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 2q9u_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPKYVQDQEM IPGVYWVGIV DWMVRIFHGY HTDEGSSYNS YFIDDECPTV DATA SEQUENCE IDSVKYPFAE EWLSRIAACC PLDKIKYVVM NHAEGDHASS LKDHYHKFTN DATA SEQUENCE ATFVCTKKCQ EHLKILYGME KATWLIVDDK YTLKIGKRTL KFIPVPLLHW DATA SEQUENCE PDSTFTYCPE DKILFSNDGF GQHYATSRRW ADECDVSHVM HLFKEYTANI DATA SEQUENCE LGLFSAQMRK ALEVASTVEI KYILSAHGVS WRGDAMGLAI AEYDRWSKGQ DATA SEQUENCE HCQKKVTVVL DSMYGTTHRM ALALLDGARS TGCETVLLEM TSSDITKVAL DATA SEQUENCE HTYDSGAVAF ASPTLNNTMM PSVAAALNYV RGLTLIKGKP AFAFGAFGWS DATA SEQUENCE NRAVPDIVAE LRDGCKADVY DEKGITFKFN YTEELLEQAY NAGVDLGKRA DATA SEQUENCE IAYCEKNAP 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.591 176.600 -0.014 0.000 0.988 4 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 4 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 5 P HA 0.371 nan 4.420 nan 0.000 0.268 5 P C -0.695 176.619 177.300 0.024 0.000 1.205 5 P CA -0.283 62.867 63.100 0.083 0.000 0.771 5 P CB 0.978 32.788 31.700 0.183 0.000 0.858 6 K N 2.231 122.637 120.400 0.010 0.000 2.281 6 K HA 0.246 4.574 4.320 0.014 0.000 0.272 6 K C -0.644 175.960 176.600 0.007 0.000 1.048 6 K CA -0.420 55.813 56.287 -0.090 0.000 0.898 6 K CB -0.049 32.418 32.500 -0.054 0.000 1.128 6 K HN 0.589 nan 8.250 nan 0.000 0.460 7 Y N 2.085 122.385 120.300 0.000 0.000 2.728 7 Y HA 0.292 4.851 4.550 0.014 0.000 0.256 7 Y C -0.571 175.345 175.900 0.027 0.000 1.112 7 Y CA -0.892 57.215 58.100 0.012 0.000 1.240 7 Y CB -0.189 38.277 38.460 0.010 0.000 1.337 7 Y HN 0.097 nan 8.280 nan 0.000 0.559 8 V N -0.968 118.878 119.914 -0.114 0.000 2.914 8 V HA 0.523 4.651 4.120 0.014 0.000 0.314 8 V C -0.536 175.559 176.094 0.003 0.000 1.084 8 V CA -1.137 61.159 62.300 -0.006 0.000 0.963 8 V CB 2.070 33.868 31.823 -0.041 0.000 1.025 8 V HN 0.295 nan 8.190 nan 0.000 0.432 9 Q N 1.744 121.586 119.800 0.069 0.000 2.274 9 Q HA 0.277 4.626 4.340 0.014 0.000 0.256 9 Q C -0.935 175.131 176.000 0.111 0.000 0.927 9 Q CA -0.607 55.242 55.803 0.076 0.000 0.939 9 Q CB 1.222 30.012 28.738 0.087 0.000 1.201 9 Q HN 0.869 nan 8.270 nan 0.000 0.426 10 D N 3.909 124.371 120.400 0.103 0.000 2.389 10 D HA 0.057 4.705 4.640 0.014 0.000 0.247 10 D C -0.615 175.840 176.300 0.259 0.000 1.128 10 D CA 0.490 54.601 54.000 0.185 0.000 0.884 10 D CB 0.934 41.835 40.800 0.168 0.000 1.194 10 D HN 0.502 nan 8.370 nan 0.000 0.441 11 Q N 1.350 121.366 119.800 0.360 0.000 2.932 11 Q HA 0.143 4.491 4.340 0.014 0.000 0.248 11 Q C -0.641 175.480 176.000 0.201 0.000 0.982 11 Q CA -0.284 55.674 55.803 0.258 0.000 0.730 11 Q CB 1.469 30.369 28.738 0.270 0.000 1.249 11 Q HN 0.391 nan 8.270 nan 0.000 0.476 12 E N 2.715 122.911 120.200 -0.005 0.000 2.166 12 E HA 0.071 4.430 4.350 0.014 0.000 0.279 12 E C 0.349 176.863 176.600 -0.142 0.000 1.095 12 E CA 0.118 56.263 56.400 -0.424 0.000 0.888 12 E CB 0.646 29.972 29.700 -0.623 0.000 1.041 12 E HN 0.578 nan 8.360 nan 0.000 0.414 13 M N 4.304 123.856 119.600 -0.080 0.000 2.248 13 M HA 0.115 4.603 4.480 0.014 0.000 0.265 13 M C 0.702 177.068 176.300 0.111 0.000 1.079 13 M CA 1.013 56.352 55.300 0.065 0.000 1.150 13 M CB 0.282 32.849 32.600 -0.054 0.000 1.366 13 M HN 0.507 nan 8.290 nan 0.000 0.433 14 I N -4.134 116.384 120.570 -0.086 0.000 3.095 14 I HA 0.517 4.695 4.170 0.014 0.000 0.310 14 I C -2.751 173.269 176.117 -0.163 0.000 1.196 14 I CA -2.888 58.306 61.300 -0.177 0.000 0.985 14 I CB 1.264 39.007 38.000 -0.428 0.000 1.250 14 I HN -0.295 nan 8.210 nan 0.000 0.446 15 P HA 0.095 nan 4.420 nan 0.000 0.256 15 P C 0.749 178.014 177.300 -0.059 0.000 1.173 15 P CA 1.423 64.477 63.100 -0.076 0.000 0.768 15 P CB 0.202 31.884 31.700 -0.030 0.000 0.758 16 G N 1.853 110.621 108.800 -0.054 0.000 2.162 16 G HA2 -0.207 3.761 3.960 0.014 0.000 0.260 16 G HA3 -0.207 3.761 3.960 0.014 0.000 0.260 16 G C -0.023 174.942 174.900 0.108 0.000 0.976 16 G CA -0.084 45.071 45.100 0.092 0.000 0.655 16 G HN 0.522 nan 8.290 nan 0.000 0.533 17 V N 0.630 120.512 119.914 -0.053 0.000 2.407 17 V HA 0.649 4.777 4.120 0.014 0.000 0.291 17 V C -0.606 175.524 176.094 0.061 0.000 1.018 17 V CA -1.124 61.235 62.300 0.097 0.000 0.842 17 V CB 1.185 33.052 31.823 0.072 0.000 0.996 17 V HN 0.236 nan 8.190 nan 0.000 0.426 18 Y N 2.072 122.555 120.300 0.304 0.000 2.393 18 Y HA 0.437 4.995 4.550 0.013 0.000 0.341 18 Y C -0.209 175.928 175.900 0.396 0.000 0.988 18 Y CA -0.902 57.397 58.100 0.332 0.000 1.078 18 Y CB 1.597 40.256 38.460 0.331 0.000 1.203 18 Y HN 0.767 nan 8.280 nan 0.000 0.453 19 W N 5.156 126.618 121.300 0.270 0.000 2.356 19 W HA 0.443 5.111 4.660 0.012 0.000 0.311 19 W C -0.011 176.543 176.519 0.058 0.000 1.328 19 W CA -0.596 56.794 57.345 0.074 0.000 1.251 19 W CB 0.835 30.279 29.460 -0.027 0.000 1.280 19 W HN 0.342 nan 8.180 nan 0.000 0.524 20 V N 5.101 124.690 119.914 -0.542 0.000 2.991 20 V HA 0.532 4.661 4.120 0.014 0.000 0.355 20 V C 0.701 176.333 176.094 -0.771 0.000 1.384 20 V CA 0.072 62.070 62.300 -0.503 0.000 1.171 20 V CB -0.596 31.120 31.823 -0.179 0.000 1.190 20 V HN 0.638 nan 8.190 nan 0.000 0.540 21 G N 1.534 109.254 108.800 -1.800 0.000 2.531 21 G HA2 0.690 4.658 3.960 0.014 0.000 0.253 21 G HA3 0.690 4.658 3.960 0.014 0.000 0.253 21 G C -0.537 173.805 174.900 -0.930 0.000 1.439 21 G CA -0.051 44.339 45.100 -1.184 0.000 1.056 21 G HN 0.891 nan 8.290 nan 0.000 0.555 22 I N -3.347 116.988 120.570 -0.391 0.000 2.865 22 I HA 0.653 4.831 4.170 0.014 0.000 0.302 22 I C -0.802 175.198 176.117 -0.194 0.000 1.140 22 I CA -1.234 59.962 61.300 -0.174 0.000 1.021 22 I CB 2.270 40.134 38.000 -0.227 0.000 1.233 22 I HN 0.262 nan 8.210 nan 0.000 0.427 23 V N 3.377 123.174 119.914 -0.195 0.000 2.383 23 V HA 0.329 4.457 4.120 0.014 0.000 0.275 23 V C -0.464 175.190 176.094 -0.734 0.000 1.036 23 V CA -0.173 61.773 62.300 -0.590 0.000 0.889 23 V CB 1.094 32.395 31.823 -0.871 0.000 0.985 23 V HN 0.799 nan 8.190 nan 0.000 0.459 24 D N 3.970 123.865 120.400 -0.842 0.000 2.524 24 D HA 0.157 4.805 4.640 0.014 0.000 0.222 24 D C 0.641 176.734 176.300 -0.345 0.000 1.142 24 D CA -0.305 53.329 54.000 -0.611 0.000 0.973 24 D CB 0.358 40.727 40.800 -0.719 0.000 1.025 24 D HN 0.570 nan 8.370 nan 0.000 0.519 25 W N 2.307 123.539 121.300 -0.113 0.000 2.374 25 W HA -0.107 4.561 4.660 0.013 0.000 0.288 25 W C 2.130 178.641 176.519 -0.013 0.000 1.218 25 W CA 0.540 57.853 57.345 -0.054 0.000 1.245 25 W CB -0.113 29.333 29.460 -0.024 0.000 1.126 25 W HN 0.363 nan 8.180 nan 0.000 0.545 26 M N -0.596 119.138 119.600 0.222 0.000 2.492 26 M HA 0.086 4.574 4.480 0.014 0.000 0.255 26 M C 0.620 176.984 176.300 0.106 0.000 1.139 26 M CA 0.090 55.489 55.300 0.165 0.000 1.096 26 M CB -0.055 32.645 32.600 0.167 0.000 1.360 26 M HN -0.332 nan 8.290 nan 0.000 0.480 27 V N 2.525 122.480 119.914 0.068 0.000 2.599 27 V HA -0.024 4.104 4.120 0.014 0.000 0.300 27 V C 0.902 177.015 176.094 0.032 0.000 1.034 27 V CA 0.745 63.066 62.300 0.036 0.000 1.115 27 V CB 0.430 32.237 31.823 -0.027 0.000 0.934 27 V HN 0.412 nan 8.190 nan 0.000 0.485 28 R N 5.205 125.727 120.500 0.035 0.000 2.435 28 R HA 0.409 4.757 4.340 0.014 0.000 0.221 28 R C -0.453 175.832 176.300 -0.024 0.000 0.885 28 R CA 0.176 56.293 56.100 0.029 0.000 1.018 28 R CB 0.757 31.077 30.300 0.033 0.000 1.259 28 R HN 0.533 nan 8.270 nan 0.000 0.597 29 I N 1.095 121.647 120.570 -0.029 0.000 2.478 29 I HA 0.313 4.492 4.170 0.014 0.000 0.287 29 I C -1.199 174.955 176.117 0.061 0.000 1.042 29 I CA -1.039 60.215 61.300 -0.077 0.000 1.067 29 I CB 1.769 39.679 38.000 -0.149 0.000 1.233 29 I HN -0.155 nan 8.210 nan 0.000 0.431 30 F N 7.891 127.727 119.950 -0.190 0.000 2.716 30 F HA 0.376 4.910 4.527 0.012 0.000 0.354 30 F C 0.430 175.973 175.800 -0.429 0.000 1.168 30 F CA -1.006 56.836 58.000 -0.264 0.000 1.045 30 F CB 0.175 38.925 39.000 -0.416 0.000 1.311 30 F HN 0.764 nan 8.300 nan 0.000 0.477 31 H N 3.070 122.014 119.070 -0.210 0.000 2.655 31 H HA -0.097 4.468 4.556 0.016 0.000 0.313 31 H C 1.037 176.311 175.328 -0.089 0.000 1.141 31 H CA 0.470 56.388 56.048 -0.216 0.000 1.138 31 H CB -1.752 27.767 29.762 -0.406 0.000 1.446 31 H HN 1.713 nan 8.280 nan 0.000 0.415 32 G N -1.671 107.120 108.800 -0.016 0.000 2.179 32 G HA2 -0.391 3.577 3.960 0.014 0.000 0.260 32 G HA3 -0.391 3.577 3.960 0.014 0.000 0.260 32 G C 0.149 175.050 174.900 0.002 0.000 0.977 32 G CA 0.244 45.340 45.100 -0.005 0.000 0.641 32 G HN 0.993 nan 8.290 nan 0.000 0.533 33 Y N 2.214 122.376 120.300 -0.230 0.000 2.402 33 Y HA 0.564 5.121 4.550 0.012 0.000 0.333 33 Y C 0.668 176.532 175.900 -0.059 0.000 1.076 33 Y CA -1.081 56.940 58.100 -0.132 0.000 1.299 33 Y CB 0.417 38.697 38.460 -0.301 0.000 1.197 33 Y HN 0.272 nan 8.280 nan 0.000 0.517 34 H N 3.083 122.122 119.070 -0.053 0.000 3.157 34 H HA 0.157 4.720 4.556 0.011 0.000 0.260 34 H C 0.205 175.666 175.328 0.221 0.000 1.232 34 H CA 0.164 56.238 56.048 0.044 0.000 1.488 34 H CB -0.112 29.625 29.762 -0.042 0.000 1.548 34 H HN 0.578 nan 8.280 nan 0.000 0.487 35 T N -0.191 114.557 114.554 0.323 0.000 3.688 35 T HA 0.051 4.410 4.350 0.014 0.000 0.307 35 T C 0.779 175.611 174.700 0.219 0.000 1.382 35 T CA -0.856 61.429 62.100 0.308 0.000 1.136 35 T CB 0.105 69.002 68.868 0.048 0.000 1.207 35 T HN 0.346 nan 8.240 nan 0.000 0.854 36 D N 2.255 122.806 120.400 0.252 0.000 2.218 36 D HA -0.080 4.568 4.640 0.014 0.000 0.204 36 D C 1.383 177.804 176.300 0.202 0.000 0.976 36 D CA 1.089 55.212 54.000 0.205 0.000 0.853 36 D CB 0.238 41.159 40.800 0.202 0.000 0.939 36 D HN 0.738 nan 8.370 nan 0.000 0.481 37 E N 0.056 120.397 120.200 0.237 0.000 2.496 37 E HA 0.387 4.745 4.350 0.014 0.000 0.200 37 E C 0.981 177.690 176.600 0.182 0.000 1.016 37 E CA -0.115 56.440 56.400 0.259 0.000 0.962 37 E CB 0.627 30.554 29.700 0.378 0.000 1.071 37 E HN 0.148 nan 8.360 nan 0.000 0.457 38 G N 1.328 110.192 108.800 0.107 0.000 2.645 38 G HA2 -0.258 3.710 3.960 0.014 0.000 0.239 38 G HA3 -0.258 3.710 3.960 0.014 0.000 0.239 38 G C -0.074 174.777 174.900 -0.082 0.000 1.331 38 G CA -0.081 45.008 45.100 -0.019 0.000 0.890 38 G HN 0.314 nan 8.290 nan 0.000 0.572 39 S N -2.181 113.364 115.700 -0.258 0.000 2.757 39 S HA 0.895 5.373 4.470 0.014 0.000 0.285 39 S C -0.377 173.905 174.600 -0.530 0.000 1.196 39 S CA 1.101 59.149 58.200 -0.253 0.000 0.856 39 S CB 1.099 64.173 63.200 -0.209 0.000 1.212 39 S HN 2.606 nan 8.310 nan 0.000 0.516 40 S N 0.420 115.822 115.700 -0.497 0.000 2.579 40 S HA 0.754 5.232 4.470 0.014 0.000 0.272 40 S C -2.304 171.928 174.600 -0.615 0.000 1.141 40 S CA -0.604 57.185 58.200 -0.684 0.000 0.843 40 S CB 1.085 64.082 63.200 -0.338 0.000 1.122 40 S HN 0.609 nan 8.310 nan 0.000 0.468 41 Y N 1.129 121.333 120.300 -0.160 0.000 2.464 41 Y HA 0.492 5.050 4.550 0.013 0.000 0.326 41 Y C -0.106 175.679 175.900 -0.191 0.000 0.969 41 Y CA -1.507 56.478 58.100 -0.192 0.000 1.270 41 Y CB 0.452 38.731 38.460 -0.301 0.000 1.103 41 Y HN 0.578 nan 8.280 nan 0.000 0.491 42 N N 1.793 120.481 118.700 -0.019 0.000 2.472 42 N HA 0.325 5.073 4.740 0.014 0.000 0.277 42 N C -0.384 174.913 175.510 -0.355 0.000 1.081 42 N CA -0.229 52.712 53.050 -0.181 0.000 0.973 42 N CB 1.914 40.433 38.487 0.053 0.000 1.105 42 N HN 0.507 nan 8.380 nan 0.000 0.470 43 S N 1.656 116.959 115.700 -0.662 0.000 2.568 43 S HA 0.702 5.180 4.470 0.014 0.000 0.293 43 S C -1.671 172.513 174.600 -0.693 0.000 1.089 43 S CA -0.594 57.372 58.200 -0.391 0.000 0.945 43 S CB 0.590 63.797 63.200 0.012 0.000 1.077 43 S HN 0.380 nan 8.310 nan 0.000 0.485 44 Y N 1.634 121.987 120.300 0.089 0.000 2.477 44 Y HA 0.589 5.147 4.550 0.014 0.000 0.347 44 Y C -0.763 175.230 175.900 0.154 0.000 0.981 44 Y CA -0.922 57.262 58.100 0.140 0.000 1.033 44 Y CB 1.547 40.139 38.460 0.220 0.000 1.245 44 Y HN 0.679 nan 8.280 nan 0.000 0.455 45 F N 4.337 124.425 119.950 0.230 0.000 2.444 45 F HA 0.704 5.240 4.527 0.014 0.000 0.342 45 F C -1.125 174.816 175.800 0.235 0.000 1.121 45 F CA -1.217 56.870 58.000 0.146 0.000 0.997 45 F CB 0.557 39.585 39.000 0.046 0.000 1.130 45 F HN 0.348 nan 8.300 nan 0.000 0.454 46 I N 5.539 125.656 120.570 -0.754 0.000 2.312 46 I HA 0.169 4.347 4.170 0.014 0.000 0.290 46 I C -0.613 174.938 176.117 -0.942 0.000 1.008 46 I CA -0.682 60.293 61.300 -0.541 0.000 1.226 46 I CB 1.074 38.932 38.000 -0.237 0.000 1.371 46 I HN 0.481 nan 8.210 nan 0.000 0.468 47 D N 6.432 126.541 120.400 -0.486 0.000 2.435 47 D HA 0.152 4.800 4.640 0.014 0.000 0.230 47 D C -0.654 175.605 176.300 -0.067 0.000 1.215 47 D CA 0.435 54.328 54.000 -0.179 0.000 0.947 47 D CB 0.370 41.314 40.800 0.240 0.000 1.048 47 D HN 0.421 nan 8.370 nan 0.000 0.512 48 D N 1.624 121.974 120.400 -0.084 0.000 2.781 48 D HA 0.173 4.822 4.640 0.014 0.000 0.295 48 D C 0.850 177.159 176.300 0.016 0.000 1.143 48 D CA -0.423 53.568 54.000 -0.016 0.000 1.076 48 D CB 1.251 42.038 40.800 -0.022 0.000 1.444 48 D HN 0.208 nan 8.370 nan 0.000 0.567 49 E N -0.568 119.650 120.200 0.029 0.000 2.160 49 E HA -0.051 4.307 4.350 0.014 0.000 0.195 49 E C 0.222 176.845 176.600 0.038 0.000 0.991 49 E CA 0.883 57.305 56.400 0.036 0.000 0.810 49 E CB 0.095 29.819 29.700 0.039 0.000 0.742 49 E HN 0.177 nan 8.360 nan 0.000 0.466 50 C N 2.401 121.734 119.300 0.056 0.000 2.242 50 C HA 0.325 4.794 4.460 0.014 0.000 0.317 50 C C -2.396 172.621 174.990 0.045 0.000 1.087 50 C CA -1.983 57.068 59.018 0.055 0.000 1.535 50 C CB -0.258 27.596 27.740 0.190 0.000 1.893 50 C HN 0.107 nan 8.230 nan 0.000 0.426 51 P HA 0.175 nan 4.420 nan 0.000 0.267 51 P C -0.134 177.175 177.300 0.014 0.000 1.205 51 P CA 0.808 63.923 63.100 0.026 0.000 0.765 51 P CB 0.524 32.361 31.700 0.228 0.000 0.828 52 T N 2.599 117.072 114.554 -0.135 0.000 2.886 52 T HA 0.414 4.772 4.350 0.014 0.000 0.292 52 T C -0.543 174.114 174.700 -0.073 0.000 1.012 52 T CA -0.437 61.632 62.100 -0.051 0.000 0.982 52 T CB 1.093 69.948 68.868 -0.020 0.000 1.018 52 T HN -0.064 nan 8.240 nan 0.000 0.451 53 V N 4.495 124.403 119.914 -0.010 0.000 2.435 53 V HA 0.504 4.633 4.120 0.014 0.000 0.290 53 V C -0.385 175.705 176.094 -0.006 0.000 1.030 53 V CA -0.948 61.374 62.300 0.037 0.000 0.881 53 V CB 1.560 33.393 31.823 0.017 0.000 0.983 53 V HN 0.716 nan 8.190 nan 0.000 0.445 54 I N 4.012 124.584 120.570 0.002 0.000 2.330 54 I HA 0.490 4.668 4.170 0.014 0.000 0.289 54 I C -0.050 176.128 176.117 0.102 0.000 1.001 54 I CA -0.074 61.205 61.300 -0.034 0.000 1.193 54 I CB 0.724 38.547 38.000 -0.295 0.000 1.345 54 I HN 0.692 nan 8.210 nan 0.000 0.461 55 D N 2.813 123.282 120.400 0.114 0.000 10.890 55 D HA -0.179 4.469 4.640 0.014 0.000 0.359 55 D C -0.191 176.157 176.300 0.081 0.000 3.118 55 D CA 0.443 54.508 54.000 0.109 0.000 2.613 55 D CB 0.069 40.923 40.800 0.090 0.000 1.178 55 D HN 0.579 nan 8.370 nan 0.000 0.941 56 S N -1.430 114.185 115.700 -0.141 0.000 2.788 56 S HA 0.883 5.361 4.470 0.014 0.000 0.291 56 S C -0.589 173.567 174.600 -0.739 0.000 1.061 56 S CA 0.229 57.971 58.200 -0.763 0.000 0.923 56 S CB 1.426 64.164 63.200 -0.769 0.000 1.339 56 S HN 0.918 nan 8.310 nan 0.000 0.591 57 V N -0.681 118.671 119.914 -0.937 0.000 3.181 57 V HA 0.652 4.780 4.120 0.014 0.000 0.308 57 V C -0.657 175.183 176.094 -0.423 0.000 1.214 57 V CA -1.154 60.817 62.300 -0.548 0.000 1.053 57 V CB 1.310 32.896 31.823 -0.395 0.000 1.069 57 V HN 0.911 nan 8.190 nan 0.000 0.441 58 K N 0.646 120.795 120.400 -0.418 0.000 2.489 58 K HA 0.085 4.413 4.320 0.014 0.000 0.278 58 K C 1.093 177.605 176.600 -0.148 0.000 1.000 58 K CA 0.618 56.721 56.287 -0.307 0.000 1.012 58 K CB 0.331 32.567 32.500 -0.440 0.000 0.903 58 K HN 0.944 nan 8.250 nan 0.000 0.485 59 Y N 3.318 123.574 120.300 -0.074 0.000 2.228 59 Y HA -0.121 4.438 4.550 0.015 0.000 0.285 59 Y C -1.286 174.576 175.900 -0.064 0.000 1.178 59 Y CA 0.610 58.692 58.100 -0.030 0.000 1.202 59 Y CB -1.668 36.801 38.460 0.015 0.000 0.974 59 Y HN 0.636 nan 8.280 nan 0.000 0.527 60 P HA -0.121 nan 4.420 nan 0.000 0.222 60 P C 0.362 177.280 177.300 -0.638 0.000 1.147 60 P CA 1.438 64.120 63.100 -0.695 0.000 0.790 60 P CB -0.263 30.787 31.700 -1.084 0.000 0.780 61 F N -1.886 118.019 119.950 -0.076 0.000 2.639 61 F HA 0.409 4.942 4.527 0.011 0.000 0.302 61 F C 2.034 177.853 175.800 0.031 0.000 1.097 61 F CA -0.312 57.686 58.000 -0.003 0.000 1.294 61 F CB -0.958 38.051 39.000 0.015 0.000 1.027 61 F HN -0.142 nan 8.300 nan 0.000 0.550 62 A N 0.279 123.155 122.820 0.093 0.000 1.892 62 A HA -0.183 4.145 4.320 0.014 0.000 0.218 62 A C 2.294 179.918 177.584 0.066 0.000 1.188 62 A CA 1.829 53.888 52.037 0.037 0.000 0.631 62 A CB -0.324 18.443 19.000 -0.389 0.000 0.822 62 A HN 0.234 nan 8.150 nan 0.000 0.447 63 E N -0.593 119.619 120.200 0.020 0.000 2.152 63 E HA -0.164 4.194 4.350 0.014 0.000 0.192 63 E C 1.948 178.608 176.600 0.101 0.000 0.983 63 E CA 1.113 57.536 56.400 0.038 0.000 0.818 63 E CB -0.336 29.395 29.700 0.051 0.000 0.758 63 E HN 0.860 nan 8.360 nan 0.000 0.467 64 E N 0.005 120.302 120.200 0.162 0.000 2.051 64 E HA -0.198 4.160 4.350 0.014 0.000 0.192 64 E C 1.905 178.603 176.600 0.162 0.000 0.991 64 E CA 1.130 57.644 56.400 0.188 0.000 0.799 64 E CB -0.216 29.627 29.700 0.238 0.000 0.748 64 E HN 0.241 nan 8.360 nan 0.000 0.449 65 W N 1.395 122.683 121.300 -0.020 0.000 2.335 65 W HA -0.191 4.477 4.660 0.013 0.000 0.311 65 W C 1.802 178.283 176.519 -0.063 0.000 1.213 65 W CA 1.590 58.890 57.345 -0.075 0.000 1.274 65 W CB -0.529 28.905 29.460 -0.045 0.000 1.148 65 W HN 0.078 nan 8.180 nan 0.000 0.498 66 L N 0.155 121.292 121.223 -0.143 0.000 2.083 66 L HA -0.230 4.119 4.340 0.014 0.000 0.209 66 L C 2.631 179.334 176.870 -0.278 0.000 1.083 66 L CA 1.585 56.197 54.840 -0.380 0.000 0.752 66 L CB -1.094 40.804 42.059 -0.268 0.000 0.899 66 L HN -0.120 nan 8.230 nan 0.000 0.433 67 S N -0.354 115.268 115.700 -0.129 0.000 2.368 67 S HA -0.149 4.329 4.470 0.014 0.000 0.225 67 S C 2.043 176.521 174.600 -0.203 0.000 1.030 67 S CA 1.135 59.266 58.200 -0.115 0.000 0.999 67 S CB -0.185 63.053 63.200 0.063 0.000 0.844 67 S HN 0.370 nan 8.310 nan 0.000 0.459 68 R N 0.585 120.981 120.500 -0.172 0.000 2.081 68 R HA -0.003 4.345 4.340 0.014 0.000 0.235 68 R C 2.231 178.355 176.300 -0.293 0.000 1.131 68 R CA 1.357 57.339 56.100 -0.196 0.000 0.960 68 R CB -0.579 29.626 30.300 -0.159 0.000 0.856 68 R HN 0.397 nan 8.270 nan 0.000 0.436 69 I N 0.755 121.101 120.570 -0.373 0.000 2.179 69 I HA -0.265 3.913 4.170 0.014 0.000 0.242 69 I C 2.622 178.459 176.117 -0.467 0.000 1.088 69 I CA 1.368 62.399 61.300 -0.447 0.000 1.357 69 I CB -0.459 37.265 38.000 -0.459 0.000 1.051 69 I HN 0.186 nan 8.210 nan 0.000 0.409 70 A N 0.635 123.229 122.820 -0.376 0.000 2.019 70 A HA -0.137 4.191 4.320 0.014 0.000 0.219 70 A C 2.476 179.865 177.584 -0.325 0.000 1.164 70 A CA 1.736 53.577 52.037 -0.325 0.000 0.644 70 A CB -0.713 18.131 19.000 -0.261 0.000 0.805 70 A HN 0.462 nan 8.150 nan 0.000 0.449 71 A N -1.423 121.196 122.820 -0.334 0.000 2.015 71 A HA -0.086 4.243 4.320 0.014 0.000 0.219 71 A C 2.176 179.546 177.584 -0.357 0.000 1.163 71 A CA 1.571 53.425 52.037 -0.305 0.000 0.646 71 A CB -0.894 17.944 19.000 -0.270 0.000 0.806 71 A HN 0.594 nan 8.150 nan 0.000 0.448 72 C N -2.587 116.400 119.300 -0.522 0.000 2.507 72 C HA 0.332 4.800 4.460 0.014 0.000 0.280 72 C C 1.112 175.687 174.990 -0.691 0.000 1.345 72 C CA 0.145 58.715 59.018 -0.747 0.000 1.736 72 C CB -0.986 25.987 27.740 -1.279 0.000 2.060 72 C HN 0.679 nan 8.230 nan 0.000 0.498 73 C N -0.026 118.887 119.300 -0.645 0.000 3.113 73 C HA 0.457 4.925 4.460 0.014 0.000 0.376 73 C C -2.939 171.878 174.990 -0.289 0.000 1.077 73 C CA -1.244 57.529 59.018 -0.409 0.000 1.253 73 C CB 0.687 28.175 27.740 -0.421 0.000 1.637 73 C HN 0.229 nan 8.230 nan 0.000 0.535 74 P HA 0.140 nan 4.420 nan 0.000 0.266 74 P C 0.843 178.057 177.300 -0.143 0.000 1.195 74 P CA 0.286 63.291 63.100 -0.158 0.000 0.768 74 P CB 0.465 32.099 31.700 -0.111 0.000 0.838 75 L N 1.977 123.093 121.223 -0.177 0.000 2.079 75 L HA -0.200 4.148 4.340 0.014 0.000 0.210 75 L C 1.763 178.585 176.870 -0.079 0.000 1.081 75 L CA 1.752 56.481 54.840 -0.185 0.000 0.752 75 L CB -0.838 40.987 42.059 -0.390 0.000 0.896 75 L HN 0.461 nan 8.230 nan 0.000 0.433 76 D N -0.275 120.074 120.400 -0.086 0.000 2.371 76 D HA -0.175 4.474 4.640 0.014 0.000 0.221 76 D C 1.609 177.891 176.300 -0.031 0.000 0.986 76 D CA 0.962 54.933 54.000 -0.048 0.000 0.899 76 D CB -0.145 40.621 40.800 -0.056 0.000 0.902 76 D HN 0.235 nan 8.370 nan 0.000 0.530 77 K N -0.310 120.073 120.400 -0.029 0.000 2.367 77 K HA 0.149 4.477 4.320 0.014 0.000 0.194 77 K C 0.212 176.816 176.600 0.006 0.000 1.027 77 K CA -0.403 55.874 56.287 -0.017 0.000 1.075 77 K CB 0.751 33.240 32.500 -0.018 0.000 0.845 77 K HN 0.129 nan 8.250 nan 0.000 0.529 78 I N 2.393 122.985 120.570 0.037 0.000 2.587 78 I HA -0.069 4.109 4.170 0.014 0.000 0.284 78 I C 1.322 177.390 176.117 -0.082 0.000 1.134 78 I CA 0.535 61.863 61.300 0.046 0.000 1.410 78 I CB 0.934 39.020 38.000 0.144 0.000 1.392 78 I HN 0.008 nan 8.210 nan 0.000 0.545 79 K N 6.558 126.856 120.400 -0.171 0.000 2.202 79 K HA 0.055 4.383 4.320 0.014 0.000 0.201 79 K C -0.509 175.694 176.600 -0.662 0.000 1.051 79 K CA 1.266 57.294 56.287 -0.432 0.000 0.977 79 K CB 0.227 32.412 32.500 -0.524 0.000 0.792 79 K HN 0.408 nan 8.250 nan 0.000 0.469 80 Y N -0.577 119.637 120.300 -0.143 0.000 2.442 80 Y HA 0.476 5.035 4.550 0.013 0.000 0.344 80 Y C -1.065 174.656 175.900 -0.298 0.000 0.976 80 Y CA -1.405 56.572 58.100 -0.204 0.000 1.040 80 Y CB 2.330 40.731 38.460 -0.099 0.000 1.228 80 Y HN -0.387 nan 8.280 nan 0.000 0.451 81 V N 4.218 123.960 119.914 -0.286 0.000 2.350 81 V HA 0.390 4.518 4.120 0.014 0.000 0.285 81 V C -0.555 175.498 176.094 -0.069 0.000 1.014 81 V CA -0.917 61.198 62.300 -0.309 0.000 0.831 81 V CB 1.337 32.751 31.823 -0.682 0.000 1.000 81 V HN 0.553 nan 8.190 nan 0.000 0.433 82 V N 6.327 126.253 119.914 0.020 0.000 2.432 82 V HA 0.449 4.577 4.120 0.014 0.000 0.275 82 V C 0.131 176.307 176.094 0.137 0.000 1.043 82 V CA -0.274 62.080 62.300 0.091 0.000 0.925 82 V CB 1.427 33.314 31.823 0.107 0.000 0.985 82 V HN 0.702 nan 8.190 nan 0.000 0.466 83 M N 4.494 124.202 119.600 0.181 0.000 2.114 83 M HA 0.413 4.902 4.480 0.014 0.000 0.332 83 M C 0.523 176.947 176.300 0.206 0.000 1.014 83 M CA -0.032 55.391 55.300 0.206 0.000 0.956 83 M CB 0.721 33.475 32.600 0.257 0.000 1.551 83 M HN 0.576 nan 8.290 nan 0.000 0.427 84 N N 0.841 119.673 118.700 0.219 0.000 2.424 84 N HA -0.015 4.734 4.740 0.014 0.000 0.178 84 N C -0.463 175.220 175.510 0.288 0.000 1.060 84 N CA 0.386 53.584 53.050 0.247 0.000 0.901 84 N CB 0.396 39.035 38.487 0.253 0.000 0.979 84 N HN 0.545 nan 8.380 nan 0.000 0.451 85 H N -1.641 117.519 119.070 0.150 0.000 3.121 85 H HA 0.454 5.018 4.556 0.013 0.000 0.337 85 H C -1.041 174.419 175.328 0.221 0.000 1.198 85 H CA -0.901 55.242 56.048 0.158 0.000 1.274 85 H CB 0.770 30.582 29.762 0.085 0.000 1.954 85 H HN -0.100 nan 8.280 nan 0.000 0.531 86 A N 3.438 126.324 122.820 0.109 0.000 2.308 86 A HA 0.133 4.461 4.320 0.014 0.000 0.217 86 A C 0.770 178.426 177.584 0.120 0.000 1.216 86 A CA 0.028 52.200 52.037 0.227 0.000 0.864 86 A CB -0.278 18.953 19.000 0.385 0.000 0.902 86 A HN 0.671 nan 8.150 nan 0.000 0.499 87 E N -0.199 119.680 120.200 -0.535 0.000 2.442 87 E HA 0.184 4.542 4.350 0.014 0.000 0.262 87 E C 1.520 178.079 176.600 -0.067 0.000 1.004 87 E CA 0.249 56.322 56.400 -0.546 0.000 0.928 87 E CB 0.624 29.637 29.700 -1.146 0.000 0.937 87 E HN 0.264 nan 8.360 nan 0.000 0.446 88 G N 4.106 112.976 108.800 0.117 0.000 2.469 88 G HA2 -0.342 3.626 3.960 0.014 0.000 0.220 88 G HA3 -0.342 3.626 3.960 0.014 0.000 0.220 88 G C 1.026 175.874 174.900 -0.086 0.000 1.136 88 G CA 1.147 46.346 45.100 0.166 0.000 0.759 88 G HN 0.817 nan 8.290 nan 0.000 0.562 89 D N 0.053 120.340 120.400 -0.188 0.000 2.263 89 D HA -0.136 4.512 4.640 0.014 0.000 0.208 89 D C 1.304 177.096 176.300 -0.848 0.000 0.971 89 D CA 1.023 54.663 54.000 -0.600 0.000 0.867 89 D CB -0.651 39.892 40.800 -0.428 0.000 0.929 89 D HN 0.480 nan 8.370 nan 0.000 0.492 90 H N -0.915 118.060 119.070 -0.158 0.000 2.672 90 H HA 0.630 5.194 4.556 0.014 0.000 0.277 90 H C 0.845 176.044 175.328 -0.215 0.000 1.074 90 H CA 0.521 56.465 56.048 -0.173 0.000 1.173 90 H CB 1.186 30.926 29.762 -0.037 0.000 1.558 90 H HN 0.352 nan 8.280 nan 0.000 0.539 91 A N 0.419 123.131 122.820 -0.180 0.000 2.334 91 A HA 0.024 4.352 4.320 0.014 0.000 0.184 91 A C 1.999 179.244 177.584 -0.565 0.000 1.594 91 A CA 0.505 52.390 52.037 -0.253 0.000 1.162 91 A CB -0.056 18.934 19.000 -0.016 0.000 1.426 91 A HN 0.220 nan 8.150 nan 0.000 0.494 92 S N 0.232 115.673 115.700 -0.431 0.000 2.481 92 S HA -0.066 4.413 4.470 0.014 0.000 0.231 92 S C 1.652 176.146 174.600 -0.177 0.000 0.996 92 S CA 1.467 59.407 58.200 -0.434 0.000 0.942 92 S CB -0.435 62.840 63.200 0.125 0.000 0.768 92 S HN 0.302 nan 8.310 nan 0.000 0.520 93 S N 1.982 117.610 115.700 -0.119 0.000 2.442 93 S HA 0.118 4.596 4.470 0.014 0.000 0.236 93 S C 1.587 176.307 174.600 0.199 0.000 1.007 93 S CA 0.955 59.202 58.200 0.080 0.000 0.965 93 S CB -0.543 62.608 63.200 -0.082 0.000 0.773 93 S HN 0.523 nan 8.310 nan 0.000 0.504 94 L N 1.078 122.290 121.223 -0.018 0.000 2.201 94 L HA -0.078 4.271 4.340 0.014 0.000 0.212 94 L C 2.445 179.399 176.870 0.140 0.000 1.105 94 L CA 0.962 55.867 54.840 0.109 0.000 0.775 94 L CB -0.475 41.533 42.059 -0.085 0.000 0.913 94 L HN 0.280 nan 8.230 nan 0.000 0.440 95 K N 0.443 120.848 120.400 0.008 0.000 2.034 95 K HA -0.252 4.076 4.320 0.014 0.000 0.214 95 K C 1.527 178.226 176.600 0.164 0.000 1.051 95 K CA 2.208 58.563 56.287 0.113 0.000 0.931 95 K CB 0.035 32.598 32.500 0.105 0.000 0.715 95 K HN 0.235 nan 8.250 nan 0.000 0.446 96 D N -1.558 118.895 120.400 0.089 0.000 2.327 96 D HA -0.002 4.647 4.640 0.014 0.000 0.205 96 D C 0.944 177.113 176.300 -0.218 0.000 0.989 96 D CA 0.910 54.838 54.000 -0.120 0.000 0.873 96 D CB 0.284 40.889 40.800 -0.326 0.000 0.955 96 D HN 0.402 nan 8.370 nan 0.000 0.515 97 H N -1.627 117.548 119.070 0.175 0.000 2.893 97 H HA 0.081 4.645 4.556 0.014 0.000 0.270 97 H C 1.203 176.655 175.328 0.207 0.000 1.095 97 H CA -0.131 56.016 56.048 0.164 0.000 1.186 97 H CB 0.079 29.985 29.762 0.241 0.000 1.562 97 H HN 0.157 nan 8.280 nan 0.000 0.536 98 Y N -1.003 119.460 120.300 0.272 0.000 2.293 98 Y HA -0.143 4.415 4.550 0.013 0.000 0.291 98 Y C 1.768 177.877 175.900 0.348 0.000 1.137 98 Y CA 1.076 59.395 58.100 0.365 0.000 1.202 98 Y CB -0.501 37.937 38.460 -0.036 0.000 0.990 98 Y HN 0.199 nan 8.280 nan 0.000 0.537 99 H N 1.537 120.176 119.070 -0.719 0.000 2.518 99 H HA -0.057 4.507 4.556 0.014 0.000 0.292 99 H C 1.515 176.737 175.328 -0.175 0.000 1.068 99 H CA 1.346 57.094 56.048 -0.499 0.000 1.275 99 H CB 0.094 29.536 29.762 -0.533 0.000 1.375 99 H HN 0.553 nan 8.280 nan 0.000 0.563 100 K N 0.129 120.499 120.400 -0.050 0.000 2.283 100 K HA -0.063 4.265 4.320 0.014 0.000 0.202 100 K C 0.022 176.419 176.600 -0.338 0.000 1.048 100 K CA 0.411 56.561 56.287 -0.229 0.000 0.948 100 K CB 0.059 32.353 32.500 -0.343 0.000 0.742 100 K HN 0.080 nan 8.250 nan 0.000 0.458 101 F N 1.759 121.729 119.950 0.034 0.000 2.605 101 F HA 0.077 4.612 4.527 0.013 0.000 0.352 101 F C 1.398 177.194 175.800 -0.008 0.000 1.236 101 F CA -0.120 57.868 58.000 -0.019 0.000 1.267 101 F CB -0.079 38.893 39.000 -0.046 0.000 1.632 101 F HN -0.061 nan 8.300 nan 0.000 0.639 102 T N -0.784 113.812 114.554 0.070 0.000 2.699 102 T HA -0.226 4.132 4.350 0.014 0.000 0.268 102 T C 1.541 176.271 174.700 0.050 0.000 1.036 102 T CA 1.478 63.607 62.100 0.049 0.000 1.147 102 T CB -0.075 68.790 68.868 -0.005 0.000 0.862 102 T HN 0.400 nan 8.240 nan 0.000 0.446 103 N N 0.859 119.573 118.700 0.024 0.000 2.203 103 N HA 0.393 5.142 4.740 0.014 0.000 0.207 103 N C 0.067 175.532 175.510 -0.075 0.000 1.130 103 N CA -0.073 52.965 53.050 -0.020 0.000 0.861 103 N CB 0.470 38.934 38.487 -0.038 0.000 1.005 103 N HN 0.400 nan 8.380 nan 0.000 0.507 104 A N 0.374 123.151 122.820 -0.072 0.000 2.322 104 A HA 0.554 4.882 4.320 0.014 0.000 0.269 104 A C 0.234 177.663 177.584 -0.258 0.000 1.094 104 A CA 0.092 51.986 52.037 -0.238 0.000 0.807 104 A CB 0.523 19.304 19.000 -0.365 0.000 1.047 104 A HN 0.032 nan 8.150 nan 0.000 0.487 105 T N 1.740 116.114 114.554 -0.299 0.000 2.797 105 T HA 0.514 4.872 4.350 0.014 0.000 0.279 105 T C -0.778 173.776 174.700 -0.244 0.000 0.991 105 T CA 0.117 62.127 62.100 -0.150 0.000 0.979 105 T CB 0.282 69.176 68.868 0.044 0.000 0.943 105 T HN 0.326 nan 8.240 nan 0.000 0.444 106 F N 2.338 122.200 119.950 -0.146 0.000 2.424 106 F HA 0.437 4.972 4.527 0.013 0.000 0.356 106 F C 0.272 176.105 175.800 0.054 0.000 1.110 106 F CA -0.619 57.297 58.000 -0.140 0.000 1.161 106 F CB 0.852 39.551 39.000 -0.502 0.000 1.115 106 F HN 0.158 nan 8.300 nan 0.000 0.507 107 V N 4.053 124.063 119.914 0.160 0.000 2.384 107 V HA 0.629 4.757 4.120 0.014 0.000 0.287 107 V C -0.236 175.849 176.094 -0.015 0.000 1.020 107 V CA -0.656 61.648 62.300 0.007 0.000 0.850 107 V CB 1.032 32.777 31.823 -0.129 0.000 0.987 107 V HN 1.046 nan 8.190 nan 0.000 0.436 108 C N 1.537 120.788 119.300 -0.082 0.000 3.259 108 C HA 0.769 5.237 4.460 0.014 0.000 0.344 108 C C 0.289 175.179 174.990 -0.167 0.000 1.401 108 C CA -0.307 58.661 59.018 -0.084 0.000 1.219 108 C CB 1.129 28.935 27.740 0.110 0.000 1.521 108 C HN 0.891 nan 8.230 nan 0.000 0.455 109 T N -0.793 113.686 114.554 -0.126 0.000 2.788 109 T HA 0.334 4.693 4.350 0.014 0.000 0.287 109 T C 0.849 175.462 174.700 -0.146 0.000 1.007 109 T CA 0.362 62.383 62.100 -0.131 0.000 1.005 109 T CB 0.815 69.636 68.868 -0.079 0.000 1.012 109 T HN 1.057 nan 8.240 nan 0.000 0.530 110 K N 0.728 121.035 120.400 -0.154 0.000 2.057 110 K HA -0.073 4.255 4.320 0.014 0.000 0.207 110 K C 2.155 178.615 176.600 -0.234 0.000 1.049 110 K CA 1.644 57.817 56.287 -0.191 0.000 0.931 110 K CB -0.612 31.795 32.500 -0.154 0.000 0.714 110 K HN 0.621 nan 8.250 nan 0.000 0.440 111 K N 0.168 120.434 120.400 -0.224 0.000 2.057 111 K HA -0.100 4.228 4.320 0.014 0.000 0.207 111 K C 2.208 178.556 176.600 -0.420 0.000 1.049 111 K CA 1.613 57.691 56.287 -0.347 0.000 0.931 111 K CB -1.083 31.249 32.500 -0.280 0.000 0.714 111 K HN 0.322 nan 8.250 nan 0.000 0.440 112 C N 0.789 119.968 119.300 -0.201 0.000 2.432 112 C HA -0.072 4.397 4.460 0.014 0.000 0.277 112 C C 2.722 177.656 174.990 -0.093 0.000 1.249 112 C CA 1.380 60.360 59.018 -0.063 0.000 1.725 112 C CB -0.888 26.885 27.740 0.055 0.000 2.028 112 C HN 0.686 nan 8.230 nan 0.000 0.477 113 Q N 0.317 119.988 119.800 -0.216 0.000 2.061 113 Q HA -0.256 4.092 4.340 0.014 0.000 0.204 113 Q C 2.068 177.813 176.000 -0.424 0.000 0.984 113 Q CA 2.188 57.704 55.803 -0.477 0.000 0.846 113 Q CB -0.310 27.975 28.738 -0.754 0.000 0.902 113 Q HN 0.745 nan 8.270 nan 0.000 0.421 114 E N -0.647 119.349 120.200 -0.340 0.000 2.097 114 E HA -0.232 4.126 4.350 0.014 0.000 0.196 114 E C 1.936 178.489 176.600 -0.077 0.000 1.000 114 E CA 1.651 57.910 56.400 -0.235 0.000 0.804 114 E CB -0.202 29.356 29.700 -0.237 0.000 0.740 114 E HN 0.624 nan 8.360 nan 0.000 0.454 115 H N 0.043 119.042 119.070 -0.117 0.000 2.363 115 H HA -0.020 4.544 4.556 0.014 0.000 0.301 115 H C 2.343 177.617 175.328 -0.090 0.000 1.074 115 H CA 0.540 56.534 56.048 -0.092 0.000 1.354 115 H CB 0.097 29.849 29.762 -0.017 0.000 1.397 115 H HN 0.062 nan 8.280 nan 0.000 0.516 116 L N 0.873 122.167 121.223 0.120 0.000 2.012 116 L HA -0.224 4.124 4.340 0.014 0.000 0.210 116 L C 2.335 179.264 176.870 0.098 0.000 1.073 116 L CA 1.452 56.414 54.840 0.203 0.000 0.748 116 L CB -0.261 41.989 42.059 0.318 0.000 0.891 116 L HN 0.234 nan 8.230 nan 0.000 0.431 117 K N 0.007 120.406 120.400 -0.001 0.000 2.057 117 K HA -0.130 4.198 4.320 0.014 0.000 0.207 117 K C 2.049 178.614 176.600 -0.058 0.000 1.049 117 K CA 1.267 57.541 56.287 -0.022 0.000 0.931 117 K CB -0.145 32.294 32.500 -0.102 0.000 0.714 117 K HN 0.254 nan 8.250 nan 0.000 0.440 118 I N 0.905 121.420 120.570 -0.092 0.000 2.315 118 I HA -0.257 3.921 4.170 0.014 0.000 0.248 118 I C 2.044 178.050 176.117 -0.186 0.000 1.117 118 I CA 1.115 62.347 61.300 -0.115 0.000 1.404 118 I CB -0.100 37.837 38.000 -0.106 0.000 1.071 118 I HN 0.114 nan 8.210 nan 0.000 0.419 119 L N -1.060 119.958 121.223 -0.343 0.000 2.179 119 L HA -0.152 4.196 4.340 0.014 0.000 0.208 119 L C 1.561 178.136 176.870 -0.491 0.000 1.096 119 L CA 1.237 55.687 54.840 -0.650 0.000 0.779 119 L CB -0.122 41.130 42.059 -1.345 0.000 0.922 119 L HN 0.267 nan 8.230 nan 0.000 0.443 120 Y N -2.194 118.105 120.300 -0.002 0.000 2.459 120 Y HA 0.374 4.932 4.550 0.013 0.000 0.271 120 Y C 1.514 177.390 175.900 -0.039 0.000 1.063 120 Y CA -0.015 58.076 58.100 -0.014 0.000 1.216 120 Y CB 0.336 38.788 38.460 -0.014 0.000 1.335 120 Y HN 0.081 nan 8.280 nan 0.000 0.550 121 G N 0.960 109.803 108.800 0.071 0.000 4.933 121 G HA2 -0.365 3.603 3.960 0.014 0.000 0.285 121 G HA3 -0.365 3.603 3.960 0.014 0.000 0.285 121 G C 0.678 175.553 174.900 -0.042 0.000 1.596 121 G CA 0.024 45.138 45.100 0.023 0.000 1.081 121 G HN 0.111 nan 8.290 nan 0.000 0.710 122 M N 0.530 119.988 119.600 -0.237 0.000 2.253 122 M HA -0.209 4.279 4.480 0.014 0.000 0.199 122 M C 0.938 177.049 176.300 -0.315 0.000 0.342 122 M CA 1.386 56.221 55.300 -0.777 0.000 0.417 122 M CB -1.095 31.072 32.600 -0.723 0.000 1.338 122 M HN 0.610 nan 8.290 nan 0.000 0.920 123 E N 0.665 120.834 120.200 -0.052 0.000 2.153 123 E HA -0.124 4.234 4.350 0.014 0.000 0.194 123 E C 2.230 178.919 176.600 0.147 0.000 0.988 123 E CA 2.202 58.655 56.400 0.090 0.000 0.811 123 E CB -0.030 29.740 29.700 0.117 0.000 0.746 123 E HN 0.763 nan 8.360 nan 0.000 0.466 124 K N 0.172 120.698 120.400 0.211 0.000 2.410 124 K HA 0.568 4.897 4.320 0.014 0.000 0.200 124 K C 0.619 177.351 176.600 0.220 0.000 1.023 124 K CA 0.473 56.924 56.287 0.274 0.000 1.149 124 K CB -0.207 32.559 32.500 0.443 0.000 0.859 124 K HN 0.221 nan 8.250 nan 0.000 0.514 125 A N 0.898 123.722 122.820 0.006 0.000 2.483 125 A HA 0.453 4.781 4.320 0.014 0.000 0.238 125 A C 0.371 177.804 177.584 -0.252 0.000 1.070 125 A CA 0.252 52.144 52.037 -0.243 0.000 0.770 125 A CB -0.008 18.384 19.000 -1.013 0.000 1.008 125 A HN 0.320 nan 8.150 nan 0.000 0.497 126 T N 2.407 116.866 114.554 -0.158 0.000 2.767 126 T HA 0.418 4.776 4.350 0.014 0.000 0.288 126 T C -0.755 173.854 174.700 -0.153 0.000 0.963 126 T CA 0.319 62.382 62.100 -0.062 0.000 1.019 126 T CB 0.112 69.002 68.868 0.036 0.000 0.923 126 T HN 0.562 nan 8.240 nan 0.000 0.468 127 W N 2.657 124.035 121.300 0.130 0.000 2.627 127 W HA 0.678 5.346 4.660 0.013 0.000 0.339 127 W C -0.616 175.933 176.519 0.050 0.000 1.058 127 W CA -1.038 56.367 57.345 0.101 0.000 1.223 127 W CB 1.107 30.592 29.460 0.042 0.000 1.389 127 W HN 0.337 nan 8.180 nan 0.000 0.541 128 L N 4.770 126.148 121.223 0.258 0.000 2.372 128 L HA 0.523 4.871 4.340 0.014 0.000 0.273 128 L C -1.154 175.675 176.870 -0.068 0.000 0.989 128 L CA -0.829 54.047 54.840 0.060 0.000 0.841 128 L CB 0.313 42.366 42.059 -0.009 0.000 1.225 128 L HN 0.202 nan 8.230 nan 0.000 0.414 129 I N 6.356 126.867 120.570 -0.098 0.000 2.396 129 I HA 0.348 4.526 4.170 0.014 0.000 0.289 129 I C 0.397 176.306 176.117 -0.347 0.000 1.056 129 I CA -0.217 60.975 61.300 -0.180 0.000 1.365 129 I CB 1.124 39.051 38.000 -0.121 0.000 1.407 129 I HN 0.469 nan 8.210 nan 0.000 0.509 130 V N 3.869 123.520 119.914 -0.439 0.000 3.019 130 V HA 0.926 5.055 4.120 0.014 0.000 0.317 130 V C -0.615 175.356 176.094 -0.206 0.000 1.094 130 V CA -0.665 61.314 62.300 -0.536 0.000 1.000 130 V CB 2.275 33.483 31.823 -1.025 0.000 1.060 130 V HN 0.771 nan 8.190 nan 0.000 0.443 131 D N -0.074 120.331 120.400 0.008 0.000 2.867 131 D HA 0.297 4.945 4.640 0.014 0.000 0.308 131 D C 0.177 176.600 176.300 0.205 0.000 1.202 131 D CA 0.208 54.259 54.000 0.084 0.000 1.035 131 D CB 0.483 41.325 40.800 0.069 0.000 1.427 131 D HN 0.581 nan 8.370 nan 0.000 0.570 132 D N -0.949 119.544 120.400 0.155 0.000 2.363 132 D HA -0.048 4.601 4.640 0.014 0.000 0.226 132 D C 0.661 177.057 176.300 0.159 0.000 1.020 132 D CA 0.611 54.709 54.000 0.163 0.000 0.892 132 D CB 0.015 40.873 40.800 0.097 0.000 0.900 132 D HN 0.350 nan 8.370 nan 0.000 0.531 133 K N -1.361 119.142 120.400 0.171 0.000 2.374 133 K HA 0.095 4.423 4.320 0.014 0.000 0.202 133 K C -0.384 176.315 176.600 0.165 0.000 1.040 133 K CA -0.450 55.919 56.287 0.137 0.000 1.085 133 K CB 0.439 32.992 32.500 0.088 0.000 0.873 133 K HN 0.038 nan 8.250 nan 0.000 0.539 134 Y N 1.529 121.919 120.300 0.150 0.000 2.335 134 Y HA 0.091 4.649 4.550 0.014 0.000 0.331 134 Y C -0.313 175.719 175.900 0.220 0.000 1.094 134 Y CA 0.246 58.449 58.100 0.172 0.000 1.253 134 Y CB 0.918 39.478 38.460 0.167 0.000 1.203 134 Y HN -0.179 nan 8.280 nan 0.000 0.508 135 T N 8.123 122.664 114.554 -0.022 0.000 2.788 135 T HA 0.276 4.634 4.350 0.014 0.000 0.296 135 T C -1.089 173.696 174.700 0.142 0.000 1.009 135 T CA -0.558 61.592 62.100 0.083 0.000 0.949 135 T CB 0.441 69.295 68.868 -0.024 0.000 0.946 135 T HN 0.462 nan 8.240 nan 0.000 0.453 136 L N 4.134 125.573 121.223 0.360 0.000 2.260 136 L HA 0.467 4.815 4.340 0.014 0.000 0.289 136 L C 0.211 177.130 176.870 0.082 0.000 1.057 136 L CA -0.358 54.652 54.840 0.283 0.000 0.811 136 L CB 0.474 42.697 42.059 0.273 0.000 1.184 136 L HN 0.448 nan 8.230 nan 0.000 0.429 137 K N 5.445 125.886 120.400 0.069 0.000 2.297 137 K HA 0.307 4.635 4.320 0.014 0.000 0.286 137 K C 0.720 177.370 176.600 0.084 0.000 1.053 137 K CA -0.118 56.202 56.287 0.055 0.000 0.940 137 K CB 0.484 33.017 32.500 0.056 0.000 1.019 137 K HN 0.812 nan 8.250 nan 0.000 0.475 138 I N 0.710 121.321 120.570 0.069 0.000 4.081 138 I HA 0.431 4.609 4.170 0.014 0.000 0.333 138 I C 0.549 176.715 176.117 0.082 0.000 1.413 138 I CA -0.220 61.149 61.300 0.116 0.000 1.110 138 I CB 0.732 38.786 38.000 0.090 0.000 1.082 138 I HN 0.857 nan 8.210 nan 0.000 0.402 139 G N 2.132 110.967 108.800 0.058 0.000 2.013 139 G HA2 -0.141 3.827 3.960 0.014 0.000 0.076 139 G HA3 -0.141 3.827 3.960 0.014 0.000 0.076 139 G C 0.363 175.279 174.900 0.027 0.000 1.053 139 G CA -0.062 45.063 45.100 0.042 0.000 1.230 139 G HN 0.065 nan 8.290 nan 0.000 0.431 140 K N 0.845 121.257 120.400 0.019 0.000 2.147 140 K HA 0.026 4.354 4.320 0.014 0.000 0.205 140 K C 1.207 177.808 176.600 0.002 0.000 1.049 140 K CA 0.792 57.086 56.287 0.011 0.000 0.936 140 K CB -0.002 32.505 32.500 0.011 0.000 0.722 140 K HN 0.300 nan 8.250 nan 0.000 0.446 141 R N 0.838 121.338 120.500 -0.001 0.000 2.643 141 R HA 0.201 4.549 4.340 0.014 0.000 0.272 141 R C 0.106 176.396 176.300 -0.017 0.000 0.995 141 R CA -0.329 55.761 56.100 -0.017 0.000 1.032 141 R CB 1.556 31.843 30.300 -0.022 0.000 1.126 141 R HN 0.052 nan 8.270 nan 0.000 0.505 142 T N -1.168 113.363 114.554 -0.040 0.000 2.924 142 T HA 0.644 5.003 4.350 0.014 0.000 0.291 142 T C -0.401 174.244 174.700 -0.092 0.000 1.045 142 T CA -0.921 61.154 62.100 -0.041 0.000 1.015 142 T CB 1.120 69.971 68.868 -0.027 0.000 1.103 142 T HN 0.259 nan 8.240 nan 0.000 0.496 143 L N 1.576 122.733 121.223 -0.110 0.000 2.386 143 L HA 0.632 4.980 4.340 0.014 0.000 0.271 143 L C -0.150 176.450 176.870 -0.450 0.000 0.993 143 L CA -1.168 53.507 54.840 -0.275 0.000 0.819 143 L CB 2.109 43.999 42.059 -0.282 0.000 1.294 143 L HN 0.558 nan 8.230 nan 0.000 0.414 144 K N 2.232 122.325 120.400 -0.512 0.000 2.238 144 K HA 0.691 5.020 4.320 0.014 0.000 0.239 144 K C -1.261 174.882 176.600 -0.761 0.000 0.987 144 K CA -0.639 55.394 56.287 -0.423 0.000 0.857 144 K CB 2.322 34.842 32.500 0.033 0.000 1.154 144 K HN 0.206 nan 8.250 nan 0.000 0.439 145 F N 0.867 120.931 119.950 0.189 0.000 2.539 145 F HA 0.474 5.009 4.527 0.013 0.000 0.318 145 F C 0.057 175.940 175.800 0.138 0.000 1.135 145 F CA -0.756 57.342 58.000 0.163 0.000 0.915 145 F CB 1.249 40.316 39.000 0.111 0.000 1.176 145 F HN 0.161 nan 8.300 nan 0.000 0.440 146 I N 4.904 125.637 120.570 0.271 0.000 2.428 146 I HA 0.324 4.502 4.170 0.014 0.000 0.279 146 I C -2.578 173.557 176.117 0.031 0.000 1.040 146 I CA -2.094 59.290 61.300 0.140 0.000 1.171 146 I CB 1.409 39.495 38.000 0.143 0.000 1.312 146 I HN 0.247 nan 8.210 nan 0.000 0.470 147 P HA 0.003 nan 4.420 nan 0.000 0.267 147 P C -0.116 177.085 177.300 -0.165 0.000 1.205 147 P CA -0.032 63.038 63.100 -0.049 0.000 0.765 147 P CB 0.667 32.355 31.700 -0.021 0.000 0.828 148 V N 1.775 121.540 119.914 -0.249 0.000 2.361 148 V HA 0.364 4.492 4.120 0.014 0.000 0.252 148 V C -2.510 173.456 176.094 -0.214 0.000 0.986 148 V CA -2.615 59.494 62.300 -0.319 0.000 1.033 148 V CB 0.572 32.010 31.823 -0.641 0.000 1.282 148 V HN 0.345 nan 8.190 nan 0.000 0.514 149 P HA 0.210 nan 4.420 nan 0.000 0.265 149 P C 0.699 177.897 177.300 -0.170 0.000 1.193 149 P CA 0.477 63.506 63.100 -0.120 0.000 0.765 149 P CB 1.124 32.776 31.700 -0.080 0.000 0.823 150 L N -0.115 120.973 121.223 -0.225 0.000 3.717 150 L HA -0.220 4.128 4.340 0.014 0.000 0.414 150 L C 0.234 176.654 176.870 -0.750 0.000 1.228 150 L CA 0.305 54.849 54.840 -0.494 0.000 0.918 150 L CB -1.427 40.422 42.059 -0.350 0.000 1.865 150 L HN 0.389 nan 8.230 nan 0.000 0.922 151 L N -0.236 120.739 121.223 -0.413 0.000 2.594 151 L HA 0.314 4.663 4.340 0.014 0.000 0.245 151 L C 0.907 177.712 176.870 -0.109 0.000 1.460 151 L CA 0.130 54.823 54.840 -0.246 0.000 0.865 151 L CB 0.238 42.209 42.059 -0.146 0.000 1.131 151 L HN 0.307 nan 8.230 nan 0.000 0.506 152 H N -1.586 117.362 119.070 -0.204 0.000 2.755 152 H HA 0.352 4.917 4.556 0.014 0.000 0.273 152 H C -0.334 174.960 175.328 -0.057 0.000 1.055 152 H CA -0.543 55.314 56.048 -0.318 0.000 1.191 152 H CB 0.063 29.848 29.762 0.038 0.000 1.536 152 H HN 0.257 nan 8.280 nan 0.000 0.529 153 W N 1.088 122.023 121.300 -0.609 0.000 2.655 153 W HA 0.367 5.036 4.660 0.014 0.000 0.358 153 W C -1.861 174.556 176.519 -0.170 0.000 1.100 153 W CA -3.082 54.083 57.345 -0.300 0.000 1.195 153 W CB 1.161 30.569 29.460 -0.087 0.000 1.403 153 W HN -0.118 nan 8.180 nan 0.000 0.589 154 P HA -0.195 nan 4.420 nan 0.000 0.217 154 P C 0.625 177.965 177.300 0.067 0.000 1.148 154 P CA 2.167 65.298 63.100 0.051 0.000 0.828 154 P CB 0.211 31.956 31.700 0.075 0.000 0.783 155 D N -2.586 117.936 120.400 0.204 0.000 2.340 155 D HA 0.002 4.651 4.640 0.014 0.000 0.220 155 D C 0.127 176.528 176.300 0.167 0.000 1.039 155 D CA 0.014 54.106 54.000 0.155 0.000 0.866 155 D CB -0.615 40.351 40.800 0.277 0.000 0.913 155 D HN -0.086 nan 8.370 nan 0.000 0.523 156 S N 0.177 115.947 115.700 0.118 0.000 2.549 156 S HA 0.327 4.805 4.470 0.014 0.000 0.286 156 S C 0.046 174.629 174.600 -0.027 0.000 1.314 156 S CA -0.154 58.040 58.200 -0.010 0.000 1.062 156 S CB 0.856 63.938 63.200 -0.196 0.000 0.865 156 S HN 0.281 nan 8.310 nan 0.000 0.498 157 T N 3.220 117.804 114.554 0.050 0.000 2.900 157 T HA 0.587 4.946 4.350 0.014 0.000 0.303 157 T C -1.123 173.754 174.700 0.295 0.000 1.142 157 T CA -0.559 61.595 62.100 0.090 0.000 1.007 157 T CB 0.673 69.650 68.868 0.182 0.000 1.156 157 T HN 0.284 nan 8.240 nan 0.000 0.490 158 F N 1.208 121.263 119.950 0.175 0.000 2.470 158 F HA 0.674 5.209 4.527 0.013 0.000 0.329 158 F C 0.834 176.781 175.800 0.244 0.000 1.072 158 F CA -1.259 56.866 58.000 0.209 0.000 0.989 158 F CB 1.557 40.672 39.000 0.192 0.000 1.193 158 F HN 0.377 nan 8.300 nan 0.000 0.481 159 T N 2.118 116.954 114.554 0.469 0.000 2.807 159 T HA 0.382 4.740 4.350 0.014 0.000 0.279 159 T C -1.705 173.205 174.700 0.350 0.000 0.993 159 T CA -0.431 61.853 62.100 0.307 0.000 0.970 159 T CB 1.000 70.017 68.868 0.249 0.000 0.950 159 T HN 0.399 nan 8.240 nan 0.000 0.441 160 Y N 2.224 122.541 120.300 0.028 0.000 2.376 160 Y HA 0.555 5.113 4.550 0.013 0.000 0.340 160 Y C -0.654 175.238 175.900 -0.012 0.000 0.965 160 Y CA -1.669 56.445 58.100 0.024 0.000 1.078 160 Y CB 1.157 39.626 38.460 0.015 0.000 1.193 160 Y HN 0.783 nan 8.280 nan 0.000 0.452 161 C N 10.317 129.198 119.300 -0.699 0.000 2.239 161 C HA 0.483 4.951 4.460 0.014 0.000 0.323 161 C C -1.648 172.778 174.990 -0.941 0.000 1.205 161 C CA -2.281 56.386 59.018 -0.584 0.000 1.584 161 C CB 0.140 27.759 27.740 -0.202 0.000 2.201 161 C HN 0.845 nan 8.230 nan 0.000 0.475 162 P HA -0.062 nan 4.420 nan 0.000 0.219 162 P C 1.037 178.229 177.300 -0.179 0.000 1.150 162 P CA 1.405 64.273 63.100 -0.386 0.000 0.814 162 P CB 0.308 31.972 31.700 -0.061 0.000 0.787 163 E N -0.475 119.635 120.200 -0.149 0.000 2.072 163 E HA -0.121 4.237 4.350 0.014 0.000 0.190 163 E C 1.258 177.824 176.600 -0.057 0.000 0.982 163 E CA 1.181 57.538 56.400 -0.071 0.000 0.803 163 E CB -0.687 28.984 29.700 -0.049 0.000 0.755 163 E HN 0.245 nan 8.360 nan 0.000 0.453 164 D N -0.467 119.883 120.400 -0.083 0.000 2.360 164 D HA 0.046 4.695 4.640 0.014 0.000 0.210 164 D C -0.253 176.048 176.300 0.002 0.000 1.047 164 D CA 0.152 54.140 54.000 -0.021 0.000 0.854 164 D CB 0.464 41.253 40.800 -0.018 0.000 0.936 164 D HN -0.109 nan 8.370 nan 0.000 0.514 165 K N 0.252 120.593 120.400 -0.099 0.000 3.161 165 K HA -0.179 4.149 4.320 0.014 0.000 0.270 165 K C -0.417 176.186 176.600 0.005 0.000 1.115 165 K CA 0.348 56.621 56.287 -0.024 0.000 0.789 165 K CB -2.366 30.138 32.500 0.007 0.000 1.256 165 K HN 0.326 nan 8.250 nan 0.000 0.492 166 I N 0.878 121.357 120.570 -0.152 0.000 2.359 166 I HA 0.258 4.436 4.170 0.014 0.000 0.294 166 I C 0.329 176.315 176.117 -0.218 0.000 0.987 166 I CA -1.176 59.991 61.300 -0.222 0.000 1.225 166 I CB 1.189 38.887 38.000 -0.502 0.000 1.366 166 I HN -0.009 nan 8.210 nan 0.000 0.466 167 L N 7.515 128.636 121.223 -0.171 0.000 2.280 167 L HA 0.478 4.826 4.340 0.014 0.000 0.287 167 L C -1.109 175.580 176.870 -0.302 0.000 1.023 167 L CA 0.091 54.880 54.840 -0.085 0.000 0.819 167 L CB 0.369 42.382 42.059 -0.077 0.000 1.212 167 L HN 0.258 nan 8.230 nan 0.000 0.420 168 F N 3.760 123.692 119.950 -0.031 0.000 2.405 168 F HA 0.217 4.752 4.527 0.013 0.000 0.358 168 F C 1.509 177.288 175.800 -0.036 0.000 1.151 168 F CA 0.036 58.007 58.000 -0.049 0.000 1.161 168 F CB 0.656 39.662 39.000 0.009 0.000 1.245 168 F HN 0.685 nan 8.300 nan 0.000 0.545 169 S N 1.406 117.098 115.700 -0.014 0.000 2.575 169 S HA 0.032 4.511 4.470 0.014 0.000 0.215 169 S C 1.104 175.738 174.600 0.056 0.000 0.966 169 S CA 0.129 58.137 58.200 -0.320 0.000 0.911 169 S CB -0.451 62.522 63.200 -0.378 0.000 0.780 169 S HN 0.827 nan 8.310 nan 0.000 0.514 170 N N 1.885 120.680 118.700 0.159 0.000 1.222 170 N HA -0.285 4.463 4.740 0.014 0.000 0.134 170 N C -0.179 175.378 175.510 0.078 0.000 0.787 170 N CA 1.974 55.075 53.050 0.086 0.000 0.929 170 N CB -1.608 36.953 38.487 0.123 0.000 1.170 170 N HN 0.273 nan 8.380 nan 0.000 0.541 171 D N 0.751 121.222 120.400 0.118 0.000 2.178 171 D HA 0.032 4.680 4.640 0.014 0.000 0.201 171 D C 0.898 177.324 176.300 0.210 0.000 0.980 171 D CA 1.349 55.512 54.000 0.272 0.000 0.842 171 D CB -1.012 40.044 40.800 0.425 0.000 0.948 171 D HN 0.522 nan 8.370 nan 0.000 0.472 172 G N -0.630 108.350 108.800 0.301 0.000 2.321 172 G HA2 0.074 4.042 3.960 0.014 0.000 0.237 172 G HA3 0.074 4.042 3.960 0.014 0.000 0.237 172 G C -0.019 175.111 174.900 0.383 0.000 1.282 172 G CA -0.290 45.001 45.100 0.318 0.000 0.886 172 G HN 0.231 nan 8.290 nan 0.000 0.528 173 F N -0.714 119.415 119.950 0.298 0.000 2.914 173 F HA -0.210 4.325 4.527 0.013 0.000 0.304 173 F C 1.763 177.734 175.800 0.284 0.000 0.712 173 F CA 0.826 58.992 58.000 0.278 0.000 1.211 173 F CB -1.558 37.577 39.000 0.224 0.000 1.515 173 F HN 0.834 nan 8.300 nan 0.000 0.350 174 G N -0.301 108.474 108.800 -0.042 0.000 2.572 174 G HA2 0.574 4.542 3.960 0.014 0.000 0.261 174 G HA3 0.574 4.542 3.960 0.014 0.000 0.261 174 G C -0.499 174.122 174.900 -0.464 0.000 1.197 174 G CA -0.252 44.687 45.100 -0.268 0.000 0.870 174 G HN 0.178 nan 8.290 nan 0.000 0.548 175 Q N -0.655 119.001 119.800 -0.240 0.000 2.340 175 Q HA 0.305 4.653 4.340 0.014 0.000 0.276 175 Q C -1.150 174.791 176.000 -0.098 0.000 1.048 175 Q CA -0.853 54.862 55.803 -0.145 0.000 0.832 175 Q CB 1.497 30.287 28.738 0.086 0.000 1.373 175 Q HN 0.564 nan 8.270 nan 0.000 0.409 176 H N 2.182 121.287 119.070 0.059 0.000 3.224 176 H HA 0.194 4.759 4.556 0.015 0.000 0.265 176 H C -1.153 174.245 175.328 0.116 0.000 1.461 176 H CA 0.233 56.274 56.048 -0.012 0.000 1.509 176 H CB -0.158 29.505 29.762 -0.164 0.000 1.686 176 H HN 0.465 nan 8.280 nan 0.000 0.514 177 Y N 1.765 122.064 120.300 -0.003 0.000 2.317 177 Y HA 0.436 4.993 4.550 0.012 0.000 0.325 177 Y C -1.177 174.619 175.900 -0.174 0.000 1.066 177 Y CA -1.606 56.466 58.100 -0.046 0.000 1.203 177 Y CB 0.794 39.227 38.460 -0.046 0.000 1.127 177 Y HN 0.521 nan 8.280 nan 0.000 0.451 178 A N 4.411 127.027 122.820 -0.340 0.000 2.309 178 A HA 0.683 5.012 4.320 0.014 0.000 0.290 178 A C -0.035 176.983 177.584 -0.943 0.000 1.206 178 A CA 0.295 51.881 52.037 -0.751 0.000 0.850 178 A CB 0.411 18.952 19.000 -0.766 0.000 1.118 178 A HN 0.771 nan 8.150 nan 0.000 0.523 179 T N 0.157 114.110 114.554 -1.002 0.000 2.840 179 T HA 0.384 4.742 4.350 0.014 0.000 0.317 179 T C 0.968 175.395 174.700 -0.455 0.000 1.401 179 T CA 0.245 61.955 62.100 -0.650 0.000 1.028 179 T CB 1.032 69.416 68.868 -0.805 0.000 1.317 179 T HN 1.204 nan 8.240 nan 0.000 0.495 180 S N 1.729 117.352 115.700 -0.128 0.000 2.527 180 S HA 0.218 4.696 4.470 0.014 0.000 0.222 180 S C 0.791 175.235 174.600 -0.261 0.000 0.985 180 S CA -0.077 58.045 58.200 -0.130 0.000 0.921 180 S CB -0.199 63.024 63.200 0.037 0.000 0.772 180 S HN 0.582 nan 8.310 nan 0.000 0.529 181 R N 1.672 122.023 120.500 -0.249 0.000 2.438 181 R HA 0.416 4.764 4.340 0.014 0.000 0.287 181 R C 1.140 177.220 176.300 -0.367 0.000 1.077 181 R CA -0.284 55.684 56.100 -0.221 0.000 1.034 181 R CB 0.352 30.585 30.300 -0.111 0.000 0.993 181 R HN 0.123 nan 8.270 nan 0.000 0.459 182 R N 1.309 121.572 120.500 -0.396 0.000 2.265 182 R HA 0.112 4.460 4.340 0.014 0.000 0.194 182 R C -0.339 175.585 176.300 -0.627 0.000 0.931 182 R CA 0.357 56.077 56.100 -0.633 0.000 1.032 182 R CB 0.287 30.098 30.300 -0.815 0.000 0.980 182 R HN 0.516 nan 8.270 nan 0.000 0.497 183 W N -0.865 120.312 121.300 -0.205 0.000 2.736 183 W HA 0.500 5.168 4.660 0.014 0.000 0.335 183 W C 1.056 177.434 176.519 -0.235 0.000 1.059 183 W CA -0.804 56.416 57.345 -0.209 0.000 1.226 183 W CB 1.264 30.644 29.460 -0.133 0.000 1.416 183 W HN -0.120 nan 8.180 nan 0.000 0.505 184 A N 0.973 123.734 122.820 -0.098 0.000 1.908 184 A HA -0.284 4.045 4.320 0.014 0.000 0.218 184 A C 1.561 179.119 177.584 -0.043 0.000 1.181 184 A CA 2.416 54.299 52.037 -0.256 0.000 0.627 184 A CB -0.955 17.609 19.000 -0.728 0.000 0.818 184 A HN 0.830 nan 8.150 nan 0.000 0.445 185 D N -0.416 119.996 120.400 0.020 0.000 2.264 185 D HA -0.133 4.515 4.640 0.014 0.000 0.208 185 D C 1.379 177.697 176.300 0.031 0.000 0.966 185 D CA 1.239 55.252 54.000 0.022 0.000 0.864 185 D CB -0.377 40.416 40.800 -0.013 0.000 0.933 185 D HN 0.645 nan 8.370 nan 0.000 0.499 186 E N -0.541 119.696 120.200 0.061 0.000 2.482 186 E HA 0.057 4.415 4.350 0.014 0.000 0.196 186 E C 0.247 176.883 176.600 0.060 0.000 1.047 186 E CA -0.066 56.369 56.400 0.059 0.000 0.869 186 E CB 0.175 29.925 29.700 0.083 0.000 0.836 186 E HN 0.368 nan 8.360 nan 0.000 0.520 187 C N 0.747 120.091 119.300 0.073 0.000 2.604 187 C HA 0.270 4.738 4.460 0.014 0.000 0.416 187 C C 0.158 175.205 174.990 0.095 0.000 1.566 187 C CA -1.071 58.017 59.018 0.116 0.000 1.812 187 C CB 0.741 28.598 27.740 0.196 0.000 2.028 187 C HN 0.217 nan 8.230 nan 0.000 0.489 188 D N 1.452 121.922 120.400 0.116 0.000 2.338 188 D HA 0.154 4.802 4.640 0.014 0.000 0.255 188 D C 1.047 177.407 176.300 0.101 0.000 1.237 188 D CA 0.226 54.283 54.000 0.094 0.000 0.883 188 D CB 1.117 41.970 40.800 0.088 0.000 1.087 188 D HN 0.239 nan 8.370 nan 0.000 0.485 189 V N 2.904 122.864 119.914 0.078 0.000 2.392 189 V HA -0.282 3.846 4.120 0.014 0.000 0.249 189 V C 2.471 178.624 176.094 0.099 0.000 1.059 189 V CA 2.211 64.560 62.300 0.082 0.000 1.051 189 V CB -0.500 31.376 31.823 0.089 0.000 0.658 189 V HN 0.600 nan 8.190 nan 0.000 0.455 190 S N -0.205 115.554 115.700 0.099 0.000 2.382 190 S HA -0.318 4.160 4.470 0.014 0.000 0.228 190 S C 1.965 176.648 174.600 0.139 0.000 1.027 190 S CA 1.847 60.113 58.200 0.110 0.000 0.991 190 S CB -0.680 62.577 63.200 0.095 0.000 0.823 190 S HN 0.747 nan 8.310 nan 0.000 0.469 191 H N 1.661 120.740 119.070 0.015 0.000 2.357 191 H HA 0.076 4.640 4.556 0.013 0.000 0.301 191 H C 1.889 177.188 175.328 -0.048 0.000 1.082 191 H CA 1.786 57.812 56.048 -0.037 0.000 1.342 191 H CB -0.673 29.025 29.762 -0.107 0.000 1.389 191 H HN 0.244 nan 8.280 nan 0.000 0.511 192 V N 0.397 120.223 119.914 -0.147 0.000 2.343 192 V HA -0.283 3.845 4.120 0.014 0.000 0.247 192 V C 2.520 178.654 176.094 0.067 0.000 1.051 192 V CA 1.818 64.024 62.300 -0.158 0.000 1.036 192 V CB -0.525 31.248 31.823 -0.084 0.000 0.654 192 V HN 0.441 nan 8.190 nan 0.000 0.451 193 M N -0.467 119.213 119.600 0.134 0.000 2.175 193 M HA -0.143 4.345 4.480 0.014 0.000 0.264 193 M C 2.226 178.629 176.300 0.172 0.000 1.063 193 M CA 2.023 57.422 55.300 0.164 0.000 1.119 193 M CB -1.415 31.241 32.600 0.093 0.000 1.377 193 M HN 0.597 nan 8.290 nan 0.000 0.415 194 H N 0.672 119.758 119.070 0.026 0.000 2.319 194 H HA -0.108 4.455 4.556 0.013 0.000 0.297 194 H C 1.912 177.228 175.328 -0.019 0.000 1.097 194 H CA 2.034 58.085 56.048 0.005 0.000 1.285 194 H CB -0.111 29.647 29.762 -0.007 0.000 1.368 194 H HN 0.305 nan 8.280 nan 0.000 0.495 195 L N -0.889 120.307 121.223 -0.045 0.000 2.156 195 L HA -0.076 4.272 4.340 0.014 0.000 0.208 195 L C 2.203 179.104 176.870 0.053 0.000 1.095 195 L CA 0.816 55.629 54.840 -0.046 0.000 0.770 195 L CB -0.417 41.572 42.059 -0.116 0.000 0.914 195 L HN 0.308 nan 8.230 nan 0.000 0.439 196 F N 1.237 121.164 119.950 -0.038 0.000 2.134 196 F HA -0.224 4.311 4.527 0.013 0.000 0.299 196 F C 2.412 178.148 175.800 -0.108 0.000 1.097 196 F CA 1.639 59.633 58.000 -0.010 0.000 1.264 196 F CB -0.072 38.967 39.000 0.065 0.000 1.001 196 F HN -0.145 nan 8.300 nan 0.000 0.479 197 K N 0.045 120.476 120.400 0.053 0.000 2.097 197 K HA -0.214 4.114 4.320 0.014 0.000 0.205 197 K C 2.141 178.459 176.600 -0.470 0.000 1.050 197 K CA 1.617 57.750 56.287 -0.257 0.000 0.938 197 K CB -0.346 32.075 32.500 -0.131 0.000 0.718 197 K HN 0.405 nan 8.250 nan 0.000 0.442 198 E N 0.080 120.092 120.200 -0.313 0.000 2.077 198 E HA -0.226 4.132 4.350 0.014 0.000 0.193 198 E C 1.863 178.418 176.600 -0.074 0.000 0.989 198 E CA 1.045 57.303 56.400 -0.237 0.000 0.800 198 E CB -0.067 29.548 29.700 -0.141 0.000 0.746 198 E HN 0.300 nan 8.360 nan 0.000 0.452 199 Y N 1.262 121.481 120.300 -0.134 0.000 2.145 199 Y HA -0.228 4.329 4.550 0.013 0.000 0.286 199 Y C 2.409 178.141 175.900 -0.280 0.000 1.145 199 Y CA 2.248 60.272 58.100 -0.127 0.000 1.148 199 Y CB -0.505 37.793 38.460 -0.269 0.000 0.981 199 Y HN 0.026 nan 8.280 nan 0.000 0.507 200 T N 0.546 114.917 114.554 -0.305 0.000 2.652 200 T HA -0.281 4.077 4.350 0.014 0.000 0.267 200 T C 2.110 176.400 174.700 -0.683 0.000 1.039 200 T CA 1.713 63.461 62.100 -0.587 0.000 1.153 200 T CB -0.939 67.440 68.868 -0.816 0.000 0.863 200 T HN 0.493 nan 8.240 nan 0.000 0.428 201 A N 2.148 124.524 122.820 -0.740 0.000 1.908 201 A HA -0.160 4.168 4.320 0.014 0.000 0.218 201 A C 2.281 179.693 177.584 -0.286 0.000 1.181 201 A CA 1.591 53.324 52.037 -0.507 0.000 0.627 201 A CB -0.537 18.174 19.000 -0.482 0.000 0.818 201 A HN 0.479 nan 8.150 nan 0.000 0.445 202 N N -0.886 117.677 118.700 -0.229 0.000 2.395 202 N HA 0.039 4.788 4.740 0.014 0.000 0.175 202 N C 1.224 176.669 175.510 -0.108 0.000 1.029 202 N CA 1.052 54.045 53.050 -0.095 0.000 0.897 202 N CB 0.163 38.709 38.487 0.099 0.000 0.991 202 N HN 0.371 nan 8.380 nan 0.000 0.441 203 I N 0.167 120.580 120.570 -0.262 0.000 3.445 203 I HA 0.092 4.271 4.170 0.014 0.000 0.288 203 I C 1.702 177.755 176.117 -0.107 0.000 1.198 203 I CA 0.610 61.724 61.300 -0.310 0.000 1.417 203 I CB -0.458 37.083 38.000 -0.765 0.000 1.205 203 I HN -0.031 nan 8.210 nan 0.000 0.448 204 L N 0.359 121.507 121.223 -0.124 0.000 2.693 204 L HA 0.306 4.654 4.340 0.014 0.000 0.235 204 L C 2.274 179.232 176.870 0.146 0.000 1.127 204 L CA 0.274 55.181 54.840 0.112 0.000 0.914 204 L CB -0.203 41.818 42.059 -0.064 0.000 1.193 204 L HN 0.156 nan 8.230 nan 0.000 0.502 205 G N 1.968 110.742 108.800 -0.043 0.000 2.469 205 G HA2 -0.257 3.711 3.960 0.014 0.000 0.220 205 G HA3 -0.257 3.711 3.960 0.014 0.000 0.220 205 G C 1.435 176.447 174.900 0.186 0.000 1.136 205 G CA 1.066 46.222 45.100 0.094 0.000 0.759 205 G HN 0.504 nan 8.290 nan 0.000 0.562 206 L N -3.471 117.650 121.223 -0.171 0.000 2.591 206 L HA 0.519 4.867 4.340 0.014 0.000 0.228 206 L C 0.772 177.410 176.870 -0.387 0.000 1.133 206 L CA -0.049 54.574 54.840 -0.362 0.000 0.880 206 L CB 0.004 41.701 42.059 -0.604 0.000 1.033 206 L HN -0.039 nan 8.230 nan 0.000 0.450 207 F N 0.417 120.500 119.950 0.221 0.000 2.850 207 F HA 0.276 4.811 4.527 0.013 0.000 0.306 207 F C 2.104 177.910 175.800 0.010 0.000 1.162 207 F CA -0.335 57.750 58.000 0.141 0.000 1.327 207 F CB -0.151 38.952 39.000 0.173 0.000 0.953 207 F HN 0.159 nan 8.300 nan 0.000 0.507 208 S N -0.042 115.585 115.700 -0.122 0.000 2.382 208 S HA -0.213 4.265 4.470 0.014 0.000 0.228 208 S C 2.346 176.734 174.600 -0.353 0.000 1.027 208 S CA 1.038 58.813 58.200 -0.708 0.000 0.991 208 S CB -0.496 62.157 63.200 -0.913 0.000 0.823 208 S HN 0.306 nan 8.310 nan 0.000 0.469 209 A N 1.583 124.312 122.820 -0.152 0.000 1.898 209 A HA -0.083 4.245 4.320 0.014 0.000 0.216 209 A C 2.296 179.847 177.584 -0.056 0.000 1.181 209 A CA 1.610 53.593 52.037 -0.090 0.000 0.620 209 A CB -0.820 18.158 19.000 -0.036 0.000 0.819 209 A HN 0.530 nan 8.150 nan 0.000 0.442 210 Q N -1.529 118.273 119.800 0.003 0.000 2.119 210 Q HA -0.094 4.254 4.340 0.014 0.000 0.201 210 Q C 2.005 177.981 176.000 -0.039 0.000 0.972 210 Q CA 1.701 57.498 55.803 -0.009 0.000 0.847 210 Q CB -0.438 28.305 28.738 0.009 0.000 0.903 210 Q HN 0.673 nan 8.270 nan 0.000 0.433 211 M N 0.297 119.870 119.600 -0.044 0.000 2.159 211 M HA -0.119 4.369 4.480 0.014 0.000 0.263 211 M C 1.610 177.871 176.300 -0.065 0.000 1.063 211 M CA 1.636 56.897 55.300 -0.066 0.000 1.110 211 M CB 0.033 32.584 32.600 -0.080 0.000 1.374 211 M HN -0.018 nan 8.290 nan 0.000 0.411 212 R N 0.262 120.700 120.500 -0.104 0.000 2.091 212 R HA -0.180 4.168 4.340 0.014 0.000 0.238 212 R C 2.296 178.578 176.300 -0.031 0.000 1.136 212 R CA 1.752 57.810 56.100 -0.069 0.000 0.959 212 R CB -0.731 29.514 30.300 -0.092 0.000 0.856 212 R HN 0.459 nan 8.270 nan 0.000 0.437 213 K N 1.199 121.576 120.400 -0.038 0.000 2.026 213 K HA -0.086 4.242 4.320 0.014 0.000 0.208 213 K C 1.885 178.476 176.600 -0.016 0.000 1.048 213 K CA 1.926 58.196 56.287 -0.029 0.000 0.929 213 K CB -0.264 32.211 32.500 -0.042 0.000 0.713 213 K HN 0.125 nan 8.250 nan 0.000 0.439 214 A N 1.913 124.724 122.820 -0.016 0.000 1.898 214 A HA -0.005 4.323 4.320 0.014 0.000 0.216 214 A C 2.509 180.165 177.584 0.121 0.000 1.181 214 A CA 1.217 53.264 52.037 0.017 0.000 0.620 214 A CB -0.556 18.441 19.000 -0.004 0.000 0.819 214 A HN 0.312 nan 8.150 nan 0.000 0.442 215 L N -0.841 120.452 121.223 0.117 0.000 2.083 215 L HA -0.198 4.150 4.340 0.014 0.000 0.209 215 L C 2.608 179.529 176.870 0.086 0.000 1.083 215 L CA 1.706 56.632 54.840 0.144 0.000 0.752 215 L CB -0.539 41.601 42.059 0.135 0.000 0.899 215 L HN 0.566 nan 8.230 nan 0.000 0.433 216 E N 0.220 120.447 120.200 0.046 0.000 2.049 216 E HA -0.232 4.126 4.350 0.014 0.000 0.198 216 E C 2.212 178.822 176.600 0.018 0.000 1.007 216 E CA 1.993 58.407 56.400 0.022 0.000 0.809 216 E CB 0.056 29.759 29.700 0.005 0.000 0.749 216 E HN 0.239 nan 8.360 nan 0.000 0.450 217 V N 1.149 121.076 119.914 0.020 0.000 2.287 217 V HA -0.294 3.834 4.120 0.014 0.000 0.248 217 V C 2.445 178.537 176.094 -0.003 0.000 1.053 217 V CA 1.915 64.220 62.300 0.008 0.000 1.027 217 V CB -0.918 30.912 31.823 0.011 0.000 0.646 217 V HN 0.456 nan 8.190 nan 0.000 0.447 218 A N 0.818 123.667 122.820 0.048 0.000 1.978 218 A HA -0.225 4.104 4.320 0.014 0.000 0.220 218 A C 2.526 180.094 177.584 -0.028 0.000 1.170 218 A CA 2.224 54.273 52.037 0.020 0.000 0.636 218 A CB -0.794 18.288 19.000 0.138 0.000 0.810 218 A HN 0.723 nan 8.150 nan 0.000 0.448 219 S N -0.021 115.682 115.700 0.005 0.000 2.442 219 S HA -0.168 4.311 4.470 0.014 0.000 0.236 219 S C 1.791 176.371 174.600 -0.033 0.000 1.007 219 S CA 1.926 60.123 58.200 -0.006 0.000 0.965 219 S CB -1.297 61.910 63.200 0.011 0.000 0.773 219 S HN 0.835 nan 8.310 nan 0.000 0.504 220 T N -0.154 114.370 114.554 -0.050 0.000 3.085 220 T HA 0.258 4.616 4.350 0.014 0.000 0.263 220 T C 0.603 175.253 174.700 -0.083 0.000 1.127 220 T CA 0.336 62.404 62.100 -0.054 0.000 1.103 220 T CB -0.717 68.123 68.868 -0.046 0.000 0.921 220 T HN 0.652 nan 8.240 nan 0.000 0.510 221 V N -2.008 117.819 119.914 -0.145 0.000 3.001 221 V HA 0.609 4.737 4.120 0.014 0.000 0.314 221 V C -0.525 175.499 176.094 -0.117 0.000 1.099 221 V CA -1.666 60.525 62.300 -0.182 0.000 0.989 221 V CB 2.015 33.523 31.823 -0.524 0.000 1.040 221 V HN 0.281 nan 8.190 nan 0.000 0.434 222 E N 1.768 121.962 120.200 -0.009 0.000 2.290 222 E HA 0.483 4.841 4.350 0.014 0.000 0.277 222 E C -1.203 175.442 176.600 0.074 0.000 1.035 222 E CA -0.410 56.001 56.400 0.018 0.000 0.873 222 E CB 0.890 30.609 29.700 0.032 0.000 1.029 222 E HN 0.702 nan 8.360 nan 0.000 0.419 223 I N 5.547 126.117 120.570 0.001 0.000 2.410 223 I HA 0.166 4.345 4.170 0.014 0.000 0.286 223 I C 0.817 176.862 176.117 -0.120 0.000 1.009 223 I CA -0.488 60.813 61.300 0.001 0.000 1.111 223 I CB 1.634 39.606 38.000 -0.046 0.000 1.262 223 I HN 0.524 nan 8.210 nan 0.000 0.443 224 K N 4.608 124.883 120.400 -0.208 0.000 2.308 224 K HA 0.161 4.489 4.320 0.014 0.000 0.197 224 K C -0.743 175.428 176.600 -0.715 0.000 1.049 224 K CA 0.734 56.710 56.287 -0.519 0.000 0.991 224 K CB 0.447 32.486 32.500 -0.767 0.000 0.836 224 K HN 0.373 nan 8.250 nan 0.000 0.500 225 Y N 0.172 120.435 120.300 -0.061 0.000 2.421 225 Y HA 0.405 4.963 4.550 0.014 0.000 0.339 225 Y C -0.464 175.368 175.900 -0.112 0.000 0.996 225 Y CA -0.989 57.095 58.100 -0.026 0.000 1.046 225 Y CB 1.428 39.885 38.460 -0.004 0.000 1.226 225 Y HN -0.182 nan 8.280 nan 0.000 0.445 226 I N 5.002 125.629 120.570 0.095 0.000 2.390 226 I HA 0.319 4.497 4.170 0.014 0.000 0.283 226 I C -0.954 175.165 176.117 0.003 0.000 1.016 226 I CA -0.444 60.803 61.300 -0.090 0.000 1.151 226 I CB 0.884 38.669 38.000 -0.358 0.000 1.293 226 I HN 0.392 nan 8.210 nan 0.000 0.458 227 L N 5.572 126.674 121.223 -0.200 0.000 2.259 227 L HA 0.381 4.729 4.340 0.014 0.000 0.288 227 L C 0.479 177.354 176.870 0.009 0.000 1.051 227 L CA -0.057 54.634 54.840 -0.248 0.000 0.824 227 L CB 1.180 42.757 42.059 -0.803 0.000 1.206 227 L HN 0.560 nan 8.230 nan 0.000 0.429 228 S N 1.941 117.746 115.700 0.175 0.000 2.672 228 S HA 0.550 5.028 4.470 0.014 0.000 0.276 228 S C 0.950 175.717 174.600 0.279 0.000 1.207 228 S CA 0.078 58.422 58.200 0.240 0.000 1.002 228 S CB 1.778 65.156 63.200 0.296 0.000 0.998 228 S HN 0.675 nan 8.310 nan 0.000 0.542 229 A N 2.096 125.007 122.820 0.151 0.000 2.275 229 A HA 0.265 4.593 4.320 0.014 0.000 0.212 229 A C 0.269 177.782 177.584 -0.118 0.000 1.201 229 A CA 0.315 52.366 52.037 0.023 0.000 0.843 229 A CB -0.209 18.649 19.000 -0.237 0.000 0.873 229 A HN 0.808 nan 8.150 nan 0.000 0.492 230 H N -1.153 118.005 119.070 0.147 0.000 2.689 230 H HA 0.475 5.039 4.556 0.014 0.000 0.346 230 H C 0.885 176.200 175.328 -0.022 0.000 1.037 230 H CA 0.112 56.189 56.048 0.048 0.000 1.234 230 H CB 1.228 30.953 29.762 -0.063 0.000 1.572 230 H HN 0.524 nan 8.280 nan 0.000 0.524 231 G N 1.722 110.556 108.800 0.058 0.000 2.512 231 G HA2 -0.248 3.720 3.960 0.014 0.000 0.254 231 G HA3 -0.248 3.720 3.960 0.014 0.000 0.254 231 G C -0.140 174.704 174.900 -0.093 0.000 1.199 231 G CA 0.011 45.103 45.100 -0.013 0.000 0.941 231 G HN 0.801 nan 8.290 nan 0.000 0.569 232 V N -1.956 117.888 119.914 -0.117 0.000 2.837 232 V HA 0.869 4.997 4.120 0.014 0.000 0.310 232 V C 0.623 176.478 176.094 -0.399 0.000 1.059 232 V CA 0.410 62.541 62.300 -0.281 0.000 1.004 232 V CB 1.389 33.043 31.823 -0.281 0.000 1.045 232 V HN 1.379 nan 8.190 nan 0.000 0.465 233 S N 0.990 116.425 115.700 -0.442 0.000 2.745 233 S HA 0.723 5.201 4.470 0.014 0.000 0.292 233 S C -1.235 173.212 174.600 -0.256 0.000 1.133 233 S CA -0.347 57.643 58.200 -0.349 0.000 0.998 233 S CB 1.264 64.225 63.200 -0.399 0.000 1.087 233 S HN 0.801 nan 8.310 nan 0.000 0.551 234 W N 1.545 123.007 121.300 0.270 0.000 2.785 234 W HA 0.680 5.348 4.660 0.014 0.000 0.333 234 W C 0.236 176.916 176.519 0.268 0.000 1.062 234 W CA -0.783 56.696 57.345 0.222 0.000 1.233 234 W CB 1.056 30.514 29.460 -0.004 0.000 1.413 234 W HN 0.660 nan 8.180 nan 0.000 0.489 235 R N 1.398 122.097 120.500 0.332 0.000 2.766 235 R HA 0.831 5.179 4.340 0.014 0.000 0.270 235 R C 0.568 176.858 176.300 -0.017 0.000 1.035 235 R CA -0.334 55.802 56.100 0.060 0.000 0.911 235 R CB 0.725 30.947 30.300 -0.130 0.000 1.243 235 R HN 0.874 nan 8.270 nan 0.000 0.460 236 G N 1.276 110.007 108.800 -0.116 0.000 2.602 236 G HA2 -0.390 3.578 3.960 0.014 0.000 0.306 236 G HA3 -0.390 3.578 3.960 0.014 0.000 0.306 236 G C 0.205 175.080 174.900 -0.041 0.000 1.301 236 G CA 0.900 45.943 45.100 -0.094 0.000 0.974 236 G HN 0.790 nan 8.290 nan 0.000 0.547 237 D N 0.445 120.829 120.400 -0.028 0.000 2.123 237 D HA -0.034 4.614 4.640 0.014 0.000 0.196 237 D C 2.825 179.142 176.300 0.028 0.000 0.992 237 D CA 2.360 56.355 54.000 -0.008 0.000 0.833 237 D CB -0.856 39.940 40.800 -0.006 0.000 0.954 237 D HN 0.783 nan 8.370 nan 0.000 0.455 238 A N 1.048 123.919 122.820 0.085 0.000 1.933 238 A HA -0.173 4.155 4.320 0.014 0.000 0.218 238 A C 2.198 179.926 177.584 0.241 0.000 1.175 238 A CA 1.586 53.745 52.037 0.202 0.000 0.628 238 A CB -0.658 18.509 19.000 0.277 0.000 0.814 238 A HN 0.232 nan 8.150 nan 0.000 0.444 239 M N -0.218 119.508 119.600 0.210 0.000 2.108 239 M HA -0.134 4.354 4.480 0.014 0.000 0.261 239 M C 2.055 178.272 176.300 -0.139 0.000 1.066 239 M CA 1.928 57.252 55.300 0.040 0.000 1.107 239 M CB -0.469 32.154 32.600 0.038 0.000 1.356 239 M HN 0.417 nan 8.290 nan 0.000 0.406 240 G N 0.701 109.455 108.800 -0.076 0.000 2.440 240 G HA2 -0.209 3.759 3.960 0.014 0.000 0.218 240 G HA3 -0.209 3.759 3.960 0.014 0.000 0.218 240 G C 1.415 176.254 174.900 -0.102 0.000 1.154 240 G CA 0.931 45.986 45.100 -0.076 0.000 0.767 240 G HN 0.473 nan 8.290 nan 0.000 0.552 241 L N 0.564 121.716 121.223 -0.119 0.000 2.046 241 L HA -0.089 4.259 4.340 0.014 0.000 0.208 241 L C 3.441 180.102 176.870 -0.347 0.000 1.077 241 L CA 1.116 55.862 54.840 -0.158 0.000 0.747 241 L CB -0.546 41.454 42.059 -0.100 0.000 0.896 241 L HN 0.325 nan 8.230 nan 0.000 0.432 242 A N 0.488 122.921 122.820 -0.645 0.000 1.858 242 A HA -0.189 4.140 4.320 0.014 0.000 0.216 242 A C 2.207 179.489 177.584 -0.502 0.000 1.190 242 A CA 1.582 52.906 52.037 -1.188 0.000 0.617 242 A CB -0.699 17.115 19.000 -1.976 0.000 0.827 242 A HN 0.328 nan 8.150 nan 0.000 0.443 243 I N -0.134 120.349 120.570 -0.145 0.000 2.163 243 I HA -0.319 3.859 4.170 0.014 0.000 0.243 243 I C 2.974 179.161 176.117 0.117 0.000 1.085 243 I CA 1.168 62.561 61.300 0.155 0.000 1.347 243 I CB -0.347 37.717 38.000 0.107 0.000 1.044 243 I HN 0.368 nan 8.210 nan 0.000 0.408 244 A N 0.270 123.102 122.820 0.020 0.000 1.933 244 A HA -0.275 4.053 4.320 0.014 0.000 0.218 244 A C 2.205 179.857 177.584 0.113 0.000 1.175 244 A CA 2.140 54.211 52.037 0.056 0.000 0.628 244 A CB -0.543 18.467 19.000 0.017 0.000 0.814 244 A HN 0.441 nan 8.150 nan 0.000 0.444 245 E N -0.953 119.293 120.200 0.077 0.000 2.047 245 E HA -0.179 4.179 4.350 0.014 0.000 0.191 245 E C 1.772 178.629 176.600 0.428 0.000 0.987 245 E CA 1.414 57.941 56.400 0.212 0.000 0.799 245 E CB -0.496 29.290 29.700 0.143 0.000 0.752 245 E HN 0.586 nan 8.360 nan 0.000 0.449 246 Y N 0.962 121.452 120.300 0.316 0.000 2.165 246 Y HA -0.164 4.394 4.550 0.013 0.000 0.286 246 Y C 2.210 178.282 175.900 0.287 0.000 1.155 246 Y CA 1.619 59.927 58.100 0.347 0.000 1.164 246 Y CB -1.076 37.488 38.460 0.174 0.000 0.978 246 Y HN 0.261 nan 8.280 nan 0.000 0.513 247 D N -0.584 120.030 120.400 0.358 0.000 2.097 247 D HA -0.140 4.508 4.640 0.014 0.000 0.195 247 D C 2.290 178.688 176.300 0.163 0.000 0.989 247 D CA 1.396 55.518 54.000 0.203 0.000 0.827 247 D CB 0.011 40.901 40.800 0.150 0.000 0.966 247 D HN 0.134 nan 8.370 nan 0.000 0.456 248 R N -0.869 119.754 120.500 0.204 0.000 2.080 248 R HA -0.136 4.212 4.340 0.014 0.000 0.236 248 R C 2.236 178.676 176.300 0.233 0.000 1.137 248 R CA 1.553 57.770 56.100 0.195 0.000 0.943 248 R CB -0.666 29.763 30.300 0.214 0.000 0.846 248 R HN 0.383 nan 8.270 nan 0.000 0.431 249 W N 2.028 123.402 121.300 0.123 0.000 2.338 249 W HA -0.222 4.447 4.660 0.016 0.000 0.304 249 W C 2.289 178.774 176.519 -0.057 0.000 1.212 249 W CA 1.879 59.172 57.345 -0.086 0.000 1.264 249 W CB -0.544 28.874 29.460 -0.069 0.000 1.142 249 W HN 0.088 nan 8.180 nan 0.000 0.512 250 S N 0.032 115.492 115.700 -0.401 0.000 2.440 250 S HA -0.188 4.290 4.470 0.014 0.000 0.238 250 S C 1.528 175.898 174.600 -0.384 0.000 1.010 250 S CA 1.533 59.348 58.200 -0.642 0.000 0.972 250 S CB -0.508 62.506 63.200 -0.310 0.000 0.774 250 S HN 0.466 nan 8.310 nan 0.000 0.501 251 K N 0.496 120.784 120.400 -0.187 0.000 2.358 251 K HA 0.334 4.662 4.320 0.014 0.000 0.197 251 K C 1.041 177.611 176.600 -0.050 0.000 1.025 251 K CA 0.307 56.535 56.287 -0.098 0.000 1.104 251 K CB 0.194 32.674 32.500 -0.035 0.000 0.855 251 K HN 0.473 nan 8.250 nan 0.000 0.531 252 G N 2.173 110.963 108.800 -0.017 0.000 2.160 252 G HA2 -0.313 3.655 3.960 0.014 0.000 0.251 252 G HA3 -0.313 3.655 3.960 0.014 0.000 0.251 252 G C 0.264 175.256 174.900 0.153 0.000 1.008 252 G CA 0.225 45.416 45.100 0.151 0.000 0.724 252 G HN 0.438 nan 8.290 nan 0.000 0.514 253 Q N -0.185 119.723 119.800 0.180 0.000 2.188 253 Q HA 0.149 4.498 4.340 0.014 0.000 0.212 253 Q C 1.607 177.680 176.000 0.122 0.000 0.846 253 Q CA 0.191 56.044 55.803 0.084 0.000 0.989 253 Q CB 0.169 28.942 28.738 0.058 0.000 1.114 253 Q HN 0.891 nan 8.270 nan 0.000 0.488 254 H N -2.427 116.676 119.070 0.054 0.000 2.539 254 H HA 0.183 4.747 4.556 0.013 0.000 0.269 254 H C 0.172 175.502 175.328 0.003 0.000 0.980 254 H CA -0.532 55.548 56.048 0.053 0.000 1.152 254 H CB -0.478 29.318 29.762 0.057 0.000 1.407 254 H HN 0.093 nan 8.280 nan 0.000 0.564 255 C N 2.342 121.451 119.300 -0.318 0.000 2.520 255 C HA 0.359 4.827 4.460 0.014 0.000 0.376 255 C C 0.536 175.501 174.990 -0.040 0.000 1.268 255 C CA -0.562 58.324 59.018 -0.219 0.000 2.414 255 C CB 1.505 29.168 27.740 -0.128 0.000 2.521 255 C HN 0.510 nan 8.230 nan 0.000 0.618 256 Q N 0.358 120.158 119.800 0.000 0.000 2.359 256 Q HA 0.321 4.669 4.340 0.014 0.000 0.275 256 Q C -0.802 175.221 176.000 0.039 0.000 1.082 256 Q CA -0.660 55.163 55.803 0.034 0.000 0.849 256 Q CB 1.171 29.945 28.738 0.059 0.000 1.377 256 Q HN 0.575 nan 8.270 nan 0.000 0.452 257 K N 1.674 122.095 120.400 0.034 0.000 2.083 257 K HA 0.133 4.462 4.320 0.014 0.000 0.246 257 K C -0.097 176.517 176.600 0.024 0.000 1.160 257 K CA 0.231 56.534 56.287 0.026 0.000 1.060 257 K CB 0.027 32.536 32.500 0.016 0.000 1.417 257 K HN 0.286 nan 8.250 nan 0.000 0.329 258 K N 1.366 121.781 120.400 0.025 0.000 2.550 258 K HA 0.255 4.583 4.320 0.014 0.000 0.252 258 K C -1.609 175.001 176.600 0.018 0.000 0.943 258 K CA -0.660 55.645 56.287 0.029 0.000 0.806 258 K CB 1.712 34.248 32.500 0.059 0.000 1.289 258 K HN 0.065 nan 8.250 nan 0.000 0.435 259 V N 2.810 122.726 119.914 0.005 0.000 2.448 259 V HA 0.440 4.569 4.120 0.014 0.000 0.295 259 V C -0.544 175.549 176.094 -0.002 0.000 1.025 259 V CA -0.586 61.715 62.300 0.002 0.000 0.859 259 V CB 1.849 33.662 31.823 -0.017 0.000 0.988 259 V HN 0.847 nan 8.190 nan 0.000 0.431 260 T N 4.208 118.766 114.554 0.007 0.000 2.797 260 T HA 0.580 4.938 4.350 0.014 0.000 0.279 260 T C -0.403 174.264 174.700 -0.055 0.000 0.991 260 T CA -0.386 61.697 62.100 -0.029 0.000 0.979 260 T CB 1.677 70.543 68.868 -0.003 0.000 0.943 260 T HN 0.343 nan 8.240 nan 0.000 0.444 261 V N 3.995 123.863 119.914 -0.076 0.000 2.398 261 V HA 0.480 4.608 4.120 0.014 0.000 0.286 261 V C -0.194 175.770 176.094 -0.216 0.000 1.026 261 V CA -0.702 61.549 62.300 -0.083 0.000 0.868 261 V CB 1.623 33.481 31.823 0.059 0.000 0.982 261 V HN 0.689 nan 8.190 nan 0.000 0.443 262 V N 7.022 126.660 119.914 -0.461 0.000 2.448 262 V HA 0.693 4.821 4.120 0.014 0.000 0.295 262 V C -0.222 175.652 176.094 -0.366 0.000 1.025 262 V CA -0.362 61.629 62.300 -0.515 0.000 0.859 262 V CB 1.379 32.610 31.823 -0.987 0.000 0.988 262 V HN 0.831 nan 8.190 nan 0.000 0.431 263 L N 1.582 122.700 121.223 -0.174 0.000 2.630 263 L HA 0.931 5.279 4.340 0.014 0.000 0.258 263 L C -1.647 175.200 176.870 -0.039 0.000 1.072 263 L CA -0.631 54.142 54.840 -0.112 0.000 0.885 263 L CB 2.510 44.502 42.059 -0.110 0.000 1.502 263 L HN 0.449 nan 8.230 nan 0.000 0.406 264 D N -0.304 120.081 120.400 -0.025 0.000 2.552 264 D HA 0.767 5.415 4.640 0.014 0.000 0.239 264 D C -1.746 174.566 176.300 0.020 0.000 1.139 264 D CA 0.004 54.006 54.000 0.003 0.000 0.914 264 D CB 2.832 43.629 40.800 -0.006 0.000 1.461 264 D HN 0.768 nan 8.370 nan 0.000 0.462 265 S N 0.681 116.401 115.700 0.033 0.000 2.537 265 S HA 0.423 4.901 4.470 0.014 0.000 0.271 265 S C 0.156 174.768 174.600 0.020 0.000 1.148 265 S CA -0.428 57.809 58.200 0.062 0.000 0.868 265 S CB 1.313 64.594 63.200 0.136 0.000 1.115 265 S HN 0.473 nan 8.310 nan 0.000 0.461 266 M N 1.798 121.417 119.600 0.032 0.000 2.718 266 M HA 0.261 4.749 4.480 0.014 0.000 0.259 266 M C 0.159 176.324 176.300 -0.225 0.000 1.240 266 M CA 0.841 56.094 55.300 -0.077 0.000 1.210 266 M CB 0.199 32.800 32.600 0.001 0.000 1.281 266 M HN 0.786 nan 8.290 nan 0.000 0.515 267 Y N -0.319 120.036 120.300 0.091 0.000 2.612 267 Y HA 0.391 4.951 4.550 0.016 0.000 0.250 267 Y C 1.290 177.273 175.900 0.138 0.000 1.175 267 Y CA 0.263 58.426 58.100 0.104 0.000 1.205 267 Y CB 0.835 39.365 38.460 0.117 0.000 1.201 267 Y HN 0.433 nan 8.280 nan 0.000 0.532 268 G N -0.124 108.826 108.800 0.250 0.000 2.175 268 G HA2 -0.401 3.567 3.960 0.014 0.000 0.244 268 G HA3 -0.401 3.567 3.960 0.014 0.000 0.244 268 G C 1.271 176.396 174.900 0.374 0.000 0.982 268 G CA 0.882 46.136 45.100 0.256 0.000 0.641 268 G HN 0.424 nan 8.290 nan 0.000 0.527 269 T N -2.493 112.321 114.554 0.433 0.000 2.857 269 T HA -0.014 4.344 4.350 0.014 0.000 0.266 269 T C 2.234 177.276 174.700 0.570 0.000 1.048 269 T CA 2.432 64.889 62.100 0.594 0.000 1.139 269 T CB -0.597 68.682 68.868 0.686 0.000 0.874 269 T HN 0.295 nan 8.240 nan 0.000 0.455 270 T N 0.836 115.688 114.554 0.496 0.000 2.788 270 T HA -0.100 4.258 4.350 0.014 0.000 0.268 270 T C 1.673 176.614 174.700 0.402 0.000 1.044 270 T CA 1.737 64.120 62.100 0.473 0.000 1.139 270 T CB -0.598 68.423 68.868 0.254 0.000 0.867 270 T HN 0.726 nan 8.240 nan 0.000 0.454 271 H N 1.160 120.367 119.070 0.228 0.000 2.319 271 H HA -0.056 4.509 4.556 0.015 0.000 0.299 271 H C 2.511 177.899 175.328 0.101 0.000 1.092 271 H CA 1.897 58.038 56.048 0.155 0.000 1.302 271 H CB -0.022 29.804 29.762 0.107 0.000 1.373 271 H HN 0.060 nan 8.280 nan 0.000 0.497 272 R N -0.135 120.427 120.500 0.104 0.000 2.096 272 R HA -0.081 4.267 4.340 0.014 0.000 0.235 272 R C 2.161 178.308 176.300 -0.255 0.000 1.127 272 R CA 1.749 57.756 56.100 -0.155 0.000 0.968 272 R CB -0.283 29.761 30.300 -0.427 0.000 0.861 272 R HN 0.373 nan 8.270 nan 0.000 0.440 273 M N -0.187 119.329 119.600 -0.140 0.000 2.159 273 M HA -0.028 4.460 4.480 0.014 0.000 0.263 273 M C 2.221 178.407 176.300 -0.191 0.000 1.063 273 M CA 1.710 56.916 55.300 -0.158 0.000 1.110 273 M CB -1.004 31.596 32.600 0.000 0.000 1.374 273 M HN 0.330 nan 8.290 nan 0.000 0.411 274 A N 0.594 123.418 122.820 0.008 0.000 1.908 274 A HA -0.154 4.174 4.320 0.014 0.000 0.218 274 A C 2.274 179.780 177.584 -0.129 0.000 1.181 274 A CA 1.403 53.462 52.037 0.036 0.000 0.627 274 A CB -0.947 18.159 19.000 0.176 0.000 0.818 274 A HN 0.472 nan 8.150 nan 0.000 0.445 275 L N -0.962 120.137 121.223 -0.206 0.000 2.046 275 L HA -0.190 4.158 4.340 0.014 0.000 0.208 275 L C 3.103 179.902 176.870 -0.117 0.000 1.077 275 L CA 1.028 55.765 54.840 -0.172 0.000 0.747 275 L CB -0.527 41.428 42.059 -0.173 0.000 0.896 275 L HN 0.449 nan 8.230 nan 0.000 0.432 276 A N 0.008 122.748 122.820 -0.133 0.000 1.902 276 A HA -0.219 4.110 4.320 0.014 0.000 0.217 276 A C 2.275 179.813 177.584 -0.076 0.000 1.181 276 A CA 1.571 53.572 52.037 -0.061 0.000 0.623 276 A CB -0.728 18.216 19.000 -0.093 0.000 0.818 276 A HN 0.363 nan 8.150 nan 0.000 0.443 277 L N -1.066 120.044 121.223 -0.189 0.000 2.042 277 L HA -0.173 4.175 4.340 0.014 0.000 0.210 277 L C 2.386 179.132 176.870 -0.207 0.000 1.076 277 L CA 1.724 56.416 54.840 -0.246 0.000 0.749 277 L CB -0.254 41.598 42.059 -0.346 0.000 0.893 277 L HN 0.375 nan 8.230 nan 0.000 0.432 278 L N -0.201 120.936 121.223 -0.143 0.000 2.046 278 L HA -0.265 4.084 4.340 0.014 0.000 0.208 278 L C 1.951 178.748 176.870 -0.122 0.000 1.077 278 L CA 1.993 56.766 54.840 -0.111 0.000 0.747 278 L CB -0.633 41.377 42.059 -0.082 0.000 0.896 278 L HN 0.303 nan 8.230 nan 0.000 0.432 279 D N -0.971 119.374 120.400 -0.092 0.000 2.144 279 D HA -0.142 4.507 4.640 0.014 0.000 0.199 279 D C 2.130 178.270 176.300 -0.267 0.000 0.984 279 D CA 1.303 55.275 54.000 -0.047 0.000 0.834 279 D CB -0.436 40.445 40.800 0.134 0.000 0.955 279 D HN 0.444 nan 8.370 nan 0.000 0.465 280 G N 0.408 108.824 108.800 -0.640 0.000 2.446 280 G HA2 -0.234 3.734 3.960 0.014 0.000 0.217 280 G HA3 -0.234 3.734 3.960 0.014 0.000 0.217 280 G C 1.686 176.270 174.900 -0.526 0.000 1.168 280 G CA 1.189 45.609 45.100 -1.134 0.000 0.771 280 G HN 0.387 nan 8.290 nan 0.000 0.551 281 A N 0.363 122.985 122.820 -0.329 0.000 1.933 281 A HA -0.003 4.325 4.320 0.014 0.000 0.218 281 A C 2.333 179.827 177.584 -0.149 0.000 1.175 281 A CA 1.795 53.710 52.037 -0.204 0.000 0.628 281 A CB -0.431 18.484 19.000 -0.141 0.000 0.814 281 A HN 0.355 nan 8.150 nan 0.000 0.444 282 R N 0.359 120.780 120.500 -0.133 0.000 2.092 282 R HA -0.126 4.223 4.340 0.014 0.000 0.231 282 R C 2.414 178.676 176.300 -0.065 0.000 1.119 282 R CA 1.736 57.791 56.100 -0.075 0.000 0.970 282 R CB -0.286 29.984 30.300 -0.049 0.000 0.864 282 R HN 0.665 nan 8.270 nan 0.000 0.440 283 S N -0.348 115.297 115.700 -0.092 0.000 2.440 283 S HA -0.140 4.339 4.470 0.014 0.000 0.238 283 S C 1.858 176.428 174.600 -0.049 0.000 1.010 283 S CA 1.612 59.783 58.200 -0.047 0.000 0.972 283 S CB -0.557 62.624 63.200 -0.032 0.000 0.774 283 S HN 0.548 nan 8.310 nan 0.000 0.501 284 T N -2.895 111.613 114.554 -0.078 0.000 3.118 284 T HA 0.437 4.795 4.350 0.014 0.000 0.260 284 T C 1.622 176.299 174.700 -0.038 0.000 1.139 284 T CA 0.826 62.890 62.100 -0.060 0.000 1.085 284 T CB -0.409 68.412 68.868 -0.078 0.000 0.934 284 T HN 1.291 nan 8.240 nan 0.000 0.518 285 G N 0.048 108.829 108.800 -0.032 0.000 2.176 285 G HA2 -0.216 3.752 3.960 0.014 0.000 0.232 285 G HA3 -0.216 3.752 3.960 0.014 0.000 0.232 285 G C 0.221 175.113 174.900 -0.015 0.000 0.986 285 G CA -0.331 44.758 45.100 -0.018 0.000 0.643 285 G HN 0.710 nan 8.290 nan 0.000 0.522 286 C N 1.242 120.527 119.300 -0.025 0.000 2.605 286 C HA 0.526 4.994 4.460 0.014 0.000 0.404 286 C C 1.169 176.152 174.990 -0.011 0.000 1.284 286 C CA -0.396 58.613 59.018 -0.016 0.000 2.199 286 C CB 0.890 28.614 27.740 -0.027 0.000 2.647 286 C HN 0.592 nan 8.230 nan 0.000 0.604 287 E N 1.302 121.505 120.200 0.005 0.000 2.415 287 E HA 0.256 4.615 4.350 0.014 0.000 0.262 287 E C -0.070 176.526 176.600 -0.005 0.000 1.038 287 E CA 0.264 56.670 56.400 0.009 0.000 0.921 287 E CB 0.645 30.365 29.700 0.034 0.000 0.950 287 E HN 0.836 nan 8.360 nan 0.000 0.438 288 T N 0.200 114.743 114.554 -0.018 0.000 2.881 288 T HA 0.545 4.903 4.350 0.014 0.000 0.290 288 T C -0.792 173.874 174.700 -0.055 0.000 1.000 288 T CA -0.917 61.161 62.100 -0.037 0.000 0.978 288 T CB 1.434 70.274 68.868 -0.047 0.000 0.997 288 T HN 0.151 nan 8.240 nan 0.000 0.443 289 V N 4.118 123.980 119.914 -0.085 0.000 2.588 289 V HA 0.585 4.713 4.120 0.014 0.000 0.304 289 V C -0.472 175.544 176.094 -0.130 0.000 1.042 289 V CA -0.968 61.238 62.300 -0.157 0.000 0.877 289 V CB 1.733 33.353 31.823 -0.339 0.000 0.996 289 V HN 1.005 nan 8.190 nan 0.000 0.425 290 L N 6.158 127.317 121.223 -0.107 0.000 2.296 290 L HA 0.673 5.021 4.340 0.014 0.000 0.286 290 L C -1.255 175.572 176.870 -0.072 0.000 1.023 290 L CA -0.377 54.418 54.840 -0.075 0.000 0.812 290 L CB 1.112 43.144 42.059 -0.045 0.000 1.223 290 L HN 0.570 nan 8.230 nan 0.000 0.421 291 L N 5.216 126.393 121.223 -0.078 0.000 2.342 291 L HA 0.502 4.850 4.340 0.014 0.000 0.276 291 L C -0.603 176.244 176.870 -0.039 0.000 0.997 291 L CA -0.411 54.393 54.840 -0.060 0.000 0.838 291 L CB 1.791 43.806 42.059 -0.074 0.000 1.224 291 L HN 0.619 nan 8.230 nan 0.000 0.416 292 E N 2.452 122.654 120.200 0.003 0.000 2.175 292 E HA 0.265 4.623 4.350 0.014 0.000 0.278 292 E C 0.705 177.302 176.600 -0.005 0.000 0.969 292 E CA -0.713 55.699 56.400 0.019 0.000 0.796 292 E CB 1.253 30.998 29.700 0.075 0.000 1.104 292 E HN 0.501 nan 8.360 nan 0.000 0.395 293 M N 2.129 121.722 119.600 -0.013 0.000 2.296 293 M HA -0.097 4.391 4.480 0.014 0.000 0.265 293 M C 1.864 178.151 176.300 -0.021 0.000 1.064 293 M CA 1.353 56.640 55.300 -0.021 0.000 1.109 293 M CB -1.361 31.231 32.600 -0.014 0.000 1.396 293 M HN 0.644 nan 8.290 nan 0.000 0.430 294 T N -2.106 112.439 114.554 -0.016 0.000 3.007 294 T HA -0.022 4.336 4.350 0.014 0.000 0.270 294 T C 1.350 176.040 174.700 -0.016 0.000 1.107 294 T CA 1.293 63.382 62.100 -0.018 0.000 1.118 294 T CB -0.451 68.402 68.868 -0.024 0.000 0.889 294 T HN 0.441 nan 8.240 nan 0.000 0.506 295 S N -1.188 114.503 115.700 -0.015 0.000 2.937 295 S HA 0.546 5.024 4.470 0.014 0.000 0.252 295 S C 0.206 174.797 174.600 -0.015 0.000 1.022 295 S CA -0.563 57.631 58.200 -0.009 0.000 1.079 295 S CB 0.455 63.653 63.200 -0.003 0.000 1.035 295 S HN 0.361 nan 8.310 nan 0.000 0.594 296 S N 1.239 116.918 115.700 -0.035 0.000 2.911 296 S HA 0.794 5.272 4.470 0.014 0.000 0.319 296 S C -2.164 172.359 174.600 -0.127 0.000 1.154 296 S CA -0.308 57.858 58.200 -0.056 0.000 0.857 296 S CB 1.579 64.758 63.200 -0.034 0.000 1.279 296 S HN 0.636 nan 8.310 nan 0.000 0.593 297 D N -1.025 119.264 120.400 -0.184 0.000 2.639 297 D HA 0.279 4.927 4.640 0.014 0.000 0.271 297 D C 0.964 177.121 176.300 -0.238 0.000 1.254 297 D CA -0.522 53.281 54.000 -0.330 0.000 0.810 297 D CB -0.099 40.207 40.800 -0.823 0.000 1.351 297 D HN 0.510 nan 8.370 nan 0.000 0.427 298 I N -2.678 117.737 120.570 -0.258 0.000 2.493 298 I HA -0.124 4.054 4.170 0.014 0.000 0.254 298 I C 1.234 177.295 176.117 -0.094 0.000 1.160 298 I CA 1.062 62.258 61.300 -0.174 0.000 1.445 298 I CB -0.795 36.953 38.000 -0.420 0.000 1.086 298 I HN 0.335 nan 8.210 nan 0.000 0.433 299 T N 1.378 115.801 114.554 -0.217 0.000 2.746 299 T HA -0.123 4.236 4.350 0.014 0.000 0.267 299 T C 1.850 176.470 174.700 -0.133 0.000 1.039 299 T CA 1.766 63.740 62.100 -0.209 0.000 1.142 299 T CB -0.194 68.426 68.868 -0.413 0.000 0.866 299 T HN 0.449 nan 8.240 nan 0.000 0.444 300 K N 0.551 120.891 120.400 -0.100 0.000 2.103 300 K HA 0.040 4.368 4.320 0.014 0.000 0.204 300 K C 2.338 178.993 176.600 0.092 0.000 1.052 300 K CA 0.570 56.858 56.287 0.002 0.000 0.945 300 K CB -0.316 32.216 32.500 0.053 0.000 0.722 300 K HN 0.125 nan 8.250 nan 0.000 0.443 301 V N 1.663 121.624 119.914 0.079 0.000 2.287 301 V HA -0.307 3.821 4.120 0.014 0.000 0.248 301 V C 2.382 178.569 176.094 0.154 0.000 1.053 301 V CA 2.190 64.567 62.300 0.128 0.000 1.027 301 V CB -0.740 31.166 31.823 0.138 0.000 0.646 301 V HN 0.370 nan 8.190 nan 0.000 0.447 302 A N -0.124 122.785 122.820 0.148 0.000 1.877 302 A HA -0.210 4.118 4.320 0.014 0.000 0.216 302 A C 2.180 179.783 177.584 0.031 0.000 1.186 302 A CA 2.127 54.217 52.037 0.089 0.000 0.620 302 A CB -0.683 18.352 19.000 0.059 0.000 0.822 302 A HN 0.461 nan 8.150 nan 0.000 0.443 303 L N -0.614 120.568 121.223 -0.069 0.000 2.021 303 L HA -0.251 4.098 4.340 0.014 0.000 0.215 303 L C 2.350 179.148 176.870 -0.119 0.000 1.074 303 L CA 2.532 57.253 54.840 -0.199 0.000 0.760 303 L CB -0.785 41.058 42.059 -0.359 0.000 0.889 303 L HN 0.544 nan 8.230 nan 0.000 0.433 304 H N -1.181 117.945 119.070 0.093 0.000 2.415 304 H HA 0.003 4.566 4.556 0.013 0.000 0.297 304 H C 2.185 177.588 175.328 0.125 0.000 1.048 304 H CA 1.854 57.965 56.048 0.106 0.000 1.365 304 H CB -0.520 29.279 29.762 0.062 0.000 1.421 304 H HN 0.551 nan 8.280 nan 0.000 0.533 305 T N -0.763 113.930 114.554 0.230 0.000 2.821 305 T HA -0.237 4.121 4.350 0.014 0.000 0.267 305 T C 2.026 176.853 174.700 0.211 0.000 1.046 305 T CA 1.154 63.373 62.100 0.198 0.000 1.139 305 T CB -1.014 67.983 68.868 0.214 0.000 0.871 305 T HN 0.320 nan 8.240 nan 0.000 0.454 306 Y N 4.365 124.733 120.300 0.113 0.000 2.073 306 Y HA -0.323 4.236 4.550 0.014 0.000 0.270 306 Y C 1.486 177.533 175.900 0.246 0.000 1.226 306 Y CA 2.443 60.647 58.100 0.173 0.000 1.117 306 Y CB -0.424 38.077 38.460 0.069 0.000 0.939 306 Y HN 0.529 nan 8.280 nan 0.000 0.504 307 D N -1.284 119.181 120.400 0.109 0.000 2.571 307 D HA 0.186 4.834 4.640 0.014 0.000 0.239 307 D C -0.337 175.975 176.300 0.020 0.000 1.267 307 D CA -0.074 53.903 54.000 -0.039 0.000 0.823 307 D CB -0.367 40.508 40.800 0.126 0.000 1.056 307 D HN 0.109 nan 8.370 nan 0.000 0.494 308 S N -0.505 115.219 115.700 0.040 0.000 2.586 308 S HA 0.530 5.008 4.470 0.014 0.000 0.274 308 S C 1.440 176.020 174.600 -0.033 0.000 1.281 308 S CA -0.263 57.955 58.200 0.029 0.000 1.035 308 S CB 1.683 64.914 63.200 0.052 0.000 0.962 308 S HN 0.399 nan 8.310 nan 0.000 0.512 309 G N 0.685 109.477 108.800 -0.014 0.000 2.683 309 G HA2 0.468 4.436 3.960 0.014 0.000 0.213 309 G HA3 0.468 4.436 3.960 0.014 0.000 0.213 309 G C 0.163 174.963 174.900 -0.168 0.000 1.142 309 G CA 0.483 45.574 45.100 -0.016 0.000 0.793 309 G HN 0.951 nan 8.290 nan 0.000 0.534 310 A N -0.985 121.783 122.820 -0.087 0.000 2.608 310 A HA 0.679 5.007 4.320 0.014 0.000 0.292 310 A C -1.117 176.487 177.584 0.032 0.000 1.066 310 A CA -0.072 51.935 52.037 -0.050 0.000 0.676 310 A CB 1.262 20.257 19.000 -0.008 0.000 1.277 310 A HN 1.175 nan 8.150 nan 0.000 0.413 311 V N -2.253 117.724 119.914 0.104 0.000 3.040 311 V HA 1.034 5.163 4.120 0.014 0.000 0.312 311 V C -0.143 176.102 176.094 0.252 0.000 1.115 311 V CA -0.367 62.028 62.300 0.159 0.000 0.998 311 V CB 1.380 33.347 31.823 0.240 0.000 1.042 311 V HN 2.438 nan 8.190 nan 0.000 0.433 312 A N 2.014 124.963 122.820 0.215 0.000 2.414 312 A HA 0.943 5.272 4.320 0.014 0.000 0.306 312 A C -1.515 176.132 177.584 0.106 0.000 1.054 312 A CA -0.423 51.809 52.037 0.325 0.000 0.724 312 A CB 1.480 20.788 19.000 0.514 0.000 1.267 312 A HN 0.846 nan 8.150 nan 0.000 0.418 313 F N 0.734 120.677 119.950 -0.012 0.000 2.520 313 F HA 0.758 5.293 4.527 0.014 0.000 0.322 313 F C 0.500 176.087 175.800 -0.355 0.000 1.103 313 F CA -0.078 57.842 58.000 -0.135 0.000 0.926 313 F CB 2.536 41.476 39.000 -0.099 0.000 1.154 313 F HN 0.837 nan 8.300 nan 0.000 0.453 314 A N 1.864 124.499 122.820 -0.308 0.000 2.515 314 A HA 0.829 5.157 4.320 0.014 0.000 0.298 314 A C -1.087 176.322 177.584 -0.292 0.000 1.059 314 A CA -0.623 51.053 52.037 -0.603 0.000 0.698 314 A CB 2.038 20.188 19.000 -1.417 0.000 1.289 314 A HN 0.690 nan 8.150 nan 0.000 0.404 315 S N 1.711 117.267 115.700 -0.241 0.000 2.542 315 S HA 0.756 5.235 4.470 0.014 0.000 0.276 315 S C -3.265 171.264 174.600 -0.118 0.000 1.148 315 S CA -0.916 57.208 58.200 -0.128 0.000 0.886 315 S CB 1.928 65.075 63.200 -0.088 0.000 1.109 315 S HN 0.556 nan 8.310 nan 0.000 0.458 316 P HA 0.205 nan 4.420 nan 0.000 0.272 316 P C -0.540 176.688 177.300 -0.118 0.000 1.240 316 P CA -0.106 62.931 63.100 -0.105 0.000 0.791 316 P CB 0.042 31.708 31.700 -0.057 0.000 0.978 317 T N 2.015 116.472 114.554 -0.161 0.000 2.799 317 T HA 0.247 4.605 4.350 0.014 0.000 0.296 317 T C 0.040 174.635 174.700 -0.175 0.000 0.947 317 T CA 0.341 62.328 62.100 -0.188 0.000 1.141 317 T CB -0.403 68.305 68.868 -0.266 0.000 0.891 317 T HN 0.215 nan 8.240 nan 0.000 0.533 318 L N 5.606 126.761 121.223 -0.113 0.000 2.343 318 L HA 0.449 4.797 4.340 0.014 0.000 0.278 318 L C -0.151 176.694 176.870 -0.042 0.000 0.996 318 L CA -0.238 54.566 54.840 -0.060 0.000 0.831 318 L CB 0.645 42.690 42.059 -0.024 0.000 1.232 318 L HN 0.583 nan 8.230 nan 0.000 0.413 319 N N 4.947 123.641 118.700 -0.009 0.000 2.714 319 N HA -0.255 4.493 4.740 0.014 0.000 0.253 319 N C -0.081 175.428 175.510 -0.002 0.000 1.024 319 N CA 1.081 54.151 53.050 0.035 0.000 0.726 319 N CB -1.060 37.453 38.487 0.045 0.000 0.908 319 N HN 0.841 nan 8.380 nan 0.000 0.542 320 N N -3.237 115.432 118.700 -0.050 0.000 2.800 320 N HA -0.190 4.558 4.740 0.014 0.000 0.250 320 N C 0.128 175.590 175.510 -0.081 0.000 1.078 320 N CA 1.853 54.862 53.050 -0.069 0.000 0.804 320 N CB -0.865 37.614 38.487 -0.014 0.000 1.135 320 N HN 0.740 nan 8.380 nan 0.000 0.565 321 T N -0.951 113.552 114.554 -0.084 0.000 2.626 321 T HA 0.631 4.989 4.350 0.014 0.000 0.299 321 T C -0.508 174.140 174.700 -0.087 0.000 1.181 321 T CA -0.356 61.696 62.100 -0.081 0.000 1.053 321 T CB 1.153 69.987 68.868 -0.055 0.000 1.566 321 T HN 0.210 nan 8.240 nan 0.000 0.486 322 M N 1.048 120.603 119.600 -0.075 0.000 2.227 322 M HA 0.545 5.033 4.480 0.014 0.000 0.316 322 M C 0.072 176.344 176.300 -0.046 0.000 1.144 322 M CA -0.545 54.713 55.300 -0.069 0.000 1.121 322 M CB 0.283 32.845 32.600 -0.064 0.000 1.440 322 M HN 0.503 nan 8.290 nan 0.000 0.473 323 M N 1.532 121.109 119.600 -0.038 0.000 2.249 323 M HA 0.094 4.583 4.480 0.014 0.000 0.340 323 M C -1.658 174.635 176.300 -0.012 0.000 1.166 323 M CA -1.205 54.082 55.300 -0.022 0.000 1.115 323 M CB 0.182 32.771 32.600 -0.017 0.000 1.606 323 M HN 0.495 nan 8.290 nan 0.000 0.448 324 P HA -0.185 nan 4.420 nan 0.000 0.216 324 P C 1.255 178.558 177.300 0.005 0.000 1.150 324 P CA 1.656 64.755 63.100 -0.002 0.000 0.843 324 P CB -0.036 31.665 31.700 0.001 0.000 0.787 325 S N -1.404 114.299 115.700 0.005 0.000 2.382 325 S HA -0.120 4.358 4.470 0.014 0.000 0.228 325 S C 1.948 176.566 174.600 0.030 0.000 1.027 325 S CA 1.475 59.681 58.200 0.010 0.000 0.991 325 S CB -1.676 61.525 63.200 0.002 0.000 0.823 325 S HN -0.016 nan 8.310 nan 0.000 0.469 326 V N 2.374 122.309 119.914 0.034 0.000 2.488 326 V HA 0.022 4.151 4.120 0.014 0.000 0.246 326 V C 3.119 179.251 176.094 0.064 0.000 1.046 326 V CA 1.273 63.619 62.300 0.078 0.000 1.053 326 V CB -1.469 30.393 31.823 0.064 0.000 0.679 326 V HN 0.642 nan 8.190 nan 0.000 0.458 327 A N 0.384 123.216 122.820 0.020 0.000 1.908 327 A HA -0.178 4.150 4.320 0.014 0.000 0.218 327 A C 2.423 180.019 177.584 0.021 0.000 1.181 327 A CA 2.271 54.309 52.037 0.002 0.000 0.627 327 A CB -0.741 18.254 19.000 -0.008 0.000 0.818 327 A HN 0.565 nan 8.150 nan 0.000 0.445 328 A N -0.289 122.550 122.820 0.031 0.000 1.898 328 A HA 0.199 4.527 4.320 0.014 0.000 0.216 328 A C 2.519 180.153 177.584 0.082 0.000 1.181 328 A CA 2.025 54.086 52.037 0.039 0.000 0.620 328 A CB -1.026 17.982 19.000 0.013 0.000 0.819 328 A HN 1.071 nan 8.150 nan 0.000 0.442 329 A N -0.329 122.558 122.820 0.111 0.000 1.902 329 A HA -0.026 4.302 4.320 0.014 0.000 0.217 329 A C 2.180 179.892 177.584 0.212 0.000 1.181 329 A CA 1.493 53.653 52.037 0.205 0.000 0.623 329 A CB -0.584 18.578 19.000 0.269 0.000 0.818 329 A HN 0.464 nan 8.150 nan 0.000 0.443 330 L N 0.015 121.290 121.223 0.087 0.000 2.056 330 L HA -0.205 4.144 4.340 0.014 0.000 0.207 330 L C 2.666 179.518 176.870 -0.030 0.000 1.078 330 L CA 1.412 56.197 54.840 -0.090 0.000 0.749 330 L CB -0.663 41.271 42.059 -0.209 0.000 0.901 330 L HN 0.583 nan 8.230 nan 0.000 0.433 331 N N 0.098 118.811 118.700 0.022 0.000 2.061 331 N HA -0.320 4.428 4.740 0.014 0.000 0.193 331 N C 2.045 177.619 175.510 0.106 0.000 1.030 331 N CA 2.036 55.114 53.050 0.047 0.000 0.856 331 N CB -0.277 38.246 38.487 0.060 0.000 1.023 331 N HN 0.293 nan 8.380 nan 0.000 0.424 332 Y N 1.460 121.761 120.300 0.001 0.000 2.163 332 Y HA -0.068 4.492 4.550 0.016 0.000 0.288 332 Y C 2.586 178.492 175.900 0.011 0.000 1.136 332 Y CA 1.068 59.175 58.100 0.012 0.000 1.147 332 Y CB -0.635 37.841 38.460 0.026 0.000 0.987 332 Y HN -0.103 nan 8.280 nan 0.000 0.509 333 V N 0.807 120.754 119.914 0.054 0.000 2.343 333 V HA -0.295 3.833 4.120 0.014 0.000 0.247 333 V C 2.568 178.618 176.094 -0.073 0.000 1.051 333 V CA 2.188 64.474 62.300 -0.024 0.000 1.036 333 V CB -0.688 31.185 31.823 0.083 0.000 0.654 333 V HN 0.338 nan 8.190 nan 0.000 0.451 334 R N 0.330 120.788 120.500 -0.070 0.000 2.080 334 R HA -0.156 4.192 4.340 0.014 0.000 0.236 334 R C 2.350 178.602 176.300 -0.081 0.000 1.137 334 R CA 2.012 58.067 56.100 -0.075 0.000 0.943 334 R CB -0.855 29.404 30.300 -0.069 0.000 0.846 334 R HN 0.511 nan 8.270 nan 0.000 0.431 335 G N 0.820 109.570 108.800 -0.084 0.000 2.442 335 G HA2 -0.211 3.757 3.960 0.014 0.000 0.219 335 G HA3 -0.211 3.757 3.960 0.014 0.000 0.219 335 G C 1.372 176.173 174.900 -0.165 0.000 1.141 335 G CA 0.678 45.718 45.100 -0.100 0.000 0.763 335 G HN 0.299 nan 8.290 nan 0.000 0.554 336 L N 1.054 122.147 121.223 -0.216 0.000 2.558 336 L HA 0.115 4.463 4.340 0.014 0.000 0.225 336 L C 2.047 178.852 176.870 -0.109 0.000 1.128 336 L CA 0.854 55.561 54.840 -0.222 0.000 0.868 336 L CB -0.267 41.595 42.059 -0.329 0.000 1.006 336 L HN 0.498 nan 8.230 nan 0.000 0.454 337 T N -4.131 110.377 114.554 -0.077 0.000 5.221 337 T HA -0.290 4.069 4.350 0.014 0.000 0.299 337 T C 0.870 175.597 174.700 0.046 0.000 1.489 337 T CA 1.245 63.332 62.100 -0.021 0.000 2.593 337 T CB -2.302 66.551 68.868 -0.025 0.000 1.859 337 T HN 0.339 nan 8.240 nan 0.000 0.982 338 L N 0.209 121.468 121.223 0.059 0.000 2.265 338 L HA 0.149 4.498 4.340 0.014 0.000 0.215 338 L C 2.499 179.445 176.870 0.126 0.000 1.117 338 L CA 2.111 57.035 54.840 0.141 0.000 0.782 338 L CB -0.479 41.661 42.059 0.135 0.000 0.914 338 L HN 0.813 nan 8.230 nan 0.000 0.441 339 I N -3.905 116.708 120.570 0.070 0.000 4.009 339 I HA 0.166 4.344 4.170 0.014 0.000 0.331 339 I C 0.789 176.915 176.117 0.015 0.000 1.462 339 I CA -0.532 60.791 61.300 0.039 0.000 1.117 339 I CB 0.021 38.052 38.000 0.052 0.000 1.091 339 I HN -0.055 nan 8.210 nan 0.000 0.410 340 K N 2.453 122.874 120.400 0.035 0.000 2.472 340 K HA 0.172 4.500 4.320 0.014 0.000 0.280 340 K C 1.295 177.932 176.600 0.063 0.000 1.028 340 K CA 1.392 57.700 56.287 0.034 0.000 1.045 340 K CB 0.159 32.681 32.500 0.035 0.000 0.902 340 K HN 0.572 nan 8.250 nan 0.000 0.478 341 G N 3.240 112.076 108.800 0.060 0.000 2.184 341 G HA2 -0.295 3.673 3.960 0.014 0.000 0.264 341 G HA3 -0.295 3.673 3.960 0.014 0.000 0.264 341 G C -0.305 174.642 174.900 0.078 0.000 0.975 341 G CA 0.442 45.610 45.100 0.114 0.000 0.642 341 G HN 0.615 nan 8.290 nan 0.000 0.536 342 K N 1.189 121.533 120.400 -0.094 0.000 2.143 342 K HA 0.440 4.768 4.320 0.014 0.000 0.272 342 K C -2.597 173.925 176.600 -0.130 0.000 1.001 342 K CA -1.979 54.080 56.287 -0.381 0.000 0.915 342 K CB 1.265 33.524 32.500 -0.403 0.000 1.047 342 K HN -0.021 nan 8.250 nan 0.000 0.458 343 P HA -0.047 nan 4.420 nan 0.000 0.264 343 P C -1.362 176.064 177.300 0.210 0.000 1.193 343 P CA 0.261 63.443 63.100 0.136 0.000 0.763 343 P CB 0.659 32.390 31.700 0.052 0.000 0.810 344 A N 3.700 126.702 122.820 0.303 0.000 2.427 344 A HA 0.695 5.024 4.320 0.014 0.000 0.298 344 A C -1.642 176.060 177.584 0.197 0.000 1.036 344 A CA -0.437 51.741 52.037 0.235 0.000 0.701 344 A CB 0.834 19.906 19.000 0.120 0.000 1.250 344 A HN 0.411 nan 8.150 nan 0.000 0.412 345 F N 1.788 121.791 119.950 0.088 0.000 2.561 345 F HA 0.822 5.357 4.527 0.013 0.000 0.321 345 F C 0.041 175.921 175.800 0.133 0.000 1.065 345 F CA -0.306 57.706 58.000 0.021 0.000 0.934 345 F CB 2.140 41.226 39.000 0.145 0.000 1.215 345 F HN 0.903 nan 8.300 nan 0.000 0.471 346 A N 4.325 126.774 122.820 -0.617 0.000 2.475 346 A HA 0.857 5.186 4.320 0.014 0.000 0.301 346 A C -1.838 175.512 177.584 -0.390 0.000 1.059 346 A CA -0.435 51.390 52.037 -0.354 0.000 0.710 346 A CB 1.085 19.929 19.000 -0.260 0.000 1.288 346 A HN 0.961 nan 8.150 nan 0.000 0.408 347 F N -0.950 118.867 119.950 -0.222 0.000 2.741 347 F HA 0.937 5.472 4.527 0.013 0.000 0.313 347 F C -0.034 175.770 175.800 0.006 0.000 1.153 347 F CA -0.540 57.406 58.000 -0.090 0.000 0.931 347 F CB 1.106 40.152 39.000 0.076 0.000 1.335 347 F HN 1.514 nan 8.300 nan 0.000 0.460 348 G N -0.089 108.833 108.800 0.203 0.000 2.358 348 G HA2 0.640 4.608 3.960 0.014 0.000 0.301 348 G HA3 0.640 4.608 3.960 0.014 0.000 0.301 348 G C -1.943 172.803 174.900 -0.256 0.000 1.539 348 G CA -0.315 44.785 45.100 -0.001 0.000 0.893 348 G HN 1.332 nan 8.290 nan 0.000 0.636 349 A N -0.229 122.283 122.820 -0.514 0.000 2.287 349 A HA 0.983 5.311 4.320 0.014 0.000 0.273 349 A C -0.231 177.088 177.584 -0.443 0.000 1.091 349 A CA 0.218 51.667 52.037 -0.979 0.000 0.817 349 A CB 0.324 18.882 19.000 -0.738 0.000 1.069 349 A HN 2.051 nan 8.150 nan 0.000 0.492 350 F N -2.555 117.017 119.950 -0.629 0.000 2.685 350 F HA 0.709 5.244 4.527 0.013 0.000 0.315 350 F C 0.586 175.916 175.800 -0.782 0.000 1.126 350 F CA -0.336 57.307 58.000 -0.595 0.000 0.950 350 F CB 1.098 39.805 39.000 -0.487 0.000 1.360 350 F HN 0.602 nan 8.300 nan 0.000 0.469 351 G N -0.170 108.153 108.800 -0.795 0.000 2.645 351 G HA2 0.141 4.109 3.960 0.014 0.000 0.207 351 G HA3 0.141 4.109 3.960 0.014 0.000 0.207 351 G C 0.315 175.120 174.900 -0.159 0.000 1.145 351 G CA 0.546 45.014 45.100 -1.053 0.000 0.831 351 G HN 0.966 nan 8.290 nan 0.000 0.563 352 W N -1.549 119.798 121.300 0.077 0.000 2.926 352 W HA 0.592 5.260 4.660 0.013 0.000 0.221 352 W C 0.080 176.700 176.519 0.169 0.000 1.030 352 W CA 0.303 57.741 57.345 0.155 0.000 1.330 352 W CB 0.577 30.091 29.460 0.090 0.000 0.787 352 W HN 0.140 nan 8.180 nan 0.000 0.736 353 S N 1.807 117.408 115.700 -0.164 0.000 2.736 353 S HA 0.301 4.779 4.470 0.014 0.000 0.285 353 S C -1.171 173.100 174.600 -0.549 0.000 1.163 353 S CA -0.617 57.425 58.200 -0.263 0.000 1.025 353 S CB 0.334 63.481 63.200 -0.087 0.000 1.030 353 S HN 0.147 nan 8.310 nan 0.000 0.486 354 N N 3.887 122.024 118.700 -0.939 0.000 2.400 354 N HA 0.251 4.999 4.740 0.014 0.000 0.267 354 N C 0.906 176.132 175.510 -0.472 0.000 1.208 354 N CA 0.066 52.529 53.050 -0.979 0.000 0.951 354 N CB 0.357 38.083 38.487 -1.268 0.000 1.227 354 N HN 0.543 nan 8.380 nan 0.000 0.488 355 R N 2.787 123.082 120.500 -0.341 0.000 2.383 355 R HA 0.230 4.578 4.340 0.014 0.000 0.205 355 R C 1.445 177.635 176.300 -0.182 0.000 0.875 355 R CA 0.628 56.591 56.100 -0.227 0.000 1.039 355 R CB -0.756 29.433 30.300 -0.184 0.000 1.267 355 R HN 0.529 nan 8.270 nan 0.000 0.635 356 A N 1.206 123.918 122.820 -0.180 0.000 1.877 356 A HA -0.083 4.245 4.320 0.014 0.000 0.216 356 A C 2.227 179.724 177.584 -0.145 0.000 1.186 356 A CA 1.643 53.593 52.037 -0.145 0.000 0.620 356 A CB -0.596 18.322 19.000 -0.136 0.000 0.822 356 A HN 0.016 nan 8.150 nan 0.000 0.443 357 V N 0.464 120.282 119.914 -0.159 0.000 2.261 357 V HA -0.152 3.976 4.120 0.014 0.000 0.246 357 V C -0.087 175.915 176.094 -0.154 0.000 1.047 357 V CA 2.453 64.659 62.300 -0.157 0.000 1.015 357 V CB -1.588 30.150 31.823 -0.142 0.000 0.642 357 V HN 0.358 nan 8.190 nan 0.000 0.446 358 P HA -0.148 nan 4.420 nan 0.000 0.216 358 P C 1.082 178.308 177.300 -0.122 0.000 1.153 358 P CA 1.633 64.652 63.100 -0.135 0.000 0.858 358 P CB -0.054 31.563 31.700 -0.138 0.000 0.789 359 D N -1.107 119.221 120.400 -0.121 0.000 2.144 359 D HA -0.088 4.560 4.640 0.014 0.000 0.200 359 D C 1.985 178.216 176.300 -0.115 0.000 0.978 359 D CA 0.919 54.855 54.000 -0.107 0.000 0.833 359 D CB -0.662 40.079 40.800 -0.098 0.000 0.961 359 D HN 0.188 nan 8.370 nan 0.000 0.470 360 I N 0.220 120.715 120.570 -0.126 0.000 2.202 360 I HA -0.220 3.958 4.170 0.014 0.000 0.242 360 I C 2.400 178.425 176.117 -0.153 0.000 1.091 360 I CA 0.534 61.750 61.300 -0.140 0.000 1.368 360 I CB -0.147 37.776 38.000 -0.127 0.000 1.058 360 I HN -0.115 nan 8.210 nan 0.000 0.410 361 V N 1.128 120.955 119.914 -0.146 0.000 2.287 361 V HA -0.350 3.779 4.120 0.014 0.000 0.248 361 V C 2.724 178.746 176.094 -0.119 0.000 1.053 361 V CA 2.196 64.412 62.300 -0.140 0.000 1.027 361 V CB -1.001 30.738 31.823 -0.140 0.000 0.646 361 V HN 0.521 nan 8.190 nan 0.000 0.447 362 A N -0.220 122.535 122.820 -0.108 0.000 1.902 362 A HA -0.260 4.068 4.320 0.014 0.000 0.217 362 A C 2.193 179.719 177.584 -0.097 0.000 1.181 362 A CA 2.107 54.090 52.037 -0.091 0.000 0.623 362 A CB -0.502 18.449 19.000 -0.081 0.000 0.818 362 A HN 0.586 nan 8.150 nan 0.000 0.443 363 E N 0.247 120.377 120.200 -0.116 0.000 2.072 363 E HA -0.098 4.260 4.350 0.014 0.000 0.191 363 E C 1.823 178.331 176.600 -0.154 0.000 0.985 363 E CA 1.186 57.508 56.400 -0.130 0.000 0.801 363 E CB -0.445 29.167 29.700 -0.147 0.000 0.750 363 E HN 0.578 nan 8.360 nan 0.000 0.452 364 L N 0.068 121.183 121.223 -0.180 0.000 2.046 364 L HA -0.142 4.206 4.340 0.014 0.000 0.208 364 L C 2.921 179.726 176.870 -0.109 0.000 1.077 364 L CA 1.724 56.458 54.840 -0.177 0.000 0.747 364 L CB -0.415 41.542 42.059 -0.169 0.000 0.896 364 L HN 0.153 nan 8.230 nan 0.000 0.432 365 R N -0.134 120.312 120.500 -0.090 0.000 2.055 365 R HA -0.114 4.234 4.340 0.014 0.000 0.226 365 R C 1.682 177.951 176.300 -0.051 0.000 1.135 365 R CA 1.677 57.742 56.100 -0.059 0.000 0.959 365 R CB 0.046 30.312 30.300 -0.056 0.000 0.854 365 R HN 0.286 nan 8.270 nan 0.000 0.431 366 D N -1.172 119.194 120.400 -0.058 0.000 2.277 366 D HA 0.034 4.682 4.640 0.014 0.000 0.209 366 D C 1.524 177.793 176.300 -0.051 0.000 0.970 366 D CA 1.115 55.086 54.000 -0.048 0.000 0.874 366 D CB 0.014 40.786 40.800 -0.046 0.000 0.982 366 D HN 0.442 nan 8.370 nan 0.000 0.504 367 G N 0.030 108.790 108.800 -0.067 0.000 2.471 367 G HA2 -0.128 3.840 3.960 0.014 0.000 0.211 367 G HA3 -0.128 3.840 3.960 0.014 0.000 0.211 367 G C 1.625 176.484 174.900 -0.070 0.000 1.194 367 G CA 0.434 45.493 45.100 -0.068 0.000 0.816 367 G HN 0.303 nan 8.290 nan 0.000 0.545 368 C N 0.300 119.546 119.300 -0.090 0.000 2.500 368 C HA 0.284 4.752 4.460 0.014 0.000 0.273 368 C C 1.308 176.267 174.990 -0.051 0.000 1.428 368 C CA -0.310 58.659 59.018 -0.082 0.000 1.766 368 C CB -0.790 26.876 27.740 -0.123 0.000 1.817 368 C HN 0.582 nan 8.230 nan 0.000 0.543 369 K N 0.091 120.465 120.400 -0.044 0.000 3.077 369 K HA -0.199 4.130 4.320 0.014 0.000 0.264 369 K C 0.243 176.839 176.600 -0.007 0.000 1.008 369 K CA 0.200 56.474 56.287 -0.022 0.000 0.740 369 K CB -1.443 31.049 32.500 -0.013 0.000 1.273 369 K HN 0.660 nan 8.250 nan 0.000 0.477 370 A N 0.852 123.661 122.820 -0.018 0.000 2.313 370 A HA 0.214 4.543 4.320 0.014 0.000 0.261 370 A C 0.207 177.808 177.584 0.027 0.000 1.090 370 A CA -0.193 51.844 52.037 -0.000 0.000 0.807 370 A CB 0.448 19.440 19.000 -0.013 0.000 1.055 370 A HN 0.301 nan 8.150 nan 0.000 0.492 371 D N 1.212 121.649 120.400 0.061 0.000 2.508 371 D HA 0.244 4.892 4.640 0.014 0.000 0.224 371 D C -0.491 175.904 176.300 0.158 0.000 1.171 371 D CA 0.020 54.088 54.000 0.114 0.000 1.006 371 D CB -0.359 40.525 40.800 0.140 0.000 1.073 371 D HN 0.067 nan 8.370 nan 0.000 0.513 372 V N 6.540 126.494 119.914 0.067 0.000 2.223 372 V HA -0.011 4.117 4.120 0.014 0.000 0.249 372 V C 0.920 176.999 176.094 -0.025 0.000 1.233 372 V CA -0.466 61.817 62.300 -0.027 0.000 1.131 372 V CB -1.094 30.686 31.823 -0.072 0.000 1.298 372 V HN 0.460 nan 8.190 nan 0.000 0.498 373 Y N 0.610 120.962 120.300 0.086 0.000 2.439 373 Y HA 0.178 4.736 4.550 0.013 0.000 0.292 373 Y C 0.872 176.832 175.900 0.100 0.000 1.130 373 Y CA 0.360 58.509 58.100 0.083 0.000 1.254 373 Y CB 0.101 38.609 38.460 0.080 0.000 1.000 373 Y HN 0.493 nan 8.280 nan 0.000 0.554 374 D N 0.877 121.064 120.400 -0.355 0.000 2.389 374 D HA 0.142 4.790 4.640 0.014 0.000 0.256 374 D C -0.238 175.972 176.300 -0.150 0.000 1.239 374 D CA -0.367 53.568 54.000 -0.109 0.000 0.925 374 D CB 0.945 41.770 40.800 0.042 0.000 1.145 374 D HN 0.412 nan 8.370 nan 0.000 0.542 375 E N 1.726 121.874 120.200 -0.086 0.000 2.502 375 E HA -0.014 4.345 4.350 0.014 0.000 0.194 375 E C 1.704 178.245 176.600 -0.099 0.000 1.062 375 E CA 0.315 56.653 56.400 -0.104 0.000 0.867 375 E CB 0.442 30.102 29.700 -0.068 0.000 0.888 375 E HN 0.487 nan 8.360 nan 0.000 0.510 376 K N 1.348 121.708 120.400 -0.066 0.000 2.166 376 K HA 0.172 4.500 4.320 0.014 0.000 0.201 376 K C 1.234 177.781 176.600 -0.088 0.000 1.052 376 K CA 0.962 57.220 56.287 -0.048 0.000 0.969 376 K CB -0.925 31.582 32.500 0.012 0.000 0.761 376 K HN 0.274 nan 8.250 nan 0.000 0.459 377 G N -0.475 108.235 108.800 -0.151 0.000 2.575 377 G HA2 -0.202 3.766 3.960 0.014 0.000 0.267 377 G HA3 -0.202 3.766 3.960 0.014 0.000 0.267 377 G C -0.083 174.821 174.900 0.007 0.000 1.264 377 G CA 0.168 45.059 45.100 -0.349 0.000 0.935 377 G HN 0.785 nan 8.290 nan 0.000 0.568 378 I N 1.654 122.273 120.570 0.082 0.000 2.447 378 I HA 0.563 4.741 4.170 0.014 0.000 0.287 378 I C 0.435 176.746 176.117 0.323 0.000 1.023 378 I CA -0.094 61.368 61.300 0.270 0.000 1.083 378 I CB 2.269 40.477 38.000 0.347 0.000 1.245 378 I HN 0.947 nan 8.210 nan 0.000 0.434 379 T N 2.778 117.526 114.554 0.324 0.000 2.916 379 T HA 0.864 5.222 4.350 0.014 0.000 0.292 379 T C -0.740 174.249 174.700 0.480 0.000 1.055 379 T CA -0.728 61.582 62.100 0.351 0.000 1.009 379 T CB 2.171 71.206 68.868 0.279 0.000 1.118 379 T HN 0.402 nan 8.240 nan 0.000 0.497 380 F N -1.754 118.289 119.950 0.156 0.000 2.678 380 F HA 0.655 5.190 4.527 0.013 0.000 0.308 380 F C -0.947 174.472 175.800 -0.633 0.000 1.118 380 F CA -1.448 56.492 58.000 -0.100 0.000 0.959 380 F CB 1.681 40.681 39.000 0.002 0.000 1.305 380 F HN 0.787 nan 8.300 nan 0.000 0.443 381 K N 3.006 123.030 120.400 -0.627 0.000 2.284 381 K HA 0.403 4.731 4.320 0.014 0.000 0.287 381 K C -0.315 176.150 176.600 -0.225 0.000 1.081 381 K CA -0.125 55.651 56.287 -0.851 0.000 0.910 381 K CB 0.058 32.187 32.500 -0.618 0.000 1.088 381 K HN 0.742 nan 8.250 nan 0.000 0.478 382 F N 0.483 120.274 119.950 -0.266 0.000 2.555 382 F HA -0.394 4.141 4.527 0.013 0.000 0.693 382 F C 0.392 176.253 175.800 0.101 0.000 0.487 382 F CA 1.808 59.762 58.000 -0.075 0.000 0.748 382 F CB -1.355 37.608 39.000 -0.062 0.000 1.624 382 F HN 0.685 nan 8.300 nan 0.000 0.266 383 N N -0.567 118.355 118.700 0.370 0.000 2.284 383 N HA 0.410 5.159 4.740 0.014 0.000 0.289 383 N C -0.943 174.624 175.510 0.094 0.000 1.179 383 N CA -0.429 52.745 53.050 0.207 0.000 0.774 383 N CB 1.078 39.550 38.487 -0.024 0.000 1.548 383 N HN 0.183 nan 8.380 nan 0.000 0.473 384 Y N -0.728 119.536 120.300 -0.060 0.000 2.295 384 Y HA 0.701 5.259 4.550 0.013 0.000 0.331 384 Y C 0.593 176.407 175.900 -0.144 0.000 1.311 384 Y CA -0.660 57.231 58.100 -0.349 0.000 1.430 384 Y CB 0.128 38.357 38.460 -0.385 0.000 1.339 384 Y HN 0.449 nan 8.280 nan 0.000 0.552 385 T N -2.665 111.919 114.554 0.050 0.000 2.887 385 T HA 0.319 4.677 4.350 0.014 0.000 0.292 385 T C 0.368 175.129 174.700 0.100 0.000 1.087 385 T CA -0.864 61.265 62.100 0.048 0.000 1.009 385 T CB 1.807 70.674 68.868 -0.002 0.000 1.203 385 T HN 0.781 nan 8.240 nan 0.000 0.518 386 E N 0.444 120.685 120.200 0.068 0.000 2.130 386 E HA -0.221 4.137 4.350 0.014 0.000 0.196 386 E C 2.482 179.080 176.600 -0.002 0.000 0.998 386 E CA 1.918 58.335 56.400 0.029 0.000 0.806 386 E CB -0.266 29.441 29.700 0.011 0.000 0.738 386 E HN 0.895 nan 8.360 nan 0.000 0.459 387 E N 1.148 121.347 120.200 -0.001 0.000 2.072 387 E HA -0.140 4.218 4.350 0.014 0.000 0.191 387 E C 1.931 178.523 176.600 -0.013 0.000 0.985 387 E CA 1.011 57.407 56.400 -0.006 0.000 0.801 387 E CB -0.822 28.880 29.700 0.003 0.000 0.750 387 E HN 0.185 nan 8.360 nan 0.000 0.452 388 L N -0.268 120.939 121.223 -0.027 0.000 2.046 388 L HA -0.095 4.253 4.340 0.014 0.000 0.208 388 L C 2.915 179.732 176.870 -0.089 0.000 1.077 388 L CA 1.112 55.911 54.840 -0.069 0.000 0.747 388 L CB -0.292 41.667 42.059 -0.168 0.000 0.896 388 L HN 0.319 nan 8.230 nan 0.000 0.432 389 L N -0.490 120.681 121.223 -0.086 0.000 2.042 389 L HA -0.272 4.077 4.340 0.014 0.000 0.210 389 L C 2.579 179.421 176.870 -0.048 0.000 1.076 389 L CA 1.571 56.348 54.840 -0.105 0.000 0.749 389 L CB -0.594 41.397 42.059 -0.113 0.000 0.893 389 L HN 0.372 nan 8.230 nan 0.000 0.432 390 E N 0.140 120.318 120.200 -0.037 0.000 2.077 390 E HA -0.309 4.049 4.350 0.014 0.000 0.193 390 E C 2.232 178.852 176.600 0.034 0.000 0.989 390 E CA 1.414 57.804 56.400 -0.016 0.000 0.800 390 E CB -0.020 29.657 29.700 -0.038 0.000 0.746 390 E HN 0.464 nan 8.360 nan 0.000 0.452 391 Q N -0.117 119.690 119.800 0.012 0.000 2.124 391 Q HA -0.179 4.169 4.340 0.014 0.000 0.202 391 Q C 2.019 178.021 176.000 0.003 0.000 0.977 391 Q CA 1.433 57.250 55.803 0.024 0.000 0.850 391 Q CB -0.162 28.597 28.738 0.035 0.000 0.901 391 Q HN 0.345 nan 8.270 nan 0.000 0.429 392 A N -0.013 122.787 122.820 -0.034 0.000 1.898 392 A HA -0.214 4.114 4.320 0.014 0.000 0.216 392 A C 1.887 179.406 177.584 -0.108 0.000 1.181 392 A CA 1.365 53.333 52.037 -0.114 0.000 0.620 392 A CB -1.097 17.786 19.000 -0.195 0.000 0.819 392 A HN 0.676 nan 8.150 nan 0.000 0.442 393 Y N 1.578 121.787 120.300 -0.152 0.000 2.128 393 Y HA -0.266 4.292 4.550 0.013 0.000 0.284 393 Y C 2.214 178.039 175.900 -0.125 0.000 1.154 393 Y CA 2.276 60.296 58.100 -0.133 0.000 1.149 393 Y CB -0.242 38.156 38.460 -0.103 0.000 0.976 393 Y HN 0.340 nan 8.280 nan 0.000 0.505 394 N N 0.447 119.200 118.700 0.089 0.000 2.120 394 N HA -0.165 4.583 4.740 0.014 0.000 0.188 394 N C 1.994 177.421 175.510 -0.139 0.000 1.024 394 N CA 1.455 54.505 53.050 -0.000 0.000 0.852 394 N CB -0.876 37.639 38.487 0.046 0.000 1.003 394 N HN 0.519 nan 8.380 nan 0.000 0.424 395 A N 0.558 123.268 122.820 -0.183 0.000 1.978 395 A HA -0.020 4.308 4.320 0.014 0.000 0.220 395 A C 2.360 179.685 177.584 -0.433 0.000 1.170 395 A CA 1.909 53.728 52.037 -0.364 0.000 0.636 395 A CB -1.098 17.598 19.000 -0.507 0.000 0.810 395 A HN 0.370 nan 8.150 nan 0.000 0.448 396 G N -0.627 107.952 108.800 -0.369 0.000 2.394 396 G HA2 -0.053 3.915 3.960 0.014 0.000 0.215 396 G HA3 -0.053 3.915 3.960 0.014 0.000 0.215 396 G C 1.495 176.200 174.900 -0.325 0.000 1.165 396 G CA 1.094 45.987 45.100 -0.345 0.000 0.784 396 G HN 0.302 nan 8.290 nan 0.000 0.535 397 V N 1.498 121.191 119.914 -0.368 0.000 2.287 397 V HA -0.235 3.893 4.120 0.014 0.000 0.248 397 V C 2.462 178.433 176.094 -0.206 0.000 1.053 397 V CA 2.499 64.627 62.300 -0.287 0.000 1.027 397 V CB -0.531 31.153 31.823 -0.232 0.000 0.646 397 V HN 0.528 nan 8.190 nan 0.000 0.447 398 D N -0.480 119.798 120.400 -0.204 0.000 2.144 398 D HA -0.180 4.468 4.640 0.014 0.000 0.200 398 D C 1.946 178.106 176.300 -0.232 0.000 0.978 398 D CA 1.068 54.951 54.000 -0.195 0.000 0.833 398 D CB -0.116 40.577 40.800 -0.178 0.000 0.961 398 D HN 0.274 nan 8.370 nan 0.000 0.470 399 L N 0.083 121.169 121.223 -0.229 0.000 2.046 399 L HA 0.119 4.467 4.340 0.014 0.000 0.208 399 L C 2.228 179.021 176.870 -0.130 0.000 1.077 399 L CA 2.192 56.932 54.840 -0.167 0.000 0.747 399 L CB -1.046 40.944 42.059 -0.115 0.000 0.896 399 L HN 0.181 nan 8.230 nan 0.000 0.432 400 G N -0.756 107.962 108.800 -0.136 0.000 2.421 400 G HA2 -0.276 3.693 3.960 0.014 0.000 0.216 400 G HA3 -0.276 3.693 3.960 0.014 0.000 0.216 400 G C 1.674 176.521 174.900 -0.089 0.000 1.171 400 G CA 0.866 45.904 45.100 -0.104 0.000 0.775 400 G HN 0.404 nan 8.290 nan 0.000 0.543 401 K N 0.120 120.455 120.400 -0.108 0.000 2.074 401 K HA -0.093 4.235 4.320 0.014 0.000 0.209 401 K C 2.720 179.268 176.600 -0.088 0.000 1.048 401 K CA 1.247 57.479 56.287 -0.091 0.000 0.926 401 K CB -0.179 32.261 32.500 -0.099 0.000 0.713 401 K HN 0.166 nan 8.250 nan 0.000 0.444 402 R N 0.292 120.712 120.500 -0.133 0.000 2.096 402 R HA -0.080 4.268 4.340 0.014 0.000 0.235 402 R C 2.390 178.672 176.300 -0.030 0.000 1.127 402 R CA 1.134 57.158 56.100 -0.126 0.000 0.968 402 R CB -0.328 29.809 30.300 -0.272 0.000 0.861 402 R HN 0.211 nan 8.270 nan 0.000 0.440 403 A N 1.226 124.028 122.820 -0.030 0.000 1.877 403 A HA -0.153 4.175 4.320 0.014 0.000 0.216 403 A C 2.133 179.755 177.584 0.063 0.000 1.186 403 A CA 1.268 53.318 52.037 0.021 0.000 0.620 403 A CB -0.458 18.538 19.000 -0.006 0.000 0.822 403 A HN 0.180 nan 8.150 nan 0.000 0.443 404 I N -0.281 120.299 120.570 0.016 0.000 2.226 404 I HA -0.271 3.907 4.170 0.014 0.000 0.245 404 I C 2.961 179.089 176.117 0.018 0.000 1.100 404 I CA 1.031 62.339 61.300 0.012 0.000 1.374 404 I CB -0.295 37.698 38.000 -0.012 0.000 1.057 404 I HN 0.357 nan 8.210 nan 0.000 0.413 405 A N 0.103 122.931 122.820 0.014 0.000 1.902 405 A HA -0.291 4.037 4.320 0.014 0.000 0.217 405 A C 2.306 179.908 177.584 0.029 0.000 1.181 405 A CA 1.635 53.676 52.037 0.008 0.000 0.623 405 A CB -1.075 17.921 19.000 -0.007 0.000 0.818 405 A HN 0.544 nan 8.150 nan 0.000 0.443 406 Y N -0.062 120.211 120.300 -0.044 0.000 2.181 406 Y HA -0.273 4.286 4.550 0.014 0.000 0.288 406 Y C 2.537 178.414 175.900 -0.039 0.000 1.146 406 Y CA 1.707 59.785 58.100 -0.036 0.000 1.164 406 Y CB -0.634 37.808 38.460 -0.030 0.000 0.982 406 Y HN 0.367 nan 8.280 nan 0.000 0.515 407 C N 0.537 119.861 119.300 0.041 0.000 2.440 407 C HA -0.107 4.361 4.460 0.014 0.000 0.278 407 C C 3.002 177.932 174.990 -0.100 0.000 1.295 407 C CA 1.572 60.564 59.018 -0.044 0.000 1.738 407 C CB -1.521 26.236 27.740 0.029 0.000 1.987 407 C HN 0.770 nan 8.230 nan 0.000 0.492 408 E N 1.011 121.170 120.200 -0.069 0.000 2.077 408 E HA -0.288 4.070 4.350 0.014 0.000 0.193 408 E C 1.961 178.502 176.600 -0.099 0.000 0.989 408 E CA 1.750 58.110 56.400 -0.066 0.000 0.800 408 E CB -0.595 29.079 29.700 -0.043 0.000 0.746 408 E HN 0.789 nan 8.360 nan 0.000 0.452 409 K N -0.035 120.282 120.400 -0.138 0.000 2.148 409 K HA -0.084 4.245 4.320 0.014 0.000 0.204 409 K C 1.151 177.631 176.600 -0.201 0.000 1.050 409 K CA 1.374 57.566 56.287 -0.157 0.000 0.942 409 K CB 0.048 32.446 32.500 -0.170 0.000 0.724 409 K HN 0.283 nan 8.250 nan 0.000 0.446 410 N N 0.541 119.068 118.700 -0.289 0.000 2.238 410 N HA 0.095 4.843 4.740 0.014 0.000 0.222 410 N C -0.730 174.687 175.510 -0.156 0.000 1.133 410 N CA 0.033 52.921 53.050 -0.271 0.000 0.854 410 N CB 1.019 39.220 38.487 -0.477 0.000 1.041 410 N HN 0.139 nan 8.380 nan 0.000 0.510 411 A N 1.926 124.678 122.820 -0.114 0.000 2.483 411 A HA 0.464 4.792 4.320 0.014 0.000 0.238 411 A C -1.261 176.300 177.584 -0.038 0.000 1.070 411 A CA -0.586 51.412 52.037 -0.065 0.000 0.770 411 A CB -0.483 18.488 19.000 -0.049 0.000 1.008 411 A HN 0.190 nan 8.150 nan 0.000 0.497 412 P HA 0.000 nan 4.420 nan 0.000 0.216 412 P CA 0.000 63.104 63.100 0.007 0.000 0.800 412 P CB 0.000 31.718 31.700 0.030 0.000 0.726