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 1me6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNIMLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP FLPFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 1 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 2 S N 1.781 117.473 115.700 -0.013 0.000 2.562 2 S HA 0.074 4.543 4.470 -0.001 0.000 0.221 2 S C 0.445 175.054 174.600 0.015 0.000 0.975 2 S CA 0.416 58.617 58.200 0.002 0.000 0.918 2 S CB -0.175 63.027 63.200 0.003 0.000 0.772 2 S HN 0.764 nan 8.310 nan 0.000 0.531 3 N N 1.083 119.796 118.700 0.022 0.000 2.370 3 N HA 0.333 5.072 4.740 -0.001 0.000 0.303 3 N C -1.358 174.179 175.510 0.045 0.000 1.103 3 N CA -0.877 52.198 53.050 0.041 0.000 0.848 3 N CB 0.410 38.936 38.487 0.066 0.000 1.235 3 N HN -0.126 nan 8.380 nan 0.000 0.496 4 D N 0.211 120.637 120.400 0.044 0.000 2.389 4 D HA 0.037 4.677 4.640 -0.001 0.000 0.263 4 D C -0.617 175.723 176.300 0.067 0.000 1.255 4 D CA 0.369 54.395 54.000 0.043 0.000 0.914 4 D CB -0.163 40.649 40.800 0.020 0.000 1.116 4 D HN 0.443 nan 8.370 nan 0.000 0.502 5 N N 2.954 121.712 118.700 0.095 0.000 2.485 5 N HA 0.603 5.343 4.740 -0.001 0.000 0.280 5 N C -0.407 175.225 175.510 0.203 0.000 1.205 5 N CA -0.761 52.395 53.050 0.176 0.000 0.959 5 N CB 1.384 39.981 38.487 0.184 0.000 1.206 5 N HN 0.330 nan 8.380 nan 0.000 0.545 6 I N 0.756 121.509 120.570 0.305 0.000 2.637 6 I HA 0.063 4.233 4.170 -0.001 0.000 0.285 6 I C -0.698 175.512 176.117 0.155 0.000 1.222 6 I CA -0.412 61.004 61.300 0.192 0.000 1.067 6 I CB 2.209 40.253 38.000 0.075 0.000 1.279 6 I HN 0.500 nan 8.210 nan 0.000 0.441 7 E N 6.550 126.782 120.200 0.054 0.000 2.376 7 E HA 0.345 4.695 4.350 -0.001 0.000 0.266 7 E C -1.200 175.306 176.600 -0.157 0.000 1.009 7 E CA -0.150 56.066 56.400 -0.307 0.000 0.902 7 E CB 0.821 30.424 29.700 -0.160 0.000 0.972 7 E HN 0.437 nan 8.360 nan 0.000 0.439 8 L N 4.145 125.223 121.223 -0.242 0.000 2.334 8 L HA 0.518 4.858 4.340 -0.001 0.000 0.275 8 L C -0.578 176.280 176.870 -0.020 0.000 1.036 8 L CA -1.121 53.710 54.840 -0.015 0.000 0.807 8 L CB 1.653 43.697 42.059 -0.025 0.000 1.231 8 L HN 0.337 nan 8.230 nan 0.000 0.438 9 V N 0.599 120.571 119.914 0.096 0.000 2.680 9 V HA 0.172 4.291 4.120 -0.001 0.000 0.309 9 V C -0.512 175.637 176.094 0.092 0.000 1.052 9 V CA -0.744 61.605 62.300 0.081 0.000 0.908 9 V CB 2.190 34.080 31.823 0.111 0.000 1.001 9 V HN 0.776 nan 8.190 nan 0.000 0.431 10 D N 2.400 122.834 120.400 0.057 0.000 2.417 10 D HA 0.145 4.785 4.640 -0.001 0.000 0.250 10 D C -0.925 175.368 176.300 -0.011 0.000 1.166 10 D CA 0.195 54.208 54.000 0.020 0.000 0.881 10 D CB 0.485 41.286 40.800 0.002 0.000 1.164 10 D HN 0.362 nan 8.370 nan 0.000 0.467 11 F N 3.940 123.749 119.950 -0.235 0.000 2.382 11 F HA 0.252 4.778 4.527 -0.001 0.000 0.361 11 F C -0.038 175.627 175.800 -0.225 0.000 1.109 11 F CA -0.526 57.293 58.000 -0.302 0.000 1.031 11 F CB 0.567 39.171 39.000 -0.661 0.000 1.234 11 F HN 0.601 nan 8.300 nan 0.000 0.445 12 Q N 3.831 123.188 119.800 -0.739 0.000 2.475 12 Q HA -0.375 3.965 4.340 -0.001 0.000 0.280 12 Q C 0.392 176.180 176.000 -0.353 0.000 1.234 12 Q CA 1.045 56.469 55.803 -0.632 0.000 0.873 12 Q CB -1.479 26.756 28.738 -0.838 0.000 1.256 12 Q HN 0.917 nan 8.270 nan 0.000 0.475 13 N N -1.186 117.328 118.700 -0.309 0.000 2.696 13 N HA -0.241 4.499 4.740 -0.001 0.000 0.249 13 N C 0.009 175.482 175.510 -0.061 0.000 1.090 13 N CA 1.551 54.510 53.050 -0.153 0.000 0.716 13 N CB -0.264 38.156 38.487 -0.112 0.000 1.020 13 N HN 0.581 nan 8.380 nan 0.000 0.548 14 I N -2.446 118.098 120.570 -0.043 0.000 4.199 14 I HA 0.149 4.318 4.170 -0.001 0.000 0.280 14 I C 1.030 177.193 176.117 0.077 0.000 1.122 14 I CA 0.444 61.760 61.300 0.027 0.000 1.318 14 I CB -0.406 37.608 38.000 0.023 0.000 1.737 14 I HN 0.100 nan 8.210 nan 0.000 0.428 15 M N 0.643 120.291 119.600 0.079 0.000 2.799 15 M HA 0.463 4.943 4.480 -0.001 0.000 0.274 15 M C -1.096 175.215 176.300 0.017 0.000 1.137 15 M CA -0.620 54.688 55.300 0.013 0.000 0.897 15 M CB 2.169 34.743 32.600 -0.044 0.000 1.567 15 M HN 0.050 nan 8.290 nan 0.000 0.536 16 F N -1.195 118.573 119.950 -0.304 0.000 2.703 16 F HA 0.674 5.201 4.527 -0.001 0.000 0.308 16 F C -2.207 173.408 175.800 -0.307 0.000 1.126 16 F CA -1.383 56.421 58.000 -0.326 0.000 0.959 16 F CB 0.752 39.663 39.000 -0.148 0.000 1.297 16 F HN 0.354 nan 8.300 nan 0.000 0.441 17 Y N 0.723 121.104 120.300 0.135 0.000 2.602 17 Y HA 0.922 5.472 4.550 -0.001 0.000 0.342 17 Y C 0.367 176.365 175.900 0.162 0.000 1.029 17 Y CA -1.781 56.343 58.100 0.040 0.000 1.080 17 Y CB 2.159 40.606 38.460 -0.020 0.000 1.284 17 Y HN 1.036 nan 8.280 nan 0.000 0.485 18 G N 0.149 109.147 108.800 0.330 0.000 2.660 18 G HA2 0.543 4.502 3.960 -0.001 0.000 0.294 18 G HA3 0.543 4.502 3.960 -0.001 0.000 0.294 18 G C -1.882 173.165 174.900 0.246 0.000 1.369 18 G CA -0.737 44.509 45.100 0.243 0.000 0.912 18 G HN 0.420 nan 8.290 nan 0.000 0.479 19 D N -0.628 119.892 120.400 0.201 0.000 2.272 19 D HA 0.797 5.437 4.640 -0.001 0.000 0.247 19 D C 0.083 176.508 176.300 0.208 0.000 0.990 19 D CA 0.317 54.463 54.000 0.243 0.000 0.931 19 D CB 1.973 42.875 40.800 0.171 0.000 1.195 19 D HN 0.731 nan 8.370 nan 0.000 0.477 20 A N 1.043 124.042 122.820 0.299 0.000 2.594 20 A HA 0.522 4.842 4.320 -0.001 0.000 0.296 20 A C -1.453 176.306 177.584 0.292 0.000 1.056 20 A CA -0.934 51.184 52.037 0.135 0.000 0.693 20 A CB 1.304 20.183 19.000 -0.202 0.000 1.278 20 A HN 0.409 nan 8.150 nan 0.000 0.408 21 E N 0.863 121.160 120.200 0.161 0.000 2.249 21 E HA 0.772 5.122 4.350 -0.001 0.000 0.263 21 E C -0.958 175.707 176.600 0.109 0.000 0.950 21 E CA -0.923 55.618 56.400 0.236 0.000 0.827 21 E CB 1.646 31.445 29.700 0.164 0.000 1.220 21 E HN 0.555 nan 8.360 nan 0.000 0.411 22 V N -0.493 119.521 119.914 0.166 0.000 2.656 22 V HA 0.752 4.871 4.120 -0.001 0.000 0.307 22 V C 0.250 176.453 176.094 0.181 0.000 1.051 22 V CA 0.076 62.353 62.300 -0.038 0.000 0.893 22 V CB 1.085 32.576 31.823 -0.553 0.000 0.999 22 V HN 1.065 nan 8.190 nan 0.000 0.426 23 G N 3.334 112.255 108.800 0.201 0.000 2.663 23 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.686 23 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.686 23 G C 0.120 175.135 174.900 0.192 0.000 1.246 23 G CA -0.033 45.245 45.100 0.297 0.000 0.795 23 G HN 0.890 nan 8.290 nan 0.000 0.627 24 D N 0.125 120.630 120.400 0.176 0.000 2.218 24 D HA -0.120 4.520 4.640 -0.001 0.000 0.204 24 D C 0.958 177.319 176.300 0.101 0.000 0.976 24 D CA 1.283 55.357 54.000 0.122 0.000 0.853 24 D CB -0.346 40.520 40.800 0.110 0.000 0.939 24 D HN 0.723 nan 8.370 nan 0.000 0.481 25 N N 0.785 119.552 118.700 0.111 0.000 2.493 25 N HA -0.050 4.690 4.740 -0.001 0.000 0.275 25 N C 0.915 176.479 175.510 0.090 0.000 1.186 25 N CA -0.484 52.615 53.050 0.082 0.000 0.978 25 N CB 2.228 40.757 38.487 0.069 0.000 1.184 25 N HN 0.086 nan 8.380 nan 0.000 0.487 26 Q N 0.397 120.233 119.800 0.059 0.000 1.858 26 Q HA -0.256 4.083 4.340 -0.001 0.000 0.240 26 Q C -0.541 175.511 176.000 0.088 0.000 1.014 26 Q CA 1.963 57.801 55.803 0.058 0.000 0.884 26 Q CB -0.188 28.562 28.738 0.019 0.000 0.957 26 Q HN 0.727 nan 8.270 nan 0.000 0.419 27 Q N 0.942 120.754 119.800 0.021 0.000 2.438 27 Q HA -0.137 4.203 4.340 -0.001 0.000 0.356 27 Q C -2.377 173.614 176.000 -0.016 0.000 1.438 27 Q CA 0.259 56.052 55.803 -0.015 0.000 0.973 27 Q CB -0.965 27.924 28.738 0.252 0.000 1.151 27 Q HN 0.453 nan 8.270 nan 0.000 0.328 28 P HA 0.481 nan 4.420 nan 0.000 0.281 28 P C -0.612 176.512 177.300 -0.294 0.000 1.249 28 P CA -0.105 62.960 63.100 -0.058 0.000 0.810 28 P CB 0.684 32.352 31.700 -0.054 0.000 1.008 29 F N -1.267 118.732 119.950 0.082 0.000 2.643 29 F HA 0.402 4.929 4.527 -0.001 0.000 0.314 29 F C 0.422 176.113 175.800 -0.182 0.000 1.096 29 F CA -0.531 57.414 58.000 -0.090 0.000 0.953 29 F CB 1.562 40.305 39.000 -0.428 0.000 1.345 29 F HN 0.041 nan 8.300 nan 0.000 0.468 30 T N 2.214 116.638 114.554 -0.216 0.000 2.758 30 T HA 0.645 4.995 4.350 -0.001 0.000 0.285 30 T C -1.073 173.358 174.700 -0.449 0.000 0.981 30 T CA -0.239 61.740 62.100 -0.202 0.000 0.965 30 T CB 0.187 68.914 68.868 -0.236 0.000 0.927 30 T HN 0.215 nan 8.240 nan 0.000 0.448 31 F N 1.675 121.555 119.950 -0.116 0.000 2.594 31 F HA 0.638 5.164 4.527 -0.001 0.000 0.335 31 F C 0.303 175.976 175.800 -0.212 0.000 1.058 31 F CA -1.417 56.463 58.000 -0.200 0.000 0.981 31 F CB 1.133 40.014 39.000 -0.199 0.000 1.289 31 F HN 0.297 nan 8.300 nan 0.000 0.490 32 I N 2.774 123.278 120.570 -0.110 0.000 2.328 32 I HA 0.248 4.418 4.170 -0.001 0.000 0.287 32 I C -0.966 175.067 176.117 -0.139 0.000 1.012 32 I CA -0.466 60.691 61.300 -0.238 0.000 1.195 32 I CB 1.016 38.683 38.000 -0.556 0.000 1.350 32 I HN 0.268 nan 8.210 nan 0.000 0.464 33 L N 6.155 127.328 121.223 -0.084 0.000 2.385 33 L HA 0.201 4.541 4.340 -0.001 0.000 0.285 33 L C -0.159 176.689 176.870 -0.036 0.000 1.125 33 L CA -0.130 54.711 54.840 0.001 0.000 0.890 33 L CB -0.182 42.018 42.059 0.234 0.000 1.251 33 L HN 0.512 nan 8.230 nan 0.000 0.445 34 D N 1.595 121.961 120.400 -0.057 0.000 2.428 34 D HA 0.070 4.710 4.640 -0.001 0.000 0.221 34 D C 1.381 177.730 176.300 0.081 0.000 1.123 34 D CA -0.355 53.639 54.000 -0.010 0.000 0.869 34 D CB 1.235 42.041 40.800 0.010 0.000 1.032 34 D HN 0.517 nan 8.370 nan 0.000 0.506 35 T N -0.048 114.570 114.554 0.106 0.000 3.163 35 T HA 0.046 4.395 4.350 -0.001 0.000 0.260 35 T C 1.566 176.507 174.700 0.403 0.000 1.156 35 T CA 0.320 62.559 62.100 0.231 0.000 1.072 35 T CB 0.056 69.000 68.868 0.127 0.000 0.937 35 T HN 0.297 nan 8.240 nan 0.000 0.528 36 G N 0.825 109.822 108.800 0.328 0.000 3.189 36 G HA2 0.411 4.371 3.960 -0.001 0.000 0.225 36 G HA3 0.411 4.371 3.960 -0.001 0.000 0.225 36 G C 0.279 175.407 174.900 0.379 0.000 1.159 36 G CA 0.080 45.446 45.100 0.443 0.000 0.763 36 G HN 0.781 nan 8.290 nan 0.000 0.549 37 S N -2.225 113.641 115.700 0.276 0.000 2.607 37 S HA 0.688 5.157 4.470 -0.001 0.000 0.273 37 S C -0.265 174.441 174.600 0.176 0.000 1.148 37 S CA -0.095 58.237 58.200 0.220 0.000 0.833 37 S CB 1.925 65.339 63.200 0.358 0.000 1.130 37 S HN 0.622 nan 8.310 nan 0.000 0.470 38 A N 1.110 124.011 122.820 0.136 0.000 2.631 38 A HA 0.580 4.900 4.320 -0.001 0.000 0.294 38 A C -0.265 177.421 177.584 0.170 0.000 1.156 38 A CA -0.529 51.597 52.037 0.148 0.000 0.963 38 A CB -0.867 18.206 19.000 0.122 0.000 1.202 38 A HN 0.748 nan 8.150 nan 0.000 0.523 39 N N -0.520 118.299 118.700 0.199 0.000 2.225 39 N HA 0.592 5.331 4.740 -0.001 0.000 0.298 39 N C -1.275 174.402 175.510 0.277 0.000 1.076 39 N CA -0.483 52.718 53.050 0.252 0.000 0.792 39 N CB 2.460 41.087 38.487 0.234 0.000 1.498 39 N HN 0.206 nan 8.380 nan 0.000 0.474 40 L N 3.376 124.782 121.223 0.304 0.000 2.298 40 L HA 0.669 5.008 4.340 -0.001 0.000 0.284 40 L C -1.247 175.819 176.870 0.326 0.000 1.013 40 L CA -0.557 54.408 54.840 0.208 0.000 0.824 40 L CB 0.146 42.277 42.059 0.121 0.000 1.221 40 L HN 0.602 nan 8.230 nan 0.000 0.418 41 W N 4.688 126.070 121.300 0.137 0.000 2.820 41 W HA 0.880 5.540 4.660 -0.001 0.000 0.350 41 W C -1.980 174.556 176.519 0.027 0.000 1.116 41 W CA -1.229 56.164 57.345 0.081 0.000 1.146 41 W CB 1.186 30.656 29.460 0.017 0.000 1.433 41 W HN 0.484 nan 8.180 nan 0.000 0.561 42 V N 1.906 122.026 119.914 0.342 0.000 3.000 42 V HA 0.316 4.435 4.120 -0.001 0.000 0.300 42 V C -2.383 173.869 176.094 0.264 0.000 1.251 42 V CA -2.044 60.239 62.300 -0.028 0.000 0.972 42 V CB 3.083 34.521 31.823 -0.641 0.000 1.065 42 V HN 0.316 nan 8.190 nan 0.000 0.431 43 P HA 0.156 nan 4.420 nan 0.000 0.266 43 P C -0.635 176.865 177.300 0.334 0.000 1.215 43 P CA 0.543 63.862 63.100 0.364 0.000 0.763 43 P CB 0.626 32.569 31.700 0.404 0.000 0.806 44 S N 2.708 118.561 115.700 0.254 0.000 2.601 44 S HA 0.094 4.563 4.470 -0.001 0.000 0.271 44 S C 1.427 176.147 174.600 0.200 0.000 1.305 44 S CA -0.619 57.735 58.200 0.258 0.000 1.022 44 S CB 0.510 63.819 63.200 0.181 0.000 0.940 44 S HN 0.226 nan 8.310 nan 0.000 0.525 45 V N 3.945 123.950 119.914 0.152 0.000 2.867 45 V HA -0.046 4.074 4.120 -0.001 0.000 0.260 45 V C 1.422 177.567 176.094 0.084 0.000 1.099 45 V CA 1.736 64.090 62.300 0.091 0.000 1.122 45 V CB -0.526 31.307 31.823 0.017 0.000 0.708 45 V HN 0.774 nan 8.190 nan 0.000 0.490 46 K N -0.582 119.885 120.400 0.113 0.000 2.444 46 K HA 0.127 4.447 4.320 -0.001 0.000 0.193 46 K C 0.722 177.390 176.600 0.115 0.000 1.024 46 K CA 0.094 56.451 56.287 0.117 0.000 1.077 46 K CB -0.803 31.804 32.500 0.179 0.000 0.833 46 K HN 0.539 nan 8.250 nan 0.000 0.517 47 c N 1.729 120.398 118.600 0.115 0.000 2.642 47 c HA 0.068 4.638 4.570 -0.001 0.000 0.420 47 c C 1.846 175.983 174.090 0.079 0.000 1.349 47 c CA 0.548 56.936 56.329 0.100 0.000 1.821 47 c CB -0.195 42.388 42.510 0.121 0.000 2.637 47 c HN 0.742 nan 8.230 nan 0.000 0.605 48 T N 1.483 116.076 114.554 0.065 0.000 2.985 48 T HA 0.154 4.503 4.350 -0.001 0.000 0.254 48 T C 0.613 175.341 174.700 0.046 0.000 1.021 48 T CA 0.087 62.217 62.100 0.050 0.000 0.957 48 T CB -0.317 68.576 68.868 0.041 0.000 1.047 48 T HN 0.680 nan 8.240 nan 0.000 0.511 49 T N 2.257 116.844 114.554 0.054 0.000 2.918 49 T HA 0.541 4.890 4.350 -0.001 0.000 0.302 49 T C 1.699 176.438 174.700 0.065 0.000 1.045 49 T CA 0.164 62.298 62.100 0.056 0.000 1.114 49 T CB 1.054 69.957 68.868 0.059 0.000 0.965 49 T HN 0.352 nan 8.240 nan 0.000 0.540 50 A N 2.856 125.706 122.820 0.052 0.000 1.940 50 A HA 0.027 4.346 4.320 -0.001 0.000 0.219 50 A C 2.438 180.048 177.584 0.043 0.000 1.176 50 A CA 1.787 53.846 52.037 0.037 0.000 0.631 50 A CB -1.188 17.825 19.000 0.022 0.000 0.814 50 A HN 0.932 nan 8.150 nan 0.000 0.446 51 G N -1.557 107.300 108.800 0.094 0.000 2.527 51 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.219 51 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.219 51 G C 1.232 176.171 174.900 0.065 0.000 1.117 51 G CA 1.182 46.350 45.100 0.112 0.000 0.759 51 G HN 0.535 nan 8.290 nan 0.000 0.556 52 c N -0.379 118.298 118.600 0.128 0.000 2.563 52 c HA 0.256 4.826 4.570 -0.001 0.000 0.268 52 c C 2.605 176.704 174.090 0.016 0.000 1.365 52 c CA -0.119 56.282 56.329 0.120 0.000 1.754 52 c CB -0.892 41.715 42.510 0.161 0.000 1.932 52 c HN 0.561 nan 8.230 nan 0.000 0.536 53 L N 0.704 121.920 121.223 -0.012 0.000 2.081 53 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 53 L C 2.325 179.156 176.870 -0.064 0.000 1.080 53 L CA 1.717 56.540 54.840 -0.028 0.000 0.754 53 L CB -0.365 41.677 42.059 -0.028 0.000 0.893 53 L HN 0.253 nan 8.230 nan 0.000 0.433 54 T N -0.310 114.170 114.554 -0.123 0.000 3.088 54 T HA 0.028 4.377 4.350 -0.001 0.000 0.259 54 T C 0.624 175.196 174.700 -0.215 0.000 1.122 54 T CA 0.119 62.117 62.100 -0.169 0.000 1.095 54 T CB 0.026 68.763 68.868 -0.218 0.000 0.930 54 T HN 0.126 nan 8.240 nan 0.000 0.508 55 K N 0.945 121.233 120.400 -0.187 0.000 2.148 55 K HA 0.367 4.686 4.320 -0.001 0.000 0.239 55 K C -0.345 176.234 176.600 -0.035 0.000 1.018 55 K CA -0.497 55.685 56.287 -0.175 0.000 0.923 55 K CB 0.356 32.797 32.500 -0.099 0.000 1.117 55 K HN 0.350 nan 8.250 nan 0.000 0.477 56 H N 0.131 119.137 119.070 -0.107 0.000 2.489 56 H HA 0.352 4.908 4.556 -0.001 0.000 0.322 56 H C -0.354 174.975 175.328 0.001 0.000 1.091 56 H CA -0.569 55.370 56.048 -0.180 0.000 1.291 56 H CB 0.835 30.345 29.762 -0.419 0.000 1.436 56 H HN 0.095 nan 8.280 nan 0.000 0.480 57 L N 3.093 124.400 121.223 0.140 0.000 2.330 57 L HA 0.244 4.583 4.340 -0.001 0.000 0.271 57 L C -0.815 176.288 176.870 0.389 0.000 1.013 57 L CA -1.150 53.869 54.840 0.297 0.000 0.816 57 L CB 1.308 43.473 42.059 0.177 0.000 1.287 57 L HN 0.553 nan 8.230 nan 0.000 0.435 58 Y N 1.372 121.913 120.300 0.401 0.000 2.341 58 Y HA 0.245 4.794 4.550 -0.001 0.000 0.340 58 Y C -0.448 175.562 175.900 0.184 0.000 0.997 58 Y CA -0.746 57.585 58.100 0.385 0.000 1.149 58 Y CB 0.887 39.526 38.460 0.297 0.000 1.171 58 Y HN 0.425 nan 8.280 nan 0.000 0.494 59 D N 4.096 124.292 120.400 -0.339 0.000 2.473 59 D HA 0.112 4.751 4.640 -0.001 0.000 0.226 59 D C 0.806 176.649 176.300 -0.762 0.000 1.089 59 D CA 0.157 53.895 54.000 -0.436 0.000 0.883 59 D CB 1.044 41.736 40.800 -0.180 0.000 1.029 59 D HN 0.765 nan 8.370 nan 0.000 0.517 60 S N 1.468 116.534 115.700 -1.057 0.000 2.383 60 S HA -0.235 4.234 4.470 -0.001 0.000 0.229 60 S C 1.925 176.220 174.600 -0.509 0.000 1.030 60 S CA 1.301 58.896 58.200 -1.009 0.000 1.002 60 S CB -0.360 61.934 63.200 -1.509 0.000 0.829 60 S HN 0.428 nan 8.310 nan 0.000 0.467 61 S N 1.504 116.995 115.700 -0.349 0.000 2.507 61 S HA 0.067 4.537 4.470 -0.001 0.000 0.235 61 S C 1.269 175.831 174.600 -0.063 0.000 0.988 61 S CA 0.447 58.564 58.200 -0.139 0.000 0.944 61 S CB -0.415 62.725 63.200 -0.101 0.000 0.762 61 S HN 0.592 nan 8.310 nan 0.000 0.526 62 K N 1.051 121.402 120.400 -0.082 0.000 2.437 62 K HA 0.282 4.602 4.320 -0.001 0.000 0.205 62 K C -0.144 176.478 176.600 0.036 0.000 1.026 62 K CA -0.096 56.180 56.287 -0.019 0.000 1.153 62 K CB 0.625 33.106 32.500 -0.032 0.000 0.863 62 K HN 0.245 nan 8.250 nan 0.000 0.502 63 S N 0.364 116.108 115.700 0.073 0.000 2.707 63 S HA 0.269 4.739 4.470 -0.001 0.000 0.312 63 S C 0.569 175.281 174.600 0.186 0.000 1.116 63 S CA -0.773 57.523 58.200 0.159 0.000 1.078 63 S CB 0.775 64.136 63.200 0.269 0.000 0.997 63 S HN 0.190 nan 8.310 nan 0.000 0.477 64 R N 2.197 122.783 120.500 0.144 0.000 2.200 64 R HA -0.053 4.287 4.340 -0.001 0.000 0.234 64 R C 1.427 177.819 176.300 0.152 0.000 1.127 64 R CA 1.810 57.988 56.100 0.129 0.000 0.989 64 R CB -0.374 29.981 30.300 0.092 0.000 0.869 64 R HN 0.546 nan 8.270 nan 0.000 0.459 65 T N -0.234 114.431 114.554 0.185 0.000 3.067 65 T HA -0.068 4.282 4.350 -0.001 0.000 0.261 65 T C 0.247 175.094 174.700 0.245 0.000 1.110 65 T CA 0.077 62.289 62.100 0.186 0.000 1.113 65 T CB -0.208 68.771 68.868 0.185 0.000 0.917 65 T HN 0.176 nan 8.240 nan 0.000 0.499 66 Y N 3.247 123.661 120.300 0.191 0.000 2.812 66 Y HA 0.005 4.554 4.550 -0.001 0.000 0.348 66 Y C 0.088 176.075 175.900 0.146 0.000 1.274 66 Y CA -0.499 57.737 58.100 0.227 0.000 1.489 66 Y CB 0.240 38.835 38.460 0.224 0.000 1.348 66 Y HN 0.158 nan 8.280 nan 0.000 0.646 67 E N 4.841 124.594 120.200 -0.745 0.000 2.649 67 E HA 0.127 4.476 4.350 -0.001 0.000 0.310 67 E C -1.043 175.073 176.600 -0.807 0.000 1.036 67 E CA -0.804 55.228 56.400 -0.613 0.000 0.772 67 E CB 0.990 30.547 29.700 -0.238 0.000 1.513 67 E HN 0.566 nan 8.360 nan 0.000 0.384 68 K N 1.888 121.714 120.400 -0.958 0.000 2.606 68 K HA -0.184 4.135 4.320 -0.001 0.000 0.279 68 K C -0.081 176.421 176.600 -0.163 0.000 0.961 68 K CA 1.280 57.327 56.287 -0.399 0.000 1.002 68 K CB 0.528 32.967 32.500 -0.102 0.000 0.871 68 K HN 0.527 nan 8.250 nan 0.000 0.508 69 D N 0.608 121.007 120.400 -0.001 0.000 2.769 69 D HA 0.065 4.704 4.640 -0.001 0.000 0.155 69 D C 0.927 177.266 176.300 0.065 0.000 1.479 69 D CA 0.973 54.992 54.000 0.031 0.000 1.511 69 D CB -0.146 40.703 40.800 0.081 0.000 1.634 69 D HN 0.744 nan 8.370 nan 0.000 0.282 70 G N 0.827 109.718 108.800 0.151 0.000 2.267 70 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.257 70 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.257 70 G C 0.620 175.594 174.900 0.124 0.000 0.998 70 G CA 1.287 46.394 45.100 0.011 0.000 0.620 70 G HN 0.849 nan 8.290 nan 0.000 0.529 71 T N 0.504 115.174 114.554 0.192 0.000 2.867 71 T HA 0.479 4.828 4.350 -0.001 0.000 0.297 71 T C 0.627 175.472 174.700 0.242 0.000 0.989 71 T CA 0.573 62.791 62.100 0.196 0.000 1.159 71 T CB 0.790 69.790 68.868 0.221 0.000 0.928 71 T HN 0.479 nan 8.240 nan 0.000 0.538 72 K N 2.629 123.117 120.400 0.147 0.000 2.319 72 K HA 0.524 4.844 4.320 -0.001 0.000 0.265 72 K C -0.069 176.535 176.600 0.008 0.000 1.000 72 K CA -0.402 55.943 56.287 0.096 0.000 0.943 72 K CB 0.706 33.241 32.500 0.058 0.000 0.950 72 K HN 0.641 nan 8.250 nan 0.000 0.485 73 V N -1.002 118.835 119.914 -0.128 0.000 3.114 73 V HA 0.492 4.611 4.120 -0.001 0.000 0.308 73 V C -1.081 174.881 176.094 -0.220 0.000 1.168 73 V CA -1.029 61.131 62.300 -0.234 0.000 1.015 73 V CB 2.014 33.465 31.823 -0.620 0.000 1.050 73 V HN 0.811 nan 8.190 nan 0.000 0.433 74 E N 1.864 121.944 120.200 -0.200 0.000 2.283 74 E HA 0.535 4.885 4.350 -0.001 0.000 0.258 74 E C -1.544 174.909 176.600 -0.244 0.000 0.893 74 E CA -0.849 55.425 56.400 -0.209 0.000 0.798 74 E CB 1.769 31.382 29.700 -0.145 0.000 1.242 74 E HN 0.709 nan 8.360 nan 0.000 0.414 75 M N 4.251 123.655 119.600 -0.326 0.000 2.105 75 M HA 0.304 4.783 4.480 -0.001 0.000 0.350 75 M C -1.192 174.818 176.300 -0.483 0.000 1.308 75 M CA -0.392 54.663 55.300 -0.409 0.000 1.108 75 M CB 0.474 32.833 32.600 -0.402 0.000 1.622 75 M HN 0.313 nan 8.290 nan 0.000 0.468 76 N N 5.066 123.464 118.700 -0.503 0.000 2.419 76 N HA 0.373 5.113 4.740 -0.001 0.000 0.277 76 N C -1.605 173.595 175.510 -0.517 0.000 1.006 76 N CA -0.156 52.668 53.050 -0.377 0.000 0.923 76 N CB 1.174 39.539 38.487 -0.203 0.000 1.140 76 N HN 0.512 nan 8.380 nan 0.000 0.488 77 Y N -0.571 119.685 120.300 -0.075 0.000 2.545 77 Y HA 0.204 4.753 4.550 -0.001 0.000 0.348 77 Y C 1.522 177.438 175.900 0.027 0.000 1.002 77 Y CA -0.996 57.098 58.100 -0.009 0.000 1.039 77 Y CB 1.178 39.619 38.460 -0.033 0.000 1.271 77 Y HN 0.114 nan 8.280 nan 0.000 0.467 78 V N 0.095 120.143 119.914 0.224 0.000 2.453 78 V HA -0.267 3.853 4.120 -0.001 0.000 0.252 78 V C 1.372 177.565 176.094 0.165 0.000 1.068 78 V CA 2.643 65.024 62.300 0.137 0.000 1.070 78 V CB -0.567 31.324 31.823 0.113 0.000 0.664 78 V HN 0.847 nan 8.190 nan 0.000 0.461 79 S N -1.290 114.558 115.700 0.247 0.000 2.486 79 S HA 0.452 4.921 4.470 -0.001 0.000 0.220 79 S C 0.719 175.540 174.600 0.368 0.000 1.011 79 S CA 0.699 59.066 58.200 0.279 0.000 0.921 79 S CB 0.705 64.096 63.200 0.318 0.000 0.785 79 S HN 0.775 nan 8.310 nan 0.000 0.517 80 G N -0.208 108.808 108.800 0.361 0.000 2.441 80 G HA2 0.496 4.455 3.960 -0.001 0.000 0.294 80 G HA3 0.496 4.455 3.960 -0.001 0.000 0.294 80 G C -1.679 173.269 174.900 0.081 0.000 1.393 80 G CA -0.544 44.760 45.100 0.340 0.000 0.796 80 G HN -0.004 nan 8.290 nan 0.000 0.494 81 T N -0.477 114.067 114.554 -0.016 0.000 2.893 81 T HA 0.684 5.033 4.350 -0.001 0.000 0.293 81 T C -1.000 173.542 174.700 -0.263 0.000 1.027 81 T CA -0.423 61.594 62.100 -0.140 0.000 0.988 81 T CB 2.022 70.835 68.868 -0.091 0.000 1.043 81 T HN 0.609 nan 8.240 nan 0.000 0.461 82 V N 2.114 121.794 119.914 -0.391 0.000 2.735 82 V HA 0.687 4.806 4.120 -0.001 0.000 0.310 82 V C -0.392 175.450 176.094 -0.420 0.000 1.061 82 V CA -0.602 61.376 62.300 -0.537 0.000 0.913 82 V CB 2.419 33.621 31.823 -1.035 0.000 1.005 82 V HN 0.984 nan 8.190 nan 0.000 0.428 83 S N 1.676 117.173 115.700 -0.338 0.000 2.607 83 S HA 1.003 5.473 4.470 -0.001 0.000 0.303 83 S C 0.269 174.730 174.600 -0.230 0.000 1.086 83 S CA 0.137 58.194 58.200 -0.238 0.000 0.995 83 S CB 1.977 65.095 63.200 -0.137 0.000 1.084 83 S HN 1.374 nan 8.310 nan 0.000 0.507 84 G N 0.633 109.328 108.800 -0.174 0.000 2.513 84 G HA2 0.449 4.409 3.960 -0.001 0.000 0.182 84 G HA3 0.449 4.409 3.960 -0.001 0.000 0.182 84 G C -2.055 172.798 174.900 -0.079 0.000 1.190 84 G CA -0.365 44.631 45.100 -0.174 0.000 0.987 84 G HN 0.983 nan 8.290 nan 0.000 0.479 85 F N -1.874 118.002 119.950 -0.123 0.000 2.668 85 F HA 0.834 5.361 4.527 -0.001 0.000 0.309 85 F C -1.220 174.493 175.800 -0.144 0.000 1.117 85 F CA -1.982 55.944 58.000 -0.123 0.000 0.951 85 F CB 0.733 39.728 39.000 -0.007 0.000 1.323 85 F HN 0.423 nan 8.300 nan 0.000 0.451 86 F N 1.289 121.324 119.950 0.142 0.000 2.418 86 F HA 0.637 5.163 4.527 -0.001 0.000 0.341 86 F C 0.674 176.498 175.800 0.039 0.000 1.120 86 F CA 0.392 58.382 58.000 -0.016 0.000 1.232 86 F CB 1.349 40.325 39.000 -0.039 0.000 1.175 86 F HN 0.628 nan 8.300 nan 0.000 0.569 87 S N 1.211 116.878 115.700 -0.056 0.000 2.588 87 S HA 0.521 4.990 4.470 -0.001 0.000 0.269 87 S C -1.382 172.889 174.600 -0.548 0.000 1.157 87 S CA -1.063 57.054 58.200 -0.139 0.000 0.824 87 S CB 2.409 65.688 63.200 0.133 0.000 1.126 87 S HN 0.539 nan 8.310 nan 0.000 0.464 88 K N 0.996 121.218 120.400 -0.297 0.000 2.426 88 K HA 0.689 5.009 4.320 -0.001 0.000 0.251 88 K C -1.998 174.709 176.600 0.179 0.000 0.941 88 K CA -0.450 55.750 56.287 -0.146 0.000 0.808 88 K CB 1.666 34.099 32.500 -0.112 0.000 1.265 88 K HN 0.656 nan 8.250 nan 0.000 0.432 89 D N 1.937 122.576 120.400 0.398 0.000 2.769 89 D HA 0.097 4.737 4.640 -0.001 0.000 0.309 89 D C -1.772 174.721 176.300 0.321 0.000 1.315 89 D CA -0.611 53.647 54.000 0.430 0.000 0.780 89 D CB 1.028 42.216 40.800 0.646 0.000 1.312 89 D HN 0.424 nan 8.370 nan 0.000 0.437 90 L N 1.778 123.141 121.223 0.233 0.000 2.456 90 L HA 0.363 4.702 4.340 -0.001 0.000 0.277 90 L C -0.877 176.049 176.870 0.093 0.000 1.124 90 L CA 0.030 54.960 54.840 0.150 0.000 0.880 90 L CB 0.315 42.449 42.059 0.123 0.000 1.192 90 L HN 0.154 nan 8.230 nan 0.000 0.463 91 V N 4.607 124.554 119.914 0.055 0.000 2.407 91 V HA 0.366 4.486 4.120 -0.001 0.000 0.278 91 V C 0.348 176.399 176.094 -0.071 0.000 1.037 91 V CA -0.407 61.857 62.300 -0.060 0.000 0.900 91 V CB 1.331 33.073 31.823 -0.135 0.000 0.983 91 V HN 0.813 nan 8.190 nan 0.000 0.459 92 T N 5.044 119.561 114.554 -0.062 0.000 2.821 92 T HA 0.486 4.835 4.350 -0.001 0.000 0.307 92 T C -0.300 174.357 174.700 -0.072 0.000 1.034 92 T CA -0.319 61.755 62.100 -0.043 0.000 0.953 92 T CB 0.950 69.822 68.868 0.007 0.000 0.968 92 T HN 0.387 nan 8.240 nan 0.000 0.462 93 V N 2.733 122.585 119.914 -0.105 0.000 2.417 93 V HA 0.824 4.944 4.120 -0.001 0.000 0.291 93 V C 1.140 177.199 176.094 -0.058 0.000 1.024 93 V CA -0.304 61.926 62.300 -0.117 0.000 0.861 93 V CB 0.466 32.169 31.823 -0.200 0.000 0.985 93 V HN 1.135 nan 8.190 nan 0.000 0.436 94 G N 5.342 114.132 108.800 -0.017 0.000 2.566 94 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.280 94 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.280 94 G C 0.286 175.196 174.900 0.017 0.000 1.225 94 G CA 0.741 45.852 45.100 0.017 0.000 0.966 94 G HN 1.507 nan 8.290 nan 0.000 0.560 95 N N 0.091 118.803 118.700 0.020 0.000 2.327 95 N HA 0.473 5.212 4.740 -0.001 0.000 0.231 95 N C 0.108 175.623 175.510 0.008 0.000 1.130 95 N CA -0.085 52.976 53.050 0.019 0.000 0.845 95 N CB 0.199 38.701 38.487 0.026 0.000 1.073 95 N HN 0.602 nan 8.380 nan 0.000 0.496 96 L N -0.149 121.070 121.223 -0.007 0.000 2.365 96 L HA 0.558 4.898 4.340 -0.001 0.000 0.273 96 L C -0.530 176.325 176.870 -0.025 0.000 1.000 96 L CA -0.814 54.018 54.840 -0.015 0.000 0.819 96 L CB 2.068 44.112 42.059 -0.026 0.000 1.284 96 L HN 0.081 nan 8.230 nan 0.000 0.418 97 S N 3.530 119.223 115.700 -0.011 0.000 2.600 97 S HA 0.890 5.359 4.470 -0.001 0.000 0.300 97 S C -0.978 173.624 174.600 0.003 0.000 1.087 97 S CA -0.675 57.521 58.200 -0.006 0.000 0.965 97 S CB 2.400 65.611 63.200 0.018 0.000 1.089 97 S HN 0.543 nan 8.310 nan 0.000 0.496 98 L N -1.052 120.181 121.223 0.018 0.000 2.643 98 L HA 0.613 4.952 4.340 -0.001 0.000 0.257 98 L C -3.420 173.516 176.870 0.110 0.000 0.922 98 L CA -2.248 52.622 54.840 0.051 0.000 0.909 98 L CB 1.811 43.892 42.059 0.036 0.000 1.424 98 L HN 0.270 nan 8.230 nan 0.000 0.422 99 P HA 0.179 nan 4.420 nan 0.000 0.264 99 P C -1.689 175.735 177.300 0.205 0.000 1.229 99 P CA 0.669 63.854 63.100 0.141 0.000 0.780 99 P CB -0.121 31.630 31.700 0.084 0.000 0.808 100 Y N 2.886 123.240 120.300 0.090 0.000 2.562 100 Y HA 0.458 5.008 4.550 -0.001 0.000 0.343 100 Y C 0.297 176.293 175.900 0.160 0.000 1.025 100 Y CA -1.217 56.940 58.100 0.096 0.000 1.082 100 Y CB 1.981 40.489 38.460 0.079 0.000 1.264 100 Y HN 0.068 nan 8.280 nan 0.000 0.478 101 K N 5.066 125.260 120.400 -0.343 0.000 2.211 101 K HA 0.468 4.788 4.320 -0.001 0.000 0.275 101 K C -1.683 174.935 176.600 0.031 0.000 1.024 101 K CA -0.304 55.852 56.287 -0.218 0.000 0.887 101 K CB 0.390 32.676 32.500 -0.357 0.000 1.084 101 K HN 0.549 nan 8.250 nan 0.000 0.463 102 F N 1.826 121.870 119.950 0.157 0.000 2.706 102 F HA 0.590 5.116 4.527 -0.001 0.000 0.328 102 F C -1.278 174.625 175.800 0.173 0.000 1.123 102 F CA -1.514 56.605 58.000 0.199 0.000 0.978 102 F CB 0.480 39.546 39.000 0.111 0.000 1.404 102 F HN 0.124 nan 8.300 nan 0.000 0.497 103 I N 1.160 121.916 120.570 0.311 0.000 2.359 103 I HA 0.289 4.458 4.170 -0.001 0.000 0.294 103 I C -0.425 175.762 176.117 0.117 0.000 0.987 103 I CA -0.404 60.871 61.300 -0.041 0.000 1.225 103 I CB 1.536 39.429 38.000 -0.178 0.000 1.366 103 I HN 0.621 nan 8.210 nan 0.000 0.466 104 E N 5.167 125.228 120.200 -0.232 0.000 2.014 104 E HA 0.355 4.705 4.350 -0.001 0.000 0.275 104 E C -1.044 175.339 176.600 -0.362 0.000 0.997 104 E CA -0.462 55.816 56.400 -0.204 0.000 0.804 104 E CB 0.946 30.345 29.700 -0.502 0.000 1.090 104 E HN 0.351 nan 8.360 nan 0.000 0.401 105 V N 6.158 126.023 119.914 -0.081 0.000 2.583 105 V HA 0.076 4.196 4.120 -0.001 0.000 0.287 105 V C 1.172 177.231 176.094 -0.059 0.000 1.051 105 V CA 0.294 62.505 62.300 -0.148 0.000 1.010 105 V CB 1.022 32.721 31.823 -0.206 0.000 0.988 105 V HN 0.685 nan 8.190 nan 0.000 0.478 106 I N -0.689 119.841 120.570 -0.068 0.000 4.592 106 I HA 0.478 4.648 4.170 -0.001 0.000 0.329 106 I C 0.252 176.372 176.117 0.005 0.000 1.309 106 I CA 0.210 61.524 61.300 0.023 0.000 1.243 106 I CB 0.998 39.057 38.000 0.098 0.000 1.241 106 I HN 0.503 nan 8.210 nan 0.000 0.434 107 D N 2.536 122.901 120.400 -0.057 0.000 2.549 107 D HA 0.259 4.898 4.640 -0.001 0.000 0.251 107 D C 0.218 176.449 176.300 -0.114 0.000 1.153 107 D CA 0.024 53.992 54.000 -0.053 0.000 0.861 107 D CB 2.074 42.846 40.800 -0.047 0.000 1.207 107 D HN 0.245 nan 8.370 nan 0.000 0.543 108 T N 0.517 115.035 114.554 -0.061 0.000 3.132 108 T HA 0.120 4.469 4.350 -0.001 0.000 0.274 108 T C 1.034 175.755 174.700 0.035 0.000 1.011 108 T CA -0.370 61.681 62.100 -0.081 0.000 0.899 108 T CB 0.009 68.829 68.868 -0.080 0.000 1.089 108 T HN 0.136 nan 8.240 nan 0.000 0.543 109 N N 2.406 121.122 118.700 0.027 0.000 2.205 109 N HA -0.024 4.715 4.740 -0.001 0.000 0.186 109 N C 1.869 177.415 175.510 0.061 0.000 1.015 109 N CA 1.459 54.537 53.050 0.046 0.000 0.862 109 N CB -0.546 37.956 38.487 0.025 0.000 0.986 109 N HN 0.668 nan 8.380 nan 0.000 0.429 110 G N -1.574 107.256 108.800 0.050 0.000 3.124 110 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.212 110 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.212 110 G C 0.148 175.159 174.900 0.184 0.000 1.181 110 G CA -0.212 44.931 45.100 0.072 0.000 0.803 110 G HN 0.172 nan 8.290 nan 0.000 0.529 111 F N 1.297 121.234 119.950 -0.021 0.000 2.850 111 F HA 0.428 4.954 4.527 -0.001 0.000 0.329 111 F C -0.177 175.672 175.800 0.081 0.000 1.182 111 F CA -1.464 56.543 58.000 0.011 0.000 1.270 111 F CB 0.347 39.295 39.000 -0.087 0.000 0.979 111 F HN -0.058 nan 8.300 nan 0.000 0.506 112 E N 0.935 121.197 120.200 0.103 0.000 2.235 112 E HA 0.364 4.713 4.350 -0.001 0.000 0.265 112 E C -1.469 175.142 176.600 0.019 0.000 0.940 112 E CA -1.555 54.857 56.400 0.020 0.000 0.819 112 E CB 0.722 30.446 29.700 0.039 0.000 1.206 112 E HN 0.030 nan 8.360 nan 0.000 0.409 113 P HA -0.072 nan 4.420 nan 0.000 0.223 113 P C 0.905 178.165 177.300 -0.067 0.000 1.151 113 P CA 0.819 63.904 63.100 -0.025 0.000 0.787 113 P CB 0.228 31.919 31.700 -0.016 0.000 0.788 114 T N 0.260 114.749 114.554 -0.109 0.000 2.527 114 T HA -0.296 4.053 4.350 -0.001 0.000 0.258 114 T C 1.632 176.197 174.700 -0.225 0.000 1.175 114 T CA 2.023 64.017 62.100 -0.176 0.000 1.168 114 T CB -1.339 67.320 68.868 -0.347 0.000 0.860 114 T HN 0.062 nan 8.240 nan 0.000 0.429 115 Y N 1.934 121.891 120.300 -0.572 0.000 2.081 115 Y HA -0.221 4.328 4.550 -0.001 0.000 0.280 115 Y C 2.867 178.560 175.900 -0.345 0.000 1.163 115 Y CA 1.753 59.540 58.100 -0.522 0.000 1.135 115 Y CB -1.082 37.176 38.460 -0.336 0.000 0.970 115 Y HN 0.232 nan 8.280 nan 0.000 0.498 116 T N -0.013 114.413 114.554 -0.214 0.000 2.867 116 T HA -0.107 4.243 4.350 -0.001 0.000 0.268 116 T C 1.887 176.462 174.700 -0.208 0.000 1.057 116 T CA 1.207 63.164 62.100 -0.239 0.000 1.136 116 T CB -0.576 68.227 68.868 -0.107 0.000 0.874 116 T HN 0.427 nan 8.240 nan 0.000 0.466 117 A N 0.929 123.665 122.820 -0.141 0.000 2.238 117 A HA 0.358 4.678 4.320 -0.001 0.000 0.208 117 A C 1.199 178.785 177.584 0.004 0.000 1.177 117 A CA -0.054 51.948 52.037 -0.058 0.000 0.804 117 A CB 0.077 19.069 19.000 -0.014 0.000 0.823 117 A HN 0.376 nan 8.150 nan 0.000 0.482 118 S N -1.831 113.796 115.700 -0.121 0.000 2.664 118 S HA 0.409 4.878 4.470 -0.001 0.000 0.304 118 S C 0.755 175.174 174.600 -0.301 0.000 1.099 118 S CA -0.342 57.816 58.200 -0.069 0.000 1.003 118 S CB 1.648 64.814 63.200 -0.057 0.000 1.092 118 S HN 0.197 nan 8.310 nan 0.000 0.525 119 T N 1.598 116.031 114.554 -0.203 0.000 3.065 119 T HA 0.187 4.537 4.350 -0.001 0.000 0.252 119 T C 0.365 174.727 174.700 -0.564 0.000 1.099 119 T CA 0.304 62.252 62.100 -0.253 0.000 1.063 119 T CB -0.374 68.563 68.868 0.115 0.000 0.948 119 T HN 0.565 nan 8.240 nan 0.000 0.506 120 F N 0.878 120.263 119.950 -0.941 0.000 2.406 120 F HA 0.476 5.002 4.527 -0.001 0.000 0.327 120 F C 0.794 176.264 175.800 -0.550 0.000 1.153 120 F CA -1.281 56.120 58.000 -0.998 0.000 1.218 120 F CB 0.590 38.807 39.000 -1.306 0.000 1.215 120 F HN -0.175 nan 8.300 nan 0.000 0.570 121 D N 0.930 121.070 120.400 -0.433 0.000 2.269 121 D HA 0.219 4.858 4.640 -0.001 0.000 0.220 121 D C 0.851 177.008 176.300 -0.238 0.000 0.962 121 D CA 1.090 54.922 54.000 -0.281 0.000 0.884 121 D CB 0.268 40.967 40.800 -0.167 0.000 1.023 121 D HN 0.732 nan 8.370 nan 0.000 0.484 122 G N -0.155 108.249 108.800 -0.660 0.000 2.921 122 G HA2 0.645 4.604 3.960 -0.001 0.000 0.291 122 G HA3 0.645 4.604 3.960 -0.001 0.000 0.291 122 G C -1.358 173.059 174.900 -0.805 0.000 1.370 122 G CA -0.600 43.694 45.100 -1.342 0.000 0.847 122 G HN -0.015 nan 8.290 nan 0.000 0.532 123 I N 0.141 120.074 120.570 -1.062 0.000 2.509 123 I HA 0.440 4.610 4.170 -0.001 0.000 0.293 123 I C -0.916 175.121 176.117 -0.133 0.000 1.020 123 I CA -0.680 60.398 61.300 -0.369 0.000 1.088 123 I CB 2.417 40.281 38.000 -0.228 0.000 1.267 123 I HN 0.199 nan 8.210 nan 0.000 0.430 124 L N 5.171 126.337 121.223 -0.095 0.000 2.295 124 L HA 0.599 4.939 4.340 -0.001 0.000 0.281 124 L C 0.370 177.172 176.870 -0.115 0.000 1.018 124 L CA -0.370 54.328 54.840 -0.236 0.000 0.841 124 L CB 1.044 42.789 42.059 -0.524 0.000 1.218 124 L HN 0.747 nan 8.230 nan 0.000 0.424 125 G N 4.687 113.481 108.800 -0.010 0.000 2.406 125 G HA2 0.344 4.304 3.960 -0.001 0.000 0.251 125 G HA3 0.344 4.304 3.960 -0.001 0.000 0.251 125 G C 0.138 175.041 174.900 0.005 0.000 1.271 125 G CA -0.343 44.794 45.100 0.062 0.000 0.859 125 G HN 0.735 nan 8.290 nan 0.000 0.540 126 L N 2.856 124.103 121.223 0.040 0.000 3.122 126 L HA 0.277 4.616 4.340 -0.001 0.000 0.274 126 L C 1.611 178.738 176.870 0.429 0.000 1.222 126 L CA -0.303 54.546 54.840 0.015 0.000 1.028 126 L CB 0.364 42.170 42.059 -0.421 0.000 1.386 126 L HN 0.682 nan 8.230 nan 0.000 0.578 127 G N -0.686 108.349 108.800 0.392 0.000 2.582 127 G HA2 0.175 4.134 3.960 -0.001 0.000 0.232 127 G HA3 0.175 4.134 3.960 -0.001 0.000 0.232 127 G C -1.344 173.738 174.900 0.304 0.000 1.458 127 G CA -0.308 45.073 45.100 0.468 0.000 1.062 127 G HN 0.018 nan 8.290 nan 0.000 0.566 128 W N -0.704 120.644 121.300 0.080 0.000 2.516 128 W HA 0.534 5.194 4.660 -0.001 0.000 0.343 128 W C 1.500 178.045 176.519 0.043 0.000 1.094 128 W CA -0.744 56.646 57.345 0.074 0.000 1.250 128 W CB 1.840 31.238 29.460 -0.104 0.000 1.308 128 W HN 0.563 nan 8.180 nan 0.000 0.588 129 K N 0.715 121.275 120.400 0.267 0.000 2.189 129 K HA -0.263 4.056 4.320 -0.001 0.000 0.207 129 K C 0.829 177.497 176.600 0.113 0.000 1.046 129 K CA 2.249 58.625 56.287 0.148 0.000 0.928 129 K CB -0.053 32.518 32.500 0.119 0.000 0.720 129 K HN 0.521 nan 8.250 nan 0.000 0.458 130 D N 0.346 120.825 120.400 0.133 0.000 2.312 130 D HA -0.120 4.519 4.640 -0.001 0.000 0.211 130 D C 1.722 178.028 176.300 0.009 0.000 0.964 130 D CA 0.586 54.619 54.000 0.056 0.000 0.877 130 D CB 0.129 40.951 40.800 0.037 0.000 0.924 130 D HN 0.222 nan 8.370 nan 0.000 0.515 131 L N 1.137 122.362 121.223 0.004 0.000 2.446 131 L HA 0.029 4.369 4.340 -0.001 0.000 0.219 131 L C 0.928 177.782 176.870 -0.027 0.000 1.116 131 L CA 0.338 55.124 54.840 -0.090 0.000 0.844 131 L CB -0.107 41.837 42.059 -0.192 0.000 0.970 131 L HN -0.172 nan 8.230 nan 0.000 0.457 132 S N -0.413 115.306 115.700 0.031 0.000 2.592 132 S HA 0.385 4.855 4.470 -0.001 0.000 0.271 132 S C 0.062 174.691 174.600 0.048 0.000 1.326 132 S CA -0.626 57.608 58.200 0.056 0.000 1.024 132 S CB 0.575 63.823 63.200 0.081 0.000 0.921 132 S HN 0.159 nan 8.310 nan 0.000 0.527 133 I N 1.924 122.546 120.570 0.086 0.000 2.359 133 I HA 0.511 4.680 4.170 -0.001 0.000 0.294 133 I C 1.165 177.401 176.117 0.199 0.000 0.987 133 I CA -0.052 61.315 61.300 0.112 0.000 1.225 133 I CB 1.157 39.215 38.000 0.097 0.000 1.366 133 I HN 1.111 nan 8.210 nan 0.000 0.466 134 G N 4.230 113.084 108.800 0.089 0.000 2.171 134 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.238 134 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.238 134 G C 0.300 175.099 174.900 -0.169 0.000 1.039 134 G CA 0.119 45.155 45.100 -0.107 0.000 0.759 134 G HN 1.103 nan 8.290 nan 0.000 0.501 135 S N -3.237 112.422 115.700 -0.069 0.000 3.609 135 S HA -0.039 4.431 4.470 -0.001 0.000 0.244 135 S C 0.310 174.851 174.600 -0.098 0.000 0.742 135 S CA 0.620 58.784 58.200 -0.060 0.000 1.380 135 S CB -1.139 62.029 63.200 -0.054 0.000 1.370 135 S HN 1.704 nan 8.310 nan 0.000 0.411 136 V N 3.210 123.080 119.914 -0.074 0.000 2.435 136 V HA 0.362 4.482 4.120 -0.001 0.000 0.290 136 V C 0.456 176.528 176.094 -0.037 0.000 1.030 136 V CA -0.998 61.232 62.300 -0.118 0.000 0.881 136 V CB 1.581 33.316 31.823 -0.146 0.000 0.983 136 V HN 0.714 nan 8.190 nan 0.000 0.445 137 D N 5.331 125.702 120.400 -0.050 0.000 2.389 137 D HA 0.234 4.874 4.640 -0.001 0.000 0.247 137 D C -2.323 174.008 176.300 0.052 0.000 1.128 137 D CA -0.975 53.019 54.000 -0.009 0.000 0.884 137 D CB 1.216 41.998 40.800 -0.029 0.000 1.194 137 D HN 0.295 nan 8.370 nan 0.000 0.441 138 P HA -0.049 nan 4.420 nan 0.000 0.268 138 P C 1.107 178.385 177.300 -0.037 0.000 1.189 138 P CA 0.120 63.187 63.100 -0.055 0.000 0.771 138 P CB 0.738 32.210 31.700 -0.380 0.000 0.822 139 I N 1.783 122.295 120.570 -0.096 0.000 2.142 139 I HA -0.228 3.942 4.170 -0.001 0.000 0.240 139 I C 2.122 178.120 176.117 -0.199 0.000 1.078 139 I CA 1.466 62.610 61.300 -0.259 0.000 1.343 139 I CB -0.439 37.235 38.000 -0.543 0.000 1.046 139 I HN 0.149 nan 8.210 nan 0.000 0.405 140 V N 0.461 120.252 119.914 -0.206 0.000 2.568 140 V HA -0.242 3.878 4.120 -0.001 0.000 0.253 140 V C 2.357 178.317 176.094 -0.223 0.000 1.072 140 V CA 1.385 63.598 62.300 -0.146 0.000 1.084 140 V CB -0.472 31.383 31.823 0.053 0.000 0.676 140 V HN 0.259 nan 8.190 nan 0.000 0.469 141 V N -0.585 119.091 119.914 -0.397 0.000 2.323 141 V HA -0.157 3.962 4.120 -0.001 0.000 0.244 141 V C 2.596 178.599 176.094 -0.153 0.000 1.041 141 V CA 1.684 63.773 62.300 -0.351 0.000 1.025 141 V CB -0.506 31.046 31.823 -0.451 0.000 0.656 141 V HN 0.511 nan 8.190 nan 0.000 0.451 142 E N 0.306 120.448 120.200 -0.096 0.000 2.038 142 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 142 E C 2.247 178.830 176.600 -0.029 0.000 1.000 142 E CA 1.388 57.773 56.400 -0.025 0.000 0.803 142 E CB -0.574 29.158 29.700 0.053 0.000 0.750 142 E HN 0.497 nan 8.360 nan 0.000 0.448 143 L N 0.934 122.130 121.223 -0.045 0.000 2.089 143 L HA -0.241 4.099 4.340 -0.001 0.000 0.213 143 L C 2.649 179.505 176.870 -0.022 0.000 1.079 143 L CA 1.281 56.101 54.840 -0.034 0.000 0.758 143 L CB -0.585 41.444 42.059 -0.049 0.000 0.891 143 L HN 0.069 nan 8.230 nan 0.000 0.433 144 K N 0.564 120.945 120.400 -0.031 0.000 2.001 144 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 144 K C 1.843 178.439 176.600 -0.006 0.000 1.048 144 K CA 1.503 57.782 56.287 -0.013 0.000 0.932 144 K CB -0.456 32.034 32.500 -0.017 0.000 0.715 144 K HN 0.352 nan 8.250 nan 0.000 0.437 145 N N 1.621 120.313 118.700 -0.013 0.000 2.037 145 N HA -0.209 4.530 4.740 -0.001 0.000 0.196 145 N C 1.348 176.859 175.510 0.001 0.000 1.034 145 N CA 1.377 54.425 53.050 -0.004 0.000 0.861 145 N CB -0.447 38.036 38.487 -0.007 0.000 1.039 145 N HN 0.443 nan 8.380 nan 0.000 0.427 146 Q N 1.511 121.311 119.800 0.000 0.000 2.408 146 Q HA 0.105 4.445 4.340 -0.001 0.000 0.214 146 Q C -0.406 175.598 176.000 0.005 0.000 0.957 146 Q CA -0.218 55.588 55.803 0.004 0.000 0.965 146 Q CB -0.474 28.268 28.738 0.006 0.000 0.991 146 Q HN 0.288 nan 8.270 nan 0.000 0.505 147 N N 0.880 119.583 118.700 0.006 0.000 2.686 147 N HA -0.239 4.501 4.740 -0.001 0.000 0.249 147 N C 0.221 175.737 175.510 0.009 0.000 1.082 147 N CA 1.105 54.160 53.050 0.009 0.000 0.725 147 N CB -0.644 37.850 38.487 0.010 0.000 1.009 147 N HN 0.510 nan 8.380 nan 0.000 0.545 148 K N 0.006 120.409 120.400 0.005 0.000 2.305 148 K HA 0.100 4.420 4.320 -0.001 0.000 0.199 148 K C 1.260 177.865 176.600 0.008 0.000 1.047 148 K CA 0.805 57.094 56.287 0.004 0.000 0.976 148 K CB 0.308 32.806 32.500 -0.003 0.000 0.765 148 K HN 0.536 nan 8.250 nan 0.000 0.474 149 I N -2.756 117.820 120.570 0.011 0.000 2.769 149 I HA 0.261 4.430 4.170 -0.001 0.000 0.298 149 I C 0.659 176.792 176.117 0.026 0.000 1.128 149 I CA -0.961 60.351 61.300 0.021 0.000 1.031 149 I CB 2.095 40.110 38.000 0.025 0.000 1.235 149 I HN -0.275 nan 8.210 nan 0.000 0.423 150 E N 3.706 123.926 120.200 0.033 0.000 2.005 150 E HA -0.142 4.207 4.350 -0.001 0.000 0.198 150 E C -0.104 176.521 176.600 0.043 0.000 1.010 150 E CA 1.646 58.067 56.400 0.036 0.000 0.825 150 E CB -0.386 29.338 29.700 0.039 0.000 0.769 150 E HN 0.851 nan 8.360 nan 0.000 0.456 151 N N -0.625 118.108 118.700 0.056 0.000 2.272 151 N HA 0.510 5.250 4.740 -0.001 0.000 0.305 151 N C -0.993 174.567 175.510 0.085 0.000 1.103 151 N CA -0.447 52.645 53.050 0.069 0.000 0.791 151 N CB 1.966 40.498 38.487 0.076 0.000 1.356 151 N HN -0.046 nan 8.380 nan 0.000 0.486 152 A N 1.597 124.475 122.820 0.097 0.000 3.026 152 A HA 0.341 4.660 4.320 -0.001 0.000 0.272 152 A C -0.338 177.400 177.584 0.256 0.000 1.782 152 A CA -0.234 51.878 52.037 0.125 0.000 1.451 152 A CB -1.385 17.646 19.000 0.051 0.000 1.081 152 A HN 0.589 nan 8.150 nan 0.000 0.611 153 L N -0.749 120.593 121.223 0.198 0.000 2.434 153 L HA 1.007 5.347 4.340 -0.001 0.000 0.260 153 L C -0.891 176.056 176.870 0.129 0.000 0.983 153 L CA -1.245 53.669 54.840 0.123 0.000 0.820 153 L CB 1.253 43.356 42.059 0.074 0.000 1.361 153 L HN 0.316 nan 8.230 nan 0.000 0.410 154 F N -1.396 118.561 119.950 0.011 0.000 2.563 154 F HA 0.922 5.449 4.527 -0.001 0.000 0.316 154 F C -0.207 175.526 175.800 -0.113 0.000 1.076 154 F CA -0.856 57.082 58.000 -0.104 0.000 0.921 154 F CB 1.725 40.583 39.000 -0.237 0.000 1.209 154 F HN 0.651 nan 8.300 nan 0.000 0.462 155 T N 2.494 117.113 114.554 0.109 0.000 2.918 155 T HA 0.640 4.990 4.350 -0.001 0.000 0.286 155 T C -1.829 172.831 174.700 -0.066 0.000 1.026 155 T CA -0.331 61.783 62.100 0.023 0.000 1.031 155 T CB 0.741 69.741 68.868 0.220 0.000 1.046 155 T HN 0.461 nan 8.240 nan 0.000 0.479 156 F N 3.243 123.179 119.950 -0.024 0.000 2.499 156 F HA 0.430 4.957 4.527 -0.001 0.000 0.333 156 F C -0.939 174.893 175.800 0.053 0.000 1.138 156 F CA -1.269 56.741 58.000 0.017 0.000 0.945 156 F CB 1.323 40.375 39.000 0.087 0.000 1.181 156 F HN 0.502 nan 8.300 nan 0.000 0.435 157 Y N 6.066 126.476 120.300 0.183 0.000 2.686 157 Y HA 0.512 5.062 4.550 -0.001 0.000 0.331 157 Y C -0.828 175.081 175.900 0.015 0.000 0.996 157 Y CA -1.086 57.099 58.100 0.141 0.000 1.293 157 Y CB 0.369 38.735 38.460 -0.157 0.000 1.092 157 Y HN 0.386 nan 8.280 nan 0.000 0.524 158 L N 7.611 128.641 121.223 -0.322 0.000 2.485 158 L HA 0.159 4.498 4.340 -0.001 0.000 0.275 158 L C -1.757 174.835 176.870 -0.463 0.000 1.207 158 L CA -1.452 53.063 54.840 -0.542 0.000 0.855 158 L CB 0.273 42.039 42.059 -0.488 0.000 1.114 158 L HN 0.441 nan 8.230 nan 0.000 0.485 159 P HA 0.252 nan 4.420 nan 0.000 0.289 159 P C -1.014 176.156 177.300 -0.215 0.000 1.299 159 P CA -0.358 62.647 63.100 -0.159 0.000 0.766 159 P CB 1.428 33.055 31.700 -0.123 0.000 1.226 160 V N -0.326 119.392 119.914 -0.327 0.000 2.655 160 V HA 0.095 4.215 4.120 -0.001 0.000 0.301 160 V C 1.659 177.661 176.094 -0.154 0.000 1.082 160 V CA -0.400 61.728 62.300 -0.288 0.000 0.899 160 V CB 0.552 32.089 31.823 -0.477 0.000 1.014 160 V HN 0.811 nan 8.190 nan 0.000 0.429 161 H N 3.353 122.334 119.070 -0.147 0.000 2.275 161 H HA -0.294 4.262 4.556 -0.001 0.000 0.279 161 H C 1.053 176.326 175.328 -0.091 0.000 1.121 161 H CA 2.664 58.653 56.048 -0.099 0.000 1.175 161 H CB 0.431 30.145 29.762 -0.080 0.000 1.390 161 H HN 0.764 nan 8.280 nan 0.000 0.521 162 D N -1.049 119.210 120.400 -0.234 0.000 2.407 162 D HA 0.041 4.681 4.640 -0.001 0.000 0.208 162 D C 1.825 178.038 176.300 -0.145 0.000 1.083 162 D CA 0.056 53.894 54.000 -0.269 0.000 0.844 162 D CB 0.411 40.996 40.800 -0.359 0.000 0.967 162 D HN 0.445 nan 8.370 nan 0.000 0.506 163 K N 0.235 120.533 120.400 -0.170 0.000 1.991 163 K HA -0.020 4.300 4.320 -0.001 0.000 0.208 163 K C 0.479 177.057 176.600 -0.037 0.000 1.038 163 K CA 1.017 57.224 56.287 -0.134 0.000 0.943 163 K CB 0.123 32.477 32.500 -0.245 0.000 0.736 163 K HN 0.298 nan 8.250 nan 0.000 0.440 164 H N -2.085 117.021 119.070 0.060 0.000 3.037 164 H HA 0.270 4.825 4.556 -0.001 0.000 0.355 164 H C -0.677 174.693 175.328 0.070 0.000 1.263 164 H CA -1.112 54.998 56.048 0.104 0.000 1.129 164 H CB 0.660 30.541 29.762 0.199 0.000 1.861 164 H HN 0.010 nan 8.280 nan 0.000 0.546 165 T N -0.833 113.861 114.554 0.234 0.000 2.732 165 T HA 0.582 4.931 4.350 -0.001 0.000 0.287 165 T C 0.874 175.628 174.700 0.091 0.000 0.993 165 T CA -0.135 62.001 62.100 0.060 0.000 0.966 165 T CB 0.886 69.708 68.868 -0.076 0.000 1.047 165 T HN 0.921 nan 8.240 nan 0.000 0.527 166 G N -1.040 107.658 108.800 -0.170 0.000 2.932 166 G HA2 0.697 4.657 3.960 -0.001 0.000 0.283 166 G HA3 0.697 4.657 3.960 -0.001 0.000 0.283 166 G C -1.730 172.899 174.900 -0.451 0.000 1.336 166 G CA -1.027 43.998 45.100 -0.124 0.000 1.056 166 G HN 0.563 nan 8.290 nan 0.000 0.522 167 F N -1.395 118.620 119.950 0.108 0.000 2.619 167 F HA 0.448 4.974 4.527 -0.001 0.000 0.308 167 F C -0.712 175.066 175.800 -0.036 0.000 1.097 167 F CA -0.701 57.324 58.000 0.041 0.000 0.953 167 F CB 2.566 41.565 39.000 -0.002 0.000 1.287 167 F HN 0.363 nan 8.300 nan 0.000 0.446 168 L N 2.974 124.272 121.223 0.125 0.000 2.356 168 L HA 0.555 4.895 4.340 -0.001 0.000 0.264 168 L C -0.445 176.400 176.870 -0.041 0.000 1.029 168 L CA 0.051 54.778 54.840 -0.189 0.000 0.897 168 L CB 0.415 42.302 42.059 -0.286 0.000 1.256 168 L HN 0.533 nan 8.230 nan 0.000 0.444 169 T N 5.632 120.195 114.554 0.014 0.000 2.869 169 T HA 0.526 4.876 4.350 -0.001 0.000 0.295 169 T C 0.182 174.932 174.700 0.084 0.000 0.987 169 T CA 0.175 62.348 62.100 0.121 0.000 1.109 169 T CB 0.607 69.640 68.868 0.275 0.000 0.932 169 T HN 0.409 nan 8.240 nan 0.000 0.518 170 I N 1.805 122.424 120.570 0.081 0.000 2.433 170 I HA 0.481 4.651 4.170 -0.001 0.000 0.292 170 I C 0.979 177.150 176.117 0.090 0.000 1.001 170 I CA -0.642 60.705 61.300 0.079 0.000 1.119 170 I CB 1.683 39.695 38.000 0.020 0.000 1.289 170 I HN 0.881 nan 8.210 nan 0.000 0.438 171 G N 4.136 113.000 108.800 0.108 0.000 2.333 171 G HA2 0.092 4.051 3.960 -0.001 0.000 0.296 171 G HA3 0.092 4.051 3.960 -0.001 0.000 0.296 171 G C 0.176 175.134 174.900 0.097 0.000 1.059 171 G CA 0.053 45.209 45.100 0.094 0.000 1.050 171 G HN 1.390 nan 8.290 nan 0.000 0.508 172 G N -1.113 107.761 108.800 0.123 0.000 2.351 172 G HA2 0.482 4.442 3.960 -0.001 0.000 0.296 172 G HA3 0.482 4.442 3.960 -0.001 0.000 0.296 172 G C -0.742 174.275 174.900 0.195 0.000 1.685 172 G CA -0.574 44.605 45.100 0.132 0.000 0.936 172 G HN 0.888 nan 8.290 nan 0.000 0.714 173 I N 1.258 121.951 120.570 0.205 0.000 2.321 173 I HA 0.353 4.523 4.170 -0.001 0.000 0.291 173 I C 0.046 176.304 176.117 0.235 0.000 0.998 173 I CA -0.511 60.971 61.300 0.302 0.000 1.227 173 I CB 1.718 39.898 38.000 0.301 0.000 1.368 173 I HN 0.400 nan 8.210 nan 0.000 0.466 174 E N 5.824 126.167 120.200 0.238 0.000 2.133 174 E HA 0.196 4.545 4.350 -0.001 0.000 0.274 174 E C 0.059 176.518 176.600 -0.236 0.000 0.930 174 E CA -0.406 55.931 56.400 -0.104 0.000 0.770 174 E CB 1.723 31.183 29.700 -0.400 0.000 1.104 174 E HN 0.551 nan 8.360 nan 0.000 0.403 175 E N 2.621 122.658 120.200 -0.272 0.000 2.333 175 E HA -0.206 4.144 4.350 -0.001 0.000 0.198 175 E C 1.825 178.023 176.600 -0.669 0.000 1.007 175 E CA 0.519 56.592 56.400 -0.545 0.000 0.845 175 E CB -0.011 29.404 29.700 -0.474 0.000 0.766 175 E HN 0.449 nan 8.360 nan 0.000 0.507 176 R N 0.648 120.719 120.500 -0.714 0.000 2.133 176 R HA -0.197 4.143 4.340 -0.001 0.000 0.247 176 R C 1.698 177.541 176.300 -0.762 0.000 1.151 176 R CA 1.674 57.325 56.100 -0.748 0.000 0.971 176 R CB -0.771 28.988 30.300 -0.902 0.000 0.866 176 R HN 0.118 nan 8.270 nan 0.000 0.447 177 F N 0.960 120.509 119.950 -0.669 0.000 2.163 177 F HA 0.039 4.566 4.527 -0.001 0.000 0.297 177 F C 1.308 176.764 175.800 -0.574 0.000 1.094 177 F CA 0.064 57.494 58.000 -0.949 0.000 1.290 177 F CB -0.841 37.442 39.000 -1.195 0.000 1.017 177 F HN 0.071 nan 8.300 nan 0.000 0.483 178 Y N 0.246 120.266 120.300 -0.467 0.000 2.587 178 Y HA 0.650 5.200 4.550 -0.000 0.000 0.337 178 Y C -0.467 175.378 175.900 -0.091 0.000 1.065 178 Y CA -2.498 55.498 58.100 -0.174 0.000 1.126 178 Y CB 0.553 38.973 38.460 -0.067 0.000 1.279 178 Y HN 0.124 nan 8.280 nan 0.000 0.489 179 E N 1.171 121.409 120.200 0.063 0.000 2.266 179 E HA 0.674 5.024 4.350 -0.001 0.000 0.268 179 E C -0.251 176.436 176.600 0.145 0.000 0.879 179 E CA -0.870 55.515 56.400 -0.026 0.000 0.762 179 E CB 1.900 31.596 29.700 -0.007 0.000 1.199 179 E HN 1.459 nan 8.360 nan 0.000 0.422 180 G N 2.363 111.225 108.800 0.103 0.000 2.631 180 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.504 180 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.504 180 G C -2.832 172.226 174.900 0.263 0.000 1.306 180 G CA -0.508 44.690 45.100 0.163 0.000 0.897 180 G HN 0.661 nan 8.290 nan 0.000 0.520 181 P HA 0.570 nan 4.420 nan 0.000 0.288 181 P C -0.045 177.357 177.300 0.170 0.000 1.267 181 P CA -0.541 62.688 63.100 0.217 0.000 0.815 181 P CB 1.260 33.045 31.700 0.142 0.000 0.989 182 L N 1.979 123.268 121.223 0.111 0.000 2.371 182 L HA 0.314 4.653 4.340 -0.001 0.000 0.272 182 L C 0.668 177.511 176.870 -0.045 0.000 1.124 182 L CA 0.237 55.017 54.840 -0.101 0.000 0.816 182 L CB 0.697 42.606 42.059 -0.250 0.000 1.129 182 L HN 0.393 nan 8.230 nan 0.000 0.448 183 T N 1.731 116.206 114.554 -0.133 0.000 2.812 183 T HA 0.453 4.802 4.350 -0.001 0.000 0.282 183 T C -0.964 173.651 174.700 -0.143 0.000 0.990 183 T CA -0.431 61.669 62.100 0.000 0.000 0.960 183 T CB 0.769 69.711 68.868 0.124 0.000 0.948 183 T HN 0.116 nan 8.240 nan 0.000 0.438 184 Y N 1.815 122.122 120.300 0.011 0.000 2.342 184 Y HA 0.460 5.009 4.550 -0.001 0.000 0.334 184 Y C 0.766 176.667 175.900 0.002 0.000 1.067 184 Y CA -0.883 57.207 58.100 -0.017 0.000 1.128 184 Y CB 1.111 39.565 38.460 -0.010 0.000 1.200 184 Y HN 0.414 nan 8.280 nan 0.000 0.464 185 E N 3.241 123.507 120.200 0.110 0.000 2.185 185 E HA 0.236 4.585 4.350 -0.001 0.000 0.261 185 E C -0.675 175.968 176.600 0.072 0.000 0.879 185 E CA -0.953 55.486 56.400 0.066 0.000 0.756 185 E CB 1.640 31.340 29.700 -0.000 0.000 1.152 185 E HN 0.420 nan 8.360 nan 0.000 0.416 186 K N 1.998 122.435 120.400 0.062 0.000 2.319 186 K HA 0.243 4.562 4.320 -0.001 0.000 0.265 186 K C 0.493 177.097 176.600 0.006 0.000 1.000 186 K CA -0.219 56.096 56.287 0.047 0.000 0.943 186 K CB 0.651 33.157 32.500 0.010 0.000 0.950 186 K HN 0.455 nan 8.250 nan 0.000 0.485 187 L N 2.972 124.190 121.223 -0.007 0.000 2.380 187 L HA 0.111 4.451 4.340 -0.001 0.000 0.273 187 L C 1.771 178.546 176.870 -0.159 0.000 1.138 187 L CA -0.114 54.677 54.840 -0.081 0.000 0.832 187 L CB 0.370 42.320 42.059 -0.182 0.000 1.124 187 L HN 0.735 nan 8.230 nan 0.000 0.454 188 N N 1.064 119.649 118.700 -0.191 0.000 2.467 188 N HA -0.030 4.710 4.740 -0.001 0.000 0.184 188 N C -0.072 175.021 175.510 -0.694 0.000 1.106 188 N CA 0.132 52.967 53.050 -0.358 0.000 0.892 188 N CB 0.354 38.665 38.487 -0.294 0.000 0.969 188 N HN 0.592 nan 8.380 nan 0.000 0.454 189 H N -0.252 118.709 119.070 -0.181 0.000 3.068 189 H HA 0.130 4.685 4.556 -0.001 0.000 0.342 189 H C -1.311 173.735 175.328 -0.469 0.000 1.284 189 H CA -0.664 55.244 56.048 -0.234 0.000 1.181 189 H CB 1.499 31.177 29.762 -0.141 0.000 1.898 189 H HN 0.066 nan 8.280 nan 0.000 0.540 190 D N 2.250 122.386 120.400 -0.440 0.000 3.134 190 D HA 0.093 4.733 4.640 -0.001 0.000 0.248 190 D C 0.872 176.762 176.300 -0.684 0.000 1.273 190 D CA 0.179 53.528 54.000 -1.085 0.000 0.904 190 D CB 0.609 40.886 40.800 -0.872 0.000 1.089 190 D HN 0.227 nan 8.370 nan 0.000 0.478 191 L N -0.503 120.452 121.223 -0.447 0.000 3.260 191 L HA 0.300 4.639 4.340 -0.001 0.000 0.171 191 L C -0.201 176.591 176.870 -0.129 0.000 1.315 191 L CA 0.525 55.261 54.840 -0.173 0.000 0.886 191 L CB -0.122 41.907 42.059 -0.050 0.000 1.431 191 L HN -0.087 nan 8.230 nan 0.000 0.583 192 Y N -2.031 118.274 120.300 0.009 0.000 2.480 192 Y HA 0.212 4.762 4.550 -0.001 0.000 0.323 192 Y C -0.720 175.214 175.900 0.057 0.000 1.267 192 Y CA -0.286 57.903 58.100 0.147 0.000 1.336 192 Y CB 0.246 38.801 38.460 0.159 0.000 1.361 192 Y HN 0.103 nan 8.280 nan 0.000 0.518 193 W N 2.752 124.323 121.300 0.452 0.000 1.518 193 W HA 0.251 4.911 4.660 -0.001 0.000 0.426 193 W C -0.388 176.231 176.519 0.167 0.000 0.675 193 W CA -0.433 57.120 57.345 0.346 0.000 1.936 193 W CB -0.379 29.362 29.460 0.469 0.000 1.749 193 W HN 0.244 nan 8.180 nan 0.000 0.247 194 Q N 2.563 122.479 119.800 0.193 0.000 2.290 194 Q HA 0.630 4.969 4.340 -0.001 0.000 0.259 194 Q C -0.094 175.911 176.000 0.008 0.000 0.941 194 Q CA -0.618 55.231 55.803 0.078 0.000 0.912 194 Q CB 1.622 30.403 28.738 0.072 0.000 1.244 194 Q HN 0.517 nan 8.270 nan 0.000 0.441 195 I N -1.385 119.167 120.570 -0.030 0.000 3.170 195 I HA 0.632 4.802 4.170 -0.001 0.000 0.312 195 I C -0.689 175.396 176.117 -0.053 0.000 1.085 195 I CA -1.150 60.121 61.300 -0.048 0.000 0.999 195 I CB 2.533 40.498 38.000 -0.058 0.000 1.233 195 I HN 0.368 nan 8.210 nan 0.000 0.467 196 T N 3.990 118.521 114.554 -0.038 0.000 2.770 196 T HA 0.708 5.057 4.350 -0.001 0.000 0.283 196 T C -0.344 174.360 174.700 0.006 0.000 0.988 196 T CA -0.323 61.766 62.100 -0.018 0.000 0.957 196 T CB 0.790 69.646 68.868 -0.020 0.000 0.930 196 T HN 0.350 nan 8.240 nan 0.000 0.443 197 L N 2.027 123.263 121.223 0.022 0.000 2.327 197 L HA 0.607 4.947 4.340 -0.001 0.000 0.258 197 L C -0.818 176.087 176.870 0.059 0.000 1.024 197 L CA -1.315 53.562 54.840 0.062 0.000 0.825 197 L CB 2.106 44.233 42.059 0.113 0.000 1.386 197 L HN 0.396 nan 8.230 nan 0.000 0.417 198 D N 1.219 121.653 120.400 0.057 0.000 2.249 198 D HA 0.497 5.137 4.640 -0.001 0.000 0.246 198 D C -0.370 175.913 176.300 -0.028 0.000 1.114 198 D CA 0.053 54.071 54.000 0.031 0.000 0.854 198 D CB 1.890 42.703 40.800 0.022 0.000 1.132 198 D HN 0.546 nan 8.370 nan 0.000 0.461 199 A N 2.981 125.749 122.820 -0.087 0.000 2.280 199 A HA 0.382 4.702 4.320 -0.001 0.000 0.320 199 A C -0.822 176.745 177.584 -0.028 0.000 1.366 199 A CA -0.458 51.361 52.037 -0.363 0.000 0.938 199 A CB -0.062 18.433 19.000 -0.842 0.000 1.157 199 A HN 0.631 nan 8.150 nan 0.000 0.536 200 H N 2.294 121.236 119.070 -0.213 0.000 2.505 200 H HA 0.611 5.166 4.556 -0.001 0.000 0.338 200 H C -0.132 175.131 175.328 -0.109 0.000 1.057 200 H CA -0.363 55.645 56.048 -0.067 0.000 1.202 200 H CB 1.440 31.151 29.762 -0.085 0.000 1.466 200 H HN 0.208 nan 8.280 nan 0.000 0.499 201 V N 3.621 123.216 119.914 -0.532 0.000 3.149 201 V HA 0.316 4.435 4.120 -0.001 0.000 0.217 201 V C 1.531 177.234 176.094 -0.651 0.000 1.152 201 V CA 1.102 63.070 62.300 -0.554 0.000 1.286 201 V CB -0.149 31.398 31.823 -0.460 0.000 1.179 201 V HN 0.863 nan 8.190 nan 0.000 0.509 202 G N -0.965 107.501 108.800 -0.556 0.000 2.601 202 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.214 202 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.214 202 G C 0.954 175.649 174.900 -0.341 0.000 2.067 202 G CA 0.579 45.456 45.100 -0.371 0.000 0.774 202 G HN 0.320 nan 8.290 nan 0.000 0.729 203 N N 0.225 118.793 118.700 -0.220 0.000 2.353 203 N HA 0.120 4.860 4.740 -0.001 0.000 0.185 203 N C 0.361 175.798 175.510 -0.120 0.000 1.098 203 N CA -0.129 52.862 53.050 -0.098 0.000 0.872 203 N CB 0.091 38.527 38.487 -0.085 0.000 0.970 203 N HN 0.265 nan 8.380 nan 0.000 0.467 204 I N 1.653 122.057 120.570 -0.277 0.000 2.395 204 I HA 0.185 4.354 4.170 -0.001 0.000 0.289 204 I C -0.008 176.024 176.117 -0.143 0.000 1.023 204 I CA -0.452 60.661 61.300 -0.311 0.000 1.350 204 I CB 1.212 38.807 38.000 -0.674 0.000 1.409 204 I HN -0.036 nan 8.210 nan 0.000 0.507 205 M N 8.236 127.860 119.600 0.040 0.000 2.263 205 M HA 0.472 4.952 4.480 -0.001 0.000 0.295 205 M C -2.097 174.357 176.300 0.256 0.000 1.028 205 M CA -0.588 54.841 55.300 0.214 0.000 0.921 205 M CB 1.763 34.477 32.600 0.191 0.000 1.601 205 M HN 0.425 nan 8.290 nan 0.000 0.440 206 L N 5.163 126.601 121.223 0.358 0.000 2.353 206 L HA 0.543 4.882 4.340 -0.001 0.000 0.270 206 L C -0.926 176.060 176.870 0.193 0.000 1.003 206 L CA 0.061 55.095 54.840 0.323 0.000 0.862 206 L CB 1.082 43.437 42.059 0.493 0.000 1.221 206 L HN 0.787 nan 8.230 nan 0.000 0.430 207 E N 4.694 124.976 120.200 0.136 0.000 2.360 207 E HA 0.118 4.467 4.350 -0.001 0.000 0.269 207 E C -0.141 176.508 176.600 0.081 0.000 1.022 207 E CA -0.217 56.236 56.400 0.088 0.000 0.887 207 E CB 0.420 30.158 29.700 0.063 0.000 0.990 207 E HN 0.379 nan 8.360 nan 0.000 0.426 208 K N -0.109 120.328 120.400 0.061 0.000 3.035 208 K HA -0.234 4.085 4.320 -0.001 0.000 0.262 208 K C -0.179 176.460 176.600 0.066 0.000 1.024 208 K CA 0.257 56.574 56.287 0.050 0.000 0.748 208 K CB -1.667 30.854 32.500 0.036 0.000 1.247 208 K HN 0.619 nan 8.250 nan 0.000 0.482 209 A N 1.321 124.200 122.820 0.099 0.000 2.466 209 A HA 0.155 4.474 4.320 -0.001 0.000 0.238 209 A C 0.361 177.996 177.584 0.086 0.000 1.074 209 A CA 0.059 52.185 52.037 0.148 0.000 0.774 209 A CB 0.268 19.459 19.000 0.319 0.000 1.015 209 A HN 0.423 nan 8.150 nan 0.000 0.498 210 N N 0.249 118.982 118.700 0.054 0.000 2.406 210 N HA 0.311 5.051 4.740 -0.001 0.000 0.251 210 N C -1.190 174.288 175.510 -0.054 0.000 1.069 210 N CA -0.161 52.876 53.050 -0.021 0.000 0.947 210 N CB 0.192 38.642 38.487 -0.062 0.000 1.111 210 N HN 0.505 nan 8.380 nan 0.000 0.497 211 C N 5.261 124.512 119.300 -0.081 0.000 2.255 211 C HA 0.463 4.923 4.460 -0.001 0.000 0.326 211 C C 0.478 175.357 174.990 -0.185 0.000 1.258 211 C CA -1.029 57.894 59.018 -0.159 0.000 1.676 211 C CB -1.120 26.461 27.740 -0.264 0.000 2.314 211 C HN 0.630 nan 8.230 nan 0.000 0.509 212 I N 3.617 124.065 120.570 -0.204 0.000 2.304 212 I HA 0.209 4.379 4.170 -0.001 0.000 0.291 212 I C -0.108 175.966 176.117 -0.072 0.000 1.018 212 I CA -0.122 61.107 61.300 -0.117 0.000 1.260 212 I CB 1.045 38.924 38.000 -0.202 0.000 1.390 212 I HN 0.349 nan 8.210 nan 0.000 0.475 213 V N 5.620 125.562 119.914 0.047 0.000 2.387 213 V HA 0.130 4.249 4.120 -0.001 0.000 0.260 213 V C -0.129 176.121 176.094 0.260 0.000 1.054 213 V CA 0.028 62.379 62.300 0.084 0.000 0.967 213 V CB 0.592 32.482 31.823 0.111 0.000 1.036 213 V HN 0.611 nan 8.190 nan 0.000 0.481 214 D N 3.230 123.725 120.400 0.159 0.000 2.471 214 D HA 0.255 4.895 4.640 -0.001 0.000 0.245 214 D C 1.067 177.423 176.300 0.094 0.000 1.116 214 D CA -0.212 53.892 54.000 0.173 0.000 0.853 214 D CB 2.148 43.041 40.800 0.156 0.000 1.123 214 D HN 0.470 nan 8.370 nan 0.000 0.540 215 S N 1.432 117.151 115.700 0.033 0.000 2.489 215 S HA 0.026 4.496 4.470 -0.001 0.000 0.228 215 S C 1.758 176.264 174.600 -0.156 0.000 0.995 215 S CA 0.500 58.639 58.200 -0.102 0.000 0.934 215 S CB 0.185 63.147 63.200 -0.397 0.000 0.771 215 S HN 0.421 nan 8.310 nan 0.000 0.522 216 G N 0.546 109.299 108.800 -0.078 0.000 2.985 216 G HA2 0.227 4.187 3.960 -0.001 0.000 0.209 216 G HA3 0.227 4.187 3.960 -0.001 0.000 0.209 216 G C 0.123 174.997 174.900 -0.042 0.000 1.165 216 G CA -0.011 45.025 45.100 -0.107 0.000 0.776 216 G HN 0.468 nan 8.290 nan 0.000 0.541 217 T N 0.860 115.422 114.554 0.013 0.000 2.756 217 T HA 0.320 4.670 4.350 -0.001 0.000 0.290 217 T C 1.546 176.272 174.700 0.043 0.000 0.985 217 T CA 0.090 62.219 62.100 0.049 0.000 0.955 217 T CB 1.546 70.463 68.868 0.082 0.000 0.930 217 T HN 0.205 nan 8.240 nan 0.000 0.451 218 S N 2.074 117.801 115.700 0.045 0.000 2.507 218 S HA 0.192 4.661 4.470 -0.001 0.000 0.235 218 S C 1.006 175.660 174.600 0.090 0.000 0.988 218 S CA 0.118 58.355 58.200 0.062 0.000 0.944 218 S CB 0.009 63.248 63.200 0.067 0.000 0.762 218 S HN 0.776 nan 8.310 nan 0.000 0.526 219 A N 0.811 123.688 122.820 0.094 0.000 2.468 219 A HA 0.786 5.105 4.320 -0.001 0.000 0.270 219 A C -0.603 177.031 177.584 0.083 0.000 1.217 219 A CA -0.847 51.254 52.037 0.107 0.000 0.908 219 A CB 0.630 19.704 19.000 0.122 0.000 1.423 219 A HN 0.278 nan 8.150 nan 0.000 0.459 220 I N 1.207 121.819 120.570 0.070 0.000 2.355 220 I HA 0.337 4.507 4.170 -0.001 0.000 0.288 220 I C -0.044 176.095 176.117 0.037 0.000 0.999 220 I CA 0.140 61.448 61.300 0.014 0.000 1.163 220 I CB 0.789 38.736 38.000 -0.089 0.000 1.316 220 I HN 0.505 nan 8.210 nan 0.000 0.454 221 T N 6.001 120.575 114.554 0.034 0.000 2.845 221 T HA 0.607 4.956 4.350 -0.001 0.000 0.288 221 T C -0.057 174.607 174.700 -0.061 0.000 0.980 221 T CA -0.242 61.876 62.100 0.030 0.000 1.071 221 T CB 1.436 70.345 68.868 0.067 0.000 0.941 221 T HN 0.274 nan 8.240 nan 0.000 0.487 222 V N 6.359 126.194 119.914 -0.132 0.000 2.841 222 V HA 0.445 4.565 4.120 -0.001 0.000 0.310 222 V C -2.278 173.601 176.094 -0.359 0.000 1.090 222 V CA -2.228 59.811 62.300 -0.435 0.000 0.930 222 V CB 2.308 34.083 31.823 -0.081 0.000 1.014 222 V HN 0.706 nan 8.190 nan 0.000 0.425 223 P HA 0.088 nan 4.420 nan 0.000 0.268 223 P C 0.866 178.151 177.300 -0.025 0.000 1.205 223 P CA 0.250 63.226 63.100 -0.207 0.000 0.771 223 P CB 0.686 32.257 31.700 -0.214 0.000 0.858 224 T N 1.445 116.015 114.554 0.025 0.000 2.620 224 T HA -0.255 4.094 4.350 -0.001 0.000 0.267 224 T C 1.407 176.153 174.700 0.076 0.000 1.044 224 T CA 2.392 64.528 62.100 0.060 0.000 1.161 224 T CB -0.851 68.053 68.868 0.060 0.000 0.862 224 T HN 0.548 nan 8.240 nan 0.000 0.438 225 D N -0.051 120.395 120.400 0.077 0.000 2.117 225 D HA -0.089 4.551 4.640 -0.001 0.000 0.197 225 D C 1.790 178.142 176.300 0.087 0.000 0.987 225 D CA 0.737 54.779 54.000 0.069 0.000 0.829 225 D CB -0.365 40.473 40.800 0.064 0.000 0.961 225 D HN 0.325 nan 8.370 nan 0.000 0.460 226 F N 0.452 120.389 119.950 -0.021 0.000 2.095 226 F HA -0.152 4.374 4.527 -0.001 0.000 0.298 226 F C 2.002 177.788 175.800 -0.025 0.000 1.104 226 F CA 1.139 59.135 58.000 -0.006 0.000 1.232 226 F CB -0.561 38.446 39.000 0.011 0.000 0.987 226 F HN 0.089 nan 8.300 nan 0.000 0.475 227 L N 0.886 122.272 121.223 0.272 0.000 2.017 227 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 227 L C 2.212 179.078 176.870 -0.006 0.000 1.073 227 L CA 1.926 56.844 54.840 0.131 0.000 0.745 227 L CB -1.242 40.859 42.059 0.071 0.000 0.894 227 L HN 0.126 nan 8.230 nan 0.000 0.432 228 N N 0.049 118.751 118.700 0.004 0.000 2.043 228 N HA -0.198 4.542 4.740 -0.001 0.000 0.193 228 N C 1.686 177.158 175.510 -0.064 0.000 1.037 228 N CA 1.748 54.788 53.050 -0.018 0.000 0.851 228 N CB -0.172 38.319 38.487 0.007 0.000 1.027 228 N HN 0.466 nan 8.380 nan 0.000 0.422 229 K N 0.842 121.184 120.400 -0.096 0.000 2.152 229 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 229 K C 2.043 178.526 176.600 -0.195 0.000 1.048 229 K CA 0.634 56.834 56.287 -0.145 0.000 0.933 229 K CB -0.195 32.193 32.500 -0.186 0.000 0.721 229 K HN 0.290 nan 8.250 nan 0.000 0.447 230 M N 0.881 120.343 119.600 -0.231 0.000 2.175 230 M HA -0.104 4.376 4.480 -0.001 0.000 0.264 230 M C 1.515 177.715 176.300 -0.167 0.000 1.063 230 M CA 1.504 56.654 55.300 -0.249 0.000 1.119 230 M CB 0.101 32.576 32.600 -0.208 0.000 1.377 230 M HN 0.061 nan 8.290 nan 0.000 0.415 231 L N -0.161 120.987 121.223 -0.126 0.000 2.611 231 L HA -0.022 4.317 4.340 -0.001 0.000 0.229 231 L C 2.072 178.904 176.870 -0.063 0.000 1.137 231 L CA -0.426 54.358 54.840 -0.094 0.000 0.901 231 L CB -0.412 41.587 42.059 -0.099 0.000 1.098 231 L HN 0.282 nan 8.230 nan 0.000 0.456 232 Q N 0.811 120.568 119.800 -0.072 0.000 1.927 232 Q HA -0.281 4.058 4.340 -0.001 0.000 0.210 232 Q C 1.466 177.441 176.000 -0.043 0.000 1.001 232 Q CA 1.935 57.706 55.803 -0.054 0.000 0.862 232 Q CB -0.557 28.142 28.738 -0.065 0.000 0.934 232 Q HN 0.567 nan 8.270 nan 0.000 0.420 233 N N -0.268 118.403 118.700 -0.049 0.000 2.383 233 N HA 0.094 4.834 4.740 -0.001 0.000 0.192 233 N C -0.164 175.327 175.510 -0.032 0.000 1.141 233 N CA -0.284 52.744 53.050 -0.037 0.000 0.851 233 N CB 0.252 38.717 38.487 -0.038 0.000 0.976 233 N HN 0.063 nan 8.380 nan 0.000 0.465 234 L N 0.914 122.115 121.223 -0.036 0.000 2.417 234 L HA 0.103 4.442 4.340 -0.001 0.000 0.268 234 L C -0.010 176.852 176.870 -0.014 0.000 1.158 234 L CA -0.082 54.743 54.840 -0.025 0.000 0.819 234 L CB 0.692 42.733 42.059 -0.029 0.000 1.112 234 L HN 0.097 nan 8.230 nan 0.000 0.458 235 D N 2.872 123.268 120.400 -0.007 0.000 2.896 235 D HA 0.202 4.841 4.640 -0.001 0.000 0.240 235 D C -0.343 175.958 176.300 0.001 0.000 1.193 235 D CA 0.143 54.140 54.000 -0.004 0.000 0.983 235 D CB 0.713 41.510 40.800 -0.005 0.000 1.074 235 D HN 0.043 nan 8.370 nan 0.000 0.496 236 V N 1.298 121.217 119.914 0.008 0.000 2.667 236 V HA 0.425 4.545 4.120 -0.001 0.000 0.308 236 V C 0.458 176.570 176.094 0.030 0.000 1.048 236 V CA -0.827 61.487 62.300 0.024 0.000 0.928 236 V CB 2.542 34.390 31.823 0.042 0.000 1.004 236 V HN 0.156 nan 8.190 nan 0.000 0.444 237 I N 3.989 124.565 120.570 0.010 0.000 2.355 237 I HA 0.411 4.581 4.170 -0.001 0.000 0.288 237 I C 0.055 176.157 176.117 -0.024 0.000 0.999 237 I CA -0.442 60.850 61.300 -0.014 0.000 1.163 237 I CB 1.255 39.220 38.000 -0.058 0.000 1.316 237 I HN 0.519 nan 8.210 nan 0.000 0.454 238 K N 6.862 127.276 120.400 0.023 0.000 2.267 238 K HA 0.370 4.690 4.320 -0.001 0.000 0.282 238 K C -0.707 175.831 176.600 -0.103 0.000 1.078 238 K CA -0.510 55.736 56.287 -0.070 0.000 0.903 238 K CB 1.153 33.684 32.500 0.051 0.000 1.111 238 K HN 0.391 nan 8.250 nan 0.000 0.475 239 V N 7.117 126.969 119.914 -0.103 0.000 2.540 239 V HA 0.027 4.147 4.120 -0.001 0.000 0.297 239 V C -2.013 174.063 176.094 -0.030 0.000 1.024 239 V CA -1.266 61.036 62.300 0.004 0.000 1.105 239 V CB 0.421 32.353 31.823 0.182 0.000 0.938 239 V HN 0.820 nan 8.190 nan 0.000 0.482 240 P HA -0.051 nan 4.420 nan 0.000 0.261 240 P C 0.188 177.443 177.300 -0.076 0.000 1.158 240 P CA 0.538 63.508 63.100 -0.217 0.000 0.758 240 P CB -0.103 31.470 31.700 -0.213 0.000 0.763 241 F N -0.866 119.090 119.950 0.011 0.000 3.021 241 F HA -0.247 4.280 4.527 -0.001 0.000 0.294 241 F C 0.349 176.150 175.800 0.001 0.000 0.761 241 F CA 0.694 58.700 58.000 0.010 0.000 1.102 241 F CB -2.086 36.920 39.000 0.011 0.000 1.380 241 F HN 0.234 nan 8.300 nan 0.000 0.387 242 L N 1.571 122.857 121.223 0.105 0.000 2.362 242 L HA 0.459 4.798 4.340 -0.001 0.000 0.271 242 L C -1.822 175.012 176.870 -0.060 0.000 1.002 242 L CA -1.799 53.075 54.840 0.056 0.000 0.818 242 L CB 2.149 44.257 42.059 0.082 0.000 1.298 242 L HN -0.385 nan 8.230 nan 0.000 0.420 243 P HA 0.047 nan 4.420 nan 0.000 0.220 243 P C -0.745 176.432 177.300 -0.205 0.000 1.778 243 P CA 0.065 63.086 63.100 -0.132 0.000 0.912 243 P CB -0.379 31.366 31.700 0.075 0.000 1.861 244 F N 2.315 121.936 119.950 -0.548 0.000 2.382 244 F HA 0.392 4.919 4.527 -0.001 0.000 0.361 244 F C -1.147 174.384 175.800 -0.448 0.000 1.109 244 F CA -2.135 55.655 58.000 -0.351 0.000 1.031 244 F CB 0.674 39.581 39.000 -0.155 0.000 1.234 244 F HN -0.103 nan 8.300 nan 0.000 0.445 245 Y N 5.137 125.352 120.300 -0.142 0.000 2.334 245 Y HA 0.597 5.147 4.550 -0.001 0.000 0.336 245 Y C -0.375 175.325 175.900 -0.334 0.000 0.960 245 Y CA -1.194 56.782 58.100 -0.205 0.000 1.164 245 Y CB 1.300 39.743 38.460 -0.029 0.000 1.155 245 Y HN 0.222 nan 8.280 nan 0.000 0.478 246 V N 3.302 123.050 119.914 -0.277 0.000 2.581 246 V HA 0.793 4.913 4.120 -0.001 0.000 0.303 246 V C -0.103 175.937 176.094 -0.090 0.000 1.041 246 V CA -0.637 61.511 62.300 -0.253 0.000 0.907 246 V CB 1.849 33.449 31.823 -0.371 0.000 0.994 246 V HN 0.907 nan 8.190 nan 0.000 0.442 247 T N 1.403 115.925 114.554 -0.054 0.000 2.792 247 T HA 0.591 4.941 4.350 -0.001 0.000 0.303 247 T C -1.112 173.574 174.700 -0.022 0.000 1.310 247 T CA -0.784 61.303 62.100 -0.023 0.000 1.007 247 T CB 1.495 70.364 68.868 0.003 0.000 1.335 247 T HN 0.299 nan 8.240 nan 0.000 0.504 248 L N 1.638 122.853 121.223 -0.013 0.000 2.360 248 L HA 0.323 4.662 4.340 -0.001 0.000 0.276 248 L C 1.548 178.406 176.870 -0.019 0.000 1.121 248 L CA -0.620 54.216 54.840 -0.007 0.000 0.845 248 L CB -0.009 42.048 42.059 -0.002 0.000 1.143 248 L HN 1.050 nan 8.230 nan 0.000 0.452 249 c N 2.721 121.305 118.600 -0.028 0.000 2.409 249 c HA -0.088 4.482 4.570 -0.001 0.000 0.284 249 c C 2.192 176.256 174.090 -0.043 0.000 1.354 249 c CA 0.342 56.628 56.329 -0.072 0.000 1.787 249 c CB -0.925 41.534 42.510 -0.085 0.000 1.900 249 c HN 0.851 nan 8.230 nan 0.000 0.520 250 N N 1.344 120.036 118.700 -0.013 0.000 2.412 250 N HA -0.019 4.721 4.740 -0.001 0.000 0.184 250 N C 0.282 175.788 175.510 -0.008 0.000 1.101 250 N CA 0.047 53.093 53.050 -0.007 0.000 0.881 250 N CB -0.466 38.024 38.487 0.004 0.000 0.969 250 N HN 0.676 nan 8.380 nan 0.000 0.459 251 N N 0.892 119.587 118.700 -0.008 0.000 2.332 251 N HA -0.097 4.642 4.740 -0.001 0.000 0.274 251 N C 1.098 176.608 175.510 0.000 0.000 1.351 251 N CA -0.059 52.990 53.050 -0.002 0.000 0.875 251 N CB 0.519 39.008 38.487 0.003 0.000 1.140 251 N HN 0.077 nan 8.380 nan 0.000 0.489 252 S N 3.112 118.813 115.700 0.001 0.000 2.561 252 S HA -0.025 4.445 4.470 -0.001 0.000 0.225 252 S C 1.098 175.702 174.600 0.006 0.000 0.977 252 S CA 0.418 58.620 58.200 0.003 0.000 0.926 252 S CB 0.172 63.373 63.200 0.002 0.000 0.769 252 S HN 0.621 nan 8.310 nan 0.000 0.533 253 K N 0.698 121.102 120.400 0.006 0.000 2.361 253 K HA 0.273 4.592 4.320 -0.001 0.000 0.196 253 K C 0.027 176.635 176.600 0.012 0.000 1.039 253 K CA -0.089 56.199 56.287 0.002 0.000 1.001 253 K CB -0.159 32.337 32.500 -0.006 0.000 0.795 253 K HN 0.399 nan 8.250 nan 0.000 0.495 254 L N 4.531 125.776 121.223 0.036 0.000 2.559 254 L HA 0.012 4.351 4.340 -0.001 0.000 0.274 254 L C -1.764 175.167 176.870 0.101 0.000 1.205 254 L CA -1.165 53.730 54.840 0.091 0.000 0.907 254 L CB -0.382 41.748 42.059 0.119 0.000 1.153 254 L HN 0.011 nan 8.230 nan 0.000 0.490 255 P HA 0.213 nan 4.420 nan 0.000 0.278 255 P C -0.757 176.628 177.300 0.143 0.000 1.266 255 P CA -0.481 62.629 63.100 0.017 0.000 0.807 255 P CB 1.105 32.711 31.700 -0.158 0.000 1.094 256 T N 1.158 115.768 114.554 0.093 0.000 2.797 256 T HA 0.434 4.783 4.350 -0.001 0.000 0.279 256 T C -0.046 174.733 174.700 0.133 0.000 0.991 256 T CA -0.065 62.185 62.100 0.250 0.000 0.979 256 T CB 0.061 69.058 68.868 0.214 0.000 0.943 256 T HN 0.100 nan 8.240 nan 0.000 0.444 257 F N 2.144 122.189 119.950 0.159 0.000 2.459 257 F HA 0.367 4.894 4.527 -0.001 0.000 0.346 257 F C 1.093 176.860 175.800 -0.055 0.000 1.128 257 F CA -0.515 57.466 58.000 -0.031 0.000 1.268 257 F CB 0.612 39.643 39.000 0.052 0.000 1.161 257 F HN 0.505 nan 8.300 nan 0.000 0.583 258 E N 2.732 122.834 120.200 -0.164 0.000 2.343 258 E HA 0.365 4.715 4.350 -0.001 0.000 0.260 258 E C -1.910 174.510 176.600 -0.299 0.000 0.908 258 E CA -0.436 55.930 56.400 -0.057 0.000 0.814 258 E CB 0.582 30.338 29.700 0.094 0.000 1.302 258 E HN 0.369 nan 8.360 nan 0.000 0.408 259 F N 2.512 122.537 119.950 0.126 0.000 2.427 259 F HA 0.439 4.965 4.527 -0.001 0.000 0.346 259 F C 0.467 176.286 175.800 0.031 0.000 1.120 259 F CA -0.516 57.513 58.000 0.049 0.000 1.033 259 F CB 2.029 41.057 39.000 0.047 0.000 1.126 259 F HN 0.233 nan 8.300 nan 0.000 0.462 260 T N -0.843 113.782 114.554 0.119 0.000 2.900 260 T HA 0.819 5.169 4.350 -0.001 0.000 0.295 260 T C -0.338 174.378 174.700 0.027 0.000 1.044 260 T CA -0.707 61.397 62.100 0.006 0.000 0.995 260 T CB 1.844 70.687 68.868 -0.042 0.000 1.072 260 T HN 0.647 nan 8.240 nan 0.000 0.473 261 S N 1.094 116.790 115.700 -0.008 0.000 2.900 261 S HA 0.525 4.995 4.470 -0.001 0.000 0.320 261 S C 0.569 175.161 174.600 -0.014 0.000 1.130 261 S CA -0.903 57.308 58.200 0.018 0.000 0.863 261 S CB 1.317 64.558 63.200 0.068 0.000 1.295 261 S HN 0.739 nan 8.310 nan 0.000 0.596 262 E N 0.168 120.368 120.200 -0.000 0.000 2.299 262 E HA 0.065 4.414 4.350 -0.001 0.000 0.193 262 E C 0.899 177.494 176.600 -0.008 0.000 0.998 262 E CA 0.615 57.010 56.400 -0.008 0.000 0.851 262 E CB -0.198 29.503 29.700 0.000 0.000 0.795 262 E HN 0.635 nan 8.360 nan 0.000 0.492 263 N N -0.528 118.175 118.700 0.005 0.000 2.405 263 N HA 0.098 4.838 4.740 -0.001 0.000 0.175 263 N C 0.250 175.743 175.510 -0.029 0.000 1.051 263 N CA 0.652 53.711 53.050 0.015 0.000 0.899 263 N CB 1.197 39.722 38.487 0.064 0.000 1.000 263 N HN 0.074 nan 8.380 nan 0.000 0.451 264 G N -0.407 108.327 108.800 -0.111 0.000 2.451 264 G HA2 0.413 4.372 3.960 -0.001 0.000 0.292 264 G HA3 0.413 4.372 3.960 -0.001 0.000 0.292 264 G C -1.993 172.582 174.900 -0.542 0.000 1.427 264 G CA -0.949 43.973 45.100 -0.297 0.000 0.792 264 G HN 0.147 nan 8.290 nan 0.000 0.498 265 K N -0.761 119.235 120.400 -0.674 0.000 2.427 265 K HA 0.757 5.077 4.320 -0.001 0.000 0.252 265 K C -1.932 174.254 176.600 -0.690 0.000 0.931 265 K CA -0.968 54.980 56.287 -0.564 0.000 0.793 265 K CB 2.094 34.475 32.500 -0.198 0.000 1.211 265 K HN 0.480 nan 8.250 nan 0.000 0.426 266 Y N 0.825 121.206 120.300 0.135 0.000 2.376 266 Y HA 0.380 4.929 4.550 -0.001 0.000 0.340 266 Y C 0.049 176.206 175.900 0.429 0.000 0.965 266 Y CA -0.798 57.399 58.100 0.161 0.000 1.078 266 Y CB 2.372 40.819 38.460 -0.021 0.000 1.193 266 Y HN 0.787 nan 8.280 nan 0.000 0.452 267 T N 0.538 115.444 114.554 0.587 0.000 2.932 267 T HA 0.764 5.114 4.350 -0.001 0.000 0.289 267 T C -1.494 173.519 174.700 0.520 0.000 1.039 267 T CA -0.828 61.576 62.100 0.506 0.000 1.024 267 T CB 1.756 70.821 68.868 0.327 0.000 1.090 267 T HN 0.471 nan 8.240 nan 0.000 0.496 268 L N 2.837 124.388 121.223 0.547 0.000 2.471 268 L HA 0.418 4.758 4.340 -0.001 0.000 0.263 268 L C -0.317 176.943 176.870 0.650 0.000 0.985 268 L CA -0.398 54.740 54.840 0.497 0.000 0.868 268 L CB 1.388 43.766 42.059 0.531 0.000 1.203 268 L HN 0.850 nan 8.230 nan 0.000 0.429 269 E N 4.237 124.759 120.200 0.537 0.000 2.314 269 E HA 0.421 4.770 4.350 -0.001 0.000 0.262 269 E C -2.325 174.377 176.600 0.171 0.000 1.093 269 E CA -1.947 54.710 56.400 0.429 0.000 0.908 269 E CB 0.010 29.874 29.700 0.274 0.000 1.091 269 E HN 0.248 nan 8.360 nan 0.000 0.425 270 P HA -0.316 nan 4.420 nan 0.000 0.222 270 P C 1.347 178.302 177.300 -0.576 0.000 1.157 270 P CA 2.743 65.389 63.100 -0.756 0.000 0.905 270 P CB -0.011 31.510 31.700 -0.298 0.000 0.792 271 E N -1.845 118.164 120.200 -0.319 0.000 2.267 271 E HA -0.243 4.106 4.350 -0.001 0.000 0.197 271 E C 1.305 177.656 176.600 -0.415 0.000 0.998 271 E CA 1.286 57.470 56.400 -0.361 0.000 0.830 271 E CB -0.898 28.561 29.700 -0.402 0.000 0.751 271 E HN 0.322 nan 8.360 nan 0.000 0.491 272 Y N -0.167 120.062 120.300 -0.120 0.000 2.436 272 Y HA 0.002 4.552 4.550 -0.001 0.000 0.288 272 Y C 1.553 177.483 175.900 0.051 0.000 1.112 272 Y CA 0.868 58.956 58.100 -0.019 0.000 1.220 272 Y CB -0.018 38.466 38.460 0.039 0.000 1.073 272 Y HN 0.274 nan 8.280 nan 0.000 0.552 273 Y N -1.602 118.827 120.300 0.215 0.000 2.524 273 Y HA 0.508 5.058 4.550 -0.001 0.000 0.266 273 Y C -0.462 175.507 175.900 0.115 0.000 1.180 273 Y CA -0.995 57.201 58.100 0.161 0.000 1.244 273 Y CB -0.705 37.863 38.460 0.180 0.000 1.125 273 Y HN -0.185 nan 8.280 nan 0.000 0.524 274 L N 2.077 123.249 121.223 -0.085 0.000 2.309 274 L HA 0.440 4.780 4.340 -0.001 0.000 0.282 274 L C -0.308 176.525 176.870 -0.061 0.000 1.036 274 L CA -0.816 53.977 54.840 -0.078 0.000 0.806 274 L CB 1.591 43.503 42.059 -0.246 0.000 1.220 274 L HN 0.096 nan 8.230 nan 0.000 0.429 275 Q N 2.564 122.354 119.800 -0.017 0.000 2.331 275 Q HA 0.302 4.641 4.340 -0.001 0.000 0.267 275 Q C -0.793 175.182 176.000 -0.042 0.000 1.006 275 Q CA -0.686 55.121 55.803 0.006 0.000 0.818 275 Q CB 1.735 30.525 28.738 0.086 0.000 1.276 275 Q HN 0.432 nan 8.270 nan 0.000 0.450 276 H N 3.151 122.240 119.070 0.031 0.000 2.848 276 H HA 0.060 4.616 4.556 -0.001 0.000 0.341 276 H C 0.060 175.416 175.328 0.047 0.000 1.060 276 H CA 0.329 56.393 56.048 0.027 0.000 1.444 276 H CB 0.973 30.739 29.762 0.007 0.000 1.446 276 H HN 0.375 nan 8.280 nan 0.000 0.583 277 I N 3.746 124.416 120.570 0.167 0.000 3.176 277 I HA 0.018 4.187 4.170 -0.001 0.000 0.339 277 I C 1.369 177.562 176.117 0.126 0.000 1.505 277 I CA -0.065 61.322 61.300 0.145 0.000 0.969 277 I CB 0.075 38.174 38.000 0.165 0.000 1.636 277 I HN 0.541 nan 8.210 nan 0.000 0.523 278 E N 0.885 121.161 120.200 0.127 0.000 2.070 278 E HA -0.260 4.090 4.350 -0.001 0.000 0.197 278 E C 1.253 177.888 176.600 0.058 0.000 1.004 278 E CA 2.193 58.644 56.400 0.084 0.000 0.805 278 E CB 0.133 29.861 29.700 0.047 0.000 0.744 278 E HN 0.564 nan 8.360 nan 0.000 0.451 279 D N -0.996 119.434 120.400 0.050 0.000 2.182 279 D HA -0.137 4.503 4.640 -0.001 0.000 0.201 279 D C 1.898 178.226 176.300 0.048 0.000 0.986 279 D CA 1.157 55.179 54.000 0.037 0.000 0.847 279 D CB 0.021 40.837 40.800 0.027 0.000 0.942 279 D HN 0.072 nan 8.370 nan 0.000 0.467 280 V N -0.317 119.640 119.914 0.072 0.000 2.270 280 V HA 0.097 4.217 4.120 -0.001 0.000 0.245 280 V C 1.277 177.414 176.094 0.071 0.000 1.043 280 V CA 1.574 63.927 62.300 0.089 0.000 1.014 280 V CB -0.366 31.546 31.823 0.148 0.000 0.645 280 V HN 0.342 nan 8.190 nan 0.000 0.447 281 G N -0.754 108.086 108.800 0.068 0.000 2.732 281 G HA2 0.500 4.460 3.960 -0.001 0.000 0.296 281 G HA3 0.500 4.460 3.960 -0.001 0.000 0.296 281 G C -3.342 171.589 174.900 0.050 0.000 1.448 281 G CA -0.880 44.250 45.100 0.051 0.000 0.911 281 G HN -0.019 nan 8.290 nan 0.000 0.528 282 P HA 0.182 nan 4.420 nan 0.000 0.266 282 P C 1.074 178.402 177.300 0.045 0.000 1.195 282 P CA 1.479 64.602 63.100 0.037 0.000 0.768 282 P CB 0.906 32.620 31.700 0.024 0.000 0.838 283 G N 1.312 110.149 108.800 0.061 0.000 2.361 283 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.294 283 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.294 283 G C -0.265 174.673 174.900 0.063 0.000 1.004 283 G CA -0.058 45.086 45.100 0.073 0.000 0.870 283 G HN 0.478 nan 8.290 nan 0.000 0.510 284 L N -0.647 120.621 121.223 0.076 0.000 2.325 284 L HA 0.828 5.168 4.340 -0.001 0.000 0.278 284 L C 0.225 177.114 176.870 0.030 0.000 1.023 284 L CA -0.804 54.062 54.840 0.043 0.000 0.811 284 L CB 1.867 43.954 42.059 0.047 0.000 1.249 284 L HN 0.232 nan 8.230 nan 0.000 0.431 285 c N 3.829 122.415 118.600 -0.023 0.000 2.994 285 c HA 0.766 5.335 4.570 -0.001 0.000 0.304 285 c C -0.068 174.008 174.090 -0.023 0.000 1.273 285 c CA -0.963 55.330 56.329 -0.061 0.000 1.537 285 c CB 1.894 44.310 42.510 -0.158 0.000 2.001 285 c HN 0.870 nan 8.230 nan 0.000 0.471 286 M N 1.640 121.257 119.600 0.029 0.000 2.724 286 M HA 0.564 5.043 4.480 -0.001 0.000 0.310 286 M C -0.210 176.178 176.300 0.146 0.000 1.217 286 M CA -0.483 54.863 55.300 0.078 0.000 0.894 286 M CB 0.908 33.634 32.600 0.210 0.000 1.719 286 M HN 0.422 nan 8.290 nan 0.000 0.479 287 L N 0.713 122.073 121.223 0.229 0.000 2.270 287 L HA 0.011 4.350 4.340 -0.001 0.000 0.210 287 L C 0.624 177.679 176.870 0.307 0.000 1.104 287 L CA 0.627 55.645 54.840 0.296 0.000 0.804 287 L CB -0.825 41.393 42.059 0.265 0.000 0.937 287 L HN 1.136 nan 8.230 nan 0.000 0.450 288 N N 0.762 119.628 118.700 0.276 0.000 2.721 288 N HA -0.237 4.503 4.740 -0.001 0.000 0.249 288 N C -0.623 175.017 175.510 0.216 0.000 1.072 288 N CA 0.565 53.755 53.050 0.233 0.000 0.710 288 N CB -1.260 37.349 38.487 0.203 0.000 0.993 288 N HN 0.356 nan 8.380 nan 0.000 0.547 289 I N 0.377 121.083 120.570 0.225 0.000 2.582 289 I HA 0.440 4.610 4.170 -0.001 0.000 0.292 289 I C -0.187 176.052 176.117 0.203 0.000 1.066 289 I CA -0.875 60.517 61.300 0.155 0.000 1.053 289 I CB 1.741 39.793 38.000 0.087 0.000 1.241 289 I HN -0.084 nan 8.210 nan 0.000 0.421 290 I N 3.595 124.263 120.570 0.164 0.000 2.608 290 I HA 0.396 4.566 4.170 -0.001 0.000 0.295 290 I C 0.356 176.558 176.117 0.142 0.000 1.049 290 I CA -0.405 61.012 61.300 0.195 0.000 1.063 290 I CB 2.044 40.144 38.000 0.166 0.000 1.248 290 I HN 0.603 nan 8.210 nan 0.000 0.424 291 G N 5.979 114.880 108.800 0.169 0.000 2.351 291 G HA2 0.490 4.450 3.960 -0.001 0.000 0.287 291 G HA3 0.490 4.450 3.960 -0.001 0.000 0.287 291 G C -1.200 173.756 174.900 0.093 0.000 1.159 291 G CA -0.087 45.083 45.100 0.116 0.000 0.929 291 G HN 0.377 nan 8.290 nan 0.000 0.435 292 L N 2.470 123.734 121.223 0.068 0.000 2.516 292 L HA 0.450 4.789 4.340 -0.001 0.000 0.267 292 L C -1.510 175.429 176.870 0.115 0.000 0.957 292 L CA -0.757 54.132 54.840 0.081 0.000 0.860 292 L CB 2.250 44.388 42.059 0.131 0.000 1.265 292 L HN 0.378 nan 8.230 nan 0.000 0.403 293 D N 4.316 124.756 120.400 0.066 0.000 2.193 293 D HA 0.447 5.086 4.640 -0.001 0.000 0.244 293 D C -0.709 175.655 176.300 0.107 0.000 1.064 293 D CA 0.219 54.284 54.000 0.108 0.000 0.845 293 D CB 1.498 42.328 40.800 0.050 0.000 1.148 293 D HN 0.196 nan 8.370 nan 0.000 0.464 294 F N 0.906 120.826 119.950 -0.051 0.000 2.572 294 F HA 0.315 4.842 4.527 -0.001 0.000 0.342 294 F C -1.060 174.726 175.800 -0.023 0.000 1.064 294 F CA -2.061 55.915 58.000 -0.040 0.000 1.008 294 F CB 0.173 39.136 39.000 -0.062 0.000 1.303 294 F HN 0.146 nan 8.300 nan 0.000 0.492 295 P HA -0.088 nan 4.420 nan 0.000 0.217 295 P C -0.623 176.736 177.300 0.099 0.000 1.148 295 P CA 1.300 64.463 63.100 0.104 0.000 0.828 295 P CB 0.137 31.889 31.700 0.088 0.000 0.783 296 V N -0.631 119.354 119.914 0.118 0.000 2.588 296 V HA 0.286 4.405 4.120 -0.001 0.000 0.304 296 V C -2.473 173.653 176.094 0.054 0.000 1.042 296 V CA -2.417 59.927 62.300 0.074 0.000 0.877 296 V CB 1.713 33.571 31.823 0.058 0.000 0.996 296 V HN -0.175 nan 8.190 nan 0.000 0.425 297 P HA -0.004 nan 4.420 nan 0.000 0.249 297 P C -0.382 176.889 177.300 -0.048 0.000 1.140 297 P CA 1.010 64.116 63.100 0.010 0.000 0.803 297 P CB -0.094 31.640 31.700 0.057 0.000 0.745 298 T N 3.941 118.387 114.554 -0.181 0.000 2.876 298 T HA 0.570 4.919 4.350 -0.001 0.000 0.289 298 T C -0.587 173.867 174.700 -0.410 0.000 1.014 298 T CA -0.249 61.649 62.100 -0.337 0.000 0.986 298 T CB 0.757 69.117 68.868 -0.845 0.000 1.021 298 T HN -0.048 nan 8.240 nan 0.000 0.458 299 F N 1.719 121.490 119.950 -0.298 0.000 2.482 299 F HA 0.578 5.105 4.527 -0.001 0.000 0.331 299 F C 0.133 175.750 175.800 -0.305 0.000 1.115 299 F CA -1.105 56.755 58.000 -0.235 0.000 0.955 299 F CB 1.222 40.132 39.000 -0.151 0.000 1.136 299 F HN 0.333 nan 8.300 nan 0.000 0.452 300 I N 5.138 125.660 120.570 -0.081 0.000 2.307 300 I HA 0.216 4.385 4.170 -0.001 0.000 0.289 300 I C -0.542 175.501 176.117 -0.123 0.000 1.021 300 I CA -0.422 60.809 61.300 -0.114 0.000 1.224 300 I CB 0.925 38.907 38.000 -0.031 0.000 1.376 300 I HN 0.391 nan 8.210 nan 0.000 0.470 301 L N 7.254 128.324 121.223 -0.256 0.000 2.387 301 L HA 0.295 4.634 4.340 -0.001 0.000 0.267 301 L C 1.135 177.937 176.870 -0.114 0.000 1.197 301 L CA -0.289 54.321 54.840 -0.384 0.000 1.070 301 L CB -0.370 41.095 42.059 -0.990 0.000 1.349 301 L HN 0.678 nan 8.230 nan 0.000 0.422 302 G N 0.465 109.264 108.800 -0.003 0.000 2.489 302 G HA2 0.018 3.977 3.960 -0.001 0.000 0.271 302 G HA3 0.018 3.977 3.960 -0.001 0.000 0.271 302 G C 0.618 175.592 174.900 0.123 0.000 1.427 302 G CA -0.300 44.840 45.100 0.066 0.000 1.057 302 G HN 0.485 nan 8.290 nan 0.000 0.532 303 D N 0.527 120.994 120.400 0.112 0.000 2.157 303 D HA -0.150 4.490 4.640 -0.001 0.000 0.191 303 D C 0.057 176.434 176.300 0.129 0.000 1.004 303 D CA 1.788 55.870 54.000 0.135 0.000 0.854 303 D CB -1.318 39.571 40.800 0.148 0.000 0.936 303 D HN 0.128 nan 8.370 nan 0.000 0.446 304 P HA -0.152 nan 4.420 nan 0.000 0.216 304 P C 1.524 178.909 177.300 0.142 0.000 1.150 304 P CA 0.845 64.041 63.100 0.161 0.000 0.843 304 P CB -0.168 31.642 31.700 0.183 0.000 0.787 305 F N -0.293 119.657 119.950 -0.001 0.000 2.074 305 F HA -0.103 4.424 4.527 -0.001 0.000 0.293 305 F C 2.190 177.983 175.800 -0.010 0.000 1.116 305 F CA 1.579 59.566 58.000 -0.021 0.000 1.212 305 F CB -0.754 38.200 39.000 -0.077 0.000 0.998 305 F HN -0.272 nan 8.300 nan 0.000 0.471 306 M N -0.289 119.398 119.600 0.144 0.000 2.346 306 M HA -0.194 4.286 4.480 -0.001 0.000 0.263 306 M C 2.201 178.449 176.300 -0.086 0.000 1.064 306 M CA 1.418 56.736 55.300 0.031 0.000 1.083 306 M CB -0.513 32.135 32.600 0.081 0.000 1.399 306 M HN 0.100 nan 8.290 nan 0.000 0.435 307 R N 0.598 121.051 120.500 -0.079 0.000 2.148 307 R HA -0.103 4.237 4.340 -0.001 0.000 0.227 307 R C 2.203 178.422 176.300 -0.134 0.000 1.103 307 R CA 1.161 57.211 56.100 -0.083 0.000 0.983 307 R CB 0.060 30.370 30.300 0.015 0.000 0.874 307 R HN 0.272 nan 8.270 nan 0.000 0.451 308 K N -1.139 119.051 120.400 -0.350 0.000 2.202 308 K HA -0.000 4.319 4.320 -0.001 0.000 0.201 308 K C -0.561 175.639 176.600 -0.666 0.000 1.051 308 K CA 0.526 56.403 56.287 -0.684 0.000 0.977 308 K CB 0.433 32.048 32.500 -1.474 0.000 0.792 308 K HN -0.011 nan 8.250 nan 0.000 0.469 309 Y N 0.273 120.329 120.300 -0.406 0.000 2.328 309 Y HA 0.225 4.774 4.550 -0.001 0.000 0.337 309 Y C -0.371 175.475 175.900 -0.090 0.000 0.966 309 Y CA -1.645 56.276 58.100 -0.298 0.000 1.136 309 Y CB 0.826 38.911 38.460 -0.624 0.000 1.170 309 Y HN -0.067 nan 8.280 nan 0.000 0.470 310 F N 4.131 124.157 119.950 0.125 0.000 2.572 310 F HA 0.374 4.901 4.527 -0.000 0.000 0.370 310 F C 0.284 176.097 175.800 0.020 0.000 1.103 310 F CA -0.244 57.848 58.000 0.153 0.000 1.286 310 F CB 0.480 39.635 39.000 0.258 0.000 1.105 310 F HN 0.507 nan 8.300 nan 0.000 0.583 311 T N 3.849 117.952 114.554 -0.752 0.000 2.876 311 T HA 0.706 5.055 4.350 -0.001 0.000 0.289 311 T C -1.042 173.117 174.700 -0.900 0.000 1.014 311 T CA -0.925 60.740 62.100 -0.723 0.000 0.986 311 T CB 1.356 69.993 68.868 -0.386 0.000 1.021 311 T HN 0.470 nan 8.240 nan 0.000 0.458 312 V N 2.964 122.341 119.914 -0.895 0.000 2.448 312 V HA 0.533 4.652 4.120 -0.001 0.000 0.295 312 V C -1.149 174.451 176.094 -0.825 0.000 1.025 312 V CA -0.858 61.063 62.300 -0.631 0.000 0.859 312 V CB 0.862 32.438 31.823 -0.412 0.000 0.988 312 V HN 0.873 nan 8.190 nan 0.000 0.431 313 F N 2.620 122.033 119.950 -0.895 0.000 2.311 313 F HA 0.402 4.928 4.527 -0.001 0.000 0.371 313 F C 0.365 175.625 175.800 -0.901 0.000 1.083 313 F CA -0.897 56.239 58.000 -1.440 0.000 1.113 313 F CB 0.929 38.154 39.000 -2.959 0.000 1.349 313 F HN 0.408 nan 8.300 nan 0.000 0.470 314 D N 2.560 122.924 120.400 -0.060 0.000 2.313 314 D HA 0.081 4.721 4.640 -0.001 0.000 0.239 314 D C 0.362 176.903 176.300 0.402 0.000 1.142 314 D CA 0.060 54.176 54.000 0.193 0.000 0.847 314 D CB 0.713 41.646 40.800 0.222 0.000 1.082 314 D HN 0.476 nan 8.370 nan 0.000 0.480 315 Y N 1.846 122.305 120.300 0.265 0.000 2.231 315 Y HA -0.096 4.454 4.550 -0.001 0.000 0.294 315 Y C 2.077 177.997 175.900 0.034 0.000 1.120 315 Y CA 0.490 58.592 58.100 0.005 0.000 1.141 315 Y CB 0.306 38.619 38.460 -0.246 0.000 1.022 315 Y HN 0.378 nan 8.280 nan 0.000 0.523 316 D N -0.067 120.493 120.400 0.267 0.000 2.149 316 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 316 D C 0.933 177.434 176.300 0.335 0.000 0.990 316 D CA 1.280 55.424 54.000 0.240 0.000 0.839 316 D CB -0.293 40.608 40.800 0.169 0.000 0.948 316 D HN 0.362 nan 8.370 nan 0.000 0.460 317 N N 0.047 118.926 118.700 0.299 0.000 2.230 317 N HA -0.032 4.707 4.740 -0.001 0.000 0.202 317 N C -0.440 175.309 175.510 0.398 0.000 1.119 317 N CA -0.053 53.168 53.050 0.286 0.000 0.851 317 N CB -0.044 38.505 38.487 0.104 0.000 0.990 317 N HN 0.358 nan 8.380 nan 0.000 0.497 318 H N 0.022 119.256 119.070 0.274 0.000 2.604 318 H HA -0.151 4.404 4.556 -0.001 0.000 0.321 318 H C -0.186 175.242 175.328 0.167 0.000 1.132 318 H CA 0.873 57.061 56.048 0.234 0.000 1.129 318 H CB -1.655 28.128 29.762 0.034 0.000 1.526 318 H HN 0.386 nan 8.280 nan 0.000 0.415 319 S N -1.627 114.296 115.700 0.371 0.000 2.656 319 S HA 0.722 5.192 4.470 -0.001 0.000 0.273 319 S C -0.478 174.309 174.600 0.311 0.000 1.168 319 S CA -0.837 57.542 58.200 0.297 0.000 0.817 319 S CB 3.223 66.577 63.200 0.256 0.000 1.146 319 S HN 0.077 nan 8.310 nan 0.000 0.475 320 V N 0.800 120.783 119.914 0.116 0.000 2.487 320 V HA 0.778 4.897 4.120 -0.001 0.000 0.298 320 V C 0.623 176.492 176.094 -0.375 0.000 1.028 320 V CA -0.154 62.018 62.300 -0.214 0.000 0.860 320 V CB 1.436 33.070 31.823 -0.316 0.000 0.991 320 V HN 1.224 nan 8.190 nan 0.000 0.427 321 G N 4.516 112.922 108.800 -0.657 0.000 2.348 321 G HA2 0.760 4.720 3.960 -0.001 0.000 0.312 321 G HA3 0.760 4.720 3.960 -0.001 0.000 0.312 321 G C -0.909 173.551 174.900 -0.733 0.000 1.126 321 G CA -0.425 44.056 45.100 -1.032 0.000 0.865 321 G HN 0.603 nan 8.290 nan 0.000 0.474 322 I N 1.057 121.272 120.570 -0.591 0.000 2.545 322 I HA 0.704 4.874 4.170 -0.001 0.000 0.292 322 I C 0.052 176.029 176.117 -0.232 0.000 1.040 322 I CA -0.775 60.242 61.300 -0.471 0.000 1.068 322 I CB 2.332 39.886 38.000 -0.744 0.000 1.251 322 I HN 0.662 nan 8.210 nan 0.000 0.424 323 A N 4.778 127.566 122.820 -0.053 0.000 2.604 323 A HA 0.658 4.978 4.320 -0.001 0.000 0.295 323 A C -1.531 176.295 177.584 0.402 0.000 1.067 323 A CA -0.606 51.535 52.037 0.174 0.000 0.683 323 A CB 1.422 20.482 19.000 0.099 0.000 1.281 323 A HN 0.569 nan 8.150 nan 0.000 0.407 324 L N 1.718 123.193 121.223 0.421 0.000 2.513 324 L HA 0.485 4.825 4.340 -0.001 0.000 0.272 324 L C 0.872 177.928 176.870 0.310 0.000 1.187 324 L CA 0.940 55.968 54.840 0.315 0.000 0.895 324 L CB 0.525 42.712 42.059 0.214 0.000 1.147 324 L HN 1.036 nan 8.230 nan 0.000 0.483 325 A N 5.352 128.332 122.820 0.266 0.000 2.371 325 A HA 0.320 4.640 4.320 -0.001 0.000 0.257 325 A C 0.123 177.887 177.584 0.299 0.000 1.089 325 A CA -0.629 51.645 52.037 0.395 0.000 0.794 325 A CB 0.162 19.406 19.000 0.407 0.000 1.029 325 A HN 0.616 nan 8.150 nan 0.000 0.488 326 K N 1.421 122.003 120.400 0.304 0.000 2.448 326 K HA 0.018 4.337 4.320 -0.001 0.000 0.278 326 K C 0.914 177.645 176.600 0.218 0.000 1.009 326 K CA 0.224 56.608 56.287 0.163 0.000 0.995 326 K CB 0.707 33.217 32.500 0.017 0.000 0.917 326 K HN 0.708 nan 8.250 nan 0.000 0.481 327 K N 1.247 121.741 120.400 0.157 0.000 2.360 327 K HA -0.133 4.186 4.320 -0.001 0.000 0.201 327 K C 0.623 177.370 176.600 0.245 0.000 1.046 327 K CA 0.856 57.254 56.287 0.185 0.000 0.940 327 K CB 0.073 32.648 32.500 0.125 0.000 0.748 327 K HN 0.453 nan 8.250 nan 0.000 0.465 328 N N -0.472 118.324 118.700 0.160 0.000 2.846 328 N HA 0.107 4.847 4.740 -0.001 0.000 0.248 328 N C -1.010 174.511 175.510 0.020 0.000 1.097 328 N CA -0.319 52.814 53.050 0.137 0.000 1.013 328 N CB 0.891 39.501 38.487 0.205 0.000 1.686 328 N HN -0.153 nan 8.380 nan 0.000 0.520 329 L N 0.000 121.202 121.223 -0.035 0.000 2.949 329 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 329 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 329 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502