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 2pj8_1_A DATA FIRST_RESID 6 DATA SEQUENCE GHSYEKYNNW ETIEAWTKQV TSENPDLISR TAIGTTFLGN NIYLLKVGKP DATA SEQUENCE GPNKPAIFMD cGFHAREWIS HAFcQWFVRE AVLTYGYESH MTEFLNKLDF DATA SEQUENCE YVLPVLNIDG YIYTWTKNRM WRKTRSTNAG TTcIGTDPNR NFDAGWcTTG DATA SEQUENCE ASTDPcDETY cGSAAESEKE TKALADFIRN NSSIKAYLTI HSYSQMILYP DATA SEQUENCE YSYDYKLPEN NAELNNLAKA AVKELATLYG TKYTYGPGAT TIYPAAGGSD DATA SEQUENCE DWAYDQGIKY SFTFELRDKG RYGFILPESQ IQATCEETML AIKYVTNYVL DATA SEQUENCE GHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 6 G C 0.000 174.903 174.900 0.004 0.000 0.946 6 G CA 0.000 45.106 45.100 0.011 0.000 0.502 7 H N 0.198 119.227 119.070 -0.068 0.000 2.652 7 H HA 0.646 5.201 4.556 -0.002 0.000 0.349 7 H C -0.686 174.560 175.328 -0.137 0.000 1.099 7 H CA 0.896 56.864 56.048 -0.134 0.000 1.417 7 H CB 1.584 31.255 29.762 -0.151 0.000 1.457 7 H HN 0.515 nan 8.280 nan 0.000 0.568 8 S N 3.780 119.007 115.700 -0.790 0.000 2.541 8 S HA 0.210 4.679 4.470 -0.002 0.000 0.280 8 S C -0.156 174.051 174.600 -0.655 0.000 1.112 8 S CA -0.683 57.232 58.200 -0.476 0.000 0.925 8 S CB 0.719 63.811 63.200 -0.181 0.000 1.067 8 S HN 0.607 nan 8.310 nan 0.000 0.479 9 Y N 1.899 122.074 120.300 -0.208 0.000 2.561 9 Y HA 0.214 4.763 4.550 -0.002 0.000 0.291 9 Y C 1.839 177.822 175.900 0.139 0.000 1.141 9 Y CA 0.575 58.654 58.100 -0.036 0.000 1.303 9 Y CB 0.303 38.736 38.460 -0.046 0.000 1.015 9 Y HN 0.672 nan 8.280 nan 0.000 0.547 10 E N 0.148 120.455 120.200 0.179 0.000 2.496 10 E HA 0.146 4.494 4.350 -0.002 0.000 0.200 10 E C -0.286 176.268 176.600 -0.078 0.000 1.016 10 E CA 0.074 56.542 56.400 0.113 0.000 0.962 10 E CB 0.349 30.137 29.700 0.147 0.000 1.071 10 E HN 0.322 nan 8.360 nan 0.000 0.457 11 K N 0.186 120.499 120.400 -0.146 0.000 2.443 11 K HA 0.365 4.684 4.320 -0.002 0.000 0.251 11 K C -1.185 175.297 176.600 -0.196 0.000 0.972 11 K CA -0.920 55.246 56.287 -0.201 0.000 0.833 11 K CB 1.519 33.969 32.500 -0.085 0.000 1.317 11 K HN -0.113 nan 8.250 nan 0.000 0.441 12 Y N 1.189 121.583 120.300 0.157 0.000 2.402 12 Y HA 0.136 4.684 4.550 -0.002 0.000 0.333 12 Y C 0.453 176.510 175.900 0.262 0.000 1.076 12 Y CA -0.343 57.884 58.100 0.213 0.000 1.299 12 Y CB 0.303 38.949 38.460 0.309 0.000 1.197 12 Y HN 0.300 nan 8.280 nan 0.000 0.517 13 N N 3.046 121.899 118.700 0.255 0.000 2.405 13 N HA 0.145 4.883 4.740 -0.002 0.000 0.299 13 N C -0.563 174.784 175.510 -0.271 0.000 1.075 13 N CA -0.740 52.302 53.050 -0.013 0.000 0.884 13 N CB 1.351 39.757 38.487 -0.135 0.000 1.194 13 N HN 0.670 nan 8.380 nan 0.000 0.491 14 N N 0.294 118.419 118.700 -0.959 0.000 2.354 14 N HA -0.034 4.704 4.740 -0.002 0.000 0.246 14 N C 1.074 176.333 175.510 -0.418 0.000 1.285 14 N CA -0.535 51.638 53.050 -1.462 0.000 0.925 14 N CB 0.962 38.464 38.487 -1.642 0.000 1.174 14 N HN 0.682 nan 8.380 nan 0.000 0.478 15 W N 0.457 121.532 121.300 -0.375 0.000 2.358 15 W HA -0.214 4.444 4.660 -0.002 0.000 0.303 15 W C 0.746 177.238 176.519 -0.046 0.000 1.208 15 W CA 1.563 58.883 57.345 -0.041 0.000 1.274 15 W CB 0.090 29.582 29.460 0.053 0.000 1.138 15 W HN 0.611 nan 8.180 nan 0.000 0.515 16 E N -0.058 120.005 120.200 -0.230 0.000 2.130 16 E HA -0.209 4.139 4.350 -0.002 0.000 0.196 16 E C 2.113 178.525 176.600 -0.313 0.000 0.998 16 E CA 2.816 59.044 56.400 -0.286 0.000 0.806 16 E CB -0.800 28.813 29.700 -0.144 0.000 0.738 16 E HN 0.109 nan 8.360 nan 0.000 0.459 17 T N 0.283 114.681 114.554 -0.260 0.000 2.812 17 T HA 0.007 4.355 4.350 -0.002 0.000 0.264 17 T C 1.906 176.530 174.700 -0.128 0.000 1.042 17 T CA 0.748 62.751 62.100 -0.163 0.000 1.140 17 T CB -0.150 68.638 68.868 -0.133 0.000 0.870 17 T HN 0.089 nan 8.240 nan 0.000 0.445 18 I N 1.106 121.559 120.570 -0.196 0.000 2.226 18 I HA -0.159 4.010 4.170 -0.002 0.000 0.245 18 I C 2.733 178.683 176.117 -0.278 0.000 1.100 18 I CA 1.357 62.577 61.300 -0.134 0.000 1.374 18 I CB -0.358 37.598 38.000 -0.073 0.000 1.057 18 I HN 0.339 nan 8.210 nan 0.000 0.413 19 E N 1.479 121.224 120.200 -0.759 0.000 2.058 19 E HA -0.261 4.087 4.350 -0.002 0.000 0.194 19 E C 2.282 178.635 176.600 -0.411 0.000 0.997 19 E CA 1.502 57.475 56.400 -0.711 0.000 0.801 19 E CB -0.060 29.162 29.700 -0.796 0.000 0.746 19 E HN 0.469 nan 8.360 nan 0.000 0.450 20 A N 0.515 123.159 122.820 -0.293 0.000 1.933 20 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 20 A C 1.875 179.350 177.584 -0.181 0.000 1.175 20 A CA 1.405 53.321 52.037 -0.202 0.000 0.628 20 A CB -1.167 17.751 19.000 -0.136 0.000 0.814 20 A HN 0.716 nan 8.150 nan 0.000 0.444 21 W N 1.840 122.931 121.300 -0.348 0.000 2.358 21 W HA -0.236 4.422 4.660 -0.002 0.000 0.303 21 W C 2.479 178.787 176.519 -0.351 0.000 1.208 21 W CA 3.034 60.131 57.345 -0.413 0.000 1.274 21 W CB -0.608 28.480 29.460 -0.620 0.000 1.138 21 W HN 0.405 nan 8.180 nan 0.000 0.515 22 T N -1.012 113.261 114.554 -0.469 0.000 2.788 22 T HA -0.257 4.091 4.350 -0.002 0.000 0.268 22 T C 1.737 176.058 174.700 -0.633 0.000 1.044 22 T CA 1.741 63.407 62.100 -0.724 0.000 1.139 22 T CB -0.450 68.095 68.868 -0.537 0.000 0.867 22 T HN 0.072 nan 8.240 nan 0.000 0.454 23 K N 1.328 121.427 120.400 -0.502 0.000 2.031 23 K HA 0.028 4.347 4.320 -0.002 0.000 0.205 23 K C 2.542 178.943 176.600 -0.332 0.000 1.049 23 K CA 1.547 57.610 56.287 -0.373 0.000 0.939 23 K CB -0.635 31.692 32.500 -0.288 0.000 0.717 23 K HN 0.599 nan 8.250 nan 0.000 0.438 24 Q N -0.207 119.387 119.800 -0.344 0.000 2.079 24 Q HA -0.095 4.243 4.340 -0.002 0.000 0.200 24 Q C 1.940 177.742 176.000 -0.331 0.000 0.974 24 Q CA 1.561 57.196 55.803 -0.279 0.000 0.840 24 Q CB -0.106 28.502 28.738 -0.216 0.000 0.898 24 Q HN 0.201 nan 8.270 nan 0.000 0.430 25 V N 0.378 119.963 119.914 -0.547 0.000 2.515 25 V HA -0.193 3.925 4.120 -0.002 0.000 0.250 25 V C 1.850 177.727 176.094 -0.362 0.000 1.058 25 V CA 2.301 64.296 62.300 -0.507 0.000 1.064 25 V CB -0.399 30.895 31.823 -0.881 0.000 0.675 25 V HN 0.532 nan 8.190 nan 0.000 0.461 26 T N 0.252 114.580 114.554 -0.377 0.000 2.770 26 T HA -0.136 4.213 4.350 -0.002 0.000 0.263 26 T C 2.014 176.606 174.700 -0.180 0.000 1.039 26 T CA 1.812 63.761 62.100 -0.253 0.000 1.142 26 T CB -0.354 68.367 68.868 -0.245 0.000 0.868 26 T HN 0.777 nan 8.240 nan 0.000 0.435 27 S N 1.687 117.279 115.700 -0.181 0.000 2.423 27 S HA -0.040 4.429 4.470 -0.002 0.000 0.231 27 S C 1.741 176.276 174.600 -0.108 0.000 1.014 27 S CA 0.801 58.924 58.200 -0.128 0.000 0.965 27 S CB -0.349 62.778 63.200 -0.122 0.000 0.785 27 S HN 0.563 nan 8.310 nan 0.000 0.495 28 E N 1.254 121.381 120.200 -0.123 0.000 2.385 28 E HA 0.141 4.490 4.350 -0.002 0.000 0.194 28 E C -0.017 176.535 176.600 -0.081 0.000 1.013 28 E CA 0.179 56.524 56.400 -0.092 0.000 0.866 28 E CB 0.075 29.721 29.700 -0.090 0.000 0.832 28 E HN 0.537 nan 8.360 nan 0.000 0.500 29 N N 0.844 119.484 118.700 -0.099 0.000 2.646 29 N HA 0.083 4.822 4.740 -0.002 0.000 0.303 29 N C -2.246 173.212 175.510 -0.087 0.000 1.921 29 N CA -0.695 52.304 53.050 -0.085 0.000 0.872 29 N CB 1.198 39.630 38.487 -0.091 0.000 1.327 29 N HN 0.074 nan 8.380 nan 0.000 0.492 30 P HA -0.105 nan 4.420 nan 0.000 0.222 30 P C 0.579 177.843 177.300 -0.060 0.000 1.147 30 P CA 1.258 64.318 63.100 -0.066 0.000 0.790 30 P CB 0.197 31.864 31.700 -0.055 0.000 0.780 31 D N -1.106 119.254 120.400 -0.067 0.000 2.349 31 D HA -0.018 4.621 4.640 -0.002 0.000 0.224 31 D C 1.575 177.801 176.300 -0.124 0.000 1.029 31 D CA 0.339 54.292 54.000 -0.079 0.000 0.879 31 D CB -0.639 40.118 40.800 -0.070 0.000 0.906 31 D HN 0.260 nan 8.370 nan 0.000 0.528 32 L N -0.944 120.209 121.223 -0.116 0.000 3.076 32 L HA 0.363 4.702 4.340 -0.002 0.000 0.271 32 L C 0.174 177.007 176.870 -0.062 0.000 1.152 32 L CA 0.041 54.801 54.840 -0.134 0.000 0.996 32 L CB 1.062 43.024 42.059 -0.163 0.000 1.453 32 L HN -0.134 nan 8.230 nan 0.000 0.571 33 I N -0.155 120.380 120.570 -0.058 0.000 2.619 33 I HA 0.297 4.466 4.170 -0.002 0.000 0.292 33 I C -0.538 175.554 176.117 -0.041 0.000 1.100 33 I CA -0.425 60.850 61.300 -0.043 0.000 1.043 33 I CB 2.348 40.291 38.000 -0.094 0.000 1.239 33 I HN -0.065 nan 8.210 nan 0.000 0.420 34 S N 5.449 121.145 115.700 -0.007 0.000 2.526 34 S HA 0.678 5.146 4.470 -0.002 0.000 0.293 34 S C -0.781 173.814 174.600 -0.009 0.000 1.092 34 S CA -0.926 57.268 58.200 -0.010 0.000 0.980 34 S CB 2.504 65.717 63.200 0.022 0.000 1.048 34 S HN 0.709 nan 8.310 nan 0.000 0.483 35 R N 1.224 121.707 120.500 -0.029 0.000 2.393 35 R HA 0.639 4.978 4.340 -0.002 0.000 0.310 35 R C -0.899 175.429 176.300 0.046 0.000 0.968 35 R CA -0.207 55.883 56.100 -0.017 0.000 0.867 35 R CB 1.274 31.511 30.300 -0.104 0.000 1.124 35 R HN 0.959 nan 8.270 nan 0.000 0.450 36 T N 0.591 115.198 114.554 0.088 0.000 2.912 36 T HA 0.641 4.990 4.350 -0.002 0.000 0.299 36 T C -0.590 174.193 174.700 0.139 0.000 1.052 36 T CA -0.896 61.266 62.100 0.104 0.000 0.996 36 T CB 1.832 70.743 68.868 0.072 0.000 1.070 36 T HN 0.592 nan 8.240 nan 0.000 0.465 37 A N 2.928 125.824 122.820 0.128 0.000 2.328 37 A HA 0.648 4.967 4.320 -0.002 0.000 0.284 37 A C 1.096 178.685 177.584 0.009 0.000 1.160 37 A CA -0.984 51.069 52.037 0.028 0.000 0.818 37 A CB -0.446 18.536 19.000 -0.029 0.000 1.087 37 A HN 1.209 nan 8.150 nan 0.000 0.504 38 I N 0.077 120.634 120.570 -0.022 0.000 3.976 38 I HA 0.604 4.773 4.170 -0.002 0.000 0.337 38 I C 0.535 176.661 176.117 0.014 0.000 1.359 38 I CA 0.208 61.518 61.300 0.018 0.000 1.098 38 I CB 0.015 38.008 38.000 -0.011 0.000 1.027 38 I HN 0.723 nan 8.210 nan 0.000 0.394 39 G N 1.008 109.791 108.800 -0.029 0.000 2.337 39 G HA2 0.347 4.306 3.960 -0.002 0.000 0.298 39 G HA3 0.347 4.306 3.960 -0.002 0.000 0.298 39 G C -0.939 173.918 174.900 -0.073 0.000 1.335 39 G CA -0.140 44.939 45.100 -0.036 0.000 0.875 39 G HN 0.239 nan 8.290 nan 0.000 0.579 40 T N -1.800 112.716 114.554 -0.063 0.000 2.912 40 T HA 0.780 5.129 4.350 -0.002 0.000 0.288 40 T C 0.825 175.487 174.700 -0.064 0.000 1.030 40 T CA 0.328 62.383 62.100 -0.076 0.000 1.020 40 T CB 1.526 70.354 68.868 -0.066 0.000 1.056 40 T HN 1.557 nan 8.240 nan 0.000 0.480 41 T N -0.298 114.214 114.554 -0.070 0.000 2.732 41 T HA 0.307 4.655 4.350 -0.002 0.000 0.287 41 T C 0.900 175.611 174.700 0.019 0.000 0.993 41 T CA -0.712 61.370 62.100 -0.029 0.000 0.966 41 T CB 0.115 68.950 68.868 -0.055 0.000 1.047 41 T HN 0.496 nan 8.240 nan 0.000 0.527 42 F N 0.400 120.315 119.950 -0.059 0.000 2.161 42 F HA 0.094 4.619 4.527 -0.002 0.000 0.300 42 F C 1.735 177.513 175.800 -0.036 0.000 1.089 42 F CA 1.376 59.351 58.000 -0.041 0.000 1.282 42 F CB -0.356 38.626 39.000 -0.030 0.000 1.010 42 F HN 0.395 nan 8.300 nan 0.000 0.485 43 L N -0.446 120.788 121.223 0.019 0.000 2.629 43 L HA 0.287 4.626 4.340 -0.002 0.000 0.230 43 L C 1.469 178.297 176.870 -0.070 0.000 1.151 43 L CA 0.542 55.351 54.840 -0.051 0.000 0.924 43 L CB -0.756 41.333 42.059 0.050 0.000 1.137 43 L HN 0.401 nan 8.230 nan 0.000 0.457 44 G N -0.150 108.601 108.800 -0.083 0.000 2.132 44 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.234 44 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.234 44 G C 0.096 174.979 174.900 -0.028 0.000 0.989 44 G CA -0.367 44.694 45.100 -0.065 0.000 0.676 44 G HN 0.377 nan 8.290 nan 0.000 0.522 45 N N 0.391 119.067 118.700 -0.039 0.000 2.513 45 N HA 0.242 4.980 4.740 -0.002 0.000 0.274 45 N C 0.015 175.483 175.510 -0.070 0.000 1.189 45 N CA -0.160 52.880 53.050 -0.016 0.000 0.975 45 N CB 0.418 38.824 38.487 -0.135 0.000 1.157 45 N HN 0.446 nan 8.380 nan 0.000 0.465 46 N N 0.691 119.366 118.700 -0.042 0.000 2.422 46 N HA 0.260 4.999 4.740 -0.002 0.000 0.264 46 N C -0.310 174.937 175.510 -0.439 0.000 1.063 46 N CA -0.269 52.602 53.050 -0.299 0.000 0.959 46 N CB 1.163 39.339 38.487 -0.519 0.000 1.087 46 N HN 0.360 nan 8.380 nan 0.000 0.483 47 I N 3.892 124.270 120.570 -0.320 0.000 2.278 47 I HA 0.087 4.256 4.170 -0.002 0.000 0.296 47 I C -0.422 175.591 176.117 -0.174 0.000 1.121 47 I CA -0.336 60.847 61.300 -0.194 0.000 1.267 47 I CB -0.470 37.466 38.000 -0.108 0.000 1.447 47 I HN 0.378 nan 8.210 nan 0.000 0.509 48 Y N 5.930 126.329 120.300 0.166 0.000 2.304 48 Y HA 0.400 4.948 4.550 -0.002 0.000 0.327 48 Y C 0.014 175.940 175.900 0.043 0.000 1.209 48 Y CA -0.580 57.585 58.100 0.108 0.000 1.299 48 Y CB 0.780 39.327 38.460 0.145 0.000 1.249 48 Y HN 0.388 nan 8.280 nan 0.000 0.519 49 L N 4.075 125.384 121.223 0.142 0.000 2.381 49 L HA 0.546 4.885 4.340 -0.002 0.000 0.274 49 L C -1.531 175.358 176.870 0.032 0.000 0.988 49 L CA -0.684 54.154 54.840 -0.004 0.000 0.824 49 L CB 1.215 43.135 42.059 -0.233 0.000 1.263 49 L HN 0.522 nan 8.230 nan 0.000 0.410 50 L N 4.772 126.023 121.223 0.047 0.000 2.272 50 L HA 0.486 4.825 4.340 -0.002 0.000 0.289 50 L C -0.052 176.894 176.870 0.127 0.000 1.032 50 L CA -0.575 54.300 54.840 0.057 0.000 0.810 50 L CB 1.239 43.326 42.059 0.047 0.000 1.205 50 L HN 0.587 nan 8.230 nan 0.000 0.422 51 K N 3.395 123.882 120.400 0.146 0.000 2.263 51 K HA 0.423 4.742 4.320 -0.002 0.000 0.282 51 K C -1.083 175.640 176.600 0.206 0.000 1.089 51 K CA -0.446 55.998 56.287 0.263 0.000 0.907 51 K CB 0.930 33.591 32.500 0.268 0.000 1.148 51 K HN 0.358 nan 8.250 nan 0.000 0.470 52 V N 3.763 123.837 119.914 0.268 0.000 2.370 52 V HA 0.767 4.885 4.120 -0.002 0.000 0.283 52 V C 0.384 176.630 176.094 0.253 0.000 1.023 52 V CA -0.186 62.258 62.300 0.241 0.000 0.857 52 V CB 0.929 32.947 31.823 0.325 0.000 0.985 52 V HN 1.011 nan 8.190 nan 0.000 0.443 53 G N 3.839 112.712 108.800 0.122 0.000 2.347 53 G HA2 0.347 4.306 3.960 -0.002 0.000 0.303 53 G HA3 0.347 4.306 3.960 -0.002 0.000 0.303 53 G C -1.572 173.303 174.900 -0.041 0.000 1.481 53 G CA -1.069 44.074 45.100 0.071 0.000 0.914 53 G HN 0.615 nan 8.290 nan 0.000 0.638 54 K N 1.361 121.708 120.400 -0.089 0.000 2.349 54 K HA 0.569 4.887 4.320 -0.002 0.000 0.289 54 K C -2.137 174.441 176.600 -0.036 0.000 1.064 54 K CA -1.817 54.390 56.287 -0.132 0.000 0.947 54 K CB 0.523 32.942 32.500 -0.135 0.000 1.007 54 K HN 0.220 nan 8.250 nan 0.000 0.478 55 P HA 0.186 nan 4.420 nan 0.000 0.266 55 P C -0.545 176.763 177.300 0.013 0.000 1.195 55 P CA -0.059 63.044 63.100 0.006 0.000 0.768 55 P CB 1.001 32.702 31.700 0.002 0.000 0.838 56 G N 2.291 111.107 108.800 0.027 0.000 2.523 56 G HA2 0.504 4.462 3.960 -0.002 0.000 0.291 56 G HA3 0.504 4.462 3.960 -0.002 0.000 0.291 56 G C -3.235 171.684 174.900 0.033 0.000 1.450 56 G CA -0.861 44.255 45.100 0.026 0.000 0.790 56 G HN 0.345 nan 8.290 nan 0.000 0.496 57 P HA 0.196 nan 4.420 nan 0.000 0.279 57 P C 0.095 177.413 177.300 0.031 0.000 1.239 57 P CA -0.333 62.784 63.100 0.029 0.000 0.789 57 P CB 0.599 32.312 31.700 0.022 0.000 0.933 58 N N 1.280 120.003 118.700 0.038 0.000 2.691 58 N HA -0.220 4.518 4.740 -0.002 0.000 0.277 58 N C -0.831 174.699 175.510 0.033 0.000 1.029 58 N CA 0.712 53.784 53.050 0.038 0.000 0.798 58 N CB -1.270 37.233 38.487 0.027 0.000 0.922 58 N HN 0.538 nan 8.380 nan 0.000 0.562 59 K N 0.942 121.367 120.400 0.041 0.000 2.143 59 K HA 0.425 4.744 4.320 -0.002 0.000 0.272 59 K C -1.774 174.831 176.600 0.008 0.000 1.001 59 K CA -1.526 54.773 56.287 0.019 0.000 0.915 59 K CB 0.994 33.504 32.500 0.016 0.000 1.047 59 K HN 0.227 nan 8.250 nan 0.000 0.458 60 P HA 0.136 nan 4.420 nan 0.000 0.273 60 P C -1.233 175.993 177.300 -0.123 0.000 1.250 60 P CA -0.418 62.658 63.100 -0.040 0.000 0.793 60 P CB 0.864 32.542 31.700 -0.037 0.000 1.011 61 A N 0.686 123.411 122.820 -0.159 0.000 2.587 61 A HA 0.730 5.049 4.320 -0.002 0.000 0.293 61 A C -1.021 176.424 177.584 -0.230 0.000 1.087 61 A CA -0.751 51.072 52.037 -0.357 0.000 0.692 61 A CB 1.160 19.707 19.000 -0.754 0.000 1.291 61 A HN 0.423 nan 8.150 nan 0.000 0.407 62 I N 0.961 121.364 120.570 -0.278 0.000 2.433 62 I HA 0.378 4.547 4.170 -0.002 0.000 0.292 62 I C -1.163 175.041 176.117 0.146 0.000 1.001 62 I CA -0.327 60.970 61.300 -0.005 0.000 1.119 62 I CB 1.783 39.787 38.000 0.006 0.000 1.289 62 I HN 0.686 nan 8.210 nan 0.000 0.438 63 F N 7.658 127.730 119.950 0.203 0.000 2.415 63 F HA 0.607 5.133 4.527 -0.002 0.000 0.348 63 F C -0.294 175.616 175.800 0.183 0.000 1.119 63 F CA -0.472 57.730 58.000 0.337 0.000 1.069 63 F CB 1.244 40.576 39.000 0.553 0.000 1.124 63 F HN 0.385 nan 8.300 nan 0.000 0.472 64 M N 6.804 126.287 119.600 -0.195 0.000 2.263 64 M HA 0.330 4.809 4.480 -0.002 0.000 0.295 64 M C -2.076 174.094 176.300 -0.217 0.000 1.028 64 M CA -0.524 54.684 55.300 -0.153 0.000 0.921 64 M CB 1.538 34.013 32.600 -0.209 0.000 1.601 64 M HN 0.708 nan 8.290 nan 0.000 0.440 65 D N 3.298 123.708 120.400 0.017 0.000 2.433 65 D HA 0.704 5.343 4.640 -0.002 0.000 0.236 65 D C -1.331 175.039 176.300 0.117 0.000 1.026 65 D CA -0.463 53.620 54.000 0.139 0.000 0.884 65 D CB 1.859 42.953 40.800 0.490 0.000 1.384 65 D HN 0.620 nan 8.370 nan 0.000 0.477 66 c N -0.353 118.303 118.600 0.094 0.000 2.848 66 c HA 0.900 5.468 4.570 -0.002 0.000 0.317 66 c C 1.099 175.120 174.090 -0.116 0.000 1.260 66 c CA 0.046 56.378 56.329 0.005 0.000 1.656 66 c CB 0.895 43.411 42.510 0.009 0.000 2.174 66 c HN 1.129 nan 8.230 nan 0.000 0.479 67 G N 0.477 109.053 108.800 -0.374 0.000 2.176 67 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.252 67 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.252 67 G C 0.303 175.144 174.900 -0.097 0.000 1.024 67 G CA 0.406 45.138 45.100 -0.615 0.000 0.755 67 G HN 0.648 nan 8.290 nan 0.000 0.507 68 F N 0.364 120.156 119.950 -0.263 0.000 2.095 68 F HA 0.077 4.602 4.527 -0.002 0.000 0.298 68 F C 1.931 177.664 175.800 -0.112 0.000 1.104 68 F CA 1.880 59.750 58.000 -0.217 0.000 1.232 68 F CB -0.076 38.674 39.000 -0.416 0.000 0.987 68 F HN 0.452 nan 8.300 nan 0.000 0.475 69 H N -1.615 117.584 119.070 0.214 0.000 2.504 69 H HA 0.440 4.994 4.556 -0.002 0.000 0.322 69 H C 0.936 176.447 175.328 0.306 0.000 1.055 69 H CA -0.264 55.914 56.048 0.217 0.000 1.231 69 H CB 1.564 31.439 29.762 0.189 0.000 1.417 69 H HN 0.110 nan 8.280 nan 0.000 0.472 70 A N 4.005 127.110 122.820 0.475 0.000 1.917 70 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 70 A C 2.178 180.163 177.584 0.668 0.000 1.182 70 A CA 1.697 54.105 52.037 0.618 0.000 0.633 70 A CB -0.320 19.053 19.000 0.621 0.000 0.819 70 A HN 0.865 nan 8.150 nan 0.000 0.448 71 R N 0.070 120.765 120.500 0.325 0.000 2.299 71 R HA 0.068 4.406 4.340 -0.002 0.000 0.197 71 R C -0.268 176.108 176.300 0.127 0.000 0.971 71 R CA 0.753 56.889 56.100 0.060 0.000 1.030 71 R CB -0.283 29.812 30.300 -0.342 0.000 0.932 71 R HN 0.501 nan 8.270 nan 0.000 0.477 72 E N 1.125 121.573 120.200 0.412 0.000 2.110 72 E HA -0.009 4.340 4.350 -0.002 0.000 0.300 72 E C -0.297 176.714 176.600 0.685 0.000 1.278 72 E CA -0.511 56.203 56.400 0.523 0.000 1.365 72 E CB 0.023 30.019 29.700 0.493 0.000 1.283 72 E HN 0.337 nan 8.360 nan 0.000 0.490 73 W N 0.474 121.904 121.300 0.216 0.000 2.392 73 W HA -0.130 4.528 4.660 -0.002 0.000 0.279 73 W C 1.769 178.444 176.519 0.260 0.000 1.225 73 W CA 0.074 57.459 57.345 0.067 0.000 1.233 73 W CB -0.379 28.765 29.460 -0.527 0.000 1.122 73 W HN 0.427 nan 8.180 nan 0.000 0.561 74 I N -0.079 120.798 120.570 0.511 0.000 2.614 74 I HA -0.203 3.966 4.170 -0.002 0.000 0.258 74 I C 2.583 178.991 176.117 0.485 0.000 1.189 74 I CA 1.571 63.203 61.300 0.553 0.000 1.462 74 I CB -0.837 37.419 38.000 0.427 0.000 1.092 74 I HN -0.134 nan 8.210 nan 0.000 0.442 75 S N 0.121 116.098 115.700 0.462 0.000 2.348 75 S HA -0.265 4.204 4.470 -0.002 0.000 0.221 75 S C 2.112 176.895 174.600 0.305 0.000 1.033 75 S CA 1.824 60.220 58.200 0.327 0.000 1.010 75 S CB -0.486 62.819 63.200 0.175 0.000 0.891 75 S HN 0.652 nan 8.310 nan 0.000 0.442 76 H N 1.404 120.596 119.070 0.202 0.000 2.352 76 H HA 0.130 4.684 4.556 -0.002 0.000 0.299 76 H C 2.430 177.851 175.328 0.154 0.000 1.097 76 H CA 1.451 57.553 56.048 0.091 0.000 1.311 76 H CB -0.853 28.829 29.762 -0.133 0.000 1.377 76 H HN 0.509 nan 8.280 nan 0.000 0.504 77 A N 0.490 123.566 122.820 0.426 0.000 1.933 77 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 77 A C 2.162 179.956 177.584 0.350 0.000 1.175 77 A CA 1.404 53.658 52.037 0.361 0.000 0.628 77 A CB -0.936 18.337 19.000 0.455 0.000 0.814 77 A HN 0.424 nan 8.150 nan 0.000 0.444 78 F N 0.172 120.270 119.950 0.246 0.000 2.146 78 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 78 F C 2.428 178.389 175.800 0.268 0.000 1.096 78 F CA 1.400 59.537 58.000 0.228 0.000 1.275 78 F CB -0.752 38.329 39.000 0.134 0.000 1.008 78 F HN 0.284 nan 8.300 nan 0.000 0.480 79 c N 0.518 119.146 118.600 0.047 0.000 2.413 79 c HA -0.202 4.366 4.570 -0.002 0.000 0.277 79 c C 2.758 176.888 174.090 0.066 0.000 1.265 79 c CA 1.447 57.758 56.329 -0.030 0.000 1.752 79 c CB -1.227 41.331 42.510 0.081 0.000 1.998 79 c HN 0.571 nan 8.230 nan 0.000 0.489 80 Q N -1.210 118.608 119.800 0.030 0.000 2.084 80 Q HA -0.212 4.126 4.340 -0.002 0.000 0.202 80 Q C 2.270 178.434 176.000 0.274 0.000 0.978 80 Q CA 1.610 57.351 55.803 -0.103 0.000 0.844 80 Q CB -0.303 28.110 28.738 -0.543 0.000 0.898 80 Q HN 0.826 nan 8.270 nan 0.000 0.426 81 W N 0.635 121.982 121.300 0.079 0.000 2.338 81 W HA -0.252 4.406 4.660 -0.002 0.000 0.304 81 W C 1.873 178.337 176.519 -0.093 0.000 1.212 81 W CA 1.316 58.689 57.345 0.048 0.000 1.264 81 W CB -0.484 28.989 29.460 0.022 0.000 1.142 81 W HN 0.175 nan 8.180 nan 0.000 0.512 82 F N 1.004 120.850 119.950 -0.174 0.000 2.126 82 F HA -0.270 4.256 4.527 -0.002 0.000 0.299 82 F C 2.196 177.916 175.800 -0.134 0.000 1.096 82 F CA 2.564 60.403 58.000 -0.270 0.000 1.255 82 F CB -0.840 37.828 39.000 -0.553 0.000 0.997 82 F HN -0.311 nan 8.300 nan 0.000 0.479 83 V N 1.110 121.109 119.914 0.142 0.000 2.295 83 V HA -0.311 3.808 4.120 -0.002 0.000 0.246 83 V C 2.590 178.671 176.094 -0.022 0.000 1.049 83 V CA 2.333 64.712 62.300 0.132 0.000 1.024 83 V CB -0.824 31.255 31.823 0.426 0.000 0.648 83 V HN 0.364 nan 8.190 nan 0.000 0.447 84 R N -0.113 120.370 120.500 -0.029 0.000 2.081 84 R HA -0.178 4.160 4.340 -0.002 0.000 0.235 84 R C 2.311 178.408 176.300 -0.339 0.000 1.131 84 R CA 1.610 57.554 56.100 -0.260 0.000 0.960 84 R CB -0.194 29.645 30.300 -0.769 0.000 0.856 84 R HN 0.457 nan 8.270 nan 0.000 0.436 85 E N 0.553 120.511 120.200 -0.404 0.000 2.085 85 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 85 E C 1.908 178.349 176.600 -0.265 0.000 0.994 85 E CA 1.407 57.610 56.400 -0.327 0.000 0.801 85 E CB -0.386 29.151 29.700 -0.271 0.000 0.743 85 E HN 0.489 nan 8.360 nan 0.000 0.453 86 A N 1.203 123.800 122.820 -0.371 0.000 1.865 86 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 86 A C 2.578 180.122 177.584 -0.067 0.000 1.191 86 A CA 2.580 54.465 52.037 -0.253 0.000 0.623 86 A CB -0.969 17.831 19.000 -0.335 0.000 0.826 86 A HN 0.226 nan 8.150 nan 0.000 0.444 87 V N -2.277 117.588 119.914 -0.081 0.000 2.453 87 V HA -0.097 4.021 4.120 -0.002 0.000 0.247 87 V C 2.235 178.342 176.094 0.022 0.000 1.048 87 V CA 1.814 64.100 62.300 -0.022 0.000 1.049 87 V CB -0.847 30.948 31.823 -0.048 0.000 0.672 87 V HN 0.438 nan 8.190 nan 0.000 0.457 88 L N 1.359 122.561 121.223 -0.035 0.000 2.179 88 L HA -0.023 4.316 4.340 -0.002 0.000 0.208 88 L C 2.744 179.655 176.870 0.068 0.000 1.096 88 L CA 1.826 56.655 54.840 -0.019 0.000 0.779 88 L CB -0.653 41.334 42.059 -0.119 0.000 0.922 88 L HN 0.638 nan 8.230 nan 0.000 0.443 89 T N -4.504 110.088 114.554 0.063 0.000 3.060 89 T HA -0.063 4.286 4.350 -0.002 0.000 0.249 89 T C 0.576 175.361 174.700 0.142 0.000 1.079 89 T CA -0.310 61.857 62.100 0.112 0.000 1.013 89 T CB -0.382 68.501 68.868 0.024 0.000 0.975 89 T HN 0.108 nan 8.240 nan 0.000 0.518 90 Y N 2.447 122.769 120.300 0.038 0.000 2.721 90 Y HA 0.362 4.911 4.550 -0.002 0.000 0.329 90 Y C 1.458 177.288 175.900 -0.116 0.000 1.211 90 Y CA 0.929 59.017 58.100 -0.021 0.000 1.512 90 Y CB -0.176 38.273 38.460 -0.019 0.000 1.249 90 Y HN 0.408 nan 8.280 nan 0.000 0.549 91 G N 3.641 111.830 108.800 -1.018 0.000 2.234 91 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.235 91 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.235 91 G C 0.394 174.769 174.900 -0.874 0.000 0.997 91 G CA 0.612 45.118 45.100 -0.991 0.000 0.623 91 G HN 0.708 nan 8.290 nan 0.000 0.514 92 Y N -0.103 120.064 120.300 -0.221 0.000 2.673 92 Y HA 0.438 4.987 4.550 -0.003 0.000 0.278 92 Y C 1.335 177.155 175.900 -0.134 0.000 1.127 92 Y CA 0.329 58.343 58.100 -0.143 0.000 1.261 92 Y CB 0.468 38.871 38.460 -0.096 0.000 1.412 92 Y HN 0.169 nan 8.280 nan 0.000 0.496 93 E N 1.659 121.862 120.200 0.005 0.000 2.167 93 E HA 0.086 4.435 4.350 -0.002 0.000 0.284 93 E C 0.869 177.386 176.600 -0.138 0.000 1.016 93 E CA 0.309 56.686 56.400 -0.038 0.000 0.817 93 E CB 1.558 31.254 29.700 -0.006 0.000 1.080 93 E HN 0.367 nan 8.360 nan 0.000 0.397 94 S N 4.955 120.551 115.700 -0.172 0.000 2.382 94 S HA -0.190 4.279 4.470 -0.002 0.000 0.228 94 S C 1.509 175.882 174.600 -0.378 0.000 1.027 94 S CA 0.972 59.004 58.200 -0.280 0.000 0.991 94 S CB -0.355 62.658 63.200 -0.311 0.000 0.823 94 S HN 0.635 nan 8.310 nan 0.000 0.469 95 H N 0.407 119.273 119.070 -0.340 0.000 2.326 95 H HA 0.057 4.612 4.556 -0.002 0.000 0.301 95 H C 2.206 176.891 175.328 -1.072 0.000 1.081 95 H CA 1.871 57.505 56.048 -0.692 0.000 1.334 95 H CB -0.464 28.931 29.762 -0.612 0.000 1.385 95 H HN 0.473 nan 8.280 nan 0.000 0.504 96 M N 0.854 120.180 119.600 -0.456 0.000 2.213 96 M HA -0.106 4.373 4.480 -0.002 0.000 0.263 96 M C 2.015 178.304 176.300 -0.018 0.000 1.062 96 M CA 1.373 56.561 55.300 -0.187 0.000 1.105 96 M CB -0.381 32.211 32.600 -0.013 0.000 1.385 96 M HN 0.028 nan 8.290 nan 0.000 0.417 97 T N 0.000 114.464 114.554 -0.151 0.000 2.708 97 T HA -0.184 4.165 4.350 -0.002 0.000 0.266 97 T C 1.688 176.388 174.700 -0.001 0.000 1.037 97 T CA 1.776 63.762 62.100 -0.190 0.000 1.146 97 T CB -0.331 68.273 68.868 -0.440 0.000 0.865 97 T HN 0.603 nan 8.240 nan 0.000 0.435 98 E N 0.368 120.516 120.200 -0.086 0.000 2.077 98 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 98 E C 1.902 178.644 176.600 0.236 0.000 0.989 98 E CA 0.978 57.394 56.400 0.027 0.000 0.800 98 E CB -0.262 29.416 29.700 -0.037 0.000 0.746 98 E HN 0.630 nan 8.360 nan 0.000 0.452 99 F N 0.745 120.777 119.950 0.137 0.000 2.069 99 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 99 F C 2.367 178.242 175.800 0.125 0.000 1.113 99 F CA 0.524 58.616 58.000 0.153 0.000 1.214 99 F CB -0.146 39.043 39.000 0.315 0.000 0.978 99 F HN 0.080 nan 8.300 nan 0.000 0.474 100 L N -0.362 121.118 121.223 0.429 0.000 2.291 100 L HA -0.154 4.184 4.340 -0.002 0.000 0.214 100 L C 1.848 178.833 176.870 0.190 0.000 1.120 100 L CA 0.457 55.475 54.840 0.297 0.000 0.799 100 L CB -0.643 41.599 42.059 0.304 0.000 0.925 100 L HN 0.154 nan 8.230 nan 0.000 0.446 101 N N 0.596 119.439 118.700 0.239 0.000 2.171 101 N HA -0.116 4.623 4.740 -0.002 0.000 0.184 101 N C 1.711 177.275 175.510 0.092 0.000 1.021 101 N CA 1.193 54.339 53.050 0.160 0.000 0.854 101 N CB 0.055 38.634 38.487 0.153 0.000 0.994 101 N HN 0.337 nan 8.380 nan 0.000 0.426 102 K N -0.301 120.155 120.400 0.093 0.000 2.284 102 K HA 0.116 4.435 4.320 -0.002 0.000 0.198 102 K C 0.082 176.680 176.600 -0.003 0.000 1.048 102 K CA 0.415 56.730 56.287 0.047 0.000 0.987 102 K CB 0.286 32.822 32.500 0.061 0.000 0.800 102 K HN 0.106 nan 8.250 nan 0.000 0.486 103 L N -2.657 118.543 121.223 -0.038 0.000 2.397 103 L HA 0.577 4.915 4.340 -0.002 0.000 0.251 103 L C -1.467 175.297 176.870 -0.178 0.000 1.064 103 L CA -1.121 53.635 54.840 -0.141 0.000 0.859 103 L CB 1.048 42.956 42.059 -0.251 0.000 1.468 103 L HN -0.297 nan 8.230 nan 0.000 0.411 104 D N 0.334 120.588 120.400 -0.243 0.000 2.248 104 D HA 0.497 5.136 4.640 -0.002 0.000 0.246 104 D C -1.276 174.793 176.300 -0.385 0.000 1.027 104 D CA 0.254 54.141 54.000 -0.187 0.000 0.853 104 D CB 1.833 42.607 40.800 -0.044 0.000 1.243 104 D HN 0.385 nan 8.370 nan 0.000 0.462 105 F N 1.338 121.300 119.950 0.020 0.000 2.405 105 F HA 0.250 4.775 4.527 -0.003 0.000 0.355 105 F C 0.332 176.186 175.800 0.090 0.000 1.121 105 F CA -0.764 57.251 58.000 0.026 0.000 1.112 105 F CB 0.656 39.784 39.000 0.214 0.000 1.126 105 F HN 0.171 nan 8.300 nan 0.000 0.481 106 Y N 3.432 123.852 120.300 0.199 0.000 2.556 106 Y HA 0.403 4.951 4.550 -0.002 0.000 0.352 106 Y C -0.137 175.622 175.900 -0.236 0.000 1.006 106 Y CA -1.059 57.063 58.100 0.036 0.000 1.277 106 Y CB 0.584 39.141 38.460 0.162 0.000 1.136 106 Y HN 0.166 nan 8.280 nan 0.000 0.523 107 V N 6.248 126.176 119.914 0.024 0.000 2.370 107 V HA 0.196 4.315 4.120 -0.002 0.000 0.279 107 V C -0.153 175.888 176.094 -0.088 0.000 1.029 107 V CA -0.759 61.494 62.300 -0.079 0.000 0.870 107 V CB 1.714 33.575 31.823 0.062 0.000 0.984 107 V HN 0.649 nan 8.190 nan 0.000 0.451 108 L N 8.612 129.744 121.223 -0.153 0.000 2.297 108 L HA 0.440 4.779 4.340 -0.002 0.000 0.277 108 L C -1.276 175.642 176.870 0.081 0.000 1.040 108 L CA -1.792 53.038 54.840 -0.016 0.000 0.867 108 L CB 2.210 44.278 42.059 0.014 0.000 1.244 108 L HN 0.448 nan 8.230 nan 0.000 0.433 109 P HA -0.072 nan 4.420 nan 0.000 0.217 109 P C -0.008 177.382 177.300 0.149 0.000 1.151 109 P CA 0.819 64.039 63.100 0.200 0.000 0.828 109 P CB 0.501 32.410 31.700 0.349 0.000 0.788 110 V N 0.653 120.671 119.914 0.173 0.000 2.610 110 V HA 0.110 4.228 4.120 -0.002 0.000 0.298 110 V C 0.951 177.033 176.094 -0.020 0.000 1.067 110 V CA -0.443 61.883 62.300 0.043 0.000 0.894 110 V CB 1.853 33.737 31.823 0.102 0.000 1.015 110 V HN -0.148 nan 8.190 nan 0.000 0.432 111 L N 3.968 125.159 121.223 -0.053 0.000 2.071 111 L HA 0.309 4.647 4.340 -0.002 0.000 0.201 111 L C 1.376 178.159 176.870 -0.144 0.000 1.076 111 L CA 1.751 56.529 54.840 -0.103 0.000 0.755 111 L CB -0.164 41.767 42.059 -0.213 0.000 0.915 111 L HN 0.730 nan 8.230 nan 0.000 0.445 112 N N 0.295 118.933 118.700 -0.103 0.000 3.188 112 N HA 0.099 4.838 4.740 -0.002 0.000 0.279 112 N C 0.921 176.448 175.510 0.027 0.000 1.213 112 N CA 0.199 53.236 53.050 -0.022 0.000 1.138 112 N CB -0.373 38.156 38.487 0.069 0.000 1.417 112 N HN 0.398 nan 8.380 nan 0.000 0.526 113 I N -0.009 120.471 120.570 -0.150 0.000 2.315 113 I HA -0.195 3.974 4.170 -0.002 0.000 0.248 113 I C 1.218 177.268 176.117 -0.112 0.000 1.117 113 I CA 0.748 61.853 61.300 -0.324 0.000 1.404 113 I CB 0.071 37.544 38.000 -0.879 0.000 1.071 113 I HN 0.264 nan 8.210 nan 0.000 0.419 114 D N 0.961 121.334 120.400 -0.045 0.000 2.117 114 D HA -0.124 4.515 4.640 -0.002 0.000 0.198 114 D C 2.254 178.637 176.300 0.138 0.000 0.982 114 D CA 1.589 55.609 54.000 0.034 0.000 0.828 114 D CB -0.598 40.235 40.800 0.055 0.000 0.967 114 D HN 0.365 nan 8.370 nan 0.000 0.464 115 G N -0.411 108.529 108.800 0.234 0.000 2.408 115 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.217 115 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.217 115 G C 1.594 176.792 174.900 0.496 0.000 1.150 115 G CA 0.508 45.863 45.100 0.426 0.000 0.776 115 G HN 0.254 nan 8.290 nan 0.000 0.542 116 Y N 1.393 121.879 120.300 0.309 0.000 2.145 116 Y HA -0.063 4.485 4.550 -0.002 0.000 0.286 116 Y C 2.596 178.707 175.900 0.351 0.000 1.145 116 Y CA 1.149 59.449 58.100 0.332 0.000 1.148 116 Y CB -0.226 38.368 38.460 0.223 0.000 0.981 116 Y HN 0.184 nan 8.280 nan 0.000 0.507 117 I N -1.210 119.484 120.570 0.207 0.000 2.264 117 I HA -0.363 3.805 4.170 -0.002 0.000 0.248 117 I C 2.001 178.232 176.117 0.190 0.000 1.111 117 I CA 1.680 63.056 61.300 0.127 0.000 1.382 117 I CB -0.597 37.474 38.000 0.118 0.000 1.060 117 I HN 0.219 nan 8.210 nan 0.000 0.418 118 Y N 1.879 122.219 120.300 0.067 0.000 2.293 118 Y HA -0.258 4.291 4.550 -0.002 0.000 0.291 118 Y C 2.899 178.854 175.900 0.091 0.000 1.137 118 Y CA 1.913 60.007 58.100 -0.011 0.000 1.202 118 Y CB -0.405 37.901 38.460 -0.255 0.000 0.990 118 Y HN 0.300 nan 8.280 nan 0.000 0.537 119 T N -4.175 110.557 114.554 0.296 0.000 2.995 119 T HA -0.191 4.158 4.350 -0.002 0.000 0.269 119 T C 1.532 176.359 174.700 0.211 0.000 1.091 119 T CA 1.102 63.370 62.100 0.280 0.000 1.128 119 T CB -0.669 68.495 68.868 0.494 0.000 0.891 119 T HN 0.427 nan 8.240 nan 0.000 0.492 120 W N 2.188 123.510 121.300 0.037 0.000 2.576 120 W HA 0.130 4.789 4.660 -0.002 0.000 0.275 120 W C 2.900 179.393 176.519 -0.044 0.000 1.241 120 W CA 1.182 58.530 57.345 0.004 0.000 1.328 120 W CB -0.215 29.141 29.460 -0.174 0.000 1.092 120 W HN 0.441 nan 8.180 nan 0.000 0.586 121 T N -3.743 110.864 114.554 0.088 0.000 3.039 121 T HA 0.141 4.489 4.350 -0.002 0.000 0.250 121 T C 1.605 176.194 174.700 -0.185 0.000 1.052 121 T CA 0.720 62.801 62.100 -0.032 0.000 1.125 121 T CB 0.173 69.012 68.868 -0.048 0.000 0.908 121 T HN -0.197 nan 8.240 nan 0.000 0.473 122 K N 0.151 120.317 120.400 -0.391 0.000 2.735 122 K HA 0.289 4.608 4.320 -0.002 0.000 0.197 122 K C -0.115 176.283 176.600 -0.337 0.000 1.468 122 K CA 0.114 56.096 56.287 -0.507 0.000 1.109 122 K CB 0.437 32.275 32.500 -1.103 0.000 1.732 122 K HN 0.225 nan 8.250 nan 0.000 0.541 123 N N 1.266 119.778 118.700 -0.313 0.000 2.581 123 N HA 0.102 4.840 4.740 -0.002 0.000 0.279 123 N C 0.218 175.774 175.510 0.078 0.000 1.124 123 N CA 0.099 53.139 53.050 -0.016 0.000 0.833 123 N CB 1.683 40.298 38.487 0.215 0.000 1.338 123 N HN -0.143 nan 8.380 nan 0.000 0.533 124 R N 3.067 123.552 120.500 -0.024 0.000 2.193 124 R HA 0.142 4.481 4.340 -0.002 0.000 0.229 124 R C 1.029 177.270 176.300 -0.098 0.000 1.110 124 R CA 1.531 57.554 56.100 -0.129 0.000 0.988 124 R CB 0.053 30.186 30.300 -0.278 0.000 0.871 124 R HN 0.526 nan 8.270 nan 0.000 0.458 125 M N -0.466 119.140 119.600 0.010 0.000 2.453 125 M HA 0.084 4.563 4.480 -0.002 0.000 0.239 125 M C -0.328 176.001 176.300 0.048 0.000 1.151 125 M CA -0.336 54.953 55.300 -0.018 0.000 0.989 125 M CB -0.561 32.044 32.600 0.008 0.000 1.548 125 M HN 0.190 nan 8.290 nan 0.000 0.479 126 W N 1.833 123.151 121.300 0.030 0.000 2.158 126 W HA 0.005 4.663 4.660 -0.002 0.000 0.339 126 W C 1.029 177.580 176.519 0.052 0.000 1.294 126 W CA 0.718 58.120 57.345 0.096 0.000 1.231 126 W CB 0.798 30.416 29.460 0.263 0.000 1.143 126 W HN 0.311 nan 8.180 nan 0.000 0.571 127 R N 2.396 122.483 120.500 -0.689 0.000 2.437 127 R HA 0.101 4.440 4.340 -0.002 0.000 0.184 127 R C 0.469 176.642 176.300 -0.211 0.000 0.850 127 R CA 0.084 55.961 56.100 -0.371 0.000 1.073 127 R CB 0.213 30.245 30.300 -0.447 0.000 1.336 127 R HN 0.312 nan 8.270 nan 0.000 0.640 128 K N 0.967 121.041 120.400 -0.544 0.000 2.318 128 K HA 0.132 4.450 4.320 -0.002 0.000 0.243 128 K C 0.372 177.157 176.600 0.308 0.000 1.047 128 K CA 0.192 56.438 56.287 -0.069 0.000 0.937 128 K CB 0.562 32.980 32.500 -0.138 0.000 1.225 128 K HN 0.174 nan 8.250 nan 0.000 0.506 129 T N -0.991 113.718 114.554 0.259 0.000 2.715 129 T HA 0.157 4.506 4.350 -0.002 0.000 0.320 129 T C 0.776 175.653 174.700 0.295 0.000 1.046 129 T CA -0.387 61.857 62.100 0.240 0.000 0.983 129 T CB 0.438 69.356 68.868 0.083 0.000 1.183 129 T HN 0.346 nan 8.240 nan 0.000 0.522 130 R N 0.457 121.009 120.500 0.086 0.000 2.662 130 R HA 0.268 4.607 4.340 -0.002 0.000 0.396 130 R C 0.459 176.623 176.300 -0.226 0.000 1.096 130 R CA -0.246 55.817 56.100 -0.061 0.000 1.081 130 R CB -0.192 30.034 30.300 -0.125 0.000 1.382 130 R HN 0.848 nan 8.270 nan 0.000 0.580 131 S N 0.381 115.818 115.700 -0.437 0.000 2.585 131 S HA 0.187 4.655 4.470 -0.002 0.000 0.273 131 S C 0.772 174.953 174.600 -0.698 0.000 1.339 131 S CA -0.479 56.982 58.200 -1.232 0.000 1.028 131 S CB 1.134 63.753 63.200 -0.967 0.000 0.906 131 S HN 0.275 nan 8.310 nan 0.000 0.528 132 T N 0.434 114.549 114.554 -0.731 0.000 2.882 132 T HA 0.412 4.761 4.350 -0.002 0.000 0.287 132 T C -0.442 174.174 174.700 -0.140 0.000 1.014 132 T CA -0.918 61.048 62.100 -0.223 0.000 1.049 132 T CB 0.103 68.962 68.868 -0.016 0.000 1.001 132 T HN 0.675 nan 8.240 nan 0.000 0.525 133 N N 0.510 119.174 118.700 -0.059 0.000 2.296 133 N HA 0.502 5.241 4.740 -0.002 0.000 0.294 133 N C -0.617 174.886 175.510 -0.012 0.000 1.033 133 N CA -0.546 52.489 53.050 -0.024 0.000 0.839 133 N CB 2.084 40.540 38.487 -0.052 0.000 1.395 133 N HN 0.993 nan 8.380 nan 0.000 0.479 134 A N 0.417 123.243 122.820 0.010 0.000 2.511 134 A HA 0.489 4.807 4.320 -0.002 0.000 0.242 134 A C 1.316 178.899 177.584 -0.001 0.000 1.069 134 A CA 0.886 52.930 52.037 0.012 0.000 0.763 134 A CB -0.360 18.654 19.000 0.024 0.000 1.001 134 A HN 0.997 nan 8.150 nan 0.000 0.498 135 G N 0.397 109.197 108.800 -0.001 0.000 2.159 135 G HA2 -0.052 3.906 3.960 -0.002 0.000 0.256 135 G HA3 -0.052 3.906 3.960 -0.002 0.000 0.256 135 G C 0.396 175.285 174.900 -0.019 0.000 0.977 135 G CA 1.059 46.155 45.100 -0.007 0.000 0.652 135 G HN 2.050 nan 8.290 nan 0.000 0.531 136 T N -1.959 112.580 114.554 -0.024 0.000 2.840 136 T HA 0.578 4.926 4.350 -0.002 0.000 0.317 136 T C 1.330 176.015 174.700 -0.025 0.000 1.401 136 T CA 1.118 63.198 62.100 -0.032 0.000 1.028 136 T CB 0.999 69.831 68.868 -0.061 0.000 1.317 136 T HN 0.832 nan 8.240 nan 0.000 0.495 137 T N -0.533 114.009 114.554 -0.020 0.000 3.081 137 T HA 0.190 4.539 4.350 -0.002 0.000 0.255 137 T C 1.091 175.784 174.700 -0.013 0.000 1.113 137 T CA 0.035 62.128 62.100 -0.012 0.000 1.082 137 T CB -0.745 68.121 68.868 -0.003 0.000 0.939 137 T HN 0.581 nan 8.240 nan 0.000 0.506 138 c N 2.771 121.357 118.600 -0.023 0.000 2.662 138 c HA 0.440 5.009 4.570 -0.002 0.000 0.420 138 c C 0.543 174.629 174.090 -0.007 0.000 1.314 138 c CA -1.004 55.319 56.329 -0.011 0.000 1.963 138 c CB -0.921 41.558 42.510 -0.052 0.000 2.686 138 c HN 0.468 nan 8.230 nan 0.000 0.609 139 I N 2.801 123.410 120.570 0.065 0.000 2.441 139 I HA 0.665 4.833 4.170 -0.002 0.000 0.295 139 I C 0.610 176.848 176.117 0.202 0.000 0.994 139 I CA 0.701 62.042 61.300 0.068 0.000 1.144 139 I CB 0.596 38.581 38.000 -0.025 0.000 1.314 139 I HN 1.035 nan 8.210 nan 0.000 0.445 140 G N 4.296 113.167 108.800 0.117 0.000 2.675 140 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.686 140 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.686 140 G C -0.709 174.321 174.900 0.217 0.000 1.215 140 G CA -0.941 44.271 45.100 0.187 0.000 0.777 140 G HN 0.648 nan 8.290 nan 0.000 0.638 141 T N 1.064 115.719 114.554 0.169 0.000 2.887 141 T HA 0.524 4.873 4.350 -0.002 0.000 0.288 141 T C -0.559 174.206 174.700 0.107 0.000 1.021 141 T CA -0.386 61.807 62.100 0.156 0.000 1.000 141 T CB 1.863 70.740 68.868 0.015 0.000 1.034 141 T HN 0.744 nan 8.240 nan 0.000 0.467 142 D N 3.521 123.985 120.400 0.107 0.000 2.344 142 D HA 0.154 4.792 4.640 -0.002 0.000 0.253 142 D C -1.140 175.294 176.300 0.223 0.000 1.255 142 D CA -2.164 51.941 54.000 0.175 0.000 0.894 142 D CB 1.330 42.231 40.800 0.168 0.000 1.067 142 D HN 0.099 nan 8.370 nan 0.000 0.492 143 P HA -0.140 nan 4.420 nan 0.000 0.218 143 P C 0.736 178.353 177.300 0.528 0.000 1.148 143 P CA 0.711 63.951 63.100 0.233 0.000 0.822 143 P CB 0.368 32.088 31.700 0.034 0.000 0.784 144 N N -0.438 118.621 118.700 0.599 0.000 2.362 144 N HA 0.008 4.747 4.740 -0.002 0.000 0.204 144 N C 0.927 176.689 175.510 0.420 0.000 1.166 144 N CA 0.112 53.505 53.050 0.571 0.000 0.831 144 N CB -0.224 38.522 38.487 0.432 0.000 1.008 144 N HN -0.103 nan 8.380 nan 0.000 0.472 145 R N -0.933 119.784 120.500 0.361 0.000 2.535 145 R HA 0.221 4.559 4.340 -0.002 0.000 0.323 145 R C 0.394 176.870 176.300 0.295 0.000 0.979 145 R CA -0.078 56.171 56.100 0.248 0.000 1.120 145 R CB -0.287 30.084 30.300 0.118 0.000 1.306 145 R HN 0.263 nan 8.270 nan 0.000 0.540 146 N N 0.086 118.980 118.700 0.323 0.000 2.230 146 N HA 0.106 4.845 4.740 -0.002 0.000 0.202 146 N C -0.660 174.812 175.510 -0.064 0.000 1.119 146 N CA -0.032 53.114 53.050 0.161 0.000 0.851 146 N CB 0.422 38.871 38.487 -0.062 0.000 0.990 146 N HN -0.107 nan 8.380 nan 0.000 0.497 147 F N 0.639 120.664 119.950 0.125 0.000 2.403 147 F HA 0.193 4.719 4.527 -0.002 0.000 0.326 147 F C 1.026 176.857 175.800 0.052 0.000 1.081 147 F CA -0.842 57.123 58.000 -0.058 0.000 1.041 147 F CB 0.729 39.694 39.000 -0.060 0.000 1.234 147 F HN -0.148 nan 8.300 nan 0.000 0.503 148 D N 2.209 122.660 120.400 0.085 0.000 2.671 148 D HA 0.314 4.953 4.640 -0.002 0.000 0.228 148 D C -0.838 175.659 176.300 0.329 0.000 1.102 148 D CA 0.285 54.386 54.000 0.169 0.000 1.044 148 D CB -0.328 40.539 40.800 0.111 0.000 1.113 148 D HN 0.516 nan 8.370 nan 0.000 0.480 149 A N 0.666 123.640 122.820 0.257 0.000 2.702 149 A HA 0.566 4.884 4.320 -0.002 0.000 0.305 149 A C 0.988 178.346 177.584 -0.378 0.000 1.213 149 A CA -0.264 51.788 52.037 0.025 0.000 0.745 149 A CB 0.614 19.797 19.000 0.306 0.000 1.161 149 A HN 0.305 nan 8.150 nan 0.000 0.445 150 G N 0.970 109.408 108.800 -0.604 0.000 2.356 150 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.296 150 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.296 150 G C 0.248 175.095 174.900 -0.088 0.000 1.022 150 G CA 0.600 45.434 45.100 -0.444 0.000 0.961 150 G HN 1.645 nan 8.290 nan 0.000 0.510 151 W N -0.888 120.338 121.300 -0.124 0.000 2.476 151 W HA 0.277 4.936 4.660 -0.002 0.000 0.338 151 W C 1.308 177.803 176.519 -0.040 0.000 1.328 151 W CA 0.664 57.976 57.345 -0.054 0.000 1.300 151 W CB -0.156 29.272 29.460 -0.052 0.000 1.252 151 W HN 0.964 nan 8.180 nan 0.000 0.568 152 c N 4.912 123.000 118.600 -0.853 0.000 4.297 152 c HA -0.311 4.257 4.570 -0.002 0.000 0.290 152 c C 2.084 175.911 174.090 -0.438 0.000 1.444 152 c CA 2.040 57.831 56.329 -0.897 0.000 1.982 152 c CB -2.530 38.960 42.510 -1.700 0.000 1.276 152 c HN 0.935 nan 8.230 nan 0.000 0.797 153 T N -4.343 110.067 114.554 -0.240 0.000 3.054 153 T HA 0.318 4.667 4.350 -0.002 0.000 0.259 153 T C 0.575 175.223 174.700 -0.086 0.000 1.092 153 T CA 1.330 63.354 62.100 -0.126 0.000 1.121 153 T CB 0.440 69.272 68.868 -0.059 0.000 0.912 153 T HN 0.856 nan 8.240 nan 0.000 0.489 154 T N -0.918 113.588 114.554 -0.079 0.000 2.885 154 T HA 0.485 4.834 4.350 -0.002 0.000 0.322 154 T C 0.457 175.131 174.700 -0.043 0.000 1.387 154 T CA 0.346 62.414 62.100 -0.053 0.000 1.041 154 T CB 0.943 69.791 68.868 -0.035 0.000 1.287 154 T HN 0.850 nan 8.240 nan 0.000 0.491 155 G N 1.279 110.053 108.800 -0.043 0.000 2.203 155 G HA2 0.176 4.135 3.960 -0.002 0.000 0.263 155 G HA3 0.176 4.135 3.960 -0.002 0.000 0.263 155 G C 0.170 175.049 174.900 -0.036 0.000 1.012 155 G CA 0.384 45.465 45.100 -0.032 0.000 0.749 155 G HN 1.453 nan 8.290 nan 0.000 0.512 156 A N -1.250 121.527 122.820 -0.070 0.000 2.520 156 A HA 0.885 5.203 4.320 -0.002 0.000 0.298 156 A C -0.091 177.442 177.584 -0.086 0.000 1.051 156 A CA 0.596 52.584 52.037 -0.081 0.000 0.690 156 A CB 1.568 20.484 19.000 -0.140 0.000 1.281 156 A HN 1.578 nan 8.150 nan 0.000 0.402 157 S N -0.097 115.583 115.700 -0.032 0.000 2.578 157 S HA 0.505 4.973 4.470 -0.002 0.000 0.283 157 S C 1.157 175.810 174.600 0.089 0.000 1.195 157 S CA 0.369 58.577 58.200 0.013 0.000 1.050 157 S CB 0.798 64.022 63.200 0.039 0.000 1.012 157 S HN 1.433 nan 8.310 nan 0.000 0.511 158 T N 0.120 114.722 114.554 0.080 0.000 3.122 158 T HA 0.201 4.550 4.350 -0.002 0.000 0.250 158 T C 0.045 174.874 174.700 0.216 0.000 1.067 158 T CA -0.264 61.938 62.100 0.170 0.000 0.966 158 T CB -0.144 68.756 68.868 0.053 0.000 1.002 158 T HN 0.491 nan 8.240 nan 0.000 0.542 159 D N 2.433 122.881 120.400 0.079 0.000 2.280 159 D HA 0.268 4.907 4.640 -0.002 0.000 0.236 159 D C -1.639 174.360 176.300 -0.501 0.000 1.082 159 D CA -2.483 51.424 54.000 -0.155 0.000 0.834 159 D CB 2.441 43.187 40.800 -0.090 0.000 1.100 159 D HN -0.040 nan 8.370 nan 0.000 0.486 160 P HA -0.067 nan 4.420 nan 0.000 0.225 160 P C 1.077 178.116 177.300 -0.436 0.000 1.148 160 P CA 0.536 62.933 63.100 -1.173 0.000 0.779 160 P CB 0.163 31.394 31.700 -0.782 0.000 0.780 161 c N -0.819 117.624 118.600 -0.261 0.000 2.618 161 c HA 0.160 4.729 4.570 -0.002 0.000 0.264 161 c C 0.827 174.864 174.090 -0.088 0.000 1.334 161 c CA -0.104 56.152 56.329 -0.122 0.000 1.731 161 c CB -1.378 41.081 42.510 -0.085 0.000 1.852 161 c HN 0.195 nan 8.230 nan 0.000 0.566 162 D N 0.736 121.081 120.400 -0.090 0.000 2.229 162 D HA 0.143 4.781 4.640 -0.002 0.000 0.249 162 D C 0.985 177.259 176.300 -0.044 0.000 1.027 162 D CA -0.280 53.689 54.000 -0.052 0.000 0.923 162 D CB 0.573 41.357 40.800 -0.026 0.000 1.174 162 D HN 0.133 nan 8.370 nan 0.000 0.443 163 E N -0.206 119.945 120.200 -0.082 0.000 2.347 163 E HA -0.066 4.283 4.350 -0.002 0.000 0.196 163 E C 0.995 177.554 176.600 -0.067 0.000 1.008 163 E CA 0.830 57.149 56.400 -0.135 0.000 0.852 163 E CB -0.003 29.597 29.700 -0.167 0.000 0.783 163 E HN 0.511 nan 8.360 nan 0.000 0.505 164 T N -1.974 112.574 114.554 -0.010 0.000 3.243 164 T HA 0.048 4.396 4.350 -0.002 0.000 0.264 164 T C 0.293 175.043 174.700 0.083 0.000 1.000 164 T CA -0.687 61.431 62.100 0.029 0.000 0.901 164 T CB -0.665 68.203 68.868 0.001 0.000 1.083 164 T HN -0.076 nan 8.240 nan 0.000 0.559 165 Y N 2.433 122.714 120.300 -0.032 0.000 2.810 165 Y HA 0.157 4.705 4.550 -0.002 0.000 0.332 165 Y C 1.531 177.448 175.900 0.028 0.000 1.243 165 Y CA -1.445 56.646 58.100 -0.015 0.000 1.537 165 Y CB 0.250 38.703 38.460 -0.011 0.000 1.265 165 Y HN 0.548 nan 8.280 nan 0.000 0.572 166 c N 4.261 122.618 118.600 -0.404 0.000 2.697 166 c HA 0.670 5.239 4.570 -0.002 0.000 0.267 166 c C 1.072 174.991 174.090 -0.285 0.000 1.278 166 c CA 0.028 56.176 56.329 -0.301 0.000 1.708 166 c CB -1.527 40.726 42.510 -0.429 0.000 1.860 166 c HN 1.424 nan 8.230 nan 0.000 0.589 167 G N 1.077 109.177 108.800 -1.167 0.000 2.710 167 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.668 167 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.668 167 G C 0.481 175.294 174.900 -0.145 0.000 1.320 167 G CA 0.276 44.961 45.100 -0.692 0.000 0.860 167 G HN 1.167 nan 8.290 nan 0.000 0.538 168 S N -0.670 115.045 115.700 0.026 0.000 2.470 168 S HA 0.602 5.071 4.470 -0.002 0.000 0.225 168 S C 1.063 175.664 174.600 0.001 0.000 1.006 168 S CA 1.718 59.992 58.200 0.123 0.000 0.934 168 S CB 0.183 63.429 63.200 0.077 0.000 0.778 168 S HN 2.496 nan 8.310 nan 0.000 0.517 169 A N 0.157 122.812 122.820 -0.274 0.000 2.586 169 A HA 0.752 5.071 4.320 -0.002 0.000 0.291 169 A C -0.597 176.330 177.584 -1.095 0.000 1.062 169 A CA -0.555 50.943 52.037 -0.898 0.000 0.666 169 A CB 0.075 18.762 19.000 -0.521 0.000 1.281 169 A HN 0.973 nan 8.150 nan 0.000 0.421 170 A N 0.376 122.234 122.820 -1.603 0.000 2.540 170 A HA 0.482 4.801 4.320 -0.002 0.000 0.239 170 A C 0.680 177.894 177.584 -0.617 0.000 1.061 170 A CA 1.214 52.611 52.037 -1.067 0.000 0.758 170 A CB -0.742 17.780 19.000 -0.796 0.000 0.991 170 A HN 1.487 nan 8.150 nan 0.000 0.502 171 E N 0.713 120.584 120.200 -0.548 0.000 2.791 171 E HA -0.251 4.097 4.350 -0.002 0.000 0.271 171 E C 1.191 177.587 176.600 -0.339 0.000 1.044 171 E CA 0.733 56.841 56.400 -0.486 0.000 0.814 171 E CB -1.996 27.434 29.700 -0.449 0.000 1.400 171 E HN 1.058 nan 8.360 nan 0.000 0.423 172 S N -0.617 114.898 115.700 -0.307 0.000 2.423 172 S HA -0.099 4.369 4.470 -0.002 0.000 0.231 172 S C 0.822 175.335 174.600 -0.145 0.000 1.014 172 S CA 0.529 58.608 58.200 -0.203 0.000 0.965 172 S CB 0.254 63.351 63.200 -0.171 0.000 0.785 172 S HN 0.176 nan 8.310 nan 0.000 0.495 173 E N 1.688 121.785 120.200 -0.172 0.000 2.313 173 E HA 0.283 4.631 4.350 -0.002 0.000 0.276 173 E C 0.571 177.103 176.600 -0.114 0.000 1.031 173 E CA -0.224 56.104 56.400 -0.120 0.000 0.857 173 E CB 0.963 30.583 29.700 -0.133 0.000 1.040 173 E HN 0.365 nan 8.360 nan 0.000 0.408 174 K N 1.874 122.253 120.400 -0.036 0.000 2.103 174 K HA -0.212 4.107 4.320 -0.002 0.000 0.207 174 K C 1.414 177.970 176.600 -0.072 0.000 1.048 174 K CA 1.520 57.786 56.287 -0.035 0.000 0.930 174 K CB 0.146 32.659 32.500 0.022 0.000 0.716 174 K HN 0.337 nan 8.250 nan 0.000 0.444 175 E N -0.279 119.871 120.200 -0.083 0.000 2.072 175 E HA -0.128 4.220 4.350 -0.002 0.000 0.190 175 E C 2.100 178.613 176.600 -0.145 0.000 0.982 175 E CA 1.824 58.160 56.400 -0.106 0.000 0.803 175 E CB -0.302 29.326 29.700 -0.121 0.000 0.755 175 E HN 0.440 nan 8.360 nan 0.000 0.453 176 T N -0.709 113.704 114.554 -0.235 0.000 2.904 176 T HA -0.088 4.260 4.350 -0.002 0.000 0.267 176 T C 1.869 176.335 174.700 -0.390 0.000 1.059 176 T CA 1.190 63.053 62.100 -0.394 0.000 1.137 176 T CB -0.101 68.317 68.868 -0.749 0.000 0.879 176 T HN -0.072 nan 8.240 nan 0.000 0.467 177 K N 2.424 122.646 120.400 -0.296 0.000 2.057 177 K HA 0.194 4.512 4.320 -0.002 0.000 0.207 177 K C 2.389 178.925 176.600 -0.107 0.000 1.049 177 K CA 1.477 57.631 56.287 -0.220 0.000 0.931 177 K CB -1.068 31.334 32.500 -0.164 0.000 0.714 177 K HN 0.404 nan 8.250 nan 0.000 0.440 178 A N 0.814 123.597 122.820 -0.062 0.000 1.898 178 A HA -0.090 4.228 4.320 -0.002 0.000 0.216 178 A C 2.289 179.929 177.584 0.094 0.000 1.181 178 A CA 1.562 53.608 52.037 0.015 0.000 0.620 178 A CB -0.734 18.267 19.000 0.003 0.000 0.819 178 A HN 0.413 nan 8.150 nan 0.000 0.442 179 L N -0.751 120.528 121.223 0.092 0.000 2.027 179 L HA -0.100 4.238 4.340 -0.002 0.000 0.206 179 L C 2.781 179.763 176.870 0.186 0.000 1.074 179 L CA 1.538 56.503 54.840 0.208 0.000 0.745 179 L CB -0.343 41.889 42.059 0.288 0.000 0.898 179 L HN 0.368 nan 8.230 nan 0.000 0.433 180 A N -0.578 122.262 122.820 0.034 0.000 1.930 180 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 180 A C 1.879 179.541 177.584 0.130 0.000 1.175 180 A CA 1.869 53.853 52.037 -0.090 0.000 0.627 180 A CB -0.679 18.021 19.000 -0.500 0.000 0.815 180 A HN 0.496 nan 8.150 nan 0.000 0.443 181 D N -1.134 119.316 120.400 0.083 0.000 2.117 181 D HA -0.129 4.509 4.640 -0.002 0.000 0.197 181 D C 1.586 177.970 176.300 0.141 0.000 0.987 181 D CA 1.208 55.268 54.000 0.100 0.000 0.829 181 D CB -0.389 40.452 40.800 0.068 0.000 0.961 181 D HN 0.480 nan 8.370 nan 0.000 0.460 182 F N 1.023 121.017 119.950 0.073 0.000 2.146 182 F HA -0.059 4.467 4.527 -0.002 0.000 0.298 182 F C 2.143 177.999 175.800 0.093 0.000 1.096 182 F CA 1.033 59.083 58.000 0.083 0.000 1.275 182 F CB -0.113 38.961 39.000 0.124 0.000 1.008 182 F HN -0.122 nan 8.300 nan 0.000 0.480 183 I N -0.054 120.629 120.570 0.188 0.000 2.315 183 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 183 I C 2.477 178.620 176.117 0.043 0.000 1.117 183 I CA 1.087 62.445 61.300 0.096 0.000 1.404 183 I CB -0.459 37.641 38.000 0.167 0.000 1.071 183 I HN 0.097 nan 8.210 nan 0.000 0.419 184 R N 0.684 121.261 120.500 0.128 0.000 2.092 184 R HA -0.118 4.221 4.340 -0.002 0.000 0.231 184 R C 1.828 178.115 176.300 -0.022 0.000 1.119 184 R CA 1.253 57.398 56.100 0.074 0.000 0.970 184 R CB -0.293 30.093 30.300 0.143 0.000 0.864 184 R HN 0.371 nan 8.270 nan 0.000 0.440 185 N N 0.549 119.202 118.700 -0.078 0.000 2.512 185 N HA -0.051 4.688 4.740 -0.002 0.000 0.183 185 N C -0.317 175.085 175.510 -0.180 0.000 1.073 185 N CA 0.767 53.740 53.050 -0.127 0.000 0.911 185 N CB 0.070 38.465 38.487 -0.154 0.000 0.964 185 N HN 0.168 nan 8.380 nan 0.000 0.447 186 N N -0.023 118.548 118.700 -0.216 0.000 2.623 186 N HA 0.030 4.769 4.740 -0.002 0.000 0.256 186 N C 0.201 175.699 175.510 -0.021 0.000 1.045 186 N CA 0.076 53.037 53.050 -0.149 0.000 0.863 186 N CB 1.594 39.907 38.487 -0.290 0.000 1.182 186 N HN 0.003 nan 8.380 nan 0.000 0.523 187 S N 0.697 116.394 115.700 -0.006 0.000 2.434 187 S HA -0.363 4.106 4.470 -0.002 0.000 0.303 187 S C 1.516 176.130 174.600 0.023 0.000 1.373 187 S CA 2.287 60.487 58.200 0.000 0.000 1.298 187 S CB -1.218 61.981 63.200 -0.003 0.000 1.581 187 S HN 0.657 nan 8.310 nan 0.000 0.788 188 S N 0.636 116.368 115.700 0.054 0.000 2.497 188 S HA 0.437 4.905 4.470 -0.002 0.000 0.221 188 S C 0.598 175.244 174.600 0.076 0.000 1.037 188 S CA -0.033 58.211 58.200 0.073 0.000 0.920 188 S CB -0.349 62.925 63.200 0.124 0.000 0.800 188 S HN 0.638 nan 8.310 nan 0.000 0.505 189 I N 2.803 123.443 120.570 0.117 0.000 2.396 189 I HA 0.241 4.409 4.170 -0.002 0.000 0.289 189 I C 0.883 177.064 176.117 0.106 0.000 1.056 189 I CA -0.414 60.972 61.300 0.145 0.000 1.365 189 I CB 1.030 39.176 38.000 0.243 0.000 1.407 189 I HN 0.079 nan 8.210 nan 0.000 0.509 190 K N 4.986 125.453 120.400 0.112 0.000 2.367 190 K HA 0.432 4.750 4.320 -0.002 0.000 0.195 190 K C 0.084 176.834 176.600 0.250 0.000 1.060 190 K CA 0.176 56.549 56.287 0.144 0.000 1.022 190 K CB 1.014 33.586 32.500 0.120 0.000 0.894 190 K HN 0.652 nan 8.250 nan 0.000 0.540 191 A N 0.560 123.534 122.820 0.257 0.000 2.549 191 A HA 0.595 4.913 4.320 -0.002 0.000 0.297 191 A C -2.072 175.751 177.584 0.399 0.000 1.061 191 A CA -0.652 51.593 52.037 0.346 0.000 0.690 191 A CB 1.221 20.425 19.000 0.340 0.000 1.287 191 A HN 0.135 nan 8.150 nan 0.000 0.402 192 Y N 1.787 122.254 120.300 0.280 0.000 2.338 192 Y HA 0.712 5.261 4.550 -0.002 0.000 0.333 192 Y C -1.558 174.551 175.900 0.348 0.000 0.968 192 Y CA -0.900 57.391 58.100 0.317 0.000 1.123 192 Y CB 1.379 39.966 38.460 0.212 0.000 1.165 192 Y HN 0.609 nan 8.280 nan 0.000 0.452 193 L N 6.035 127.121 121.223 -0.229 0.000 2.356 193 L HA 0.597 4.936 4.340 -0.002 0.000 0.277 193 L C -0.433 176.237 176.870 -0.334 0.000 0.996 193 L CA -0.837 53.946 54.840 -0.096 0.000 0.822 193 L CB 2.233 44.326 42.059 0.056 0.000 1.256 193 L HN 0.632 nan 8.230 nan 0.000 0.413 194 T N 4.126 118.590 114.554 -0.151 0.000 2.841 194 T HA 0.603 4.951 4.350 -0.002 0.000 0.285 194 T C -0.682 174.120 174.700 0.170 0.000 0.991 194 T CA -0.430 61.624 62.100 -0.076 0.000 0.966 194 T CB 0.728 69.522 68.868 -0.124 0.000 0.962 194 T HN 0.249 nan 8.240 nan 0.000 0.438 195 I N 6.078 126.728 120.570 0.133 0.000 2.336 195 I HA 0.455 4.624 4.170 -0.002 0.000 0.292 195 I C 0.602 176.818 176.117 0.165 0.000 0.991 195 I CA -0.521 60.885 61.300 0.177 0.000 1.227 195 I CB 0.929 38.989 38.000 0.100 0.000 1.366 195 I HN 0.715 nan 8.210 nan 0.000 0.466 196 H N 3.238 122.399 119.070 0.152 0.000 2.906 196 H HA 0.696 5.250 4.556 -0.002 0.000 0.337 196 H C -0.432 175.038 175.328 0.237 0.000 1.257 196 H CA -0.649 55.518 56.048 0.199 0.000 1.192 196 H CB 2.646 32.511 29.762 0.171 0.000 1.912 196 H HN 0.624 nan 8.280 nan 0.000 0.573 197 S N -0.046 115.918 115.700 0.441 0.000 2.607 197 S HA 0.514 4.982 4.470 -0.002 0.000 0.273 197 S C -1.487 173.332 174.600 0.366 0.000 1.148 197 S CA -0.880 57.545 58.200 0.376 0.000 0.833 197 S CB 1.797 65.248 63.200 0.418 0.000 1.130 197 S HN 0.619 nan 8.310 nan 0.000 0.470 198 Y N -1.374 118.980 120.300 0.089 0.000 2.650 198 Y HA 0.930 5.479 4.550 -0.002 0.000 0.331 198 Y C 0.753 176.610 175.900 -0.071 0.000 1.082 198 Y CA -0.852 57.239 58.100 -0.016 0.000 1.171 198 Y CB 1.410 39.795 38.460 -0.126 0.000 1.326 198 Y HN 0.741 nan 8.280 nan 0.000 0.513 199 S N -1.612 114.091 115.700 0.004 0.000 4.575 199 S HA -0.112 4.356 4.470 -0.002 0.000 0.051 199 S C -0.622 173.842 174.600 -0.226 0.000 0.854 199 S CA 0.050 58.184 58.200 -0.111 0.000 1.004 199 S CB -0.836 62.237 63.200 -0.212 0.000 0.457 199 S HN 0.794 nan 8.310 nan 0.000 0.794 200 Q N 0.424 119.988 119.800 -0.393 0.000 2.453 200 Q HA -0.144 4.195 4.340 -0.002 0.000 0.350 200 Q C -0.685 174.773 176.000 -0.903 0.000 1.447 200 Q CA 1.084 56.237 55.803 -1.084 0.000 0.968 200 Q CB -1.154 27.097 28.738 -0.812 0.000 1.175 200 Q HN 0.614 nan 8.270 nan 0.000 0.354 201 M N 0.917 120.218 119.600 -0.498 0.000 2.575 201 M HA 0.621 5.099 4.480 -0.002 0.000 0.284 201 M C -0.648 175.678 176.300 0.044 0.000 1.253 201 M CA -0.811 54.422 55.300 -0.112 0.000 0.861 201 M CB 2.179 34.694 32.600 -0.141 0.000 1.733 201 M HN 0.168 nan 8.290 nan 0.000 0.462 202 I N 3.066 123.638 120.570 0.003 0.000 2.389 202 I HA 0.479 4.647 4.170 -0.002 0.000 0.288 202 I C -1.141 174.938 176.117 -0.064 0.000 0.999 202 I CA -0.579 60.575 61.300 -0.243 0.000 1.129 202 I CB 1.324 39.047 38.000 -0.461 0.000 1.288 202 I HN 0.475 nan 8.210 nan 0.000 0.444 203 L N 7.005 128.190 121.223 -0.063 0.000 2.334 203 L HA 0.594 4.933 4.340 -0.002 0.000 0.273 203 L C -0.866 176.048 176.870 0.073 0.000 1.013 203 L CA -0.923 53.866 54.840 -0.086 0.000 0.816 203 L CB 1.539 43.498 42.059 -0.167 0.000 1.278 203 L HN 0.488 nan 8.230 nan 0.000 0.431 204 Y N 0.504 120.785 120.300 -0.031 0.000 2.638 204 Y HA 0.766 5.314 4.550 -0.002 0.000 0.339 204 Y C -2.947 172.776 175.900 -0.296 0.000 1.084 204 Y CA -3.588 54.400 58.100 -0.188 0.000 1.068 204 Y CB 0.196 38.518 38.460 -0.231 0.000 1.294 204 Y HN 0.271 nan 8.280 nan 0.000 0.480 205 P HA 0.100 nan 4.420 nan 0.000 0.268 205 P C -1.418 175.630 177.300 -0.421 0.000 1.208 205 P CA 0.480 63.223 63.100 -0.595 0.000 0.777 205 P CB 0.290 31.197 31.700 -1.322 0.000 0.875 206 Y N -0.399 119.735 120.300 -0.275 0.000 2.528 206 Y HA 0.325 4.873 4.550 -0.002 0.000 0.335 206 Y C 1.603 177.310 175.900 -0.323 0.000 1.093 206 Y CA 0.213 58.092 58.100 -0.368 0.000 1.134 206 Y CB 1.702 39.822 38.460 -0.567 0.000 1.253 206 Y HN 0.245 nan 8.280 nan 0.000 0.478 207 S N -0.313 115.328 115.700 -0.098 0.000 2.524 207 S HA -0.052 4.417 4.470 -0.002 0.000 0.222 207 S C 1.117 175.687 174.600 -0.050 0.000 1.040 207 S CA -0.094 58.050 58.200 -0.094 0.000 0.915 207 S CB -0.016 63.152 63.200 -0.053 0.000 0.831 207 S HN 0.767 nan 8.310 nan 0.000 0.492 208 Y N 1.437 121.750 120.300 0.022 0.000 2.546 208 Y HA 0.541 5.089 4.550 -0.002 0.000 0.287 208 Y C 0.230 176.063 175.900 -0.111 0.000 1.158 208 Y CA -0.181 57.905 58.100 -0.024 0.000 1.307 208 Y CB -0.101 38.383 38.460 0.039 0.000 1.036 208 Y HN 0.041 nan 8.280 nan 0.000 0.532 209 D N -2.063 118.140 120.400 -0.328 0.000 2.639 209 D HA 0.176 4.814 4.640 -0.002 0.000 0.271 209 D C -0.672 175.430 176.300 -0.330 0.000 1.254 209 D CA -1.019 52.798 54.000 -0.306 0.000 0.810 209 D CB 0.293 40.966 40.800 -0.213 0.000 1.351 209 D HN -0.054 nan 8.370 nan 0.000 0.427 210 Y N 0.296 120.545 120.300 -0.086 0.000 2.529 210 Y HA 0.076 4.625 4.550 -0.002 0.000 0.290 210 Y C 1.021 176.883 175.900 -0.063 0.000 1.177 210 Y CA -0.042 58.020 58.100 -0.064 0.000 1.305 210 Y CB 0.197 38.633 38.460 -0.040 0.000 1.047 210 Y HN 0.134 nan 8.280 nan 0.000 0.522 211 K N 1.064 121.468 120.400 0.006 0.000 2.380 211 K HA 0.183 4.501 4.320 -0.002 0.000 0.267 211 K C -0.726 175.923 176.600 0.081 0.000 0.990 211 K CA -0.010 56.268 56.287 -0.015 0.000 0.946 211 K CB 0.691 33.099 32.500 -0.154 0.000 0.937 211 K HN 0.133 nan 8.250 nan 0.000 0.491 212 L N 2.487 123.778 121.223 0.113 0.000 2.331 212 L HA 0.446 4.784 4.340 -0.002 0.000 0.275 212 L C -1.906 175.079 176.870 0.191 0.000 1.022 212 L CA -2.703 52.229 54.840 0.154 0.000 0.812 212 L CB 1.519 43.639 42.059 0.102 0.000 1.257 212 L HN 0.721 nan 8.230 nan 0.000 0.435 213 P HA -0.007 nan 4.420 nan 0.000 0.272 213 P C 0.206 177.553 177.300 0.079 0.000 1.223 213 P CA -0.231 62.868 63.100 -0.002 0.000 0.784 213 P CB 0.894 32.272 31.700 -0.538 0.000 0.923 214 E N 3.089 123.385 120.200 0.159 0.000 2.097 214 E HA -0.231 4.117 4.350 -0.002 0.000 0.196 214 E C 0.621 177.257 176.600 0.060 0.000 1.000 214 E CA 1.813 58.277 56.400 0.106 0.000 0.804 214 E CB -0.411 29.354 29.700 0.108 0.000 0.740 214 E HN 0.688 nan 8.360 nan 0.000 0.454 215 N N 0.282 119.012 118.700 0.050 0.000 2.466 215 N HA -0.001 4.738 4.740 -0.002 0.000 0.251 215 N C 0.980 176.448 175.510 -0.069 0.000 1.164 215 N CA 0.140 53.190 53.050 -0.001 0.000 0.888 215 N CB -0.049 38.429 38.487 -0.016 0.000 1.177 215 N HN 0.049 nan 8.380 nan 0.000 0.498 216 N N 1.584 120.251 118.700 -0.054 0.000 2.094 216 N HA -0.245 4.493 4.740 -0.002 0.000 0.191 216 N C 1.799 177.252 175.510 -0.095 0.000 1.023 216 N CA 1.784 54.785 53.050 -0.082 0.000 0.857 216 N CB -0.148 38.357 38.487 0.030 0.000 1.013 216 N HN 0.486 nan 8.380 nan 0.000 0.426 217 A N 0.280 123.082 122.820 -0.029 0.000 1.902 217 A HA -0.170 4.148 4.320 -0.002 0.000 0.217 217 A C 2.172 179.735 177.584 -0.036 0.000 1.181 217 A CA 1.699 53.732 52.037 -0.008 0.000 0.623 217 A CB -0.856 18.157 19.000 0.021 0.000 0.818 217 A HN 0.614 nan 8.150 nan 0.000 0.443 218 E N -0.133 120.046 120.200 -0.036 0.000 2.072 218 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 218 E C 1.950 178.488 176.600 -0.104 0.000 0.985 218 E CA 1.005 57.394 56.400 -0.019 0.000 0.801 218 E CB -0.195 29.546 29.700 0.069 0.000 0.750 218 E HN 0.624 nan 8.360 nan 0.000 0.452 219 L N 1.167 122.263 121.223 -0.212 0.000 2.083 219 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 219 L C 2.695 179.310 176.870 -0.425 0.000 1.083 219 L CA 0.997 55.619 54.840 -0.363 0.000 0.752 219 L CB -0.652 40.898 42.059 -0.848 0.000 0.899 219 L HN 0.305 nan 8.230 nan 0.000 0.433 220 N N 0.354 118.829 118.700 -0.375 0.000 2.120 220 N HA -0.189 4.550 4.740 -0.002 0.000 0.188 220 N C 1.554 177.019 175.510 -0.075 0.000 1.024 220 N CA 1.243 54.278 53.050 -0.025 0.000 0.852 220 N CB 0.044 38.618 38.487 0.146 0.000 1.003 220 N HN 0.340 nan 8.380 nan 0.000 0.424 221 N N 1.208 119.847 118.700 -0.102 0.000 2.188 221 N HA -0.122 4.617 4.740 -0.002 0.000 0.184 221 N C 1.717 177.092 175.510 -0.225 0.000 1.018 221 N CA 0.386 53.362 53.050 -0.123 0.000 0.858 221 N CB -0.449 38.001 38.487 -0.062 0.000 0.989 221 N HN 0.260 nan 8.380 nan 0.000 0.426 222 L N 1.115 122.181 121.223 -0.262 0.000 2.027 222 L HA 0.060 4.399 4.340 -0.002 0.000 0.206 222 L C 2.054 178.693 176.870 -0.386 0.000 1.074 222 L CA 1.468 56.107 54.840 -0.335 0.000 0.745 222 L CB -1.050 40.804 42.059 -0.341 0.000 0.898 222 L HN 0.097 nan 8.230 nan 0.000 0.433 223 A N -0.527 122.068 122.820 -0.376 0.000 1.902 223 A HA -0.255 4.063 4.320 -0.002 0.000 0.217 223 A C 2.462 179.559 177.584 -0.812 0.000 1.181 223 A CA 1.933 53.663 52.037 -0.511 0.000 0.623 223 A CB -0.645 18.259 19.000 -0.161 0.000 0.818 223 A HN 0.505 nan 8.150 nan 0.000 0.443 224 K N -0.280 119.519 120.400 -1.002 0.000 2.057 224 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 224 K C 2.124 178.388 176.600 -0.559 0.000 1.049 224 K CA 1.306 56.987 56.287 -1.009 0.000 0.931 224 K CB -0.319 31.850 32.500 -0.553 0.000 0.714 224 K HN 0.369 nan 8.250 nan 0.000 0.440 225 A N 0.840 123.353 122.820 -0.511 0.000 1.930 225 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 225 A C 2.257 179.333 177.584 -0.846 0.000 1.175 225 A CA 1.625 53.301 52.037 -0.602 0.000 0.627 225 A CB -0.560 18.093 19.000 -0.579 0.000 0.815 225 A HN 0.476 nan 8.150 nan 0.000 0.443 226 A N 0.017 122.388 122.820 -0.749 0.000 1.930 226 A HA 0.037 4.356 4.320 -0.002 0.000 0.217 226 A C 2.290 179.625 177.584 -0.416 0.000 1.175 226 A CA 1.943 53.636 52.037 -0.574 0.000 0.627 226 A CB -1.112 17.659 19.000 -0.382 0.000 0.815 226 A HN 1.085 nan 8.150 nan 0.000 0.443 227 V N -1.446 118.234 119.914 -0.390 0.000 2.453 227 V HA -0.177 3.941 4.120 -0.002 0.000 0.247 227 V C 2.205 178.175 176.094 -0.206 0.000 1.048 227 V CA 2.323 64.463 62.300 -0.266 0.000 1.049 227 V CB -0.947 30.818 31.823 -0.098 0.000 0.672 227 V HN 0.556 nan 8.190 nan 0.000 0.457 228 K N 0.730 120.991 120.400 -0.232 0.000 2.032 228 K HA -0.290 4.028 4.320 -0.002 0.000 0.209 228 K C 2.280 178.771 176.600 -0.181 0.000 1.048 228 K CA 2.198 58.381 56.287 -0.174 0.000 0.927 228 K CB -0.226 32.162 32.500 -0.188 0.000 0.712 228 K HN 0.564 nan 8.250 nan 0.000 0.441 229 E N 1.074 121.117 120.200 -0.262 0.000 2.077 229 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 229 E C 1.977 178.486 176.600 -0.151 0.000 0.989 229 E CA 1.128 57.410 56.400 -0.196 0.000 0.800 229 E CB -0.284 29.276 29.700 -0.233 0.000 0.746 229 E HN 0.409 nan 8.360 nan 0.000 0.452 230 L N -0.275 120.835 121.223 -0.189 0.000 2.042 230 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 230 L C 2.211 179.006 176.870 -0.125 0.000 1.076 230 L CA 1.720 56.449 54.840 -0.185 0.000 0.749 230 L CB -0.396 41.460 42.059 -0.340 0.000 0.893 230 L HN 0.271 nan 8.230 nan 0.000 0.432 231 A N -0.852 121.909 122.820 -0.098 0.000 2.067 231 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 231 A C 2.251 179.808 177.584 -0.045 0.000 1.158 231 A CA 1.644 53.661 52.037 -0.034 0.000 0.661 231 A CB -1.009 17.985 19.000 -0.010 0.000 0.801 231 A HN 0.642 nan 8.150 nan 0.000 0.452 232 T N -2.495 112.013 114.554 -0.078 0.000 2.962 232 T HA -0.066 4.282 4.350 -0.002 0.000 0.270 232 T C 1.626 176.253 174.700 -0.122 0.000 1.088 232 T CA 1.356 63.409 62.100 -0.077 0.000 1.127 232 T CB -0.256 68.569 68.868 -0.073 0.000 0.883 232 T HN 0.163 nan 8.240 nan 0.000 0.493 233 L N -0.472 120.626 121.223 -0.207 0.000 2.071 233 L HA 0.270 4.609 4.340 -0.002 0.000 0.201 233 L C 1.336 177.912 176.870 -0.490 0.000 1.076 233 L CA 1.515 56.079 54.840 -0.460 0.000 0.755 233 L CB -0.337 41.307 42.059 -0.692 0.000 0.915 233 L HN 0.283 nan 8.230 nan 0.000 0.445 234 Y N -1.440 118.868 120.300 0.014 0.000 2.563 234 Y HA 0.503 5.052 4.550 -0.002 0.000 0.250 234 Y C 1.502 177.417 175.900 0.025 0.000 1.126 234 Y CA -0.240 57.872 58.100 0.020 0.000 1.231 234 Y CB 0.294 38.767 38.460 0.021 0.000 1.288 234 Y HN 0.159 nan 8.280 nan 0.000 0.537 235 G N 0.314 109.191 108.800 0.129 0.000 2.157 235 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.239 235 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.239 235 G C 0.210 175.175 174.900 0.109 0.000 0.982 235 G CA 0.229 45.386 45.100 0.096 0.000 0.650 235 G HN 0.210 nan 8.290 nan 0.000 0.527 236 T N 1.891 116.533 114.554 0.146 0.000 2.853 236 T HA 0.404 4.753 4.350 -0.002 0.000 0.298 236 T C 0.425 175.243 174.700 0.198 0.000 0.978 236 T CA 0.429 62.636 62.100 0.179 0.000 1.152 236 T CB 0.979 69.992 68.868 0.242 0.000 0.914 236 T HN 0.305 nan 8.240 nan 0.000 0.539 237 K N 3.037 123.550 120.400 0.188 0.000 2.240 237 K HA 0.356 4.675 4.320 -0.002 0.000 0.271 237 K C -1.019 175.735 176.600 0.256 0.000 1.018 237 K CA -0.591 55.807 56.287 0.186 0.000 0.874 237 K CB 1.023 33.582 32.500 0.098 0.000 1.098 237 K HN 0.479 nan 8.250 nan 0.000 0.458 238 Y N 0.594 120.911 120.300 0.028 0.000 2.453 238 Y HA 0.223 4.772 4.550 -0.002 0.000 0.326 238 Y C 1.063 176.991 175.900 0.046 0.000 1.186 238 Y CA -0.671 57.446 58.100 0.027 0.000 1.200 238 Y CB 1.736 40.205 38.460 0.014 0.000 1.247 238 Y HN 0.604 nan 8.280 nan 0.000 0.482 239 T N -0.645 113.980 114.554 0.118 0.000 2.938 239 T HA 0.793 5.142 4.350 -0.002 0.000 0.285 239 T C -1.317 173.454 174.700 0.118 0.000 1.028 239 T CA -0.657 61.474 62.100 0.051 0.000 1.005 239 T CB 1.818 70.631 68.868 -0.091 0.000 1.157 239 T HN 0.573 nan 8.240 nan 0.000 0.550 240 Y N -2.441 117.836 120.300 -0.039 0.000 2.624 240 Y HA 0.808 5.357 4.550 -0.002 0.000 0.334 240 Y C -0.320 175.533 175.900 -0.078 0.000 1.155 240 Y CA -0.772 57.297 58.100 -0.051 0.000 1.046 240 Y CB 1.104 39.561 38.460 -0.005 0.000 1.316 240 Y HN 1.262 nan 8.280 nan 0.000 0.457 241 G N 0.280 109.047 108.800 -0.054 0.000 2.341 241 G HA2 0.397 4.356 3.960 -0.002 0.000 0.293 241 G HA3 0.397 4.356 3.960 -0.002 0.000 0.293 241 G C -3.598 170.757 174.900 -0.908 0.000 1.298 241 G CA -1.232 43.667 45.100 -0.336 0.000 0.868 241 G HN 0.489 nan 8.290 nan 0.000 0.540 242 P HA 0.231 nan 4.420 nan 0.000 0.268 242 P C 1.214 178.266 177.300 -0.414 0.000 1.205 242 P CA 0.713 63.372 63.100 -0.734 0.000 0.771 242 P CB 0.948 32.452 31.700 -0.326 0.000 0.858 243 G N 2.712 111.302 108.800 -0.350 0.000 2.440 243 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.218 243 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.218 243 G C 1.520 176.294 174.900 -0.210 0.000 1.154 243 G CA 0.923 45.861 45.100 -0.269 0.000 0.767 243 G HN 0.551 nan 8.290 nan 0.000 0.552 244 A N 0.484 123.207 122.820 -0.161 0.000 1.940 244 A HA -0.033 4.285 4.320 -0.002 0.000 0.219 244 A C 2.582 180.193 177.584 0.044 0.000 1.176 244 A CA 2.824 54.785 52.037 -0.125 0.000 0.631 244 A CB -0.777 18.065 19.000 -0.263 0.000 0.814 244 A HN 0.591 nan 8.150 nan 0.000 0.446 245 T N -5.426 109.158 114.554 0.050 0.000 3.037 245 T HA 0.056 4.404 4.350 -0.002 0.000 0.252 245 T C 1.561 176.234 174.700 -0.045 0.000 1.073 245 T CA 1.297 63.436 62.100 0.065 0.000 1.091 245 T CB -0.100 68.791 68.868 0.038 0.000 0.935 245 T HN 0.227 nan 8.240 nan 0.000 0.488 246 T N 1.176 115.656 114.554 -0.123 0.000 3.009 246 T HA 0.398 4.747 4.350 -0.002 0.000 0.258 246 T C 1.493 176.095 174.700 -0.164 0.000 1.063 246 T CA 0.640 62.644 62.100 -0.160 0.000 1.139 246 T CB 0.041 68.779 68.868 -0.216 0.000 0.890 246 T HN 0.473 nan 8.240 nan 0.000 0.471 247 I N -0.903 119.541 120.570 -0.210 0.000 4.021 247 I HA 0.342 4.511 4.170 -0.002 0.000 0.245 247 I C -1.251 174.763 176.117 -0.172 0.000 1.093 247 I CA -0.436 60.692 61.300 -0.286 0.000 1.702 247 I CB 1.214 38.888 38.000 -0.544 0.000 1.597 247 I HN 0.232 nan 8.210 nan 0.000 0.443 248 Y N -1.063 119.201 120.300 -0.061 0.000 2.732 248 Y HA 0.610 5.159 4.550 -0.002 0.000 0.342 248 Y C -3.142 172.713 175.900 -0.076 0.000 1.203 248 Y CA -2.973 55.100 58.100 -0.045 0.000 1.092 248 Y CB -0.776 37.661 38.460 -0.038 0.000 1.345 248 Y HN -0.085 nan 8.280 nan 0.000 0.458 249 P HA 0.469 nan 4.420 nan 0.000 0.268 249 P C -0.937 176.461 177.300 0.163 0.000 1.204 249 P CA 0.508 63.609 63.100 0.002 0.000 0.768 249 P CB 0.764 32.379 31.700 -0.143 0.000 0.842 250 A N 2.430 125.314 122.820 0.105 0.000 2.604 250 A HA 0.623 4.941 4.320 -0.002 0.000 0.285 250 A C -0.400 177.264 177.584 0.134 0.000 1.095 250 A CA -0.478 51.650 52.037 0.151 0.000 0.842 250 A CB 0.566 19.700 19.000 0.223 0.000 1.385 250 A HN 0.513 nan 8.150 nan 0.000 0.404 251 A N 0.909 123.795 122.820 0.110 0.000 2.322 251 A HA 0.718 5.036 4.320 -0.002 0.000 0.269 251 A C 1.413 179.084 177.584 0.146 0.000 1.094 251 A CA 0.517 52.641 52.037 0.144 0.000 0.807 251 A CB 0.149 19.175 19.000 0.043 0.000 1.047 251 A HN 2.753 nan 8.150 nan 0.000 0.487 252 G N 0.207 109.137 108.800 0.218 0.000 2.132 252 G HA2 0.078 4.037 3.960 -0.002 0.000 0.234 252 G HA3 0.078 4.037 3.960 -0.002 0.000 0.234 252 G C 0.682 175.816 174.900 0.390 0.000 0.989 252 G CA 0.386 45.677 45.100 0.319 0.000 0.676 252 G HN 1.817 nan 8.290 nan 0.000 0.522 253 G N -0.006 108.976 108.800 0.304 0.000 2.444 253 G HA2 0.587 4.546 3.960 -0.002 0.000 0.268 253 G HA3 0.587 4.546 3.960 -0.002 0.000 0.268 253 G C 1.215 176.159 174.900 0.073 0.000 1.203 253 G CA 0.874 46.096 45.100 0.203 0.000 0.835 253 G HN 1.254 nan 8.290 nan 0.000 0.543 254 S N 0.617 116.163 115.700 -0.256 0.000 2.402 254 S HA -0.160 4.309 4.470 -0.002 0.000 0.229 254 S C 1.722 176.194 174.600 -0.213 0.000 1.021 254 S CA 1.630 59.409 58.200 -0.702 0.000 0.974 254 S CB -0.171 62.530 63.200 -0.831 0.000 0.800 254 S HN 0.689 nan 8.310 nan 0.000 0.484 255 D N 1.816 122.230 120.400 0.022 0.000 2.144 255 D HA -0.129 4.510 4.640 -0.002 0.000 0.200 255 D C 1.198 177.544 176.300 0.076 0.000 0.978 255 D CA 1.258 55.347 54.000 0.148 0.000 0.833 255 D CB -0.861 40.033 40.800 0.156 0.000 0.961 255 D HN 0.268 nan 8.370 nan 0.000 0.470 256 D N -0.255 120.218 120.400 0.121 0.000 2.144 256 D HA -0.094 4.544 4.640 -0.002 0.000 0.200 256 D C 1.657 178.147 176.300 0.316 0.000 0.978 256 D CA 0.608 54.745 54.000 0.228 0.000 0.833 256 D CB -0.613 40.468 40.800 0.468 0.000 0.961 256 D HN 0.376 nan 8.370 nan 0.000 0.470 257 W N 2.024 123.379 121.300 0.092 0.000 2.355 257 W HA -0.114 4.544 4.660 -0.002 0.000 0.309 257 W C 2.337 178.840 176.519 -0.028 0.000 1.206 257 W CA 2.285 59.670 57.345 0.065 0.000 1.284 257 W CB -0.399 29.096 29.460 0.058 0.000 1.145 257 W HN -0.051 nan 8.180 nan 0.000 0.502 258 A N -0.590 122.100 122.820 -0.217 0.000 1.908 258 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 258 A C 1.913 179.289 177.584 -0.345 0.000 1.181 258 A CA 1.788 53.524 52.037 -0.502 0.000 0.627 258 A CB -1.654 16.995 19.000 -0.584 0.000 0.818 258 A HN 0.583 nan 8.150 nan 0.000 0.445 259 Y N 0.964 121.111 120.300 -0.255 0.000 2.145 259 Y HA -0.210 4.339 4.550 -0.002 0.000 0.286 259 Y C 1.588 177.372 175.900 -0.194 0.000 1.145 259 Y CA 2.132 60.099 58.100 -0.221 0.000 1.148 259 Y CB -0.120 38.187 38.460 -0.254 0.000 0.981 259 Y HN 0.325 nan 8.280 nan 0.000 0.507 260 D N -0.374 120.010 120.400 -0.027 0.000 2.371 260 D HA -0.119 4.520 4.640 -0.002 0.000 0.221 260 D C 1.644 177.780 176.300 -0.273 0.000 0.986 260 D CA 0.656 54.628 54.000 -0.046 0.000 0.899 260 D CB -0.089 40.793 40.800 0.137 0.000 0.902 260 D HN 0.474 nan 8.370 nan 0.000 0.530 261 Q N -0.679 118.834 119.800 -0.478 0.000 2.451 261 Q HA 0.121 4.460 4.340 -0.002 0.000 0.206 261 Q C 1.353 177.142 176.000 -0.352 0.000 0.947 261 Q CA 0.710 56.216 55.803 -0.494 0.000 0.937 261 Q CB 0.797 29.080 28.738 -0.758 0.000 1.025 261 Q HN 0.365 nan 8.270 nan 0.000 0.511 262 G N 0.788 109.358 108.800 -0.383 0.000 2.184 262 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.206 262 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.206 262 G C 0.127 174.817 174.900 -0.351 0.000 0.995 262 G CA -0.364 44.525 45.100 -0.352 0.000 0.651 262 G HN 0.289 nan 8.290 nan 0.000 0.511 263 I N 1.602 121.963 120.570 -0.349 0.000 2.347 263 I HA 0.206 4.374 4.170 -0.002 0.000 0.294 263 I C 1.432 177.362 176.117 -0.313 0.000 1.090 263 I CA -0.580 60.583 61.300 -0.227 0.000 1.314 263 I CB 1.063 39.001 38.000 -0.105 0.000 1.423 263 I HN -0.143 nan 8.210 nan 0.000 0.503 264 K N 4.730 124.904 120.400 -0.376 0.000 2.366 264 K HA 0.009 4.327 4.320 -0.002 0.000 0.198 264 K C -0.345 175.927 176.600 -0.547 0.000 1.044 264 K CA 0.876 56.832 56.287 -0.553 0.000 0.973 264 K CB -0.067 32.034 32.500 -0.665 0.000 0.767 264 K HN 0.404 nan 8.250 nan 0.000 0.475 265 Y N -0.070 120.240 120.300 0.016 0.000 2.402 265 Y HA 0.315 4.864 4.550 -0.002 0.000 0.332 265 Y C -0.028 175.839 175.900 -0.055 0.000 0.960 265 Y CA -0.810 57.273 58.100 -0.027 0.000 1.228 265 Y CB 1.619 40.178 38.460 0.165 0.000 1.120 265 Y HN -0.286 nan 8.280 nan 0.000 0.491 266 S N 4.629 120.171 115.700 -0.263 0.000 2.672 266 S HA 0.806 5.274 4.470 -0.002 0.000 0.291 266 S C -1.537 172.833 174.600 -0.382 0.000 1.145 266 S CA -0.431 57.731 58.200 -0.063 0.000 1.013 266 S CB 0.187 63.447 63.200 0.101 0.000 1.017 266 S HN 0.361 nan 8.310 nan 0.000 0.487 267 F N 1.625 121.718 119.950 0.238 0.000 2.578 267 F HA 0.485 5.010 4.527 -0.002 0.000 0.311 267 F C 0.386 176.269 175.800 0.138 0.000 1.094 267 F CA -0.600 57.491 58.000 0.153 0.000 0.923 267 F CB 2.457 41.548 39.000 0.152 0.000 1.230 267 F HN 0.300 nan 8.300 nan 0.000 0.450 268 T N 3.090 117.779 114.554 0.226 0.000 2.771 268 T HA 0.518 4.867 4.350 -0.002 0.000 0.281 268 T C -0.929 173.834 174.700 0.106 0.000 0.982 268 T CA -0.325 61.862 62.100 0.145 0.000 0.978 268 T CB 0.290 69.127 68.868 -0.052 0.000 0.930 268 T HN 0.151 nan 8.240 nan 0.000 0.447 269 F N 2.430 122.433 119.950 0.089 0.000 2.408 269 F HA 0.381 4.906 4.527 -0.002 0.000 0.344 269 F C 0.941 176.807 175.800 0.111 0.000 1.112 269 F CA -0.893 57.166 58.000 0.098 0.000 1.096 269 F CB 1.182 40.206 39.000 0.040 0.000 1.129 269 F HN 0.332 nan 8.300 nan 0.000 0.486 270 E N 5.114 125.441 120.200 0.212 0.000 2.114 270 E HA 0.339 4.688 4.350 -0.002 0.000 0.266 270 E C -0.208 176.468 176.600 0.126 0.000 0.896 270 E CA -0.263 56.219 56.400 0.137 0.000 0.750 270 E CB 1.651 31.335 29.700 -0.027 0.000 1.121 270 E HN 0.531 nan 8.360 nan 0.000 0.413 271 L N 1.479 122.827 121.223 0.209 0.000 2.682 271 L HA 0.395 4.734 4.340 -0.002 0.000 0.209 271 L C 1.257 178.205 176.870 0.129 0.000 1.195 271 L CA -0.808 54.165 54.840 0.222 0.000 0.869 271 L CB 0.171 42.361 42.059 0.218 0.000 1.599 271 L HN 0.250 nan 8.230 nan 0.000 0.518 272 R N 0.408 120.999 120.500 0.152 0.000 2.734 272 R HA 0.013 4.352 4.340 -0.002 0.000 0.266 272 R C -0.666 175.714 176.300 0.134 0.000 1.044 272 R CA -0.206 55.959 56.100 0.109 0.000 1.128 272 R CB 0.234 30.601 30.300 0.113 0.000 1.010 272 R HN 0.627 nan 8.270 nan 0.000 0.461 273 D N 0.694 121.132 120.400 0.063 0.000 2.489 273 D HA 0.124 4.763 4.640 -0.002 0.000 0.232 273 D C 0.258 176.589 176.300 0.053 0.000 1.230 273 D CA -0.306 53.712 54.000 0.029 0.000 1.101 273 D CB 0.289 41.098 40.800 0.014 0.000 1.198 273 D HN 0.131 nan 8.370 nan 0.000 0.611 274 K N -1.302 119.100 120.400 0.003 0.000 2.358 274 K HA 0.368 4.687 4.320 -0.002 0.000 0.200 274 K C 0.610 177.223 176.600 0.023 0.000 1.030 274 K CA 0.461 56.776 56.287 0.046 0.000 1.097 274 K CB 1.481 33.978 32.500 -0.005 0.000 0.862 274 K HN 0.742 nan 8.250 nan 0.000 0.534 275 G N 1.593 110.269 108.800 -0.206 0.000 2.273 275 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.162 275 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.162 275 G C 0.974 175.679 174.900 -0.325 0.000 1.006 275 G CA 0.155 45.038 45.100 -0.361 0.000 0.704 275 G HN 0.266 nan 8.290 nan 0.000 0.487 276 R N -0.541 119.798 120.500 -0.269 0.000 2.073 276 R HA 0.050 4.388 4.340 -0.002 0.000 0.234 276 R C 1.929 177.929 176.300 -0.500 0.000 1.134 276 R CA 2.195 58.086 56.100 -0.349 0.000 0.952 276 R CB -0.207 29.891 30.300 -0.336 0.000 0.850 276 R HN 0.504 nan 8.270 nan 0.000 0.433 277 Y N -0.993 119.164 120.300 -0.238 0.000 2.498 277 Y HA 0.293 4.841 4.550 -0.002 0.000 0.259 277 Y C 1.515 177.191 175.900 -0.374 0.000 1.086 277 Y CA 0.226 58.189 58.100 -0.228 0.000 1.287 277 Y CB 0.783 39.156 38.460 -0.145 0.000 1.146 277 Y HN 0.427 nan 8.280 nan 0.000 0.523 278 G N 1.086 109.549 108.800 -0.562 0.000 2.556 278 G HA2 -0.387 3.572 3.960 -0.002 0.000 0.283 278 G HA3 -0.387 3.572 3.960 -0.002 0.000 0.283 278 G C 0.563 175.067 174.900 -0.661 0.000 1.177 278 G CA 0.623 44.949 45.100 -1.291 0.000 0.978 278 G HN 0.197 nan 8.290 nan 0.000 0.554 279 F N 0.612 120.480 119.950 -0.136 0.000 2.365 279 F HA 0.225 4.751 4.527 -0.002 0.000 0.300 279 F C 2.132 177.852 175.800 -0.134 0.000 1.090 279 F CA 0.765 58.769 58.000 0.006 0.000 1.408 279 F CB 0.022 39.035 39.000 0.022 0.000 1.060 279 F HN 0.146 nan 8.300 nan 0.000 0.534 280 I N 1.773 122.345 120.570 0.003 0.000 3.257 280 I HA 0.104 4.272 4.170 -0.002 0.000 0.325 280 I C -0.025 176.081 176.117 -0.017 0.000 1.287 280 I CA -0.591 60.665 61.300 -0.074 0.000 1.263 280 I CB -1.322 36.644 38.000 -0.057 0.000 1.550 280 I HN -0.072 nan 8.210 nan 0.000 0.505 281 L N 6.169 127.403 121.223 0.017 0.000 2.462 281 L HA 0.275 4.613 4.340 -0.002 0.000 0.272 281 L C -1.795 175.089 176.870 0.025 0.000 1.166 281 L CA -0.829 54.016 54.840 0.008 0.000 0.880 281 L CB 0.059 42.195 42.059 0.129 0.000 1.142 281 L HN 0.119 nan 8.230 nan 0.000 0.473 282 P HA 0.015 nan 4.420 nan 0.000 0.269 282 P C -0.085 177.187 177.300 -0.046 0.000 1.209 282 P CA -0.043 62.952 63.100 -0.176 0.000 0.776 282 P CB 0.538 31.994 31.700 -0.405 0.000 0.876 283 E N 0.918 121.089 120.200 -0.048 0.000 2.265 283 E HA -0.142 4.206 4.350 -0.002 0.000 0.196 283 E C 1.706 178.220 176.600 -0.144 0.000 0.996 283 E CA 1.468 57.745 56.400 -0.204 0.000 0.832 283 E CB -0.202 29.371 29.700 -0.211 0.000 0.756 283 E HN 0.545 nan 8.360 nan 0.000 0.491 284 S N 0.332 115.966 115.700 -0.110 0.000 2.547 284 S HA -0.115 4.353 4.470 -0.002 0.000 0.235 284 S C 1.607 176.144 174.600 -0.105 0.000 0.980 284 S CA 0.615 58.758 58.200 -0.094 0.000 0.941 284 S CB 0.055 63.204 63.200 -0.085 0.000 0.763 284 S HN 0.241 nan 8.310 nan 0.000 0.532 285 Q N -0.203 119.532 119.800 -0.108 0.000 2.282 285 Q HA 0.380 4.719 4.340 -0.002 0.000 0.206 285 Q C 1.454 177.398 176.000 -0.092 0.000 0.878 285 Q CA -0.136 55.607 55.803 -0.099 0.000 0.944 285 Q CB 0.003 28.697 28.738 -0.074 0.000 1.100 285 Q HN 0.579 nan 8.270 nan 0.000 0.509 286 I N 1.076 121.585 120.570 -0.103 0.000 2.179 286 I HA -0.325 3.844 4.170 -0.002 0.000 0.242 286 I C 2.725 178.670 176.117 -0.288 0.000 1.088 286 I CA 1.316 62.546 61.300 -0.116 0.000 1.357 286 I CB -0.245 37.675 38.000 -0.132 0.000 1.051 286 I HN 0.308 nan 8.210 nan 0.000 0.409 287 Q N 1.587 121.208 119.800 -0.299 0.000 2.030 287 Q HA -0.247 4.092 4.340 -0.002 0.000 0.204 287 Q C 2.271 178.027 176.000 -0.407 0.000 0.986 287 Q CA 2.421 57.920 55.803 -0.507 0.000 0.843 287 Q CB -0.192 28.500 28.738 -0.077 0.000 0.904 287 Q HN 0.517 nan 8.270 nan 0.000 0.420 288 A N 0.186 122.855 122.820 -0.252 0.000 1.902 288 A HA -0.135 4.183 4.320 -0.002 0.000 0.217 288 A C 2.310 179.872 177.584 -0.038 0.000 1.181 288 A CA 1.977 53.874 52.037 -0.233 0.000 0.623 288 A CB -0.937 17.743 19.000 -0.533 0.000 0.818 288 A HN 0.539 nan 8.150 nan 0.000 0.443 289 T N -0.807 113.696 114.554 -0.087 0.000 2.746 289 T HA -0.188 4.160 4.350 -0.002 0.000 0.267 289 T C 1.907 176.585 174.700 -0.037 0.000 1.039 289 T CA 1.676 63.776 62.100 -0.001 0.000 1.142 289 T CB -0.614 68.273 68.868 0.032 0.000 0.866 289 T HN 0.577 nan 8.240 nan 0.000 0.444 290 C N 1.321 120.491 119.300 -0.217 0.000 2.457 290 C HA 0.041 4.500 4.460 -0.002 0.000 0.278 290 C C 2.852 177.757 174.990 -0.142 0.000 1.309 290 C CA 0.124 59.006 59.018 -0.226 0.000 1.735 290 C CB -0.792 26.381 27.740 -0.944 0.000 1.992 290 C HN 0.521 nan 8.230 nan 0.000 0.493 291 E N 1.272 121.356 120.200 -0.195 0.000 2.077 291 E HA -0.198 4.150 4.350 -0.002 0.000 0.193 291 E C 2.164 178.830 176.600 0.111 0.000 0.989 291 E CA 1.597 58.059 56.400 0.103 0.000 0.800 291 E CB -0.562 29.273 29.700 0.225 0.000 0.746 291 E HN 0.838 nan 8.360 nan 0.000 0.452 292 E N 0.317 120.582 120.200 0.108 0.000 2.106 292 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 292 E C 1.874 178.461 176.600 -0.021 0.000 0.984 292 E CA 1.434 57.851 56.400 0.027 0.000 0.806 292 E CB -0.445 29.312 29.700 0.096 0.000 0.750 292 E HN -0.014 nan 8.360 nan 0.000 0.458 293 T N 1.252 115.786 114.554 -0.033 0.000 2.788 293 T HA -0.094 4.255 4.350 -0.002 0.000 0.268 293 T C 1.843 176.528 174.700 -0.026 0.000 1.044 293 T CA 1.373 63.369 62.100 -0.174 0.000 1.139 293 T CB -0.101 68.462 68.868 -0.507 0.000 0.867 293 T HN 0.122 nan 8.240 nan 0.000 0.454 294 M N 0.944 120.695 119.600 0.252 0.000 2.106 294 M HA -0.049 4.429 4.480 -0.002 0.000 0.259 294 M C 2.261 178.683 176.300 0.203 0.000 1.068 294 M CA 1.452 56.966 55.300 0.357 0.000 1.100 294 M CB -1.330 31.485 32.600 0.359 0.000 1.351 294 M HN 0.292 nan 8.290 nan 0.000 0.404 295 L N -0.770 120.518 121.223 0.110 0.000 2.083 295 L HA -0.179 4.159 4.340 -0.002 0.000 0.209 295 L C 2.651 179.573 176.870 0.087 0.000 1.083 295 L CA 1.180 56.066 54.840 0.075 0.000 0.752 295 L CB -0.889 41.172 42.059 0.003 0.000 0.899 295 L HN 0.278 nan 8.230 nan 0.000 0.433 296 A N 0.037 122.876 122.820 0.032 0.000 1.897 296 A HA -0.119 4.199 4.320 -0.002 0.000 0.215 296 A C 2.147 179.798 177.584 0.112 0.000 1.181 296 A CA 0.993 53.056 52.037 0.044 0.000 0.620 296 A CB -0.324 18.694 19.000 0.029 0.000 0.821 296 A HN 0.234 nan 8.150 nan 0.000 0.443 297 I N 0.127 120.728 120.570 0.052 0.000 2.252 297 I HA -0.193 3.976 4.170 -0.002 0.000 0.245 297 I C 2.153 178.378 176.117 0.180 0.000 1.102 297 I CA 1.541 62.878 61.300 0.061 0.000 1.385 297 I CB -1.157 36.893 38.000 0.083 0.000 1.064 297 I HN 0.362 nan 8.210 nan 0.000 0.414 298 K N -0.260 120.289 120.400 0.248 0.000 2.148 298 K HA -0.212 4.106 4.320 -0.002 0.000 0.204 298 K C 2.205 178.946 176.600 0.235 0.000 1.050 298 K CA 1.194 57.681 56.287 0.333 0.000 0.942 298 K CB -0.323 32.403 32.500 0.376 0.000 0.724 298 K HN 0.240 nan 8.250 nan 0.000 0.446 299 Y N 1.260 121.610 120.300 0.084 0.000 2.181 299 Y HA -0.246 4.302 4.550 -0.002 0.000 0.288 299 Y C 1.961 177.878 175.900 0.028 0.000 1.146 299 Y CA 1.117 59.241 58.100 0.040 0.000 1.164 299 Y CB -0.059 38.386 38.460 -0.025 0.000 0.982 299 Y HN -0.252 nan 8.280 nan 0.000 0.515 300 V N -0.492 119.517 119.914 0.158 0.000 2.358 300 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 300 V C 2.229 178.307 176.094 -0.027 0.000 1.047 300 V CA 2.373 64.710 62.300 0.061 0.000 1.035 300 V CB -1.038 30.830 31.823 0.075 0.000 0.658 300 V HN 0.475 nan 8.190 nan 0.000 0.452 301 T N -0.315 114.196 114.554 -0.071 0.000 2.746 301 T HA -0.224 4.124 4.350 -0.002 0.000 0.267 301 T C 1.838 176.292 174.700 -0.410 0.000 1.039 301 T CA 1.879 63.813 62.100 -0.278 0.000 1.142 301 T CB -0.504 68.091 68.868 -0.456 0.000 0.866 301 T HN 0.569 nan 8.240 nan 0.000 0.444 302 N N -0.460 118.068 118.700 -0.287 0.000 2.104 302 N HA -0.165 4.574 4.740 -0.002 0.000 0.190 302 N C 1.854 177.325 175.510 -0.065 0.000 1.024 302 N CA 1.082 54.123 53.050 -0.015 0.000 0.853 302 N CB -0.144 38.416 38.487 0.122 0.000 1.008 302 N HN 0.439 nan 8.380 nan 0.000 0.424 303 Y N 1.340 121.477 120.300 -0.273 0.000 2.133 303 Y HA -0.160 4.388 4.550 -0.002 0.000 0.287 303 Y C 2.223 178.024 175.900 -0.165 0.000 1.134 303 Y CA 1.271 59.234 58.100 -0.227 0.000 1.133 303 Y CB -0.429 37.829 38.460 -0.336 0.000 0.987 303 Y HN -0.145 nan 8.280 nan 0.000 0.502 304 V N 0.595 120.434 119.914 -0.125 0.000 2.343 304 V HA -0.334 3.785 4.120 -0.002 0.000 0.247 304 V C 2.490 178.513 176.094 -0.119 0.000 1.051 304 V CA 1.982 64.150 62.300 -0.221 0.000 1.036 304 V CB -0.815 30.906 31.823 -0.171 0.000 0.654 304 V HN 0.488 nan 8.190 nan 0.000 0.451 305 L N 0.312 121.464 121.223 -0.118 0.000 2.042 305 L HA -0.142 4.196 4.340 -0.002 0.000 0.210 305 L C 2.461 179.298 176.870 -0.055 0.000 1.076 305 L CA 1.872 56.669 54.840 -0.073 0.000 0.749 305 L CB -0.856 41.177 42.059 -0.044 0.000 0.893 305 L HN 0.495 nan 8.230 nan 0.000 0.432 306 G N -2.325 106.432 108.800 -0.072 0.000 2.509 306 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.218 306 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.218 306 G C 0.812 175.552 174.900 -0.268 0.000 1.124 306 G CA 0.153 45.171 45.100 -0.138 0.000 0.776 306 G HN 0.501 nan 8.290 nan 0.000 0.547 307 H N 0.035 118.954 119.070 -0.252 0.000 2.421 307 H HA 0.388 4.943 4.556 -0.002 0.000 0.241 307 H C 0.060 175.359 175.328 -0.048 0.000 1.428 307 H CA -0.407 55.538 56.048 -0.172 0.000 1.136 307 H CB 0.261 29.875 29.762 -0.246 0.000 1.612 307 H HN 0.137 nan 8.280 nan 0.000 0.537 308 L N 0.000 121.232 121.223 0.015 0.000 2.949 308 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 308 L CA 0.000 54.857 54.840 0.028 0.000 0.813 308 L CB 0.000 42.060 42.059 0.002 0.000 0.961 308 L HN 0.000 nan 8.230 nan 0.000 0.502