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 2zuy_1_A DATA FIRST_RESID 3 DATA SEQUENCE PKKRQMEYLT RGLIAVQTEQ GVFVSWRFLG TDHETTAFHL YRDGKRITRD DATA SEQUENCE PIAESTNFLD QNGTADSVYQ VAAVNKGREE KLSKKARVWQ ENVLEVPLAK DATA SEQUENCE PEGGVTPDGK PYTYSANDAS VGDIDGDGEY EMILKWDPSN SKDNAHDGYT DATA SEQUENCE GEVLIDAYKL DGTFLWRINL GRNIRAGAHY TQFMVYDLDG DGKAEIAMKT DATA SEQUENCE ADGTTDGKGH IIGDEQADFR NEQGRILSGP EYLTVFKGET GEALTTVEYE DATA SEQUENCE PPRGKLEDWG DGYGNRMDRF LAGTAYLDGE RPSLVMARGY YTRTVLVAYD DATA SEQUENCE FRNGRLKKRW VFDSNQPGHE AYAGQGNHSL SVADVDGDGK DEIIYGAMAV DATA SEQUENCE DHDGTGLYST GLGHGDAMHV GDLDPSRKGL EVFQVHEDAT KPYGLSLRDA DATA SEQUENCE GTGEILWGVH AGTDVGRGMA AHIDPSYKGS LVWGIDPPGN DGMSYGLFTS DATA SEQUENCE KGEKISDKAP SSANFAIWWD GDLVRELLDH DWDGTIGRPK IEKWDAENGC DATA SEQUENCE LKTIFQPAGV LSNNGTKGNP VLQANLFGDW REEVIWRTED SSALRIYTTT DATA SEQUENCE HLTRHCFYTL MHDPVYRLGI AWQNTAYNQP PHTSFYLGTG MKKPPKPALY DATA SEQUENCE IAGS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.321 177.300 0.034 0.000 1.155 3 P CA 0.000 63.114 63.100 0.024 0.000 0.800 3 P CB 0.000 31.710 31.700 0.017 0.000 0.726 4 K N 1.158 121.584 120.400 0.043 0.000 2.436 4 K HA 0.191 4.507 4.320 -0.008 0.000 0.275 4 K C 0.222 176.874 176.600 0.085 0.000 0.999 4 K CA -0.002 56.326 56.287 0.068 0.000 0.980 4 K CB 0.719 33.266 32.500 0.078 0.000 0.919 4 K HN 0.239 nan 8.250 nan 0.000 0.484 5 K N 3.330 123.810 120.400 0.133 0.000 2.258 5 K HA 0.170 4.485 4.320 -0.008 0.000 0.284 5 K C -0.121 176.641 176.600 0.269 0.000 1.051 5 K CA -0.324 56.074 56.287 0.185 0.000 0.923 5 K CB 1.086 33.736 32.500 0.251 0.000 1.046 5 K HN 0.334 nan 8.250 nan 0.000 0.474 6 R N 2.115 122.675 120.500 0.100 0.000 2.349 6 R HA 0.059 4.394 4.340 -0.008 0.000 0.299 6 R C 0.054 176.200 176.300 -0.256 0.000 1.027 6 R CA -0.548 55.576 56.100 0.040 0.000 0.958 6 R CB 1.092 31.284 30.300 -0.180 0.000 1.047 6 R HN 0.570 nan 8.270 nan 0.000 0.468 7 Q N 3.947 123.559 119.800 -0.313 0.000 2.263 7 Q HA 0.022 4.357 4.340 -0.008 0.000 0.289 7 Q C -0.764 175.150 176.000 -0.143 0.000 1.061 7 Q CA 0.870 56.260 55.803 -0.689 0.000 0.927 7 Q CB 0.572 29.198 28.738 -0.185 0.000 1.154 7 Q HN 0.470 nan 8.270 nan 0.000 0.378 8 M N 2.644 122.112 119.600 -0.221 0.000 2.704 8 M HA 0.348 4.823 4.480 -0.008 0.000 0.284 8 M C -1.019 175.298 176.300 0.028 0.000 1.275 8 M CA -0.887 54.398 55.300 -0.026 0.000 0.811 8 M CB 2.300 34.839 32.600 -0.100 0.000 1.741 8 M HN 0.540 nan 8.290 nan 0.000 0.458 9 E N 0.762 121.045 120.200 0.138 0.000 2.313 9 E HA 0.143 4.488 4.350 -0.008 0.000 0.276 9 E C -1.348 175.394 176.600 0.236 0.000 1.031 9 E CA -0.244 56.247 56.400 0.151 0.000 0.857 9 E CB 0.929 30.697 29.700 0.113 0.000 1.040 9 E HN 0.411 nan 8.360 nan 0.000 0.408 10 Y N 3.927 124.273 120.300 0.077 0.000 2.632 10 Y HA 0.095 4.641 4.550 -0.008 0.000 0.329 10 Y C -0.881 175.037 175.900 0.031 0.000 1.174 10 Y CA 0.187 58.332 58.100 0.074 0.000 1.469 10 Y CB 0.259 38.743 38.460 0.039 0.000 1.242 10 Y HN 0.369 nan 8.280 nan 0.000 0.540 11 L N 6.636 127.460 121.223 -0.665 0.000 2.408 11 L HA 0.377 4.712 4.340 -0.008 0.000 0.268 11 L C 0.307 176.716 176.870 -0.768 0.000 0.986 11 L CA -1.045 53.417 54.840 -0.631 0.000 0.820 11 L CB 2.369 44.221 42.059 -0.344 0.000 1.303 11 L HN 0.750 nan 8.230 nan 0.000 0.411 12 T N -1.629 112.608 114.554 -0.527 0.000 2.652 12 T HA 0.068 4.413 4.350 -0.008 0.000 0.319 12 T C 1.064 175.696 174.700 -0.115 0.000 1.029 12 T CA -0.222 61.725 62.100 -0.255 0.000 0.990 12 T CB 0.753 69.565 68.868 -0.095 0.000 1.098 12 T HN 0.577 nan 8.240 nan 0.000 0.520 13 R N 0.539 121.024 120.500 -0.025 0.000 2.241 13 R HA 0.125 4.460 4.340 -0.008 0.000 0.224 13 R C 1.856 178.205 176.300 0.080 0.000 1.101 13 R CA 1.297 57.418 56.100 0.036 0.000 0.995 13 R CB -1.355 28.954 30.300 0.014 0.000 0.870 13 R HN 1.196 nan 8.270 nan 0.000 0.463 14 G N 0.589 109.424 108.800 0.059 0.000 2.356 14 G HA2 -0.299 3.656 3.960 -0.008 0.000 0.296 14 G HA3 -0.299 3.656 3.960 -0.008 0.000 0.296 14 G C -0.230 174.744 174.900 0.123 0.000 1.022 14 G CA 0.489 45.659 45.100 0.116 0.000 0.961 14 G HN 0.370 nan 8.290 nan 0.000 0.510 15 L N 0.873 122.141 121.223 0.076 0.000 2.455 15 L HA 0.674 5.009 4.340 -0.008 0.000 0.272 15 L C 0.638 177.489 176.870 -0.032 0.000 1.174 15 L CA -0.331 54.543 54.840 0.057 0.000 0.869 15 L CB 0.475 42.534 42.059 0.000 0.000 1.130 15 L HN 0.447 nan 8.230 nan 0.000 0.474 16 I N 2.395 122.903 120.570 -0.104 0.000 2.934 16 I HA 0.961 5.127 4.170 -0.008 0.000 0.306 16 I C -0.900 174.997 176.117 -0.368 0.000 1.110 16 I CA -0.934 60.182 61.300 -0.307 0.000 1.019 16 I CB 2.198 39.877 38.000 -0.535 0.000 1.227 16 I HN 0.698 nan 8.210 nan 0.000 0.434 17 A N 4.149 126.679 122.820 -0.484 0.000 2.398 17 A HA 0.816 5.132 4.320 -0.008 0.000 0.301 17 A C -1.289 176.052 177.584 -0.406 0.000 1.041 17 A CA -0.577 51.224 52.037 -0.392 0.000 0.711 17 A CB 1.812 20.666 19.000 -0.244 0.000 1.240 17 A HN 0.585 nan 8.150 nan 0.000 0.420 18 V N 2.347 122.126 119.914 -0.225 0.000 2.577 18 V HA 0.369 4.484 4.120 -0.008 0.000 0.303 18 V C -0.134 175.985 176.094 0.041 0.000 1.042 18 V CA -0.661 61.584 62.300 -0.092 0.000 0.872 18 V CB 1.686 33.446 31.823 -0.105 0.000 0.998 18 V HN 1.028 nan 8.190 nan 0.000 0.423 19 Q N 3.386 123.243 119.800 0.096 0.000 2.274 19 Q HA 0.393 4.729 4.340 -0.008 0.000 0.280 19 Q C 0.218 176.262 176.000 0.073 0.000 1.047 19 Q CA 0.648 56.509 55.803 0.096 0.000 0.907 19 Q CB 0.896 29.705 28.738 0.117 0.000 1.171 19 Q HN 1.061 nan 8.270 nan 0.000 0.381 20 T N -0.179 114.407 114.554 0.053 0.000 2.858 20 T HA 0.359 4.705 4.350 -0.008 0.000 0.285 20 T C 0.633 175.351 174.700 0.030 0.000 1.052 20 T CA -0.311 61.804 62.100 0.024 0.000 1.009 20 T CB 0.937 69.794 68.868 -0.017 0.000 1.241 20 T HN 0.669 nan 8.240 nan 0.000 0.542 21 E N 0.023 120.233 120.200 0.017 0.000 2.482 21 E HA -0.067 4.278 4.350 -0.008 0.000 0.196 21 E C 0.920 177.528 176.600 0.014 0.000 1.047 21 E CA 0.744 57.156 56.400 0.020 0.000 0.869 21 E CB -0.115 29.596 29.700 0.019 0.000 0.836 21 E HN 0.689 nan 8.360 nan 0.000 0.520 22 Q N 0.359 120.162 119.800 0.005 0.000 2.219 22 Q HA 0.377 4.712 4.340 -0.008 0.000 0.209 22 Q C 0.312 176.315 176.000 0.006 0.000 0.854 22 Q CA 0.453 56.256 55.803 -0.000 0.000 0.960 22 Q CB 1.717 30.446 28.738 -0.016 0.000 1.116 22 Q HN 0.402 nan 8.270 nan 0.000 0.500 23 G N -1.094 107.720 108.800 0.023 0.000 2.293 23 G HA2 -0.028 3.927 3.960 -0.008 0.000 0.282 23 G HA3 -0.028 3.927 3.960 -0.008 0.000 0.282 23 G C -1.635 173.298 174.900 0.055 0.000 1.299 23 G CA -0.863 44.261 45.100 0.040 0.000 1.018 23 G HN -0.094 nan 8.290 nan 0.000 0.478 24 V N 0.947 120.902 119.914 0.068 0.000 2.370 24 V HA 0.558 4.674 4.120 -0.008 0.000 0.279 24 V C -0.094 175.996 176.094 -0.007 0.000 1.029 24 V CA -0.366 61.965 62.300 0.051 0.000 0.870 24 V CB 1.120 33.002 31.823 0.099 0.000 0.984 24 V HN 0.831 nan 8.190 nan 0.000 0.451 25 F N 6.599 126.460 119.950 -0.149 0.000 2.420 25 F HA 0.625 5.147 4.527 -0.008 0.000 0.352 25 F C -0.191 175.474 175.800 -0.225 0.000 1.108 25 F CA -0.117 57.776 58.000 -0.178 0.000 1.162 25 F CB 1.015 39.899 39.000 -0.194 0.000 1.118 25 F HN 0.267 nan 8.300 nan 0.000 0.510 26 V N 5.462 124.846 119.914 -0.884 0.000 2.540 26 V HA 0.658 4.773 4.120 -0.008 0.000 0.302 26 V C -0.677 174.983 176.094 -0.724 0.000 1.035 26 V CA -0.481 61.439 62.300 -0.633 0.000 0.873 26 V CB 1.562 33.156 31.823 -0.381 0.000 0.992 26 V HN 0.912 nan 8.190 nan 0.000 0.428 27 S N 3.255 118.710 115.700 -0.407 0.000 2.579 27 S HA 0.924 5.389 4.470 -0.008 0.000 0.272 27 S C -1.418 173.197 174.600 0.025 0.000 1.141 27 S CA -0.779 57.210 58.200 -0.353 0.000 0.843 27 S CB 2.321 65.291 63.200 -0.383 0.000 1.122 27 S HN 1.224 nan 8.310 nan 0.000 0.468 28 W N -0.034 121.140 121.300 -0.209 0.000 2.988 28 W HA 0.741 5.396 4.660 -0.009 0.000 0.355 28 W C -1.349 175.095 176.519 -0.125 0.000 1.233 28 W CA -1.251 55.992 57.345 -0.171 0.000 1.176 28 W CB 0.580 29.889 29.460 -0.251 0.000 1.477 28 W HN 0.728 nan 8.180 nan 0.000 0.582 29 R N 1.151 121.719 120.500 0.115 0.000 2.390 29 R HA 0.417 4.753 4.340 -0.008 0.000 0.291 29 R C -1.328 175.038 176.300 0.109 0.000 1.070 29 R CA -0.730 55.413 56.100 0.071 0.000 1.014 29 R CB 1.090 31.438 30.300 0.079 0.000 1.007 29 R HN 0.468 nan 8.270 nan 0.000 0.466 30 F N 4.086 124.028 119.950 -0.013 0.000 2.390 30 F HA 0.273 4.797 4.527 -0.006 0.000 0.361 30 F C -0.372 175.538 175.800 0.182 0.000 1.124 30 F CA -0.499 57.543 58.000 0.071 0.000 1.149 30 F CB 0.484 39.429 39.000 -0.091 0.000 1.160 30 F HN 0.261 nan 8.300 nan 0.000 0.501 31 L N 5.007 126.266 121.223 0.060 0.000 2.399 31 L HA 0.341 4.676 4.340 -0.008 0.000 0.266 31 L C 1.610 178.772 176.870 0.487 0.000 1.114 31 L CA -0.240 54.766 54.840 0.276 0.000 0.804 31 L CB 1.075 43.230 42.059 0.161 0.000 1.146 31 L HN 0.784 nan 8.230 nan 0.000 0.451 32 G N -0.322 108.846 108.800 0.612 0.000 2.498 32 G HA2 -0.218 3.738 3.960 -0.008 0.000 0.219 32 G HA3 -0.218 3.738 3.960 -0.008 0.000 0.219 32 G C 1.280 176.201 174.900 0.035 0.000 1.119 32 G CA 1.117 46.329 45.100 0.187 0.000 0.766 32 G HN 0.761 nan 8.290 nan 0.000 0.552 33 T N -1.934 112.652 114.554 0.053 0.000 3.081 33 T HA 0.113 4.458 4.350 -0.008 0.000 0.255 33 T C 0.514 175.132 174.700 -0.136 0.000 1.113 33 T CA -0.121 61.958 62.100 -0.035 0.000 1.082 33 T CB 0.210 69.083 68.868 0.008 0.000 0.939 33 T HN 0.032 nan 8.240 nan 0.000 0.506 34 D N 1.980 122.330 120.400 -0.083 0.000 2.362 34 D HA 0.207 4.842 4.640 -0.008 0.000 0.242 34 D C -0.030 176.190 176.300 -0.134 0.000 1.132 34 D CA 0.001 53.859 54.000 -0.236 0.000 0.907 34 D CB 0.556 41.011 40.800 -0.575 0.000 1.195 34 D HN 0.478 nan 8.370 nan 0.000 0.429 35 H N 0.556 119.666 119.070 0.067 0.000 2.551 35 H HA 0.049 4.599 4.556 -0.010 0.000 0.358 35 H C 1.420 176.909 175.328 0.269 0.000 1.151 35 H CA -0.517 55.621 56.048 0.149 0.000 1.374 35 H CB 0.907 30.710 29.762 0.068 0.000 1.473 35 H HN 0.286 nan 8.280 nan 0.000 0.574 36 E N 0.809 121.244 120.200 0.391 0.000 2.209 36 E HA -0.171 4.175 4.350 -0.008 0.000 0.196 36 E C 1.352 178.073 176.600 0.203 0.000 0.993 36 E CA 1.684 58.261 56.400 0.294 0.000 0.819 36 E CB -0.740 29.071 29.700 0.185 0.000 0.745 36 E HN 0.764 nan 8.360 nan 0.000 0.477 37 T N -1.700 112.960 114.554 0.178 0.000 3.107 37 T HA 0.073 4.419 4.350 -0.008 0.000 0.249 37 T C 0.744 175.484 174.700 0.067 0.000 1.096 37 T CA -0.169 61.982 62.100 0.085 0.000 1.012 37 T CB -0.346 68.539 68.868 0.029 0.000 0.977 37 T HN -0.092 nan 8.240 nan 0.000 0.527 38 T N 3.142 117.775 114.554 0.131 0.000 2.902 38 T HA 0.539 4.884 4.350 -0.008 0.000 0.301 38 T C 0.357 174.950 174.700 -0.179 0.000 1.012 38 T CA 0.049 62.108 62.100 -0.068 0.000 1.151 38 T CB 0.571 69.326 68.868 -0.189 0.000 0.946 38 T HN 0.632 nan 8.240 nan 0.000 0.542 39 A N 2.769 125.336 122.820 -0.421 0.000 2.437 39 A HA 0.940 5.255 4.320 -0.008 0.000 0.288 39 A C -1.351 175.730 177.584 -0.838 0.000 1.201 39 A CA -0.859 50.923 52.037 -0.424 0.000 0.795 39 A CB 1.228 20.117 19.000 -0.185 0.000 1.359 39 A HN 0.685 nan 8.150 nan 0.000 0.435 40 F N -0.905 119.032 119.950 -0.022 0.000 2.569 40 F HA 0.472 4.994 4.527 -0.008 0.000 0.312 40 F C -0.096 175.554 175.800 -0.250 0.000 1.109 40 F CA -0.166 57.787 58.000 -0.079 0.000 0.919 40 F CB 2.119 41.169 39.000 0.083 0.000 1.211 40 F HN 0.618 nan 8.300 nan 0.000 0.446 41 H N 1.927 121.031 119.070 0.056 0.000 2.463 41 H HA 0.645 5.197 4.556 -0.005 0.000 0.332 41 H C -1.226 173.986 175.328 -0.193 0.000 1.127 41 H CA -0.887 55.102 56.048 -0.098 0.000 1.238 41 H CB 2.043 31.750 29.762 -0.090 0.000 1.478 41 H HN 0.454 nan 8.280 nan 0.000 0.499 42 L N 3.455 124.541 121.223 -0.229 0.000 2.341 42 L HA 0.370 4.706 4.340 -0.008 0.000 0.278 42 L C -1.752 174.911 176.870 -0.345 0.000 1.005 42 L CA -0.529 54.139 54.840 -0.285 0.000 0.818 42 L CB 0.582 42.374 42.059 -0.445 0.000 1.259 42 L HN 0.542 nan 8.230 nan 0.000 0.418 43 Y N 4.060 124.300 120.300 -0.100 0.000 2.364 43 Y HA 0.631 5.177 4.550 -0.008 0.000 0.340 43 Y C -0.086 175.746 175.900 -0.113 0.000 0.975 43 Y CA -0.519 57.524 58.100 -0.095 0.000 1.089 43 Y CB 1.681 40.083 38.460 -0.097 0.000 1.192 43 Y HN 0.495 nan 8.280 nan 0.000 0.454 44 R N 2.508 122.969 120.500 -0.065 0.000 2.439 44 R HA 0.278 4.614 4.340 -0.008 0.000 0.310 44 R C -1.116 175.075 176.300 -0.182 0.000 0.955 44 R CA -0.434 55.485 56.100 -0.303 0.000 0.853 44 R CB 0.670 30.760 30.300 -0.350 0.000 1.171 44 R HN 0.827 nan 8.270 nan 0.000 0.449 45 D N 3.503 123.782 120.400 -0.202 0.000 2.708 45 D HA -0.191 4.445 4.640 -0.008 0.000 0.236 45 D C 0.782 177.051 176.300 -0.050 0.000 1.146 45 D CA 1.891 55.824 54.000 -0.112 0.000 0.662 45 D CB -1.094 39.645 40.800 -0.102 0.000 1.059 45 D HN 1.063 nan 8.370 nan 0.000 0.428 46 G N -1.054 107.734 108.800 -0.019 0.000 2.234 46 G HA2 -0.364 3.592 3.960 -0.008 0.000 0.260 46 G HA3 -0.364 3.592 3.960 -0.008 0.000 0.260 46 G C 0.283 175.259 174.900 0.127 0.000 0.987 46 G CA 0.691 45.800 45.100 0.016 0.000 0.625 46 G HN 0.497 nan 8.290 nan 0.000 0.532 47 K N 0.376 120.842 120.400 0.109 0.000 2.182 47 K HA 0.493 4.808 4.320 -0.008 0.000 0.262 47 K C 0.311 176.898 176.600 -0.022 0.000 0.957 47 K CA -0.919 55.416 56.287 0.081 0.000 0.842 47 K CB 1.776 34.273 32.500 -0.005 0.000 1.099 47 K HN 0.183 nan 8.250 nan 0.000 0.438 48 R N 3.160 123.531 120.500 -0.215 0.000 2.449 48 R HA 0.037 4.373 4.340 -0.008 0.000 0.296 48 R C 0.967 177.048 176.300 -0.364 0.000 1.047 48 R CA 0.199 55.886 56.100 -0.688 0.000 1.018 48 R CB 0.168 30.035 30.300 -0.722 0.000 0.962 48 R HN 0.721 nan 8.270 nan 0.000 0.428 49 I N -0.280 120.081 120.570 -0.348 0.000 4.139 49 I HA 0.188 4.353 4.170 -0.008 0.000 0.335 49 I C 0.039 176.053 176.117 -0.173 0.000 1.327 49 I CA -0.550 60.642 61.300 -0.179 0.000 1.112 49 I CB 0.765 38.717 38.000 -0.081 0.000 1.058 49 I HN 0.334 nan 8.210 nan 0.000 0.396 50 T N -1.315 113.095 114.554 -0.240 0.000 2.907 50 T HA 0.443 4.789 4.350 -0.008 0.000 0.284 50 T C 0.515 175.194 174.700 -0.034 0.000 1.004 50 T CA -0.662 61.373 62.100 -0.109 0.000 1.063 50 T CB 2.970 71.808 68.868 -0.049 0.000 0.992 50 T HN 0.265 nan 8.240 nan 0.000 0.483 51 R N 0.432 120.952 120.500 0.033 0.000 2.049 51 R HA 0.154 4.489 4.340 -0.008 0.000 0.202 51 R C -0.235 176.149 176.300 0.140 0.000 1.306 51 R CA -0.095 56.032 56.100 0.045 0.000 1.107 51 R CB -0.023 30.291 30.300 0.023 0.000 0.996 51 R HN 0.696 nan 8.270 nan 0.000 0.469 52 D N 2.261 122.714 120.400 0.088 0.000 2.348 52 D HA 0.197 4.833 4.640 -0.008 0.000 0.253 52 D C -2.336 173.971 176.300 0.010 0.000 1.161 52 D CA -1.785 52.252 54.000 0.061 0.000 0.876 52 D CB 1.421 42.243 40.800 0.037 0.000 1.160 52 D HN 0.029 nan 8.370 nan 0.000 0.459 53 P HA 0.073 nan 4.420 nan 0.000 0.266 53 P C -0.273 176.988 177.300 -0.065 0.000 1.195 53 P CA 0.086 63.007 63.100 -0.298 0.000 0.768 53 P CB 0.385 31.838 31.700 -0.412 0.000 0.838 54 I N 2.016 122.611 120.570 0.042 0.000 2.505 54 I HA 0.126 4.291 4.170 -0.008 0.000 0.287 54 I C 1.200 177.454 176.117 0.228 0.000 1.104 54 I CA 0.511 61.921 61.300 0.184 0.000 1.387 54 I CB 0.430 38.630 38.000 0.334 0.000 1.404 54 I HN 0.415 nan 8.210 nan 0.000 0.528 55 A N 4.819 127.714 122.820 0.125 0.000 2.498 55 A HA 0.217 4.533 4.320 -0.008 0.000 0.238 55 A C 1.312 178.904 177.584 0.013 0.000 1.225 55 A CA -0.120 51.968 52.037 0.085 0.000 0.978 55 A CB 0.295 19.303 19.000 0.013 0.000 1.142 55 A HN 0.628 nan 8.150 nan 0.000 0.552 56 E N 0.325 120.520 120.200 -0.008 0.000 2.489 56 E HA 0.145 4.490 4.350 -0.008 0.000 0.204 56 E C 0.308 176.821 176.600 -0.145 0.000 1.006 56 E CA 0.938 57.278 56.400 -0.100 0.000 0.936 56 E CB 0.658 30.305 29.700 -0.089 0.000 1.002 56 E HN 0.603 nan 8.360 nan 0.000 0.488 57 S N -0.628 115.017 115.700 -0.090 0.000 2.636 57 S HA 0.352 4.817 4.470 -0.008 0.000 0.268 57 S C -0.164 174.304 174.600 -0.220 0.000 1.159 57 S CA -0.444 57.665 58.200 -0.152 0.000 0.815 57 S CB 1.452 64.578 63.200 -0.124 0.000 1.130 57 S HN -0.079 nan 8.310 nan 0.000 0.471 58 T N -0.321 113.933 114.554 -0.500 0.000 3.393 58 T HA 0.501 4.847 4.350 -0.008 0.000 0.255 58 T C -0.364 173.302 174.700 -1.724 0.000 1.008 58 T CA -0.546 60.745 62.100 -1.350 0.000 1.053 58 T CB -1.274 66.770 68.868 -1.374 0.000 1.120 58 T HN 0.925 nan 8.240 nan 0.000 0.538 59 N N 0.391 118.511 118.700 -0.966 0.000 2.647 59 N HA 0.727 5.462 4.740 -0.008 0.000 0.266 59 N C -1.722 173.682 175.510 -0.176 0.000 1.373 59 N CA -1.286 51.355 53.050 -0.680 0.000 0.807 59 N CB 1.696 39.880 38.487 -0.505 0.000 1.513 59 N HN 0.198 nan 8.380 nan 0.000 0.505 60 F N -0.293 119.426 119.950 -0.384 0.000 2.669 60 F HA 0.478 5.000 4.527 -0.009 0.000 0.315 60 F C -2.152 173.517 175.800 -0.218 0.000 1.109 60 F CA -0.963 56.940 58.000 -0.162 0.000 1.028 60 F CB 1.260 40.270 39.000 0.016 0.000 1.287 60 F HN 0.517 nan 8.300 nan 0.000 0.452 61 L N 5.706 126.563 121.223 -0.610 0.000 2.277 61 L HA 0.444 4.779 4.340 -0.008 0.000 0.284 61 L C -0.905 175.633 176.870 -0.553 0.000 1.028 61 L CA -0.127 54.486 54.840 -0.379 0.000 0.835 61 L CB 0.606 42.548 42.059 -0.194 0.000 1.215 61 L HN 0.550 nan 8.230 nan 0.000 0.425 62 D N 3.265 123.568 120.400 -0.161 0.000 2.411 62 D HA 0.084 4.719 4.640 -0.008 0.000 0.225 62 D C 1.037 177.371 176.300 0.057 0.000 1.156 62 D CA -0.095 53.957 54.000 0.087 0.000 0.874 62 D CB 1.077 42.113 40.800 0.394 0.000 1.034 62 D HN 0.701 nan 8.370 nan 0.000 0.502 63 Q N 2.965 122.767 119.800 0.004 0.000 2.364 63 Q HA -0.139 4.196 4.340 -0.008 0.000 0.207 63 Q C -0.003 176.031 176.000 0.057 0.000 0.970 63 Q CA 0.911 56.723 55.803 0.016 0.000 0.888 63 Q CB 0.064 28.797 28.738 -0.008 0.000 0.951 63 Q HN 0.279 nan 8.270 nan 0.000 0.469 64 N N 0.829 119.586 118.700 0.095 0.000 2.280 64 N HA 0.111 4.847 4.740 -0.008 0.000 0.192 64 N C 0.264 175.842 175.510 0.113 0.000 1.109 64 N CA 0.677 53.782 53.050 0.092 0.000 0.855 64 N CB 0.664 39.203 38.487 0.087 0.000 0.974 64 N HN 0.297 nan 8.380 nan 0.000 0.482 65 G N 0.517 109.418 108.800 0.168 0.000 2.483 65 G HA2 0.352 4.307 3.960 -0.008 0.000 0.248 65 G HA3 0.352 4.307 3.960 -0.008 0.000 0.248 65 G C 0.361 175.346 174.900 0.141 0.000 1.248 65 G CA 0.056 45.286 45.100 0.216 0.000 0.838 65 G HN 0.178 nan 8.290 nan 0.000 0.566 66 T N -2.087 112.539 114.554 0.122 0.000 2.858 66 T HA 0.606 4.952 4.350 -0.008 0.000 0.285 66 T C 1.548 176.310 174.700 0.105 0.000 1.052 66 T CA 0.246 62.400 62.100 0.091 0.000 1.009 66 T CB 1.440 70.343 68.868 0.057 0.000 1.241 66 T HN 0.926 nan 8.240 nan 0.000 0.542 67 A N 0.011 122.883 122.820 0.087 0.000 2.024 67 A HA 0.005 4.321 4.320 -0.008 0.000 0.220 67 A C 1.566 179.202 177.584 0.087 0.000 1.164 67 A CA 1.807 53.900 52.037 0.093 0.000 0.643 67 A CB -1.019 18.027 19.000 0.077 0.000 0.806 67 A HN 0.820 nan 8.150 nan 0.000 0.451 68 D N -0.525 119.912 120.400 0.061 0.000 2.349 68 D HA 0.176 4.812 4.640 -0.008 0.000 0.214 68 D C 0.057 176.367 176.300 0.015 0.000 1.063 68 D CA 0.080 54.104 54.000 0.040 0.000 0.847 68 D CB 0.231 41.046 40.800 0.025 0.000 0.933 68 D HN 0.223 nan 8.370 nan 0.000 0.513 69 S N -0.024 115.685 115.700 0.016 0.000 2.572 69 S HA 0.237 4.702 4.470 -0.008 0.000 0.279 69 S C -0.057 174.475 174.600 -0.115 0.000 1.341 69 S CA -0.449 57.692 58.200 -0.099 0.000 1.043 69 S CB 1.907 65.025 63.200 -0.136 0.000 0.887 69 S HN 0.016 nan 8.310 nan 0.000 0.516 70 V N 3.723 123.486 119.914 -0.253 0.000 2.628 70 V HA 0.620 4.736 4.120 -0.008 0.000 0.306 70 V C -1.805 174.077 176.094 -0.354 0.000 1.045 70 V CA -0.584 61.623 62.300 -0.156 0.000 0.905 70 V CB 1.295 33.079 31.823 -0.066 0.000 0.997 70 V HN 0.833 nan 8.190 nan 0.000 0.436 71 Y N 4.070 124.367 120.300 -0.004 0.000 2.485 71 Y HA 0.717 5.262 4.550 -0.007 0.000 0.345 71 Y C 0.203 176.079 175.900 -0.039 0.000 0.998 71 Y CA -0.570 57.517 58.100 -0.022 0.000 1.059 71 Y CB 2.161 40.595 38.460 -0.044 0.000 1.234 71 Y HN 0.541 nan 8.280 nan 0.000 0.461 72 Q N 1.118 120.988 119.800 0.117 0.000 2.421 72 Q HA 0.706 5.042 4.340 -0.008 0.000 0.280 72 Q C -1.760 174.238 176.000 -0.004 0.000 1.085 72 Q CA -1.132 54.684 55.803 0.021 0.000 0.807 72 Q CB 3.623 32.336 28.738 -0.041 0.000 1.405 72 Q HN 0.508 nan 8.270 nan 0.000 0.419 73 V N 0.428 120.263 119.914 -0.132 0.000 2.680 73 V HA 0.939 5.055 4.120 -0.008 0.000 0.309 73 V C -1.658 174.387 176.094 -0.083 0.000 1.052 73 V CA -0.422 61.724 62.300 -0.257 0.000 0.908 73 V CB 1.739 33.072 31.823 -0.817 0.000 1.001 73 V HN 0.858 nan 8.190 nan 0.000 0.431 74 A N 5.118 127.972 122.820 0.057 0.000 2.356 74 A HA 0.932 5.247 4.320 -0.008 0.000 0.310 74 A C -0.020 177.661 177.584 0.161 0.000 1.075 74 A CA -0.130 51.976 52.037 0.115 0.000 0.746 74 A CB 1.471 20.567 19.000 0.160 0.000 1.221 74 A HN 1.926 nan 8.150 nan 0.000 0.443 75 A N 1.455 124.344 122.820 0.114 0.000 2.445 75 A HA 0.553 4.868 4.320 -0.008 0.000 0.242 75 A C -0.120 177.384 177.584 -0.132 0.000 1.075 75 A CA 0.023 51.993 52.037 -0.112 0.000 0.777 75 A CB 0.086 19.042 19.000 -0.074 0.000 1.013 75 A HN 1.337 nan 8.150 nan 0.000 0.493 76 V N 3.918 123.671 119.914 -0.268 0.000 2.531 76 V HA 0.408 4.524 4.120 -0.008 0.000 0.301 76 V C -0.575 175.427 176.094 -0.155 0.000 1.034 76 V CA -0.895 61.311 62.300 -0.157 0.000 0.865 76 V CB 1.701 33.416 31.823 -0.181 0.000 0.995 76 V HN 0.912 nan 8.190 nan 0.000 0.424 77 N N 3.584 122.235 118.700 -0.083 0.000 2.410 77 N HA 0.372 5.107 4.740 -0.008 0.000 0.287 77 N C -0.364 175.105 175.510 -0.069 0.000 1.044 77 N CA -0.658 52.346 53.050 -0.076 0.000 0.881 77 N CB 2.237 40.696 38.487 -0.046 0.000 1.405 77 N HN 0.634 nan 8.380 nan 0.000 0.490 78 K N 0.907 121.262 120.400 -0.075 0.000 3.077 78 K HA -0.257 4.058 4.320 -0.008 0.000 0.264 78 K C 0.786 177.365 176.600 -0.036 0.000 1.008 78 K CA 0.788 57.040 56.287 -0.059 0.000 0.740 78 K CB -1.355 31.105 32.500 -0.067 0.000 1.273 78 K HN 1.083 nan 8.250 nan 0.000 0.477 79 G N -0.133 108.649 108.800 -0.031 0.000 2.212 79 G HA2 -0.367 3.588 3.960 -0.008 0.000 0.266 79 G HA3 -0.367 3.588 3.960 -0.008 0.000 0.266 79 G C 0.040 174.946 174.900 0.009 0.000 0.978 79 G CA 0.651 45.747 45.100 -0.006 0.000 0.632 79 G HN 0.389 nan 8.290 nan 0.000 0.537 80 R N 1.104 121.602 120.500 -0.004 0.000 2.202 80 R HA 0.393 4.729 4.340 -0.008 0.000 0.334 80 R C 0.074 176.383 176.300 0.015 0.000 1.036 80 R CA -0.446 55.658 56.100 0.007 0.000 0.878 80 R CB 1.027 31.325 30.300 -0.003 0.000 1.067 80 R HN 0.488 nan 8.270 nan 0.000 0.457 81 E N 2.468 122.694 120.200 0.043 0.000 2.331 81 E HA 0.039 4.385 4.350 -0.008 0.000 0.272 81 E C -0.535 176.086 176.600 0.035 0.000 1.036 81 E CA -0.104 56.335 56.400 0.065 0.000 0.864 81 E CB 0.926 30.703 29.700 0.128 0.000 1.035 81 E HN 0.422 nan 8.360 nan 0.000 0.408 82 E N 1.954 122.171 120.200 0.029 0.000 2.446 82 E HA 0.204 4.549 4.350 -0.008 0.000 0.251 82 E C -0.706 175.898 176.600 0.006 0.000 1.087 82 E CA -0.846 55.565 56.400 0.018 0.000 0.937 82 E CB 0.828 30.541 29.700 0.021 0.000 1.254 82 E HN 0.278 nan 8.360 nan 0.000 0.479 83 K N 1.187 121.587 120.400 0.000 0.000 2.484 83 K HA -0.008 4.307 4.320 -0.008 0.000 0.280 83 K C -0.707 175.873 176.600 -0.033 0.000 1.013 83 K CA -0.283 55.992 56.287 -0.021 0.000 1.029 83 K CB 0.194 32.690 32.500 -0.006 0.000 0.902 83 K HN 0.194 nan 8.250 nan 0.000 0.481 84 L N 3.519 124.689 121.223 -0.088 0.000 2.461 84 L HA 0.001 4.336 4.340 -0.008 0.000 0.272 84 L C 0.668 177.495 176.870 -0.073 0.000 1.197 84 L CA 0.600 55.368 54.840 -0.120 0.000 0.836 84 L CB 0.946 42.851 42.059 -0.255 0.000 1.105 84 L HN 0.786 nan 8.230 nan 0.000 0.477 85 S N 2.269 117.931 115.700 -0.063 0.000 2.596 85 S HA 0.229 4.695 4.470 -0.008 0.000 0.260 85 S C 0.247 174.826 174.600 -0.034 0.000 1.336 85 S CA -0.669 57.508 58.200 -0.038 0.000 0.993 85 S CB 0.277 63.446 63.200 -0.052 0.000 0.923 85 S HN 0.473 nan 8.310 nan 0.000 0.567 86 K N 0.697 121.091 120.400 -0.010 0.000 2.397 86 K HA 0.058 4.373 4.320 -0.008 0.000 0.265 86 K C -0.197 176.402 176.600 -0.002 0.000 0.982 86 K CA 0.300 56.586 56.287 -0.003 0.000 0.931 86 K CB 0.166 32.675 32.500 0.015 0.000 0.943 86 K HN 0.513 nan 8.250 nan 0.000 0.501 87 K N 1.269 121.671 120.400 0.004 0.000 2.285 87 K HA 0.234 4.550 4.320 -0.008 0.000 0.286 87 K C -0.624 176.004 176.600 0.046 0.000 1.072 87 K CA -0.382 55.914 56.287 0.015 0.000 0.913 87 K CB 1.425 33.925 32.500 -0.000 0.000 1.067 87 K HN 0.516 nan 8.250 nan 0.000 0.479 88 A N 4.146 127.012 122.820 0.077 0.000 2.274 88 A HA 0.393 4.708 4.320 -0.008 0.000 0.309 88 A C -0.245 177.432 177.584 0.156 0.000 1.226 88 A CA -0.703 51.398 52.037 0.106 0.000 0.853 88 A CB 0.470 19.518 19.000 0.079 0.000 1.146 88 A HN 0.732 nan 8.150 nan 0.000 0.518 89 R N 0.764 121.358 120.500 0.158 0.000 2.543 89 R HA 0.491 4.827 4.340 -0.008 0.000 0.268 89 R C -0.608 175.833 176.300 0.235 0.000 1.067 89 R CA -0.478 55.729 56.100 0.179 0.000 1.142 89 R CB 1.063 31.450 30.300 0.145 0.000 1.110 89 R HN 0.469 nan 8.270 nan 0.000 0.549 90 V N 2.679 122.731 119.914 0.230 0.000 2.432 90 V HA 0.109 4.224 4.120 -0.008 0.000 0.271 90 V C -0.395 175.889 176.094 0.316 0.000 1.046 90 V CA -0.497 61.937 62.300 0.224 0.000 0.945 90 V CB 0.312 32.261 31.823 0.209 0.000 0.992 90 V HN 0.548 nan 8.190 nan 0.000 0.471 91 W N 3.880 125.215 121.300 0.059 0.000 2.190 91 W HA 0.300 4.956 4.660 -0.006 0.000 0.330 91 W C 1.412 177.969 176.519 0.063 0.000 1.299 91 W CA -0.894 56.481 57.345 0.050 0.000 1.215 91 W CB -0.187 29.298 29.460 0.043 0.000 1.147 91 W HN 0.644 nan 8.180 nan 0.000 0.563 92 Q N 0.632 120.602 119.800 0.283 0.000 2.224 92 Q HA -0.105 4.231 4.340 -0.008 0.000 0.203 92 Q C 0.046 176.166 176.000 0.200 0.000 0.970 92 Q CA 1.253 57.171 55.803 0.192 0.000 0.865 92 Q CB 0.351 29.168 28.738 0.131 0.000 0.922 92 Q HN 0.559 nan 8.270 nan 0.000 0.445 93 E N 0.140 120.498 120.200 0.262 0.000 2.433 93 E HA 0.100 4.445 4.350 -0.008 0.000 0.273 93 E C -0.670 176.171 176.600 0.402 0.000 0.950 93 E CA -0.553 56.008 56.400 0.269 0.000 0.796 93 E CB 0.676 30.516 29.700 0.234 0.000 1.330 93 E HN 0.080 nan 8.360 nan 0.000 0.455 94 N N 0.992 119.918 118.700 0.375 0.000 2.482 94 N HA -0.004 4.731 4.740 -0.008 0.000 0.220 94 N C -0.694 175.176 175.510 0.600 0.000 1.255 94 N CA 0.221 53.539 53.050 0.446 0.000 0.850 94 N CB 0.292 38.937 38.487 0.264 0.000 1.127 94 N HN 0.116 nan 8.380 nan 0.000 0.475 95 V N 0.600 120.807 119.914 0.487 0.000 2.638 95 V HA 0.484 4.599 4.120 -0.008 0.000 0.306 95 V C -1.427 174.535 176.094 -0.220 0.000 1.052 95 V CA -1.193 61.181 62.300 0.123 0.000 0.885 95 V CB 2.015 33.817 31.823 -0.036 0.000 0.999 95 V HN 0.205 nan 8.190 nan 0.000 0.424 96 L N 5.816 126.777 121.223 -0.437 0.000 2.294 96 L HA 0.622 4.958 4.340 -0.008 0.000 0.283 96 L C -0.205 176.460 176.870 -0.341 0.000 1.015 96 L CA 0.187 54.621 54.840 -0.677 0.000 0.831 96 L CB 1.397 42.960 42.059 -0.827 0.000 1.217 96 L HN 0.838 nan 8.230 nan 0.000 0.420 97 E N 3.818 123.848 120.200 -0.283 0.000 2.200 97 E HA 0.459 4.804 4.350 -0.008 0.000 0.283 97 E C -1.427 175.082 176.600 -0.151 0.000 1.015 97 E CA -0.628 55.664 56.400 -0.178 0.000 0.819 97 E CB 1.191 30.816 29.700 -0.126 0.000 1.081 97 E HN 0.534 nan 8.360 nan 0.000 0.397 98 V N 7.996 127.832 119.914 -0.130 0.000 2.313 98 V HA 0.310 4.425 4.120 -0.008 0.000 0.278 98 V C -2.069 173.941 176.094 -0.139 0.000 1.017 98 V CA -1.832 60.393 62.300 -0.126 0.000 0.823 98 V CB 0.890 32.630 31.823 -0.137 0.000 1.010 98 V HN 0.724 nan 8.190 nan 0.000 0.443 99 P HA 0.229 nan 4.420 nan 0.000 0.268 99 P C -0.745 176.490 177.300 -0.109 0.000 1.205 99 P CA 0.049 63.113 63.100 -0.060 0.000 0.771 99 P CB 1.201 32.896 31.700 -0.008 0.000 0.858 100 L N 1.494 122.680 121.223 -0.062 0.000 2.330 100 L HA 0.604 4.939 4.340 -0.008 0.000 0.271 100 L C 0.699 177.672 176.870 0.171 0.000 1.013 100 L CA -1.251 53.576 54.840 -0.021 0.000 0.816 100 L CB 1.735 43.854 42.059 0.099 0.000 1.287 100 L HN 0.294 nan 8.230 nan 0.000 0.435 101 A N 2.167 125.181 122.820 0.323 0.000 2.923 101 A HA 0.182 4.497 4.320 -0.008 0.000 0.306 101 A C 0.087 177.620 177.584 -0.085 0.000 1.542 101 A CA -0.289 51.767 52.037 0.033 0.000 1.225 101 A CB -0.375 18.460 19.000 -0.275 0.000 1.147 101 A HN 0.657 nan 8.150 nan 0.000 0.542 102 K N 3.576 123.908 120.400 -0.112 0.000 2.436 102 K HA 0.196 4.511 4.320 -0.008 0.000 0.282 102 K C -2.220 174.075 176.600 -0.508 0.000 1.044 102 K CA -1.186 54.871 56.287 -0.384 0.000 1.028 102 K CB 0.451 32.891 32.500 -0.100 0.000 0.919 102 K HN 0.374 nan 8.250 nan 0.000 0.474 103 P HA 0.042 nan 4.420 nan 0.000 0.275 103 P C -0.798 176.352 177.300 -0.250 0.000 1.228 103 P CA -0.232 62.509 63.100 -0.598 0.000 0.786 103 P CB 0.817 31.931 31.700 -0.975 0.000 0.927 104 E N 0.761 120.878 120.200 -0.138 0.000 2.398 104 E HA 0.318 4.664 4.350 -0.008 0.000 0.263 104 E C 0.841 177.487 176.600 0.076 0.000 1.046 104 E CA -0.431 55.943 56.400 -0.043 0.000 0.908 104 E CB 0.413 30.072 29.700 -0.069 0.000 0.963 104 E HN 0.570 nan 8.360 nan 0.000 0.431 105 G N 1.388 110.175 108.800 -0.021 0.000 2.525 105 G HA2 0.503 4.458 3.960 -0.008 0.000 0.276 105 G HA3 0.503 4.458 3.960 -0.008 0.000 0.276 105 G C 0.013 174.664 174.900 -0.414 0.000 1.388 105 G CA 0.068 45.030 45.100 -0.230 0.000 1.050 105 G HN 0.695 nan 8.290 nan 0.000 0.520 106 G N -2.958 105.224 108.800 -1.030 0.000 2.650 106 G HA2 0.539 4.495 3.960 -0.008 0.000 0.310 106 G HA3 0.539 4.495 3.960 -0.008 0.000 0.310 106 G C -1.842 172.592 174.900 -0.776 0.000 1.270 106 G CA 0.191 44.847 45.100 -0.739 0.000 0.810 106 G HN 1.333 nan 8.290 nan 0.000 0.493 107 V N 0.828 120.592 119.914 -0.252 0.000 2.686 107 V HA 0.700 4.815 4.120 -0.008 0.000 0.306 107 V C 0.393 176.575 176.094 0.148 0.000 1.065 107 V CA 0.151 62.429 62.300 -0.037 0.000 0.894 107 V CB 1.749 33.536 31.823 -0.061 0.000 1.004 107 V HN 1.340 nan 8.190 nan 0.000 0.424 108 T N 4.361 119.027 114.554 0.186 0.000 2.816 108 T HA 0.384 4.730 4.350 -0.008 0.000 0.282 108 T C -1.931 172.680 174.700 -0.149 0.000 0.993 108 T CA -1.387 60.734 62.100 0.035 0.000 0.994 108 T CB 0.881 69.784 68.868 0.059 0.000 1.025 108 T HN 0.506 nan 8.240 nan 0.000 0.529 109 P HA -0.102 nan 4.420 nan 0.000 0.218 109 P C 0.858 178.002 177.300 -0.260 0.000 1.146 109 P CA 1.090 63.940 63.100 -0.417 0.000 0.813 109 P CB -0.142 31.111 31.700 -0.744 0.000 0.778 110 D N -2.213 118.066 120.400 -0.202 0.000 2.319 110 D HA 0.114 4.750 4.640 -0.008 0.000 0.230 110 D C 1.362 177.672 176.300 0.017 0.000 1.094 110 D CA 0.385 54.387 54.000 0.004 0.000 0.856 110 D CB -1.000 39.903 40.800 0.171 0.000 0.915 110 D HN 0.202 nan 8.370 nan 0.000 0.517 111 G N 0.190 108.983 108.800 -0.011 0.000 2.179 111 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.260 111 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.260 111 G C 0.055 174.965 174.900 0.017 0.000 0.977 111 G CA 0.040 45.140 45.100 -0.001 0.000 0.641 111 G HN 0.454 nan 8.290 nan 0.000 0.533 112 K N 1.948 122.376 120.400 0.047 0.000 2.258 112 K HA 0.442 4.757 4.320 -0.008 0.000 0.284 112 K C -2.165 174.481 176.600 0.076 0.000 1.051 112 K CA -1.682 54.644 56.287 0.065 0.000 0.923 112 K CB 1.790 34.348 32.500 0.096 0.000 1.046 112 K HN 0.144 nan 8.250 nan 0.000 0.474 113 P HA 0.075 nan 4.420 nan 0.000 0.276 113 P C -1.409 175.908 177.300 0.029 0.000 1.244 113 P CA -0.173 62.898 63.100 -0.048 0.000 0.801 113 P CB 0.434 32.088 31.700 -0.076 0.000 1.006 114 Y N -2.330 117.922 120.300 -0.080 0.000 2.625 114 Y HA 0.773 5.319 4.550 -0.008 0.000 0.338 114 Y C -0.593 175.207 175.900 -0.167 0.000 1.123 114 Y CA -1.026 56.999 58.100 -0.125 0.000 1.046 114 Y CB 0.842 39.201 38.460 -0.169 0.000 1.299 114 Y HN 0.550 nan 8.280 nan 0.000 0.464 115 T N -1.977 112.567 114.554 -0.018 0.000 2.864 115 T HA 0.655 5.000 4.350 -0.008 0.000 0.289 115 T C -1.645 173.011 174.700 -0.073 0.000 1.082 115 T CA -0.915 61.148 62.100 -0.063 0.000 1.009 115 T CB 1.717 70.588 68.868 0.006 0.000 1.234 115 T HN 0.663 nan 8.240 nan 0.000 0.526 116 Y N 0.602 120.997 120.300 0.158 0.000 2.446 116 Y HA 0.624 5.169 4.550 -0.008 0.000 0.338 116 Y C 0.774 176.865 175.900 0.318 0.000 1.055 116 Y CA -0.494 57.746 58.100 0.233 0.000 1.101 116 Y CB 2.225 40.757 38.460 0.120 0.000 1.221 116 Y HN 1.013 nan 8.280 nan 0.000 0.460 117 S N 0.984 117.039 115.700 0.591 0.000 2.570 117 S HA 0.851 5.316 4.470 -0.008 0.000 0.286 117 S C -0.892 173.946 174.600 0.396 0.000 1.099 117 S CA -1.130 57.357 58.200 0.477 0.000 0.913 117 S CB 1.577 64.933 63.200 0.260 0.000 1.085 117 S HN 0.880 nan 8.310 nan 0.000 0.480 118 A N 2.468 125.318 122.820 0.050 0.000 2.492 118 A HA 0.406 4.721 4.320 -0.008 0.000 0.254 118 A C 0.528 178.004 177.584 -0.180 0.000 1.091 118 A CA -0.382 51.370 52.037 -0.476 0.000 0.768 118 A CB -0.475 18.206 19.000 -0.531 0.000 1.028 118 A HN 0.907 nan 8.150 nan 0.000 0.498 119 N N 0.825 119.411 118.700 -0.191 0.000 3.245 119 N HA 0.134 4.870 4.740 -0.008 0.000 0.333 119 N C -0.959 174.539 175.510 -0.020 0.000 1.403 119 N CA -0.662 52.368 53.050 -0.034 0.000 0.648 119 N CB 0.672 39.188 38.487 0.049 0.000 1.572 119 N HN 0.619 nan 8.380 nan 0.000 0.516 120 D N 0.812 121.257 120.400 0.074 0.000 2.423 120 D HA 0.350 4.985 4.640 -0.008 0.000 0.238 120 D C -0.452 175.986 176.300 0.230 0.000 1.142 120 D CA 0.367 54.455 54.000 0.147 0.000 0.884 120 D CB 0.970 41.914 40.800 0.241 0.000 1.199 120 D HN 0.533 nan 8.370 nan 0.000 0.438 121 A N 0.931 123.864 122.820 0.188 0.000 2.435 121 A HA 0.695 5.010 4.320 -0.008 0.000 0.296 121 A C -0.341 177.352 177.584 0.182 0.000 1.147 121 A CA -0.539 51.640 52.037 0.237 0.000 0.775 121 A CB 2.116 21.150 19.000 0.057 0.000 1.340 121 A HN 0.397 nan 8.150 nan 0.000 0.427 122 S N -1.730 114.108 115.700 0.229 0.000 2.732 122 S HA 0.806 5.271 4.470 -0.008 0.000 0.293 122 S C -1.176 173.459 174.600 0.058 0.000 1.159 122 S CA 0.188 58.428 58.200 0.066 0.000 0.847 122 S CB 1.512 64.726 63.200 0.023 0.000 1.169 122 S HN 2.030 nan 8.310 nan 0.000 0.501 123 V N -0.734 119.168 119.914 -0.020 0.000 2.962 123 V HA 1.060 5.176 4.120 -0.008 0.000 0.313 123 V C -0.045 176.083 176.094 0.056 0.000 1.099 123 V CA -0.197 62.088 62.300 -0.025 0.000 0.971 123 V CB 1.032 32.697 31.823 -0.263 0.000 1.028 123 V HN 1.244 nan 8.190 nan 0.000 0.430 124 G N 0.737 109.658 108.800 0.203 0.000 2.720 124 G HA2 0.510 4.466 3.960 -0.008 0.000 0.295 124 G HA3 0.510 4.466 3.960 -0.008 0.000 0.295 124 G C -2.110 172.979 174.900 0.315 0.000 1.437 124 G CA -0.497 44.766 45.100 0.271 0.000 0.886 124 G HN 0.885 nan 8.290 nan 0.000 0.509 125 D N 1.140 121.685 120.400 0.241 0.000 2.441 125 D HA 0.221 4.857 4.640 -0.008 0.000 0.221 125 D C 1.610 177.982 176.300 0.120 0.000 1.156 125 D CA -0.753 53.318 54.000 0.118 0.000 0.896 125 D CB 0.835 41.629 40.800 -0.009 0.000 1.028 125 D HN 0.285 nan 8.370 nan 0.000 0.509 126 I N 0.791 121.442 120.570 0.134 0.000 3.059 126 I HA 0.139 4.304 4.170 -0.008 0.000 0.270 126 I C 0.808 177.000 176.117 0.124 0.000 1.238 126 I CA 0.612 62.002 61.300 0.149 0.000 1.478 126 I CB -0.153 37.967 38.000 0.199 0.000 1.097 126 I HN 0.125 nan 8.210 nan 0.000 0.455 127 D N -0.080 120.381 120.400 0.102 0.000 2.500 127 D HA 0.265 4.900 4.640 -0.008 0.000 0.217 127 D C 1.647 177.993 176.300 0.078 0.000 1.159 127 D CA 0.281 54.333 54.000 0.086 0.000 0.828 127 D CB -0.073 40.773 40.800 0.078 0.000 1.039 127 D HN 0.374 nan 8.370 nan 0.000 0.512 128 G N 2.048 110.899 108.800 0.085 0.000 2.147 128 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.244 128 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.244 128 G C 0.457 175.434 174.900 0.128 0.000 1.005 128 G CA 0.457 45.615 45.100 0.096 0.000 0.713 128 G HN 0.525 nan 8.290 nan 0.000 0.515 129 D N -0.332 120.144 120.400 0.126 0.000 2.339 129 D HA 0.354 4.989 4.640 -0.008 0.000 0.217 129 D C 1.718 178.158 176.300 0.232 0.000 1.050 129 D CA 0.536 54.633 54.000 0.161 0.000 0.856 129 D CB -0.487 40.372 40.800 0.099 0.000 0.922 129 D HN 1.567 nan 8.370 nan 0.000 0.518 130 G N 0.051 108.953 108.800 0.169 0.000 2.141 130 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.242 130 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.242 130 G C -0.294 174.479 174.900 -0.213 0.000 0.982 130 G CA -0.043 44.998 45.100 -0.099 0.000 0.662 130 G HN 0.376 nan 8.290 nan 0.000 0.527 131 E N -0.459 119.660 120.200 -0.135 0.000 2.248 131 E HA 0.505 4.851 4.350 -0.008 0.000 0.267 131 E C -0.728 175.811 176.600 -0.102 0.000 0.877 131 E CA -0.950 55.382 56.400 -0.114 0.000 0.759 131 E CB 1.264 30.976 29.700 0.020 0.000 1.182 131 E HN 0.198 nan 8.360 nan 0.000 0.418 132 Y N 0.996 121.355 120.300 0.099 0.000 2.411 132 Y HA 0.143 4.688 4.550 -0.008 0.000 0.333 132 Y C 0.888 176.841 175.900 0.088 0.000 1.186 132 Y CA 0.116 58.267 58.100 0.086 0.000 1.381 132 Y CB 0.552 39.060 38.460 0.080 0.000 1.273 132 Y HN 0.320 nan 8.280 nan 0.000 0.546 133 E N 1.749 122.099 120.200 0.249 0.000 2.250 133 E HA 0.448 4.794 4.350 -0.008 0.000 0.269 133 E C -0.942 175.740 176.600 0.137 0.000 1.018 133 E CA -0.583 55.907 56.400 0.152 0.000 0.873 133 E CB 0.871 30.619 29.700 0.081 0.000 1.134 133 E HN 0.465 nan 8.360 nan 0.000 0.403 134 M N 2.083 121.741 119.600 0.095 0.000 2.209 134 M HA 0.356 4.832 4.480 -0.008 0.000 0.355 134 M C -0.731 175.589 176.300 0.033 0.000 1.171 134 M CA -0.489 54.856 55.300 0.076 0.000 1.069 134 M CB 0.922 33.566 32.600 0.073 0.000 1.622 134 M HN 0.153 nan 8.290 nan 0.000 0.459 135 I N 4.764 125.368 120.570 0.058 0.000 2.328 135 I HA 0.377 4.543 4.170 -0.008 0.000 0.287 135 I C -0.865 175.271 176.117 0.032 0.000 1.012 135 I CA -0.649 60.663 61.300 0.019 0.000 1.195 135 I CB 0.956 39.060 38.000 0.173 0.000 1.350 135 I HN 0.538 nan 8.210 nan 0.000 0.464 136 L N 7.317 128.476 121.223 -0.106 0.000 2.333 136 L HA 0.477 4.813 4.340 -0.008 0.000 0.280 136 L C -0.113 176.550 176.870 -0.346 0.000 1.004 136 L CA -0.348 54.382 54.840 -0.182 0.000 0.820 136 L CB 1.332 43.272 42.059 -0.199 0.000 1.247 136 L HN 0.509 nan 8.230 nan 0.000 0.416 137 K N 4.421 124.604 120.400 -0.360 0.000 2.227 137 K HA 0.279 4.594 4.320 -0.008 0.000 0.280 137 K C -1.421 175.051 176.600 -0.212 0.000 1.041 137 K CA -0.389 55.719 56.287 -0.298 0.000 0.905 137 K CB 0.554 32.931 32.500 -0.204 0.000 1.068 137 K HN 0.606 nan 8.250 nan 0.000 0.470 138 W N 2.772 124.068 121.300 -0.007 0.000 2.365 138 W HA 0.181 4.837 4.660 -0.007 0.000 0.316 138 W C -0.126 176.508 176.519 0.193 0.000 1.164 138 W CA -0.236 57.158 57.345 0.081 0.000 1.204 138 W CB 1.052 30.482 29.460 -0.051 0.000 1.213 138 W HN 0.555 nan 8.180 nan 0.000 0.539 139 D N 3.929 124.629 120.400 0.500 0.000 2.391 139 D HA 0.365 5.001 4.640 -0.008 0.000 0.245 139 D C -2.374 174.137 176.300 0.351 0.000 1.069 139 D CA -2.115 52.099 54.000 0.357 0.000 0.831 139 D CB 1.809 42.736 40.800 0.210 0.000 1.204 139 D HN -0.110 nan 8.370 nan 0.000 0.503 140 P HA 0.089 nan 4.420 nan 0.000 0.274 140 P C 0.424 177.689 177.300 -0.058 0.000 1.231 140 P CA -0.363 62.612 63.100 -0.207 0.000 0.790 140 P CB 1.157 32.563 31.700 -0.490 0.000 0.951 141 S N 0.476 116.160 115.700 -0.027 0.000 2.555 141 S HA -0.119 4.347 4.470 -0.008 0.000 0.230 141 S C 0.952 175.559 174.600 0.011 0.000 0.978 141 S CA 0.565 58.784 58.200 0.031 0.000 0.934 141 S CB -1.171 62.063 63.200 0.057 0.000 0.766 141 S HN 0.581 nan 8.310 nan 0.000 0.533 142 N N 1.589 120.266 118.700 -0.038 0.000 2.238 142 N HA 0.092 4.827 4.740 -0.008 0.000 0.222 142 N C 0.038 175.506 175.510 -0.069 0.000 1.133 142 N CA 0.111 53.131 53.050 -0.051 0.000 0.854 142 N CB -0.288 38.172 38.487 -0.047 0.000 1.041 142 N HN 0.405 nan 8.380 nan 0.000 0.510 143 S N 0.327 116.002 115.700 -0.043 0.000 2.566 143 S HA 0.170 4.636 4.470 -0.008 0.000 0.280 143 S C 0.048 174.652 174.600 0.007 0.000 1.343 143 S CA -0.234 57.966 58.200 -0.001 0.000 1.036 143 S CB 1.027 64.257 63.200 0.050 0.000 0.866 143 S HN 0.111 nan 8.310 nan 0.000 0.526 144 K N 1.479 121.921 120.400 0.070 0.000 2.378 144 K HA 0.362 4.678 4.320 -0.008 0.000 0.252 144 K C -1.131 175.589 176.600 0.201 0.000 0.931 144 K CA -0.709 55.628 56.287 0.083 0.000 0.794 144 K CB 1.541 34.094 32.500 0.089 0.000 1.181 144 K HN 0.662 nan 8.250 nan 0.000 0.425 145 D N 1.490 121.987 120.400 0.162 0.000 2.414 145 D HA 0.029 4.664 4.640 -0.008 0.000 0.242 145 D C 1.305 177.747 176.300 0.237 0.000 1.129 145 D CA 0.257 54.391 54.000 0.223 0.000 0.885 145 D CB 0.724 41.641 40.800 0.194 0.000 1.198 145 D HN 0.424 nan 8.370 nan 0.000 0.437 146 N N 1.359 120.184 118.700 0.209 0.000 2.060 146 N HA -0.242 4.493 4.740 -0.008 0.000 0.195 146 N C 1.354 176.945 175.510 0.134 0.000 1.028 146 N CA 1.414 54.567 53.050 0.171 0.000 0.861 146 N CB 0.042 38.537 38.487 0.013 0.000 1.029 146 N HN 0.418 nan 8.380 nan 0.000 0.428 147 A N 0.459 123.328 122.820 0.081 0.000 2.167 147 A HA -0.066 4.249 4.320 -0.008 0.000 0.214 147 A C 0.651 178.251 177.584 0.026 0.000 1.151 147 A CA 0.361 52.407 52.037 0.015 0.000 0.735 147 A CB -0.411 18.571 19.000 -0.030 0.000 0.802 147 A HN 0.399 nan 8.150 nan 0.000 0.467 148 H N 0.740 119.815 119.070 0.007 0.000 2.620 148 H HA 0.321 4.873 4.556 -0.008 0.000 0.313 148 H C -0.796 174.525 175.328 -0.012 0.000 1.075 148 H CA -0.965 55.082 56.048 -0.002 0.000 1.397 148 H CB 0.381 30.160 29.762 0.028 0.000 1.446 148 H HN 0.197 nan 8.280 nan 0.000 0.493 149 D N 2.637 123.094 120.400 0.094 0.000 2.368 149 D HA 0.413 5.049 4.640 -0.008 0.000 0.240 149 D C 0.331 176.724 176.300 0.156 0.000 1.169 149 D CA 1.308 55.344 54.000 0.059 0.000 0.906 149 D CB 1.211 41.981 40.800 -0.051 0.000 1.187 149 D HN 0.922 nan 8.370 nan 0.000 0.435 150 G N -0.242 108.539 108.800 -0.031 0.000 2.348 150 G HA2 0.055 4.011 3.960 -0.008 0.000 0.606 150 G HA3 0.055 4.011 3.960 -0.008 0.000 0.606 150 G C -1.474 173.343 174.900 -0.138 0.000 1.466 150 G CA -1.112 43.946 45.100 -0.069 0.000 0.950 150 G HN 0.220 nan 8.290 nan 0.000 0.657 151 Y N 0.701 121.007 120.300 0.009 0.000 2.397 151 Y HA 0.525 5.070 4.550 -0.008 0.000 0.335 151 Y C 1.626 177.478 175.900 -0.080 0.000 1.213 151 Y CA 0.828 58.911 58.100 -0.028 0.000 1.391 151 Y CB 1.270 39.722 38.460 -0.012 0.000 1.293 151 Y HN 0.775 nan 8.280 nan 0.000 0.557 152 T N -0.813 113.766 114.554 0.042 0.000 2.908 152 T HA 0.712 5.058 4.350 -0.008 0.000 0.290 152 T C 0.241 174.780 174.700 -0.269 0.000 1.034 152 T CA -0.854 61.170 62.100 -0.127 0.000 1.010 152 T CB 1.486 70.284 68.868 -0.116 0.000 1.068 152 T HN 0.869 nan 8.240 nan 0.000 0.481 153 G N 1.370 109.795 108.800 -0.626 0.000 2.594 153 G HA2 0.420 4.376 3.960 -0.008 0.000 0.243 153 G HA3 0.420 4.376 3.960 -0.008 0.000 0.243 153 G C 0.106 174.874 174.900 -0.221 0.000 1.229 153 G CA -0.804 43.791 45.100 -0.841 0.000 0.843 153 G HN 1.016 nan 8.290 nan 0.000 0.578 154 E N -0.392 119.808 120.200 -0.001 0.000 2.398 154 E HA 0.203 4.549 4.350 -0.008 0.000 0.263 154 E C -0.508 176.207 176.600 0.193 0.000 1.046 154 E CA -0.657 55.801 56.400 0.096 0.000 0.908 154 E CB 1.032 30.798 29.700 0.110 0.000 0.963 154 E HN 0.070 nan 8.360 nan 0.000 0.431 155 V N 3.983 123.973 119.914 0.127 0.000 2.498 155 V HA 0.208 4.323 4.120 -0.008 0.000 0.279 155 V C 0.234 176.384 176.094 0.093 0.000 1.048 155 V CA -0.424 61.964 62.300 0.147 0.000 0.967 155 V CB 0.442 32.326 31.823 0.102 0.000 0.988 155 V HN 0.513 nan 8.190 nan 0.000 0.473 156 L N 5.749 127.032 121.223 0.100 0.000 2.346 156 L HA 0.632 4.967 4.340 -0.008 0.000 0.276 156 L C -0.830 176.121 176.870 0.134 0.000 1.006 156 L CA -0.597 54.283 54.840 0.066 0.000 0.817 156 L CB 2.017 44.029 42.059 -0.079 0.000 1.272 156 L HN 0.370 nan 8.230 nan 0.000 0.421 157 I N 1.962 122.567 120.570 0.059 0.000 2.418 157 I HA 0.401 4.567 4.170 -0.008 0.000 0.287 157 I C -0.877 175.262 176.117 0.036 0.000 1.008 157 I CA -0.353 60.924 61.300 -0.039 0.000 1.104 157 I CB 1.728 39.635 38.000 -0.155 0.000 1.264 157 I HN 0.505 nan 8.210 nan 0.000 0.438 158 D N 4.294 124.656 120.400 -0.064 0.000 2.299 158 D HA 0.725 5.360 4.640 -0.008 0.000 0.243 158 D C -0.271 175.540 176.300 -0.814 0.000 0.982 158 D CA -0.246 53.564 54.000 -0.316 0.000 0.924 158 D CB 2.521 43.360 40.800 0.065 0.000 1.238 158 D HN 0.609 nan 8.370 nan 0.000 0.484 159 A N 1.416 123.316 122.820 -1.533 0.000 2.330 159 A HA 0.682 4.997 4.320 -0.008 0.000 0.327 159 A C -1.506 175.417 177.584 -1.102 0.000 1.155 159 A CA -0.519 50.736 52.037 -1.302 0.000 0.803 159 A CB 0.513 18.435 19.000 -1.796 0.000 1.208 159 A HN 0.504 nan 8.150 nan 0.000 0.477 160 Y N 1.019 121.101 120.300 -0.362 0.000 2.477 160 Y HA 0.427 4.973 4.550 -0.008 0.000 0.347 160 Y C 0.412 176.247 175.900 -0.108 0.000 0.981 160 Y CA -0.650 57.338 58.100 -0.187 0.000 1.033 160 Y CB 2.202 40.617 38.460 -0.075 0.000 1.245 160 Y HN 0.634 nan 8.280 nan 0.000 0.455 161 K N 2.155 122.612 120.400 0.094 0.000 2.126 161 K HA 0.297 4.612 4.320 -0.008 0.000 0.257 161 K C 0.600 177.264 176.600 0.106 0.000 1.007 161 K CA -0.486 55.852 56.287 0.085 0.000 0.928 161 K CB 0.901 33.435 32.500 0.057 0.000 1.013 161 K HN 0.680 nan 8.250 nan 0.000 0.473 162 L N 1.392 122.672 121.223 0.095 0.000 2.265 162 L HA -0.195 4.140 4.340 -0.008 0.000 0.215 162 L C 1.506 178.389 176.870 0.022 0.000 1.117 162 L CA 1.022 55.908 54.840 0.076 0.000 0.782 162 L CB -0.458 41.671 42.059 0.116 0.000 0.914 162 L HN 0.729 nan 8.230 nan 0.000 0.441 163 D N -0.619 119.799 120.400 0.030 0.000 2.349 163 D HA 0.015 4.650 4.640 -0.008 0.000 0.224 163 D C 1.439 177.753 176.300 0.023 0.000 1.029 163 D CA 0.752 54.758 54.000 0.008 0.000 0.879 163 D CB 0.141 40.952 40.800 0.018 0.000 0.906 163 D HN 0.227 nan 8.370 nan 0.000 0.528 164 G N -0.493 108.340 108.800 0.054 0.000 2.175 164 G HA2 -0.253 3.703 3.960 -0.008 0.000 0.244 164 G HA3 -0.253 3.703 3.960 -0.008 0.000 0.244 164 G C 0.301 175.312 174.900 0.185 0.000 0.982 164 G CA 0.186 45.340 45.100 0.090 0.000 0.641 164 G HN 0.422 nan 8.290 nan 0.000 0.527 165 T N 1.577 116.224 114.554 0.156 0.000 2.784 165 T HA 0.382 4.727 4.350 -0.008 0.000 0.291 165 T C 0.106 174.917 174.700 0.186 0.000 0.942 165 T CA 0.031 62.222 62.100 0.152 0.000 1.161 165 T CB 0.705 69.618 68.868 0.076 0.000 0.885 165 T HN 0.518 nan 8.240 nan 0.000 0.534 166 F N 4.704 124.690 119.950 0.061 0.000 2.467 166 F HA 0.299 4.821 4.527 -0.007 0.000 0.362 166 F C 0.562 176.237 175.800 -0.209 0.000 1.090 166 F CA -0.612 57.286 58.000 -0.169 0.000 1.202 166 F CB 0.206 39.163 39.000 -0.071 0.000 1.113 166 F HN 0.495 nan 8.300 nan 0.000 0.541 167 L N 5.965 126.520 121.223 -1.114 0.000 2.269 167 L HA 0.183 4.519 4.340 -0.008 0.000 0.200 167 L C -0.072 176.326 176.870 -0.786 0.000 1.069 167 L CA 0.086 54.473 54.840 -0.755 0.000 0.804 167 L CB -0.114 41.586 42.059 -0.598 0.000 0.987 167 L HN 0.716 nan 8.230 nan 0.000 0.468 168 W N -0.988 119.576 121.300 -1.227 0.000 2.982 168 W HA 0.518 5.174 4.660 -0.008 0.000 0.344 168 W C -1.498 174.672 176.519 -0.581 0.000 1.215 168 W CA -0.921 55.967 57.345 -0.761 0.000 1.182 168 W CB 1.598 30.853 29.460 -0.342 0.000 1.437 168 W HN -0.253 nan 8.180 nan 0.000 0.570 169 R N 1.549 122.263 120.500 0.358 0.000 2.574 169 R HA 0.656 4.991 4.340 -0.008 0.000 0.288 169 R C -1.647 174.814 176.300 0.268 0.000 1.004 169 R CA -0.626 55.685 56.100 0.352 0.000 0.895 169 R CB 1.930 32.436 30.300 0.343 0.000 1.191 169 R HN 0.568 nan 8.270 nan 0.000 0.444 170 I N 3.396 124.084 120.570 0.198 0.000 2.359 170 I HA 0.245 4.411 4.170 -0.008 0.000 0.294 170 I C -0.309 175.798 176.117 -0.018 0.000 0.987 170 I CA -0.840 60.434 61.300 -0.044 0.000 1.225 170 I CB 1.665 39.468 38.000 -0.329 0.000 1.366 170 I HN 0.517 nan 8.210 nan 0.000 0.466 171 N N 6.267 124.959 118.700 -0.013 0.000 2.469 171 N HA 0.249 4.984 4.740 -0.008 0.000 0.253 171 N C 0.267 175.792 175.510 0.025 0.000 0.970 171 N CA -0.384 52.672 53.050 0.010 0.000 0.940 171 N CB 1.531 40.029 38.487 0.018 0.000 1.128 171 N HN 0.474 nan 8.380 nan 0.000 0.503 172 L N 2.900 124.141 121.223 0.031 0.000 2.275 172 L HA 0.199 4.534 4.340 -0.008 0.000 0.215 172 L C 1.462 178.374 176.870 0.069 0.000 1.119 172 L CA 1.128 56.000 54.840 0.054 0.000 0.790 172 L CB -1.006 41.082 42.059 0.048 0.000 0.919 172 L HN 0.872 nan 8.230 nan 0.000 0.443 173 G N -0.155 108.682 108.800 0.062 0.000 2.757 173 G HA2 -0.292 3.664 3.960 -0.008 0.000 0.638 173 G HA3 -0.292 3.664 3.960 -0.008 0.000 0.638 173 G C 0.657 175.592 174.900 0.057 0.000 1.344 173 G CA -0.011 45.127 45.100 0.065 0.000 0.855 173 G HN 0.407 nan 8.290 nan 0.000 0.537 174 R N -0.337 120.197 120.500 0.056 0.000 2.237 174 R HA 0.016 4.351 4.340 -0.008 0.000 0.219 174 R C 1.201 177.536 176.300 0.058 0.000 1.080 174 R CA 1.711 57.840 56.100 0.049 0.000 0.995 174 R CB -0.170 30.154 30.300 0.039 0.000 0.875 174 R HN 0.354 nan 8.270 nan 0.000 0.462 175 N N 0.514 119.262 118.700 0.080 0.000 2.270 175 N HA 0.130 4.865 4.740 -0.008 0.000 0.198 175 N C -0.568 174.966 175.510 0.040 0.000 1.117 175 N CA 0.216 53.329 53.050 0.105 0.000 0.845 175 N CB 0.708 39.319 38.487 0.206 0.000 0.980 175 N HN 0.165 nan 8.380 nan 0.000 0.486 176 I N 1.343 121.916 120.570 0.005 0.000 2.382 176 I HA 0.243 4.408 4.170 -0.008 0.000 0.285 176 I C 0.608 176.651 176.117 -0.122 0.000 1.007 176 I CA -0.569 60.701 61.300 -0.051 0.000 1.142 176 I CB 1.674 39.668 38.000 -0.009 0.000 1.289 176 I HN -0.197 nan 8.210 nan 0.000 0.453 177 R N 3.721 124.038 120.500 -0.305 0.000 2.594 177 R HA 0.523 4.859 4.340 -0.008 0.000 0.272 177 R C -0.073 175.990 176.300 -0.394 0.000 1.074 177 R CA -0.255 55.561 56.100 -0.472 0.000 1.105 177 R CB 1.001 30.756 30.300 -0.909 0.000 1.008 177 R HN 0.753 nan 8.270 nan 0.000 0.472 178 A N 1.983 124.690 122.820 -0.187 0.000 2.301 178 A HA 0.657 4.972 4.320 -0.008 0.000 0.298 178 A C -0.178 177.497 177.584 0.152 0.000 1.185 178 A CA 0.248 52.291 52.037 0.011 0.000 0.830 178 A CB 1.189 20.195 19.000 0.011 0.000 1.112 178 A HN 0.879 nan 8.150 nan 0.000 0.508 179 G N -0.902 108.084 108.800 0.310 0.000 2.340 179 G HA2 0.562 4.518 3.960 -0.008 0.000 0.300 179 G HA3 0.562 4.518 3.960 -0.008 0.000 0.300 179 G C 0.420 175.459 174.900 0.231 0.000 1.488 179 G CA -0.062 45.242 45.100 0.340 0.000 0.878 179 G HN 1.551 nan 8.290 nan 0.000 0.618 180 A N -0.244 122.589 122.820 0.021 0.000 1.940 180 A HA -0.046 4.270 4.320 -0.008 0.000 0.219 180 A C 1.621 179.044 177.584 -0.269 0.000 1.176 180 A CA 2.249 54.190 52.037 -0.159 0.000 0.631 180 A CB -0.582 18.253 19.000 -0.275 0.000 0.814 180 A HN 0.730 nan 8.150 nan 0.000 0.446 181 H N -2.813 116.223 119.070 -0.056 0.000 2.539 181 H HA 0.157 4.709 4.556 -0.008 0.000 0.269 181 H C 0.899 176.174 175.328 -0.089 0.000 0.980 181 H CA 0.363 56.320 56.048 -0.152 0.000 1.152 181 H CB -0.019 29.564 29.762 -0.298 0.000 1.407 181 H HN 0.648 nan 8.280 nan 0.000 0.564 182 Y N 1.553 122.016 120.300 0.271 0.000 2.612 182 Y HA 0.044 4.589 4.550 -0.007 0.000 0.230 182 Y C 1.491 177.439 175.900 0.079 0.000 0.993 182 Y CA 0.265 58.499 58.100 0.224 0.000 1.082 182 Y CB -0.645 37.891 38.460 0.126 0.000 1.037 182 Y HN -0.200 nan 8.280 nan 0.000 0.471 183 T N 3.975 118.677 114.554 0.247 0.000 2.853 183 T HA 0.114 4.460 4.350 -0.008 0.000 0.298 183 T C -0.553 174.294 174.700 0.245 0.000 0.978 183 T CA -0.224 61.981 62.100 0.175 0.000 1.152 183 T CB -0.029 68.950 68.868 0.186 0.000 0.914 183 T HN 0.112 nan 8.240 nan 0.000 0.539 184 Q N 3.522 123.452 119.800 0.217 0.000 2.347 184 Q HA 0.331 4.666 4.340 -0.008 0.000 0.265 184 Q C -0.790 175.354 176.000 0.239 0.000 1.024 184 Q CA -0.631 55.297 55.803 0.207 0.000 0.731 184 Q CB 1.199 30.043 28.738 0.177 0.000 1.245 184 Q HN 0.741 nan 8.270 nan 0.000 0.472 185 F N 0.511 120.531 119.950 0.117 0.000 2.404 185 F HA 0.718 5.240 4.527 -0.007 0.000 0.354 185 F C -0.252 175.624 175.800 0.128 0.000 1.122 185 F CA -1.469 56.602 58.000 0.119 0.000 1.080 185 F CB 0.805 39.870 39.000 0.109 0.000 1.131 185 F HN 0.283 nan 8.300 nan 0.000 0.471 186 M N 5.661 125.369 119.600 0.179 0.000 2.061 186 M HA 0.522 4.997 4.480 -0.008 0.000 0.346 186 M C -1.708 174.704 176.300 0.188 0.000 1.112 186 M CA -1.157 54.213 55.300 0.117 0.000 1.021 186 M CB 1.090 33.755 32.600 0.109 0.000 1.530 186 M HN 0.497 nan 8.290 nan 0.000 0.437 187 V N 6.955 126.984 119.914 0.191 0.000 2.347 187 V HA 0.565 4.681 4.120 -0.008 0.000 0.280 187 V C -1.131 175.143 176.094 0.301 0.000 1.021 187 V CA -0.590 61.852 62.300 0.237 0.000 0.847 187 V CB 0.688 32.648 31.823 0.227 0.000 0.990 187 V HN 0.814 nan 8.190 nan 0.000 0.444 188 Y N 2.136 122.503 120.300 0.112 0.000 2.620 188 Y HA 0.296 4.841 4.550 -0.008 0.000 0.331 188 Y C -0.722 175.250 175.900 0.120 0.000 1.173 188 Y CA -1.142 57.028 58.100 0.117 0.000 1.076 188 Y CB 1.701 40.219 38.460 0.097 0.000 1.336 188 Y HN 0.652 nan 8.280 nan 0.000 0.459 189 D N 3.799 124.178 120.400 -0.036 0.000 2.470 189 D HA 0.187 4.822 4.640 -0.008 0.000 0.226 189 D C 0.548 177.023 176.300 0.292 0.000 1.196 189 D CA 0.494 54.560 54.000 0.110 0.000 0.979 189 D CB 0.238 41.050 40.800 0.021 0.000 1.059 189 D HN 0.648 nan 8.370 nan 0.000 0.515 190 L N 1.884 123.300 121.223 0.322 0.000 2.156 190 L HA -0.049 4.286 4.340 -0.008 0.000 0.208 190 L C 1.683 178.730 176.870 0.295 0.000 1.095 190 L CA 0.890 55.921 54.840 0.318 0.000 0.770 190 L CB -0.101 42.118 42.059 0.266 0.000 0.914 190 L HN 0.353 nan 8.230 nan 0.000 0.439 191 D N -1.155 119.441 120.400 0.326 0.000 2.379 191 D HA 0.054 4.689 4.640 -0.008 0.000 0.208 191 D C 1.406 177.788 176.300 0.137 0.000 1.065 191 D CA 0.699 54.811 54.000 0.187 0.000 0.848 191 D CB 0.255 41.109 40.800 0.090 0.000 0.949 191 D HN 0.164 nan 8.370 nan 0.000 0.509 192 G N 1.956 110.853 108.800 0.162 0.000 2.137 192 G HA2 -0.287 3.669 3.960 -0.008 0.000 0.237 192 G HA3 -0.287 3.669 3.960 -0.008 0.000 0.237 192 G C 0.543 175.520 174.900 0.128 0.000 1.002 192 G CA 0.471 45.660 45.100 0.150 0.000 0.702 192 G HN 0.533 nan 8.290 nan 0.000 0.515 193 D N -0.164 120.304 120.400 0.114 0.000 2.355 193 D HA 0.299 4.934 4.640 -0.008 0.000 0.218 193 D C 1.802 178.153 176.300 0.086 0.000 1.004 193 D CA 0.872 54.927 54.000 0.090 0.000 0.880 193 D CB -0.506 40.343 40.800 0.082 0.000 0.911 193 D HN 1.616 nan 8.370 nan 0.000 0.528 194 G N 0.097 108.954 108.800 0.095 0.000 2.176 194 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.232 194 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.232 194 G C 0.014 174.966 174.900 0.087 0.000 0.986 194 G CA 0.025 45.178 45.100 0.088 0.000 0.643 194 G HN 0.467 nan 8.290 nan 0.000 0.522 195 K N 0.336 120.792 120.400 0.095 0.000 2.378 195 K HA 0.740 5.055 4.320 -0.008 0.000 0.252 195 K C 0.233 176.901 176.600 0.112 0.000 0.931 195 K CA -0.203 56.145 56.287 0.102 0.000 0.794 195 K CB 2.321 34.884 32.500 0.105 0.000 1.181 195 K HN 0.513 nan 8.250 nan 0.000 0.425 196 A N 2.832 125.720 122.820 0.113 0.000 2.407 196 A HA 0.208 4.524 4.320 -0.008 0.000 0.248 196 A C 0.021 177.692 177.584 0.146 0.000 1.082 196 A CA -0.181 51.928 52.037 0.121 0.000 0.785 196 A CB 0.276 19.354 19.000 0.130 0.000 1.020 196 A HN 0.764 nan 8.150 nan 0.000 0.489 197 E N 0.634 120.913 120.200 0.132 0.000 2.316 197 E HA 0.698 5.043 4.350 -0.008 0.000 0.258 197 E C -1.557 175.125 176.600 0.136 0.000 0.952 197 E CA -0.788 55.672 56.400 0.099 0.000 0.818 197 E CB 1.083 30.762 29.700 -0.035 0.000 1.260 197 E HN 0.313 nan 8.360 nan 0.000 0.416 198 I N 0.507 121.168 120.570 0.153 0.000 2.447 198 I HA 0.467 4.633 4.170 -0.008 0.000 0.287 198 I C -0.702 175.551 176.117 0.227 0.000 1.023 198 I CA -0.516 60.926 61.300 0.237 0.000 1.083 198 I CB 1.892 40.081 38.000 0.315 0.000 1.245 198 I HN 0.649 nan 8.210 nan 0.000 0.434 199 A N 8.299 131.221 122.820 0.171 0.000 2.330 199 A HA 1.037 5.352 4.320 -0.008 0.000 0.327 199 A C -0.352 177.356 177.584 0.207 0.000 1.155 199 A CA -0.459 51.645 52.037 0.112 0.000 0.803 199 A CB 1.128 20.117 19.000 -0.018 0.000 1.208 199 A HN 0.805 nan 8.150 nan 0.000 0.477 200 M N 0.550 120.286 119.600 0.227 0.000 2.833 200 M HA 0.521 4.996 4.480 -0.008 0.000 0.270 200 M C -0.934 175.479 176.300 0.189 0.000 1.209 200 M CA -0.819 54.617 55.300 0.227 0.000 0.826 200 M CB 1.485 34.249 32.600 0.273 0.000 1.657 200 M HN 0.466 nan 8.290 nan 0.000 0.492 201 K N 1.795 122.263 120.400 0.113 0.000 2.368 201 K HA 0.468 4.784 4.320 -0.008 0.000 0.282 201 K C -0.612 176.027 176.600 0.065 0.000 1.035 201 K CA 0.464 56.769 56.287 0.031 0.000 0.973 201 K CB 0.740 33.042 32.500 -0.330 0.000 0.957 201 K HN 0.823 nan 8.250 nan 0.000 0.474 202 T N -0.057 114.572 114.554 0.125 0.000 2.831 202 T HA 0.864 5.210 4.350 -0.008 0.000 0.287 202 T C -0.916 173.900 174.700 0.194 0.000 1.070 202 T CA -0.907 61.301 62.100 0.181 0.000 1.010 202 T CB 1.803 70.825 68.868 0.256 0.000 1.264 202 T HN 0.620 nan 8.240 nan 0.000 0.532 203 A N -0.124 122.841 122.820 0.241 0.000 2.588 203 A HA 0.661 4.976 4.320 -0.008 0.000 0.290 203 A C -1.371 176.414 177.584 0.335 0.000 1.136 203 A CA -0.917 51.266 52.037 0.244 0.000 0.681 203 A CB 0.605 19.675 19.000 0.117 0.000 1.282 203 A HN 0.847 nan 8.150 nan 0.000 0.421 204 D N 0.348 120.961 120.400 0.354 0.000 2.586 204 D HA 0.343 4.979 4.640 -0.008 0.000 0.234 204 D C 1.307 177.731 176.300 0.207 0.000 1.132 204 D CA 2.516 56.703 54.000 0.311 0.000 0.860 204 D CB 0.636 41.650 40.800 0.357 0.000 1.159 204 D HN 1.558 nan 8.370 nan 0.000 0.490 205 G N 2.310 111.203 108.800 0.156 0.000 2.195 205 G HA2 -0.276 3.680 3.960 -0.008 0.000 0.246 205 G HA3 -0.276 3.680 3.960 -0.008 0.000 0.246 205 G C 0.634 175.599 174.900 0.108 0.000 0.984 205 G CA 0.225 45.391 45.100 0.111 0.000 0.633 205 G HN 0.581 nan 8.290 nan 0.000 0.525 206 T N 2.387 117.023 114.554 0.135 0.000 2.902 206 T HA 0.450 4.795 4.350 -0.008 0.000 0.301 206 T C 0.391 175.166 174.700 0.125 0.000 1.012 206 T CA 1.275 63.457 62.100 0.136 0.000 1.151 206 T CB 0.910 69.894 68.868 0.193 0.000 0.946 206 T HN 0.294 nan 8.240 nan 0.000 0.542 207 T N 4.162 118.771 114.554 0.093 0.000 2.770 207 T HA 0.375 4.720 4.350 -0.008 0.000 0.283 207 T C 0.169 174.902 174.700 0.056 0.000 0.988 207 T CA -1.085 61.059 62.100 0.074 0.000 0.957 207 T CB 1.044 69.936 68.868 0.041 0.000 0.930 207 T HN 0.722 nan 8.240 nan 0.000 0.443 208 D N 1.908 122.363 120.400 0.093 0.000 2.414 208 D HA 0.254 4.889 4.640 -0.008 0.000 0.259 208 D C 1.658 177.912 176.300 -0.077 0.000 1.269 208 D CA -0.497 53.538 54.000 0.057 0.000 1.028 208 D CB 0.033 40.984 40.800 0.252 0.000 1.093 208 D HN 0.475 nan 8.370 nan 0.000 0.545 209 G N -1.156 107.524 108.800 -0.199 0.000 2.509 209 G HA2 -0.198 3.758 3.960 -0.008 0.000 0.218 209 G HA3 -0.198 3.758 3.960 -0.008 0.000 0.218 209 G C 1.075 175.906 174.900 -0.116 0.000 1.124 209 G CA 0.187 45.175 45.100 -0.187 0.000 0.776 209 G HN 0.441 nan 8.290 nan 0.000 0.547 210 K N -0.212 120.085 120.400 -0.172 0.000 2.399 210 K HA 0.255 4.570 4.320 -0.008 0.000 0.204 210 K C 1.412 177.748 176.600 -0.441 0.000 1.023 210 K CA 0.346 56.473 56.287 -0.266 0.000 1.127 210 K CB 0.730 33.073 32.500 -0.261 0.000 0.856 210 K HN 0.271 nan 8.250 nan 0.000 0.514 211 G N 1.675 110.311 108.800 -0.273 0.000 2.176 211 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.253 211 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.253 211 G C -0.351 174.454 174.900 -0.158 0.000 0.979 211 G CA -0.045 44.939 45.100 -0.193 0.000 0.641 211 G HN 0.532 nan 8.290 nan 0.000 0.530 212 H N -0.046 119.035 119.070 0.018 0.000 2.690 212 H HA 0.551 5.103 4.556 -0.008 0.000 0.314 212 H C 0.780 176.126 175.328 0.030 0.000 1.069 212 H CA -0.393 55.665 56.048 0.016 0.000 1.436 212 H CB 0.898 30.663 29.762 0.004 0.000 1.462 212 H HN 0.288 nan 8.280 nan 0.000 0.511 213 I N 4.421 125.078 120.570 0.144 0.000 2.365 213 I HA 0.114 4.279 4.170 -0.008 0.000 0.291 213 I C 0.191 176.355 176.117 0.078 0.000 1.004 213 I CA -0.317 61.042 61.300 0.099 0.000 1.311 213 I CB 0.943 38.989 38.000 0.076 0.000 1.401 213 I HN 0.450 nan 8.210 nan 0.000 0.491 214 I N 6.025 126.640 120.570 0.076 0.000 2.471 214 I HA 0.267 4.433 4.170 -0.008 0.000 0.286 214 I C 1.236 177.386 176.117 0.054 0.000 1.079 214 I CA 0.384 61.699 61.300 0.025 0.000 1.398 214 I CB 0.317 38.332 38.000 0.025 0.000 1.403 214 I HN 0.939 nan 8.210 nan 0.000 0.530 215 G N 6.058 114.865 108.800 0.011 0.000 2.566 215 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.280 215 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.280 215 G C -0.147 174.811 174.900 0.098 0.000 1.225 215 G CA -0.030 45.117 45.100 0.079 0.000 0.966 215 G HN 0.710 nan 8.290 nan 0.000 0.560 216 D N 1.018 121.502 120.400 0.140 0.000 2.365 216 D HA 0.323 4.959 4.640 -0.008 0.000 0.237 216 D C 1.414 177.761 176.300 0.077 0.000 1.190 216 D CA 0.447 54.508 54.000 0.101 0.000 0.867 216 D CB 0.823 41.690 40.800 0.111 0.000 1.050 216 D HN 0.553 nan 8.370 nan 0.000 0.491 217 E N 2.441 122.674 120.200 0.055 0.000 2.209 217 E HA -0.229 4.117 4.350 -0.008 0.000 0.196 217 E C 0.842 177.452 176.600 0.016 0.000 0.993 217 E CA 1.052 57.477 56.400 0.041 0.000 0.819 217 E CB 0.369 30.090 29.700 0.035 0.000 0.745 217 E HN 0.481 nan 8.360 nan 0.000 0.477 218 Q N -0.262 119.538 119.800 -0.000 0.000 2.424 218 Q HA 0.163 4.499 4.340 -0.008 0.000 0.204 218 Q C 0.336 176.285 176.000 -0.085 0.000 0.933 218 Q CA 0.589 56.373 55.803 -0.031 0.000 0.929 218 Q CB 0.352 29.074 28.738 -0.026 0.000 1.037 218 Q HN 0.224 nan 8.270 nan 0.000 0.511 219 A N 2.057 124.815 122.820 -0.103 0.000 2.520 219 A HA 0.134 4.449 4.320 -0.008 0.000 0.245 219 A C -0.283 177.095 177.584 -0.343 0.000 1.072 219 A CA 0.090 51.949 52.037 -0.296 0.000 0.761 219 A CB 0.096 18.965 19.000 -0.217 0.000 1.004 219 A HN 0.008 nan 8.150 nan 0.000 0.499 220 D N 2.037 122.117 120.400 -0.533 0.000 2.402 220 D HA 0.430 5.065 4.640 -0.008 0.000 0.252 220 D C -0.841 175.229 176.300 -0.383 0.000 1.294 220 D CA -0.363 53.448 54.000 -0.314 0.000 0.948 220 D CB 0.286 40.996 40.800 -0.151 0.000 1.202 220 D HN 0.252 nan 8.370 nan 0.000 0.561 221 F N 1.414 121.386 119.950 0.037 0.000 2.641 221 F HA 0.307 4.830 4.527 -0.008 0.000 0.302 221 F C 1.184 177.007 175.800 0.039 0.000 1.098 221 F CA -0.356 57.663 58.000 0.032 0.000 1.318 221 F CB 0.165 39.175 39.000 0.017 0.000 1.035 221 F HN -0.024 nan 8.300 nan 0.000 0.551 222 R N 2.147 122.748 120.500 0.168 0.000 2.370 222 R HA 0.094 4.430 4.340 -0.008 0.000 0.309 222 R C 0.410 176.800 176.300 0.151 0.000 1.059 222 R CA -0.305 55.891 56.100 0.160 0.000 0.981 222 R CB 0.104 30.536 30.300 0.219 0.000 0.972 222 R HN 0.212 nan 8.270 nan 0.000 0.437 223 N N 1.024 119.784 118.700 0.099 0.000 2.366 223 N HA -0.076 4.660 4.740 -0.008 0.000 0.277 223 N C 0.661 176.194 175.510 0.038 0.000 1.275 223 N CA -0.446 52.648 53.050 0.074 0.000 0.964 223 N CB 0.364 38.885 38.487 0.057 0.000 1.167 223 N HN 0.597 nan 8.380 nan 0.000 0.568 224 E N -1.338 118.880 120.200 0.030 0.000 2.209 224 E HA -0.224 4.121 4.350 -0.008 0.000 0.196 224 E C 0.553 177.058 176.600 -0.159 0.000 0.993 224 E CA 1.098 57.508 56.400 0.016 0.000 0.819 224 E CB 0.056 29.778 29.700 0.035 0.000 0.745 224 E HN 0.570 nan 8.360 nan 0.000 0.477 225 Q N -1.218 118.476 119.800 -0.178 0.000 2.320 225 Q HA 0.201 4.537 4.340 -0.008 0.000 0.201 225 Q C 0.794 176.563 176.000 -0.385 0.000 0.910 225 Q CA 0.591 56.254 55.803 -0.232 0.000 0.946 225 Q CB 1.129 29.810 28.738 -0.095 0.000 1.062 225 Q HN 0.378 nan 8.270 nan 0.000 0.503 226 G N 0.636 109.081 108.800 -0.591 0.000 2.143 226 G HA2 -0.326 3.629 3.960 -0.008 0.000 0.248 226 G HA3 -0.326 3.629 3.960 -0.008 0.000 0.248 226 G C -0.021 174.779 174.900 -0.166 0.000 0.991 226 G CA -0.014 44.756 45.100 -0.550 0.000 0.689 226 G HN 0.243 nan 8.290 nan 0.000 0.522 227 R N -0.966 119.478 120.500 -0.093 0.000 2.643 227 R HA 0.705 5.041 4.340 -0.008 0.000 0.272 227 R C -0.391 175.919 176.300 0.016 0.000 0.995 227 R CA -0.846 55.239 56.100 -0.024 0.000 1.032 227 R CB 0.942 31.257 30.300 0.025 0.000 1.126 227 R HN 0.145 nan 8.270 nan 0.000 0.505 228 I N 2.734 123.313 120.570 0.016 0.000 2.382 228 I HA 0.177 4.343 4.170 -0.008 0.000 0.285 228 I C 0.315 176.451 176.117 0.031 0.000 1.007 228 I CA 0.230 61.559 61.300 0.048 0.000 1.142 228 I CB 1.320 39.346 38.000 0.043 0.000 1.289 228 I HN 0.441 nan 8.210 nan 0.000 0.453 229 L N 5.399 126.640 121.223 0.031 0.000 3.184 229 L HA 0.371 4.706 4.340 -0.008 0.000 0.283 229 L C 0.144 176.996 176.870 -0.030 0.000 1.218 229 L CA -0.063 54.779 54.840 0.004 0.000 1.028 229 L CB 0.012 42.085 42.059 0.023 0.000 1.400 229 L HN 0.692 nan 8.230 nan 0.000 0.591 230 S N -1.390 114.265 115.700 -0.074 0.000 2.625 230 S HA 0.885 5.351 4.470 -0.008 0.000 0.271 230 S C -0.123 174.133 174.600 -0.573 0.000 1.161 230 S CA -0.275 57.818 58.200 -0.179 0.000 0.820 230 S CB 2.269 65.447 63.200 -0.037 0.000 1.137 230 S HN 0.328 nan 8.310 nan 0.000 0.470 231 G N 0.684 109.005 108.800 -0.799 0.000 2.746 231 G HA2 0.094 4.050 3.960 -0.008 0.000 0.685 231 G HA3 0.094 4.050 3.960 -0.008 0.000 0.685 231 G C -3.253 171.214 174.900 -0.722 0.000 1.350 231 G CA -0.664 43.588 45.100 -1.412 0.000 0.837 231 G HN 0.799 nan 8.290 nan 0.000 0.564 232 P HA 0.326 nan 4.420 nan 0.000 0.267 232 P C -0.171 176.760 177.300 -0.616 0.000 1.200 232 P CA 0.401 63.189 63.100 -0.519 0.000 0.772 232 P CB 0.492 31.880 31.700 -0.520 0.000 0.855 233 E N 1.234 121.086 120.200 -0.579 0.000 2.234 233 E HA 0.416 4.762 4.350 -0.008 0.000 0.266 233 E C -1.019 175.361 176.600 -0.366 0.000 0.877 233 E CA -0.494 55.667 56.400 -0.398 0.000 0.758 233 E CB 1.171 30.783 29.700 -0.147 0.000 1.170 233 E HN 0.362 nan 8.360 nan 0.000 0.415 234 Y N 0.802 121.156 120.300 0.091 0.000 2.598 234 Y HA 0.562 5.108 4.550 -0.008 0.000 0.340 234 Y C -0.617 175.371 175.900 0.148 0.000 1.038 234 Y CA -1.235 56.927 58.100 0.103 0.000 1.100 234 Y CB 1.236 39.724 38.460 0.046 0.000 1.281 234 Y HN 0.361 nan 8.280 nan 0.000 0.488 235 L N 1.161 122.550 121.223 0.277 0.000 2.376 235 L HA 0.753 5.088 4.340 -0.008 0.000 0.275 235 L C -0.958 175.887 176.870 -0.042 0.000 0.987 235 L CA -0.083 54.833 54.840 0.127 0.000 0.828 235 L CB 1.744 43.806 42.059 0.006 0.000 1.249 235 L HN 0.662 nan 8.230 nan 0.000 0.409 236 T N 4.088 118.582 114.554 -0.099 0.000 2.841 236 T HA 0.634 4.979 4.350 -0.008 0.000 0.283 236 T C -0.877 173.570 174.700 -0.422 0.000 1.000 236 T CA -0.469 61.417 62.100 -0.356 0.000 0.977 236 T CB 1.841 70.342 68.868 -0.612 0.000 0.979 236 T HN 0.322 nan 8.240 nan 0.000 0.446 237 V N 3.798 123.414 119.914 -0.498 0.000 2.370 237 V HA 0.515 4.631 4.120 -0.008 0.000 0.279 237 V C -0.823 174.963 176.094 -0.514 0.000 1.029 237 V CA -0.724 61.293 62.300 -0.470 0.000 0.870 237 V CB 0.367 31.775 31.823 -0.691 0.000 0.984 237 V HN 0.753 nan 8.190 nan 0.000 0.451 238 F N 2.919 122.757 119.950 -0.186 0.000 2.443 238 F HA 0.475 4.997 4.527 -0.008 0.000 0.335 238 F C 0.510 176.204 175.800 -0.177 0.000 1.104 238 F CA -0.810 57.075 58.000 -0.192 0.000 1.013 238 F CB 1.493 40.346 39.000 -0.245 0.000 1.136 238 F HN 0.337 nan 8.300 nan 0.000 0.470 239 K N 1.481 121.884 120.400 0.005 0.000 2.451 239 K HA 0.143 4.458 4.320 -0.008 0.000 0.280 239 K C 1.250 177.841 176.600 -0.014 0.000 1.020 239 K CA 0.351 56.639 56.287 0.000 0.000 1.008 239 K CB 0.804 33.298 32.500 -0.010 0.000 0.917 239 K HN 0.895 nan 8.250 nan 0.000 0.478 240 G N 3.336 112.199 108.800 0.105 0.000 2.440 240 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.218 240 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.218 240 G C 1.214 176.323 174.900 0.348 0.000 1.154 240 G CA 0.856 46.100 45.100 0.240 0.000 0.767 240 G HN 0.883 nan 8.290 nan 0.000 0.552 241 E N -0.230 120.096 120.200 0.210 0.000 2.152 241 E HA -0.068 4.278 4.350 -0.008 0.000 0.192 241 E C 2.476 179.232 176.600 0.260 0.000 0.983 241 E CA 1.516 58.059 56.400 0.238 0.000 0.818 241 E CB 0.141 29.921 29.700 0.134 0.000 0.758 241 E HN 0.572 nan 8.360 nan 0.000 0.467 242 T N -5.048 109.484 114.554 -0.037 0.000 2.959 242 T HA 0.291 4.636 4.350 -0.008 0.000 0.254 242 T C 1.438 175.587 174.700 -0.918 0.000 1.003 242 T CA 0.374 62.337 62.100 -0.229 0.000 0.950 242 T CB 0.879 69.678 68.868 -0.115 0.000 1.090 242 T HN 0.214 nan 8.240 nan 0.000 0.503 243 G N 1.689 109.627 108.800 -1.437 0.000 2.155 243 G HA2 -0.259 3.697 3.960 -0.008 0.000 0.257 243 G HA3 -0.259 3.697 3.960 -0.008 0.000 0.257 243 G C -0.220 174.345 174.900 -0.558 0.000 0.983 243 G CA 0.234 44.304 45.100 -1.716 0.000 0.676 243 G HN 0.683 nan 8.290 nan 0.000 0.528 244 E N 0.497 120.536 120.200 -0.268 0.000 2.384 244 E HA 0.489 4.834 4.350 -0.008 0.000 0.266 244 E C 0.903 177.547 176.600 0.073 0.000 1.012 244 E CA 0.106 56.496 56.400 -0.017 0.000 0.901 244 E CB 0.774 30.474 29.700 -0.001 0.000 0.967 244 E HN 0.649 nan 8.360 nan 0.000 0.435 245 A N 3.942 126.805 122.820 0.072 0.000 2.492 245 A HA 0.067 4.382 4.320 -0.008 0.000 0.254 245 A C 0.672 178.158 177.584 -0.164 0.000 1.091 245 A CA 0.055 51.956 52.037 -0.227 0.000 0.768 245 A CB 0.063 18.917 19.000 -0.244 0.000 1.028 245 A HN 0.733 nan 8.150 nan 0.000 0.498 246 L N 1.760 122.865 121.223 -0.197 0.000 2.200 246 L HA 0.178 4.513 4.340 -0.008 0.000 0.200 246 L C 1.247 178.079 176.870 -0.063 0.000 1.072 246 L CA 1.081 55.882 54.840 -0.065 0.000 0.787 246 L CB 0.048 42.137 42.059 0.051 0.000 0.957 246 L HN 0.725 nan 8.230 nan 0.000 0.459 247 T N -1.071 113.406 114.554 -0.129 0.000 2.932 247 T HA 0.432 4.777 4.350 -0.008 0.000 0.318 247 T C -1.158 173.420 174.700 -0.203 0.000 1.265 247 T CA -0.317 61.719 62.100 -0.107 0.000 1.036 247 T CB 1.857 70.734 68.868 0.016 0.000 1.209 247 T HN -0.113 nan 8.240 nan 0.000 0.484 248 T N 3.020 117.463 114.554 -0.184 0.000 2.881 248 T HA 0.693 5.039 4.350 -0.008 0.000 0.290 248 T C -0.302 174.321 174.700 -0.129 0.000 1.000 248 T CA -0.577 61.401 62.100 -0.203 0.000 0.978 248 T CB 1.210 69.901 68.868 -0.295 0.000 0.997 248 T HN 0.833 nan 8.240 nan 0.000 0.443 249 V N 0.485 120.367 119.914 -0.054 0.000 3.155 249 V HA 0.696 4.812 4.120 -0.008 0.000 0.313 249 V C -0.107 176.097 176.094 0.184 0.000 1.162 249 V CA -1.318 61.000 62.300 0.029 0.000 1.048 249 V CB 1.791 33.612 31.823 -0.003 0.000 1.092 249 V HN 0.858 nan 8.190 nan 0.000 0.447 250 E N 0.585 120.911 120.200 0.210 0.000 2.376 250 E HA 0.129 4.474 4.350 -0.008 0.000 0.266 250 E C -1.222 175.492 176.600 0.191 0.000 1.009 250 E CA -0.284 56.266 56.400 0.250 0.000 0.902 250 E CB 0.454 30.256 29.700 0.170 0.000 0.972 250 E HN 0.727 nan 8.360 nan 0.000 0.439 251 Y N 3.652 124.016 120.300 0.107 0.000 2.526 251 Y HA 0.030 4.576 4.550 -0.008 0.000 0.330 251 Y C -0.247 175.740 175.900 0.145 0.000 1.156 251 Y CA 0.517 58.682 58.100 0.108 0.000 1.419 251 Y CB 0.564 39.060 38.460 0.061 0.000 1.250 251 Y HN 0.475 nan 8.280 nan 0.000 0.540 252 E N 8.187 128.177 120.200 -0.350 0.000 2.222 252 E HA 0.311 4.656 4.350 -0.008 0.000 0.267 252 E C -2.620 173.928 176.600 -0.087 0.000 0.884 252 E CA -2.344 54.013 56.400 -0.073 0.000 0.764 252 E CB 1.722 31.417 29.700 -0.008 0.000 1.169 252 E HN 0.427 nan 8.360 nan 0.000 0.413 253 P HA 0.226 nan 4.420 nan 0.000 0.281 253 P C -2.605 174.933 177.300 0.397 0.000 1.249 253 P CA -1.605 61.667 63.100 0.287 0.000 0.810 253 P CB 0.571 32.470 31.700 0.331 0.000 1.008 254 P HA 0.250 nan 4.420 nan 0.000 0.275 254 P C 0.927 178.415 177.300 0.314 0.000 1.266 254 P CA -0.285 62.967 63.100 0.253 0.000 0.793 254 P CB 1.163 32.956 31.700 0.154 0.000 1.074 255 R N 0.123 120.757 120.500 0.222 0.000 2.073 255 R HA -0.014 4.321 4.340 -0.008 0.000 0.234 255 R C 1.531 178.061 176.300 0.383 0.000 1.134 255 R CA 1.362 57.626 56.100 0.273 0.000 0.952 255 R CB -1.196 29.164 30.300 0.100 0.000 0.850 255 R HN 0.821 nan 8.270 nan 0.000 0.433 256 G N 1.440 110.360 108.800 0.199 0.000 2.574 256 G HA2 -0.397 3.558 3.960 -0.008 0.000 0.282 256 G HA3 -0.397 3.558 3.960 -0.008 0.000 0.282 256 G C -0.485 174.485 174.900 0.116 0.000 1.257 256 G CA 0.228 45.403 45.100 0.125 0.000 0.956 256 G HN 0.385 nan 8.290 nan 0.000 0.560 257 K N 0.669 121.112 120.400 0.071 0.000 2.383 257 K HA 0.385 4.700 4.320 -0.008 0.000 0.286 257 K C 1.927 178.600 176.600 0.121 0.000 1.051 257 K CA -0.226 56.095 56.287 0.056 0.000 0.974 257 K CB 0.129 32.633 32.500 0.007 0.000 0.968 257 K HN 0.431 nan 8.250 nan 0.000 0.475 258 L N 3.438 124.730 121.223 0.115 0.000 2.013 258 L HA -0.249 4.086 4.340 -0.008 0.000 0.212 258 L C 1.635 178.606 176.870 0.167 0.000 1.073 258 L CA 1.477 56.410 54.840 0.156 0.000 0.753 258 L CB -0.322 41.760 42.059 0.038 0.000 0.890 258 L HN 0.711 nan 8.230 nan 0.000 0.432 259 E N -0.110 120.123 120.200 0.055 0.000 2.265 259 E HA -0.187 4.158 4.350 -0.008 0.000 0.196 259 E C 1.575 178.188 176.600 0.022 0.000 0.996 259 E CA 0.794 57.204 56.400 0.017 0.000 0.832 259 E CB -0.241 29.443 29.700 -0.027 0.000 0.756 259 E HN 0.378 nan 8.360 nan 0.000 0.491 260 D N -1.036 119.364 120.400 -0.001 0.000 2.350 260 D HA -0.116 4.519 4.640 -0.008 0.000 0.216 260 D C 0.676 176.858 176.300 -0.195 0.000 0.968 260 D CA 0.559 54.486 54.000 -0.122 0.000 0.894 260 D CB -0.180 40.498 40.800 -0.204 0.000 0.909 260 D HN 0.383 nan 8.370 nan 0.000 0.520 261 W N 0.052 121.326 121.300 -0.044 0.000 3.139 261 W HA 0.281 4.936 4.660 -0.008 0.000 0.260 261 W C 1.679 178.171 176.519 -0.045 0.000 1.312 261 W CA 0.580 57.897 57.345 -0.046 0.000 1.606 261 W CB 0.534 29.959 29.460 -0.058 0.000 1.118 261 W HN 0.085 nan 8.180 nan 0.000 0.675 262 G N 0.434 109.312 108.800 0.130 0.000 2.255 262 G HA2 -0.216 3.740 3.960 -0.008 0.000 0.196 262 G HA3 -0.216 3.740 3.960 -0.008 0.000 0.196 262 G C -0.397 174.528 174.900 0.042 0.000 0.998 262 G CA -0.087 45.052 45.100 0.065 0.000 0.656 262 G HN 0.367 nan 8.290 nan 0.000 0.490 263 D N -2.302 118.128 120.400 0.050 0.000 2.622 263 D HA 0.541 5.177 4.640 -0.008 0.000 0.255 263 D C 0.843 177.090 176.300 -0.089 0.000 1.246 263 D CA 0.131 54.127 54.000 -0.007 0.000 0.795 263 D CB 0.723 41.568 40.800 0.076 0.000 1.369 263 D HN 0.563 nan 8.370 nan 0.000 0.425 264 G N -1.000 107.598 108.800 -0.336 0.000 3.284 264 G HA2 0.073 4.029 3.960 -0.008 0.000 0.236 264 G HA3 0.073 4.029 3.960 -0.008 0.000 0.236 264 G C -0.253 174.366 174.900 -0.468 0.000 1.158 264 G CA -0.042 44.810 45.100 -0.414 0.000 0.774 264 G HN 0.438 nan 8.290 nan 0.000 0.545 265 Y N -0.646 119.652 120.300 -0.003 0.000 2.481 265 Y HA 0.344 4.889 4.550 -0.008 0.000 0.247 265 Y C 1.959 177.848 175.900 -0.019 0.000 1.151 265 Y CA -0.590 57.505 58.100 -0.009 0.000 1.238 265 Y CB 0.599 39.051 38.460 -0.014 0.000 1.179 265 Y HN 0.174 nan 8.280 nan 0.000 0.524 266 G N 0.591 109.422 108.800 0.052 0.000 2.148 266 G HA2 -0.370 3.585 3.960 -0.008 0.000 0.254 266 G HA3 -0.370 3.585 3.960 -0.008 0.000 0.254 266 G C 1.068 175.936 174.900 -0.053 0.000 0.981 266 G CA 0.704 45.781 45.100 -0.039 0.000 0.670 266 G HN 0.357 nan 8.290 nan 0.000 0.528 267 N N 0.180 118.883 118.700 0.006 0.000 2.084 267 N HA -0.045 4.691 4.740 -0.008 0.000 0.190 267 N C 2.376 177.797 175.510 -0.148 0.000 1.030 267 N CA 1.590 54.611 53.050 -0.048 0.000 0.849 267 N CB -0.305 38.169 38.487 -0.021 0.000 1.012 267 N HN 0.649 nan 8.380 nan 0.000 0.423 268 R N 0.177 120.603 120.500 -0.123 0.000 2.093 268 R HA 0.134 4.470 4.340 -0.008 0.000 0.224 268 R C 2.265 178.389 176.300 -0.293 0.000 1.101 268 R CA 0.557 56.590 56.100 -0.111 0.000 0.979 268 R CB -0.197 30.122 30.300 0.032 0.000 0.877 268 R HN 0.224 nan 8.270 nan 0.000 0.441 269 M N 0.969 120.323 119.600 -0.410 0.000 2.159 269 M HA -0.125 4.350 4.480 -0.008 0.000 0.263 269 M C -0.092 175.611 176.300 -0.996 0.000 1.063 269 M CA 1.658 56.353 55.300 -1.008 0.000 1.110 269 M CB 0.273 32.237 32.600 -1.059 0.000 1.374 269 M HN -0.097 nan 8.290 nan 0.000 0.411 270 D N 1.743 121.750 120.400 -0.654 0.000 3.060 270 D HA 0.129 4.764 4.640 -0.008 0.000 0.245 270 D C -0.582 175.243 176.300 -0.792 0.000 1.274 270 D CA 0.189 53.795 54.000 -0.657 0.000 0.864 270 D CB -0.035 40.737 40.800 -0.047 0.000 1.073 270 D HN 0.161 nan 8.370 nan 0.000 0.473 271 R N 1.103 121.021 120.500 -0.970 0.000 2.287 271 R HA 0.305 4.640 4.340 -0.008 0.000 0.316 271 R C -0.506 175.429 176.300 -0.607 0.000 1.050 271 R CA -0.552 55.105 56.100 -0.738 0.000 0.983 271 R CB -0.064 29.591 30.300 -1.074 0.000 1.140 271 R HN -0.018 nan 8.270 nan 0.000 0.528 272 F N 2.447 122.386 119.950 -0.018 0.000 2.425 272 F HA 0.565 5.088 4.527 -0.008 0.000 0.331 272 F C 0.624 176.526 175.800 0.170 0.000 1.085 272 F CA -0.692 57.362 58.000 0.090 0.000 1.028 272 F CB 1.256 40.291 39.000 0.057 0.000 1.177 272 F HN 0.082 nan 8.300 nan 0.000 0.487 273 L N 1.618 123.077 121.223 0.393 0.000 2.359 273 L HA 0.959 5.294 4.340 -0.008 0.000 0.256 273 L C -0.872 176.160 176.870 0.268 0.000 1.026 273 L CA -1.153 53.842 54.840 0.257 0.000 0.828 273 L CB 2.262 44.406 42.059 0.142 0.000 1.406 273 L HN 0.728 nan 8.230 nan 0.000 0.413 274 A N 0.048 122.980 122.820 0.185 0.000 2.594 274 A HA 0.939 5.255 4.320 -0.008 0.000 0.295 274 A C -0.890 176.787 177.584 0.154 0.000 1.071 274 A CA -0.070 52.075 52.037 0.180 0.000 0.685 274 A CB 2.008 21.112 19.000 0.173 0.000 1.285 274 A HN 0.816 nan 8.150 nan 0.000 0.405 275 G N -0.430 108.461 108.800 0.151 0.000 2.692 275 G HA2 0.622 4.578 3.960 -0.008 0.000 0.291 275 G HA3 0.622 4.578 3.960 -0.008 0.000 0.291 275 G C -1.101 173.862 174.900 0.104 0.000 1.423 275 G CA -0.349 44.859 45.100 0.180 0.000 0.843 275 G HN 0.772 nan 8.290 nan 0.000 0.486 276 T N 0.251 114.847 114.554 0.069 0.000 2.794 276 T HA 0.744 5.090 4.350 -0.008 0.000 0.280 276 T C -0.113 174.587 174.700 0.001 0.000 0.987 276 T CA 0.046 62.095 62.100 -0.085 0.000 0.993 276 T CB 1.493 70.125 68.868 -0.392 0.000 0.939 276 T HN 1.248 nan 8.240 nan 0.000 0.449 277 A N 2.536 125.359 122.820 0.005 0.000 2.455 277 A HA 0.617 4.932 4.320 -0.008 0.000 0.300 277 A C -1.378 176.288 177.584 0.137 0.000 1.040 277 A CA -0.768 51.354 52.037 0.142 0.000 0.697 277 A CB 0.935 20.028 19.000 0.155 0.000 1.265 277 A HN 0.917 nan 8.150 nan 0.000 0.407 278 Y N 3.461 123.785 120.300 0.040 0.000 2.636 278 Y HA 0.178 4.724 4.550 -0.006 0.000 0.334 278 Y C 1.175 177.132 175.900 0.095 0.000 1.286 278 Y CA -0.140 57.997 58.100 0.061 0.000 1.688 278 Y CB 0.044 38.542 38.460 0.062 0.000 1.662 278 Y HN 0.658 nan 8.280 nan 0.000 0.465 279 L N 0.775 122.115 121.223 0.195 0.000 2.275 279 L HA -0.176 4.159 4.340 -0.008 0.000 0.215 279 L C 1.564 178.562 176.870 0.214 0.000 1.119 279 L CA 1.126 56.120 54.840 0.257 0.000 0.790 279 L CB -0.130 42.113 42.059 0.307 0.000 0.919 279 L HN 0.581 nan 8.230 nan 0.000 0.443 280 D N -1.041 119.453 120.400 0.157 0.000 2.369 280 D HA 0.074 4.710 4.640 -0.008 0.000 0.211 280 D C 1.426 177.793 176.300 0.111 0.000 1.077 280 D CA 0.531 54.600 54.000 0.115 0.000 0.842 280 D CB 0.264 41.129 40.800 0.107 0.000 0.947 280 D HN 0.164 nan 8.370 nan 0.000 0.509 281 G N 0.344 109.246 108.800 0.170 0.000 2.155 281 G HA2 -0.360 3.596 3.960 -0.008 0.000 0.257 281 G HA3 -0.360 3.596 3.960 -0.008 0.000 0.257 281 G C 0.725 175.777 174.900 0.253 0.000 0.983 281 G CA 0.744 45.953 45.100 0.182 0.000 0.676 281 G HN 0.486 nan 8.290 nan 0.000 0.528 282 E N -1.438 118.957 120.200 0.326 0.000 2.717 282 E HA 0.213 4.558 4.350 -0.008 0.000 0.204 282 E C 1.181 178.037 176.600 0.427 0.000 0.911 282 E CA -0.255 56.364 56.400 0.365 0.000 1.370 282 E CB 0.792 30.648 29.700 0.260 0.000 1.315 282 E HN 0.396 nan 8.360 nan 0.000 0.643 283 R N 1.549 122.156 120.500 0.177 0.000 2.803 283 R HA 0.390 4.725 4.340 -0.008 0.000 0.276 283 R C -2.681 173.248 176.300 -0.618 0.000 0.978 283 R CA -2.167 53.871 56.100 -0.104 0.000 0.939 283 R CB 1.751 32.071 30.300 0.033 0.000 1.179 283 R HN -0.031 nan 8.270 nan 0.000 0.472 284 P HA 0.112 nan 4.420 nan 0.000 0.275 284 P C -0.897 176.214 177.300 -0.315 0.000 1.228 284 P CA -0.185 62.403 63.100 -0.853 0.000 0.786 284 P CB 1.303 32.658 31.700 -0.576 0.000 0.927 285 S N 1.491 117.053 115.700 -0.231 0.000 2.568 285 S HA 0.486 4.951 4.470 -0.008 0.000 0.302 285 S C -0.407 174.142 174.600 -0.086 0.000 1.082 285 S CA -0.625 57.511 58.200 -0.108 0.000 1.009 285 S CB 1.034 64.170 63.200 -0.107 0.000 1.069 285 S HN 0.404 nan 8.310 nan 0.000 0.500 286 L N 3.012 124.224 121.223 -0.019 0.000 2.292 286 L HA 0.642 4.978 4.340 -0.008 0.000 0.284 286 L C -1.221 175.666 176.870 0.028 0.000 1.065 286 L CA -0.097 54.756 54.840 0.022 0.000 0.806 286 L CB 0.943 43.036 42.059 0.058 0.000 1.175 286 L HN 0.426 nan 8.230 nan 0.000 0.431 287 V N 6.503 126.437 119.914 0.034 0.000 2.376 287 V HA 0.470 4.585 4.120 -0.008 0.000 0.287 287 V C -0.227 175.941 176.094 0.123 0.000 1.015 287 V CA -0.615 61.696 62.300 0.018 0.000 0.834 287 V CB 1.391 33.221 31.823 0.012 0.000 1.001 287 V HN 0.683 nan 8.190 nan 0.000 0.428 288 M N 4.310 124.010 119.600 0.166 0.000 2.205 288 M HA 0.753 5.229 4.480 -0.008 0.000 0.344 288 M C -0.042 176.424 176.300 0.276 0.000 1.085 288 M CA -0.404 55.046 55.300 0.250 0.000 1.001 288 M CB 1.431 34.182 32.600 0.252 0.000 1.626 288 M HN 0.667 nan 8.290 nan 0.000 0.442 289 A N 3.713 126.758 122.820 0.376 0.000 2.374 289 A HA 0.887 5.203 4.320 -0.008 0.000 0.317 289 A C -0.623 177.236 177.584 0.458 0.000 1.094 289 A CA -0.775 51.492 52.037 0.384 0.000 0.765 289 A CB 1.736 21.008 19.000 0.452 0.000 1.268 289 A HN 0.845 nan 8.150 nan 0.000 0.438 290 R N 1.241 121.954 120.500 0.356 0.000 2.514 290 R HA 0.553 4.889 4.340 -0.008 0.000 0.296 290 R C -0.286 176.094 176.300 0.133 0.000 1.012 290 R CA 0.559 56.743 56.100 0.139 0.000 0.897 290 R CB 1.568 31.990 30.300 0.204 0.000 1.184 290 R HN 2.285 nan 8.270 nan 0.000 0.440 291 G N 3.293 112.037 108.800 -0.093 0.000 2.907 291 G HA2 -0.230 3.726 3.960 -0.008 0.000 0.686 291 G HA3 -0.230 3.726 3.960 -0.008 0.000 0.686 291 G C -0.778 174.162 174.900 0.066 0.000 1.115 291 G CA -0.016 45.052 45.100 -0.055 0.000 0.760 291 G HN 0.780 nan 8.290 nan 0.000 0.620 292 Y N -1.773 118.506 120.300 -0.033 0.000 2.449 292 Y HA 0.323 4.868 4.550 -0.007 0.000 0.283 292 Y C 2.159 177.959 175.900 -0.166 0.000 1.079 292 Y CA 0.147 58.198 58.100 -0.083 0.000 1.099 292 Y CB -0.110 38.203 38.460 -0.244 0.000 1.354 292 Y HN 0.449 nan 8.280 nan 0.000 0.569 293 Y N 2.915 123.199 120.300 -0.027 0.000 2.242 293 Y HA -0.005 4.541 4.550 -0.007 0.000 0.291 293 Y C 1.978 177.892 175.900 0.022 0.000 1.137 293 Y CA 1.512 59.594 58.100 -0.029 0.000 1.181 293 Y CB -0.312 38.067 38.460 -0.135 0.000 0.989 293 Y HN 0.412 nan 8.280 nan 0.000 0.527 294 T N -3.021 111.646 114.554 0.188 0.000 1.672 294 T HA 0.230 4.575 4.350 -0.008 0.000 0.180 294 T C 0.217 174.984 174.700 0.112 0.000 0.699 294 T CA -0.882 61.296 62.100 0.130 0.000 1.153 294 T CB -0.068 68.866 68.868 0.109 0.000 3.217 294 T HN -0.120 nan 8.240 nan 0.000 0.426 295 R N 1.753 122.284 120.500 0.052 0.000 2.523 295 R HA 0.226 4.561 4.340 -0.008 0.000 0.281 295 R C -1.032 175.349 176.300 0.135 0.000 0.969 295 R CA 0.688 56.769 56.100 -0.032 0.000 1.093 295 R CB -0.362 29.710 30.300 -0.380 0.000 0.917 295 R HN 0.625 nan 8.270 nan 0.000 0.408 296 T N 4.143 118.769 114.554 0.119 0.000 2.840 296 T HA 0.388 4.734 4.350 -0.008 0.000 0.287 296 T C -1.140 173.651 174.700 0.150 0.000 0.991 296 T CA -0.595 61.618 62.100 0.188 0.000 0.964 296 T CB 1.633 70.626 68.868 0.208 0.000 0.954 296 T HN 0.311 nan 8.240 nan 0.000 0.438 297 V N 4.626 124.650 119.914 0.184 0.000 2.577 297 V HA 0.595 4.711 4.120 -0.008 0.000 0.303 297 V C -1.063 175.130 176.094 0.166 0.000 1.042 297 V CA -0.894 61.511 62.300 0.176 0.000 0.872 297 V CB 1.749 33.697 31.823 0.210 0.000 0.998 297 V HN 0.646 nan 8.190 nan 0.000 0.423 298 L N 5.205 126.541 121.223 0.188 0.000 2.356 298 L HA 0.707 5.043 4.340 -0.008 0.000 0.277 298 L C -0.418 176.569 176.870 0.195 0.000 0.996 298 L CA -0.297 54.650 54.840 0.177 0.000 0.822 298 L CB 2.115 44.269 42.059 0.158 0.000 1.256 298 L HN 0.444 nan 8.230 nan 0.000 0.413 299 V N 2.377 122.300 119.914 0.015 0.000 2.409 299 V HA 0.835 4.950 4.120 -0.008 0.000 0.291 299 V C 0.088 175.875 176.094 -0.513 0.000 1.020 299 V CA -0.754 61.408 62.300 -0.231 0.000 0.848 299 V CB 1.521 33.201 31.823 -0.239 0.000 0.990 299 V HN 0.825 nan 8.190 nan 0.000 0.430 300 A N 4.749 126.996 122.820 -0.955 0.000 2.312 300 A HA 0.906 5.222 4.320 -0.008 0.000 0.326 300 A C -1.338 175.736 177.584 -0.850 0.000 1.172 300 A CA -0.346 51.083 52.037 -1.013 0.000 0.821 300 A CB 0.701 18.597 19.000 -1.840 0.000 1.166 300 A HN 0.746 nan 8.150 nan 0.000 0.493 301 Y N 0.229 120.339 120.300 -0.317 0.000 2.553 301 Y HA 0.434 4.979 4.550 -0.008 0.000 0.347 301 Y C -0.461 175.372 175.900 -0.111 0.000 1.019 301 Y CA -0.817 57.180 58.100 -0.171 0.000 1.032 301 Y CB 2.318 40.720 38.460 -0.096 0.000 1.284 301 Y HN 0.599 nan 8.280 nan 0.000 0.466 302 D N 1.643 122.119 120.400 0.127 0.000 2.256 302 D HA 0.242 4.878 4.640 -0.008 0.000 0.246 302 D C -1.534 174.876 176.300 0.184 0.000 1.042 302 D CA -0.333 53.731 54.000 0.106 0.000 0.841 302 D CB 2.528 43.353 40.800 0.042 0.000 1.223 302 D HN 0.302 nan 8.370 nan 0.000 0.470 303 F N 3.063 123.023 119.950 0.017 0.000 2.426 303 F HA 0.430 4.952 4.527 -0.008 0.000 0.348 303 F C -0.569 175.240 175.800 0.015 0.000 1.124 303 F CA -0.405 57.600 58.000 0.009 0.000 1.008 303 F CB 0.661 39.664 39.000 0.005 0.000 1.139 303 F HN 0.050 nan 8.300 nan 0.000 0.452 304 R N 4.518 124.701 120.500 -0.530 0.000 2.566 304 R HA 0.232 4.567 4.340 -0.008 0.000 0.271 304 R C -0.769 175.238 176.300 -0.489 0.000 1.071 304 R CA -0.884 54.965 56.100 -0.418 0.000 0.915 304 R CB 1.563 31.760 30.300 -0.172 0.000 1.228 304 R HN 0.815 nan 8.270 nan 0.000 0.449 305 N N 1.126 119.588 118.700 -0.396 0.000 2.714 305 N HA -0.228 4.507 4.740 -0.008 0.000 0.252 305 N C 0.717 176.043 175.510 -0.307 0.000 1.014 305 N CA 1.579 54.466 53.050 -0.271 0.000 0.735 305 N CB -0.782 37.611 38.487 -0.157 0.000 0.924 305 N HN 1.101 nan 8.380 nan 0.000 0.540 306 G N -0.956 107.541 108.800 -0.506 0.000 2.168 306 G HA2 -0.357 3.599 3.960 -0.008 0.000 0.263 306 G HA3 -0.357 3.599 3.960 -0.008 0.000 0.263 306 G C 0.088 174.912 174.900 -0.126 0.000 0.977 306 G CA 0.773 45.717 45.100 -0.261 0.000 0.659 306 G HN 0.595 nan 8.290 nan 0.000 0.533 307 R N -0.830 119.506 120.500 -0.274 0.000 2.686 307 R HA 0.628 4.964 4.340 -0.008 0.000 0.286 307 R C -0.256 176.089 176.300 0.074 0.000 0.969 307 R CA -0.934 55.144 56.100 -0.036 0.000 0.898 307 R CB 1.594 31.862 30.300 -0.053 0.000 1.183 307 R HN 0.144 nan 8.270 nan 0.000 0.456 308 L N 2.413 123.741 121.223 0.174 0.000 2.292 308 L HA 0.400 4.735 4.340 -0.008 0.000 0.284 308 L C 0.060 177.025 176.870 0.158 0.000 1.065 308 L CA -0.175 54.774 54.840 0.182 0.000 0.806 308 L CB 1.007 43.071 42.059 0.008 0.000 1.175 308 L HN 0.375 nan 8.230 nan 0.000 0.431 309 K N 4.244 124.757 120.400 0.189 0.000 2.463 309 K HA 0.253 4.569 4.320 -0.008 0.000 0.255 309 K C -0.678 176.010 176.600 0.147 0.000 0.942 309 K CA -0.826 55.544 56.287 0.138 0.000 0.814 309 K CB 1.562 34.097 32.500 0.059 0.000 1.122 309 K HN 0.371 nan 8.250 nan 0.000 0.425 310 K N 3.757 124.205 120.400 0.080 0.000 2.447 310 K HA -0.029 4.286 4.320 -0.008 0.000 0.281 310 K C 0.771 177.263 176.600 -0.180 0.000 1.031 310 K CA 0.277 56.438 56.287 -0.210 0.000 1.019 310 K CB 0.691 33.067 32.500 -0.206 0.000 0.918 310 K HN 0.610 nan 8.250 nan 0.000 0.476 311 R N 4.487 124.799 120.500 -0.313 0.000 2.087 311 R HA 0.119 4.455 4.340 -0.008 0.000 0.213 311 R C -0.246 176.010 176.300 -0.074 0.000 1.137 311 R CA 0.664 56.635 56.100 -0.216 0.000 1.022 311 R CB 0.258 30.343 30.300 -0.359 0.000 0.920 311 R HN 0.815 nan 8.270 nan 0.000 0.451 312 W N -1.761 119.457 121.300 -0.137 0.000 2.989 312 W HA 0.499 5.154 4.660 -0.008 0.000 0.344 312 W C -1.941 174.496 176.519 -0.137 0.000 1.233 312 W CA -0.995 56.284 57.345 -0.110 0.000 1.187 312 W CB 0.713 30.133 29.460 -0.067 0.000 1.443 312 W HN -0.242 nan 8.180 nan 0.000 0.573 313 V N 2.453 122.619 119.914 0.419 0.000 2.525 313 V HA 0.564 4.679 4.120 -0.008 0.000 0.299 313 V C -1.645 174.616 176.094 0.278 0.000 1.034 313 V CA -0.714 61.777 62.300 0.318 0.000 0.863 313 V CB 1.629 33.499 31.823 0.078 0.000 0.999 313 V HN 0.477 nan 8.190 nan 0.000 0.423 314 F N 6.497 126.547 119.950 0.168 0.000 2.410 314 F HA 0.735 5.258 4.527 -0.007 0.000 0.349 314 F C -0.358 175.396 175.800 -0.077 0.000 1.117 314 F CA 0.042 57.983 58.000 -0.099 0.000 1.104 314 F CB 1.258 40.082 39.000 -0.293 0.000 1.122 314 F HN 0.606 nan 8.300 nan 0.000 0.483 315 D N 3.187 123.137 120.400 -0.751 0.000 2.788 315 D HA 0.134 4.770 4.640 -0.008 0.000 0.247 315 D C 0.449 176.367 176.300 -0.636 0.000 1.236 315 D CA -0.177 53.548 54.000 -0.458 0.000 0.898 315 D CB 2.137 42.795 40.800 -0.237 0.000 1.401 315 D HN 0.550 nan 8.370 nan 0.000 0.549 316 S N 3.069 118.543 115.700 -0.377 0.000 2.469 316 S HA -0.137 4.328 4.470 -0.008 0.000 0.238 316 S C 1.211 175.729 174.600 -0.136 0.000 0.998 316 S CA 0.578 58.666 58.200 -0.186 0.000 0.957 316 S CB -0.065 63.168 63.200 0.054 0.000 0.764 316 S HN 0.402 nan 8.310 nan 0.000 0.514 317 N N 1.708 120.299 118.700 -0.182 0.000 2.457 317 N HA 0.078 4.813 4.740 -0.008 0.000 0.180 317 N C 0.331 175.734 175.510 -0.178 0.000 1.050 317 N CA 0.372 53.322 53.050 -0.166 0.000 0.906 317 N CB -0.337 38.038 38.487 -0.188 0.000 0.968 317 N HN 0.661 nan 8.380 nan 0.000 0.445 318 Q N 0.946 120.610 119.800 -0.226 0.000 2.361 318 Q HA 0.139 4.475 4.340 -0.008 0.000 0.276 318 Q C -2.277 173.532 176.000 -0.319 0.000 1.022 318 Q CA -1.427 54.208 55.803 -0.280 0.000 0.898 318 Q CB 0.214 28.746 28.738 -0.344 0.000 1.246 318 Q HN 0.080 nan 8.270 nan 0.000 0.410 319 P HA -0.075 nan 4.420 nan 0.000 0.262 319 P C 0.426 177.520 177.300 -0.343 0.000 1.182 319 P CA 1.175 64.128 63.100 -0.245 0.000 0.761 319 P CB 0.423 32.006 31.700 -0.194 0.000 0.795 320 G N 2.353 111.031 108.800 -0.203 0.000 2.176 320 G HA2 -0.290 3.666 3.960 -0.008 0.000 0.253 320 G HA3 -0.290 3.666 3.960 -0.008 0.000 0.253 320 G C 0.616 175.523 174.900 0.011 0.000 0.979 320 G CA 0.043 45.063 45.100 -0.133 0.000 0.641 320 G HN 0.712 nan 8.290 nan 0.000 0.530 321 H N 0.410 119.435 119.070 -0.074 0.000 2.672 321 H HA 0.149 4.701 4.556 -0.007 0.000 0.277 321 H C 2.207 177.612 175.328 0.129 0.000 1.074 321 H CA 0.215 56.223 56.048 -0.066 0.000 1.173 321 H CB 0.429 29.897 29.762 -0.491 0.000 1.558 321 H HN 0.565 nan 8.280 nan 0.000 0.539 322 E N 1.001 121.309 120.200 0.181 0.000 2.118 322 E HA -0.160 4.185 4.350 -0.008 0.000 0.195 322 E C 2.017 178.715 176.600 0.163 0.000 0.992 322 E CA 1.125 57.598 56.400 0.121 0.000 0.804 322 E CB -0.215 29.513 29.700 0.047 0.000 0.741 322 E HN 0.399 nan 8.360 nan 0.000 0.458 323 A N 0.392 123.331 122.820 0.197 0.000 2.216 323 A HA -0.081 4.235 4.320 -0.008 0.000 0.214 323 A C 1.438 179.048 177.584 0.043 0.000 1.160 323 A CA 0.537 52.626 52.037 0.087 0.000 0.725 323 A CB -0.765 18.243 19.000 0.015 0.000 0.784 323 A HN 0.310 nan 8.150 nan 0.000 0.472 324 Y N -0.393 119.968 120.300 0.102 0.000 2.523 324 Y HA 0.351 4.896 4.550 -0.008 0.000 0.279 324 Y C 1.623 177.592 175.900 0.115 0.000 1.139 324 Y CA 0.004 58.175 58.100 0.117 0.000 1.296 324 Y CB -0.014 38.593 38.460 0.245 0.000 1.045 324 Y HN 0.324 nan 8.280 nan 0.000 0.538 325 A N 0.025 122.979 122.820 0.223 0.000 2.407 325 A HA 0.452 4.768 4.320 -0.008 0.000 0.248 325 A C 1.557 179.219 177.584 0.129 0.000 1.082 325 A CA 0.494 52.628 52.037 0.161 0.000 0.785 325 A CB -0.527 18.538 19.000 0.108 0.000 1.020 325 A HN 0.786 nan 8.150 nan 0.000 0.489 326 G N 0.176 109.060 108.800 0.140 0.000 2.148 326 G HA2 -0.224 3.732 3.960 -0.008 0.000 0.254 326 G HA3 -0.224 3.732 3.960 -0.008 0.000 0.254 326 G C 0.545 175.515 174.900 0.117 0.000 0.981 326 G CA 0.717 45.895 45.100 0.130 0.000 0.670 326 G HN 0.681 nan 8.290 nan 0.000 0.528 327 Q N -0.236 119.634 119.800 0.116 0.000 2.402 327 Q HA 0.231 4.566 4.340 -0.008 0.000 0.231 327 Q C 1.736 177.744 176.000 0.013 0.000 0.888 327 Q CA 0.745 56.588 55.803 0.067 0.000 0.938 327 Q CB -0.018 28.747 28.738 0.045 0.000 1.086 327 Q HN 0.710 nan 8.270 nan 0.000 0.543 328 G N 1.866 110.704 108.800 0.063 0.000 2.554 328 G HA2 0.185 4.141 3.960 -0.008 0.000 0.238 328 G HA3 0.185 4.141 3.960 -0.008 0.000 0.238 328 G C -0.024 174.533 174.900 -0.572 0.000 1.259 328 G CA -0.234 44.715 45.100 -0.252 0.000 0.843 328 G HN 0.057 nan 8.290 nan 0.000 0.582 329 N N -1.092 117.089 118.700 -0.865 0.000 2.491 329 N HA 0.266 5.002 4.740 -0.008 0.000 0.279 329 N C 0.812 175.561 175.510 -1.268 0.000 1.236 329 N CA -0.683 51.797 53.050 -0.949 0.000 0.982 329 N CB 0.484 38.541 38.487 -0.717 0.000 1.194 329 N HN 0.477 nan 8.380 nan 0.000 0.582 330 H N -1.244 117.401 119.070 -0.709 0.000 2.682 330 H HA 0.194 4.745 4.556 -0.008 0.000 0.293 330 H C -0.001 175.079 175.328 -0.413 0.000 1.080 330 H CA 0.059 55.772 56.048 -0.559 0.000 1.189 330 H CB -0.616 28.921 29.762 -0.376 0.000 1.311 330 H HN 0.438 nan 8.280 nan 0.000 0.599 331 S N 0.301 115.721 115.700 -0.466 0.000 2.636 331 S HA 0.545 5.011 4.470 -0.008 0.000 0.268 331 S C -1.130 173.087 174.600 -0.639 0.000 1.159 331 S CA -1.066 56.865 58.200 -0.449 0.000 0.815 331 S CB 1.811 64.766 63.200 -0.407 0.000 1.130 331 S HN 0.132 nan 8.310 nan 0.000 0.471 332 L N -1.364 119.433 121.223 -0.709 0.000 2.303 332 L HA 1.025 5.360 4.340 -0.008 0.000 0.256 332 L C -0.434 175.764 176.870 -1.120 0.000 1.034 332 L CA -0.681 53.724 54.840 -0.725 0.000 0.832 332 L CB 1.344 43.145 42.059 -0.431 0.000 1.403 332 L HN 0.702 nan 8.230 nan 0.000 0.419 333 S N -0.432 114.830 115.700 -0.731 0.000 2.599 333 S HA 0.935 5.400 4.470 -0.008 0.000 0.294 333 S C -1.070 173.454 174.600 -0.127 0.000 1.094 333 S CA -0.660 57.198 58.200 -0.570 0.000 0.931 333 S CB 2.258 65.269 63.200 -0.314 0.000 1.093 333 S HN 0.546 nan 8.310 nan 0.000 0.488 334 V N 1.085 121.116 119.914 0.196 0.000 2.623 334 V HA 0.926 5.041 4.120 -0.008 0.000 0.304 334 V C -0.466 175.748 176.094 0.199 0.000 1.054 334 V CA -0.353 62.072 62.300 0.208 0.000 0.882 334 V CB 1.132 33.133 31.823 0.296 0.000 1.002 334 V HN 1.137 nan 8.190 nan 0.000 0.424 335 A N 2.928 125.830 122.820 0.136 0.000 2.597 335 A HA 0.651 4.967 4.320 -0.008 0.000 0.292 335 A C -1.529 176.115 177.584 0.101 0.000 1.057 335 A CA -0.618 51.489 52.037 0.117 0.000 0.674 335 A CB 1.564 20.628 19.000 0.107 0.000 1.278 335 A HN 0.749 nan 8.150 nan 0.000 0.416 336 D N 1.463 121.916 120.400 0.089 0.000 2.359 336 D HA 0.296 4.932 4.640 -0.008 0.000 0.250 336 D C 1.115 177.462 176.300 0.078 0.000 1.264 336 D CA 0.702 54.750 54.000 0.081 0.000 0.911 336 D CB 0.848 41.686 40.800 0.063 0.000 1.056 336 D HN 0.895 nan 8.370 nan 0.000 0.499 337 V N 1.124 121.089 119.914 0.084 0.000 3.644 337 V HA 0.185 4.300 4.120 -0.008 0.000 0.267 337 V C 0.770 176.913 176.094 0.082 0.000 1.277 337 V CA 0.701 63.051 62.300 0.084 0.000 1.096 337 V CB 0.049 31.931 31.823 0.099 0.000 0.828 337 V HN 0.459 nan 8.190 nan 0.000 0.446 338 D N -0.160 120.289 120.400 0.082 0.000 2.469 338 D HA 0.300 4.936 4.640 -0.008 0.000 0.213 338 D C 1.564 177.900 176.300 0.060 0.000 1.135 338 D CA 0.372 54.417 54.000 0.076 0.000 0.834 338 D CB 0.313 41.169 40.800 0.092 0.000 1.009 338 D HN 0.766 nan 8.370 nan 0.000 0.507 339 G N 1.875 110.707 108.800 0.054 0.000 2.148 339 G HA2 -0.308 3.648 3.960 -0.008 0.000 0.254 339 G HA3 -0.308 3.648 3.960 -0.008 0.000 0.254 339 G C 0.479 175.398 174.900 0.032 0.000 0.981 339 G CA 0.495 45.620 45.100 0.042 0.000 0.670 339 G HN 0.534 nan 8.290 nan 0.000 0.528 340 D N -0.561 119.854 120.400 0.025 0.000 2.339 340 D HA 0.390 5.025 4.640 -0.008 0.000 0.217 340 D C 1.867 178.153 176.300 -0.022 0.000 1.050 340 D CA 0.713 54.712 54.000 -0.003 0.000 0.856 340 D CB -0.464 40.324 40.800 -0.020 0.000 0.922 340 D HN 1.520 nan 8.370 nan 0.000 0.518 341 G N -0.056 108.745 108.800 0.002 0.000 2.225 341 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.254 341 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.254 341 G C 0.179 175.089 174.900 0.017 0.000 0.988 341 G CA 0.290 45.397 45.100 0.012 0.000 0.625 341 G HN 0.494 nan 8.290 nan 0.000 0.527 342 K N 0.912 121.301 120.400 -0.017 0.000 2.123 342 K HA 0.501 4.816 4.320 -0.008 0.000 0.259 342 K C -0.931 175.720 176.600 0.086 0.000 0.960 342 K CA -0.958 55.330 56.287 0.001 0.000 0.872 342 K CB 1.162 33.532 32.500 -0.217 0.000 1.079 342 K HN 0.041 nan 8.250 nan 0.000 0.440 343 D N 2.377 122.872 120.400 0.158 0.000 2.350 343 D HA 0.102 4.737 4.640 -0.008 0.000 0.249 343 D C -0.247 176.168 176.300 0.192 0.000 1.119 343 D CA 0.077 54.180 54.000 0.171 0.000 0.886 343 D CB 1.178 42.100 40.800 0.204 0.000 1.195 343 D HN 0.324 nan 8.370 nan 0.000 0.437 344 E N 0.665 120.950 120.200 0.141 0.000 2.232 344 E HA 0.428 4.774 4.350 -0.008 0.000 0.265 344 E C -0.246 176.396 176.600 0.070 0.000 1.001 344 E CA -0.661 55.796 56.400 0.095 0.000 0.870 344 E CB 1.380 31.107 29.700 0.046 0.000 1.175 344 E HN 0.240 nan 8.360 nan 0.000 0.407 345 I N 2.571 123.151 120.570 0.017 0.000 2.312 345 I HA 0.248 4.414 4.170 -0.008 0.000 0.290 345 I C -0.410 175.664 176.117 -0.073 0.000 1.008 345 I CA -0.646 60.659 61.300 0.008 0.000 1.226 345 I CB 0.382 38.412 38.000 0.050 0.000 1.371 345 I HN 0.427 nan 8.210 nan 0.000 0.468 346 I N 7.433 127.956 120.570 -0.079 0.000 2.269 346 I HA 0.084 4.250 4.170 -0.008 0.000 0.293 346 I C -0.143 175.888 176.117 -0.144 0.000 1.106 346 I CA -0.264 60.961 61.300 -0.126 0.000 1.248 346 I CB -0.210 37.727 38.000 -0.106 0.000 1.444 346 I HN 0.330 nan 8.210 nan 0.000 0.497 347 Y N 7.033 127.172 120.300 -0.268 0.000 2.821 347 Y HA 0.529 5.074 4.550 -0.008 0.000 0.331 347 Y C 1.246 176.989 175.900 -0.262 0.000 1.251 347 Y CA 0.317 58.262 58.100 -0.259 0.000 1.494 347 Y CB -0.189 38.137 38.460 -0.223 0.000 1.493 347 Y HN 0.840 nan 8.280 nan 0.000 0.496 348 G N 2.395 110.969 108.800 -0.377 0.000 2.596 348 G HA2 -0.404 3.552 3.960 -0.008 0.000 0.304 348 G HA3 -0.404 3.552 3.960 -0.008 0.000 0.304 348 G C 1.007 175.783 174.900 -0.207 0.000 1.189 348 G CA 0.332 45.211 45.100 -0.368 0.000 0.986 348 G HN 1.107 nan 8.290 nan 0.000 0.548 349 A N -0.049 122.694 122.820 -0.129 0.000 2.302 349 A HA 0.619 4.935 4.320 -0.008 0.000 0.219 349 A C 0.878 178.464 177.584 0.002 0.000 1.243 349 A CA 2.020 54.045 52.037 -0.019 0.000 0.856 349 A CB -0.620 18.406 19.000 0.044 0.000 0.893 349 A HN 1.830 nan 8.150 nan 0.000 0.491 350 M N -3.424 116.140 119.600 -0.060 0.000 2.704 350 M HA 0.884 5.359 4.480 -0.008 0.000 0.284 350 M C -0.815 175.269 176.300 -0.360 0.000 1.275 350 M CA -0.708 54.478 55.300 -0.190 0.000 0.811 350 M CB 1.574 34.085 32.600 -0.148 0.000 1.741 350 M HN 0.338 nan 8.290 nan 0.000 0.458 351 A N 0.628 123.058 122.820 -0.650 0.000 2.486 351 A HA 0.841 5.157 4.320 -0.008 0.000 0.300 351 A C -1.578 175.690 177.584 -0.527 0.000 1.048 351 A CA -0.814 50.848 52.037 -0.625 0.000 0.696 351 A CB 1.768 20.213 19.000 -0.924 0.000 1.278 351 A HN 0.865 nan 8.150 nan 0.000 0.405 352 V N 2.138 121.755 119.914 -0.496 0.000 2.459 352 V HA 0.319 4.435 4.120 -0.008 0.000 0.295 352 V C -0.071 175.787 176.094 -0.393 0.000 1.029 352 V CA -0.566 61.363 62.300 -0.618 0.000 0.874 352 V CB 1.637 32.986 31.823 -0.790 0.000 0.985 352 V HN 0.997 nan 8.190 nan 0.000 0.438 353 D N 2.113 122.271 120.400 -0.405 0.000 2.371 353 D HA 0.036 4.671 4.640 -0.008 0.000 0.242 353 D C 1.606 177.721 176.300 -0.308 0.000 1.218 353 D CA -0.071 53.753 54.000 -0.292 0.000 0.945 353 D CB 0.639 41.246 40.800 -0.320 0.000 1.137 353 D HN 0.793 nan 8.370 nan 0.000 0.464 354 H N 0.502 119.527 119.070 -0.074 0.000 2.489 354 H HA -0.116 4.436 4.556 -0.007 0.000 0.295 354 H C 0.260 175.626 175.328 0.063 0.000 1.082 354 H CA 1.345 57.431 56.048 0.063 0.000 1.295 354 H CB 0.062 29.881 29.762 0.095 0.000 1.380 354 H HN 0.348 nan 8.280 nan 0.000 0.548 355 D N -0.900 119.081 120.400 -0.699 0.000 2.363 355 D HA 0.143 4.778 4.640 -0.008 0.000 0.214 355 D C 1.567 177.147 176.300 -1.200 0.000 1.093 355 D CA 0.307 53.941 54.000 -0.610 0.000 0.837 355 D CB -0.144 40.349 40.800 -0.512 0.000 0.948 355 D HN 0.525 nan 8.370 nan 0.000 0.507 356 G N 0.473 108.208 108.800 -1.776 0.000 2.179 356 G HA2 -0.285 3.671 3.960 -0.008 0.000 0.260 356 G HA3 -0.285 3.671 3.960 -0.008 0.000 0.260 356 G C 0.531 174.950 174.900 -0.801 0.000 0.977 356 G CA 0.588 44.416 45.100 -2.120 0.000 0.641 356 G HN 0.781 nan 8.290 nan 0.000 0.533 357 T N -0.855 113.358 114.554 -0.568 0.000 2.849 357 T HA 0.594 4.940 4.350 -0.008 0.000 0.284 357 T C 1.031 175.539 174.700 -0.320 0.000 1.004 357 T CA 0.293 62.237 62.100 -0.259 0.000 1.021 357 T CB 1.863 70.618 68.868 -0.189 0.000 1.013 357 T HN 1.507 nan 8.240 nan 0.000 0.527 358 G N 0.798 109.448 108.800 -0.250 0.000 2.343 358 G HA2 0.384 4.340 3.960 -0.008 0.000 0.254 358 G HA3 0.384 4.340 3.960 -0.008 0.000 0.254 358 G C 0.454 175.294 174.900 -0.101 0.000 1.277 358 G CA -0.597 44.241 45.100 -0.436 0.000 0.909 358 G HN 0.719 nan 8.290 nan 0.000 0.502 359 L N 2.770 123.924 121.223 -0.114 0.000 2.062 359 L HA 0.374 4.710 4.340 -0.008 0.000 0.202 359 L C 0.583 177.548 176.870 0.159 0.000 1.079 359 L CA 1.229 56.048 54.840 -0.034 0.000 0.755 359 L CB -0.411 41.548 42.059 -0.167 0.000 0.913 359 L HN 0.719 nan 8.230 nan 0.000 0.445 360 Y N -3.764 116.609 120.300 0.121 0.000 2.641 360 Y HA 0.605 5.150 4.550 -0.008 0.000 0.333 360 Y C -0.860 174.873 175.900 -0.278 0.000 1.174 360 Y CA -1.188 56.907 58.100 -0.008 0.000 1.057 360 Y CB 0.669 39.100 38.460 -0.047 0.000 1.322 360 Y HN -0.197 nan 8.280 nan 0.000 0.457 361 S N 0.465 115.984 115.700 -0.301 0.000 2.605 361 S HA 0.329 4.795 4.470 -0.008 0.000 0.308 361 S C 0.562 175.109 174.600 -0.088 0.000 1.113 361 S CA 0.041 57.998 58.200 -0.405 0.000 1.049 361 S CB 1.096 63.754 63.200 -0.903 0.000 1.001 361 S HN 1.111 nan 8.310 nan 0.000 0.480 362 T N 1.794 116.360 114.554 0.020 0.000 2.995 362 T HA 0.194 4.540 4.350 -0.008 0.000 0.269 362 T C 1.649 176.311 174.700 -0.064 0.000 1.091 362 T CA 1.145 63.237 62.100 -0.014 0.000 1.128 362 T CB -0.683 68.187 68.868 0.003 0.000 0.891 362 T HN 1.740 nan 8.240 nan 0.000 0.492 363 G N 1.191 109.942 108.800 -0.081 0.000 2.168 363 G HA2 -0.261 3.695 3.960 -0.008 0.000 0.263 363 G HA3 -0.261 3.695 3.960 -0.008 0.000 0.263 363 G C 0.726 175.566 174.900 -0.099 0.000 0.977 363 G CA 0.523 45.574 45.100 -0.082 0.000 0.659 363 G HN 0.575 nan 8.290 nan 0.000 0.533 364 L N 0.368 121.515 121.223 -0.127 0.000 2.418 364 L HA 0.403 4.738 4.340 -0.008 0.000 0.218 364 L C 1.705 178.445 176.870 -0.218 0.000 1.125 364 L CA 0.757 55.430 54.840 -0.278 0.000 0.835 364 L CB -0.530 41.237 42.059 -0.485 0.000 0.953 364 L HN 1.175 nan 8.230 nan 0.000 0.454 365 G N -0.506 108.271 108.800 -0.038 0.000 2.690 365 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.686 365 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.686 365 G C -0.375 174.599 174.900 0.123 0.000 1.277 365 G CA -0.460 44.672 45.100 0.055 0.000 0.799 365 G HN 0.471 nan 8.290 nan 0.000 0.613 366 H N 0.112 119.171 119.070 -0.018 0.000 3.177 366 H HA 0.388 4.939 4.556 -0.007 0.000 0.313 366 H C 1.001 176.263 175.328 -0.111 0.000 0.983 366 H CA 2.666 58.634 56.048 -0.134 0.000 1.358 366 H CB 0.336 30.019 29.762 -0.133 0.000 1.294 366 H HN 1.506 nan 8.280 nan 0.000 0.587 367 G N 2.903 111.127 108.800 -0.959 0.000 2.766 367 G HA2 0.280 4.236 3.960 -0.008 0.000 0.288 367 G HA3 0.280 4.236 3.960 -0.008 0.000 0.288 367 G C -0.619 173.788 174.900 -0.822 0.000 1.408 367 G CA -0.508 44.104 45.100 -0.812 0.000 0.852 367 G HN 0.609 nan 8.290 nan 0.000 0.487 368 D N -0.507 119.664 120.400 -0.383 0.000 2.398 368 D HA 0.500 5.135 4.640 -0.008 0.000 0.210 368 D C 0.691 176.926 176.300 -0.109 0.000 1.094 368 D CA 0.756 54.721 54.000 -0.058 0.000 0.839 368 D CB 1.116 41.986 40.800 0.117 0.000 0.963 368 D HN 0.625 nan 8.370 nan 0.000 0.506 369 A N 0.725 123.382 122.820 -0.273 0.000 2.574 369 A HA 0.792 5.107 4.320 -0.008 0.000 0.297 369 A C -1.161 176.141 177.584 -0.470 0.000 1.062 369 A CA -0.815 51.043 52.037 -0.298 0.000 0.686 369 A CB 1.294 20.197 19.000 -0.162 0.000 1.285 369 A HN 0.086 nan 8.150 nan 0.000 0.403 370 M N 0.631 119.862 119.600 -0.616 0.000 2.578 370 M HA 0.779 5.254 4.480 -0.008 0.000 0.276 370 M C -1.945 173.829 176.300 -0.876 0.000 1.245 370 M CA -0.496 54.431 55.300 -0.622 0.000 0.871 370 M CB 2.183 34.479 32.600 -0.507 0.000 1.722 370 M HN 0.722 nan 8.290 nan 0.000 0.473 371 H N 0.300 119.252 119.070 -0.196 0.000 3.096 371 H HA 0.633 5.184 4.556 -0.008 0.000 0.335 371 H C -1.581 173.555 175.328 -0.320 0.000 0.990 371 H CA -0.632 55.259 56.048 -0.261 0.000 1.393 371 H CB 2.286 31.941 29.762 -0.178 0.000 1.742 371 H HN 0.556 nan 8.280 nan 0.000 0.501 372 V N 3.247 122.997 119.914 -0.274 0.000 2.409 372 V HA 0.874 4.989 4.120 -0.008 0.000 0.291 372 V C 0.479 176.477 176.094 -0.160 0.000 1.020 372 V CA -0.069 62.141 62.300 -0.150 0.000 0.848 372 V CB 1.221 33.011 31.823 -0.054 0.000 0.990 372 V HN 1.010 nan 8.190 nan 0.000 0.430 373 G N 3.026 111.772 108.800 -0.089 0.000 2.427 373 G HA2 0.351 4.307 3.960 -0.008 0.000 0.306 373 G HA3 0.351 4.307 3.960 -0.008 0.000 0.306 373 G C -1.724 173.201 174.900 0.042 0.000 1.280 373 G CA -0.546 44.555 45.100 0.001 0.000 0.837 373 G HN 0.432 nan 8.290 nan 0.000 0.482 374 D N 0.949 121.404 120.400 0.091 0.000 2.517 374 D HA 0.308 4.943 4.640 -0.008 0.000 0.220 374 D C 1.640 178.000 176.300 0.100 0.000 1.158 374 D CA -0.287 53.772 54.000 0.097 0.000 0.992 374 D CB 0.137 41.021 40.800 0.140 0.000 1.058 374 D HN 0.273 nan 8.370 nan 0.000 0.516 375 L N 0.982 122.246 121.223 0.068 0.000 2.270 375 L HA 0.101 4.437 4.340 -0.008 0.000 0.210 375 L C 0.816 177.729 176.870 0.072 0.000 1.104 375 L CA 0.531 55.424 54.840 0.089 0.000 0.804 375 L CB 0.079 42.183 42.059 0.074 0.000 0.937 375 L HN 0.197 nan 8.230 nan 0.000 0.450 376 D N 0.356 120.772 120.400 0.027 0.000 2.408 376 D HA 0.172 4.808 4.640 -0.008 0.000 0.261 376 D C -1.905 174.336 176.300 -0.098 0.000 1.190 376 D CA -2.261 51.738 54.000 -0.003 0.000 0.910 376 D CB 1.408 42.262 40.800 0.089 0.000 1.097 376 D HN -0.140 nan 8.370 nan 0.000 0.522 377 P HA -0.090 nan 4.420 nan 0.000 0.234 377 P C 1.061 178.275 177.300 -0.144 0.000 1.167 377 P CA 0.550 63.500 63.100 -0.251 0.000 0.763 377 P CB 0.126 31.484 31.700 -0.570 0.000 0.835 378 S N -1.382 114.243 115.700 -0.126 0.000 2.527 378 S HA -0.008 4.458 4.470 -0.008 0.000 0.222 378 S C 1.096 175.682 174.600 -0.024 0.000 0.985 378 S CA -0.289 57.871 58.200 -0.066 0.000 0.921 378 S CB -0.415 62.751 63.200 -0.057 0.000 0.772 378 S HN 0.059 nan 8.310 nan 0.000 0.529 379 R N 1.557 122.048 120.500 -0.014 0.000 2.343 379 R HA 0.357 4.693 4.340 -0.008 0.000 0.320 379 R C -1.013 175.292 176.300 0.009 0.000 0.956 379 R CA -0.598 55.506 56.100 0.007 0.000 0.836 379 R CB 0.732 31.046 30.300 0.023 0.000 1.151 379 R HN 0.119 nan 8.270 nan 0.000 0.450 380 K N 2.622 123.030 120.400 0.013 0.000 2.484 380 K HA 0.150 4.466 4.320 -0.008 0.000 0.280 380 K C 0.211 176.825 176.600 0.024 0.000 1.013 380 K CA 1.524 57.822 56.287 0.020 0.000 1.029 380 K CB 0.597 33.108 32.500 0.020 0.000 0.902 380 K HN 0.956 nan 8.250 nan 0.000 0.481 381 G N 1.545 110.365 108.800 0.033 0.000 2.631 381 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.504 381 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.504 381 G C -0.711 174.214 174.900 0.041 0.000 1.306 381 G CA -1.019 44.105 45.100 0.039 0.000 0.897 381 G HN 0.438 nan 8.290 nan 0.000 0.520 382 L N -0.006 121.244 121.223 0.044 0.000 2.416 382 L HA 0.769 5.105 4.340 -0.008 0.000 0.262 382 L C 0.483 177.368 176.870 0.024 0.000 1.093 382 L CA -0.671 54.194 54.840 0.041 0.000 0.801 382 L CB 1.382 43.470 42.059 0.049 0.000 1.191 382 L HN 0.690 nan 8.230 nan 0.000 0.459 383 E N -0.118 120.092 120.200 0.016 0.000 2.336 383 E HA 0.550 4.895 4.350 -0.008 0.000 0.267 383 E C -1.423 175.169 176.600 -0.014 0.000 0.906 383 E CA -0.572 55.828 56.400 -0.001 0.000 0.781 383 E CB 2.611 32.319 29.700 0.012 0.000 1.261 383 E HN 0.141 nan 8.360 nan 0.000 0.436 384 V N 2.286 122.179 119.914 -0.036 0.000 2.409 384 V HA 0.415 4.530 4.120 -0.008 0.000 0.291 384 V C -1.091 174.972 176.094 -0.051 0.000 1.020 384 V CA -0.798 61.469 62.300 -0.056 0.000 0.848 384 V CB 0.782 32.562 31.823 -0.072 0.000 0.990 384 V HN 0.570 nan 8.190 nan 0.000 0.430 385 F N 5.710 125.556 119.950 -0.173 0.000 2.420 385 F HA 0.725 5.248 4.527 -0.007 0.000 0.342 385 F C 0.019 175.696 175.800 -0.206 0.000 1.113 385 F CA -0.158 57.718 58.000 -0.206 0.000 1.059 385 F CB 1.374 40.281 39.000 -0.154 0.000 1.128 385 F HN 0.684 nan 8.300 nan 0.000 0.475 386 Q N 4.966 124.086 119.800 -1.134 0.000 2.565 386 Q HA 0.733 5.069 4.340 -0.008 0.000 0.294 386 Q C -1.895 173.357 176.000 -1.246 0.000 1.005 386 Q CA -1.165 54.005 55.803 -1.055 0.000 0.771 386 Q CB 2.247 30.549 28.738 -0.727 0.000 1.486 386 Q HN 0.599 nan 8.270 nan 0.000 0.422 387 V N -2.213 117.126 119.914 -0.958 0.000 3.093 387 V HA 0.699 4.814 4.120 -0.008 0.000 0.320 387 V C -0.766 174.790 176.094 -0.896 0.000 1.093 387 V CA -0.541 61.304 62.300 -0.758 0.000 1.016 387 V CB 1.806 33.373 31.823 -0.427 0.000 1.096 387 V HN 0.892 nan 8.190 nan 0.000 0.452 388 H N 0.476 119.383 119.070 -0.271 0.000 2.768 388 H HA 0.465 5.016 4.556 -0.008 0.000 0.371 388 H C 0.016 175.249 175.328 -0.158 0.000 1.151 388 H CA -0.181 55.738 56.048 -0.215 0.000 1.165 388 H CB 2.871 32.537 29.762 -0.160 0.000 1.722 388 H HN 0.956 nan 8.280 nan 0.000 0.543 389 E N 0.869 121.083 120.200 0.025 0.000 2.307 389 E HA -0.065 4.280 4.350 -0.008 0.000 0.195 389 E C -0.183 176.464 176.600 0.078 0.000 0.975 389 E CA -0.023 56.417 56.400 0.067 0.000 0.878 389 E CB 0.554 30.379 29.700 0.208 0.000 0.845 389 E HN 0.408 nan 8.360 nan 0.000 0.488 390 D N 0.182 120.631 120.400 0.082 0.000 2.339 390 D HA 0.080 4.716 4.640 -0.008 0.000 0.256 390 D C 0.573 176.878 176.300 0.009 0.000 1.214 390 D CA 0.182 54.215 54.000 0.055 0.000 0.877 390 D CB 1.493 42.326 40.800 0.055 0.000 1.111 390 D HN 0.220 nan 8.370 nan 0.000 0.478 391 A N 3.023 125.849 122.820 0.010 0.000 2.125 391 A HA -0.133 4.182 4.320 -0.008 0.000 0.219 391 A C 1.883 179.467 177.584 0.001 0.000 1.156 391 A CA 1.792 53.824 52.037 -0.008 0.000 0.671 391 A CB -0.458 18.549 19.000 0.013 0.000 0.794 391 A HN 0.653 nan 8.150 nan 0.000 0.459 392 T N -3.439 111.120 114.554 0.008 0.000 3.081 392 T HA 0.164 4.510 4.350 -0.008 0.000 0.250 392 T C 0.795 175.490 174.700 -0.008 0.000 1.100 392 T CA -0.106 62.002 62.100 0.014 0.000 1.038 392 T CB 0.028 68.901 68.868 0.008 0.000 0.962 392 T HN 0.101 nan 8.240 nan 0.000 0.516 393 K N 1.902 122.279 120.400 -0.038 0.000 2.107 393 K HA 0.321 4.637 4.320 -0.008 0.000 0.251 393 K C -1.784 174.743 176.600 -0.122 0.000 1.012 393 K CA -2.360 53.868 56.287 -0.098 0.000 0.920 393 K CB 0.796 33.217 32.500 -0.133 0.000 1.033 393 K HN -0.085 nan 8.250 nan 0.000 0.478 394 P HA -0.086 nan 4.420 nan 0.000 0.218 394 P C -0.538 176.496 177.300 -0.443 0.000 1.149 394 P CA 1.445 64.279 63.100 -0.444 0.000 0.817 394 P CB 0.154 31.334 31.700 -0.867 0.000 0.785 395 Y N -2.661 117.584 120.300 -0.091 0.000 2.442 395 Y HA 0.569 5.115 4.550 -0.007 0.000 0.344 395 Y C 1.547 177.387 175.900 -0.100 0.000 0.976 395 Y CA -1.097 56.948 58.100 -0.093 0.000 1.040 395 Y CB 1.084 39.468 38.460 -0.127 0.000 1.228 395 Y HN -0.276 nan 8.280 nan 0.000 0.451 396 G N 1.371 110.221 108.800 0.083 0.000 2.539 396 G HA2 0.214 4.170 3.960 -0.008 0.000 0.215 396 G HA3 0.214 4.170 3.960 -0.008 0.000 0.215 396 G C -0.263 174.639 174.900 0.004 0.000 1.141 396 G CA 0.486 45.571 45.100 -0.025 0.000 0.806 396 G HN 0.315 nan 8.290 nan 0.000 0.533 397 L N 0.614 121.867 121.223 0.049 0.000 2.401 397 L HA 0.628 4.964 4.340 -0.008 0.000 0.266 397 L C -0.414 176.333 176.870 -0.205 0.000 0.991 397 L CA -0.584 54.191 54.840 -0.108 0.000 0.818 397 L CB 2.619 44.719 42.059 0.069 0.000 1.321 397 L HN 0.095 nan 8.230 nan 0.000 0.413 398 S N 2.611 118.069 115.700 -0.403 0.000 2.541 398 S HA 0.819 5.285 4.470 -0.008 0.000 0.271 398 S C -1.671 172.586 174.600 -0.572 0.000 1.133 398 S CA -0.760 57.132 58.200 -0.512 0.000 0.876 398 S CB 2.040 65.123 63.200 -0.196 0.000 1.105 398 S HN 0.545 nan 8.310 nan 0.000 0.470 399 L N 3.307 124.048 121.223 -0.802 0.000 2.376 399 L HA 0.704 5.040 4.340 -0.008 0.000 0.275 399 L C -0.528 176.072 176.870 -0.451 0.000 0.987 399 L CA -0.353 54.118 54.840 -0.614 0.000 0.828 399 L CB 1.485 42.938 42.059 -1.011 0.000 1.249 399 L HN 1.176 nan 8.230 nan 0.000 0.409 400 R N 2.089 122.439 120.500 -0.251 0.000 2.836 400 R HA 0.461 4.797 4.340 -0.008 0.000 0.269 400 R C -0.875 175.346 176.300 -0.132 0.000 1.010 400 R CA -0.888 55.093 56.100 -0.198 0.000 0.930 400 R CB 1.574 31.748 30.300 -0.209 0.000 1.218 400 R HN 0.497 nan 8.270 nan 0.000 0.473 401 D N 1.040 121.359 120.400 -0.133 0.000 2.434 401 D HA 0.045 4.681 4.640 -0.008 0.000 0.252 401 D C 0.840 177.076 176.300 -0.107 0.000 1.185 401 D CA 0.428 54.369 54.000 -0.099 0.000 0.886 401 D CB 1.653 42.391 40.800 -0.102 0.000 1.148 401 D HN 0.628 nan 8.370 nan 0.000 0.483 402 A N 3.702 126.507 122.820 -0.024 0.000 1.972 402 A HA -0.030 4.285 4.320 -0.008 0.000 0.219 402 A C 1.930 179.600 177.584 0.144 0.000 1.169 402 A CA 1.681 53.748 52.037 0.051 0.000 0.635 402 A CB -0.335 18.696 19.000 0.052 0.000 0.810 402 A HN 0.652 nan 8.150 nan 0.000 0.446 403 G N -1.184 107.666 108.800 0.083 0.000 2.459 403 G HA2 0.021 3.976 3.960 -0.008 0.000 0.213 403 G HA3 0.021 3.976 3.960 -0.008 0.000 0.213 403 G C 1.631 176.607 174.900 0.126 0.000 1.155 403 G CA 1.625 46.806 45.100 0.135 0.000 0.811 403 G HN 0.660 nan 8.290 nan 0.000 0.534 404 T N -3.288 111.229 114.554 -0.062 0.000 3.037 404 T HA 0.365 4.711 4.350 -0.008 0.000 0.252 404 T C 1.995 176.348 174.700 -0.580 0.000 1.073 404 T CA 1.086 63.095 62.100 -0.151 0.000 1.091 404 T CB 0.208 69.009 68.868 -0.111 0.000 0.935 404 T HN 1.310 nan 8.240 nan 0.000 0.488 405 G N 1.515 109.729 108.800 -0.976 0.000 2.179 405 G HA2 -0.289 3.667 3.960 -0.008 0.000 0.260 405 G HA3 -0.289 3.667 3.960 -0.008 0.000 0.260 405 G C -0.127 174.417 174.900 -0.593 0.000 0.977 405 G CA 0.269 44.501 45.100 -1.445 0.000 0.641 405 G HN 0.864 nan 8.290 nan 0.000 0.533 406 E N 0.660 120.644 120.200 -0.361 0.000 2.493 406 E HA 0.229 4.574 4.350 -0.008 0.000 0.255 406 E C 0.681 177.174 176.600 -0.178 0.000 0.999 406 E CA -0.370 55.908 56.400 -0.203 0.000 0.934 406 E CB 0.031 29.655 29.700 -0.127 0.000 0.940 406 E HN 0.432 nan 8.360 nan 0.000 0.473 407 I N 6.738 127.224 120.570 -0.140 0.000 2.436 407 I HA -0.079 4.087 4.170 -0.008 0.000 0.289 407 I C 1.221 177.273 176.117 -0.108 0.000 1.083 407 I CA -0.100 61.112 61.300 -0.146 0.000 1.372 407 I CB 0.538 38.484 38.000 -0.091 0.000 1.408 407 I HN 0.654 nan 8.210 nan 0.000 0.516 408 L N 6.946 128.087 121.223 -0.138 0.000 2.127 408 L HA 0.113 4.449 4.340 -0.008 0.000 0.203 408 L C 0.370 177.311 176.870 0.118 0.000 1.080 408 L CA 0.685 55.522 54.840 -0.005 0.000 0.768 408 L CB -0.091 41.992 42.059 0.039 0.000 0.924 408 L HN 0.679 nan 8.230 nan 0.000 0.444 409 W N -1.462 119.738 121.300 -0.167 0.000 3.059 409 W HA 0.637 5.291 4.660 -0.009 0.000 0.329 409 W C -0.819 175.422 176.519 -0.462 0.000 1.246 409 W CA -0.906 56.292 57.345 -0.246 0.000 1.190 409 W CB 0.527 29.879 29.460 -0.179 0.000 1.423 409 W HN -0.143 nan 8.180 nan 0.000 0.571 410 G N -0.029 108.505 108.800 -0.443 0.000 2.684 410 G HA2 0.630 4.585 3.960 -0.008 0.000 0.290 410 G HA3 0.630 4.585 3.960 -0.008 0.000 0.290 410 G C -2.482 172.265 174.900 -0.256 0.000 1.425 410 G CA -0.807 43.719 45.100 -0.956 0.000 0.822 410 G HN 0.534 nan 8.290 nan 0.000 0.482 411 V N 1.423 121.319 119.914 -0.031 0.000 2.483 411 V HA 0.344 4.460 4.120 -0.008 0.000 0.297 411 V C -0.110 176.205 176.094 0.368 0.000 1.027 411 V CA -0.935 61.500 62.300 0.226 0.000 0.855 411 V CB 1.332 33.244 31.823 0.148 0.000 0.995 411 V HN 0.881 nan 8.190 nan 0.000 0.424 412 H N 3.779 123.041 119.070 0.320 0.000 2.848 412 H HA 0.353 4.905 4.556 -0.008 0.000 0.341 412 H C 0.473 175.907 175.328 0.176 0.000 1.060 412 H CA 0.736 56.906 56.048 0.203 0.000 1.444 412 H CB 1.865 31.700 29.762 0.121 0.000 1.446 412 H HN 0.755 nan 8.280 nan 0.000 0.583 413 A N 2.883 125.376 122.820 -0.545 0.000 2.066 413 A HA 0.234 4.549 4.320 -0.008 0.000 0.198 413 A C 1.629 178.965 177.584 -0.413 0.000 1.405 413 A CA 0.650 52.511 52.037 -0.294 0.000 0.973 413 A CB -0.244 18.624 19.000 -0.220 0.000 1.026 413 A HN 0.995 nan 8.150 nan 0.000 0.474 414 G N -0.832 107.533 108.800 -0.725 0.000 2.203 414 G HA2 -0.119 3.836 3.960 -0.008 0.000 0.263 414 G HA3 -0.119 3.836 3.960 -0.008 0.000 0.263 414 G C 0.284 175.144 174.900 -0.067 0.000 1.012 414 G CA 1.327 46.279 45.100 -0.247 0.000 0.749 414 G HN 1.484 nan 8.290 nan 0.000 0.512 415 T N -1.374 113.125 114.554 -0.092 0.000 2.786 415 T HA 0.425 4.770 4.350 -0.008 0.000 0.316 415 T C -1.513 173.142 174.700 -0.076 0.000 1.503 415 T CA 0.277 62.362 62.100 -0.025 0.000 1.019 415 T CB 1.569 70.471 68.868 0.058 0.000 1.415 415 T HN 0.235 nan 8.240 nan 0.000 0.496 416 D N 1.761 122.143 120.400 -0.029 0.000 2.434 416 D HA 0.225 4.860 4.640 -0.008 0.000 0.252 416 D C -0.284 175.934 176.300 -0.136 0.000 1.185 416 D CA 0.240 54.215 54.000 -0.041 0.000 0.886 416 D CB 0.448 41.265 40.800 0.028 0.000 1.148 416 D HN 0.252 nan 8.370 nan 0.000 0.483 417 V N 5.065 124.835 119.914 -0.240 0.000 2.304 417 V HA 0.376 4.492 4.120 -0.008 0.000 0.269 417 V C 1.502 177.502 176.094 -0.157 0.000 1.036 417 V CA -0.182 61.897 62.300 -0.368 0.000 0.840 417 V CB 1.100 32.595 31.823 -0.547 0.000 1.036 417 V HN 0.760 nan 8.190 nan 0.000 0.466 418 G N 5.035 113.809 108.800 -0.045 0.000 2.623 418 G HA2 0.061 4.016 3.960 -0.008 0.000 0.214 418 G HA3 0.061 4.016 3.960 -0.008 0.000 0.214 418 G C 0.716 175.608 174.900 -0.013 0.000 1.138 418 G CA 0.038 45.133 45.100 -0.009 0.000 0.794 418 G HN 0.448 nan 8.290 nan 0.000 0.535 419 R N -0.718 119.791 120.500 0.015 0.000 2.725 419 R HA 0.665 5.000 4.340 -0.008 0.000 0.277 419 R C -0.703 175.614 176.300 0.028 0.000 0.987 419 R CA -0.392 55.723 56.100 0.025 0.000 0.901 419 R CB 1.724 32.068 30.300 0.073 0.000 1.207 419 R HN 0.151 nan 8.270 nan 0.000 0.463 420 G N 0.684 109.488 108.800 0.006 0.000 2.720 420 G HA2 0.611 4.567 3.960 -0.008 0.000 0.295 420 G HA3 0.611 4.567 3.960 -0.008 0.000 0.295 420 G C -1.760 173.122 174.900 -0.030 0.000 1.437 420 G CA -0.402 44.713 45.100 0.025 0.000 0.886 420 G HN 0.346 nan 8.290 nan 0.000 0.509 421 M N 0.904 120.226 119.600 -0.463 0.000 2.484 421 M HA 0.844 5.319 4.480 -0.008 0.000 0.289 421 M C -1.244 174.405 176.300 -1.086 0.000 1.206 421 M CA -0.898 53.805 55.300 -0.996 0.000 0.892 421 M CB 2.266 33.983 32.600 -1.472 0.000 1.712 421 M HN 1.333 nan 8.290 nan 0.000 0.462 422 A N 2.990 125.254 122.820 -0.928 0.000 2.332 422 A HA 1.019 5.334 4.320 -0.008 0.000 0.300 422 A C -1.350 176.075 177.584 -0.265 0.000 1.153 422 A CA 0.050 51.775 52.037 -0.520 0.000 0.764 422 A CB 0.719 19.566 19.000 -0.255 0.000 1.174 422 A HN 1.638 nan 8.150 nan 0.000 0.467 423 A N 1.623 124.413 122.820 -0.050 0.000 2.594 423 A HA 0.581 4.897 4.320 -0.008 0.000 0.296 423 A C -1.054 176.685 177.584 0.259 0.000 1.061 423 A CA -0.656 51.444 52.037 0.104 0.000 0.689 423 A CB 0.572 19.600 19.000 0.046 0.000 1.280 423 A HN 1.359 nan 8.150 nan 0.000 0.406 424 H N 2.222 121.425 119.070 0.221 0.000 3.205 424 H HA 0.441 4.994 4.556 -0.005 0.000 0.262 424 H C 0.744 176.217 175.328 0.240 0.000 1.333 424 H CA 0.588 56.805 56.048 0.281 0.000 1.499 424 H CB -0.093 29.880 29.762 0.352 0.000 1.609 424 H HN 0.568 nan 8.280 nan 0.000 0.498 425 I N -0.130 120.426 120.570 -0.024 0.000 4.057 425 I HA 0.316 4.481 4.170 -0.008 0.000 0.334 425 I C -0.145 176.003 176.117 0.051 0.000 1.308 425 I CA -0.109 61.195 61.300 0.007 0.000 1.125 425 I CB 0.639 38.607 38.000 -0.053 0.000 1.034 425 I HN 0.289 nan 8.210 nan 0.000 0.401 426 D N 2.332 122.679 120.400 -0.088 0.000 2.505 426 D HA 0.328 4.964 4.640 -0.008 0.000 0.250 426 D C -2.076 174.187 176.300 -0.061 0.000 1.164 426 D CA -2.182 51.843 54.000 0.043 0.000 0.870 426 D CB 2.380 43.278 40.800 0.164 0.000 1.160 426 D HN -0.139 nan 8.370 nan 0.000 0.549 427 P HA -0.042 nan 4.420 nan 0.000 0.225 427 P C 1.014 178.446 177.300 0.220 0.000 1.148 427 P CA 0.656 63.847 63.100 0.152 0.000 0.779 427 P CB 0.403 32.192 31.700 0.148 0.000 0.780 428 S N -2.390 113.416 115.700 0.176 0.000 2.461 428 S HA -0.073 4.392 4.470 -0.008 0.000 0.228 428 S C 0.498 175.238 174.600 0.232 0.000 1.005 428 S CA 0.350 58.653 58.200 0.173 0.000 0.942 428 S CB -0.608 62.672 63.200 0.134 0.000 0.776 428 S HN 0.177 nan 8.310 nan 0.000 0.514 429 Y N 2.747 123.143 120.300 0.161 0.000 2.334 429 Y HA 0.422 4.970 4.550 -0.004 0.000 0.336 429 Y C -0.070 175.994 175.900 0.275 0.000 0.960 429 Y CA -1.431 56.768 58.100 0.164 0.000 1.164 429 Y CB 0.613 39.146 38.460 0.122 0.000 1.155 429 Y HN -0.187 nan 8.280 nan 0.000 0.478 430 K N 5.642 125.753 120.400 -0.483 0.000 2.278 430 K HA 0.501 4.817 4.320 -0.008 0.000 0.289 430 K C 0.078 176.172 176.600 -0.843 0.000 1.080 430 K CA 0.897 56.920 56.287 -0.441 0.000 0.934 430 K CB -0.588 31.707 32.500 -0.342 0.000 1.093 430 K HN 1.054 nan 8.250 nan 0.000 0.459 431 G N 1.764 110.310 108.800 -0.423 0.000 2.331 431 G HA2 -0.147 3.809 3.960 -0.008 0.000 0.479 431 G HA3 -0.147 3.809 3.960 -0.008 0.000 0.479 431 G C -1.268 173.901 174.900 0.448 0.000 1.262 431 G CA -0.949 44.024 45.100 -0.211 0.000 1.029 431 G HN 0.444 nan 8.290 nan 0.000 0.487 432 S N 0.014 115.970 115.700 0.427 0.000 2.537 432 S HA 0.637 5.102 4.470 -0.008 0.000 0.275 432 S C 0.732 175.535 174.600 0.338 0.000 1.272 432 S CA -0.559 57.872 58.200 0.385 0.000 1.050 432 S CB 0.869 64.194 63.200 0.208 0.000 0.961 432 S HN 0.593 nan 8.310 nan 0.000 0.496 433 L N 3.003 124.377 121.223 0.252 0.000 2.418 433 L HA 0.569 4.905 4.340 -0.008 0.000 0.265 433 L C 0.044 176.999 176.870 0.141 0.000 1.143 433 L CA -0.682 54.234 54.840 0.128 0.000 0.809 433 L CB 0.619 42.708 42.059 0.050 0.000 1.124 433 L HN 0.446 nan 8.230 nan 0.000 0.456 434 V N -0.488 119.465 119.914 0.065 0.000 2.876 434 V HA 0.788 4.904 4.120 -0.008 0.000 0.312 434 V C -1.309 174.861 176.094 0.127 0.000 1.085 434 V CA -0.594 61.486 62.300 -0.365 0.000 0.945 434 V CB 1.649 32.760 31.823 -1.187 0.000 1.017 434 V HN 0.957 nan 8.190 nan 0.000 0.428 435 W N 1.647 122.833 121.300 -0.190 0.000 3.066 435 W HA 0.926 5.581 4.660 -0.009 0.000 0.330 435 W C -0.515 176.210 176.519 0.344 0.000 1.253 435 W CA -0.593 56.843 57.345 0.150 0.000 1.187 435 W CB 1.186 30.646 29.460 -0.000 0.000 1.434 435 W HN 1.000 nan 8.180 nan 0.000 0.572 436 G N 1.730 110.875 108.800 0.576 0.000 2.617 436 G HA2 0.779 4.735 3.960 -0.008 0.000 0.306 436 G HA3 0.779 4.735 3.960 -0.008 0.000 0.306 436 G C -1.446 173.793 174.900 0.566 0.000 1.360 436 G CA -1.045 44.323 45.100 0.447 0.000 0.983 436 G HN 1.219 nan 8.290 nan 0.000 0.496 437 I N -1.675 119.175 120.570 0.466 0.000 3.195 437 I HA 0.589 4.754 4.170 -0.008 0.000 0.313 437 I C -1.393 174.954 176.117 0.382 0.000 1.237 437 I CA -1.299 60.263 61.300 0.437 0.000 0.963 437 I CB 2.365 40.550 38.000 0.308 0.000 1.278 437 I HN 0.182 nan 8.210 nan 0.000 0.460 438 D N 3.795 124.393 120.400 0.330 0.000 2.362 438 D HA 0.333 4.968 4.640 -0.008 0.000 0.242 438 D C -2.210 174.176 176.300 0.144 0.000 1.132 438 D CA -0.761 53.382 54.000 0.238 0.000 0.907 438 D CB 0.693 41.602 40.800 0.183 0.000 1.195 438 D HN 0.414 nan 8.370 nan 0.000 0.429 439 P HA 0.242 nan 4.420 nan 0.000 0.275 439 P C -2.631 174.692 177.300 0.039 0.000 1.266 439 P CA -1.167 61.957 63.100 0.040 0.000 0.793 439 P CB -0.512 31.177 31.700 -0.017 0.000 1.074 440 P HA 0.107 nan 4.420 nan 0.000 0.269 440 P C 0.771 178.099 177.300 0.046 0.000 1.215 440 P CA 0.934 64.057 63.100 0.038 0.000 0.780 440 P CB -0.215 31.481 31.700 -0.006 0.000 0.898 441 G N 0.072 108.942 108.800 0.118 0.000 2.176 441 G HA2 -0.274 3.682 3.960 -0.008 0.000 0.252 441 G HA3 -0.274 3.682 3.960 -0.008 0.000 0.252 441 G C 0.320 175.269 174.900 0.081 0.000 1.024 441 G CA 0.524 45.699 45.100 0.125 0.000 0.755 441 G HN 0.652 nan 8.290 nan 0.000 0.507 442 N N -1.242 117.501 118.700 0.072 0.000 3.464 442 N HA 0.460 5.196 4.740 -0.008 0.000 0.335 442 N C 0.665 176.215 175.510 0.066 0.000 1.489 442 N CA -0.041 53.050 53.050 0.069 0.000 0.652 442 N CB 0.554 39.086 38.487 0.075 0.000 2.334 442 N HN -0.131 nan 8.380 nan 0.000 0.560 443 D N -0.623 119.820 120.400 0.071 0.000 2.339 443 D HA 0.201 4.837 4.640 -0.008 0.000 0.217 443 D C 0.262 176.586 176.300 0.040 0.000 1.050 443 D CA 0.621 54.655 54.000 0.056 0.000 0.856 443 D CB -0.081 40.757 40.800 0.063 0.000 0.922 443 D HN 0.751 nan 8.370 nan 0.000 0.518 444 G N 1.582 110.411 108.800 0.049 0.000 2.179 444 G HA2 -0.341 3.615 3.960 -0.008 0.000 0.257 444 G HA3 -0.341 3.615 3.960 -0.008 0.000 0.257 444 G C 0.264 175.164 174.900 -0.001 0.000 1.010 444 G CA 0.648 45.769 45.100 0.035 0.000 0.736 444 G HN 0.269 nan 8.290 nan 0.000 0.513 445 M N 1.204 120.787 119.600 -0.029 0.000 2.250 445 M HA 0.652 5.127 4.480 -0.008 0.000 0.344 445 M C 0.646 176.784 176.300 -0.271 0.000 1.150 445 M CA -0.169 55.018 55.300 -0.188 0.000 1.147 445 M CB 1.453 33.872 32.600 -0.301 0.000 1.498 445 M HN 0.491 nan 8.290 nan 0.000 0.461 446 S N 2.869 118.373 115.700 -0.327 0.000 2.509 446 S HA 0.483 4.948 4.470 -0.008 0.000 0.297 446 S C -0.657 173.693 174.600 -0.417 0.000 1.118 446 S CA -0.527 57.541 58.200 -0.220 0.000 1.074 446 S CB 0.467 63.623 63.200 -0.074 0.000 1.038 446 S HN 0.687 nan 8.310 nan 0.000 0.498 447 Y N 2.903 123.312 120.300 0.182 0.000 2.584 447 Y HA 0.474 5.019 4.550 -0.008 0.000 0.254 447 Y C 1.243 177.344 175.900 0.335 0.000 1.177 447 Y CA 0.226 58.467 58.100 0.235 0.000 1.216 447 Y CB 0.429 39.032 38.460 0.238 0.000 1.172 447 Y HN 1.076 nan 8.280 nan 0.000 0.529 448 G N 0.883 109.841 108.800 0.263 0.000 2.587 448 G HA2 0.001 3.956 3.960 -0.008 0.000 0.686 448 G HA3 0.001 3.956 3.960 -0.008 0.000 0.686 448 G C -2.026 172.834 174.900 -0.066 0.000 1.236 448 G CA -1.073 44.019 45.100 -0.013 0.000 0.820 448 G HN 0.083 nan 8.290 nan 0.000 0.645 449 L N 0.761 121.706 121.223 -0.463 0.000 2.333 449 L HA 0.954 5.289 4.340 -0.008 0.000 0.280 449 L C -0.960 175.550 176.870 -0.601 0.000 1.004 449 L CA -1.080 53.567 54.840 -0.321 0.000 0.820 449 L CB 0.945 42.786 42.059 -0.363 0.000 1.247 449 L HN 0.541 nan 8.230 nan 0.000 0.416 450 F N 1.206 121.144 119.950 -0.020 0.000 2.588 450 F HA 0.648 5.170 4.527 -0.008 0.000 0.314 450 F C 0.620 176.294 175.800 -0.209 0.000 1.069 450 F CA -0.587 57.331 58.000 -0.135 0.000 0.931 450 F CB 1.978 40.901 39.000 -0.128 0.000 1.260 450 F HN 0.581 nan 8.300 nan 0.000 0.465 451 T N -2.285 112.146 114.554 -0.205 0.000 2.813 451 T HA 0.174 4.519 4.350 -0.008 0.000 0.297 451 T C 1.155 175.758 174.700 -0.162 0.000 1.036 451 T CA -0.029 61.752 62.100 -0.533 0.000 1.044 451 T CB 1.091 69.326 68.868 -1.055 0.000 0.993 451 T HN 0.722 nan 8.240 nan 0.000 0.535 452 S N 0.016 115.709 115.700 -0.011 0.000 2.507 452 S HA -0.041 4.425 4.470 -0.008 0.000 0.235 452 S C 1.417 176.271 174.600 0.423 0.000 0.988 452 S CA 0.253 58.644 58.200 0.317 0.000 0.944 452 S CB -0.491 62.895 63.200 0.310 0.000 0.762 452 S HN 0.779 nan 8.310 nan 0.000 0.526 453 K N 0.589 121.082 120.400 0.154 0.000 2.426 453 K HA 0.257 4.573 4.320 -0.008 0.000 0.193 453 K C 1.261 177.586 176.600 -0.459 0.000 1.028 453 K CA 0.420 56.730 56.287 0.039 0.000 1.047 453 K CB -0.010 32.528 32.500 0.063 0.000 0.821 453 K HN 0.544 nan 8.250 nan 0.000 0.513 454 G N 2.247 110.494 108.800 -0.921 0.000 2.163 454 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.213 454 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.213 454 G C -0.249 174.212 174.900 -0.732 0.000 0.991 454 G CA -0.128 43.890 45.100 -1.804 0.000 0.653 454 G HN 0.402 nan 8.290 nan 0.000 0.518 455 E N 0.993 120.956 120.200 -0.394 0.000 2.299 455 E HA 0.334 4.680 4.350 -0.008 0.000 0.272 455 E C 0.379 176.910 176.600 -0.115 0.000 1.043 455 E CA -0.436 55.844 56.400 -0.200 0.000 0.895 455 E CB 0.285 29.882 29.700 -0.172 0.000 1.011 455 E HN 0.299 nan 8.360 nan 0.000 0.432 456 K N 5.255 125.618 120.400 -0.063 0.000 2.349 456 K HA 0.096 4.411 4.320 -0.008 0.000 0.289 456 K C 0.721 177.171 176.600 -0.250 0.000 1.064 456 K CA -0.173 55.968 56.287 -0.242 0.000 0.947 456 K CB 0.508 32.900 32.500 -0.180 0.000 1.007 456 K HN 0.635 nan 8.250 nan 0.000 0.478 457 I N 1.881 122.265 120.570 -0.311 0.000 2.339 457 I HA -0.129 4.037 4.170 -0.008 0.000 0.245 457 I C 0.385 176.396 176.117 -0.176 0.000 1.096 457 I CA 0.483 61.666 61.300 -0.196 0.000 1.408 457 I CB 0.202 38.106 38.000 -0.159 0.000 1.092 457 I HN 0.631 nan 8.210 nan 0.000 0.423 458 S N -1.474 114.077 115.700 -0.249 0.000 2.547 458 S HA 0.267 4.732 4.470 -0.008 0.000 0.270 458 S C -0.268 174.198 174.600 -0.223 0.000 1.150 458 S CA -0.862 57.231 58.200 -0.178 0.000 0.850 458 S CB 1.760 64.906 63.200 -0.090 0.000 1.118 458 S HN -0.052 nan 8.310 nan 0.000 0.461 459 D N 0.748 121.065 120.400 -0.139 0.000 2.144 459 D HA 0.010 4.645 4.640 -0.008 0.000 0.199 459 D C 0.404 176.651 176.300 -0.088 0.000 0.984 459 D CA 1.370 55.308 54.000 -0.103 0.000 0.834 459 D CB 0.013 40.779 40.800 -0.055 0.000 0.955 459 D HN 0.528 nan 8.370 nan 0.000 0.465 460 K N 0.610 120.964 120.400 -0.077 0.000 2.267 460 K HA 0.469 4.784 4.320 -0.008 0.000 0.282 460 K C -0.729 175.820 176.600 -0.085 0.000 1.078 460 K CA -0.332 55.922 56.287 -0.055 0.000 0.903 460 K CB 1.086 33.572 32.500 -0.024 0.000 1.111 460 K HN -0.101 nan 8.250 nan 0.000 0.475 461 A N 5.396 128.151 122.820 -0.108 0.000 2.271 461 A HA 0.525 4.841 4.320 -0.008 0.000 0.288 461 A C -2.317 175.056 177.584 -0.352 0.000 1.094 461 A CA -1.635 50.237 52.037 -0.275 0.000 0.828 461 A CB -0.085 18.868 19.000 -0.077 0.000 1.091 461 A HN 0.620 nan 8.150 nan 0.000 0.493 462 P HA 0.020 nan 4.420 nan 0.000 0.264 462 P C 0.551 177.767 177.300 -0.139 0.000 1.183 462 P CA 0.502 63.261 63.100 -0.569 0.000 0.763 462 P CB 0.565 31.558 31.700 -1.178 0.000 0.807 463 S N 0.105 115.825 115.700 0.034 0.000 2.786 463 S HA 0.089 4.555 4.470 -0.008 0.000 0.223 463 S C 0.629 175.325 174.600 0.160 0.000 0.956 463 S CA -0.145 58.116 58.200 0.102 0.000 0.961 463 S CB -0.513 62.736 63.200 0.082 0.000 0.784 463 S HN 0.378 nan 8.310 nan 0.000 0.519 464 S N 0.708 116.540 115.700 0.220 0.000 2.605 464 S HA 0.727 5.192 4.470 -0.008 0.000 0.308 464 S C -0.737 174.118 174.600 0.424 0.000 1.113 464 S CA -0.353 58.007 58.200 0.266 0.000 1.049 464 S CB 1.327 64.661 63.200 0.224 0.000 1.001 464 S HN 0.675 nan 8.310 nan 0.000 0.480 465 A N 4.937 127.929 122.820 0.287 0.000 3.156 465 A HA 0.550 4.865 4.320 -0.008 0.000 0.311 465 A C -0.080 177.573 177.584 0.116 0.000 1.129 465 A CA -0.563 51.574 52.037 0.167 0.000 0.809 465 A CB 0.057 19.126 19.000 0.114 0.000 1.257 465 A HN 0.734 nan 8.150 nan 0.000 0.491 466 N N 0.232 119.021 118.700 0.148 0.000 3.234 466 N HA 0.421 5.156 4.740 -0.008 0.000 0.237 466 N C -0.944 174.808 175.510 0.403 0.000 1.372 466 N CA 0.375 53.537 53.050 0.186 0.000 1.273 466 N CB 0.327 38.870 38.487 0.092 0.000 0.973 466 N HN 0.268 nan 8.380 nan 0.000 0.898 467 F N 1.120 121.078 119.950 0.015 0.000 2.507 467 F HA 0.823 5.346 4.527 -0.007 0.000 0.327 467 F C 0.254 176.020 175.800 -0.056 0.000 1.068 467 F CA -1.455 56.532 58.000 -0.022 0.000 0.965 467 F CB 1.596 40.572 39.000 -0.040 0.000 1.192 467 F HN 0.257 nan 8.300 nan 0.000 0.476 468 A N 3.192 125.983 122.820 -0.048 0.000 2.350 468 A HA 0.820 5.136 4.320 -0.008 0.000 0.324 468 A C -1.374 176.052 177.584 -0.262 0.000 1.118 468 A CA -0.666 51.280 52.037 -0.151 0.000 0.783 468 A CB 1.321 20.161 19.000 -0.267 0.000 1.236 468 A HN 0.763 nan 8.150 nan 0.000 0.457 469 I N 1.088 121.533 120.570 -0.208 0.000 2.607 469 I HA 0.437 4.603 4.170 -0.008 0.000 0.290 469 I C -1.320 174.742 176.117 -0.091 0.000 1.129 469 I CA -0.825 60.395 61.300 -0.134 0.000 1.042 469 I CB 1.199 39.227 38.000 0.047 0.000 1.242 469 I HN 0.730 nan 8.210 nan 0.000 0.421 470 W N 8.083 129.484 121.300 0.170 0.000 2.481 470 W HA 0.055 4.714 4.660 -0.002 0.000 0.320 470 W C 0.320 176.925 176.519 0.144 0.000 1.209 470 W CA -0.237 57.210 57.345 0.171 0.000 1.400 470 W CB 0.652 30.253 29.460 0.234 0.000 1.361 470 W HN 0.733 nan 8.180 nan 0.000 0.456 471 W N 3.140 124.493 121.300 0.089 0.000 3.412 471 W HA -0.098 4.558 4.660 -0.007 0.000 0.236 471 W C 0.385 176.850 176.519 -0.090 0.000 1.030 471 W CA 0.572 57.904 57.345 -0.022 0.000 1.850 471 W CB 0.309 29.762 29.460 -0.011 0.000 0.979 471 W HN 0.216 nan 8.180 nan 0.000 0.716 472 D N -0.651 119.677 120.400 -0.121 0.000 2.496 472 D HA 0.262 4.897 4.640 -0.008 0.000 0.283 472 D C 1.426 177.610 176.300 -0.193 0.000 1.214 472 D CA 0.287 54.039 54.000 -0.413 0.000 1.089 472 D CB -0.418 40.049 40.800 -0.554 0.000 1.141 472 D HN -0.010 nan 8.370 nan 0.000 0.580 473 G N -1.587 107.150 108.800 -0.105 0.000 2.777 473 G HA2 0.064 4.019 3.960 -0.008 0.000 0.211 473 G HA3 0.064 4.019 3.960 -0.008 0.000 0.211 473 G C 0.153 175.218 174.900 0.274 0.000 1.149 473 G CA 0.531 45.664 45.100 0.056 0.000 0.785 473 G HN 0.706 nan 8.290 nan 0.000 0.536 474 D N -0.400 120.148 120.400 0.247 0.000 2.432 474 D HA 0.233 4.868 4.640 -0.008 0.000 0.258 474 D C 1.414 177.935 176.300 0.369 0.000 1.146 474 D CA -0.917 53.278 54.000 0.324 0.000 1.015 474 D CB 0.808 41.743 40.800 0.225 0.000 1.107 474 D HN -0.016 nan 8.370 nan 0.000 0.529 475 L N -0.130 121.233 121.223 0.233 0.000 2.395 475 L HA 0.078 4.413 4.340 -0.008 0.000 0.218 475 L C 0.810 177.914 176.870 0.391 0.000 1.130 475 L CA 0.096 55.031 54.840 0.159 0.000 0.826 475 L CB -0.120 41.886 42.059 -0.087 0.000 0.941 475 L HN 0.188 nan 8.230 nan 0.000 0.451 476 V N 0.797 120.951 119.914 0.400 0.000 2.872 476 V HA -0.040 4.075 4.120 -0.008 0.000 0.307 476 V C 0.753 177.102 176.094 0.425 0.000 1.072 476 V CA 0.091 62.623 62.300 0.387 0.000 1.148 476 V CB 1.014 32.955 31.823 0.197 0.000 0.954 476 V HN 0.272 nan 8.190 nan 0.000 0.490 477 R N 2.166 122.853 120.500 0.311 0.000 2.349 477 R HA 0.401 4.737 4.340 -0.008 0.000 0.299 477 R C -0.400 175.946 176.300 0.076 0.000 1.027 477 R CA -0.620 55.517 56.100 0.062 0.000 0.958 477 R CB 0.960 31.083 30.300 -0.295 0.000 1.047 477 R HN 0.742 nan 8.270 nan 0.000 0.468 478 E N 2.044 122.287 120.200 0.072 0.000 2.322 478 E HA 0.360 4.706 4.350 -0.008 0.000 0.257 478 E C -0.768 175.877 176.600 0.076 0.000 1.155 478 E CA -0.343 56.126 56.400 0.116 0.000 0.936 478 E CB 0.775 30.580 29.700 0.174 0.000 1.130 478 E HN 0.365 nan 8.360 nan 0.000 0.465 479 L N 1.315 122.606 121.223 0.114 0.000 2.362 479 L HA 0.488 4.823 4.340 -0.008 0.000 0.275 479 L C -0.941 176.005 176.870 0.126 0.000 0.998 479 L CA -0.733 54.185 54.840 0.131 0.000 0.820 479 L CB 1.229 43.401 42.059 0.189 0.000 1.270 479 L HN 0.254 nan 8.230 nan 0.000 0.415 480 L N 2.826 124.136 121.223 0.145 0.000 2.322 480 L HA 0.643 4.979 4.340 -0.008 0.000 0.281 480 L C -1.051 175.908 176.870 0.147 0.000 1.014 480 L CA 0.224 55.158 54.840 0.157 0.000 0.815 480 L CB 1.600 43.767 42.059 0.180 0.000 1.247 480 L HN 0.669 nan 8.230 nan 0.000 0.421 481 D N 0.923 121.405 120.400 0.136 0.000 3.831 481 D HA 0.439 5.075 4.640 -0.008 0.000 0.327 481 D C -1.671 174.730 176.300 0.168 0.000 1.505 481 D CA 0.064 54.141 54.000 0.129 0.000 0.976 481 D CB 1.001 41.907 40.800 0.177 0.000 1.421 481 D HN 0.669 nan 8.370 nan 0.000 0.624 482 H N -1.179 117.894 119.070 0.004 0.000 3.014 482 H HA 0.479 5.030 4.556 -0.008 0.000 0.337 482 H C -1.703 173.638 175.328 0.021 0.000 1.320 482 H CA -0.827 55.206 56.048 -0.026 0.000 1.128 482 H CB 0.411 30.166 29.762 -0.012 0.000 1.862 482 H HN 0.130 nan 8.280 nan 0.000 0.536 483 D N 1.368 121.716 120.400 -0.086 0.000 2.412 483 D HA 0.054 4.690 4.640 -0.008 0.000 0.224 483 D C -0.541 175.630 176.300 -0.215 0.000 1.093 483 D CA -0.082 53.827 54.000 -0.152 0.000 0.850 483 D CB 0.983 41.723 40.800 -0.101 0.000 1.046 483 D HN 0.408 nan 8.370 nan 0.000 0.507 484 W N 3.935 124.920 121.300 -0.524 0.000 2.338 484 W HA 0.093 4.749 4.660 -0.008 0.000 0.307 484 W C -0.044 176.354 176.519 -0.202 0.000 1.167 484 W CA -0.625 56.466 57.345 -0.423 0.000 1.208 484 W CB 1.187 30.367 29.460 -0.465 0.000 1.228 484 W HN 0.314 nan 8.180 nan 0.000 0.499 485 D N 2.777 122.704 120.400 -0.789 0.000 2.402 485 D HA 0.188 4.824 4.640 -0.008 0.000 0.216 485 D C 1.379 177.228 176.300 -0.751 0.000 1.128 485 D CA 0.327 53.965 54.000 -0.603 0.000 0.833 485 D CB 0.232 40.795 40.800 -0.394 0.000 0.971 485 D HN 0.711 nan 8.370 nan 0.000 0.503 486 G N -0.830 107.122 108.800 -1.414 0.000 2.234 486 G HA2 -0.312 3.643 3.960 -0.008 0.000 0.235 486 G HA3 -0.312 3.643 3.960 -0.008 0.000 0.235 486 G C 1.084 175.573 174.900 -0.685 0.000 0.997 486 G CA 0.582 45.247 45.100 -0.725 0.000 0.623 486 G HN 0.418 nan 8.290 nan 0.000 0.514 487 T N -0.112 113.843 114.554 -0.999 0.000 3.232 487 T HA 0.481 4.827 4.350 -0.008 0.000 0.259 487 T C 0.859 175.215 174.700 -0.572 0.000 0.987 487 T CA 1.098 62.877 62.100 -0.535 0.000 1.096 487 T CB 0.441 69.138 68.868 -0.284 0.000 1.131 487 T HN 1.052 nan 8.240 nan 0.000 0.445 488 I N -0.792 119.377 120.570 -0.669 0.000 2.892 488 I HA 0.896 5.061 4.170 -0.008 0.000 0.306 488 I C -0.571 175.435 176.117 -0.185 0.000 1.078 488 I CA -1.479 59.670 61.300 -0.251 0.000 1.032 488 I CB 2.233 40.166 38.000 -0.112 0.000 1.229 488 I HN 0.142 nan 8.210 nan 0.000 0.435 489 G N 2.501 111.446 108.800 0.242 0.000 2.461 489 G HA2 0.590 4.545 3.960 -0.008 0.000 0.323 489 G HA3 0.590 4.545 3.960 -0.008 0.000 0.323 489 G C -0.876 174.084 174.900 0.101 0.000 1.229 489 G CA -0.785 44.506 45.100 0.317 0.000 0.941 489 G HN 0.455 nan 8.290 nan 0.000 0.477 490 R N 2.572 123.058 120.500 -0.024 0.000 2.215 490 R HA 0.333 4.669 4.340 -0.008 0.000 0.336 490 R C -2.594 173.584 176.300 -0.203 0.000 0.996 490 R CA -2.195 53.818 56.100 -0.145 0.000 0.847 490 R CB 1.428 31.630 30.300 -0.163 0.000 1.127 490 R HN 0.326 nan 8.270 nan 0.000 0.465 491 P HA 0.049 nan 4.420 nan 0.000 0.269 491 P C -0.510 176.455 177.300 -0.558 0.000 1.209 491 P CA 0.052 62.755 63.100 -0.661 0.000 0.776 491 P CB 0.536 31.110 31.700 -1.877 0.000 0.876 492 K N 1.106 121.326 120.400 -0.300 0.000 2.551 492 K HA 0.649 4.964 4.320 -0.008 0.000 0.269 492 K C -1.440 175.154 176.600 -0.009 0.000 0.949 492 K CA -0.878 55.300 56.287 -0.183 0.000 0.849 492 K CB 1.430 33.867 32.500 -0.104 0.000 1.411 492 K HN 0.190 nan 8.250 nan 0.000 0.432 493 I N 1.581 122.156 120.570 0.009 0.000 2.404 493 I HA 0.333 4.498 4.170 -0.008 0.000 0.293 493 I C -0.518 175.633 176.117 0.058 0.000 0.992 493 I CA -0.705 60.611 61.300 0.025 0.000 1.149 493 I CB 1.987 39.904 38.000 -0.140 0.000 1.315 493 I HN 0.637 nan 8.210 nan 0.000 0.446 494 E N 4.921 125.172 120.200 0.086 0.000 2.299 494 E HA 0.517 4.863 4.350 -0.008 0.000 0.265 494 E C -1.094 175.586 176.600 0.134 0.000 0.911 494 E CA -1.132 55.331 56.400 0.106 0.000 0.789 494 E CB 3.103 32.870 29.700 0.111 0.000 1.246 494 E HN 0.349 nan 8.360 nan 0.000 0.427 495 K N 1.529 122.010 120.400 0.135 0.000 2.324 495 K HA 0.194 4.510 4.320 -0.008 0.000 0.253 495 K C -1.312 175.398 176.600 0.184 0.000 0.932 495 K CA -0.736 55.643 56.287 0.154 0.000 0.799 495 K CB 1.453 34.023 32.500 0.116 0.000 1.154 495 K HN 0.546 nan 8.250 nan 0.000 0.425 496 W N 5.330 126.620 121.300 -0.016 0.000 2.304 496 W HA 0.073 4.728 4.660 -0.009 0.000 0.313 496 W C -0.536 175.952 176.519 -0.052 0.000 1.323 496 W CA -0.003 57.303 57.345 -0.064 0.000 1.223 496 W CB 0.901 30.294 29.460 -0.112 0.000 1.237 496 W HN 0.602 nan 8.180 nan 0.000 0.535 497 D N 5.122 125.144 120.400 -0.630 0.000 2.456 497 D HA 0.279 4.915 4.640 -0.008 0.000 0.219 497 D C 0.924 176.589 176.300 -1.058 0.000 1.126 497 D CA 0.062 53.690 54.000 -0.620 0.000 0.890 497 D CB 1.322 41.863 40.800 -0.431 0.000 1.025 497 D HN 0.431 nan 8.370 nan 0.000 0.511 498 A N 4.447 126.832 122.820 -0.725 0.000 2.015 498 A HA -0.117 4.198 4.320 -0.008 0.000 0.219 498 A C 1.890 179.294 177.584 -0.299 0.000 1.163 498 A CA 0.821 52.574 52.037 -0.474 0.000 0.646 498 A CB -0.132 18.845 19.000 -0.039 0.000 0.806 498 A HN 0.536 nan 8.150 nan 0.000 0.448 499 E N 0.439 120.486 120.200 -0.256 0.000 2.077 499 E HA -0.123 4.222 4.350 -0.008 0.000 0.193 499 E C 0.697 177.183 176.600 -0.190 0.000 0.989 499 E CA 1.071 57.370 56.400 -0.168 0.000 0.800 499 E CB -0.202 29.421 29.700 -0.129 0.000 0.746 499 E HN 0.590 nan 8.360 nan 0.000 0.452 500 N N -1.031 117.506 118.700 -0.271 0.000 2.177 500 N HA 0.092 4.827 4.740 -0.008 0.000 0.218 500 N C 0.268 175.587 175.510 -0.318 0.000 1.182 500 N CA 0.675 53.582 53.050 -0.238 0.000 0.882 500 N CB 1.643 40.020 38.487 -0.183 0.000 1.052 500 N HN 0.157 nan 8.380 nan 0.000 0.519 501 G N 1.922 110.391 108.800 -0.551 0.000 2.298 501 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.287 501 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.287 501 G C 0.250 174.776 174.900 -0.623 0.000 1.075 501 G CA 0.496 45.200 45.100 -0.660 0.000 0.960 501 G HN 0.529 nan 8.290 nan 0.000 0.502 502 C N -1.424 117.379 119.300 -0.830 0.000 3.291 502 C HA 0.882 5.338 4.460 -0.008 0.000 0.316 502 C C 0.016 174.861 174.990 -0.242 0.000 1.391 502 C CA -1.782 57.035 59.018 -0.335 0.000 1.394 502 C CB 1.421 29.056 27.740 -0.174 0.000 1.744 502 C HN 0.573 nan 8.230 nan 0.000 0.461 503 L N 1.875 123.121 121.223 0.039 0.000 2.309 503 L HA 0.597 4.933 4.340 -0.008 0.000 0.282 503 L C 0.092 176.981 176.870 0.033 0.000 1.036 503 L CA -0.165 54.740 54.840 0.109 0.000 0.806 503 L CB 1.286 43.450 42.059 0.177 0.000 1.220 503 L HN 0.772 nan 8.230 nan 0.000 0.429 504 K N 1.352 121.772 120.400 0.034 0.000 2.270 504 K HA 0.414 4.729 4.320 -0.008 0.000 0.255 504 K C -0.839 175.791 176.600 0.049 0.000 0.936 504 K CA -0.585 55.715 56.287 0.022 0.000 0.809 504 K CB 1.767 34.269 32.500 0.003 0.000 1.131 504 K HN 0.479 nan 8.250 nan 0.000 0.427 505 T N 4.586 119.163 114.554 0.038 0.000 2.814 505 T HA 0.159 4.504 4.350 -0.008 0.000 0.297 505 T C 1.229 175.974 174.700 0.075 0.000 0.956 505 T CA -0.191 61.934 62.100 0.043 0.000 1.123 505 T CB 0.140 69.011 68.868 0.006 0.000 0.902 505 T HN 0.642 nan 8.240 nan 0.000 0.528 506 I N -0.490 120.152 120.570 0.120 0.000 4.288 506 I HA 0.578 4.744 4.170 -0.008 0.000 0.331 506 I C -0.293 176.026 176.117 0.338 0.000 1.322 506 I CA -0.180 61.244 61.300 0.206 0.000 1.149 506 I CB 0.616 38.753 38.000 0.228 0.000 1.112 506 I HN 0.380 nan 8.210 nan 0.000 0.403 507 F N 2.303 122.260 119.950 0.011 0.000 2.623 507 F HA 0.508 5.031 4.527 -0.006 0.000 0.323 507 F C -1.080 174.632 175.800 -0.147 0.000 1.158 507 F CA -0.568 57.407 58.000 -0.041 0.000 1.030 507 F CB 1.799 40.721 39.000 -0.131 0.000 1.280 507 F HN 0.041 nan 8.300 nan 0.000 0.474 508 Q N 7.541 126.941 119.800 -0.667 0.000 3.550 508 Q HA 0.366 4.702 4.340 -0.008 0.000 0.206 508 Q C -2.729 172.843 176.000 -0.713 0.000 0.891 508 Q CA -1.628 53.806 55.803 -0.617 0.000 0.737 508 Q CB 1.244 29.787 28.738 -0.325 0.000 1.417 508 Q HN 0.377 nan 8.270 nan 0.000 0.460 509 P HA 0.242 nan 4.420 nan 0.000 0.271 509 P C -0.735 176.342 177.300 -0.371 0.000 1.216 509 P CA -0.117 62.568 63.100 -0.691 0.000 0.776 509 P CB 1.254 32.451 31.700 -0.838 0.000 0.881 510 A N 1.750 124.454 122.820 -0.194 0.000 2.322 510 A HA 0.559 4.874 4.320 -0.008 0.000 0.269 510 A C 1.289 178.845 177.584 -0.047 0.000 1.094 510 A CA 0.206 52.172 52.037 -0.117 0.000 0.807 510 A CB -0.451 18.506 19.000 -0.072 0.000 1.047 510 A HN 0.918 nan 8.150 nan 0.000 0.487 511 G N -0.832 107.940 108.800 -0.046 0.000 2.143 511 G HA2 0.008 3.963 3.960 -0.008 0.000 0.249 511 G HA3 0.008 3.963 3.960 -0.008 0.000 0.249 511 G C 0.255 175.166 174.900 0.019 0.000 0.981 511 G CA 0.755 45.854 45.100 -0.002 0.000 0.665 511 G HN 2.270 nan 8.290 nan 0.000 0.528 512 V N -2.527 117.375 119.914 -0.020 0.000 3.001 512 V HA 0.937 5.053 4.120 -0.008 0.000 0.314 512 V C 0.116 176.162 176.094 -0.080 0.000 1.099 512 V CA -1.563 60.742 62.300 0.008 0.000 0.989 512 V CB 2.371 34.252 31.823 0.097 0.000 1.040 512 V HN 0.364 nan 8.190 nan 0.000 0.434 513 L N 2.138 123.352 121.223 -0.015 0.000 2.354 513 L HA 0.728 5.063 4.340 -0.008 0.000 0.264 513 L C 0.492 177.379 176.870 0.029 0.000 1.008 513 L CA -0.550 54.281 54.840 -0.015 0.000 0.819 513 L CB 2.530 44.620 42.059 0.052 0.000 1.339 513 L HN 1.047 nan 8.230 nan 0.000 0.420 514 S N 0.368 116.094 115.700 0.042 0.000 2.645 514 S HA 0.454 4.920 4.470 -0.008 0.000 0.266 514 S C -0.382 174.290 174.600 0.120 0.000 1.258 514 S CA -0.776 57.489 58.200 0.108 0.000 0.990 514 S CB 1.108 64.332 63.200 0.039 0.000 0.967 514 S HN 0.558 nan 8.310 nan 0.000 0.556 515 N N 1.055 119.787 118.700 0.052 0.000 2.404 515 N HA 0.471 5.206 4.740 -0.008 0.000 0.297 515 N C -0.822 174.663 175.510 -0.042 0.000 1.163 515 N CA -0.560 52.509 53.050 0.032 0.000 0.864 515 N CB 0.417 38.919 38.487 0.025 0.000 1.247 515 N HN 0.712 nan 8.380 nan 0.000 0.510 516 N N 0.136 118.827 118.700 -0.014 0.000 2.783 516 N HA -0.162 4.574 4.740 -0.008 0.000 0.247 516 N C 0.751 176.162 175.510 -0.165 0.000 1.089 516 N CA 1.165 54.174 53.050 -0.069 0.000 0.690 516 N CB -1.433 37.000 38.487 -0.089 0.000 0.991 516 N HN 0.981 nan 8.380 nan 0.000 0.552 517 G N 0.217 108.949 108.800 -0.114 0.000 2.574 517 G HA2 -0.463 3.492 3.960 -0.008 0.000 0.286 517 G HA3 -0.463 3.492 3.960 -0.008 0.000 0.286 517 G C 1.134 175.498 174.900 -0.894 0.000 1.212 517 G CA 2.194 47.074 45.100 -0.367 0.000 0.979 517 G HN 0.946 nan 8.290 nan 0.000 0.557 518 T N -0.836 113.013 114.554 -1.175 0.000 2.897 518 T HA -0.030 4.316 4.350 -0.008 0.000 0.271 518 T C 2.014 176.432 174.700 -0.470 0.000 1.084 518 T CA 1.961 63.401 62.100 -1.099 0.000 1.123 518 T CB -0.164 68.212 68.868 -0.820 0.000 0.865 518 T HN 0.551 nan 8.240 nan 0.000 0.496 519 K N 1.425 121.554 120.400 -0.451 0.000 2.147 519 K HA 0.050 4.365 4.320 -0.008 0.000 0.205 519 K C 1.828 178.147 176.600 -0.468 0.000 1.049 519 K CA 0.889 56.944 56.287 -0.387 0.000 0.936 519 K CB -1.142 31.128 32.500 -0.383 0.000 0.722 519 K HN 0.671 nan 8.250 nan 0.000 0.446 520 G N 2.571 110.989 108.800 -0.636 0.000 2.338 520 G HA2 -0.285 3.671 3.960 -0.008 0.000 0.296 520 G HA3 -0.285 3.671 3.960 -0.008 0.000 0.296 520 G C -0.534 174.012 174.900 -0.589 0.000 1.040 520 G CA 0.357 44.784 45.100 -1.122 0.000 1.004 520 G HN 0.446 nan 8.290 nan 0.000 0.509 521 N N 1.499 119.974 118.700 -0.375 0.000 2.530 521 N HA 0.508 5.243 4.740 -0.008 0.000 0.277 521 N C -1.944 173.464 175.510 -0.170 0.000 1.168 521 N CA -1.227 51.600 53.050 -0.372 0.000 0.979 521 N CB 1.466 39.795 38.487 -0.264 0.000 1.141 521 N HN 0.212 nan 8.380 nan 0.000 0.459 522 P HA 0.016 nan 4.420 nan 0.000 0.276 522 P C 0.693 177.880 177.300 -0.188 0.000 1.252 522 P CA -0.341 62.586 63.100 -0.289 0.000 0.802 522 P CB 0.954 32.273 31.700 -0.635 0.000 1.035 523 V N 0.534 120.358 119.914 -0.151 0.000 2.332 523 V HA -0.154 3.962 4.120 -0.008 0.000 0.248 523 V C 1.343 177.384 176.094 -0.089 0.000 1.055 523 V CA 2.053 64.300 62.300 -0.089 0.000 1.038 523 V CB -0.832 30.941 31.823 -0.083 0.000 0.651 523 V HN 0.479 nan 8.190 nan 0.000 0.450 524 L N -0.946 120.188 121.223 -0.148 0.000 2.591 524 L HA 0.433 4.768 4.340 -0.008 0.000 0.257 524 L C -0.998 175.791 176.870 -0.134 0.000 0.935 524 L CA -0.260 54.522 54.840 -0.096 0.000 0.873 524 L CB 2.061 44.070 42.059 -0.085 0.000 1.397 524 L HN 0.191 nan 8.230 nan 0.000 0.414 525 Q N 3.425 123.210 119.800 -0.026 0.000 2.333 525 Q HA 0.890 5.225 4.340 -0.008 0.000 0.268 525 Q C -1.669 174.305 176.000 -0.044 0.000 1.007 525 Q CA -0.344 55.445 55.803 -0.024 0.000 0.810 525 Q CB 1.830 30.640 28.738 0.121 0.000 1.264 525 Q HN 0.947 nan 8.270 nan 0.000 0.452 526 A N 3.567 126.374 122.820 -0.021 0.000 2.594 526 A HA 0.311 4.627 4.320 -0.008 0.000 0.296 526 A C -1.469 176.140 177.584 0.041 0.000 1.061 526 A CA -0.849 51.209 52.037 0.034 0.000 0.689 526 A CB 1.383 20.327 19.000 -0.092 0.000 1.280 526 A HN 0.766 nan 8.150 nan 0.000 0.406 527 N N 1.891 120.675 118.700 0.140 0.000 2.498 527 N HA 0.219 4.955 4.740 -0.008 0.000 0.277 527 N C 0.495 175.974 175.510 -0.051 0.000 1.208 527 N CA -0.062 52.989 53.050 0.003 0.000 1.029 527 N CB -0.441 38.023 38.487 -0.040 0.000 1.403 527 N HN 0.573 nan 8.380 nan 0.000 0.500 528 L N 2.145 123.233 121.223 -0.225 0.000 2.209 528 L HA 0.198 4.534 4.340 -0.008 0.000 0.207 528 L C 0.154 177.016 176.870 -0.014 0.000 1.094 528 L CA 0.493 55.208 54.840 -0.208 0.000 0.790 528 L CB -0.301 41.479 42.059 -0.465 0.000 0.932 528 L HN 0.474 nan 8.230 nan 0.000 0.447 529 F N -3.927 116.114 119.950 0.152 0.000 3.122 529 F HA 0.654 5.176 4.527 -0.008 0.000 0.325 529 F C 0.495 176.328 175.800 0.054 0.000 1.162 529 F CA -0.737 57.332 58.000 0.115 0.000 0.876 529 F CB 0.018 39.106 39.000 0.146 0.000 1.429 529 F HN -0.073 nan 8.300 nan 0.000 0.484 530 G N 1.096 110.127 108.800 0.386 0.000 2.601 530 G HA2 -0.043 3.913 3.960 -0.008 0.000 0.261 530 G HA3 -0.043 3.913 3.960 -0.008 0.000 0.261 530 G C -0.742 174.165 174.900 0.011 0.000 1.289 530 G CA 0.429 45.624 45.100 0.157 0.000 0.920 530 G HN 1.468 nan 8.290 nan 0.000 0.571 531 D N -0.462 119.866 120.400 -0.120 0.000 2.425 531 D HA 0.207 4.842 4.640 -0.008 0.000 0.274 531 D C 1.890 178.134 176.300 -0.094 0.000 1.242 531 D CA 0.367 54.268 54.000 -0.165 0.000 1.060 531 D CB -0.532 40.087 40.800 -0.302 0.000 1.112 531 D HN 0.926 nan 8.370 nan 0.000 0.561 532 W N -1.075 120.191 121.300 -0.057 0.000 2.525 532 W HA 0.046 4.705 4.660 -0.001 0.000 0.259 532 W C 0.036 176.528 176.519 -0.046 0.000 1.253 532 W CA -0.546 56.769 57.345 -0.051 0.000 1.262 532 W CB -0.879 28.584 29.460 0.006 0.000 1.122 532 W HN -0.020 nan 8.180 nan 0.000 0.607 533 R N 2.275 122.411 120.500 -0.607 0.000 2.734 533 R HA 0.061 4.396 4.340 -0.008 0.000 0.266 533 R C 0.046 176.302 176.300 -0.074 0.000 1.044 533 R CA 0.362 56.215 56.100 -0.412 0.000 1.128 533 R CB 0.287 30.247 30.300 -0.566 0.000 1.010 533 R HN 0.113 nan 8.270 nan 0.000 0.461 534 E N 1.485 121.751 120.200 0.110 0.000 2.216 534 E HA 0.124 4.470 4.350 -0.008 0.000 0.279 534 E C -0.532 176.181 176.600 0.189 0.000 0.997 534 E CA -0.592 55.904 56.400 0.160 0.000 0.817 534 E CB 1.234 31.086 29.700 0.254 0.000 1.096 534 E HN 0.345 nan 8.360 nan 0.000 0.393 535 E N 0.846 121.082 120.200 0.060 0.000 2.345 535 E HA 0.352 4.697 4.350 -0.008 0.000 0.259 535 E C -1.022 175.605 176.600 0.044 0.000 1.117 535 E CA -0.422 56.027 56.400 0.082 0.000 0.913 535 E CB 1.344 30.937 29.700 -0.178 0.000 1.057 535 E HN 0.153 nan 8.360 nan 0.000 0.432 536 V N 2.409 122.340 119.914 0.028 0.000 2.808 536 V HA 0.501 4.616 4.120 -0.008 0.000 0.308 536 V C -1.453 174.506 176.094 -0.226 0.000 1.099 536 V CA -0.584 61.564 62.300 -0.253 0.000 0.920 536 V CB 1.251 32.729 31.823 -0.574 0.000 1.014 536 V HN 0.552 nan 8.190 nan 0.000 0.425 537 I N 6.464 126.815 120.570 -0.364 0.000 2.406 537 I HA 0.527 4.692 4.170 -0.008 0.000 0.290 537 I C -0.880 175.057 176.117 -0.300 0.000 0.999 537 I CA -0.435 60.752 61.300 -0.188 0.000 1.124 537 I CB 1.631 39.559 38.000 -0.120 0.000 1.289 537 I HN 0.472 nan 8.210 nan 0.000 0.441 538 W N 4.858 126.259 121.300 0.169 0.000 2.864 538 W HA 0.449 5.105 4.660 -0.007 0.000 0.343 538 W C -0.121 176.437 176.519 0.066 0.000 1.109 538 W CA -0.822 56.586 57.345 0.105 0.000 1.192 538 W CB 1.968 31.509 29.460 0.136 0.000 1.426 538 W HN 0.518 nan 8.180 nan 0.000 0.529 539 R N 0.072 120.727 120.500 0.258 0.000 2.594 539 R HA 0.365 4.701 4.340 -0.008 0.000 0.272 539 R C 0.569 176.961 176.300 0.153 0.000 1.074 539 R CA -0.211 55.969 56.100 0.135 0.000 1.105 539 R CB 0.284 30.632 30.300 0.079 0.000 1.008 539 R HN 0.371 nan 8.270 nan 0.000 0.472 540 T N -0.690 113.930 114.554 0.109 0.000 2.856 540 T HA 0.014 4.360 4.350 -0.008 0.000 0.306 540 T C 0.935 175.685 174.700 0.084 0.000 1.062 540 T CA -0.345 61.812 62.100 0.094 0.000 1.083 540 T CB 0.807 69.718 68.868 0.071 0.000 0.984 540 T HN 0.749 nan 8.240 nan 0.000 0.542 541 E N 1.029 121.266 120.200 0.062 0.000 2.114 541 E HA -0.202 4.143 4.350 -0.008 0.000 0.199 541 E C 1.427 178.069 176.600 0.070 0.000 1.008 541 E CA 1.724 58.156 56.400 0.053 0.000 0.810 541 E CB -0.116 29.600 29.700 0.027 0.000 0.739 541 E HN 0.910 nan 8.360 nan 0.000 0.456 542 D N -1.219 119.224 120.400 0.072 0.000 2.340 542 D HA 0.055 4.690 4.640 -0.008 0.000 0.217 542 D C 0.045 176.422 176.300 0.129 0.000 1.081 542 D CA 0.138 54.189 54.000 0.085 0.000 0.842 542 D CB 0.332 41.169 40.800 0.060 0.000 0.934 542 D HN -0.148 nan 8.370 nan 0.000 0.511 543 S N -1.057 114.728 115.700 0.143 0.000 3.445 543 S HA -0.256 4.209 4.470 -0.008 0.000 0.319 543 S C 1.374 176.103 174.600 0.215 0.000 1.209 543 S CA 0.870 59.191 58.200 0.201 0.000 0.934 543 S CB -2.101 61.313 63.200 0.357 0.000 0.999 543 S HN 0.668 nan 8.310 nan 0.000 0.582 544 S N -0.560 115.216 115.700 0.126 0.000 2.481 544 S HA 0.526 4.992 4.470 -0.008 0.000 0.231 544 S C 0.609 175.244 174.600 0.058 0.000 0.996 544 S CA 0.491 58.747 58.200 0.093 0.000 0.942 544 S CB 0.095 63.327 63.200 0.054 0.000 0.768 544 S HN 1.476 nan 8.310 nan 0.000 0.520 545 A N 0.099 122.942 122.820 0.037 0.000 2.612 545 A HA 0.687 5.002 4.320 -0.008 0.000 0.293 545 A C -1.227 176.332 177.584 -0.041 0.000 1.075 545 A CA -0.976 51.046 52.037 -0.026 0.000 0.680 545 A CB 0.709 19.693 19.000 -0.027 0.000 1.279 545 A HN 0.300 nan 8.150 nan 0.000 0.411 546 L N 0.838 122.002 121.223 -0.099 0.000 2.325 546 L HA 0.607 4.942 4.340 -0.008 0.000 0.279 546 L C 0.316 177.147 176.870 -0.065 0.000 1.054 546 L CA -0.474 54.321 54.840 -0.076 0.000 0.804 546 L CB 1.327 43.309 42.059 -0.129 0.000 1.200 546 L HN 0.708 nan 8.230 nan 0.000 0.436 547 R N 3.422 123.907 120.500 -0.024 0.000 2.393 547 R HA 0.564 4.899 4.340 -0.008 0.000 0.315 547 R C -1.025 175.136 176.300 -0.232 0.000 0.952 547 R CA -0.546 55.452 56.100 -0.170 0.000 0.842 547 R CB 1.731 31.932 30.300 -0.166 0.000 1.163 547 R HN 0.520 nan 8.270 nan 0.000 0.450 548 I N 4.216 124.641 120.570 -0.242 0.000 2.312 548 I HA 0.259 4.424 4.170 -0.008 0.000 0.290 548 I C -0.641 175.458 176.117 -0.029 0.000 1.008 548 I CA -0.676 60.592 61.300 -0.055 0.000 1.226 548 I CB 0.610 38.675 38.000 0.109 0.000 1.371 548 I HN 0.400 nan 8.210 nan 0.000 0.468 549 Y N 3.946 124.438 120.300 0.321 0.000 2.361 549 Y HA 0.510 5.055 4.550 -0.008 0.000 0.332 549 Y C 0.611 176.804 175.900 0.489 0.000 1.101 549 Y CA -0.484 57.892 58.100 0.460 0.000 1.137 549 Y CB 1.901 40.680 38.460 0.530 0.000 1.207 549 Y HN 0.398 nan 8.280 nan 0.000 0.463 550 T N 1.131 116.046 114.554 0.601 0.000 2.906 550 T HA 0.286 4.631 4.350 -0.008 0.000 0.295 550 T C -0.441 174.126 174.700 -0.221 0.000 1.061 550 T CA -0.570 61.695 62.100 0.275 0.000 1.000 550 T CB 1.312 70.395 68.868 0.359 0.000 1.103 550 T HN 0.692 nan 8.240 nan 0.000 0.486 551 T N 1.013 115.119 114.554 -0.747 0.000 2.898 551 T HA 0.361 4.706 4.350 -0.008 0.000 0.301 551 T C 1.232 175.358 174.700 -0.958 0.000 1.049 551 T CA 0.452 61.848 62.100 -1.172 0.000 1.095 551 T CB 0.383 68.532 68.868 -1.198 0.000 0.976 551 T HN 0.819 nan 8.240 nan 0.000 0.539 552 T N 0.477 114.369 114.554 -1.104 0.000 3.170 552 T HA 0.268 4.613 4.350 -0.008 0.000 0.288 552 T C 0.058 173.938 174.700 -1.367 0.000 0.992 552 T CA -0.327 60.832 62.100 -1.568 0.000 0.909 552 T CB -0.495 67.864 68.868 -0.849 0.000 1.133 552 T HN 0.683 nan 8.240 nan 0.000 0.530 553 H N 1.414 119.945 119.070 -0.898 0.000 2.742 553 H HA 0.428 4.980 4.556 -0.008 0.000 0.302 553 H C 0.287 175.404 175.328 -0.351 0.000 1.069 553 H CA -0.529 55.218 56.048 -0.503 0.000 1.446 553 H CB 0.485 30.009 29.762 -0.396 0.000 1.462 553 H HN 0.228 nan 8.280 nan 0.000 0.499 554 L N 2.813 124.020 121.223 -0.028 0.000 2.490 554 L HA 0.048 4.384 4.340 -0.008 0.000 0.274 554 L C 0.902 177.804 176.870 0.053 0.000 1.201 554 L CA 0.532 55.438 54.840 0.110 0.000 0.869 554 L CB 0.614 42.712 42.059 0.066 0.000 1.123 554 L HN 0.620 nan 8.230 nan 0.000 0.484 555 T N 2.673 117.258 114.554 0.052 0.000 2.908 555 T HA 0.394 4.740 4.350 -0.008 0.000 0.290 555 T C 0.644 175.336 174.700 -0.013 0.000 1.034 555 T CA -0.781 61.362 62.100 0.071 0.000 1.010 555 T CB 1.070 70.048 68.868 0.184 0.000 1.068 555 T HN 0.537 nan 8.240 nan 0.000 0.481 556 R N 1.886 122.295 120.500 -0.151 0.000 2.334 556 R HA 0.180 4.515 4.340 -0.008 0.000 0.216 556 R C -0.256 175.794 176.300 -0.417 0.000 0.905 556 R CA 0.057 55.976 56.100 -0.301 0.000 1.064 556 R CB -0.361 29.714 30.300 -0.375 0.000 1.046 556 R HN 0.638 nan 8.270 nan 0.000 0.508 557 H N -1.119 117.959 119.070 0.014 0.000 2.529 557 H HA 0.337 4.886 4.556 -0.011 0.000 0.348 557 H C -0.641 174.511 175.328 -0.293 0.000 1.152 557 H CA -0.544 55.387 56.048 -0.195 0.000 1.202 557 H CB 2.049 31.718 29.762 -0.155 0.000 1.562 557 H HN -0.055 nan 8.280 nan 0.000 0.515 558 C N 4.785 123.674 119.300 -0.685 0.000 2.340 558 C HA 0.658 5.114 4.460 -0.008 0.000 0.323 558 C C -1.519 172.678 174.990 -1.322 0.000 1.260 558 C CA -0.554 58.016 59.018 -0.747 0.000 1.464 558 C CB -1.546 25.809 27.740 -0.641 0.000 2.156 558 C HN 0.664 nan 8.230 nan 0.000 0.476 559 F N 3.767 123.375 119.950 -0.569 0.000 2.588 559 F HA 0.482 5.005 4.527 -0.006 0.000 0.310 559 F C -0.267 175.395 175.800 -0.230 0.000 1.082 559 F CA -0.733 56.962 58.000 -0.508 0.000 0.929 559 F CB 0.783 39.401 39.000 -0.636 0.000 1.254 559 F HN 0.498 nan 8.300 nan 0.000 0.455 560 Y N 0.507 120.873 120.300 0.110 0.000 2.683 560 Y HA 0.068 4.610 4.550 -0.013 0.000 0.340 560 Y C 1.294 177.326 175.900 0.219 0.000 1.245 560 Y CA 0.519 58.782 58.100 0.271 0.000 1.485 560 Y CB 0.305 38.909 38.460 0.239 0.000 1.328 560 Y HN 0.568 nan 8.280 nan 0.000 0.603 561 T N 3.984 118.753 114.554 0.359 0.000 2.933 561 T HA -0.029 4.317 4.350 -0.008 0.000 0.306 561 T C 1.245 176.016 174.700 0.119 0.000 1.045 561 T CA -0.170 62.035 62.100 0.175 0.000 1.143 561 T CB 0.110 69.004 68.868 0.043 0.000 1.003 561 T HN 0.644 nan 8.240 nan 0.000 0.540 562 L N 4.548 125.752 121.223 -0.032 0.000 2.275 562 L HA -0.057 4.278 4.340 -0.008 0.000 0.215 562 L C 2.462 179.306 176.870 -0.044 0.000 1.119 562 L CA 0.638 55.325 54.840 -0.256 0.000 0.790 562 L CB -0.402 41.067 42.059 -0.983 0.000 0.919 562 L HN 0.654 nan 8.230 nan 0.000 0.443 563 M N -1.286 118.349 119.600 0.057 0.000 2.630 563 M HA -0.094 4.381 4.480 -0.008 0.000 0.254 563 M C 1.327 177.770 176.300 0.238 0.000 1.092 563 M CA 1.393 56.805 55.300 0.186 0.000 1.087 563 M CB -1.129 31.580 32.600 0.182 0.000 1.453 563 M HN 0.342 nan 8.290 nan 0.000 0.509 564 H N -1.433 117.728 119.070 0.152 0.000 2.549 564 H HA 0.125 4.676 4.556 -0.009 0.000 0.279 564 H C -0.224 175.158 175.328 0.090 0.000 1.018 564 H CA -0.497 55.618 56.048 0.111 0.000 1.175 564 H CB 0.587 30.412 29.762 0.106 0.000 1.485 564 H HN 0.265 nan 8.280 nan 0.000 0.543 565 D N 1.405 121.951 120.400 0.244 0.000 2.264 565 D HA 0.036 4.672 4.640 -0.008 0.000 0.250 565 D C -1.348 175.047 176.300 0.158 0.000 1.113 565 D CA -2.260 51.866 54.000 0.210 0.000 0.871 565 D CB 1.548 42.498 40.800 0.250 0.000 1.167 565 D HN 0.013 nan 8.370 nan 0.000 0.447 566 P HA -0.123 nan 4.420 nan 0.000 0.221 566 P C 1.052 178.374 177.300 0.038 0.000 1.150 566 P CA 0.536 63.633 63.100 -0.004 0.000 0.800 566 P CB 0.389 32.056 31.700 -0.055 0.000 0.787 567 V N -1.624 118.349 119.914 0.099 0.000 2.575 567 V HA -0.129 3.987 4.120 -0.008 0.000 0.242 567 V C 2.527 178.672 176.094 0.084 0.000 1.045 567 V CA 0.864 63.230 62.300 0.110 0.000 1.065 567 V CB -1.210 30.691 31.823 0.131 0.000 0.717 567 V HN -0.065 nan 8.190 nan 0.000 0.467 568 Y N 1.591 121.892 120.300 0.002 0.000 2.145 568 Y HA -0.283 4.263 4.550 -0.006 0.000 0.286 568 Y C 2.757 178.595 175.900 -0.104 0.000 1.145 568 Y CA 2.338 60.410 58.100 -0.047 0.000 1.148 568 Y CB -0.046 38.417 38.460 0.005 0.000 0.981 568 Y HN 0.137 nan 8.280 nan 0.000 0.507 569 R N 0.737 121.350 120.500 0.188 0.000 2.091 569 R HA -0.157 4.179 4.340 -0.008 0.000 0.238 569 R C 2.016 178.294 176.300 -0.038 0.000 1.136 569 R CA 2.046 58.222 56.100 0.127 0.000 0.959 569 R CB -0.945 29.495 30.300 0.233 0.000 0.856 569 R HN 0.526 nan 8.270 nan 0.000 0.437 570 L N -0.740 120.444 121.223 -0.065 0.000 2.141 570 L HA 0.012 4.347 4.340 -0.008 0.000 0.209 570 L C 2.387 178.825 176.870 -0.719 0.000 1.094 570 L CA 1.261 56.004 54.840 -0.161 0.000 0.763 570 L CB -0.912 41.157 42.059 0.018 0.000 0.908 570 L HN 0.477 nan 8.230 nan 0.000 0.437 571 G N 0.744 108.967 108.800 -0.962 0.000 2.440 571 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.218 571 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.218 571 G C 1.494 175.508 174.900 -1.477 0.000 1.154 571 G CA 0.521 44.458 45.100 -1.939 0.000 0.767 571 G HN 0.161 nan 8.290 nan 0.000 0.552 572 I N 1.933 121.983 120.570 -0.866 0.000 2.226 572 I HA -0.110 4.056 4.170 -0.008 0.000 0.245 572 I C 3.228 179.108 176.117 -0.395 0.000 1.100 572 I CA 1.027 61.994 61.300 -0.554 0.000 1.374 572 I CB -1.446 36.331 38.000 -0.372 0.000 1.057 572 I HN 0.260 nan 8.210 nan 0.000 0.413 573 A N 1.390 124.016 122.820 -0.324 0.000 1.902 573 A HA -0.188 4.128 4.320 -0.008 0.000 0.217 573 A C 2.046 179.567 177.584 -0.106 0.000 1.181 573 A CA 1.506 53.464 52.037 -0.131 0.000 0.623 573 A CB -1.049 17.967 19.000 0.027 0.000 0.818 573 A HN 0.720 nan 8.150 nan 0.000 0.443 574 W N -0.769 120.475 121.300 -0.093 0.000 3.353 574 W HA 0.220 4.875 4.660 -0.008 0.000 0.304 574 W C 1.264 177.708 176.519 -0.126 0.000 1.273 574 W CA 0.311 57.591 57.345 -0.109 0.000 1.773 574 W CB -0.557 28.856 29.460 -0.079 0.000 1.095 574 W HN 0.494 nan 8.180 nan 0.000 0.676 575 Q N 2.889 122.690 119.800 0.000 0.000 2.112 575 Q HA -0.276 4.060 4.340 -0.008 0.000 0.206 575 Q C 2.290 178.357 176.000 0.111 0.000 0.987 575 Q CA 2.600 58.442 55.803 0.065 0.000 0.858 575 Q CB -0.410 28.267 28.738 -0.101 0.000 0.905 575 Q HN 0.386 nan 8.270 nan 0.000 0.420 576 N N -0.712 117.968 118.700 -0.033 0.000 2.381 576 N HA -0.083 4.652 4.740 -0.008 0.000 0.182 576 N C -0.108 175.410 175.510 0.013 0.000 1.025 576 N CA 0.819 53.834 53.050 -0.058 0.000 0.888 576 N CB -0.444 37.834 38.487 -0.349 0.000 0.965 576 N HN -0.022 nan 8.380 nan 0.000 0.438 577 T N 2.170 116.750 114.554 0.043 0.000 2.831 577 T HA 0.307 4.653 4.350 -0.008 0.000 0.291 577 T C 1.159 175.895 174.700 0.061 0.000 0.981 577 T CA 0.594 62.731 62.100 0.062 0.000 1.174 577 T CB 0.493 69.406 68.868 0.076 0.000 0.929 577 T HN 0.577 nan 8.240 nan 0.000 0.532 578 A N 4.003 126.855 122.820 0.053 0.000 5.328 578 A HA -0.255 4.060 4.320 -0.008 0.000 0.346 578 A C 0.080 177.697 177.584 0.056 0.000 1.675 578 A CA 1.213 53.237 52.037 -0.022 0.000 0.717 578 A CB -1.575 17.428 19.000 0.005 0.000 1.467 578 A HN 0.760 nan 8.150 nan 0.000 0.409 579 Y N 2.119 122.418 120.300 -0.000 0.000 2.600 579 Y HA 0.336 4.882 4.550 -0.008 0.000 0.351 579 Y C 0.595 176.504 175.900 0.016 0.000 1.042 579 Y CA -0.980 57.100 58.100 -0.034 0.000 1.333 579 Y CB -0.973 37.455 38.460 -0.054 0.000 1.172 579 Y HN 0.447 nan 8.280 nan 0.000 0.517 580 N N 3.416 122.241 118.700 0.210 0.000 2.217 580 N HA -0.091 4.645 4.740 -0.008 0.000 0.268 580 N C -0.023 175.709 175.510 0.371 0.000 1.290 580 N CA 0.469 53.673 53.050 0.257 0.000 0.831 580 N CB 0.343 38.978 38.487 0.247 0.000 1.057 580 N HN 0.430 nan 8.380 nan 0.000 0.481 581 Q N 2.091 122.082 119.800 0.320 0.000 2.348 581 Q HA 0.533 4.869 4.340 -0.008 0.000 0.271 581 Q C -2.373 173.561 176.000 -0.110 0.000 1.067 581 Q CA -1.731 54.187 55.803 0.193 0.000 0.839 581 Q CB 1.916 30.659 28.738 0.009 0.000 1.354 581 Q HN 0.410 nan 8.270 nan 0.000 0.447 582 P HA 0.287 nan 4.420 nan 0.000 0.276 582 P C -2.576 174.432 177.300 -0.486 0.000 1.244 582 P CA -1.409 61.065 63.100 -1.044 0.000 0.801 582 P CB 0.412 31.537 31.700 -0.958 0.000 1.006 583 P HA 0.368 nan 4.420 nan 0.000 0.282 583 P C -0.975 176.020 177.300 -0.509 0.000 1.259 583 P CA -0.086 62.632 63.100 -0.637 0.000 0.826 583 P CB 0.845 31.876 31.700 -1.115 0.000 1.064 584 H N -1.716 117.315 119.070 -0.064 0.000 2.928 584 H HA 0.459 5.010 4.556 -0.008 0.000 0.371 584 H C -0.010 175.439 175.328 0.202 0.000 1.186 584 H CA -0.345 55.776 56.048 0.123 0.000 1.134 584 H CB 1.473 31.297 29.762 0.102 0.000 1.824 584 H HN 0.321 nan 8.280 nan 0.000 0.554 585 T N -1.415 113.298 114.554 0.265 0.000 2.913 585 T HA 0.170 4.516 4.350 -0.008 0.000 0.287 585 T C 1.313 175.950 174.700 -0.106 0.000 1.008 585 T CA -0.233 61.808 62.100 -0.098 0.000 1.067 585 T CB 1.298 69.657 68.868 -0.847 0.000 0.996 585 T HN 0.673 nan 8.240 nan 0.000 0.513 586 S N 0.601 116.270 115.700 -0.051 0.000 2.481 586 S HA 0.081 4.546 4.470 -0.008 0.000 0.231 586 S C 0.402 175.078 174.600 0.127 0.000 0.996 586 S CA -0.376 57.876 58.200 0.086 0.000 0.942 586 S CB -0.985 62.313 63.200 0.162 0.000 0.768 586 S HN 0.774 nan 8.310 nan 0.000 0.520 587 F N -0.717 119.272 119.950 0.064 0.000 2.575 587 F HA 0.701 5.228 4.527 -0.000 0.000 0.330 587 F C -0.456 175.389 175.800 0.075 0.000 1.056 587 F CA -2.530 55.501 58.000 0.051 0.000 0.964 587 F CB 0.313 39.310 39.000 -0.006 0.000 1.258 587 F HN -0.028 nan 8.300 nan 0.000 0.484 588 Y N 3.308 123.696 120.300 0.145 0.000 2.587 588 Y HA 0.395 4.938 4.550 -0.011 0.000 0.344 588 Y C -1.009 174.924 175.900 0.055 0.000 1.061 588 Y CA -1.026 57.096 58.100 0.037 0.000 1.370 588 Y CB 0.392 38.867 38.460 0.026 0.000 1.163 588 Y HN 0.765 nan 8.280 nan 0.000 0.527 589 L N 7.603 128.478 121.223 -0.580 0.000 2.276 589 L HA 0.773 5.109 4.340 -0.008 0.000 0.286 589 L C 0.005 176.341 176.870 -0.889 0.000 1.024 589 L CA 0.117 54.504 54.840 -0.754 0.000 0.826 589 L CB 0.274 41.766 42.059 -0.945 0.000 1.211 589 L HN 0.919 nan 8.230 nan 0.000 0.422 590 G N 1.738 109.914 108.800 -1.041 0.000 2.315 590 G HA2 0.086 4.041 3.960 -0.008 0.000 0.294 590 G HA3 0.086 4.041 3.960 -0.008 0.000 0.294 590 G C -1.090 173.479 174.900 -0.553 0.000 1.300 590 G CA -0.767 43.825 45.100 -0.847 0.000 0.843 590 G HN 0.328 nan 8.290 nan 0.000 0.527 591 T N 0.711 115.103 114.554 -0.270 0.000 2.908 591 T HA 0.400 4.745 4.350 -0.008 0.000 0.301 591 T C 1.633 176.381 174.700 0.081 0.000 1.019 591 T CA 2.084 64.211 62.100 0.045 0.000 1.152 591 T CB 0.658 69.706 68.868 0.299 0.000 0.966 591 T HN 2.419 nan 8.240 nan 0.000 0.540 592 G N 3.114 111.958 108.800 0.074 0.000 2.162 592 G HA2 -0.289 3.667 3.960 -0.008 0.000 0.260 592 G HA3 -0.289 3.667 3.960 -0.008 0.000 0.260 592 G C 0.237 175.219 174.900 0.136 0.000 0.976 592 G CA 0.305 45.461 45.100 0.094 0.000 0.655 592 G HN 0.959 nan 8.290 nan 0.000 0.533 593 M N -0.002 119.668 119.600 0.117 0.000 2.248 593 M HA 0.572 5.047 4.480 -0.008 0.000 0.337 593 M C 0.476 176.824 176.300 0.080 0.000 1.121 593 M CA -0.130 55.255 55.300 0.142 0.000 1.155 593 M CB 0.542 33.058 32.600 -0.141 0.000 1.514 593 M HN -0.102 nan 8.290 nan 0.000 0.452 594 K N 2.224 122.686 120.400 0.104 0.000 2.168 594 K HA 0.199 4.514 4.320 -0.008 0.000 0.258 594 K C -0.503 176.101 176.600 0.008 0.000 1.010 594 K CA -0.454 55.861 56.287 0.046 0.000 0.929 594 K CB 0.520 33.051 32.500 0.051 0.000 0.998 594 K HN 0.623 nan 8.250 nan 0.000 0.479 595 K N 2.518 122.902 120.400 -0.026 0.000 2.472 595 K HA 0.038 4.354 4.320 -0.008 0.000 0.280 595 K C -2.325 174.215 176.600 -0.099 0.000 1.028 595 K CA -0.737 55.508 56.287 -0.071 0.000 1.045 595 K CB -0.103 32.357 32.500 -0.066 0.000 0.902 595 K HN 0.189 nan 8.250 nan 0.000 0.478 596 P HA 0.144 nan 4.420 nan 0.000 0.272 596 P C -2.493 174.676 177.300 -0.219 0.000 1.223 596 P CA -1.137 61.738 63.100 -0.375 0.000 0.784 596 P CB 0.026 31.128 31.700 -0.997 0.000 0.923 597 P HA 0.100 nan 4.420 nan 0.000 0.271 597 P C -0.437 176.774 177.300 -0.148 0.000 1.218 597 P CA -0.353 62.688 63.100 -0.099 0.000 0.780 597 P CB 0.476 32.144 31.700 -0.053 0.000 0.901 598 K N 2.987 123.312 120.400 -0.125 0.000 2.382 598 K HA 0.285 4.600 4.320 -0.008 0.000 0.275 598 K C -2.267 174.133 176.600 -0.332 0.000 1.009 598 K CA -1.522 54.576 56.287 -0.315 0.000 0.970 598 K CB -0.826 31.582 32.500 -0.153 0.000 0.934 598 K HN 0.242 nan 8.250 nan 0.000 0.479 599 P HA -0.033 nan 4.420 nan 0.000 0.264 599 P C -1.146 176.042 177.300 -0.186 0.000 1.193 599 P CA -0.034 62.902 63.100 -0.274 0.000 0.763 599 P CB 0.838 32.366 31.700 -0.287 0.000 0.810 600 A N 4.308 127.064 122.820 -0.107 0.000 2.391 600 A HA 0.565 4.881 4.320 -0.008 0.000 0.316 600 A C -0.322 177.234 177.584 -0.046 0.000 1.381 600 A CA -0.144 51.860 52.037 -0.055 0.000 0.998 600 A CB -0.929 18.059 19.000 -0.020 0.000 1.147 600 A HN 0.533 nan 8.150 nan 0.000 0.545 601 L N 0.133 121.331 121.223 -0.041 0.000 2.479 601 L HA 0.940 5.275 4.340 -0.008 0.000 0.255 601 L C -0.864 176.043 176.870 0.062 0.000 1.026 601 L CA -1.255 53.551 54.840 -0.057 0.000 0.842 601 L CB 0.943 42.886 42.059 -0.193 0.000 1.444 601 L HN 0.590 nan 8.230 nan 0.000 0.409 602 Y N -0.808 119.488 120.300 -0.007 0.000 2.545 602 Y HA 0.876 5.421 4.550 -0.009 0.000 0.348 602 Y C -0.970 174.946 175.900 0.027 0.000 1.002 602 Y CA -1.632 56.474 58.100 0.009 0.000 1.039 602 Y CB 1.197 39.676 38.460 0.032 0.000 1.271 602 Y HN 0.506 nan 8.280 nan 0.000 0.467 603 I N 3.214 123.882 120.570 0.162 0.000 2.352 603 I HA 0.389 4.554 4.170 -0.008 0.000 0.290 603 I C 0.616 176.843 176.117 0.183 0.000 1.036 603 I CA -0.814 60.552 61.300 0.111 0.000 1.336 603 I CB 0.545 38.641 38.000 0.161 0.000 1.407 603 I HN 0.915 nan 8.210 nan 0.000 0.497 604 A N 4.693 127.577 122.820 0.107 0.000 2.511 604 A HA 0.456 4.772 4.320 -0.008 0.000 0.242 604 A C 1.212 178.877 177.584 0.133 0.000 1.069 604 A CA 0.527 52.656 52.037 0.153 0.000 0.763 604 A CB -0.224 18.839 19.000 0.106 0.000 1.001 604 A HN 1.393 nan 8.150 nan 0.000 0.498 605 G N 1.008 109.884 108.800 0.128 0.000 2.182 605 G HA2 0.127 4.083 3.960 -0.008 0.000 0.248 605 G HA3 0.127 4.083 3.960 -0.008 0.000 0.248 605 G C 0.572 175.496 174.900 0.040 0.000 1.042 605 G CA 0.958 46.100 45.100 0.071 0.000 0.775 605 G HN 2.786 nan 8.290 nan 0.000 0.501 606 S N 0.000 115.743 115.700 0.072 0.000 2.498 606 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 606 S CA 0.000 58.229 58.200 0.048 0.000 1.107 606 S CB 0.000 63.205 63.200 0.008 0.000 0.593 606 S HN 0.000 nan 8.310 nan 0.000 0.517