.470 -0.003 0.000 0.281 8 S C -0.168 174.007 174.600 -0.708 0.000 1.118 8 S CA -0.684 57.192 58.200 -0.540 0.000 0.947 8 S CB 0.717 63.795 63.200 -0.203 0.000 1.053 8 S HN 0.613 nan 8.310 nan 0.000 0.482 9 Y N 2.048 122.171 120.300 -0.295 0.000 2.516 9 Y HA 0.209 4.757 4.550 -0.003 0.000 0.291 9 Y C 1.900 177.867 175.900 0.112 0.000 1.131 9 Y CA 0.609 58.658 58.100 -0.085 0.000 1.281 9 Y CB 0.289 38.717 38.460 -0.053 0.000 1.013 9 Y HN 0.677 nan 8.280 nan 0.000 0.554 10 E N 0.052 120.347 120.200 0.158 0.000 2.496 10 E HA 0.136 4.484 4.350 -0.003 0.000 0.200 10 E C -0.248 176.297 176.600 -0.091 0.000 1.016 10 E CA 0.060 56.514 56.400 0.091 0.000 0.962 10 E CB 0.353 30.133 29.700 0.133 0.000 1.071 10 E HN 0.313 nan 8.360 nan 0.000 0.457 11 K N 0.024 120.332 120.400 -0.153 0.000 2.444 11 K HA 0.367 4.685 4.320 -0.003 0.000 0.252 11 K C -1.175 175.308 176.600 -0.196 0.000 0.993 11 K CA -0.928 55.241 56.287 -0.197 0.000 0.847 11 K CB 1.455 33.911 32.500 -0.073 0.000 1.340 11 K HN -0.115 nan 8.250 nan 0.000 0.446 12 Y N 1.105 121.500 120.300 0.158 0.000 2.335 12 Y HA 0.156 4.704 4.550 -0.003 0.000 0.331 12 Y C 0.416 176.484 175.900 0.280 0.000 1.094 12 Y CA -0.359 57.870 58.100 0.215 0.000 1.253 12 Y CB 0.403 39.032 38.460 0.283 0.000 1.203 12 Y HN 0.298 nan 8.280 nan 0.000 0.508 13 N N 3.005 121.875 118.700 0.282 0.000 2.405 13 N HA 0.146 4.884 4.740 -0.003 0.000 0.299 13 N C -0.645 174.694 175.510 -0.285 0.000 1.075 13 N CA -0.761 52.290 53.050 0.003 0.000 0.884 13 N CB 1.397 39.837 38.487 -0.079 0.000 1.194 13 N HN 0.678 nan 8.380 nan 0.000 0.491 14 N N 0.382 118.486 118.700 -0.993 0.000 2.354 14 N HA -0.052 4.687 4.740 -0.003 0.000 0.246 14 N C 1.045 176.317 175.510 -0.397 0.000 1.285 14 N CA -0.493 51.703 53.050 -1.423 0.000 0.925 14 N CB 0.983 38.565 38.487 -1.507 0.000 1.174 14 N HN 0.686 nan 8.380 nan 0.000 0.478 15 W N 0.473 121.560 121.300 -0.355 0.000 2.363 15 W HA -0.177 4.481 4.660 -0.003 0.000 0.296 15 W C 1.366 177.862 176.519 -0.038 0.000 1.212 15 W CA 1.603 58.928 57.345 -0.034 0.000 1.260 15 W CB 0.124 29.619 29.460 0.059 0.000 1.131 15 W HN 0.823 nan 8.180 nan 0.000 0.530 16 E N -0.129 119.940 120.200 -0.219 0.000 2.085 16 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 16 E C 1.833 178.251 176.600 -0.304 0.000 0.994 16 E CA 2.322 58.560 56.400 -0.271 0.000 0.801 16 E CB -0.371 29.243 29.700 -0.143 0.000 0.743 16 E HN 0.091 nan 8.360 nan 0.000 0.453 17 T N 1.213 115.616 114.554 -0.251 0.000 2.812 17 T HA -0.026 4.322 4.350 -0.003 0.000 0.264 17 T C 1.982 176.595 174.700 -0.145 0.000 1.042 17 T CA 1.105 63.106 62.100 -0.164 0.000 1.140 17 T CB -0.121 68.670 68.868 -0.128 0.000 0.870 17 T HN 0.185 nan 8.240 nan 0.000 0.445 18 I N 1.101 121.551 120.570 -0.201 0.000 2.226 18 I HA -0.158 4.010 4.170 -0.003 0.000 0.245 18 I C 2.739 178.683 176.117 -0.288 0.000 1.100 18 I CA 1.367 62.578 61.300 -0.148 0.000 1.374 18 I CB -0.365 37.606 38.000 -0.049 0.000 1.057 18 I HN 0.347 nan 8.210 nan 0.000 0.413 19 E N 1.572 121.313 120.200 -0.764 0.000 2.051 19 E HA -0.259 4.090 4.350 -0.003 0.000 0.192 19 E C 2.281 178.619 176.600 -0.437 0.000 0.991 19 E CA 1.485 57.439 56.400 -0.743 0.000 0.799 19 E CB -0.068 29.130 29.700 -0.836 0.000 0.748 19 E HN 0.460 nan 8.360 nan 0.000 0.449 20 A N 0.566 123.199 122.820 -0.311 0.000 1.933 20 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 20 A C 1.885 179.351 177.584 -0.197 0.000 1.175 20 A CA 1.427 53.334 52.037 -0.216 0.000 0.628 20 A CB -1.185 17.727 19.000 -0.147 0.000 0.814 20 A HN 0.727 nan 8.150 nan 0.000 0.444 21 W N 1.795 122.868 121.300 -0.377 0.000 2.358 21 W HA -0.221 4.437 4.660 -0.003 0.000 0.303 21 W C 2.463 178.762 176.519 -0.368 0.000 1.208 21 W CA 2.920 60.001 57.345 -0.439 0.000 1.274 21 W CB -0.568 28.482 29.460 -0.683 0.000 1.138 21 W HN 0.402 nan 8.180 nan 0.000 0.515 22 T N -0.991 113.277 114.554 -0.477 0.000 2.788 22 T HA -0.256 4.092 4.350 -0.003 0.000 0.268 22 T C 1.747 176.066 174.700 -0.634 0.000 1.044 22 T CA 1.737 63.403 62.100 -0.724 0.000 1.139 22 T CB -0.460 68.074 68.868 -0.556 0.000 0.867 22 T HN 0.079 nan 8.240 nan 0.000 0.454 23 K N 1.311 121.406 120.400 -0.508 0.000 2.031 23 K HA 0.004 4.322 4.320 -0.003 0.000 0.205 23 K C 2.565 178.965 176.600 -0.333 0.000 1.049 23 K CA 1.603 57.666 56.287 -0.374 0.000 0.939 23 K CB -0.633 31.694 32.500 -0.288 0.000 0.717 23 K HN 0.602 nan 8.250 nan 0.000 0.438 24 Q N -0.191 119.403 119.800 -0.344 0.000 2.046 24 Q HA -0.111 4.227 4.340 -0.003 0.000 0.200 24 Q C 1.979 177.783 176.000 -0.327 0.000 0.975 24 Q CA 1.714 57.352 55.803 -0.276 0.000 0.836 24 Q CB -0.204 28.406 28.738 -0.213 0.000 0.896 24 Q HN 0.204 nan 8.270 nan 0.000 0.428 25 V N 0.503 120.090 119.914 -0.544 0.000 2.490 25 V HA -0.224 3.894 4.120 -0.003 0.000 0.250 25 V C 1.899 177.774 176.094 -0.365 0.000 1.061 25 V CA 2.376 64.371 62.300 -0.508 0.000 1.064 25 V CB -0.472 30.807 31.823 -0.907 0.000 0.670 25 V HN 0.560 nan 8.190 nan 0.000 0.461 26 T N -0.504 113.821 114.554 -0.382 0.000 2.770 26 T HA -0.134 4.214 4.350 -0.003 0.000 0.263 26 T C 2.058 176.650 174.700 -0.180 0.000 1.039 26 T CA 1.764 63.712 62.100 -0.254 0.000 1.142 26 T CB -0.278 68.444 68.868 -0.243 0.000 0.868 26 T HN 0.543 nan 8.240 nan 0.000 0.435 27 S N 1.378 116.970 115.700 -0.181 0.000 2.383 27 S HA -0.117 4.352 4.470 -0.003 0.000 0.229 27 S C 1.955 176.491 174.600 -0.107 0.000 1.030 27 S CA 1.104 59.227 58.200 -0.128 0.000 1.002 27 S CB -0.269 62.857 63.200 -0.124 0.000 0.829 27 S HN 0.598 nan 8.310 nan 0.000 0.467 28 E N 0.711 120.839 120.200 -0.120 0.000 2.435 28 E HA 0.098 4.446 4.350 -0.003 0.000 0.195 28 E C -0.044 176.508 176.600 -0.080 0.000 1.029 28 E CA 0.238 56.585 56.400 -0.089 0.000 0.865 28 E CB 0.138 29.787 29.700 -0.084 0.000 0.833 28 E HN 0.364 nan 8.360 nan 0.000 0.510 29 N N 0.743 119.384 118.700 -0.099 0.000 2.646 29 N HA 0.075 4.813 4.740 -0.003 0.000 0.296 29 N C -2.252 173.204 175.510 -0.090 0.000 1.886 29 N CA -0.651 52.347 53.050 -0.087 0.000 0.855 29 N CB 1.170 39.601 38.487 -0.094 0.000 1.336 29 N HN 0.070 nan 8.380 nan 0.000 0.496 30 P HA -0.097 nan 4.420 nan 0.000 0.225 30 P C 0.549 177.810 177.300 -0.064 0.000 1.148 30 P CA 1.227 64.286 63.100 -0.068 0.000 0.779 30 P CB 0.190 31.856 31.700 -0.056 0.000 0.780 31 D N -1.141 119.216 120.400 -0.071 0.000 2.340 31 D HA -0.004 4.634 4.640 -0.003 0.000 0.220 31 D C 1.514 177.734 176.300 -0.134 0.000 1.039 31 D CA 0.253 54.202 54.000 -0.084 0.000 0.866 31 D CB -0.588 40.169 40.800 -0.071 0.000 0.913 31 D HN 0.256 nan 8.370 nan 0.000 0.523 32 L N -0.947 120.199 121.223 -0.128 0.000 3.076 32 L HA 0.362 4.701 4.340 -0.003 0.000 0.271 32 L C 0.143 176.960 176.870 -0.088 0.000 1.152 32 L CA 0.039 54.786 54.840 -0.155 0.000 0.996 32 L CB 1.091 43.041 42.059 -0.182 0.000 1.453 32 L HN -0.135 nan 8.230 nan 0.000 0.571 33 I N -0.062 120.463 120.570 -0.076 0.000 2.569 33 I HA 0.299 4.467 4.170 -0.003 0.000 0.290 33 I C -0.546 175.543 176.117 -0.048 0.000 1.088 33 I CA -0.419 60.846 61.300 -0.058 0.000 1.047 33 I CB 2.347 40.285 38.000 -0.103 0.000 1.237 33 I HN -0.058 nan 8.210 nan 0.000 0.421 34 S N 5.454 121.148 115.700 -0.009 0.000 2.513 34 S HA 0.667 5.135 4.470 -0.003 0.000 0.299 34 S C -0.732 173.877 174.600 0.015 0.000 1.087 34 S CA -0.935 57.266 58.200 0.002 0.000 1.012 34 S CB 2.466 65.690 63.200 0.039 0.000 1.044 34 S HN 0.704 nan 8.310 nan 0.000 0.485 35 R N 1.362 121.859 120.500 -0.005 0.000 2.387 35 R HA 0.619 4.957 4.340 -0.003 0.000 0.314 35 R C -0.672 175.674 176.300 0.076 0.000 0.958 35 R CA -0.205 55.901 56.100 0.011 0.000 0.846 35 R CB 1.173 31.424 30.300 -0.083 0.000 1.147 35 R HN 0.961 nan 8.270 nan 0.000 0.447 36 T N 0.348 114.976 114.554 0.125 0.000 2.916 36 T HA 0.742 5.090 4.350 -0.003 0.000 0.292 36 T C -0.679 174.128 174.700 0.178 0.000 1.055 36 T CA -0.936 61.248 62.100 0.140 0.000 1.009 36 T CB 1.919 70.862 68.868 0.126 0.000 1.118 36 T HN 0.569 nan 8.240 nan 0.000 0.497 37 A N 1.644 124.548 122.820 0.141 0.000 2.304 37 A HA 0.689 5.008 4.320 -0.003 0.000 0.323 37 A C 0.929 178.534 177.584 0.034 0.000 1.195 37 A CA -1.149 50.922 52.037 0.057 0.000 0.826 37 A CB -0.040 18.958 19.000 -0.004 0.000 1.184 37 A HN 1.153 nan 8.150 nan 0.000 0.496 38 I N -0.026 120.546 120.570 0.004 0.000 3.928 38 I HA 0.595 4.763 4.170 -0.003 0.000 0.335 38 I C 0.551 176.683 176.117 0.025 0.000 1.325 38 I CA 0.247 61.571 61.300 0.039 0.000 1.107 38 I CB -0.020 37.990 38.000 0.016 0.000 1.014 38 I HN 0.748 nan 8.210 nan 0.000 0.400 39 G N 1.070 109.860 108.800 -0.017 0.000 2.337 39 G HA2 0.308 4.267 3.960 -0.003 0.000 0.298 39 G HA3 0.308 4.267 3.960 -0.003 0.000 0.298 39 G C -0.884 173.977 174.900 -0.065 0.000 1.335 39 G CA -0.172 44.911 45.100 -0.028 0.000 0.875 39 G HN 0.266 nan 8.290 nan 0.000 0.579 40 T N -1.792 112.727 114.554 -0.059 0.000 2.918 40 T HA 0.775 5.123 4.350 -0.003 0.000 0.286 40 T C 0.849 175.511 174.700 -0.064 0.000 1.026 40 T CA 0.399 62.455 62.100 -0.073 0.000 1.031 40 T CB 1.498 70.329 68.868 -0.063 0.000 1.046 40 T HN 1.615 nan 8.240 nan 0.000 0.479 41 T N -0.157 114.354 114.554 -0.072 0.000 2.732 41 T HA 0.290 4.638 4.350 -0.003 0.000 0.287 41 T C 0.911 175.622 174.700 0.017 0.000 0.993 41 T CA -0.688 61.393 62.100 -0.032 0.000 0.966 41 T CB 0.082 68.914 68.868 -0.060 0.000 1.047 41 T HN 0.493 nan 8.240 nan 0.000 0.527 42 F N 0.449 120.363 119.950 -0.059 0.000 2.126 42 F HA 0.077 4.602 4.527 -0.003 0.000 0.299 42 F C 1.753 177.532 175.800 -0.035 0.000 1.096 42 F CA 1.392 59.368 58.000 -0.041 0.000 1.255 42 F CB -0.397 38.586 39.000 -0.028 0.000 0.997 42 F HN 0.400 nan 8.300 nan 0.000 0.479 43 L N -0.378 120.846 121.223 0.003 0.000 2.629 43 L HA 0.274 4.613 4.340 -0.003 0.000 0.230 43 L C 1.466 178.291 176.870 -0.076 0.000 1.151 43 L CA 0.513 55.314 54.840 -0.065 0.000 0.924 43 L CB -0.817 41.266 42.059 0.040 0.000 1.137 43 L HN 0.400 nan 8.230 nan 0.000 0.457 44 G N -0.134 108.613 108.800 -0.089 0.000 2.136 44 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.242 44 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.242 44 G C 0.101 174.985 174.900 -0.026 0.000 0.989 44 G CA -0.299 44.761 45.100 -0.067 0.000 0.682 44 G HN 0.393 nan 8.290 nan 0.000 0.522 45 N N 0.300 118.979 118.700 -0.036 0.000 2.493 45 N HA 0.247 4.986 4.740 -0.003 0.000 0.275 45 N C 0.018 175.487 175.510 -0.068 0.000 1.186 45 N CA -0.203 52.843 53.050 -0.006 0.000 0.978 45 N CB 0.430 38.849 38.487 -0.114 0.000 1.184 45 N HN 0.442 nan 8.380 nan 0.000 0.487 46 N N 0.624 119.297 118.700 -0.044 0.000 2.419 46 N HA 0.264 5.002 4.740 -0.003 0.000 0.264 46 N C -0.279 174.950 175.510 -0.467 0.000 1.031 46 N CA -0.281 52.580 53.050 -0.314 0.000 0.951 46 N CB 1.181 39.344 38.487 -0.540 0.000 1.101 46 N HN 0.363 nan 8.380 nan 0.000 0.488 47 I N 3.978 124.356 120.570 -0.320 0.000 2.293 47 I HA 0.067 4.235 4.170 -0.003 0.000 0.299 47 I C -0.383 175.645 176.117 -0.149 0.000 1.153 47 I CA -0.293 60.892 61.300 -0.192 0.000 1.302 47 I CB -0.603 37.333 38.000 -0.107 0.000 1.460 47 I HN 0.381 nan 8.210 nan 0.000 0.552 48 Y N 5.685 126.093 120.300 0.179 0.000 2.336 48 Y HA 0.354 4.903 4.550 -0.003 0.000 0.331 48 Y C 0.048 175.987 175.900 0.065 0.000 1.211 48 Y CA -0.483 57.694 58.100 0.129 0.000 1.346 48 Y CB 0.641 39.201 38.460 0.168 0.000 1.271 48 Y HN 0.386 nan 8.280 nan 0.000 0.538 49 L N 4.159 125.487 121.223 0.175 0.000 2.381 49 L HA 0.545 4.883 4.340 -0.003 0.000 0.274 49 L C -1.573 175.346 176.870 0.082 0.000 0.988 49 L CA -0.601 54.264 54.840 0.040 0.000 0.824 49 L CB 1.245 43.206 42.059 -0.163 0.000 1.263 49 L HN 0.527 nan 8.230 nan 0.000 0.410 50 L N 4.764 126.038 121.223 0.084 0.000 2.265 50 L HA 0.480 4.818 4.340 -0.003 0.000 0.289 50 L C -0.068 176.889 176.870 0.146 0.000 1.033 50 L CA -0.573 54.316 54.840 0.081 0.000 0.814 50 L CB 1.260 43.348 42.059 0.048 0.000 1.203 50 L HN 0.589 nan 8.230 nan 0.000 0.423 51 K N 3.506 124.005 120.400 0.165 0.000 2.263 51 K HA 0.404 4.723 4.320 -0.003 0.000 0.282 51 K C -1.071 175.589 176.600 0.101 0.000 1.089 51 K CA -0.431 55.969 56.287 0.189 0.000 0.907 51 K CB 0.805 33.450 32.500 0.242 0.000 1.148 51 K HN 0.355 nan 8.250 nan 0.000 0.470 52 V N 3.724 123.717 119.914 0.133 0.000 2.370 52 V HA 0.779 4.897 4.120 -0.003 0.000 0.279 52 V C 0.418 176.599 176.094 0.145 0.000 1.029 52 V CA -0.217 62.173 62.300 0.150 0.000 0.870 52 V CB 0.937 32.921 31.823 0.268 0.000 0.984 52 V HN 0.997 nan 8.190 nan 0.000 0.451 53 G N 3.795 112.619 108.800 0.040 0.000 2.347 53 G HA2 0.334 4.293 3.960 -0.003 0.000 0.303 53 G HA3 0.334 4.293 3.960 -0.003 0.000 0.303 53 G C -1.462 173.373 174.900 -0.107 0.000 1.481 53 G CA -1.099 43.996 45.100 -0.007 0.000 0.914 53 G HN 0.658 nan 8.290 nan 0.000 0.638 54 K N 1.837 122.148 120.400 -0.147 0.000 2.349 54 K HA 0.500 4.818 4.320 -0.003 0.000 0.289 54 K C -1.877 174.680 176.600 -0.073 0.000 1.064 54 K CA -1.339 54.845 56.287 -0.171 0.000 0.947 54 K CB 0.573 32.981 32.500 -0.153 0.000 1.007 54 K HN 0.243 nan 8.250 nan 0.000 0.478 55 P HA 0.169 nan 4.420 nan 0.000 0.266 55 P C -0.367 176.926 177.300 -0.012 0.000 1.195 55 P CA -0.173 62.912 63.100 -0.025 0.000 0.768 55 P CB 1.139 32.828 31.700 -0.018 0.000 0.838 56 G N 2.045 110.846 108.800 0.000 0.000 2.466 56 G HA2 0.498 4.457 3.960 -0.003 0.000 0.291 56 G HA3 0.498 4.457 3.960 -0.003 0.000 0.291 56 G C -3.264 171.644 174.900 0.014 0.000 1.460 56 G CA -0.858 44.245 45.100 0.006 0.000 0.791 56 G HN 0.377 nan 8.290 nan 0.000 0.505 57 P HA 0.223 nan 4.420 nan 0.000 0.277 57 P C -0.179 177.133 177.300 0.020 0.000 1.240 57 P CA -0.404 62.708 63.100 0.020 0.000 0.798 57 P CB 0.540 32.250 31.700 0.016 0.000 0.979 58 N N 0.409 119.125 118.700 0.027 0.000 2.696 58 N HA -0.202 4.536 4.740 -0.003 0.000 0.271 58 N C -0.551 174.972 175.510 0.021 0.000 0.997 58 N CA 0.873 53.940 53.050 0.027 0.000 0.801 58 N CB -1.280 37.220 38.487 0.021 0.000 0.913 58 N HN 0.560 nan 8.380 nan 0.000 0.557 59 K N 0.645 121.058 120.400 0.020 0.000 2.143 59 K HA 0.418 4.736 4.320 -0.003 0.000 0.272 59 K C -2.009 174.594 176.600 0.004 0.000 1.001 59 K CA -1.484 54.804 56.287 0.001 0.000 0.915 59 K CB 0.873 33.361 32.500 -0.021 0.000 1.047 59 K HN 0.047 nan 8.250 nan 0.000 0.458 60 P HA 0.134 nan 4.420 nan 0.000 0.273 60 P C -1.352 175.922 177.300 -0.044 0.000 1.250 60 P CA -0.443 62.658 63.100 0.002 0.000 0.793 60 P CB 0.764 32.463 31.700 -0.002 0.000 1.011 61 A N 0.699 123.517 122.820 -0.003 0.000 2.539 61 A HA 0.740 5.059 4.320 -0.003 0.000 0.296 61 A C -1.206 176.403 177.584 0.043 0.000 1.073 61 A CA -0.629 51.372 52.037 -0.060 0.000 0.700 61 A CB 1.022 20.030 19.000 0.015 0.000 1.296 61 A HN 0.409 nan 8.150 nan 0.000 0.405 62 I N 1.091 121.652 120.570 -0.015 0.000 2.433 62 I HA 0.369 4.537 4.170 -0.003 0.000 0.292 62 I C -1.157 175.176 176.117 0.361 0.000 1.001 62 I CA -0.339 61.065 61.300 0.173 0.000 1.119 62 I CB 1.766 39.820 38.000 0.090 0.000 1.289 62 I HN 0.693 nan 8.210 nan 0.000 0.438 63 F N 7.730 127.891 119.950 0.351 0.000 2.415 63 F HA 0.603 5.129 4.527 -0.003 0.000 0.348 63 F C -0.313 175.622 175.800 0.225 0.000 1.119 63 F CA -0.463 57.787 58.000 0.417 0.000 1.069 63 F CB 1.211 40.543 39.000 0.553 0.000 1.124 63 F HN 0.383 nan 8.300 nan 0.000 0.472 64 M N 6.728 126.226 119.600 -0.170 0.000 2.327 64 M HA 0.336 4.814 4.480 -0.003 0.000 0.298 64 M C -2.028 174.131 176.300 -0.235 0.000 1.065 64 M CA -0.502 54.712 55.300 -0.143 0.000 0.916 64 M CB 1.594 34.077 32.600 -0.195 0.000 1.630 64 M HN 0.719 nan 8.290 nan 0.000 0.442 65 D N 3.108 123.511 120.400 0.004 0.000 2.419 65 D HA 0.727 5.365 4.640 -0.003 0.000 0.234 65 D C -1.358 175.005 176.300 0.104 0.000 1.014 65 D CA -0.484 53.584 54.000 0.113 0.000 0.919 65 D CB 1.882 42.945 40.800 0.437 0.000 1.366 65 D HN 0.629 nan 8.370 nan 0.000 0.490 66 c N -0.592 118.054 118.600 0.076 0.000 2.971 66 c HA 0.893 5.461 4.570 -0.003 0.000 0.310 66 c C 1.078 175.076 174.090 -0.153 0.000 1.285 66 c CA 0.018 56.340 56.329 -0.012 0.000 1.593 66 c CB 0.904 43.417 42.510 0.006 0.000 2.076 66 c HN 1.146 nan 8.230 nan 0.000 0.472 67 G N 0.357 108.905 108.800 -0.420 0.000 2.176 67 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.252 67 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.252 67 G C 0.355 175.166 174.900 -0.150 0.000 1.024 67 G CA 0.498 45.188 45.100 -0.684 0.000 0.755 67 G HN 0.677 nan 8.290 nan 0.000 0.507 68 F N 0.417 120.191 119.950 -0.293 0.000 2.091 68 F HA 0.052 4.577 4.527 -0.003 0.000 0.299 68 F C 1.901 177.590 175.800 -0.186 0.000 1.103 68 F CA 2.068 59.908 58.000 -0.266 0.000 1.228 68 F CB -0.029 38.684 39.000 -0.477 0.000 0.984 68 F HN 0.457 nan 8.300 nan 0.000 0.477 69 H N -1.860 117.339 119.070 0.214 0.000 2.476 69 H HA 0.453 5.007 4.556 -0.003 0.000 0.328 69 H C 0.878 176.396 175.328 0.316 0.000 1.073 69 H CA -0.266 55.917 56.048 0.225 0.000 1.229 69 H CB 1.607 31.491 29.762 0.203 0.000 1.432 69 H HN 0.084 nan 8.280 nan 0.000 0.477 70 A N 3.762 126.868 122.820 0.477 0.000 1.908 70 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 70 A C 2.142 180.133 177.584 0.679 0.000 1.181 70 A CA 1.669 54.080 52.037 0.623 0.000 0.627 70 A CB -0.332 19.042 19.000 0.623 0.000 0.818 70 A HN 0.873 nan 8.150 nan 0.000 0.445 71 R N 0.084 120.785 120.500 0.335 0.000 2.299 71 R HA 0.077 4.415 4.340 -0.003 0.000 0.197 71 R C -0.268 176.110 176.300 0.130 0.000 0.971 71 R CA 0.749 56.893 56.100 0.073 0.000 1.030 71 R CB -0.269 29.852 30.300 -0.298 0.000 0.932 71 R HN 0.479 nan 8.270 nan 0.000 0.477 72 E N 1.082 121.532 120.200 0.416 0.000 2.110 72 E HA -0.005 4.343 4.350 -0.003 0.000 0.300 72 E C -0.312 176.708 176.600 0.700 0.000 1.278 72 E CA -0.511 56.199 56.400 0.515 0.000 1.365 72 E CB 0.038 30.028 29.700 0.484 0.000 1.283 72 E HN 0.343 nan 8.360 nan 0.000 0.490 73 W N 0.495 121.932 121.300 0.230 0.000 2.392 73 W HA -0.130 4.528 4.660 -0.003 0.000 0.279 73 W C 1.760 178.455 176.519 0.293 0.000 1.225 73 W CA 0.076 57.472 57.345 0.086 0.000 1.233 73 W CB -0.380 28.767 29.460 -0.521 0.000 1.122 73 W HN 0.431 nan 8.180 nan 0.000 0.561 74 I N -0.051 120.845 120.570 0.543 0.000 2.614 74 I HA -0.203 3.965 4.170 -0.003 0.000 0.258 74 I C 2.599 179.014 176.117 0.496 0.000 1.189 74 I CA 1.618 63.263 61.300 0.576 0.000 1.462 74 I CB -0.862 37.400 38.000 0.437 0.000 1.092 74 I HN -0.130 nan 8.210 nan 0.000 0.442 75 S N 0.138 116.118 115.700 0.467 0.000 2.348 75 S HA -0.271 4.197 4.470 -0.003 0.000 0.221 75 S C 2.119 176.899 174.600 0.301 0.000 1.033 75 S CA 1.855 60.253 58.200 0.329 0.000 1.010 75 S CB -0.511 62.794 63.200 0.175 0.000 0.891 75 S HN 0.654 nan 8.310 nan 0.000 0.442 76 H N 1.459 120.650 119.070 0.201 0.000 2.352 76 H HA 0.119 4.674 4.556 -0.003 0.000 0.299 76 H C 2.456 177.880 175.328 0.159 0.000 1.097 76 H CA 1.465 57.567 56.048 0.090 0.000 1.311 76 H CB -0.883 28.793 29.762 -0.142 0.000 1.377 76 H HN 0.515 nan 8.280 nan 0.000 0.504 77 A N 0.581 123.660 122.820 0.431 0.000 1.902 77 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 77 A C 2.192 179.986 177.584 0.350 0.000 1.181 77 A CA 1.529 53.783 52.037 0.362 0.000 0.623 77 A CB -0.987 18.276 19.000 0.438 0.000 0.818 77 A HN 0.427 nan 8.150 nan 0.000 0.443 78 F N 0.260 120.358 119.950 0.247 0.000 2.134 78 F HA -0.202 4.323 4.527 -0.003 0.000 0.299 78 F C 2.445 178.410 175.800 0.275 0.000 1.097 78 F CA 1.432 59.570 58.000 0.231 0.000 1.264 78 F CB -0.748 38.337 39.000 0.142 0.000 1.001 78 F HN 0.289 nan 8.300 nan 0.000 0.479 79 c N 0.451 119.099 118.600 0.079 0.000 2.413 79 c HA -0.206 4.362 4.570 -0.003 0.000 0.277 79 c C 2.754 176.907 174.090 0.105 0.000 1.265 79 c CA 1.447 57.778 56.329 0.003 0.000 1.752 79 c CB -1.250 41.319 42.510 0.098 0.000 1.998 79 c HN 0.573 nan 8.230 nan 0.000 0.489 80 Q N -1.265 118.575 119.800 0.067 0.000 2.079 80 Q HA -0.199 4.139 4.340 -0.003 0.000 0.200 80 Q C 2.260 178.452 176.000 0.320 0.000 0.974 80 Q CA 1.522 57.293 55.803 -0.054 0.000 0.840 80 Q CB -0.278 28.160 28.738 -0.501 0.000 0.898 80 Q HN 0.830 nan 8.270 nan 0.000 0.430 81 W N 0.507 121.866 121.300 0.098 0.000 2.358 81 W HA -0.237 4.422 4.660 -0.003 0.000 0.303 81 W C 1.815 178.277 176.519 -0.095 0.000 1.208 81 W CA 1.213 58.585 57.345 0.045 0.000 1.274 81 W CB -0.413 29.057 29.460 0.017 0.000 1.138 81 W HN 0.173 nan 8.180 nan 0.000 0.515 82 F N 0.971 120.828 119.950 -0.156 0.000 2.134 82 F HA -0.249 4.276 4.527 -0.003 0.000 0.299 82 F C 2.165 177.885 175.800 -0.134 0.000 1.097 82 F CA 2.435 60.274 58.000 -0.268 0.000 1.264 82 F CB -0.803 37.872 39.000 -0.541 0.000 1.001 82 F HN -0.316 nan 8.300 nan 0.000 0.479 83 V N 1.070 121.072 119.914 0.147 0.000 2.343 83 V HA -0.286 3.833 4.120 -0.003 0.000 0.247 83 V C 2.579 178.660 176.094 -0.022 0.000 1.051 83 V CA 2.261 64.641 62.300 0.134 0.000 1.036 83 V CB -0.803 31.270 31.823 0.416 0.000 0.654 83 V HN 0.350 nan 8.190 nan 0.000 0.451 84 R N -0.061 120.417 120.500 -0.037 0.000 2.081 84 R HA -0.166 4.172 4.340 -0.003 0.000 0.235 84 R C 2.339 178.435 176.300 -0.341 0.000 1.131 84 R CA 1.560 57.504 56.100 -0.259 0.000 0.960 84 R CB -0.191 29.654 30.300 -0.758 0.000 0.856 84 R HN 0.444 nan 8.270 nan 0.000 0.436 85 E N 0.583 120.533 120.200 -0.417 0.000 2.085 85 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 85 E C 1.895 178.333 176.600 -0.271 0.000 0.994 85 E CA 1.444 57.641 56.400 -0.338 0.000 0.801 85 E CB -0.392 29.137 29.700 -0.285 0.000 0.743 85 E HN 0.489 nan 8.360 nan 0.000 0.453 86 A N 1.195 123.790 122.820 -0.375 0.000 1.865 86 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 86 A C 2.588 180.127 177.584 -0.075 0.000 1.191 86 A CA 2.618 54.499 52.037 -0.260 0.000 0.623 86 A CB -0.980 17.812 19.000 -0.346 0.000 0.826 86 A HN 0.226 nan 8.150 nan 0.000 0.444 87 V N -2.186 117.675 119.914 -0.088 0.000 2.453 87 V HA -0.109 4.009 4.120 -0.003 0.000 0.247 87 V C 2.260 178.363 176.094 0.015 0.000 1.048 87 V CA 1.767 64.050 62.300 -0.028 0.000 1.049 87 V CB -0.897 30.894 31.823 -0.053 0.000 0.672 87 V HN 0.445 nan 8.190 nan 0.000 0.457 88 L N 1.429 122.624 121.223 -0.046 0.000 2.109 88 L HA -0.054 4.284 4.340 -0.003 0.000 0.207 88 L C 2.768 179.666 176.870 0.047 0.000 1.086 88 L CA 2.039 56.856 54.840 -0.037 0.000 0.760 88 L CB -0.751 41.226 42.059 -0.137 0.000 0.910 88 L HN 0.650 nan 8.230 nan 0.000 0.437 89 T N -4.593 109.991 114.554 0.049 0.000 3.060 89 T HA -0.056 4.292 4.350 -0.003 0.000 0.249 89 T C 0.527 175.320 174.700 0.154 0.000 1.079 89 T CA -0.335 61.829 62.100 0.106 0.000 1.013 89 T CB -0.392 68.488 68.868 0.021 0.000 0.975 89 T HN 0.112 nan 8.240 nan 0.000 0.518 90 Y N 2.397 122.724 120.300 0.045 0.000 2.620 90 Y HA 0.376 4.925 4.550 -0.003 0.000 0.330 90 Y C 1.435 177.284 175.900 -0.086 0.000 1.186 90 Y CA 0.855 58.949 58.100 -0.011 0.000 1.467 90 Y CB -0.113 38.337 38.460 -0.017 0.000 1.262 90 Y HN 0.396 nan 8.280 nan 0.000 0.550 91 G N 3.576 111.774 108.800 -1.003 0.000 2.195 91 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.246 91 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.246 91 G C 0.270 174.631 174.900 -0.898 0.000 0.984 91 G CA 0.629 45.135 45.100 -0.990 0.000 0.633 91 G HN 0.716 nan 8.290 nan 0.000 0.525 92 Y N -0.267 119.893 120.300 -0.233 0.000 2.769 92 Y HA 0.432 4.980 4.550 -0.003 0.000 0.266 92 Y C 1.301 177.115 175.900 -0.142 0.000 1.091 92 Y CA 0.268 58.277 58.100 -0.152 0.000 1.272 92 Y CB 0.336 38.733 38.460 -0.104 0.000 1.469 92 Y HN 0.161 nan 8.280 nan 0.000 0.475 93 E N 1.797 122.008 120.200 0.018 0.000 2.223 93 E HA 0.070 4.418 4.350 -0.003 0.000 0.282 93 E C 0.885 177.401 176.600 -0.140 0.000 1.046 93 E CA 0.418 56.796 56.400 -0.037 0.000 0.857 93 E CB 1.560 31.258 29.700 -0.003 0.000 1.055 93 E HN 0.395 nan 8.360 nan 0.000 0.409 94 S N 5.050 120.636 115.700 -0.191 0.000 2.383 94 S HA -0.175 4.294 4.470 -0.003 0.000 0.227 94 S C 1.534 175.902 174.600 -0.386 0.000 1.026 94 S CA 0.872 58.893 58.200 -0.298 0.000 0.981 94 S CB -0.346 62.649 63.200 -0.341 0.000 0.818 94 S HN 0.629 nan 8.310 nan 0.000 0.472 95 H N 0.641 119.515 119.070 -0.326 0.000 2.293 95 H HA 0.029 4.584 4.556 -0.002 0.000 0.300 95 H C 2.219 176.940 175.328 -1.011 0.000 1.082 95 H CA 1.922 57.573 56.048 -0.662 0.000 1.308 95 H CB -0.550 28.867 29.762 -0.576 0.000 1.375 95 H HN 0.467 nan 8.280 nan 0.000 0.495 96 M N 0.848 120.191 119.600 -0.429 0.000 2.159 96 M HA -0.119 4.359 4.480 -0.003 0.000 0.263 96 M C 2.073 178.368 176.300 -0.008 0.000 1.063 96 M CA 1.452 56.649 55.300 -0.171 0.000 1.110 96 M CB -0.462 32.138 32.600 0.001 0.000 1.374 96 M HN 0.050 nan 8.290 nan 0.000 0.411 97 T N 0.025 114.502 114.554 -0.128 0.000 2.708 97 T HA -0.202 4.146 4.350 -0.003 0.000 0.266 97 T C 1.689 176.398 174.700 0.014 0.000 1.037 97 T CA 1.834 63.840 62.100 -0.157 0.000 1.146 97 T CB -0.351 68.271 68.868 -0.411 0.000 0.865 97 T HN 0.612 nan 8.240 nan 0.000 0.435 98 E N 0.311 120.463 120.200 -0.080 0.000 2.077 98 E HA -0.119 4.229 4.350 -0.003 0.000 0.193 98 E C 1.915 178.651 176.600 0.227 0.000 0.989 98 E CA 1.051 57.466 56.400 0.026 0.000 0.800 98 E CB -0.273 29.406 29.700 -0.035 0.000 0.746 98 E HN 0.636 nan 8.360 nan 0.000 0.452 99 F N 0.649 120.683 119.950 0.141 0.000 2.069 99 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 99 F C 2.340 178.203 175.800 0.105 0.000 1.113 99 F CA 0.511 58.599 58.000 0.147 0.000 1.214 99 F CB -0.141 39.051 39.000 0.319 0.000 0.978 99 F HN 0.084 nan 8.300 nan 0.000 0.474 100 L N -0.370 121.097 121.223 0.406 0.000 2.291 100 L HA -0.158 4.180 4.340 -0.003 0.000 0.214 100 L C 1.869 178.831 176.870 0.153 0.000 1.120 100 L CA 0.464 55.458 54.840 0.257 0.000 0.799 100 L CB -0.625 41.584 42.059 0.250 0.000 0.925 100 L HN 0.153 nan 8.230 nan 0.000 0.446 101 N N 0.520 119.348 118.700 0.214 0.000 2.171 101 N HA -0.114 4.624 4.740 -0.003 0.000 0.184 101 N C 1.725 177.281 175.510 0.075 0.000 1.021 101 N CA 1.184 54.320 53.050 0.143 0.000 0.854 101 N CB 0.061 38.636 38.487 0.146 0.000 0.994 101 N HN 0.328 nan 8.380 nan 0.000 0.426 102 K N -0.290 120.159 120.400 0.081 0.000 2.211 102 K HA 0.101 4.419 4.320 -0.003 0.000 0.201 102 K C 0.126 176.720 176.600 -0.010 0.000 1.052 102 K CA 0.469 56.779 56.287 0.039 0.000 0.973 102 K CB 0.252 32.787 32.500 0.059 0.000 0.766 102 K HN 0.104 nan 8.250 nan 0.000 0.466 103 L N -2.427 118.767 121.223 -0.049 0.000 2.322 103 L HA 0.569 4.907 4.340 -0.003 0.000 0.252 103 L C -1.358 175.385 176.870 -0.210 0.000 1.055 103 L CA -1.120 53.631 54.840 -0.148 0.000 0.849 103 L CB 0.912 42.831 42.059 -0.232 0.000 1.446 103 L HN -0.282 nan 8.230 nan 0.000 0.416 104 D N 0.313 120.538 120.400 -0.291 0.000 2.248 104 D HA 0.477 5.115 4.640 -0.003 0.000 0.246 104 D C -1.236 174.791 176.300 -0.455 0.000 1.027 104 D CA 0.258 54.063 54.000 -0.325 0.000 0.853 104 D CB 1.798 42.357 40.800 -0.403 0.000 1.243 104 D HN 0.376 nan 8.370 nan 0.000 0.462 105 F N 1.348 121.247 119.950 -0.084 0.000 2.391 105 F HA 0.233 4.758 4.527 -0.003 0.000 0.359 105 F C 0.293 176.038 175.800 -0.092 0.000 1.122 105 F CA -0.756 57.227 58.000 -0.029 0.000 1.120 105 F CB 0.611 39.717 39.000 0.177 0.000 1.142 105 F HN 0.184 nan 8.300 nan 0.000 0.483 106 Y N 3.239 123.653 120.300 0.189 0.000 2.504 106 Y HA 0.399 4.948 4.550 -0.003 0.000 0.351 106 Y C -0.146 175.616 175.900 -0.230 0.000 0.988 106 Y CA -0.837 57.275 58.100 0.020 0.000 1.239 106 Y CB 0.658 39.189 38.460 0.117 0.000 1.128 106 Y HN 0.175 nan 8.280 nan 0.000 0.525 107 V N 6.380 126.302 119.914 0.012 0.000 2.347 107 V HA 0.201 4.319 4.120 -0.003 0.000 0.280 107 V C -0.222 175.826 176.094 -0.078 0.000 1.021 107 V CA -0.821 61.431 62.300 -0.080 0.000 0.847 107 V CB 1.582 33.436 31.823 0.051 0.000 0.990 107 V HN 0.629 nan 8.190 nan 0.000 0.444 108 L N 8.715 129.840 121.223 -0.163 0.000 2.287 108 L HA 0.426 4.764 4.340 -0.003 0.000 0.280 108 L C -1.207 175.705 176.870 0.070 0.000 1.055 108 L CA -1.788 53.034 54.840 -0.030 0.000 0.863 108 L CB 2.123 44.167 42.059 -0.025 0.000 1.245 108 L HN 0.438 nan 8.230 nan 0.000 0.432 109 P HA -0.076 nan 4.420 nan 0.000 0.217 109 P C -0.011 177.379 177.300 0.151 0.000 1.151 109 P CA 0.839 64.063 63.100 0.207 0.000 0.828 109 P CB 0.469 32.390 31.700 0.369 0.000 0.788 110 V N 0.640 120.657 119.914 0.172 0.000 2.577 110 V HA 0.110 4.228 4.120 -0.003 0.000 0.294 110 V C 0.958 177.031 176.094 -0.035 0.000 1.052 110 V CA -0.443 61.881 62.300 0.040 0.000 0.891 110 V CB 1.820 33.709 31.823 0.109 0.000 1.017 110 V HN -0.146 nan 8.190 nan 0.000 0.436 111 L N 3.996 125.173 121.223 -0.078 0.000 2.071 111 L HA 0.305 4.644 4.340 -0.003 0.000 0.201 111 L C 1.370 178.140 176.870 -0.167 0.000 1.076 111 L CA 1.769 56.530 54.840 -0.131 0.000 0.755 111 L CB -0.166 41.741 42.059 -0.254 0.000 0.915 111 L HN 0.727 nan 8.230 nan 0.000 0.445 112 N N 0.305 118.928 118.700 -0.129 0.000 3.188 112 N HA 0.102 4.840 4.740 -0.003 0.000 0.279 112 N C 0.930 176.450 175.510 0.017 0.000 1.213 112 N CA 0.193 53.218 53.050 -0.041 0.000 1.138 112 N CB -0.366 38.147 38.487 0.043 0.000 1.417 112 N HN 0.406 nan 8.380 nan 0.000 0.526 113 I N 0.056 120.530 120.570 -0.161 0.000 2.252 113 I HA -0.210 3.959 4.170 -0.003 0.000 0.245 113 I C 1.242 177.296 176.117 -0.105 0.000 1.102 113 I CA 0.801 61.904 61.300 -0.328 0.000 1.385 113 I CB 0.040 37.508 38.000 -0.887 0.000 1.064 113 I HN 0.272 nan 8.210 nan 0.000 0.414 114 D N 1.038 121.411 120.400 -0.045 0.000 2.117 114 D HA -0.134 4.504 4.640 -0.003 0.000 0.197 114 D C 2.244 178.633 176.300 0.148 0.000 0.987 114 D CA 1.623 55.647 54.000 0.041 0.000 0.829 114 D CB -0.637 40.202 40.800 0.064 0.000 0.961 114 D HN 0.385 nan 8.370 nan 0.000 0.460 115 G N -0.343 108.603 108.800 0.244 0.000 2.418 115 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.217 115 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.217 115 G C 1.602 176.805 174.900 0.505 0.000 1.158 115 G CA 0.556 45.922 45.100 0.443 0.000 0.771 115 G HN 0.260 nan 8.290 nan 0.000 0.545 116 Y N 1.373 121.864 120.300 0.318 0.000 2.181 116 Y HA -0.068 4.480 4.550 -0.003 0.000 0.288 116 Y C 2.583 178.697 175.900 0.357 0.000 1.146 116 Y CA 1.153 59.457 58.100 0.340 0.000 1.164 116 Y CB -0.213 38.383 38.460 0.227 0.000 0.982 116 Y HN 0.188 nan 8.280 nan 0.000 0.515 117 I N -1.242 119.453 120.570 0.208 0.000 2.264 117 I HA -0.357 3.812 4.170 -0.003 0.000 0.248 117 I C 1.978 178.212 176.117 0.195 0.000 1.111 117 I CA 1.625 63.001 61.300 0.125 0.000 1.382 117 I CB -0.558 37.516 38.000 0.122 0.000 1.060 117 I HN 0.218 nan 8.210 nan 0.000 0.418 118 Y N 1.831 122.176 120.300 0.076 0.000 2.293 118 Y HA -0.250 4.299 4.550 -0.003 0.000 0.291 118 Y C 2.884 178.844 175.900 0.100 0.000 1.137 118 Y CA 1.875 59.975 58.100 0.000 0.000 1.202 118 Y CB -0.412 37.906 38.460 -0.235 0.000 0.990 118 Y HN 0.292 nan 8.280 nan 0.000 0.537 119 T N -4.122 110.615 114.554 0.304 0.000 3.035 119 T HA -0.191 4.158 4.350 -0.003 0.000 0.268 119 T C 1.507 176.341 174.700 0.223 0.000 1.109 119 T CA 1.119 63.392 62.100 0.289 0.000 1.119 119 T CB -0.635 68.544 68.868 0.517 0.000 0.900 119 T HN 0.429 nan 8.240 nan 0.000 0.503 120 W N 2.093 123.412 121.300 0.033 0.000 2.539 120 W HA 0.144 4.803 4.660 -0.003 0.000 0.281 120 W C 2.909 179.402 176.519 -0.045 0.000 1.220 120 W CA 1.111 58.456 57.345 0.001 0.000 1.332 120 W CB -0.221 29.136 29.460 -0.173 0.000 1.095 120 W HN 0.423 nan 8.180 nan 0.000 0.571 121 T N -3.603 111.007 114.554 0.093 0.000 3.031 121 T HA 0.143 4.491 4.350 -0.003 0.000 0.254 121 T C 1.576 176.167 174.700 -0.182 0.000 1.060 121 T CA 0.726 62.812 62.100 -0.024 0.000 1.135 121 T CB 0.188 69.036 68.868 -0.032 0.000 0.896 121 T HN -0.198 nan 8.240 nan 0.000 0.472 122 K N 0.235 120.399 120.400 -0.393 0.000 2.625 122 K HA 0.297 4.615 4.320 -0.003 0.000 0.202 122 K C -0.145 176.247 176.600 -0.346 0.000 1.412 122 K CA 0.096 56.078 56.287 -0.508 0.000 0.989 122 K CB 0.197 32.050 32.500 -1.078 0.000 1.682 122 K HN 0.212 nan 8.250 nan 0.000 0.496 123 N N 1.378 119.867 118.700 -0.351 0.000 2.549 123 N HA 0.117 4.856 4.740 -0.003 0.000 0.281 123 N C 0.264 175.816 175.510 0.071 0.000 1.084 123 N CA 0.056 53.084 53.050 -0.036 0.000 0.862 123 N CB 1.785 40.385 38.487 0.188 0.000 1.333 123 N HN -0.127 nan 8.380 nan 0.000 0.523 124 R N 3.219 123.705 120.500 -0.023 0.000 2.189 124 R HA 0.166 4.505 4.340 -0.003 0.000 0.223 124 R C 0.990 177.236 176.300 -0.090 0.000 1.092 124 R CA 1.523 57.546 56.100 -0.128 0.000 0.989 124 R CB 0.051 30.186 30.300 -0.275 0.000 0.876 124 R HN 0.536 nan 8.270 nan 0.000 0.457 125 M N -0.458 119.155 119.600 0.021 0.000 2.453 125 M HA 0.083 4.561 4.480 -0.003 0.000 0.239 125 M C -0.336 176.006 176.300 0.070 0.000 1.151 125 M CA -0.332 54.970 55.300 0.002 0.000 0.989 125 M CB -0.547 32.069 32.600 0.028 0.000 1.548 125 M HN 0.192 nan 8.290 nan 0.000 0.479 126 W N 1.847 123.171 121.300 0.041 0.000 2.170 126 W HA -0.027 4.631 4.660 -0.003 0.000 0.342 126 W C 1.040 177.597 176.519 0.065 0.000 1.294 126 W CA 0.774 58.183 57.345 0.107 0.000 1.246 126 W CB 0.769 30.392 29.460 0.271 0.000 1.156 126 W HN 0.307 nan 8.180 nan 0.000 0.572 127 R N 2.508 122.620 120.500 -0.646 0.000 2.302 127 R HA 0.093 4.431 4.340 -0.003 0.000 0.187 127 R C 0.573 176.751 176.300 -0.204 0.000 0.904 127 R CA 0.125 56.016 56.100 -0.349 0.000 1.105 127 R CB 0.216 30.266 30.300 -0.417 0.000 1.239 127 R HN 0.318 nan 8.270 nan 0.000 0.620 128 K N 0.836 120.896 120.400 -0.566 0.000 2.440 128 K HA 0.120 4.438 4.320 -0.003 0.000 0.252 128 K C 0.407 177.174 176.600 0.278 0.000 1.044 128 K CA 0.204 56.434 56.287 -0.095 0.000 0.962 128 K CB 0.505 32.905 32.500 -0.167 0.000 1.269 128 K HN 0.174 nan 8.250 nan 0.000 0.505 129 T N -0.951 113.749 114.554 0.244 0.000 2.715 129 T HA 0.151 4.499 4.350 -0.003 0.000 0.320 129 T C 0.786 175.673 174.700 0.311 0.000 1.046 129 T CA -0.361 61.879 62.100 0.233 0.000 0.983 129 T CB 0.421 69.335 68.868 0.076 0.000 1.183 129 T HN 0.346 nan 8.240 nan 0.000 0.522 130 R N 0.423 120.983 120.500 0.099 0.000 2.629 130 R HA 0.266 4.604 4.340 -0.003 0.000 0.386 130 R C 0.476 176.647 176.300 -0.216 0.000 1.071 130 R CA -0.238 55.834 56.100 -0.046 0.000 1.104 130 R CB -0.171 30.061 30.300 -0.112 0.000 1.370 130 R HN 0.848 nan 8.270 nan 0.000 0.574 131 S N 0.391 115.812 115.700 -0.466 0.000 2.585 131 S HA 0.185 4.653 4.470 -0.003 0.000 0.273 131 S C 0.771 174.953 174.600 -0.697 0.000 1.339 131 S CA -0.469 56.934 58.200 -1.328 0.000 1.028 131 S CB 1.155 63.687 63.200 -1.113 0.000 0.906 131 S HN 0.271 nan 8.310 nan 0.000 0.528 132 T N 0.584 114.728 114.554 -0.683 0.000 2.828 132 T HA 0.401 4.750 4.350 -0.003 0.000 0.290 132 T C -0.393 174.230 174.700 -0.128 0.000 1.019 132 T CA -0.896 61.087 62.100 -0.195 0.000 1.031 132 T CB 0.081 68.955 68.868 0.009 0.000 1.001 132 T HN 0.695 nan 8.240 nan 0.000 0.531 133 N N 0.343 119.013 118.700 -0.051 0.000 2.296 133 N HA 0.502 5.240 4.740 -0.003 0.000 0.294 133 N C -0.608 174.898 175.510 -0.006 0.000 1.033 133 N CA -0.579 52.461 53.050 -0.017 0.000 0.839 133 N CB 2.133 40.594 38.487 -0.043 0.000 1.395 133 N HN 0.995 nan 8.380 nan 0.000 0.479 134 A N 0.359 123.187 122.820 0.014 0.000 2.511 134 A HA 0.465 4.783 4.320 -0.003 0.000 0.242 134 A C 1.326 178.910 177.584 0.000 0.000 1.069 134 A CA 0.951 52.997 52.037 0.015 0.000 0.763 134 A CB -0.435 18.580 19.000 0.025 0.000 1.001 134 A HN 1.004 nan 8.150 nan 0.000 0.498 135 G N 0.448 109.248 108.800 -0.000 0.000 2.162 135 G HA2 -0.066 3.893 3.960 -0.003 0.000 0.260 135 G HA3 -0.066 3.893 3.960 -0.003 0.000 0.260 135 G C 0.425 175.315 174.900 -0.018 0.000 0.976 135 G CA 1.139 46.235 45.100 -0.007 0.000 0.655 135 G HN 2.073 nan 8.290 nan 0.000 0.533 136 T N -2.022 112.518 114.554 -0.022 0.000 2.821 136 T HA 0.581 4.929 4.350 -0.003 0.000 0.306 136 T C 1.386 176.073 174.700 -0.023 0.000 1.313 136 T CA 1.119 63.201 62.100 -0.030 0.000 1.012 136 T CB 1.012 69.845 68.868 -0.058 0.000 1.298 136 T HN 0.820 nan 8.240 nan 0.000 0.502 137 T N -0.505 114.039 114.554 -0.018 0.000 3.081 137 T HA 0.174 4.522 4.350 -0.003 0.000 0.255 137 T C 1.125 175.818 174.700 -0.011 0.000 1.113 137 T CA 0.063 62.157 62.100 -0.009 0.000 1.082 137 T CB -0.783 68.085 68.868 -0.001 0.000 0.939 137 T HN 0.587 nan 8.240 nan 0.000 0.506 138 c N 2.754 121.342 118.600 -0.020 0.000 2.657 138 c HA 0.419 4.987 4.570 -0.003 0.000 0.420 138 c C 0.570 174.660 174.090 -0.001 0.000 1.323 138 c CA -0.974 55.351 56.329 -0.007 0.000 1.894 138 c CB -0.951 41.530 42.510 -0.049 0.000 2.681 138 c HN 0.471 nan 8.230 nan 0.000 0.613 139 I N 2.719 123.333 120.570 0.075 0.000 2.441 139 I HA 0.674 4.842 4.170 -0.003 0.000 0.295 139 I C 0.576 176.827 176.117 0.224 0.000 0.994 139 I CA 0.632 61.980 61.300 0.081 0.000 1.144 139 I CB 0.644 38.634 38.000 -0.016 0.000 1.314 139 I HN 1.024 nan 8.210 nan 0.000 0.445 140 G N 4.098 112.981 108.800 0.138 0.000 2.697 140 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.686 140 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.686 140 G C -0.725 174.307 174.900 0.220 0.000 1.179 140 G CA -0.962 44.261 45.100 0.205 0.000 0.765 140 G HN 0.633 nan 8.290 nan 0.000 0.649 141 T N 1.444 116.097 114.554 0.164 0.000 2.856 141 T HA 0.524 4.872 4.350 -0.003 0.000 0.283 141 T C -0.390 174.367 174.700 0.095 0.000 1.008 141 T CA -0.391 61.794 62.100 0.142 0.000 0.997 141 T CB 1.814 70.679 68.868 -0.006 0.000 0.992 141 T HN 0.721 nan 8.240 nan 0.000 0.454 142 D N 3.585 124.042 120.400 0.095 0.000 2.338 142 D HA 0.143 4.782 4.640 -0.003 0.000 0.255 142 D C -1.149 175.278 176.300 0.212 0.000 1.237 142 D CA -2.146 51.953 54.000 0.165 0.000 0.883 142 D CB 1.357 42.252 40.800 0.158 0.000 1.087 142 D HN 0.109 nan 8.370 nan 0.000 0.485 143 P HA -0.128 nan 4.420 nan 0.000 0.218 143 P C 0.714 178.340 177.300 0.543 0.000 1.149 143 P CA 0.678 63.920 63.100 0.237 0.000 0.817 143 P CB 0.377 32.095 31.700 0.030 0.000 0.785 144 N N -0.396 118.669 118.700 0.608 0.000 2.362 144 N HA 0.011 4.749 4.740 -0.003 0.000 0.204 144 N C 0.923 176.679 175.510 0.410 0.000 1.166 144 N CA 0.106 53.499 53.050 0.572 0.000 0.831 144 N CB -0.256 38.493 38.487 0.437 0.000 1.008 144 N HN -0.124 nan 8.380 nan 0.000 0.472 145 R N -0.869 119.839 120.500 0.347 0.000 2.535 145 R HA 0.231 4.569 4.340 -0.003 0.000 0.323 145 R C 0.373 176.836 176.300 0.271 0.000 0.979 145 R CA -0.053 56.181 56.100 0.223 0.000 1.120 145 R CB -0.301 30.054 30.300 0.092 0.000 1.306 145 R HN 0.268 nan 8.270 nan 0.000 0.540 146 N N -0.024 118.874 118.700 0.331 0.000 2.203 146 N HA 0.117 4.855 4.740 -0.003 0.000 0.207 146 N C -0.708 174.776 175.510 -0.044 0.000 1.130 146 N CA -0.029 53.128 53.050 0.177 0.000 0.861 146 N CB 0.458 38.926 38.487 -0.031 0.000 1.005 146 N HN -0.114 nan 8.380 nan 0.000 0.507 147 F N 0.558 120.580 119.950 0.120 0.000 2.408 147 F HA 0.225 4.751 4.527 -0.003 0.000 0.325 147 F C 1.022 176.847 175.800 0.043 0.000 1.082 147 F CA -0.883 57.074 58.000 -0.071 0.000 1.032 147 F CB 0.750 39.696 39.000 -0.090 0.000 1.259 147 F HN -0.150 nan 8.300 nan 0.000 0.503 148 D N 2.148 122.598 120.400 0.084 0.000 2.688 148 D HA 0.319 4.958 4.640 -0.003 0.000 0.228 148 D C -0.915 175.578 176.300 0.323 0.000 1.116 148 D CA 0.298 54.401 54.000 0.172 0.000 1.023 148 D CB -0.156 40.717 40.800 0.121 0.000 1.100 148 D HN 0.524 nan 8.370 nan 0.000 0.487 149 A N 0.850 123.807 122.820 0.228 0.000 2.702 149 A HA 0.544 4.862 4.320 -0.003 0.000 0.305 149 A C 0.960 178.262 177.584 -0.469 0.000 1.213 149 A CA -0.220 51.796 52.037 -0.035 0.000 0.745 149 A CB 0.654 19.823 19.000 0.282 0.000 1.161 149 A HN 0.306 nan 8.150 nan 0.000 0.445 150 G N 0.926 109.326 108.800 -0.666 0.000 2.341 150 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.292 150 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.292 150 G C 0.270 175.112 174.900 -0.097 0.000 1.021 150 G CA 0.597 45.428 45.100 -0.449 0.000 0.905 150 G HN 1.676 nan 8.290 nan 0.000 0.508 151 W N -0.972 120.245 121.300 -0.139 0.000 2.476 151 W HA 0.241 4.899 4.660 -0.003 0.000 0.338 151 W C 1.313 177.804 176.519 -0.047 0.000 1.328 151 W CA 0.744 58.050 57.345 -0.066 0.000 1.300 151 W CB -0.238 29.184 29.460 -0.062 0.000 1.252 151 W HN 0.990 nan 8.180 nan 0.000 0.568 152 c N 4.744 122.843 118.600 -0.836 0.000 4.326 152 c HA -0.315 4.254 4.570 -0.003 0.000 0.284 152 c C 2.105 175.928 174.090 -0.445 0.000 1.419 152 c CA 2.097 57.884 56.329 -0.903 0.000 1.920 152 c CB -2.508 38.970 42.510 -1.720 0.000 1.306 152 c HN 0.941 nan 8.230 nan 0.000 0.786 153 T N -4.180 110.225 114.554 -0.248 0.000 3.067 153 T HA 0.321 4.669 4.350 -0.003 0.000 0.257 153 T C 0.573 175.219 174.700 -0.091 0.000 1.105 153 T CA 1.365 63.387 62.100 -0.131 0.000 1.104 153 T CB 0.417 69.248 68.868 -0.061 0.000 0.925 153 T HN 0.877 nan 8.240 nan 0.000 0.498 154 T N -0.804 113.699 114.554 -0.086 0.000 2.885 154 T HA 0.487 4.836 4.350 -0.003 0.000 0.322 154 T C 0.442 175.109 174.700 -0.056 0.000 1.387 154 T CA 0.305 62.370 62.100 -0.059 0.000 1.041 154 T CB 0.952 69.797 68.868 -0.037 0.000 1.287 154 T HN 0.820 nan 8.240 nan 0.000 0.491 155 G N 1.350 110.114 108.800 -0.060 0.000 2.258 155 G HA2 0.167 4.126 3.960 -0.003 0.000 0.274 155 G HA3 0.167 4.126 3.960 -0.003 0.000 0.274 155 G C 0.187 175.043 174.900 -0.074 0.000 1.021 155 G CA 0.492 45.552 45.100 -0.068 0.000 0.798 155 G HN 1.378 nan 8.290 nan 0.000 0.507 156 A N -1.426 121.339 122.820 -0.091 0.000 2.539 156 A HA 0.910 5.229 4.320 -0.003 0.000 0.296 156 A C -0.107 177.420 177.584 -0.095 0.000 1.073 156 A CA 0.514 52.491 52.037 -0.101 0.000 0.700 156 A CB 1.655 20.557 19.000 -0.164 0.000 1.296 156 A HN 1.531 nan 8.150 nan 0.000 0.405 157 S N -0.580 115.092 115.700 -0.046 0.000 2.549 157 S HA 0.545 5.013 4.470 -0.003 0.000 0.297 157 S C 1.022 175.670 174.600 0.079 0.000 1.115 157 S CA 0.334 58.536 58.200 0.003 0.000 1.059 157 S CB 1.008 64.225 63.200 0.029 0.000 1.046 157 S HN 1.424 nan 8.310 nan 0.000 0.506 158 T N -0.045 114.552 114.554 0.070 0.000 3.122 158 T HA 0.212 4.560 4.350 -0.003 0.000 0.250 158 T C 0.015 174.836 174.700 0.202 0.000 1.067 158 T CA -0.231 61.966 62.100 0.162 0.000 0.966 158 T CB -0.143 68.754 68.868 0.048 0.000 1.002 158 T HN 0.469 nan 8.240 nan 0.000 0.542 159 D N 2.489 122.925 120.400 0.060 0.000 2.280 159 D HA 0.275 4.913 4.640 -0.003 0.000 0.236 159 D C -1.682 174.300 176.300 -0.530 0.000 1.082 159 D CA -2.496 51.398 54.000 -0.177 0.000 0.834 159 D CB 2.418 43.157 40.800 -0.101 0.000 1.100 159 D HN -0.034 nan 8.370 nan 0.000 0.486 160 P HA -0.049 nan 4.420 nan 0.000 0.228 160 P C 1.039 178.081 177.300 -0.431 0.000 1.151 160 P CA 0.447 62.817 63.100 -1.217 0.000 0.770 160 P CB 0.148 31.333 31.700 -0.859 0.000 0.786 161 c N -0.769 117.672 118.600 -0.265 0.000 2.618 161 c HA 0.155 4.723 4.570 -0.003 0.000 0.264 161 c C 0.819 174.856 174.090 -0.088 0.000 1.334 161 c CA -0.061 56.196 56.329 -0.121 0.000 1.731 161 c CB -1.317 41.142 42.510 -0.085 0.000 1.852 161 c HN 0.201 nan 8.230 nan 0.000 0.566 162 D N 0.711 121.054 120.400 -0.095 0.000 2.277 162 D HA 0.152 4.790 4.640 -0.003 0.000 0.250 162 D C 0.977 177.244 176.300 -0.055 0.000 1.032 162 D CA -0.314 53.651 54.000 -0.059 0.000 0.947 162 D CB 0.555 41.334 40.800 -0.036 0.000 1.159 162 D HN 0.073 nan 8.370 nan 0.000 0.460 163 E N -0.202 119.943 120.200 -0.092 0.000 2.268 163 E HA -0.075 4.273 4.350 -0.003 0.000 0.195 163 E C 1.083 177.635 176.600 -0.081 0.000 0.995 163 E CA 0.911 57.225 56.400 -0.145 0.000 0.836 163 E CB -0.122 29.478 29.700 -0.167 0.000 0.763 163 E HN 0.534 nan 8.360 nan 0.000 0.491 164 T N -1.991 112.546 114.554 -0.028 0.000 3.248 164 T HA 0.053 4.402 4.350 -0.003 0.000 0.271 164 T C 0.296 175.034 174.700 0.063 0.000 1.005 164 T CA -0.712 61.391 62.100 0.006 0.000 0.902 164 T CB -0.674 68.174 68.868 -0.033 0.000 1.102 164 T HN -0.082 nan 8.240 nan 0.000 0.548 165 Y N 2.460 122.731 120.300 -0.047 0.000 2.805 165 Y HA 0.143 4.691 4.550 -0.003 0.000 0.331 165 Y C 1.537 177.444 175.900 0.011 0.000 1.241 165 Y CA -1.425 56.658 58.100 -0.029 0.000 1.546 165 Y CB 0.207 38.654 38.460 -0.021 0.000 1.248 165 Y HN 0.559 nan 8.280 nan 0.000 0.559 166 c N 4.371 122.735 118.600 -0.394 0.000 2.626 166 c HA 0.659 5.227 4.570 -0.003 0.000 0.266 166 c C 1.089 174.996 174.090 -0.305 0.000 1.317 166 c CA 0.033 56.170 56.329 -0.319 0.000 1.716 166 c CB -1.544 40.690 42.510 -0.460 0.000 1.819 166 c HN 1.428 nan 8.230 nan 0.000 0.578 167 G N 1.077 109.173 108.800 -1.174 0.000 2.710 167 G HA2 -0.050 3.908 3.960 -0.003 0.000 0.668 167 G HA3 -0.050 3.908 3.960 -0.003 0.000 0.668 167 G C 0.489 175.310 174.900 -0.132 0.000 1.320 167 G CA 0.292 44.969 45.100 -0.705 0.000 0.860 167 G HN 1.217 nan 8.290 nan 0.000 0.538 168 S N -0.644 115.076 115.700 0.033 0.000 2.489 168 S HA 0.599 5.067 4.470 -0.003 0.000 0.228 168 S C 1.050 175.658 174.600 0.014 0.000 0.995 168 S CA 1.685 59.964 58.200 0.132 0.000 0.934 168 S CB 0.147 63.394 63.200 0.078 0.000 0.771 168 S HN 2.524 nan 8.310 nan 0.000 0.522 169 A N 0.082 122.751 122.820 -0.253 0.000 2.549 169 A HA 0.720 5.038 4.320 -0.003 0.000 0.291 169 A C -0.535 176.416 177.584 -1.056 0.000 1.034 169 A CA -0.574 50.882 52.037 -0.969 0.000 0.655 169 A CB -0.092 18.558 19.000 -0.583 0.000 1.299 169 A HN 1.073 nan 8.150 nan 0.000 0.427 170 A N 0.450 122.304 122.820 -1.610 0.000 2.565 170 A HA 0.463 4.782 4.320 -0.003 0.000 0.237 170 A C 0.749 177.972 177.584 -0.602 0.000 1.053 170 A CA 1.371 52.810 52.037 -0.997 0.000 0.755 170 A CB -0.750 17.790 19.000 -0.767 0.000 0.980 170 A HN 1.564 nan 8.150 nan 0.000 0.506 171 E N 0.612 120.487 120.200 -0.542 0.000 2.791 171 E HA -0.252 4.096 4.350 -0.003 0.000 0.271 171 E C 1.201 177.599 176.600 -0.336 0.000 1.044 171 E CA 0.761 56.867 56.400 -0.490 0.000 0.814 171 E CB -1.958 27.463 29.700 -0.465 0.000 1.400 171 E HN 1.076 nan 8.360 nan 0.000 0.423 172 S N -0.573 114.947 115.700 -0.299 0.000 2.447 172 S HA -0.098 4.370 4.470 -0.003 0.000 0.233 172 S C 0.798 175.312 174.600 -0.142 0.000 1.006 172 S CA 0.535 58.617 58.200 -0.197 0.000 0.957 172 S CB 0.247 63.347 63.200 -0.166 0.000 0.773 172 S HN 0.174 nan 8.310 nan 0.000 0.507 173 E N 1.658 121.756 120.200 -0.170 0.000 2.283 173 E HA 0.289 4.637 4.350 -0.003 0.000 0.278 173 E C 0.509 177.040 176.600 -0.116 0.000 1.027 173 E CA -0.242 56.086 56.400 -0.119 0.000 0.843 173 E CB 1.028 30.650 29.700 -0.129 0.000 1.062 173 E HN 0.358 nan 8.360 nan 0.000 0.401 174 K N 1.838 122.215 120.400 -0.038 0.000 2.103 174 K HA -0.210 4.108 4.320 -0.003 0.000 0.207 174 K C 1.407 177.962 176.600 -0.074 0.000 1.048 174 K CA 1.519 57.783 56.287 -0.038 0.000 0.930 174 K CB 0.150 32.661 32.500 0.017 0.000 0.716 174 K HN 0.338 nan 8.250 nan 0.000 0.444 175 E N -0.287 119.863 120.200 -0.083 0.000 2.072 175 E HA -0.128 4.220 4.350 -0.003 0.000 0.190 175 E C 2.111 178.627 176.600 -0.140 0.000 0.982 175 E CA 1.814 58.151 56.400 -0.106 0.000 0.803 175 E CB -0.293 29.334 29.700 -0.121 0.000 0.755 175 E HN 0.439 nan 8.360 nan 0.000 0.453 176 T N -0.583 113.836 114.554 -0.225 0.000 2.857 176 T HA -0.102 4.247 4.350 -0.003 0.000 0.266 176 T C 1.880 176.333 174.700 -0.410 0.000 1.048 176 T CA 1.229 63.102 62.100 -0.378 0.000 1.139 176 T CB -0.126 68.305 68.868 -0.730 0.000 0.874 176 T HN -0.062 nan 8.240 nan 0.000 0.455 177 K N 2.536 122.743 120.400 -0.323 0.000 2.057 177 K HA 0.166 4.484 4.320 -0.003 0.000 0.207 177 K C 2.396 178.922 176.600 -0.124 0.000 1.049 177 K CA 1.572 57.713 56.287 -0.245 0.000 0.931 177 K CB -1.110 31.281 32.500 -0.182 0.000 0.714 177 K HN 0.404 nan 8.250 nan 0.000 0.440 178 A N 0.867 123.642 122.820 -0.074 0.000 1.902 178 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 178 A C 2.306 179.937 177.584 0.080 0.000 1.181 178 A CA 1.607 53.647 52.037 0.005 0.000 0.623 178 A CB -0.734 18.264 19.000 -0.003 0.000 0.818 178 A HN 0.428 nan 8.150 nan 0.000 0.443 179 L N -0.781 120.490 121.223 0.081 0.000 2.027 179 L HA -0.080 4.258 4.340 -0.003 0.000 0.206 179 L C 2.796 179.765 176.870 0.165 0.000 1.074 179 L CA 1.527 56.483 54.840 0.193 0.000 0.745 179 L CB -0.388 41.842 42.059 0.284 0.000 0.898 179 L HN 0.367 nan 8.230 nan 0.000 0.433 180 A N -0.339 122.497 122.820 0.025 0.000 1.908 180 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 180 A C 1.899 179.547 177.584 0.106 0.000 1.181 180 A CA 2.060 54.036 52.037 -0.102 0.000 0.627 180 A CB -0.792 17.918 19.000 -0.483 0.000 0.818 180 A HN 0.522 nan 8.150 nan 0.000 0.445 181 D N -1.201 119.234 120.400 0.059 0.000 2.097 181 D HA -0.137 4.501 4.640 -0.003 0.000 0.195 181 D C 1.627 177.990 176.300 0.106 0.000 0.989 181 D CA 1.326 55.371 54.000 0.075 0.000 0.827 181 D CB -0.442 40.388 40.800 0.050 0.000 0.966 181 D HN 0.471 nan 8.370 nan 0.000 0.456 182 F N 1.217 121.188 119.950 0.035 0.000 2.102 182 F HA -0.123 4.402 4.527 -0.003 0.000 0.298 182 F C 2.212 178.020 175.800 0.013 0.000 1.105 182 F CA 1.214 59.231 58.000 0.028 0.000 1.239 182 F CB -0.218 38.822 39.000 0.066 0.000 0.991 182 F HN -0.115 nan 8.300 nan 0.000 0.474 183 I N -0.143 120.499 120.570 0.121 0.000 2.226 183 I HA -0.283 3.886 4.170 -0.003 0.000 0.245 183 I C 2.559 178.663 176.117 -0.021 0.000 1.100 183 I CA 1.298 62.605 61.300 0.012 0.000 1.374 183 I CB -0.495 37.559 38.000 0.089 0.000 1.057 183 I HN 0.093 nan 8.210 nan 0.000 0.413 184 R N 1.035 121.590 120.500 0.091 0.000 2.096 184 R HA -0.143 4.195 4.340 -0.003 0.000 0.235 184 R C 1.787 178.057 176.300 -0.050 0.000 1.127 184 R CA 1.480 57.611 56.100 0.052 0.000 0.968 184 R CB -0.093 30.286 30.300 0.131 0.000 0.861 184 R HN 0.348 nan 8.270 nan 0.000 0.440 185 N N 0.200 118.830 118.700 -0.117 0.000 2.515 185 N HA -0.035 4.703 4.740 -0.003 0.000 0.185 185 N C -0.589 174.792 175.510 -0.214 0.000 1.109 185 N CA 0.640 53.597 53.050 -0.155 0.000 0.903 185 N CB 0.226 38.610 38.487 -0.171 0.000 0.969 185 N HN 0.152 nan 8.380 nan 0.000 0.450 186 N N 0.080 118.621 118.700 -0.265 0.000 2.623 186 N HA 0.031 4.770 4.740 -0.003 0.000 0.256 186 N C 0.263 175.727 175.510 -0.077 0.000 1.045 186 N CA 0.111 53.033 53.050 -0.215 0.000 0.863 186 N CB 1.660 39.891 38.487 -0.427 0.000 1.182 186 N HN 0.007 nan 8.380 nan 0.000 0.523 187 S N 1.019 116.710 115.700 -0.015 0.000 2.408 187 S HA -0.372 4.097 4.470 -0.003 0.000 0.255 187 S C 1.556 176.175 174.600 0.030 0.000 1.360 187 S CA 2.438 60.639 58.200 0.001 0.000 1.631 187 S CB -1.278 61.921 63.200 -0.001 0.000 2.214 187 S HN 0.635 nan 8.310 nan 0.000 0.732 188 S N 1.109 116.845 115.700 0.060 0.000 2.497 188 S HA 0.451 4.920 4.470 -0.003 0.000 0.221 188 S C 0.686 175.371 174.600 0.142 0.000 1.037 188 S CA 0.073 58.333 58.200 0.101 0.000 0.920 188 S CB -0.393 62.893 63.200 0.144 0.000 0.800 188 S HN 0.672 nan 8.310 nan 0.000 0.505 189 I N 2.865 123.538 120.570 0.171 0.000 2.436 189 I HA 0.215 4.383 4.170 -0.003 0.000 0.289 189 I C 0.870 177.090 176.117 0.172 0.000 1.083 189 I CA -0.402 61.038 61.300 0.234 0.000 1.372 189 I CB 0.959 39.127 38.000 0.280 0.000 1.408 189 I HN 0.094 nan 8.210 nan 0.000 0.516 190 K N 4.994 125.508 120.400 0.190 0.000 2.367 190 K HA 0.410 4.729 4.320 -0.003 0.000 0.195 190 K C 0.136 176.914 176.600 0.296 0.000 1.060 190 K CA 0.204 56.611 56.287 0.199 0.000 1.022 190 K CB 0.902 33.502 32.500 0.167 0.000 0.894 190 K HN 0.651 nan 8.250 nan 0.000 0.540 191 A N 0.577 123.582 122.820 0.309 0.000 2.549 191 A HA 0.573 4.891 4.320 -0.003 0.000 0.297 191 A C -2.043 175.799 177.584 0.430 0.000 1.061 191 A CA -0.656 51.608 52.037 0.377 0.000 0.690 191 A CB 1.182 20.399 19.000 0.361 0.000 1.287 191 A HN 0.134 nan 8.150 nan 0.000 0.402 192 Y N 2.068 122.544 120.300 0.293 0.000 2.331 192 Y HA 0.717 5.266 4.550 -0.003 0.000 0.334 192 Y C -1.458 174.655 175.900 0.355 0.000 0.960 192 Y CA -0.986 57.311 58.100 0.328 0.000 1.130 192 Y CB 1.345 39.931 38.460 0.210 0.000 1.164 192 Y HN 0.587 nan 8.280 nan 0.000 0.458 193 L N 6.262 127.343 121.223 -0.237 0.000 2.376 193 L HA 0.522 4.860 4.340 -0.003 0.000 0.275 193 L C -0.438 176.239 176.870 -0.322 0.000 0.987 193 L CA -0.782 54.000 54.840 -0.097 0.000 0.828 193 L CB 2.168 44.258 42.059 0.051 0.000 1.249 193 L HN 0.619 nan 8.230 nan 0.000 0.409 194 T N 4.362 118.816 114.554 -0.167 0.000 2.809 194 T HA 0.596 4.944 4.350 -0.003 0.000 0.284 194 T C -0.553 174.270 174.700 0.205 0.000 0.992 194 T CA -0.441 61.625 62.100 -0.057 0.000 0.957 194 T CB 0.647 69.466 68.868 -0.082 0.000 0.942 194 T HN 0.247 nan 8.240 nan 0.000 0.439 195 I N 6.277 126.938 120.570 0.151 0.000 2.321 195 I HA 0.442 4.610 4.170 -0.003 0.000 0.291 195 I C 0.615 176.827 176.117 0.157 0.000 0.998 195 I CA -0.500 60.914 61.300 0.189 0.000 1.227 195 I CB 0.820 38.886 38.000 0.111 0.000 1.368 195 I HN 0.711 nan 8.210 nan 0.000 0.466 196 H N 3.291 122.468 119.070 0.179 0.000 2.906 196 H HA 0.682 5.236 4.556 -0.003 0.000 0.337 196 H C -0.427 175.058 175.328 0.261 0.000 1.257 196 H CA -0.658 55.528 56.048 0.231 0.000 1.192 196 H CB 2.630 32.522 29.762 0.217 0.000 1.912 196 H HN 0.620 nan 8.280 nan 0.000 0.573 197 S N -0.052 115.928 115.700 0.467 0.000 2.607 197 S HA 0.536 5.005 4.470 -0.003 0.000 0.273 197 S C -1.412 173.456 174.600 0.446 0.000 1.148 197 S CA -0.863 57.586 58.200 0.415 0.000 0.833 197 S CB 1.904 65.372 63.200 0.446 0.000 1.130 197 S HN 0.621 nan 8.310 nan 0.000 0.470 198 Y N -1.539 118.857 120.300 0.158 0.000 2.686 198 Y HA 0.929 5.477 4.550 -0.003 0.000 0.330 198 Y C 0.760 176.631 175.900 -0.050 0.000 1.082 198 Y CA -0.904 57.209 58.100 0.021 0.000 1.158 198 Y CB 1.275 39.682 38.460 -0.089 0.000 1.333 198 Y HN 0.740 nan 8.280 nan 0.000 0.519 199 S N -1.751 113.941 115.700 -0.013 0.000 4.575 199 S HA -0.113 4.355 4.470 -0.003 0.000 0.051 199 S C -0.595 173.858 174.600 -0.246 0.000 0.854 199 S CA 0.068 58.185 58.200 -0.138 0.000 1.004 199 S CB -0.876 62.176 63.200 -0.246 0.000 0.457 199 S HN 0.793 nan 8.310 nan 0.000 0.794 200 Q N 0.399 119.952 119.800 -0.411 0.000 2.453 200 Q HA -0.147 4.191 4.340 -0.003 0.000 0.350 200 Q C -0.670 174.737 176.000 -0.987 0.000 1.447 200 Q CA 1.096 56.217 55.803 -1.136 0.000 0.968 200 Q CB -1.166 27.068 28.738 -0.840 0.000 1.175 200 Q HN 0.615 nan 8.270 nan 0.000 0.354 201 M N 0.841 120.112 119.600 -0.548 0.000 2.550 201 M HA 0.606 5.084 4.480 -0.003 0.000 0.292 201 M C -0.604 175.696 176.300 0.000 0.000 1.221 201 M CA -0.793 54.414 55.300 -0.155 0.000 0.873 201 M CB 2.163 34.656 32.600 -0.179 0.000 1.727 201 M HN 0.154 nan 8.290 nan 0.000 0.459 202 I N 3.554 124.105 120.570 -0.030 0.000 2.382 202 I HA 0.366 4.534 4.170 -0.003 0.000 0.286 202 I C -1.132 174.926 176.117 -0.098 0.000 1.002 202 I CA -0.810 60.322 61.300 -0.279 0.000 1.135 202 I CB 1.174 38.863 38.000 -0.518 0.000 1.288 202 I HN 0.328 nan 8.210 nan 0.000 0.448 203 L N 7.156 128.325 121.223 -0.090 0.000 2.331 203 L HA 0.539 4.877 4.340 -0.003 0.000 0.275 203 L C -0.349 176.564 176.870 0.071 0.000 1.022 203 L CA -0.739 54.032 54.840 -0.114 0.000 0.812 203 L CB 1.044 42.989 42.059 -0.191 0.000 1.257 203 L HN 0.479 nan 8.230 nan 0.000 0.435 204 Y N -0.034 120.268 120.300 0.002 0.000 2.665 204 Y HA 0.809 5.357 4.550 -0.003 0.000 0.336 204 Y C -2.800 172.939 175.900 -0.269 0.000 1.085 204 Y CA -3.437 54.575 58.100 -0.148 0.000 1.096 204 Y CB 0.062 38.415 38.460 -0.178 0.000 1.301 204 Y HN 0.357 nan 8.280 nan 0.000 0.493 205 P HA 0.112 nan 4.420 nan 0.000 0.270 205 P C -1.453 175.638 177.300 -0.349 0.000 1.223 205 P CA 0.390 63.171 63.100 -0.531 0.000 0.785 205 P CB 0.308 31.270 31.700 -1.231 0.000 0.923 206 Y N -0.535 119.625 120.300 -0.233 0.000 2.487 206 Y HA 0.313 4.862 4.550 -0.003 0.000 0.337 206 Y C 1.626 177.354 175.900 -0.287 0.000 1.076 206 Y CA 0.173 58.078 58.100 -0.325 0.000 1.115 206 Y CB 1.736 39.881 38.460 -0.525 0.000 1.235 206 Y HN 0.242 nan 8.280 nan 0.000 0.468 207 S N -0.109 115.554 115.700 -0.062 0.000 2.514 207 S HA -0.075 4.393 4.470 -0.003 0.000 0.223 207 S C 1.290 175.866 174.600 -0.040 0.000 1.046 207 S CA 0.033 58.192 58.200 -0.068 0.000 0.914 207 S CB -0.087 63.100 63.200 -0.021 0.000 0.807 207 S HN 0.779 nan 8.310 nan 0.000 0.497 208 Y N 1.988 122.308 120.300 0.034 0.000 2.583 208 Y HA 0.496 5.044 4.550 -0.003 0.000 0.293 208 Y C 0.236 176.074 175.900 -0.103 0.000 1.157 208 Y CA -0.177 57.914 58.100 -0.015 0.000 1.315 208 Y CB -0.336 38.155 38.460 0.052 0.000 1.021 208 Y HN 0.104 nan 8.280 nan 0.000 0.536 209 D N -2.375 117.826 120.400 -0.331 0.000 2.622 209 D HA 0.210 4.848 4.640 -0.003 0.000 0.255 209 D C -0.637 175.465 176.300 -0.330 0.000 1.246 209 D CA -0.793 53.020 54.000 -0.311 0.000 0.795 209 D CB 0.411 41.049 40.800 -0.270 0.000 1.369 209 D HN -0.051 nan 8.370 nan 0.000 0.425 210 Y N 0.357 120.603 120.300 -0.090 0.000 2.529 210 Y HA 0.087 4.636 4.550 -0.003 0.000 0.290 210 Y C 0.926 176.787 175.900 -0.064 0.000 1.177 210 Y CA -0.100 57.962 58.100 -0.063 0.000 1.305 210 Y CB 0.165 38.602 38.460 -0.039 0.000 1.047 210 Y HN 0.174 nan 8.280 nan 0.000 0.522 211 K N 1.066 121.465 120.400 -0.001 0.000 2.380 211 K HA 0.192 4.510 4.320 -0.003 0.000 0.267 211 K C -0.738 175.905 176.600 0.072 0.000 0.990 211 K CA -0.006 56.265 56.287 -0.027 0.000 0.946 211 K CB 0.720 33.118 32.500 -0.170 0.000 0.937 211 K HN 0.132 nan 8.250 nan 0.000 0.491 212 L N 2.569 123.861 121.223 0.116 0.000 2.331 212 L HA 0.441 4.779 4.340 -0.003 0.000 0.275 212 L C -1.931 175.061 176.870 0.204 0.000 1.022 212 L CA -2.724 52.218 54.840 0.170 0.000 0.812 212 L CB 1.590 43.715 42.059 0.110 0.000 1.257 212 L HN 0.714 nan 8.230 nan 0.000 0.435 213 P HA -0.023 nan 4.420 nan 0.000 0.272 213 P C 0.237 177.576 177.300 0.066 0.000 1.223 213 P CA -0.190 62.912 63.100 0.002 0.000 0.784 213 P CB 0.828 32.159 31.700 -0.616 0.000 0.923 214 E N 3.198 123.490 120.200 0.153 0.000 2.130 214 E HA -0.233 4.115 4.350 -0.003 0.000 0.196 214 E C 0.535 177.163 176.600 0.048 0.000 0.998 214 E CA 1.834 58.294 56.400 0.100 0.000 0.806 214 E CB -0.384 29.380 29.700 0.106 0.000 0.738 214 E HN 0.707 nan 8.360 nan 0.000 0.459 215 N N -0.230 118.487 118.700 0.029 0.000 2.451 215 N HA 0.038 4.776 4.740 -0.003 0.000 0.264 215 N C 0.739 176.184 175.510 -0.109 0.000 1.167 215 N CA 0.244 53.279 53.050 -0.026 0.000 0.898 215 N CB -0.284 38.181 38.487 -0.036 0.000 1.176 215 N HN 0.176 nan 8.380 nan 0.000 0.507 216 N N 0.391 119.030 118.700 -0.102 0.000 2.309 216 N HA -0.165 4.573 4.740 -0.003 0.000 0.182 216 N C 1.783 177.200 175.510 -0.154 0.000 1.018 216 N CA 0.876 53.823 53.050 -0.171 0.000 0.876 216 N CB 0.006 38.487 38.487 -0.011 0.000 0.972 216 N HN 0.305 nan 8.380 nan 0.000 0.434 217 A N 0.981 123.765 122.820 -0.060 0.000 1.877 217 A HA -0.210 4.109 4.320 -0.003 0.000 0.216 217 A C 2.212 179.761 177.584 -0.058 0.000 1.186 217 A CA 1.553 53.573 52.037 -0.028 0.000 0.620 217 A CB -0.869 18.136 19.000 0.008 0.000 0.822 217 A HN 0.547 nan 8.150 nan 0.000 0.443 218 E N -0.116 120.051 120.200 -0.055 0.000 2.077 218 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 218 E C 1.955 178.486 176.600 -0.116 0.000 0.989 218 E CA 1.131 57.511 56.400 -0.035 0.000 0.800 218 E CB -0.201 29.528 29.700 0.049 0.000 0.746 218 E HN 0.635 nan 8.360 nan 0.000 0.452 219 L N 1.068 122.150 121.223 -0.234 0.000 2.093 219 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 219 L C 2.699 179.328 176.870 -0.401 0.000 1.085 219 L CA 0.981 55.603 54.840 -0.363 0.000 0.755 219 L CB -0.692 40.852 42.059 -0.859 0.000 0.904 219 L HN 0.297 nan 8.230 nan 0.000 0.435 220 N N 0.454 118.926 118.700 -0.381 0.000 2.120 220 N HA -0.192 4.546 4.740 -0.003 0.000 0.188 220 N C 1.552 177.007 175.510 -0.092 0.000 1.024 220 N CA 1.313 54.350 53.050 -0.021 0.000 0.852 220 N CB 0.032 38.601 38.487 0.136 0.000 1.003 220 N HN 0.348 nan 8.380 nan 0.000 0.424 221 N N 1.242 119.875 118.700 -0.111 0.000 2.188 221 N HA -0.130 4.608 4.740 -0.003 0.000 0.184 221 N C 1.737 177.111 175.510 -0.226 0.000 1.018 221 N CA 0.419 53.389 53.050 -0.132 0.000 0.858 221 N CB -0.492 37.955 38.487 -0.066 0.000 0.989 221 N HN 0.259 nan 8.380 nan 0.000 0.426 222 L N 1.170 122.239 121.223 -0.257 0.000 2.027 222 L HA 0.042 4.380 4.340 -0.003 0.000 0.206 222 L C 2.076 178.720 176.870 -0.378 0.000 1.074 222 L CA 1.471 56.115 54.840 -0.327 0.000 0.745 222 L CB -1.053 40.820 42.059 -0.310 0.000 0.898 222 L HN 0.105 nan 8.230 nan 0.000 0.433 223 A N -0.589 122.012 122.820 -0.366 0.000 1.902 223 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 223 A C 2.454 179.578 177.584 -0.765 0.000 1.181 223 A CA 1.890 53.627 52.037 -0.501 0.000 0.623 223 A CB -0.610 18.294 19.000 -0.159 0.000 0.818 223 A HN 0.505 nan 8.150 nan 0.000 0.443 224 K N -0.279 119.548 120.400 -0.955 0.000 2.057 224 K HA -0.080 4.238 4.320 -0.003 0.000 0.207 224 K C 2.086 178.347 176.600 -0.566 0.000 1.049 224 K CA 1.256 56.920 56.287 -1.039 0.000 0.931 224 K CB -0.313 31.798 32.500 -0.649 0.000 0.714 224 K HN 0.359 nan 8.250 nan 0.000 0.440 225 A N 0.847 123.361 122.820 -0.510 0.000 1.930 225 A HA -0.014 4.304 4.320 -0.003 0.000 0.217 225 A C 2.287 179.375 177.584 -0.826 0.000 1.175 225 A CA 1.576 53.261 52.037 -0.585 0.000 0.627 225 A CB -0.661 18.005 19.000 -0.557 0.000 0.815 225 A HN 0.466 nan 8.150 nan 0.000 0.443 226 A N 0.040 122.397 122.820 -0.771 0.000 1.930 226 A HA 0.021 4.339 4.320 -0.003 0.000 0.217 226 A C 2.299 179.630 177.584 -0.422 0.000 1.175 226 A CA 2.024 53.700 52.037 -0.602 0.000 0.627 226 A CB -1.130 17.635 19.000 -0.392 0.000 0.815 226 A HN 1.109 nan 8.150 nan 0.000 0.443 227 V N -1.665 118.013 119.914 -0.392 0.000 2.453 227 V HA -0.172 3.946 4.120 -0.003 0.000 0.247 227 V C 2.185 178.158 176.094 -0.202 0.000 1.048 227 V CA 2.288 64.427 62.300 -0.268 0.000 1.049 227 V CB -0.889 30.877 31.823 -0.096 0.000 0.672 227 V HN 0.537 nan 8.190 nan 0.000 0.457 228 K N 0.666 120.932 120.400 -0.223 0.000 2.026 228 K HA -0.294 4.025 4.320 -0.003 0.000 0.208 228 K C 2.287 178.787 176.600 -0.167 0.000 1.048 228 K CA 2.251 58.441 56.287 -0.161 0.000 0.929 228 K CB -0.188 32.212 32.500 -0.167 0.000 0.713 228 K HN 0.592 nan 8.250 nan 0.000 0.439 229 E N 1.221 121.274 120.200 -0.245 0.000 2.077 229 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 229 E C 2.035 178.552 176.600 -0.138 0.000 0.989 229 E CA 1.189 57.481 56.400 -0.179 0.000 0.800 229 E CB -0.342 29.227 29.700 -0.217 0.000 0.746 229 E HN 0.397 nan 8.360 nan 0.000 0.452 230 L N -0.297 120.819 121.223 -0.179 0.000 2.079 230 L HA -0.135 4.204 4.340 -0.003 0.000 0.210 230 L C 2.207 179.006 176.870 -0.117 0.000 1.081 230 L CA 1.727 56.463 54.840 -0.174 0.000 0.752 230 L CB -0.381 41.480 42.059 -0.329 0.000 0.896 230 L HN 0.277 nan 8.230 nan 0.000 0.433 231 A N -0.819 121.945 122.820 -0.093 0.000 2.066 231 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 231 A C 2.264 179.825 177.584 -0.040 0.000 1.157 231 A CA 1.551 53.570 52.037 -0.030 0.000 0.670 231 A CB -1.000 17.995 19.000 -0.008 0.000 0.804 231 A HN 0.636 nan 8.150 nan 0.000 0.453 232 T N -2.322 112.190 114.554 -0.070 0.000 2.929 232 T HA -0.093 4.255 4.350 -0.003 0.000 0.271 232 T C 1.625 176.259 174.700 -0.111 0.000 1.085 232 T CA 1.441 63.500 62.100 -0.069 0.000 1.125 232 T CB -0.267 68.563 68.868 -0.064 0.000 0.874 232 T HN 0.176 nan 8.240 nan 0.000 0.494 233 L N -0.591 120.517 121.223 -0.192 0.000 2.084 233 L HA 0.287 4.625 4.340 -0.003 0.000 0.202 233 L C 1.355 177.936 176.870 -0.481 0.000 1.074 233 L CA 1.458 56.040 54.840 -0.431 0.000 0.757 233 L CB -0.267 41.407 42.059 -0.642 0.000 0.918 233 L HN 0.272 nan 8.230 nan 0.000 0.444 234 Y N -1.321 118.990 120.300 0.017 0.000 2.563 234 Y HA 0.508 5.056 4.550 -0.003 0.000 0.250 234 Y C 1.525 177.440 175.900 0.026 0.000 1.126 234 Y CA -0.231 57.882 58.100 0.022 0.000 1.231 234 Y CB 0.301 38.775 38.460 0.024 0.000 1.288 234 Y HN 0.162 nan 8.280 nan 0.000 0.537 235 G N 0.307 109.185 108.800 0.129 0.000 2.176 235 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.253 235 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.253 235 G C 0.228 175.194 174.900 0.110 0.000 0.979 235 G CA 0.246 45.404 45.100 0.096 0.000 0.641 235 G HN 0.216 nan 8.290 nan 0.000 0.530 236 T N 1.769 116.412 114.554 0.149 0.000 2.867 236 T HA 0.368 4.716 4.350 -0.003 0.000 0.297 236 T C 0.511 175.328 174.700 0.196 0.000 0.989 236 T CA 0.482 62.689 62.100 0.179 0.000 1.159 236 T CB 0.939 69.952 68.868 0.241 0.000 0.928 236 T HN 0.318 nan 8.240 nan 0.000 0.538 237 K N 2.974 123.482 120.400 0.180 0.000 2.234 237 K HA 0.338 4.656 4.320 -0.003 0.000 0.277 237 K C -0.959 175.790 176.600 0.248 0.000 1.038 237 K CA -0.496 55.896 56.287 0.175 0.000 0.888 237 K CB 0.780 33.334 32.500 0.090 0.000 1.091 237 K HN 0.485 nan 8.250 nan 0.000 0.467 238 Y N 0.545 120.858 120.300 0.021 0.000 2.457 238 Y HA 0.229 4.778 4.550 -0.003 0.000 0.333 238 Y C 0.946 176.863 175.900 0.029 0.000 1.119 238 Y CA -0.696 57.413 58.100 0.015 0.000 1.143 238 Y CB 1.828 40.290 38.460 0.002 0.000 1.230 238 Y HN 0.596 nan 8.280 nan 0.000 0.469 239 T N -0.499 114.110 114.554 0.092 0.000 2.949 239 T HA 0.796 5.144 4.350 -0.003 0.000 0.287 239 T C -1.304 173.428 174.700 0.053 0.000 1.034 239 T CA -0.657 61.441 62.100 -0.002 0.000 1.018 239 T CB 1.807 70.591 68.868 -0.139 0.000 1.135 239 T HN 0.564 nan 8.240 nan 0.000 0.532 240 Y N -2.334 117.929 120.300 -0.063 0.000 2.638 240 Y HA 0.830 5.378 4.550 -0.003 0.000 0.335 240 Y C -0.237 175.593 175.900 -0.117 0.000 1.155 240 Y CA -0.797 57.253 58.100 -0.083 0.000 1.046 240 Y CB 1.125 39.565 38.460 -0.034 0.000 1.303 240 Y HN 1.274 nan 8.280 nan 0.000 0.460 241 G N 0.143 108.885 108.800 -0.098 0.000 2.359 241 G HA2 0.368 4.326 3.960 -0.003 0.000 0.293 241 G HA3 0.368 4.326 3.960 -0.003 0.000 0.293 241 G C -3.597 170.716 174.900 -0.978 0.000 1.300 241 G CA -1.230 43.635 45.100 -0.393 0.000 0.888 241 G HN 0.498 nan 8.290 nan 0.000 0.541 242 P HA 0.236 nan 4.420 nan 0.000 0.268 242 P C 1.252 178.310 177.300 -0.402 0.000 1.205 242 P CA 0.722 63.403 63.100 -0.698 0.000 0.771 242 P CB 0.904 32.443 31.700 -0.269 0.000 0.858 243 G N 2.706 111.307 108.800 -0.333 0.000 2.446 243 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.217 243 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.217 243 G C 1.527 176.303 174.900 -0.207 0.000 1.168 243 G CA 0.982 45.922 45.100 -0.267 0.000 0.771 243 G HN 0.552 nan 8.290 nan 0.000 0.551 244 A N 0.480 123.214 122.820 -0.144 0.000 1.908 244 A HA -0.050 4.268 4.320 -0.003 0.000 0.218 244 A C 2.611 180.227 177.584 0.054 0.000 1.181 244 A CA 2.949 54.923 52.037 -0.105 0.000 0.627 244 A CB -0.907 17.948 19.000 -0.242 0.000 0.818 244 A HN 0.609 nan 8.150 nan 0.000 0.445 245 T N -5.094 109.503 114.554 0.071 0.000 3.051 245 T HA 0.043 4.391 4.350 -0.003 0.000 0.255 245 T C 1.574 176.245 174.700 -0.048 0.000 1.085 245 T CA 1.381 63.524 62.100 0.072 0.000 1.109 245 T CB -0.169 68.724 68.868 0.042 0.000 0.921 245 T HN 0.250 nan 8.240 nan 0.000 0.488 246 T N 0.998 115.475 114.554 -0.128 0.000 2.978 246 T HA 0.397 4.746 4.350 -0.003 0.000 0.262 246 T C 1.514 176.099 174.700 -0.191 0.000 1.063 246 T CA 0.677 62.670 62.100 -0.179 0.000 1.140 246 T CB 0.031 68.753 68.868 -0.244 0.000 0.886 246 T HN 0.435 nan 8.240 nan 0.000 0.470 247 I N -1.098 119.329 120.570 -0.239 0.000 3.685 247 I HA 0.289 4.457 4.170 -0.003 0.000 0.258 247 I C -1.353 174.636 176.117 -0.212 0.000 1.135 247 I CA -0.413 60.691 61.300 -0.327 0.000 1.436 247 I CB 1.357 38.993 38.000 -0.605 0.000 1.670 247 I HN 0.240 nan 8.210 nan 0.000 0.424 248 Y N -1.164 119.096 120.300 -0.068 0.000 2.717 248 Y HA 0.562 5.110 4.550 -0.003 0.000 0.345 248 Y C -3.201 172.653 175.900 -0.077 0.000 1.187 248 Y CA -2.914 55.154 58.100 -0.052 0.000 1.128 248 Y CB -0.732 37.698 38.460 -0.050 0.000 1.360 248 Y HN -0.160 nan 8.280 nan 0.000 0.467 249 P HA 0.551 nan 4.420 nan 0.000 0.271 249 P C -0.973 176.398 177.300 0.119 0.000 1.216 249 P CA 0.450 63.547 63.100 -0.005 0.000 0.776 249 P CB 0.992 32.604 31.700 -0.146 0.000 0.881 250 A N 1.868 124.742 122.820 0.089 0.000 2.534 250 A HA 0.620 4.938 4.320 -0.003 0.000 0.300 250 A C -0.863 176.800 177.584 0.131 0.000 1.054 250 A CA -0.428 51.680 52.037 0.119 0.000 0.858 250 A CB 0.584 19.723 19.000 0.233 0.000 1.333 250 A HN 0.510 nan 8.150 nan 0.000 0.391 251 A N 0.805 123.682 122.820 0.096 0.000 2.264 251 A HA 0.813 5.132 4.320 -0.003 0.000 0.304 251 A C 1.396 179.061 177.584 0.135 0.000 1.100 251 A CA 0.336 52.452 52.037 0.133 0.000 0.839 251 A CB 0.325 19.337 19.000 0.021 0.000 1.121 251 A HN 2.875 nan 8.150 nan 0.000 0.496 252 G N -0.347 108.573 108.800 0.199 0.000 2.132 252 G HA2 0.071 4.029 3.960 -0.003 0.000 0.234 252 G HA3 0.071 4.029 3.960 -0.003 0.000 0.234 252 G C 0.704 175.826 174.900 0.369 0.000 0.989 252 G CA 0.493 45.771 45.100 0.296 0.000 0.676 252 G HN 1.801 nan 8.290 nan 0.000 0.522 253 G N -0.213 108.763 108.800 0.292 0.000 2.476 253 G HA2 0.599 4.557 3.960 -0.003 0.000 0.269 253 G HA3 0.599 4.557 3.960 -0.003 0.000 0.269 253 G C 1.187 176.128 174.900 0.068 0.000 1.195 253 G CA 0.850 46.065 45.100 0.193 0.000 0.843 253 G HN 1.219 nan 8.290 nan 0.000 0.545 254 S N 0.161 115.706 115.700 -0.259 0.000 2.428 254 S HA -0.132 4.337 4.470 -0.003 0.000 0.230 254 S C 1.699 176.185 174.600 -0.190 0.000 1.014 254 S CA 1.492 59.319 58.200 -0.621 0.000 0.957 254 S CB -0.155 62.518 63.200 -0.878 0.000 0.784 254 S HN 0.676 nan 8.310 nan 0.000 0.499 255 D N 2.158 122.579 120.400 0.035 0.000 2.097 255 D HA -0.153 4.485 4.640 -0.003 0.000 0.197 255 D C 1.197 177.546 176.300 0.083 0.000 0.984 255 D CA 1.420 55.515 54.000 0.158 0.000 0.826 255 D CB -0.925 39.960 40.800 0.142 0.000 0.973 255 D HN 0.267 nan 8.370 nan 0.000 0.460 256 D N -0.321 120.155 120.400 0.127 0.000 2.144 256 D HA -0.107 4.531 4.640 -0.003 0.000 0.200 256 D C 1.703 178.196 176.300 0.321 0.000 0.978 256 D CA 0.670 54.810 54.000 0.233 0.000 0.833 256 D CB -0.670 40.424 40.800 0.490 0.000 0.961 256 D HN 0.398 nan 8.370 nan 0.000 0.470 257 W N 1.997 123.359 121.300 0.105 0.000 2.355 257 W HA -0.112 4.547 4.660 -0.003 0.000 0.309 257 W C 2.345 178.848 176.519 -0.027 0.000 1.206 257 W CA 2.286 59.674 57.345 0.073 0.000 1.284 257 W CB -0.371 29.131 29.460 0.070 0.000 1.145 257 W HN -0.047 nan 8.180 nan 0.000 0.502 258 A N -0.613 122.066 122.820 -0.235 0.000 1.902 258 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 258 A C 1.900 179.267 177.584 -0.363 0.000 1.181 258 A CA 1.758 53.476 52.037 -0.530 0.000 0.623 258 A CB -1.623 17.036 19.000 -0.569 0.000 0.818 258 A HN 0.591 nan 8.150 nan 0.000 0.443 259 Y N 0.917 121.060 120.300 -0.263 0.000 2.181 259 Y HA -0.187 4.361 4.550 -0.003 0.000 0.288 259 Y C 1.545 177.324 175.900 -0.201 0.000 1.146 259 Y CA 2.025 59.987 58.100 -0.230 0.000 1.164 259 Y CB -0.093 38.206 38.460 -0.268 0.000 0.982 259 Y HN 0.318 nan 8.280 nan 0.000 0.515 260 D N -0.381 119.972 120.400 -0.078 0.000 2.348 260 D HA -0.115 4.524 4.640 -0.003 0.000 0.216 260 D C 1.598 177.721 176.300 -0.296 0.000 0.970 260 D CA 0.666 54.617 54.000 -0.081 0.000 0.889 260 D CB -0.057 40.820 40.800 0.129 0.000 0.912 260 D HN 0.472 nan 8.370 nan 0.000 0.524 261 Q N -0.694 118.808 119.800 -0.497 0.000 2.451 261 Q HA 0.136 4.475 4.340 -0.003 0.000 0.206 261 Q C 1.311 177.090 176.000 -0.368 0.000 0.947 261 Q CA 0.647 56.145 55.803 -0.508 0.000 0.937 261 Q CB 0.877 29.145 28.738 -0.784 0.000 1.025 261 Q HN 0.352 nan 8.270 nan 0.000 0.511 262 G N 0.903 109.459 108.800 -0.406 0.000 2.168 262 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.197 262 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.197 262 G C 0.130 174.824 174.900 -0.344 0.000 0.997 262 G CA -0.366 44.514 45.100 -0.367 0.000 0.658 262 G HN 0.295 nan 8.290 nan 0.000 0.513 263 I N 1.596 121.964 120.570 -0.337 0.000 2.329 263 I HA 0.198 4.366 4.170 -0.003 0.000 0.295 263 I C 1.462 177.427 176.117 -0.253 0.000 1.109 263 I CA -0.547 60.635 61.300 -0.195 0.000 1.297 263 I CB 1.026 38.977 38.000 -0.082 0.000 1.433 263 I HN -0.131 nan 8.210 nan 0.000 0.509 264 K N 4.758 124.974 120.400 -0.307 0.000 2.366 264 K HA 0.005 4.323 4.320 -0.003 0.000 0.198 264 K C -0.352 175.950 176.600 -0.496 0.000 1.044 264 K CA 0.872 56.879 56.287 -0.466 0.000 0.973 264 K CB -0.038 32.101 32.500 -0.601 0.000 0.767 264 K HN 0.410 nan 8.250 nan 0.000 0.475 265 Y N -0.001 120.320 120.300 0.036 0.000 2.478 265 Y HA 0.295 4.844 4.550 -0.003 0.000 0.329 265 Y C -0.025 175.814 175.900 -0.102 0.000 0.967 265 Y CA -0.747 57.321 58.100 -0.053 0.000 1.255 265 Y CB 1.596 40.141 38.460 0.142 0.000 1.103 265 Y HN -0.281 nan 8.280 nan 0.000 0.497 266 S N 4.536 120.040 115.700 -0.326 0.000 2.672 266 S HA 0.808 5.276 4.470 -0.003 0.000 0.291 266 S C -1.558 172.792 174.600 -0.417 0.000 1.145 266 S CA -0.428 57.705 58.200 -0.111 0.000 1.013 266 S CB 0.204 63.451 63.200 0.079 0.000 1.017 266 S HN 0.350 nan 8.310 nan 0.000 0.487 267 F N 1.736 121.835 119.950 0.248 0.000 2.569 267 F HA 0.432 4.957 4.527 -0.003 0.000 0.312 267 F C 0.373 176.273 175.800 0.166 0.000 1.109 267 F CA -0.609 57.495 58.000 0.174 0.000 0.919 267 F CB 2.368 41.492 39.000 0.206 0.000 1.211 267 F HN 0.301 nan 8.300 nan 0.000 0.446 268 T N 3.598 118.301 114.554 0.248 0.000 2.749 268 T HA 0.475 4.823 4.350 -0.003 0.000 0.287 268 T C -0.793 173.992 174.700 0.142 0.000 0.970 268 T CA -0.235 61.962 62.100 0.161 0.000 0.980 268 T CB 0.085 68.922 68.868 -0.051 0.000 0.924 268 T HN 0.149 nan 8.240 nan 0.000 0.456 269 F N 2.646 122.658 119.950 0.104 0.000 2.408 269 F HA 0.358 4.883 4.527 -0.003 0.000 0.344 269 F C 0.965 176.839 175.800 0.123 0.000 1.112 269 F CA -0.859 57.205 58.000 0.106 0.000 1.096 269 F CB 1.112 40.140 39.000 0.047 0.000 1.129 269 F HN 0.336 nan 8.300 nan 0.000 0.486 270 E N 5.258 125.580 120.200 0.204 0.000 2.114 270 E HA 0.343 4.691 4.350 -0.003 0.000 0.266 270 E C -0.208 176.466 176.600 0.122 0.000 0.896 270 E CA -0.257 56.224 56.400 0.135 0.000 0.750 270 E CB 1.631 31.310 29.700 -0.035 0.000 1.121 270 E HN 0.532 nan 8.360 nan 0.000 0.413 271 L N 1.481 122.831 121.223 0.212 0.000 2.682 271 L HA 0.423 4.761 4.340 -0.003 0.000 0.209 271 L C 1.256 178.208 176.870 0.136 0.000 1.195 271 L CA -0.888 54.090 54.840 0.230 0.000 0.869 271 L CB 0.187 42.381 42.059 0.225 0.000 1.599 271 L HN 0.247 nan 8.230 nan 0.000 0.518 272 R N 0.431 121.026 120.500 0.158 0.000 2.811 272 R HA 0.011 4.349 4.340 -0.003 0.000 0.265 272 R C -0.689 175.696 176.300 0.142 0.000 1.026 272 R CA -0.205 55.964 56.100 0.114 0.000 1.142 272 R CB 0.185 30.553 30.300 0.113 0.000 1.027 272 R HN 0.627 nan 8.270 nan 0.000 0.465 273 D N 0.628 121.071 120.400 0.071 0.000 2.443 273 D HA 0.124 4.762 4.640 -0.003 0.000 0.249 273 D C 0.270 176.617 176.300 0.077 0.000 1.218 273 D CA -0.294 53.729 54.000 0.039 0.000 1.108 273 D CB 0.295 41.107 40.800 0.020 0.000 1.197 273 D HN 0.128 nan 8.370 nan 0.000 0.600 274 K N -1.321 119.093 120.400 0.023 0.000 2.373 274 K HA 0.372 4.690 4.320 -0.003 0.000 0.202 274 K C 0.564 177.197 176.600 0.056 0.000 1.025 274 K CA 0.427 56.759 56.287 0.075 0.000 1.115 274 K CB 1.425 33.928 32.500 0.005 0.000 0.858 274 K HN 0.740 nan 8.250 nan 0.000 0.525 275 G N 1.527 110.209 108.800 -0.198 0.000 2.273 275 G HA2 -0.223 3.736 3.960 -0.003 0.000 0.162 275 G HA3 -0.223 3.736 3.960 -0.003 0.000 0.162 275 G C 0.975 175.679 174.900 -0.328 0.000 1.006 275 G CA 0.150 45.036 45.100 -0.357 0.000 0.704 275 G HN 0.268 nan 8.290 nan 0.000 0.487 276 R N -0.544 119.796 120.500 -0.267 0.000 2.073 276 R HA 0.033 4.372 4.340 -0.003 0.000 0.234 276 R C 1.909 177.897 176.300 -0.521 0.000 1.134 276 R CA 2.140 58.032 56.100 -0.348 0.000 0.952 276 R CB -0.195 29.923 30.300 -0.303 0.000 0.850 276 R HN 0.490 nan 8.270 nan 0.000 0.433 277 Y N -0.864 119.289 120.300 -0.245 0.000 2.498 277 Y HA 0.286 4.835 4.550 -0.003 0.000 0.259 277 Y C 1.508 177.173 175.900 -0.392 0.000 1.086 277 Y CA 0.281 58.238 58.100 -0.238 0.000 1.287 277 Y CB 0.786 39.156 38.460 -0.151 0.000 1.146 277 Y HN 0.447 nan 8.280 nan 0.000 0.523 278 G N 1.119 109.564 108.800 -0.592 0.000 2.591 278 G HA2 -0.392 3.567 3.960 -0.003 0.000 0.298 278 G HA3 -0.392 3.567 3.960 -0.003 0.000 0.298 278 G C 0.612 175.083 174.900 -0.715 0.000 1.195 278 G CA 0.692 44.995 45.100 -1.328 0.000 0.989 278 G HN 0.202 nan 8.290 nan 0.000 0.551 279 F N 0.657 120.507 119.950 -0.167 0.000 2.407 279 F HA 0.242 4.767 4.527 -0.003 0.000 0.299 279 F C 2.113 177.830 175.800 -0.139 0.000 1.097 279 F CA 0.695 58.685 58.000 -0.017 0.000 1.422 279 F CB 0.007 39.010 39.000 0.006 0.000 1.067 279 F HN 0.144 nan 8.300 nan 0.000 0.539 280 I N 1.873 122.437 120.570 -0.010 0.000 3.257 280 I HA 0.105 4.274 4.170 -0.003 0.000 0.325 280 I C -0.044 176.066 176.117 -0.011 0.000 1.287 280 I CA -0.598 60.653 61.300 -0.082 0.000 1.263 280 I CB -1.302 36.657 38.000 -0.068 0.000 1.550 280 I HN -0.070 nan 8.210 nan 0.000 0.505 281 L N 5.248 126.483 121.223 0.020 0.000 2.462 281 L HA 0.282 4.620 4.340 -0.003 0.000 0.272 281 L C -2.007 174.888 176.870 0.041 0.000 1.166 281 L CA -0.880 53.971 54.840 0.018 0.000 0.880 281 L CB 0.058 42.199 42.059 0.137 0.000 1.142 281 L HN 0.093 nan 8.230 nan 0.000 0.473 282 P HA 0.014 nan 4.420 nan 0.000 0.266 282 P C 0.098 177.389 177.300 -0.014 0.000 1.195 282 P CA 0.058 63.062 63.100 -0.161 0.000 0.768 282 P CB 0.452 31.916 31.700 -0.392 0.000 0.838 283 E N 0.945 121.142 120.200 -0.005 0.000 2.267 283 E HA -0.166 4.182 4.350 -0.003 0.000 0.197 283 E C 1.573 178.091 176.600 -0.136 0.000 0.998 283 E CA 1.483 57.778 56.400 -0.175 0.000 0.830 283 E CB -0.206 29.389 29.700 -0.175 0.000 0.751 283 E HN 0.531 nan 8.360 nan 0.000 0.491 284 S N 0.284 115.922 115.700 -0.103 0.000 2.547 284 S HA -0.126 4.342 4.470 -0.003 0.000 0.235 284 S C 1.617 176.151 174.600 -0.109 0.000 0.980 284 S CA 0.673 58.816 58.200 -0.095 0.000 0.941 284 S CB 0.057 63.204 63.200 -0.088 0.000 0.763 284 S HN 0.243 nan 8.310 nan 0.000 0.532 285 Q N -0.249 119.483 119.800 -0.113 0.000 2.247 285 Q HA 0.385 4.723 4.340 -0.003 0.000 0.211 285 Q C 1.488 177.429 176.000 -0.098 0.000 0.861 285 Q CA -0.162 55.577 55.803 -0.107 0.000 0.949 285 Q CB 0.007 28.694 28.738 -0.086 0.000 1.115 285 Q HN 0.565 nan 8.270 nan 0.000 0.507 286 I N 1.133 121.639 120.570 -0.107 0.000 2.127 286 I HA -0.360 3.808 4.170 -0.003 0.000 0.241 286 I C 2.723 178.666 176.117 -0.290 0.000 1.075 286 I CA 1.454 62.678 61.300 -0.127 0.000 1.334 286 I CB -0.283 37.622 38.000 -0.158 0.000 1.040 286 I HN 0.332 nan 8.210 nan 0.000 0.405 287 Q N 1.372 120.994 119.800 -0.298 0.000 2.030 287 Q HA -0.255 4.083 4.340 -0.003 0.000 0.204 287 Q C 2.278 178.036 176.000 -0.402 0.000 0.986 287 Q CA 2.463 57.974 55.803 -0.487 0.000 0.843 287 Q CB -0.182 28.509 28.738 -0.079 0.000 0.904 287 Q HN 0.538 nan 8.270 nan 0.000 0.420 288 A N 0.069 122.739 122.820 -0.250 0.000 1.898 288 A HA -0.128 4.191 4.320 -0.003 0.000 0.216 288 A C 2.296 179.858 177.584 -0.037 0.000 1.181 288 A CA 1.918 53.815 52.037 -0.234 0.000 0.620 288 A CB -0.900 17.737 19.000 -0.605 0.000 0.819 288 A HN 0.531 nan 8.150 nan 0.000 0.442 289 T N -0.745 113.756 114.554 -0.088 0.000 2.708 289 T HA -0.195 4.153 4.350 -0.003 0.000 0.266 289 T C 1.903 176.586 174.700 -0.028 0.000 1.037 289 T CA 1.684 63.785 62.100 0.001 0.000 1.146 289 T CB -0.639 68.247 68.868 0.031 0.000 0.865 289 T HN 0.571 nan 8.240 nan 0.000 0.435 290 C N 0.849 120.025 119.300 -0.206 0.000 2.440 290 C HA 0.029 4.487 4.460 -0.003 0.000 0.278 290 C C 2.807 177.719 174.990 -0.130 0.000 1.295 290 C CA 0.331 59.215 59.018 -0.223 0.000 1.738 290 C CB -0.899 26.241 27.740 -1.000 0.000 1.987 290 C HN 0.567 nan 8.230 nan 0.000 0.492 291 E N 1.281 121.381 120.200 -0.166 0.000 2.051 291 E HA -0.202 4.147 4.350 -0.003 0.000 0.192 291 E C 2.245 178.923 176.600 0.130 0.000 0.991 291 E CA 1.776 58.247 56.400 0.118 0.000 0.799 291 E CB -0.212 29.632 29.700 0.241 0.000 0.748 291 E HN 0.816 nan 8.360 nan 0.000 0.449 292 E N -1.009 119.266 120.200 0.126 0.000 2.106 292 E HA -0.138 4.210 4.350 -0.003 0.000 0.192 292 E C 1.815 178.415 176.600 -0.000 0.000 0.984 292 E CA 1.536 57.963 56.400 0.045 0.000 0.806 292 E CB -0.327 29.437 29.700 0.106 0.000 0.750 292 E HN 0.075 nan 8.360 nan 0.000 0.458 293 T N 1.168 115.718 114.554 -0.006 0.000 2.821 293 T HA -0.076 4.272 4.350 -0.003 0.000 0.267 293 T C 1.823 176.538 174.700 0.025 0.000 1.046 293 T CA 1.256 63.272 62.100 -0.140 0.000 1.139 293 T CB -0.082 68.490 68.868 -0.493 0.000 0.871 293 T HN 0.118 nan 8.240 nan 0.000 0.454 294 M N 0.960 120.739 119.600 0.298 0.000 2.106 294 M HA -0.035 4.443 4.480 -0.003 0.000 0.259 294 M C 2.255 178.693 176.300 0.231 0.000 1.068 294 M CA 1.437 56.971 55.300 0.390 0.000 1.100 294 M CB -1.328 31.496 32.600 0.375 0.000 1.351 294 M HN 0.290 nan 8.290 nan 0.000 0.404 295 L N -0.686 120.618 121.223 0.135 0.000 2.046 295 L HA -0.190 4.149 4.340 -0.003 0.000 0.208 295 L C 2.687 179.623 176.870 0.111 0.000 1.077 295 L CA 1.288 56.188 54.840 0.099 0.000 0.747 295 L CB -0.973 41.100 42.059 0.024 0.000 0.896 295 L HN 0.277 nan 8.230 nan 0.000 0.432 296 A N 0.145 122.996 122.820 0.052 0.000 1.898 296 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 296 A C 2.159 179.825 177.584 0.136 0.000 1.181 296 A CA 1.239 53.312 52.037 0.061 0.000 0.620 296 A CB -0.413 18.617 19.000 0.049 0.000 0.819 296 A HN 0.263 nan 8.150 nan 0.000 0.442 297 I N -0.023 120.593 120.570 0.076 0.000 2.252 297 I HA -0.189 3.979 4.170 -0.003 0.000 0.245 297 I C 2.189 178.425 176.117 0.199 0.000 1.102 297 I CA 1.545 62.888 61.300 0.072 0.000 1.385 297 I CB -1.186 36.867 38.000 0.089 0.000 1.064 297 I HN 0.364 nan 8.210 nan 0.000 0.414 298 K N -0.235 120.330 120.400 0.275 0.000 2.148 298 K HA -0.215 4.103 4.320 -0.003 0.000 0.204 298 K C 2.213 178.979 176.600 0.277 0.000 1.050 298 K CA 1.235 57.746 56.287 0.373 0.000 0.942 298 K CB -0.332 32.419 32.500 0.419 0.000 0.724 298 K HN 0.241 nan 8.250 nan 0.000 0.446 299 Y N 1.339 121.708 120.300 0.116 0.000 2.145 299 Y HA -0.271 4.278 4.550 -0.003 0.000 0.286 299 Y C 2.012 177.951 175.900 0.064 0.000 1.145 299 Y CA 1.215 59.357 58.100 0.069 0.000 1.148 299 Y CB -0.141 38.321 38.460 0.003 0.000 0.981 299 Y HN -0.252 nan 8.280 nan 0.000 0.507 300 V N -0.364 119.695 119.914 0.242 0.000 2.343 300 V HA -0.335 3.784 4.120 -0.003 0.000 0.247 300 V C 2.254 178.370 176.094 0.036 0.000 1.051 300 V CA 2.423 64.810 62.300 0.145 0.000 1.036 300 V CB -1.104 30.810 31.823 0.152 0.000 0.654 300 V HN 0.496 nan 8.190 nan 0.000 0.451 301 T N 0.177 114.714 114.554 -0.028 0.000 2.684 301 T HA -0.227 4.121 4.350 -0.003 0.000 0.267 301 T C 1.873 176.347 174.700 -0.376 0.000 1.036 301 T CA 1.943 63.893 62.100 -0.250 0.000 1.148 301 T CB -0.474 68.115 68.868 -0.465 0.000 0.863 301 T HN 0.486 nan 8.240 nan 0.000 0.436 302 N N 0.261 118.808 118.700 -0.255 0.000 2.104 302 N HA -0.136 4.602 4.740 -0.003 0.000 0.190 302 N C 1.566 177.058 175.510 -0.029 0.000 1.024 302 N CA 1.343 54.408 53.050 0.026 0.000 0.853 302 N CB -0.419 38.159 38.487 0.152 0.000 1.008 302 N HN 0.534 nan 8.380 nan 0.000 0.424 303 Y N 0.221 120.389 120.300 -0.219 0.000 2.163 303 Y HA -0.131 4.417 4.550 -0.003 0.000 0.288 303 Y C 2.153 178.005 175.900 -0.080 0.000 1.136 303 Y CA 1.575 59.586 58.100 -0.150 0.000 1.147 303 Y CB -0.419 37.891 38.460 -0.251 0.000 0.987 303 Y HN -0.071 nan 8.280 nan 0.000 0.509 304 V N 0.568 120.453 119.914 -0.049 0.000 2.343 304 V HA -0.332 3.786 4.120 -0.003 0.000 0.247 304 V C 2.473 178.513 176.094 -0.091 0.000 1.051 304 V CA 2.001 64.198 62.300 -0.171 0.000 1.036 304 V CB -0.825 30.914 31.823 -0.141 0.000 0.654 304 V HN 0.487 nan 8.190 nan 0.000 0.451 305 L N 0.357 121.526 121.223 -0.090 0.000 2.042 305 L HA -0.128 4.210 4.340 -0.003 0.000 0.210 305 L C 2.379 179.217 176.870 -0.053 0.000 1.076 305 L CA 1.823 56.630 54.840 -0.055 0.000 0.749 305 L CB -0.762 41.282 42.059 -0.025 0.000 0.893 305 L HN 0.496 nan 8.230 nan 0.000 0.432 306 G N -2.593 106.159 108.800 -0.081 0.000 2.744 306 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.211 306 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.211 306 G C 0.261 174.930 174.900 -0.385 0.000 1.143 306 G CA 0.110 45.097 45.100 -0.187 0.000 0.788 306 G HN 0.491 nan 8.290 nan 0.000 0.534 307 H N -0.614 118.307 119.070 -0.248 0.000 2.528 307 H HA 0.431 4.985 4.556 -0.003 0.000 0.256 307 H C 0.528 175.825 175.328 -0.051 0.000 1.204 307 H CA -0.604 55.330 56.048 -0.189 0.000 0.955 307 H CB 0.245 29.817 29.762 -0.317 0.000 1.817 307 H HN 0.096 nan 8.280 nan 0.000 0.579 308 L N 0.000 121.233 121.223 0.017 0.000 2.949 308 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 308 L CA 0.000 54.865 54.840 0.041 0.000 0.813 308 L CB 0.000 42.066 42.059 0.012 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502