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 3h3n_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEKNYVMAID QGTTSSRAII FDRNGKKIGS SQKEFPQYFP KSGWVEHNAN DATA SEQUENCE EIWNSVQSVI AGAFIESGIR PEAIAGIGIT NQRETTVVWD KTTGQPIANA DATA SEQUENCE IVWQSRQSSP IADQLKVDGH TEMIHEKTGL VIDAYFSATK VRWLLDNIEG DATA SEQUENCE AQEKADNGEL LFGTIDSWLV WKLTDGQVHV TDYSNASRTM LYNIHKLEWD DATA SEQUENCE QEILDLLNIP SSMLPEVKSN SEVYGHTRSY RFYGSEVPIA GMAGDQQAAL DATA SEQUENCE FGQMAFEKGM IKNTYGTGAF IVMNTGEEPQ LSDNDLLTTI GYGINGKVYY DATA SEQUENCE ALEGSIFVAG SAIQWLRDGL RMIETSPQSE ELAAKAKGDN EVYVVPAFTG DATA SEQUENCE LGAPYWDSEA RGAVFGLTRG TTKEDFVRAT LQAVAYQSKD VIDTMKKDSG DATA SEQUENCE IDIPLLKVDG GAAKNDLLMQ FQADILDIDV QRAANLETTA LGAAYLAGLA DATA SEQUENCE VGFWKDLDEL KSMAEEGQMF TPEMPAEERD NLYEGWKQAV AATQTFKFKA DATA SEQUENCE K 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.045 0.000 1.274 2 A CA 0.000 52.061 52.037 0.039 0.000 0.836 2 A CB 0.000 19.029 19.000 0.048 0.000 0.831 3 E N 1.612 121.841 120.200 0.048 0.000 2.290 3 E HA 0.271 4.616 4.350 -0.008 0.000 0.277 3 E C -0.609 176.030 176.600 0.066 0.000 1.035 3 E CA -0.299 56.129 56.400 0.046 0.000 0.873 3 E CB 0.636 30.358 29.700 0.037 0.000 1.029 3 E HN 0.302 nan 8.360 nan 0.000 0.419 4 K N 3.284 123.720 120.400 0.060 0.000 2.267 4 K HA 0.231 4.546 4.320 -0.008 0.000 0.282 4 K C -0.183 176.462 176.600 0.074 0.000 1.078 4 K CA -0.286 56.045 56.287 0.074 0.000 0.903 4 K CB 0.646 33.180 32.500 0.057 0.000 1.111 4 K HN 0.398 nan 8.250 nan 0.000 0.475 5 N N 2.206 120.902 118.700 -0.007 0.000 2.197 5 N HA 0.095 4.830 4.740 -0.008 0.000 0.228 5 N C -0.908 174.291 175.510 -0.518 0.000 1.212 5 N CA 0.034 52.954 53.050 -0.216 0.000 0.883 5 N CB 0.589 38.794 38.487 -0.470 0.000 1.107 5 N HN 0.424 nan 8.380 nan 0.000 0.519 6 Y N -0.940 119.391 120.300 0.052 0.000 2.615 6 Y HA 0.549 5.094 4.550 -0.008 0.000 0.341 6 Y C -0.224 175.403 175.900 -0.455 0.000 1.089 6 Y CA -0.928 57.119 58.100 -0.087 0.000 1.049 6 Y CB 1.599 40.088 38.460 0.048 0.000 1.296 6 Y HN -0.395 nan 8.280 nan 0.000 0.470 7 V N 2.771 122.580 119.914 -0.174 0.000 2.789 7 V HA 0.497 4.613 4.120 -0.008 0.000 0.311 7 V C -0.760 175.390 176.094 0.093 0.000 1.073 7 V CA -0.906 61.276 62.300 -0.196 0.000 0.921 7 V CB 2.155 33.784 31.823 -0.323 0.000 1.009 7 V HN 0.808 nan 8.190 nan 0.000 0.426 8 M N 3.648 123.295 119.600 0.077 0.000 2.436 8 M HA 0.857 5.332 4.480 -0.008 0.000 0.331 8 M C -0.645 175.735 176.300 0.135 0.000 1.135 8 M CA -0.506 54.846 55.300 0.087 0.000 0.987 8 M CB 1.768 34.410 32.600 0.070 0.000 1.687 8 M HN 0.788 nan 8.290 nan 0.000 0.445 9 A N 5.657 128.569 122.820 0.154 0.000 2.355 9 A HA 0.788 5.104 4.320 -0.008 0.000 0.317 9 A C -1.247 176.400 177.584 0.106 0.000 1.094 9 A CA -0.717 51.424 52.037 0.172 0.000 0.764 9 A CB 0.883 20.065 19.000 0.303 0.000 1.230 9 A HN 0.896 nan 8.150 nan 0.000 0.448 10 I N 1.891 122.524 120.570 0.105 0.000 2.406 10 I HA 0.306 4.471 4.170 -0.008 0.000 0.290 10 I C -1.023 175.153 176.117 0.100 0.000 0.999 10 I CA -0.389 60.968 61.300 0.095 0.000 1.124 10 I CB 2.029 40.098 38.000 0.115 0.000 1.289 10 I HN 0.634 nan 8.210 nan 0.000 0.441 11 D N 6.217 126.676 120.400 0.099 0.000 2.462 11 D HA 0.103 4.738 4.640 -0.008 0.000 0.245 11 D C -0.616 175.763 176.300 0.131 0.000 1.122 11 D CA -0.383 53.683 54.000 0.111 0.000 0.864 11 D CB 1.148 42.014 40.800 0.109 0.000 1.098 11 D HN 0.229 nan 8.370 nan 0.000 0.541 12 Q N 3.189 123.075 119.800 0.145 0.000 2.441 12 Q HA 0.441 4.777 4.340 -0.008 0.000 0.234 12 Q C -0.025 176.118 176.000 0.238 0.000 1.078 12 Q CA -0.500 55.408 55.803 0.175 0.000 0.907 12 Q CB 0.890 29.719 28.738 0.151 0.000 1.269 12 Q HN 0.654 nan 8.270 nan 0.000 0.502 13 G N 1.810 110.785 108.800 0.291 0.000 2.525 13 G HA2 0.215 4.170 3.960 -0.008 0.000 0.287 13 G HA3 0.215 4.170 3.960 -0.008 0.000 0.287 13 G C 0.680 175.862 174.900 0.470 0.000 1.350 13 G CA -0.124 45.176 45.100 0.332 0.000 1.039 13 G HN 0.553 nan 8.290 nan 0.000 0.513 14 T N -0.428 114.407 114.554 0.467 0.000 2.821 14 T HA -0.085 4.260 4.350 -0.008 0.000 0.267 14 T C 2.343 177.181 174.700 0.229 0.000 1.046 14 T CA 2.069 64.493 62.100 0.539 0.000 1.139 14 T CB -0.222 69.007 68.868 0.601 0.000 0.871 14 T HN 0.694 nan 8.240 nan 0.000 0.454 15 T N -1.220 113.343 114.554 0.016 0.000 3.003 15 T HA 0.381 4.726 4.350 -0.008 0.000 0.261 15 T C 0.539 174.934 174.700 -0.509 0.000 1.003 15 T CA 0.027 61.900 62.100 -0.378 0.000 0.917 15 T CB 0.237 69.027 68.868 -0.129 0.000 1.084 15 T HN 0.396 nan 8.240 nan 0.000 0.522 16 S N -0.179 115.484 115.700 -0.062 0.000 2.588 16 S HA 0.745 5.210 4.470 -0.008 0.000 0.269 16 S C -1.243 173.565 174.600 0.347 0.000 1.157 16 S CA -0.757 57.528 58.200 0.141 0.000 0.824 16 S CB 1.842 65.081 63.200 0.066 0.000 1.126 16 S HN 0.136 nan 8.310 nan 0.000 0.464 17 S N 0.255 116.131 115.700 0.293 0.000 2.607 17 S HA 0.862 5.327 4.470 -0.008 0.000 0.303 17 S C -0.665 174.004 174.600 0.115 0.000 1.086 17 S CA -0.880 57.438 58.200 0.197 0.000 0.995 17 S CB 1.579 64.862 63.200 0.138 0.000 1.084 17 S HN 0.822 nan 8.310 nan 0.000 0.507 18 R N 0.307 120.858 120.500 0.085 0.000 2.643 18 R HA 0.703 5.038 4.340 -0.008 0.000 0.269 18 R C -2.053 174.258 176.300 0.018 0.000 1.037 18 R CA -0.562 55.563 56.100 0.042 0.000 0.894 18 R CB 1.461 31.791 30.300 0.050 0.000 1.238 18 R HN 0.754 nan 8.270 nan 0.000 0.459 19 A N 4.682 127.481 122.820 -0.035 0.000 2.393 19 A HA 0.743 5.058 4.320 -0.008 0.000 0.306 19 A C -1.124 176.372 177.584 -0.146 0.000 1.050 19 A CA -0.719 51.275 52.037 -0.072 0.000 0.724 19 A CB 1.094 20.028 19.000 -0.109 0.000 1.248 19 A HN 0.604 nan 8.150 nan 0.000 0.424 20 I N 2.185 122.647 120.570 -0.180 0.000 2.619 20 I HA 0.422 4.587 4.170 -0.008 0.000 0.292 20 I C -0.973 174.878 176.117 -0.444 0.000 1.100 20 I CA -0.430 60.652 61.300 -0.364 0.000 1.043 20 I CB 2.247 39.963 38.000 -0.472 0.000 1.239 20 I HN 0.516 nan 8.210 nan 0.000 0.420 21 I N 5.073 125.342 120.570 -0.501 0.000 2.378 21 I HA 0.418 4.583 4.170 -0.008 0.000 0.291 21 I C -0.987 174.924 176.117 -0.343 0.000 0.992 21 I CA -0.372 60.730 61.300 -0.330 0.000 1.154 21 I CB 1.243 39.058 38.000 -0.308 0.000 1.315 21 I HN 0.292 nan 8.210 nan 0.000 0.448 22 F N 3.492 123.537 119.950 0.159 0.000 2.538 22 F HA 0.377 4.899 4.527 -0.008 0.000 0.325 22 F C 0.285 176.350 175.800 0.443 0.000 1.066 22 F CA -0.755 57.415 58.000 0.284 0.000 0.946 22 F CB 1.262 40.466 39.000 0.341 0.000 1.199 22 F HN 0.457 nan 8.300 nan 0.000 0.473 23 D N -0.014 120.795 120.400 0.681 0.000 2.487 23 D HA 0.286 4.921 4.640 -0.008 0.000 0.262 23 D C 1.099 177.751 176.300 0.586 0.000 1.130 23 D CA -0.700 53.639 54.000 0.565 0.000 1.038 23 D CB 0.558 41.612 40.800 0.424 0.000 1.142 23 D HN 0.342 nan 8.370 nan 0.000 0.575 24 R N -0.509 120.170 120.500 0.298 0.000 2.139 24 R HA -0.084 4.251 4.340 -0.008 0.000 0.243 24 R C 0.931 177.434 176.300 0.339 0.000 1.145 24 R CA 1.447 57.545 56.100 -0.003 0.000 0.976 24 R CB -0.444 29.703 30.300 -0.256 0.000 0.866 24 R HN 0.419 nan 8.270 nan 0.000 0.449 25 N N -0.753 118.134 118.700 0.313 0.000 2.398 25 N HA 0.074 4.809 4.740 -0.008 0.000 0.188 25 N C 0.549 176.254 175.510 0.325 0.000 1.122 25 N CA 1.032 54.247 53.050 0.275 0.000 0.866 25 N CB 0.856 39.451 38.487 0.180 0.000 0.970 25 N HN 0.443 nan 8.380 nan 0.000 0.462 26 G N 1.144 110.246 108.800 0.503 0.000 2.143 26 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.249 26 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.249 26 G C 0.110 175.273 174.900 0.438 0.000 0.981 26 G CA 0.124 45.484 45.100 0.435 0.000 0.665 26 G HN 0.395 nan 8.290 nan 0.000 0.528 27 K N 0.720 121.379 120.400 0.432 0.000 2.174 27 K HA 0.452 4.767 4.320 -0.008 0.000 0.275 27 K C 0.479 177.310 176.600 0.384 0.000 1.015 27 K CA -0.708 55.792 56.287 0.355 0.000 0.933 27 K CB 0.401 33.044 32.500 0.238 0.000 1.025 27 K HN 0.147 nan 8.250 nan 0.000 0.463 28 K N 4.334 124.881 120.400 0.245 0.000 2.383 28 K HA 0.093 4.408 4.320 -0.008 0.000 0.286 28 K C 0.565 177.157 176.600 -0.013 0.000 1.051 28 K CA -0.279 55.998 56.287 -0.017 0.000 0.974 28 K CB 0.563 33.025 32.500 -0.063 0.000 0.968 28 K HN 0.479 nan 8.250 nan 0.000 0.475 29 I N 1.187 121.713 120.570 -0.073 0.000 3.708 29 I HA 0.129 4.294 4.170 -0.008 0.000 0.302 29 I C 0.936 176.975 176.117 -0.130 0.000 1.255 29 I CA 0.343 61.608 61.300 -0.058 0.000 1.362 29 I CB 0.095 38.060 38.000 -0.058 0.000 1.100 29 I HN 0.681 nan 8.210 nan 0.000 0.434 30 G N -0.089 108.592 108.800 -0.197 0.000 2.702 30 G HA2 0.485 4.441 3.960 -0.008 0.000 0.296 30 G HA3 0.485 4.441 3.960 -0.008 0.000 0.296 30 G C -1.519 173.239 174.900 -0.235 0.000 1.463 30 G CA -0.212 44.770 45.100 -0.198 0.000 0.890 30 G HN -0.037 nan 8.290 nan 0.000 0.534 31 S N -0.526 115.066 115.700 -0.181 0.000 2.556 31 S HA 0.876 5.341 4.470 -0.008 0.000 0.271 31 S C -1.062 173.463 174.600 -0.125 0.000 1.135 31 S CA -0.092 58.008 58.200 -0.166 0.000 0.858 31 S CB 2.042 65.163 63.200 -0.132 0.000 1.114 31 S HN 1.636 nan 8.310 nan 0.000 0.468 32 S N 1.607 117.242 115.700 -0.109 0.000 2.535 32 S HA 0.601 5.067 4.470 -0.008 0.000 0.272 32 S C -1.896 172.676 174.600 -0.047 0.000 1.149 32 S CA -0.464 57.688 58.200 -0.080 0.000 0.888 32 S CB 1.716 64.855 63.200 -0.103 0.000 1.110 32 S HN 0.854 nan 8.310 nan 0.000 0.463 33 Q N 2.424 122.210 119.800 -0.022 0.000 2.379 33 Q HA 0.627 4.963 4.340 -0.008 0.000 0.278 33 Q C -1.935 174.075 176.000 0.018 0.000 1.068 33 Q CA -0.711 55.097 55.803 0.008 0.000 0.816 33 Q CB 1.770 30.519 28.738 0.018 0.000 1.387 33 Q HN 0.674 nan 8.270 nan 0.000 0.413 34 K N 2.346 122.775 120.400 0.047 0.000 2.550 34 K HA 0.301 4.616 4.320 -0.008 0.000 0.252 34 K C -1.309 175.351 176.600 0.100 0.000 0.943 34 K CA -0.402 55.918 56.287 0.055 0.000 0.806 34 K CB 1.881 34.409 32.500 0.046 0.000 1.289 34 K HN 0.679 nan 8.250 nan 0.000 0.435 35 E N 2.488 122.717 120.200 0.049 0.000 2.345 35 E HA 0.311 4.656 4.350 -0.008 0.000 0.259 35 E C -0.660 175.977 176.600 0.062 0.000 1.117 35 E CA -0.439 55.951 56.400 -0.017 0.000 0.913 35 E CB 0.657 30.308 29.700 -0.083 0.000 1.057 35 E HN 0.372 nan 8.360 nan 0.000 0.432 36 F N -1.785 118.126 119.950 -0.064 0.000 2.626 36 F HA 0.568 5.091 4.527 -0.007 0.000 0.311 36 F C -2.845 172.863 175.800 -0.154 0.000 1.088 36 F CA -3.333 54.614 58.000 -0.088 0.000 0.949 36 F CB 0.074 39.022 39.000 -0.087 0.000 1.322 36 F HN 0.140 nan 8.300 nan 0.000 0.461 37 P HA 0.092 nan 4.420 nan 0.000 0.264 37 P C -1.150 175.852 177.300 -0.497 0.000 1.183 37 P CA 0.134 63.051 63.100 -0.306 0.000 0.763 37 P CB 0.481 32.000 31.700 -0.301 0.000 0.807 38 Q N 2.425 121.865 119.800 -0.600 0.000 2.322 38 Q HA 0.364 4.699 4.340 -0.008 0.000 0.265 38 Q C -0.931 174.525 176.000 -0.906 0.000 0.985 38 Q CA -0.410 55.059 55.803 -0.557 0.000 0.849 38 Q CB 1.377 29.922 28.738 -0.321 0.000 1.274 38 Q HN 0.443 nan 8.270 nan 0.000 0.449 39 Y N 1.473 121.471 120.300 -0.503 0.000 2.352 39 Y HA 0.447 4.993 4.550 -0.007 0.000 0.339 39 Y C -0.299 175.189 175.900 -0.686 0.000 0.992 39 Y CA -0.907 56.934 58.100 -0.432 0.000 1.100 39 Y CB 1.074 39.453 38.460 -0.133 0.000 1.192 39 Y HN 0.401 nan 8.280 nan 0.000 0.458 40 F N 4.041 124.100 119.950 0.182 0.000 2.550 40 F HA 0.352 4.874 4.527 -0.008 0.000 0.348 40 F C -1.571 174.267 175.800 0.063 0.000 1.219 40 F CA -2.029 56.034 58.000 0.105 0.000 1.203 40 F CB 0.647 39.674 39.000 0.045 0.000 1.436 40 F HN 0.397 nan 8.300 nan 0.000 0.541 41 P HA -0.115 nan 4.420 nan 0.000 0.215 41 P C -0.069 177.114 177.300 -0.195 0.000 1.153 41 P CA 1.306 64.408 63.100 0.003 0.000 0.853 41 P CB 0.748 32.465 31.700 0.029 0.000 0.788 42 K N -0.990 119.197 120.400 -0.356 0.000 2.482 42 K HA 0.363 4.678 4.320 -0.008 0.000 0.257 42 K C -0.468 175.994 176.600 -0.230 0.000 0.969 42 K CA -0.765 55.198 56.287 -0.540 0.000 0.842 42 K CB 2.158 33.861 32.500 -1.329 0.000 1.359 42 K HN -0.249 nan 8.250 nan 0.000 0.441 43 S N 0.124 115.744 115.700 -0.134 0.000 2.546 43 S HA 0.252 4.717 4.470 -0.008 0.000 0.290 43 S C 1.038 175.710 174.600 0.120 0.000 1.262 43 S CA 1.619 59.817 58.200 -0.005 0.000 1.083 43 S CB -0.543 62.650 63.200 -0.012 0.000 0.859 43 S HN 0.845 nan 8.310 nan 0.000 0.495 44 G N 4.431 113.330 108.800 0.166 0.000 2.234 44 G HA2 -0.218 3.737 3.960 -0.008 0.000 0.235 44 G HA3 -0.218 3.737 3.960 -0.008 0.000 0.235 44 G C -0.231 174.863 174.900 0.325 0.000 0.997 44 G CA -0.049 45.183 45.100 0.220 0.000 0.623 44 G HN 0.616 nan 8.290 nan 0.000 0.514 45 W N 0.517 121.821 121.300 0.007 0.000 2.376 45 W HA 0.683 5.338 4.660 -0.009 0.000 0.322 45 W C 0.073 176.599 176.519 0.012 0.000 1.160 45 W CA -0.958 56.360 57.345 -0.045 0.000 1.218 45 W CB 1.483 30.907 29.460 -0.061 0.000 1.205 45 W HN 0.227 nan 8.180 nan 0.000 0.559 46 V N 3.219 123.181 119.914 0.080 0.000 2.612 46 V HA 0.403 4.518 4.120 -0.008 0.000 0.301 46 V C -0.434 175.540 176.094 -0.199 0.000 1.059 46 V CA -1.226 61.027 62.300 -0.079 0.000 0.886 46 V CB 1.527 33.281 31.823 -0.116 0.000 1.007 46 V HN 0.510 nan 8.190 nan 0.000 0.426 47 E N 2.449 122.543 120.200 -0.178 0.000 2.369 47 E HA 0.653 4.998 4.350 -0.008 0.000 0.270 47 E C -1.452 175.221 176.600 0.121 0.000 0.909 47 E CA -0.971 55.379 56.400 -0.084 0.000 0.775 47 E CB 3.031 32.743 29.700 0.021 0.000 1.270 47 E HN 0.793 nan 8.360 nan 0.000 0.445 48 H N 0.333 119.488 119.070 0.141 0.000 2.690 48 H HA 0.256 4.807 4.556 -0.008 0.000 0.368 48 H C -0.696 174.753 175.328 0.202 0.000 1.150 48 H CA -1.102 55.095 56.048 0.248 0.000 1.174 48 H CB 1.848 31.745 29.762 0.224 0.000 1.684 48 H HN 0.272 nan 8.280 nan 0.000 0.538 49 N N 1.675 120.623 118.700 0.414 0.000 2.408 49 N HA 0.068 4.803 4.740 -0.008 0.000 0.257 49 N C 0.603 176.180 175.510 0.111 0.000 1.064 49 N CA 0.004 53.175 53.050 0.202 0.000 0.952 49 N CB 1.494 40.121 38.487 0.232 0.000 1.093 49 N HN 0.789 nan 8.380 nan 0.000 0.490 50 A N 4.528 127.329 122.820 -0.032 0.000 2.019 50 A HA -0.164 4.151 4.320 -0.008 0.000 0.219 50 A C 1.767 179.470 177.584 0.197 0.000 1.164 50 A CA 1.097 53.038 52.037 -0.159 0.000 0.644 50 A CB -0.197 18.319 19.000 -0.807 0.000 0.805 50 A HN 0.754 nan 8.150 nan 0.000 0.449 51 N N -0.013 118.825 118.700 0.229 0.000 2.216 51 N HA -0.098 4.637 4.740 -0.008 0.000 0.183 51 N C 1.549 177.235 175.510 0.294 0.000 1.017 51 N CA 1.356 54.632 53.050 0.377 0.000 0.861 51 N CB -0.319 38.336 38.487 0.279 0.000 0.986 51 N HN 0.669 nan 8.380 nan 0.000 0.428 52 E N 0.594 120.905 120.200 0.185 0.000 2.150 52 E HA -0.025 4.321 4.350 -0.008 0.000 0.193 52 E C 1.909 178.508 176.600 -0.002 0.000 0.985 52 E CA 0.417 56.892 56.400 0.124 0.000 0.814 52 E CB 0.044 29.849 29.700 0.175 0.000 0.752 52 E HN 0.350 nan 8.360 nan 0.000 0.466 53 I N 0.822 121.341 120.570 -0.086 0.000 2.202 53 I HA -0.244 3.921 4.170 -0.008 0.000 0.242 53 I C 2.421 178.553 176.117 0.024 0.000 1.091 53 I CA 1.018 62.123 61.300 -0.325 0.000 1.368 53 I CB -0.328 37.504 38.000 -0.280 0.000 1.058 53 I HN 0.386 nan 8.210 nan 0.000 0.410 54 W N 2.406 123.747 121.300 0.069 0.000 2.358 54 W HA -0.247 4.408 4.660 -0.007 0.000 0.303 54 W C 2.074 178.601 176.519 0.014 0.000 1.208 54 W CA 1.309 58.682 57.345 0.046 0.000 1.274 54 W CB -0.258 29.238 29.460 0.060 0.000 1.138 54 W HN 0.190 nan 8.180 nan 0.000 0.515 55 N N 0.756 119.373 118.700 -0.138 0.000 2.166 55 N HA -0.188 4.547 4.740 -0.008 0.000 0.186 55 N C 2.035 177.421 175.510 -0.208 0.000 1.019 55 N CA 2.229 55.121 53.050 -0.264 0.000 0.856 55 N CB -0.898 37.550 38.487 -0.064 0.000 0.993 55 N HN 0.260 nan 8.380 nan 0.000 0.426 56 S N -0.091 115.540 115.700 -0.115 0.000 2.383 56 S HA -0.044 4.421 4.470 -0.008 0.000 0.227 56 S C 2.123 176.670 174.600 -0.089 0.000 1.026 56 S CA 0.884 59.051 58.200 -0.054 0.000 0.981 56 S CB -0.645 62.566 63.200 0.020 0.000 0.818 56 S HN 0.026 nan 8.310 nan 0.000 0.472 57 V N 2.212 122.043 119.914 -0.139 0.000 2.358 57 V HA -0.158 3.957 4.120 -0.008 0.000 0.246 57 V C 2.917 178.877 176.094 -0.223 0.000 1.047 57 V CA 2.006 64.235 62.300 -0.118 0.000 1.035 57 V CB -0.942 30.873 31.823 -0.014 0.000 0.658 57 V HN 0.550 nan 8.190 nan 0.000 0.452 58 Q N -0.240 119.265 119.800 -0.492 0.000 2.135 58 Q HA -0.182 4.153 4.340 -0.008 0.000 0.204 58 Q C 2.497 178.436 176.000 -0.101 0.000 0.981 58 Q CA 1.932 57.499 55.803 -0.394 0.000 0.856 58 Q CB -0.273 28.097 28.738 -0.614 0.000 0.902 58 Q HN 0.597 nan 8.270 nan 0.000 0.425 59 S N 0.667 116.290 115.700 -0.129 0.000 2.356 59 S HA -0.135 4.330 4.470 -0.008 0.000 0.223 59 S C 2.238 176.789 174.600 -0.081 0.000 1.032 59 S CA 1.564 59.719 58.200 -0.074 0.000 1.005 59 S CB -0.352 62.814 63.200 -0.057 0.000 0.867 59 S HN 0.462 nan 8.310 nan 0.000 0.449 60 V N 0.146 120.015 119.914 -0.074 0.000 2.667 60 V HA 0.033 4.148 4.120 -0.008 0.000 0.252 60 V C 1.841 177.856 176.094 -0.132 0.000 1.065 60 V CA 1.071 63.321 62.300 -0.083 0.000 1.083 60 V CB -0.943 30.853 31.823 -0.045 0.000 0.692 60 V HN 0.405 nan 8.190 nan 0.000 0.468 61 I N 1.352 121.856 120.570 -0.110 0.000 2.179 61 I HA -0.176 3.989 4.170 -0.008 0.000 0.242 61 I C 2.971 178.917 176.117 -0.285 0.000 1.088 61 I CA 1.771 62.977 61.300 -0.156 0.000 1.357 61 I CB -0.627 37.396 38.000 0.038 0.000 1.051 61 I HN 0.382 nan 8.210 nan 0.000 0.409 62 A N 0.831 123.447 122.820 -0.339 0.000 1.902 62 A HA -0.140 4.176 4.320 -0.008 0.000 0.217 62 A C 2.425 179.848 177.584 -0.267 0.000 1.181 62 A CA 1.924 53.642 52.037 -0.532 0.000 0.623 62 A CB -1.453 17.233 19.000 -0.524 0.000 0.818 62 A HN 0.473 nan 8.150 nan 0.000 0.443 63 G N -0.621 108.060 108.800 -0.198 0.000 2.422 63 G HA2 0.014 3.969 3.960 -0.008 0.000 0.218 63 G HA3 0.014 3.969 3.960 -0.008 0.000 0.218 63 G C 1.702 176.500 174.900 -0.169 0.000 1.146 63 G CA 1.412 46.423 45.100 -0.150 0.000 0.769 63 G HN 0.794 nan 8.290 nan 0.000 0.547 64 A N 0.327 123.001 122.820 -0.242 0.000 1.898 64 A HA 0.173 4.488 4.320 -0.008 0.000 0.216 64 A C 2.131 179.524 177.584 -0.317 0.000 1.181 64 A CA 1.216 53.068 52.037 -0.308 0.000 0.620 64 A CB -0.477 18.276 19.000 -0.413 0.000 0.819 64 A HN 0.254 nan 8.150 nan 0.000 0.442 65 F N 0.088 119.892 119.950 -0.243 0.000 2.134 65 F HA -0.083 4.439 4.527 -0.008 0.000 0.299 65 F C 2.149 177.824 175.800 -0.209 0.000 1.097 65 F CA 1.065 58.917 58.000 -0.246 0.000 1.264 65 F CB -0.509 38.298 39.000 -0.321 0.000 1.001 65 F HN 0.114 nan 8.300 nan 0.000 0.479 66 I N -0.223 120.334 120.570 -0.021 0.000 2.226 66 I HA -0.284 3.881 4.170 -0.008 0.000 0.245 66 I C 2.483 178.564 176.117 -0.061 0.000 1.100 66 I CA 1.730 62.997 61.300 -0.055 0.000 1.374 66 I CB -0.468 37.484 38.000 -0.079 0.000 1.057 66 I HN 0.185 nan 8.210 nan 0.000 0.413 67 E N 0.912 121.062 120.200 -0.082 0.000 2.107 67 E HA -0.206 4.139 4.350 -0.008 0.000 0.191 67 E C 2.245 178.795 176.600 -0.084 0.000 0.982 67 E CA 1.549 57.901 56.400 -0.081 0.000 0.809 67 E CB 0.078 29.722 29.700 -0.094 0.000 0.756 67 E HN 0.514 nan 8.360 nan 0.000 0.459 68 S N -0.905 114.730 115.700 -0.108 0.000 2.414 68 S HA 0.075 4.541 4.470 -0.008 0.000 0.227 68 S C 1.788 176.331 174.600 -0.095 0.000 1.022 68 S CA 0.846 58.971 58.200 -0.126 0.000 0.958 68 S CB -0.025 63.054 63.200 -0.201 0.000 0.797 68 S HN 0.545 nan 8.310 nan 0.000 0.493 69 G N 0.481 109.246 108.800 -0.059 0.000 2.159 69 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.256 69 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.256 69 G C -0.124 174.752 174.900 -0.041 0.000 0.977 69 G CA 0.243 45.319 45.100 -0.041 0.000 0.652 69 G HN 0.523 nan 8.290 nan 0.000 0.531 70 I N 0.875 121.415 120.570 -0.049 0.000 2.499 70 I HA 0.491 4.656 4.170 -0.008 0.000 0.296 70 I C 1.100 177.250 176.117 0.055 0.000 0.992 70 I CA -0.743 60.527 61.300 -0.051 0.000 1.297 70 I CB 1.045 38.885 38.000 -0.267 0.000 1.410 70 I HN 0.116 nan 8.210 nan 0.000 0.507 71 R N 6.708 127.214 120.500 0.011 0.000 2.457 71 R HA 0.306 4.641 4.340 -0.008 0.000 0.284 71 R C -1.560 174.663 176.300 -0.129 0.000 1.024 71 R CA -1.414 54.617 56.100 -0.114 0.000 1.025 71 R CB 0.525 30.792 30.300 -0.055 0.000 1.063 71 R HN 0.407 nan 8.270 nan 0.000 0.493 72 P HA -0.227 nan 4.420 nan 0.000 0.219 72 P C 0.438 177.804 177.300 0.110 0.000 1.146 72 P CA 1.428 64.382 63.100 -0.243 0.000 0.808 72 P CB 0.141 31.570 31.700 -0.452 0.000 0.779 73 E N 0.159 120.383 120.200 0.041 0.000 2.409 73 E HA -0.023 4.322 4.350 -0.008 0.000 0.198 73 E C 1.618 178.287 176.600 0.116 0.000 1.024 73 E CA 0.803 57.251 56.400 0.079 0.000 0.861 73 E CB -0.571 29.154 29.700 0.042 0.000 0.788 73 E HN 0.160 nan 8.360 nan 0.000 0.521 74 A N 1.174 124.092 122.820 0.164 0.000 2.308 74 A HA 0.201 4.517 4.320 -0.008 0.000 0.217 74 A C 0.588 178.331 177.584 0.265 0.000 1.216 74 A CA -0.329 51.844 52.037 0.228 0.000 0.864 74 A CB 0.167 19.361 19.000 0.323 0.000 0.902 74 A HN 0.135 nan 8.150 nan 0.000 0.499 75 I N 0.697 121.412 120.570 0.243 0.000 2.352 75 I HA 0.220 4.385 4.170 -0.008 0.000 0.290 75 I C 1.452 177.592 176.117 0.038 0.000 1.036 75 I CA 0.026 61.438 61.300 0.187 0.000 1.336 75 I CB 0.699 38.884 38.000 0.309 0.000 1.407 75 I HN 0.227 nan 8.210 nan 0.000 0.497 76 A N 5.339 128.097 122.820 -0.103 0.000 1.970 76 A HA 0.409 4.724 4.320 -0.008 0.000 0.216 76 A C 1.057 178.546 177.584 -0.158 0.000 1.170 76 A CA 1.054 53.003 52.037 -0.147 0.000 0.645 76 A CB -0.068 18.767 19.000 -0.276 0.000 0.816 76 A HN 0.840 nan 8.150 nan 0.000 0.447 77 G N -1.761 106.925 108.800 -0.189 0.000 2.547 77 G HA2 0.499 4.454 3.960 -0.008 0.000 0.291 77 G HA3 0.499 4.454 3.960 -0.008 0.000 0.291 77 G C -1.445 173.381 174.900 -0.122 0.000 1.471 77 G CA -0.675 44.327 45.100 -0.163 0.000 0.798 77 G HN 0.146 nan 8.290 nan 0.000 0.504 78 I N 0.560 121.061 120.570 -0.116 0.000 2.474 78 I HA 0.630 4.795 4.170 -0.008 0.000 0.294 78 I C 0.633 176.755 176.117 0.007 0.000 1.005 78 I CA -0.802 60.463 61.300 -0.059 0.000 1.113 78 I CB 2.396 40.310 38.000 -0.144 0.000 1.289 78 I HN 0.644 nan 8.210 nan 0.000 0.436 79 G N 6.515 115.351 108.800 0.059 0.000 2.416 79 G HA2 0.793 4.748 3.960 -0.008 0.000 0.329 79 G HA3 0.793 4.748 3.960 -0.008 0.000 0.329 79 G C -0.925 174.023 174.900 0.080 0.000 1.173 79 G CA -0.445 44.703 45.100 0.081 0.000 0.929 79 G HN 0.463 nan 8.290 nan 0.000 0.475 80 I N 1.033 121.643 120.570 0.066 0.000 2.465 80 I HA 0.463 4.628 4.170 -0.008 0.000 0.291 80 I C -0.063 176.084 176.117 0.049 0.000 1.014 80 I CA -0.593 60.742 61.300 0.059 0.000 1.093 80 I CB 2.606 40.628 38.000 0.036 0.000 1.267 80 I HN 0.451 nan 8.210 nan 0.000 0.431 81 T N 5.686 120.279 114.554 0.065 0.000 2.906 81 T HA 0.605 4.950 4.350 -0.008 0.000 0.295 81 T C -1.378 173.370 174.700 0.079 0.000 1.061 81 T CA -0.618 61.517 62.100 0.060 0.000 1.000 81 T CB 1.386 70.291 68.868 0.061 0.000 1.103 81 T HN 0.861 nan 8.240 nan 0.000 0.486 82 N N 1.812 120.556 118.700 0.073 0.000 2.823 82 N HA 0.206 4.941 4.740 -0.008 0.000 0.251 82 N C -1.404 174.164 175.510 0.096 0.000 1.392 82 N CA -0.881 52.232 53.050 0.106 0.000 0.864 82 N CB 1.360 39.915 38.487 0.112 0.000 1.481 82 N HN 0.785 nan 8.380 nan 0.000 0.508 83 Q N 0.689 120.589 119.800 0.167 0.000 2.300 83 Q HA 0.249 4.584 4.340 -0.008 0.000 0.280 83 Q C -0.460 175.614 176.000 0.123 0.000 1.033 83 Q CA 0.052 55.962 55.803 0.179 0.000 0.903 83 Q CB 0.722 29.723 28.738 0.438 0.000 1.195 83 Q HN 0.374 nan 8.270 nan 0.000 0.386 84 R N 1.949 122.427 120.500 -0.036 0.000 2.543 84 R HA 0.179 4.514 4.340 -0.008 0.000 0.268 84 R C -0.054 176.289 176.300 0.071 0.000 1.067 84 R CA -0.406 55.687 56.100 -0.011 0.000 1.142 84 R CB 0.540 30.779 30.300 -0.102 0.000 1.110 84 R HN 0.904 nan 8.270 nan 0.000 0.549 85 E N -1.600 118.664 120.200 0.107 0.000 5.086 85 E HA -0.219 4.126 4.350 -0.008 0.000 0.187 85 E C -0.484 176.253 176.600 0.227 0.000 1.056 85 E CA 2.075 58.566 56.400 0.153 0.000 2.105 85 E CB -1.379 28.345 29.700 0.039 0.000 1.787 85 E HN 0.682 nan 8.360 nan 0.000 0.445 86 T N 2.285 117.003 114.554 0.274 0.000 2.849 86 T HA 0.164 4.509 4.350 -0.008 0.000 0.289 86 T C 0.043 174.855 174.700 0.187 0.000 1.010 86 T CA 1.082 63.318 62.100 0.227 0.000 1.161 86 T CB 0.396 69.425 68.868 0.268 0.000 0.989 86 T HN 0.123 nan 8.240 nan 0.000 0.523 87 T N 3.980 118.631 114.554 0.161 0.000 2.794 87 T HA 0.549 4.894 4.350 -0.008 0.000 0.280 87 T C -0.194 174.580 174.700 0.123 0.000 0.987 87 T CA -0.640 61.590 62.100 0.217 0.000 0.993 87 T CB 1.138 70.179 68.868 0.289 0.000 0.939 87 T HN 0.349 nan 8.240 nan 0.000 0.449 88 V N 3.425 123.407 119.914 0.114 0.000 2.540 88 V HA 0.617 4.733 4.120 -0.008 0.000 0.302 88 V C -0.472 175.723 176.094 0.168 0.000 1.035 88 V CA -0.826 61.496 62.300 0.036 0.000 0.873 88 V CB 1.999 33.713 31.823 -0.181 0.000 0.992 88 V HN 0.678 nan 8.190 nan 0.000 0.428 89 V N 4.456 124.436 119.914 0.111 0.000 2.483 89 V HA 0.632 4.747 4.120 -0.008 0.000 0.297 89 V C -0.833 175.301 176.094 0.067 0.000 1.027 89 V CA -0.484 61.829 62.300 0.023 0.000 0.855 89 V CB 1.602 33.434 31.823 0.015 0.000 0.995 89 V HN 1.050 nan 8.190 nan 0.000 0.424 90 W N 2.413 123.598 121.300 -0.192 0.000 2.975 90 W HA 0.761 5.416 4.660 -0.008 0.000 0.342 90 W C -0.881 175.545 176.519 -0.155 0.000 1.168 90 W CA -1.249 55.991 57.345 -0.175 0.000 1.141 90 W CB 0.920 30.278 29.460 -0.170 0.000 1.445 90 W HN 0.544 nan 8.180 nan 0.000 0.560 91 D N 1.781 122.280 120.400 0.166 0.000 2.317 91 D HA 0.068 4.703 4.640 -0.008 0.000 0.252 91 D C 1.305 177.704 176.300 0.164 0.000 1.174 91 D CA -0.055 53.992 54.000 0.078 0.000 0.866 91 D CB 1.388 42.251 40.800 0.104 0.000 1.127 91 D HN 0.556 nan 8.370 nan 0.000 0.467 92 K N 1.941 122.354 120.400 0.021 0.000 2.152 92 K HA -0.155 4.160 4.320 -0.008 0.000 0.206 92 K C 1.188 177.970 176.600 0.304 0.000 1.048 92 K CA 1.389 57.756 56.287 0.133 0.000 0.933 92 K CB 0.202 32.719 32.500 0.028 0.000 0.721 92 K HN 0.490 nan 8.250 nan 0.000 0.447 93 T N -0.466 114.203 114.554 0.192 0.000 2.781 93 T HA -0.099 4.246 4.350 -0.008 0.000 0.252 93 T C 1.878 176.689 174.700 0.184 0.000 1.039 93 T CA 1.776 63.977 62.100 0.169 0.000 1.147 93 T CB -0.323 68.607 68.868 0.102 0.000 0.865 93 T HN 0.498 nan 8.240 nan 0.000 0.423 94 T N -0.829 113.830 114.554 0.175 0.000 3.043 94 T HA 0.291 4.636 4.350 -0.008 0.000 0.263 94 T C 1.921 176.756 174.700 0.226 0.000 1.094 94 T CA 1.042 63.240 62.100 0.163 0.000 1.127 94 T CB -0.449 68.496 68.868 0.129 0.000 0.905 94 T HN 0.582 nan 8.240 nan 0.000 0.490 95 G N 0.972 109.978 108.800 0.343 0.000 2.168 95 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.263 95 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.263 95 G C -0.058 175.061 174.900 0.365 0.000 0.977 95 G CA 0.073 45.449 45.100 0.458 0.000 0.659 95 G HN 0.633 nan 8.290 nan 0.000 0.533 96 Q N 0.452 120.421 119.800 0.281 0.000 2.267 96 Q HA 0.406 4.741 4.340 -0.008 0.000 0.255 96 Q C -2.321 173.797 176.000 0.196 0.000 0.923 96 Q CA -1.868 54.067 55.803 0.220 0.000 0.925 96 Q CB 1.300 30.128 28.738 0.149 0.000 1.195 96 Q HN 0.205 nan 8.270 nan 0.000 0.417 97 P HA 0.039 nan 4.420 nan 0.000 0.269 97 P C 0.779 178.108 177.300 0.048 0.000 1.209 97 P CA 0.136 63.248 63.100 0.020 0.000 0.776 97 P CB 0.391 32.000 31.700 -0.152 0.000 0.876 98 I N -0.406 120.192 120.570 0.046 0.000 3.111 98 I HA 0.354 4.519 4.170 -0.008 0.000 0.272 98 I C 0.592 176.732 176.117 0.039 0.000 1.268 98 I CA 0.532 61.855 61.300 0.038 0.000 1.467 98 I CB -0.145 37.869 38.000 0.024 0.000 1.087 98 I HN 0.211 nan 8.210 nan 0.000 0.467 99 A N 0.494 123.335 122.820 0.033 0.000 2.410 99 A HA 0.425 4.741 4.320 -0.008 0.000 0.300 99 A C -1.128 176.464 177.584 0.014 0.000 1.077 99 A CA -0.820 51.244 52.037 0.045 0.000 0.610 99 A CB 0.144 19.209 19.000 0.107 0.000 1.371 99 A HN 0.137 nan 8.150 nan 0.000 0.510 100 N N 0.536 119.246 118.700 0.017 0.000 2.453 100 N HA 0.467 5.202 4.740 -0.008 0.000 0.253 100 N C 0.330 175.836 175.510 -0.007 0.000 1.252 100 N CA 0.828 53.877 53.050 -0.003 0.000 0.917 100 N CB 0.873 39.359 38.487 -0.002 0.000 1.117 100 N HN 1.018 nan 8.380 nan 0.000 0.442 101 A N 1.635 124.444 122.820 -0.019 0.000 2.371 101 A HA 0.369 4.685 4.320 -0.008 0.000 0.257 101 A C 0.344 177.895 177.584 -0.055 0.000 1.089 101 A CA -0.295 51.721 52.037 -0.035 0.000 0.794 101 A CB -0.045 18.933 19.000 -0.037 0.000 1.029 101 A HN 0.644 nan 8.150 nan 0.000 0.488 102 I N 2.746 123.271 120.570 -0.074 0.000 2.315 102 I HA 0.203 4.368 4.170 -0.008 0.000 0.291 102 I C -0.101 175.934 176.117 -0.137 0.000 1.006 102 I CA -0.511 60.691 61.300 -0.164 0.000 1.265 102 I CB 1.373 39.238 38.000 -0.225 0.000 1.387 102 I HN 0.344 nan 8.210 nan 0.000 0.475 103 V N 6.325 126.091 119.914 -0.246 0.000 2.881 103 V HA -0.022 4.093 4.120 -0.008 0.000 0.303 103 V C 1.240 177.265 176.094 -0.115 0.000 1.070 103 V CA -0.362 61.779 62.300 -0.265 0.000 1.074 103 V CB 0.894 32.361 31.823 -0.593 0.000 1.012 103 V HN 0.952 nan 8.190 nan 0.000 0.482 104 W N 1.475 122.792 121.300 0.028 0.000 2.341 104 W HA -0.198 4.457 4.660 -0.009 0.000 0.283 104 W C 1.305 177.885 176.519 0.103 0.000 1.215 104 W CA 1.127 58.546 57.345 0.123 0.000 1.211 104 W CB -0.727 28.887 29.460 0.257 0.000 1.131 104 W HN 0.663 nan 8.180 nan 0.000 0.552 105 Q N 1.145 120.594 119.800 -0.585 0.000 2.297 105 Q HA -0.053 4.282 4.340 -0.008 0.000 0.204 105 Q C 1.342 177.175 176.000 -0.278 0.000 0.962 105 Q CA 0.751 56.197 55.803 -0.595 0.000 0.879 105 Q CB -0.125 28.133 28.738 -0.800 0.000 0.947 105 Q HN 0.050 nan 8.270 nan 0.000 0.462 106 S N 0.182 115.742 115.700 -0.233 0.000 2.562 106 S HA 0.073 4.539 4.470 -0.008 0.000 0.281 106 S C 0.705 175.182 174.600 -0.206 0.000 1.333 106 S CA -0.280 57.795 58.200 -0.208 0.000 1.052 106 S CB 0.470 63.495 63.200 -0.291 0.000 0.884 106 S HN 0.181 nan 8.310 nan 0.000 0.506 107 R N 2.400 122.783 120.500 -0.196 0.000 2.472 107 R HA 0.081 4.416 4.340 -0.008 0.000 0.279 107 R C 1.859 177.984 176.300 -0.291 0.000 0.953 107 R CA 0.081 56.083 56.100 -0.164 0.000 1.088 107 R CB -0.443 29.828 30.300 -0.049 0.000 1.197 107 R HN 0.883 nan 8.270 nan 0.000 0.536 108 Q N 0.463 119.864 119.800 -0.665 0.000 2.234 108 Q HA -0.097 4.239 4.340 -0.008 0.000 0.206 108 Q C 0.936 176.512 176.000 -0.706 0.000 0.980 108 Q CA 1.993 57.079 55.803 -1.195 0.000 0.869 108 Q CB -0.156 27.122 28.738 -2.435 0.000 0.912 108 Q HN 0.137 nan 8.270 nan 0.000 0.436 109 S N 0.215 115.628 115.700 -0.478 0.000 2.634 109 S HA 0.083 4.548 4.470 -0.008 0.000 0.221 109 S C 1.685 176.274 174.600 -0.018 0.000 0.952 109 S CA 0.117 58.232 58.200 -0.142 0.000 0.930 109 S CB 0.317 63.460 63.200 -0.095 0.000 0.780 109 S HN 0.497 nan 8.310 nan 0.000 0.498 110 S N 2.592 118.269 115.700 -0.038 0.000 2.399 110 S HA 0.024 4.489 4.470 -0.008 0.000 0.231 110 S C -0.870 173.767 174.600 0.060 0.000 1.022 110 S CA 0.805 59.021 58.200 0.025 0.000 0.983 110 S CB -1.867 61.349 63.200 0.025 0.000 0.803 110 S HN 0.442 nan 8.310 nan 0.000 0.480 111 P HA 0.052 nan 4.420 nan 0.000 0.217 111 P C 1.375 178.722 177.300 0.079 0.000 1.150 111 P CA 0.895 64.044 63.100 0.083 0.000 0.832 111 P CB -0.127 31.635 31.700 0.104 0.000 0.787 112 I N -0.966 119.657 120.570 0.087 0.000 2.353 112 I HA -0.192 3.974 4.170 -0.008 0.000 0.248 112 I C 2.255 178.417 176.117 0.076 0.000 1.119 112 I CA 1.241 62.587 61.300 0.077 0.000 1.417 112 I CB -0.661 37.391 38.000 0.086 0.000 1.078 112 I HN -0.086 nan 8.210 nan 0.000 0.421 113 A N 0.468 123.338 122.820 0.084 0.000 1.930 113 A HA -0.195 4.120 4.320 -0.008 0.000 0.217 113 A C 1.959 179.602 177.584 0.097 0.000 1.175 113 A CA 1.675 53.771 52.037 0.099 0.000 0.627 113 A CB -0.470 18.599 19.000 0.115 0.000 0.815 113 A HN 0.326 nan 8.150 nan 0.000 0.443 114 D N -0.777 119.675 120.400 0.086 0.000 2.117 114 D HA -0.162 4.473 4.640 -0.008 0.000 0.197 114 D C 2.048 178.392 176.300 0.074 0.000 0.987 114 D CA 1.737 55.784 54.000 0.078 0.000 0.829 114 D CB -0.293 40.547 40.800 0.067 0.000 0.961 114 D HN 0.510 nan 8.370 nan 0.000 0.460 115 Q N 0.645 120.488 119.800 0.072 0.000 2.170 115 Q HA -0.047 4.288 4.340 -0.008 0.000 0.203 115 Q C 2.193 178.251 176.000 0.098 0.000 0.976 115 Q CA 0.823 56.668 55.803 0.070 0.000 0.858 115 Q CB -0.337 28.437 28.738 0.060 0.000 0.907 115 Q HN 0.301 nan 8.270 nan 0.000 0.433 116 L N -0.313 120.978 121.223 0.114 0.000 2.093 116 L HA -0.157 4.179 4.340 -0.008 0.000 0.208 116 L C 2.222 179.200 176.870 0.180 0.000 1.085 116 L CA 1.287 56.234 54.840 0.179 0.000 0.755 116 L CB -0.292 41.844 42.059 0.129 0.000 0.904 116 L HN 0.194 nan 8.230 nan 0.000 0.435 117 K N -0.495 119.973 120.400 0.114 0.000 2.025 117 K HA -0.150 4.165 4.320 -0.008 0.000 0.207 117 K C 2.011 178.636 176.600 0.042 0.000 1.049 117 K CA 1.204 57.539 56.287 0.079 0.000 0.933 117 K CB -0.481 32.064 32.500 0.074 0.000 0.714 117 K HN 0.088 nan 8.250 nan 0.000 0.438 118 V N 2.387 122.326 119.914 0.043 0.000 2.568 118 V HA -0.230 3.885 4.120 -0.008 0.000 0.253 118 V C 0.543 176.633 176.094 -0.008 0.000 1.072 118 V CA 2.089 64.401 62.300 0.020 0.000 1.084 118 V CB -0.322 31.517 31.823 0.027 0.000 0.676 118 V HN 0.244 nan 8.190 nan 0.000 0.469 119 D N 0.519 120.918 120.400 -0.002 0.000 2.349 119 D HA 0.231 4.866 4.640 -0.008 0.000 0.224 119 D C 1.461 177.583 176.300 -0.298 0.000 1.029 119 D CA 0.964 54.913 54.000 -0.085 0.000 0.879 119 D CB -0.189 40.639 40.800 0.046 0.000 0.906 119 D HN 0.649 nan 8.370 nan 0.000 0.528 120 G N 0.991 109.682 108.800 -0.182 0.000 2.246 120 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.273 120 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.273 120 G C 0.573 175.328 174.900 -0.241 0.000 1.055 120 G CA -0.098 44.890 45.100 -0.186 0.000 0.851 120 G HN 0.448 nan 8.290 nan 0.000 0.500 121 H N -0.355 118.726 119.070 0.018 0.000 2.539 121 H HA 0.114 4.665 4.556 -0.008 0.000 0.269 121 H C 2.415 177.758 175.328 0.025 0.000 0.980 121 H CA 1.003 57.062 56.048 0.019 0.000 1.152 121 H CB 0.185 29.959 29.762 0.020 0.000 1.407 121 H HN 0.415 nan 8.280 nan 0.000 0.564 122 T N 1.231 115.845 114.554 0.100 0.000 2.607 122 T HA -0.155 4.190 4.350 -0.008 0.000 0.267 122 T C 1.852 176.601 174.700 0.082 0.000 1.049 122 T CA 1.388 63.534 62.100 0.077 0.000 1.162 122 T CB 0.137 69.027 68.868 0.036 0.000 0.863 122 T HN 0.437 nan 8.240 nan 0.000 0.424 123 E N 1.121 121.358 120.200 0.061 0.000 2.058 123 E HA -0.142 4.203 4.350 -0.008 0.000 0.194 123 E C 2.206 178.857 176.600 0.084 0.000 0.997 123 E CA 0.851 57.294 56.400 0.072 0.000 0.801 123 E CB -0.563 29.159 29.700 0.036 0.000 0.746 123 E HN 0.373 nan 8.360 nan 0.000 0.450 124 M N 0.863 120.508 119.600 0.075 0.000 2.065 124 M HA -0.156 4.319 4.480 -0.008 0.000 0.259 124 M C 2.294 178.626 176.300 0.054 0.000 1.069 124 M CA 1.444 56.783 55.300 0.065 0.000 1.110 124 M CB -0.480 32.184 32.600 0.106 0.000 1.328 124 M HN 0.044 nan 8.290 nan 0.000 0.405 125 I N -0.600 120.015 120.570 0.075 0.000 2.226 125 I HA -0.335 3.830 4.170 -0.008 0.000 0.245 125 I C 2.532 178.671 176.117 0.036 0.000 1.100 125 I CA 1.641 62.968 61.300 0.045 0.000 1.374 125 I CB -0.780 37.251 38.000 0.052 0.000 1.057 125 I HN 0.431 nan 8.210 nan 0.000 0.413 126 H N 1.234 120.292 119.070 -0.019 0.000 2.353 126 H HA -0.193 4.358 4.556 -0.008 0.000 0.300 126 H C 2.012 177.337 175.328 -0.004 0.000 1.090 126 H CA 1.910 57.939 56.048 -0.032 0.000 1.327 126 H CB 0.067 29.808 29.762 -0.036 0.000 1.383 126 H HN 0.179 nan 8.280 nan 0.000 0.508 127 E N 0.204 120.338 120.200 -0.110 0.000 2.106 127 E HA -0.086 4.260 4.350 -0.008 0.000 0.192 127 E C 2.089 178.630 176.600 -0.099 0.000 0.984 127 E CA 1.195 57.499 56.400 -0.159 0.000 0.806 127 E CB 0.057 29.705 29.700 -0.087 0.000 0.750 127 E HN 0.502 nan 8.360 nan 0.000 0.458 128 K N -0.871 119.502 120.400 -0.044 0.000 2.137 128 K HA 0.016 4.331 4.320 -0.008 0.000 0.202 128 K C 1.957 178.570 176.600 0.022 0.000 1.052 128 K CA 1.564 57.859 56.287 0.013 0.000 0.961 128 K CB 0.224 32.719 32.500 -0.009 0.000 0.741 128 K HN 0.231 nan 8.250 nan 0.000 0.452 129 T N -4.144 110.382 114.554 -0.045 0.000 2.971 129 T HA 0.212 4.557 4.350 -0.008 0.000 0.252 129 T C 1.409 176.033 174.700 -0.127 0.000 1.022 129 T CA 0.468 62.522 62.100 -0.077 0.000 0.980 129 T CB 0.834 69.648 68.868 -0.091 0.000 1.044 129 T HN 0.268 nan 8.240 nan 0.000 0.501 130 G N 1.393 110.077 108.800 -0.193 0.000 2.159 130 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.256 130 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.256 130 G C -0.058 174.810 174.900 -0.052 0.000 0.977 130 G CA 0.511 45.483 45.100 -0.214 0.000 0.652 130 G HN 0.650 nan 8.290 nan 0.000 0.531 131 L N -1.053 120.114 121.223 -0.095 0.000 2.491 131 L HA 0.877 5.212 4.340 -0.008 0.000 0.264 131 L C 0.543 177.382 176.870 -0.053 0.000 1.053 131 L CA -1.515 53.212 54.840 -0.188 0.000 0.858 131 L CB 1.429 43.068 42.059 -0.700 0.000 1.519 131 L HN -0.075 nan 8.230 nan 0.000 0.508 132 V N 0.566 120.413 119.914 -0.112 0.000 2.715 132 V HA 0.364 4.479 4.120 -0.008 0.000 0.310 132 V C 0.020 176.186 176.094 0.120 0.000 1.054 132 V CA -0.673 61.588 62.300 -0.064 0.000 0.928 132 V CB 2.184 33.805 31.823 -0.335 0.000 1.007 132 V HN 0.411 nan 8.190 nan 0.000 0.437 133 I N 3.594 124.231 120.570 0.111 0.000 2.581 133 I HA 0.220 4.386 4.170 -0.008 0.000 0.285 133 I C -0.204 176.062 176.117 0.248 0.000 1.129 133 I CA 0.927 62.334 61.300 0.177 0.000 1.397 133 I CB -0.015 38.063 38.000 0.131 0.000 1.399 133 I HN 0.741 nan 8.210 nan 0.000 0.537 134 D N 3.976 124.588 120.400 0.353 0.000 2.663 134 D HA 0.403 5.038 4.640 -0.008 0.000 0.233 134 D C 0.303 176.752 176.300 0.247 0.000 1.240 134 D CA -0.430 53.756 54.000 0.310 0.000 0.774 134 D CB 1.521 42.559 40.800 0.397 0.000 1.443 134 D HN 0.394 nan 8.370 nan 0.000 0.441 135 A N 1.622 124.528 122.820 0.143 0.000 2.178 135 A HA -0.124 4.192 4.320 -0.008 0.000 0.218 135 A C 1.629 179.250 177.584 0.061 0.000 1.157 135 A CA 1.137 53.215 52.037 0.070 0.000 0.689 135 A CB -0.788 18.209 19.000 -0.005 0.000 0.787 135 A HN 0.632 nan 8.150 nan 0.000 0.465 136 Y N 0.126 120.330 120.300 -0.160 0.000 2.207 136 Y HA -0.057 4.488 4.550 -0.008 0.000 0.287 136 Y C 0.204 175.942 175.900 -0.270 0.000 1.156 136 Y CA -0.011 57.908 58.100 -0.302 0.000 1.182 136 Y CB -0.560 37.601 38.460 -0.498 0.000 0.979 136 Y HN 0.226 nan 8.280 nan 0.000 0.521 137 F N -0.329 119.675 119.950 0.090 0.000 2.370 137 F HA 0.245 4.768 4.527 -0.008 0.000 0.324 137 F C 1.900 177.719 175.800 0.033 0.000 1.116 137 F CA 0.048 58.027 58.000 -0.034 0.000 1.123 137 F CB 0.461 39.456 39.000 -0.009 0.000 1.238 137 F HN -0.304 nan 8.300 nan 0.000 0.536 138 S N 0.851 116.700 115.700 0.249 0.000 2.383 138 S HA -0.252 4.213 4.470 -0.008 0.000 0.229 138 S C 2.273 176.898 174.600 0.043 0.000 1.030 138 S CA 1.204 59.507 58.200 0.172 0.000 1.002 138 S CB -0.641 62.724 63.200 0.275 0.000 0.829 138 S HN 0.741 nan 8.310 nan 0.000 0.467 139 A N 2.077 124.923 122.820 0.042 0.000 1.881 139 A HA -0.266 4.049 4.320 -0.008 0.000 0.219 139 A C 2.514 180.085 177.584 -0.022 0.000 1.215 139 A CA 2.799 54.816 52.037 -0.034 0.000 0.648 139 A CB -1.813 17.198 19.000 0.017 0.000 0.832 139 A HN 0.682 nan 8.150 nan 0.000 0.455 140 T N -2.476 112.105 114.554 0.045 0.000 2.995 140 T HA -0.043 4.302 4.350 -0.008 0.000 0.269 140 T C 1.664 176.402 174.700 0.063 0.000 1.091 140 T CA 1.459 63.590 62.100 0.052 0.000 1.128 140 T CB -0.252 68.661 68.868 0.075 0.000 0.891 140 T HN 0.591 nan 8.240 nan 0.000 0.492 141 K N 0.763 121.186 120.400 0.039 0.000 2.057 141 K HA 0.048 4.363 4.320 -0.008 0.000 0.206 141 K C 2.353 179.004 176.600 0.086 0.000 1.050 141 K CA 1.100 57.411 56.287 0.039 0.000 0.935 141 K CB -0.450 32.062 32.500 0.020 0.000 0.715 141 K HN 0.197 nan 8.250 nan 0.000 0.439 142 V N 1.721 121.631 119.914 -0.007 0.000 2.343 142 V HA -0.235 3.880 4.120 -0.008 0.000 0.247 142 V C 2.382 178.463 176.094 -0.022 0.000 1.051 142 V CA 1.792 64.055 62.300 -0.061 0.000 1.036 142 V CB -0.478 31.169 31.823 -0.293 0.000 0.654 142 V HN 0.253 nan 8.190 nan 0.000 0.451 143 R N -0.488 120.000 120.500 -0.021 0.000 2.120 143 R HA -0.213 4.122 4.340 -0.008 0.000 0.234 143 R C 1.906 178.218 176.300 0.021 0.000 1.123 143 R CA 1.807 57.895 56.100 -0.019 0.000 0.975 143 R CB -1.077 29.212 30.300 -0.018 0.000 0.866 143 R HN 0.617 nan 8.270 nan 0.000 0.446 144 W N 0.321 121.566 121.300 -0.090 0.000 2.358 144 W HA -0.089 4.567 4.660 -0.007 0.000 0.303 144 W C 1.576 178.046 176.519 -0.082 0.000 1.208 144 W CA 1.583 58.870 57.345 -0.096 0.000 1.274 144 W CB -0.197 29.178 29.460 -0.141 0.000 1.138 144 W HN 0.109 nan 8.180 nan 0.000 0.515 145 L N 0.136 121.517 121.223 0.264 0.000 2.046 145 L HA -0.245 4.090 4.340 -0.008 0.000 0.208 145 L C 2.390 179.213 176.870 -0.079 0.000 1.077 145 L CA 1.205 56.126 54.840 0.136 0.000 0.747 145 L CB -0.907 41.256 42.059 0.173 0.000 0.896 145 L HN 0.046 nan 8.230 nan 0.000 0.432 146 L N -0.851 120.324 121.223 -0.080 0.000 2.376 146 L HA -0.137 4.198 4.340 -0.008 0.000 0.219 146 L C 1.763 178.541 176.870 -0.153 0.000 1.133 146 L CA 0.542 55.317 54.840 -0.107 0.000 0.816 146 L CB -0.433 41.570 42.059 -0.093 0.000 0.933 146 L HN 0.265 nan 8.230 nan 0.000 0.449 147 D N -0.370 119.896 120.400 -0.224 0.000 2.216 147 D HA -0.054 4.581 4.640 -0.008 0.000 0.208 147 D C 1.718 177.812 176.300 -0.343 0.000 0.960 147 D CA 0.855 54.698 54.000 -0.261 0.000 0.861 147 D CB 0.109 40.737 40.800 -0.287 0.000 0.985 147 D HN 0.264 nan 8.370 nan 0.000 0.493 148 N N 0.065 118.439 118.700 -0.543 0.000 2.282 148 N HA 0.031 4.766 4.740 -0.008 0.000 0.185 148 N C 0.085 175.395 175.510 -0.332 0.000 1.099 148 N CA 0.027 52.738 53.050 -0.565 0.000 0.878 148 N CB 1.629 39.428 38.487 -1.148 0.000 0.993 148 N HN 0.098 nan 8.380 nan 0.000 0.481 149 I N 2.659 123.086 120.570 -0.240 0.000 2.291 149 I HA 0.128 4.293 4.170 -0.008 0.000 0.292 149 I C 0.476 176.540 176.117 -0.089 0.000 1.064 149 I CA -0.560 60.674 61.300 -0.109 0.000 1.269 149 I CB -0.103 37.868 38.000 -0.048 0.000 1.418 149 I HN -0.141 nan 8.210 nan 0.000 0.485 150 E N 4.632 124.790 120.200 -0.071 0.000 2.652 150 E HA 0.081 4.426 4.350 -0.008 0.000 0.255 150 E C 1.203 177.777 176.600 -0.045 0.000 0.952 150 E CA 0.898 57.264 56.400 -0.057 0.000 0.947 150 E CB 0.362 30.038 29.700 -0.039 0.000 0.912 150 E HN 0.917 nan 8.360 nan 0.000 0.489 151 G N 2.659 111.430 108.800 -0.048 0.000 2.205 151 G HA2 -0.421 3.534 3.960 -0.008 0.000 0.261 151 G HA3 -0.421 3.534 3.960 -0.008 0.000 0.261 151 G C 1.038 175.911 174.900 -0.044 0.000 0.980 151 G CA 0.591 45.667 45.100 -0.040 0.000 0.632 151 G HN 0.680 nan 8.290 nan 0.000 0.533 152 A N -0.273 122.515 122.820 -0.053 0.000 1.902 152 A HA 0.051 4.366 4.320 -0.008 0.000 0.217 152 A C 2.176 179.721 177.584 -0.065 0.000 1.181 152 A CA 2.484 54.488 52.037 -0.056 0.000 0.623 152 A CB -0.423 18.541 19.000 -0.060 0.000 0.818 152 A HN 0.847 nan 8.150 nan 0.000 0.443 153 Q N 0.181 119.939 119.800 -0.070 0.000 2.061 153 Q HA -0.202 4.133 4.340 -0.008 0.000 0.204 153 Q C 1.839 177.802 176.000 -0.061 0.000 0.984 153 Q CA 2.373 58.133 55.803 -0.071 0.000 0.846 153 Q CB -0.367 28.328 28.738 -0.072 0.000 0.902 153 Q HN 0.759 nan 8.270 nan 0.000 0.421 154 E N -0.218 119.951 120.200 -0.052 0.000 2.077 154 E HA -0.176 4.169 4.350 -0.008 0.000 0.193 154 E C 1.981 178.555 176.600 -0.043 0.000 0.989 154 E CA 1.186 57.560 56.400 -0.044 0.000 0.800 154 E CB -0.033 29.646 29.700 -0.036 0.000 0.746 154 E HN 0.335 nan 8.360 nan 0.000 0.452 155 K N 0.412 120.785 120.400 -0.045 0.000 2.147 155 K HA -0.094 4.221 4.320 -0.008 0.000 0.205 155 K C 2.150 178.714 176.600 -0.060 0.000 1.049 155 K CA 0.984 57.244 56.287 -0.045 0.000 0.936 155 K CB -0.068 32.407 32.500 -0.042 0.000 0.722 155 K HN 0.040 nan 8.250 nan 0.000 0.446 156 A N 1.940 124.717 122.820 -0.071 0.000 1.898 156 A HA -0.175 4.140 4.320 -0.008 0.000 0.216 156 A C 1.620 179.158 177.584 -0.076 0.000 1.181 156 A CA 1.621 53.606 52.037 -0.088 0.000 0.620 156 A CB -0.303 18.639 19.000 -0.097 0.000 0.819 156 A HN 0.156 nan 8.150 nan 0.000 0.442 157 D N 0.181 120.543 120.400 -0.063 0.000 2.178 157 D HA -0.115 4.520 4.640 -0.008 0.000 0.201 157 D C 0.865 177.139 176.300 -0.044 0.000 0.980 157 D CA 1.265 55.233 54.000 -0.053 0.000 0.842 157 D CB -0.429 40.344 40.800 -0.045 0.000 0.948 157 D HN 0.435 nan 8.370 nan 0.000 0.472 158 N N -0.438 118.237 118.700 -0.041 0.000 2.383 158 N HA 0.177 4.912 4.740 -0.008 0.000 0.192 158 N C 0.899 176.389 175.510 -0.034 0.000 1.141 158 N CA 0.591 53.622 53.050 -0.032 0.000 0.851 158 N CB 0.580 39.052 38.487 -0.025 0.000 0.976 158 N HN 0.146 nan 8.380 nan 0.000 0.465 159 G N 0.517 109.288 108.800 -0.049 0.000 2.198 159 G HA2 -0.329 3.626 3.960 -0.008 0.000 0.260 159 G HA3 -0.329 3.626 3.960 -0.008 0.000 0.260 159 G C 0.661 175.524 174.900 -0.061 0.000 1.025 159 G CA 0.432 45.499 45.100 -0.055 0.000 0.769 159 G HN 0.484 nan 8.290 nan 0.000 0.507 160 E N -0.983 119.178 120.200 -0.065 0.000 2.400 160 E HA 0.255 4.600 4.350 -0.008 0.000 0.195 160 E C 1.153 177.686 176.600 -0.112 0.000 1.012 160 E CA 0.176 56.540 56.400 -0.060 0.000 0.875 160 E CB 0.343 30.021 29.700 -0.036 0.000 0.859 160 E HN 0.574 nan 8.360 nan 0.000 0.498 161 L N 1.454 122.582 121.223 -0.159 0.000 2.334 161 L HA 0.498 4.833 4.340 -0.008 0.000 0.273 161 L C -0.397 176.231 176.870 -0.404 0.000 1.013 161 L CA -0.744 53.941 54.840 -0.258 0.000 0.816 161 L CB 1.454 43.398 42.059 -0.191 0.000 1.278 161 L HN -0.060 nan 8.230 nan 0.000 0.431 162 L N 1.782 122.565 121.223 -0.734 0.000 2.354 162 L HA 0.537 4.872 4.340 -0.008 0.000 0.269 162 L C -0.958 175.310 176.870 -1.003 0.000 1.005 162 L CA -0.573 53.668 54.840 -0.998 0.000 0.819 162 L CB 2.435 43.448 42.059 -1.743 0.000 1.311 162 L HN 0.382 nan 8.230 nan 0.000 0.423 163 F N 0.918 120.449 119.950 -0.699 0.000 2.492 163 F HA 0.889 5.411 4.527 -0.008 0.000 0.327 163 F C -0.079 175.603 175.800 -0.198 0.000 1.079 163 F CA -0.603 57.144 58.000 -0.422 0.000 0.967 163 F CB 2.100 40.947 39.000 -0.256 0.000 1.169 163 F HN 0.363 nan 8.300 nan 0.000 0.472 164 G N 2.180 110.271 108.800 -1.182 0.000 2.733 164 G HA2 0.462 4.417 3.960 -0.008 0.000 0.297 164 G HA3 0.462 4.417 3.960 -0.008 0.000 0.297 164 G C -1.226 173.373 174.900 -0.501 0.000 1.452 164 G CA -0.397 44.248 45.100 -0.760 0.000 0.940 164 G HN 0.880 nan 8.290 nan 0.000 0.547 165 T N 0.223 114.571 114.554 -0.343 0.000 2.732 165 T HA 0.350 4.695 4.350 -0.008 0.000 0.287 165 T C 1.718 176.467 174.700 0.082 0.000 0.993 165 T CA -0.715 61.367 62.100 -0.030 0.000 0.966 165 T CB 0.783 69.681 68.868 0.051 0.000 1.047 165 T HN 0.209 nan 8.240 nan 0.000 0.527 166 I N 2.078 122.728 120.570 0.134 0.000 2.264 166 I HA -0.171 3.994 4.170 -0.008 0.000 0.248 166 I C 2.479 178.704 176.117 0.180 0.000 1.111 166 I CA 1.604 63.021 61.300 0.194 0.000 1.382 166 I CB -1.462 36.657 38.000 0.199 0.000 1.060 166 I HN 0.823 nan 8.210 nan 0.000 0.418 167 D N -0.104 120.357 120.400 0.102 0.000 2.104 167 D HA -0.206 4.429 4.640 -0.008 0.000 0.194 167 D C 2.118 178.442 176.300 0.040 0.000 0.994 167 D CA 1.690 55.717 54.000 0.044 0.000 0.830 167 D CB -0.597 40.191 40.800 -0.020 0.000 0.959 167 D HN 0.242 nan 8.370 nan 0.000 0.452 168 S N -0.591 115.154 115.700 0.075 0.000 2.368 168 S HA -0.143 4.322 4.470 -0.008 0.000 0.224 168 S C 1.622 176.381 174.600 0.264 0.000 1.029 168 S CA 1.170 59.462 58.200 0.153 0.000 0.988 168 S CB -0.838 62.460 63.200 0.163 0.000 0.838 168 S HN 0.579 nan 8.310 nan 0.000 0.462 169 W N 1.685 122.982 121.300 -0.005 0.000 2.358 169 W HA -0.109 4.546 4.660 -0.009 0.000 0.303 169 W C 1.483 177.884 176.519 -0.197 0.000 1.208 169 W CA 0.899 58.063 57.345 -0.302 0.000 1.274 169 W CB -0.386 28.881 29.460 -0.322 0.000 1.138 169 W HN 0.327 nan 8.180 nan 0.000 0.515 170 L N 0.419 121.574 121.223 -0.113 0.000 2.056 170 L HA -0.232 4.103 4.340 -0.008 0.000 0.207 170 L C 2.422 179.156 176.870 -0.226 0.000 1.078 170 L CA 1.059 55.781 54.840 -0.196 0.000 0.749 170 L CB -1.246 40.843 42.059 0.049 0.000 0.901 170 L HN -0.208 nan 8.230 nan 0.000 0.433 171 V N -0.655 119.195 119.914 -0.106 0.000 2.427 171 V HA -0.283 3.833 4.120 -0.008 0.000 0.248 171 V C 2.098 178.121 176.094 -0.117 0.000 1.051 171 V CA 1.613 63.858 62.300 -0.091 0.000 1.048 171 V CB -0.626 31.164 31.823 -0.054 0.000 0.666 171 V HN 0.657 nan 8.190 nan 0.000 0.456 172 W N 1.346 122.469 121.300 -0.295 0.000 2.358 172 W HA -0.165 4.490 4.660 -0.008 0.000 0.303 172 W C 2.147 178.306 176.519 -0.600 0.000 1.208 172 W CA 1.563 58.707 57.345 -0.335 0.000 1.274 172 W CB -0.205 29.061 29.460 -0.323 0.000 1.138 172 W HN 0.176 nan 8.180 nan 0.000 0.515 173 K N 0.835 120.740 120.400 -0.824 0.000 2.062 173 K HA -0.090 4.225 4.320 -0.008 0.000 0.205 173 K C 2.178 178.234 176.600 -0.908 0.000 1.051 173 K CA 1.175 56.711 56.287 -1.251 0.000 0.941 173 K CB -1.065 30.109 32.500 -2.209 0.000 0.719 173 K HN 0.334 nan 8.250 nan 0.000 0.440 174 L N 1.200 122.078 121.223 -0.576 0.000 2.201 174 L HA -0.111 4.224 4.340 -0.008 0.000 0.212 174 L C 1.957 178.666 176.870 -0.267 0.000 1.105 174 L CA 1.524 56.218 54.840 -0.243 0.000 0.775 174 L CB -0.553 41.459 42.059 -0.078 0.000 0.913 174 L HN 0.260 nan 8.230 nan 0.000 0.440 175 T N -5.494 108.863 114.554 -0.329 0.000 3.145 175 T HA 0.064 4.409 4.350 -0.008 0.000 0.255 175 T C 0.570 175.035 174.700 -0.391 0.000 1.039 175 T CA -0.159 61.765 62.100 -0.293 0.000 0.928 175 T CB -0.043 68.703 68.868 -0.202 0.000 1.029 175 T HN 0.185 nan 8.240 nan 0.000 0.554 176 D N 1.579 121.677 120.400 -0.503 0.000 2.697 176 D HA -0.150 4.485 4.640 -0.008 0.000 0.235 176 D C 1.254 177.126 176.300 -0.713 0.000 1.167 176 D CA 1.478 55.169 54.000 -0.514 0.000 0.656 176 D CB -1.643 39.044 40.800 -0.189 0.000 1.025 176 D HN 0.979 nan 8.370 nan 0.000 0.419 177 G N -0.067 107.961 108.800 -1.286 0.000 2.162 177 G HA2 -0.377 3.578 3.960 -0.008 0.000 0.260 177 G HA3 -0.377 3.578 3.960 -0.008 0.000 0.260 177 G C 0.909 175.356 174.900 -0.756 0.000 0.976 177 G CA 0.705 44.711 45.100 -1.824 0.000 0.655 177 G HN 0.487 nan 8.290 nan 0.000 0.533 178 Q N -0.898 118.652 119.800 -0.417 0.000 2.398 178 Q HA 0.302 4.637 4.340 -0.008 0.000 0.204 178 Q C 0.946 176.933 176.000 -0.022 0.000 0.932 178 Q CA 0.899 56.608 55.803 -0.157 0.000 0.916 178 Q CB 0.711 29.375 28.738 -0.123 0.000 1.024 178 Q HN 0.597 nan 8.270 nan 0.000 0.504 179 V N 1.034 120.954 119.914 0.010 0.000 2.623 179 V HA 0.225 4.340 4.120 -0.008 0.000 0.304 179 V C -1.320 174.983 176.094 0.349 0.000 1.054 179 V CA -0.907 61.481 62.300 0.147 0.000 0.882 179 V CB 1.835 33.709 31.823 0.084 0.000 1.002 179 V HN 0.123 nan 8.190 nan 0.000 0.424 180 H N 3.533 122.760 119.070 0.261 0.000 2.786 180 H HA 0.795 5.346 4.556 -0.008 0.000 0.284 180 H C -1.168 174.262 175.328 0.171 0.000 1.104 180 H CA -0.273 55.959 56.048 0.308 0.000 1.339 180 H CB 1.336 31.294 29.762 0.327 0.000 1.427 180 H HN 0.502 nan 8.280 nan 0.000 0.497 181 V N 3.806 123.725 119.914 0.008 0.000 3.181 181 V HA 0.780 4.895 4.120 -0.008 0.000 0.308 181 V C -1.065 174.929 176.094 -0.166 0.000 1.214 181 V CA -0.129 62.108 62.300 -0.106 0.000 1.053 181 V CB 2.510 34.300 31.823 -0.055 0.000 1.069 181 V HN 0.800 nan 8.190 nan 0.000 0.441 182 T N 1.413 115.852 114.554 -0.192 0.000 2.821 182 T HA 0.436 4.781 4.350 -0.008 0.000 0.306 182 T C -1.880 172.656 174.700 -0.274 0.000 1.313 182 T CA -0.283 61.692 62.100 -0.209 0.000 1.012 182 T CB 1.660 70.467 68.868 -0.102 0.000 1.298 182 T HN 1.037 nan 8.240 nan 0.000 0.502 183 D N 1.399 121.642 120.400 -0.262 0.000 2.387 183 D HA 0.209 4.844 4.640 -0.008 0.000 0.255 183 D C 0.670 176.811 176.300 -0.265 0.000 1.081 183 D CA -0.491 53.355 54.000 -0.256 0.000 0.994 183 D CB 0.737 41.458 40.800 -0.131 0.000 1.127 183 D HN 0.493 nan 8.370 nan 0.000 0.513 184 Y N 0.474 120.666 120.300 -0.180 0.000 2.114 184 Y HA -0.275 4.270 4.550 -0.008 0.000 0.282 184 Y C 3.038 178.801 175.900 -0.228 0.000 1.165 184 Y CA 1.962 59.907 58.100 -0.257 0.000 1.148 184 Y CB -0.923 37.446 38.460 -0.151 0.000 0.972 184 Y HN 0.546 nan 8.280 nan 0.000 0.504 185 S N -0.115 115.616 115.700 0.053 0.000 2.356 185 S HA -0.209 4.256 4.470 -0.008 0.000 0.223 185 S C 1.921 176.513 174.600 -0.015 0.000 1.032 185 S CA 1.476 59.691 58.200 0.025 0.000 1.005 185 S CB -0.657 62.581 63.200 0.064 0.000 0.867 185 S HN 0.450 nan 8.310 nan 0.000 0.449 186 N N 2.330 121.007 118.700 -0.037 0.000 2.188 186 N HA 0.066 4.802 4.740 -0.008 0.000 0.184 186 N C 2.029 177.527 175.510 -0.019 0.000 1.018 186 N CA 1.409 54.448 53.050 -0.018 0.000 0.858 186 N CB -0.777 37.697 38.487 -0.021 0.000 0.989 186 N HN 0.634 nan 8.380 nan 0.000 0.426 187 A N 0.909 123.632 122.820 -0.162 0.000 1.933 187 A HA -0.130 4.185 4.320 -0.008 0.000 0.218 187 A C 2.368 179.841 177.584 -0.186 0.000 1.175 187 A CA 1.942 53.803 52.037 -0.294 0.000 0.628 187 A CB -0.712 17.667 19.000 -1.036 0.000 0.814 187 A HN 0.458 nan 8.150 nan 0.000 0.444 188 S N -0.483 115.129 115.700 -0.147 0.000 2.442 188 S HA -0.117 4.348 4.470 -0.008 0.000 0.236 188 S C 1.635 176.252 174.600 0.030 0.000 1.007 188 S CA 0.932 59.149 58.200 0.028 0.000 0.965 188 S CB -0.306 62.913 63.200 0.033 0.000 0.773 188 S HN 0.504 nan 8.310 nan 0.000 0.504 189 R N 1.521 122.050 120.500 0.048 0.000 2.310 189 R HA 0.128 4.463 4.340 -0.008 0.000 0.202 189 R C 2.113 178.507 176.300 0.158 0.000 0.933 189 R CA 1.108 57.260 56.100 0.086 0.000 1.054 189 R CB -1.358 29.004 30.300 0.103 0.000 0.985 189 R HN 0.820 nan 8.270 nan 0.000 0.489 190 T N -2.629 112.035 114.554 0.183 0.000 3.043 190 T HA 0.021 4.366 4.350 -0.008 0.000 0.263 190 T C 1.328 176.123 174.700 0.159 0.000 1.094 190 T CA 0.495 62.746 62.100 0.252 0.000 1.127 190 T CB -0.002 69.111 68.868 0.407 0.000 0.905 190 T HN 0.229 nan 8.240 nan 0.000 0.490 191 M N -0.483 119.152 119.600 0.059 0.000 2.939 191 M HA -0.157 4.318 4.480 -0.008 0.000 0.202 191 M C -0.306 176.039 176.300 0.073 0.000 0.592 191 M CA 0.616 55.904 55.300 -0.020 0.000 0.749 191 M CB -1.441 31.135 32.600 -0.040 0.000 2.692 191 M HN 0.423 nan 8.290 nan 0.000 0.382 192 L N -0.953 120.389 121.223 0.200 0.000 2.966 192 L HA 0.278 4.613 4.340 -0.008 0.000 0.262 192 L C 0.050 177.204 176.870 0.472 0.000 1.165 192 L CA -0.213 54.784 54.840 0.262 0.000 0.978 192 L CB 0.586 42.777 42.059 0.220 0.000 1.337 192 L HN 0.369 nan 8.230 nan 0.000 0.563 193 Y N 1.279 121.708 120.300 0.216 0.000 2.352 193 Y HA 0.369 4.914 4.550 -0.008 0.000 0.339 193 Y C 0.087 175.978 175.900 -0.015 0.000 0.992 193 Y CA -1.080 57.052 58.100 0.054 0.000 1.100 193 Y CB 1.133 39.482 38.460 -0.184 0.000 1.192 193 Y HN -0.097 nan 8.280 nan 0.000 0.458 194 N N 6.796 125.227 118.700 -0.448 0.000 2.401 194 N HA 0.061 4.796 4.740 -0.008 0.000 0.255 194 N C 0.872 176.113 175.510 -0.450 0.000 1.110 194 N CA 0.037 52.898 53.050 -0.315 0.000 0.949 194 N CB 0.574 38.922 38.487 -0.231 0.000 1.110 194 N HN 0.931 nan 8.380 nan 0.000 0.490 195 I N 1.068 121.510 120.570 -0.213 0.000 3.291 195 I HA -0.008 4.157 4.170 -0.008 0.000 0.279 195 I C 0.375 176.353 176.117 -0.231 0.000 1.294 195 I CA 0.542 61.748 61.300 -0.158 0.000 1.428 195 I CB -0.169 37.783 38.000 -0.079 0.000 1.070 195 I HN 0.397 nan 8.210 nan 0.000 0.478 196 H N 1.543 120.557 119.070 -0.093 0.000 2.406 196 H HA 0.197 4.749 4.556 -0.008 0.000 0.304 196 H C 1.751 177.017 175.328 -0.103 0.000 1.042 196 H CA 0.824 56.816 56.048 -0.094 0.000 1.360 196 H CB 0.100 29.783 29.762 -0.132 0.000 1.448 196 H HN 0.175 nan 8.280 nan 0.000 0.553 197 K N 0.871 121.258 120.400 -0.021 0.000 2.366 197 K HA 0.103 4.418 4.320 -0.008 0.000 0.198 197 K C -0.232 176.285 176.600 -0.139 0.000 1.044 197 K CA 0.208 56.450 56.287 -0.075 0.000 0.973 197 K CB 0.507 32.954 32.500 -0.088 0.000 0.767 197 K HN 0.138 nan 8.250 nan 0.000 0.475 198 L N 2.090 123.163 121.223 -0.250 0.000 3.664 198 L HA -0.278 4.057 4.340 -0.008 0.000 0.560 198 L C -0.703 175.962 176.870 -0.342 0.000 1.285 198 L CA 0.575 55.248 54.840 -0.278 0.000 0.864 198 L CB -1.795 40.236 42.059 -0.046 0.000 1.512 198 L HN 0.463 nan 8.230 nan 0.000 0.853 199 E N -1.415 118.295 120.200 -0.815 0.000 2.396 199 E HA 0.316 4.661 4.350 -0.008 0.000 0.280 199 E C -1.029 175.256 176.600 -0.524 0.000 1.065 199 E CA -1.164 54.952 56.400 -0.474 0.000 0.831 199 E CB 0.494 30.106 29.700 -0.146 0.000 1.272 199 E HN 0.152 nan 8.360 nan 0.000 0.443 200 W N 1.407 122.716 121.300 0.015 0.000 2.257 200 W HA 0.157 4.812 4.660 -0.008 0.000 0.337 200 W C 0.299 176.796 176.519 -0.036 0.000 1.321 200 W CA 0.346 57.736 57.345 0.076 0.000 1.267 200 W CB 0.420 29.956 29.460 0.127 0.000 1.187 200 W HN 0.544 nan 8.180 nan 0.000 0.565 201 D N 2.454 122.981 120.400 0.211 0.000 2.339 201 D HA -0.001 4.634 4.640 -0.008 0.000 0.241 201 D C 1.213 177.561 176.300 0.080 0.000 1.183 201 D CA -0.080 53.970 54.000 0.083 0.000 0.859 201 D CB 0.976 41.799 40.800 0.038 0.000 1.067 201 D HN 0.262 nan 8.370 nan 0.000 0.484 202 Q N 2.499 122.333 119.800 0.056 0.000 2.135 202 Q HA -0.208 4.127 4.340 -0.008 0.000 0.204 202 Q C 1.468 177.471 176.000 0.004 0.000 0.981 202 Q CA 1.141 56.962 55.803 0.030 0.000 0.856 202 Q CB -0.007 28.746 28.738 0.024 0.000 0.902 202 Q HN 0.738 nan 8.270 nan 0.000 0.425 203 E N 0.216 120.417 120.200 0.001 0.000 2.077 203 E HA -0.162 4.183 4.350 -0.008 0.000 0.193 203 E C 1.992 178.572 176.600 -0.034 0.000 0.989 203 E CA 0.832 57.223 56.400 -0.014 0.000 0.800 203 E CB -0.032 29.663 29.700 -0.008 0.000 0.746 203 E HN 0.334 nan 8.360 nan 0.000 0.452 204 I N 0.671 121.226 120.570 -0.025 0.000 2.286 204 I HA -0.246 3.919 4.170 -0.008 0.000 0.245 204 I C 2.363 178.446 176.117 -0.056 0.000 1.104 204 I CA 0.611 61.884 61.300 -0.046 0.000 1.397 204 I CB -0.192 37.800 38.000 -0.013 0.000 1.072 204 I HN 0.188 nan 8.210 nan 0.000 0.417 205 L N 0.480 121.681 121.223 -0.036 0.000 2.042 205 L HA -0.254 4.081 4.340 -0.008 0.000 0.210 205 L C 2.041 178.870 176.870 -0.069 0.000 1.076 205 L CA 1.546 56.348 54.840 -0.063 0.000 0.749 205 L CB -0.735 41.292 42.059 -0.053 0.000 0.893 205 L HN 0.235 nan 8.230 nan 0.000 0.432 206 D N -0.183 120.185 120.400 -0.053 0.000 2.117 206 D HA -0.174 4.461 4.640 -0.008 0.000 0.198 206 D C 1.972 178.233 176.300 -0.065 0.000 0.982 206 D CA 0.776 54.745 54.000 -0.051 0.000 0.828 206 D CB -0.129 40.650 40.800 -0.035 0.000 0.967 206 D HN 0.074 nan 8.370 nan 0.000 0.464 207 L N 0.119 121.290 121.223 -0.086 0.000 2.079 207 L HA -0.062 4.273 4.340 -0.008 0.000 0.210 207 L C 1.481 178.284 176.870 -0.111 0.000 1.081 207 L CA 1.645 56.409 54.840 -0.126 0.000 0.752 207 L CB -0.199 41.727 42.059 -0.223 0.000 0.896 207 L HN 0.086 nan 8.230 nan 0.000 0.433 208 L N -0.549 120.614 121.223 -0.100 0.000 2.607 208 L HA 0.145 4.480 4.340 -0.008 0.000 0.228 208 L C 0.622 177.441 176.870 -0.084 0.000 1.123 208 L CA 0.133 54.920 54.840 -0.088 0.000 0.890 208 L CB -0.432 41.572 42.059 -0.092 0.000 1.103 208 L HN 0.424 nan 8.230 nan 0.000 0.468 209 N N 1.657 120.310 118.700 -0.079 0.000 2.714 209 N HA -0.233 4.502 4.740 -0.008 0.000 0.253 209 N C -0.645 174.810 175.510 -0.092 0.000 1.024 209 N CA 0.502 53.507 53.050 -0.075 0.000 0.726 209 N CB -1.190 37.259 38.487 -0.065 0.000 0.908 209 N HN 0.360 nan 8.380 nan 0.000 0.542 210 I N 0.867 121.371 120.570 -0.110 0.000 2.328 210 I HA 0.321 4.486 4.170 -0.008 0.000 0.287 210 I C -1.902 174.132 176.117 -0.138 0.000 1.012 210 I CA -2.069 59.146 61.300 -0.143 0.000 1.195 210 I CB 1.464 39.347 38.000 -0.194 0.000 1.350 210 I HN 0.025 nan 8.210 nan 0.000 0.464 211 P HA 0.004 nan 4.420 nan 0.000 0.267 211 P C 0.809 178.026 177.300 -0.138 0.000 1.205 211 P CA 0.008 63.042 63.100 -0.111 0.000 0.765 211 P CB 0.717 32.358 31.700 -0.098 0.000 0.828 212 S N 1.384 117.015 115.700 -0.115 0.000 2.469 212 S HA -0.159 4.306 4.470 -0.008 0.000 0.238 212 S C 1.706 176.233 174.600 -0.121 0.000 0.998 212 S CA 1.254 59.374 58.200 -0.134 0.000 0.957 212 S CB -1.158 62.004 63.200 -0.063 0.000 0.764 212 S HN 0.493 nan 8.310 nan 0.000 0.514 213 S N 1.582 117.228 115.700 -0.089 0.000 2.474 213 S HA 0.060 4.525 4.470 -0.008 0.000 0.235 213 S C 1.724 176.269 174.600 -0.091 0.000 0.997 213 S CA 0.874 59.034 58.200 -0.067 0.000 0.949 213 S CB -0.723 62.443 63.200 -0.057 0.000 0.766 213 S HN 0.584 nan 8.310 nan 0.000 0.517 214 M N 0.768 120.288 119.600 -0.133 0.000 2.447 214 M HA 0.267 4.742 4.480 -0.008 0.000 0.264 214 M C 0.043 176.300 176.300 -0.071 0.000 1.095 214 M CA 0.428 55.641 55.300 -0.146 0.000 1.125 214 M CB -0.307 32.200 32.600 -0.156 0.000 1.389 214 M HN 0.253 nan 8.290 nan 0.000 0.459 215 L N 2.614 123.737 121.223 -0.166 0.000 2.380 215 L HA 0.253 4.588 4.340 -0.008 0.000 0.273 215 L C -1.989 174.817 176.870 -0.107 0.000 1.138 215 L CA -1.902 52.768 54.840 -0.283 0.000 0.832 215 L CB -0.275 41.246 42.059 -0.896 0.000 1.124 215 L HN -0.095 nan 8.230 nan 0.000 0.454 216 P HA 0.190 nan 4.420 nan 0.000 0.278 216 P C -0.987 176.372 177.300 0.100 0.000 1.258 216 P CA -0.695 62.137 63.100 -0.445 0.000 0.811 216 P CB 0.825 31.986 31.700 -0.898 0.000 1.063 217 E N -0.214 120.011 120.200 0.042 0.000 2.373 217 E HA 0.269 4.614 4.350 -0.008 0.000 0.267 217 E C -0.463 176.159 176.600 0.037 0.000 1.032 217 E CA -0.626 55.845 56.400 0.118 0.000 0.889 217 E CB 0.621 30.367 29.700 0.076 0.000 0.984 217 E HN 0.153 nan 8.360 nan 0.000 0.425 218 V N 3.666 123.566 119.914 -0.024 0.000 2.394 218 V HA 0.268 4.383 4.120 -0.008 0.000 0.282 218 V C 0.196 176.111 176.094 -0.298 0.000 1.031 218 V CA -0.451 61.705 62.300 -0.240 0.000 0.881 218 V CB 1.066 32.621 31.823 -0.446 0.000 0.982 218 V HN 0.588 nan 8.190 nan 0.000 0.451 219 K N 1.783 121.964 120.400 -0.365 0.000 2.261 219 K HA 0.637 4.952 4.320 -0.008 0.000 0.242 219 K C 0.147 176.374 176.600 -0.621 0.000 1.083 219 K CA -0.636 55.446 56.287 -0.341 0.000 0.880 219 K CB 2.014 34.524 32.500 0.017 0.000 1.353 219 K HN 0.734 nan 8.250 nan 0.000 0.486 220 S N -0.392 115.106 115.700 -0.336 0.000 2.617 220 S HA 0.106 4.571 4.470 -0.008 0.000 0.259 220 S C 0.589 175.219 174.600 0.049 0.000 1.301 220 S CA -0.371 57.747 58.200 -0.137 0.000 0.984 220 S CB 0.384 63.636 63.200 0.087 0.000 0.954 220 S HN 0.553 nan 8.310 nan 0.000 0.572 221 N N 0.093 118.869 118.700 0.127 0.000 2.412 221 N HA 0.043 4.778 4.740 -0.008 0.000 0.184 221 N C -0.227 175.322 175.510 0.064 0.000 1.101 221 N CA 0.331 53.449 53.050 0.113 0.000 0.881 221 N CB 0.405 38.937 38.487 0.075 0.000 0.969 221 N HN 0.525 nan 8.380 nan 0.000 0.459 222 S N 0.864 116.569 115.700 0.009 0.000 2.496 222 S HA 0.211 4.676 4.470 -0.008 0.000 0.221 222 S C -1.273 173.238 174.600 -0.149 0.000 1.260 222 S CA -0.648 57.512 58.200 -0.067 0.000 1.181 222 S CB 0.079 63.245 63.200 -0.055 0.000 1.136 222 S HN 0.365 nan 8.310 nan 0.000 0.467 223 E N 0.982 120.968 120.200 -0.357 0.000 2.392 223 E HA 0.314 4.659 4.350 -0.008 0.000 0.281 223 E C -1.667 174.506 176.600 -0.713 0.000 1.088 223 E CA -1.126 55.022 56.400 -0.419 0.000 0.850 223 E CB 0.600 30.098 29.700 -0.335 0.000 1.267 223 E HN 0.160 nan 8.360 nan 0.000 0.438 224 V N 3.082 122.727 119.914 -0.449 0.000 2.415 224 V HA 0.021 4.136 4.120 -0.008 0.000 0.267 224 V C -0.003 175.854 176.094 -0.395 0.000 1.042 224 V CA 0.222 62.280 62.300 -0.404 0.000 1.000 224 V CB -0.713 30.972 31.823 -0.229 0.000 1.015 224 V HN 0.649 nan 8.190 nan 0.000 0.478 225 Y N 3.507 123.755 120.300 -0.086 0.000 2.517 225 Y HA 0.448 4.993 4.550 -0.008 0.000 0.281 225 Y C 1.499 177.373 175.900 -0.043 0.000 1.125 225 Y CA 0.685 58.750 58.100 -0.058 0.000 1.283 225 Y CB 0.316 38.741 38.460 -0.058 0.000 1.042 225 Y HN 0.797 nan 8.280 nan 0.000 0.547 226 G N -1.560 107.263 108.800 0.039 0.000 2.345 226 G HA2 0.237 4.193 3.960 -0.008 0.000 0.285 226 G HA3 0.237 4.193 3.960 -0.008 0.000 0.285 226 G C -2.117 172.742 174.900 -0.069 0.000 1.297 226 G CA -1.065 44.068 45.100 0.055 0.000 0.875 226 G HN 0.065 nan 8.290 nan 0.000 0.506 227 H N -0.438 118.596 119.070 -0.061 0.000 2.747 227 H HA 0.695 5.246 4.556 -0.008 0.000 0.371 227 H C 0.631 175.882 175.328 -0.128 0.000 1.161 227 H CA 0.257 56.248 56.048 -0.095 0.000 1.167 227 H CB 1.748 31.460 29.762 -0.084 0.000 1.732 227 H HN 0.753 nan 8.280 nan 0.000 0.544 228 T N 0.340 114.859 114.554 -0.059 0.000 2.900 228 T HA 0.231 4.576 4.350 -0.008 0.000 0.307 228 T C 0.375 175.001 174.700 -0.124 0.000 1.065 228 T CA -0.985 61.046 62.100 -0.115 0.000 1.105 228 T CB 0.550 69.334 68.868 -0.140 0.000 0.979 228 T HN 0.311 nan 8.240 nan 0.000 0.544 229 R N 2.318 122.664 120.500 -0.257 0.000 2.340 229 R HA 0.199 4.534 4.340 -0.008 0.000 0.300 229 R C 1.863 177.898 176.300 -0.441 0.000 1.069 229 R CA 0.178 56.005 56.100 -0.455 0.000 0.984 229 R CB 0.875 30.650 30.300 -0.874 0.000 1.003 229 R HN 1.019 nan 8.270 nan 0.000 0.459 230 S N 2.193 117.728 115.700 -0.276 0.000 2.462 230 S HA -0.216 4.249 4.470 -0.008 0.000 0.243 230 S C 1.404 175.975 174.600 -0.050 0.000 1.003 230 S CA 1.363 59.515 58.200 -0.080 0.000 0.970 230 S CB -0.467 62.740 63.200 0.012 0.000 0.762 230 S HN 0.765 nan 8.310 nan 0.000 0.510 231 Y N -0.970 119.322 120.300 -0.014 0.000 2.458 231 Y HA 0.604 5.149 4.550 -0.008 0.000 0.256 231 Y C 1.917 177.777 175.900 -0.067 0.000 1.159 231 Y CA -0.805 57.264 58.100 -0.052 0.000 1.261 231 Y CB 0.047 38.480 38.460 -0.046 0.000 1.119 231 Y HN 0.026 nan 8.280 nan 0.000 0.524 232 R N -0.180 120.203 120.500 -0.195 0.000 2.365 232 R HA 0.227 4.562 4.340 -0.008 0.000 0.223 232 R C -0.790 175.550 176.300 0.067 0.000 0.899 232 R CA 0.004 56.089 56.100 -0.026 0.000 1.059 232 R CB 0.068 30.313 30.300 -0.091 0.000 1.086 232 R HN 0.422 nan 8.270 nan 0.000 0.522 233 F N 0.389 120.241 119.950 -0.164 0.000 2.566 233 F HA 0.189 4.711 4.527 -0.008 0.000 0.347 233 F C -0.639 175.155 175.800 -0.009 0.000 1.515 233 F CA -0.783 57.194 58.000 -0.039 0.000 1.103 233 F CB 0.105 39.141 39.000 0.061 0.000 1.385 233 F HN 0.014 nan 8.300 nan 0.000 0.560 234 Y N 0.705 120.926 120.300 -0.132 0.000 3.152 234 Y HA -0.250 4.295 4.550 -0.008 0.000 0.212 234 Y C 1.468 177.287 175.900 -0.135 0.000 1.198 234 Y CA 1.122 59.109 58.100 -0.190 0.000 1.220 234 Y CB -1.454 36.778 38.460 -0.380 0.000 1.326 234 Y HN 0.700 nan 8.280 nan 0.000 0.562 235 G N -2.050 106.753 108.800 0.006 0.000 2.213 235 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.226 235 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.226 235 G C 0.110 175.041 174.900 0.052 0.000 0.992 235 G CA 0.006 45.122 45.100 0.027 0.000 0.632 235 G HN 0.560 nan 8.290 nan 0.000 0.511 236 S N 0.108 115.878 115.700 0.116 0.000 2.566 236 S HA 0.603 5.068 4.470 -0.008 0.000 0.298 236 S C -0.594 174.086 174.600 0.134 0.000 1.083 236 S CA -0.658 57.622 58.200 0.134 0.000 0.978 236 S CB 2.054 65.358 63.200 0.172 0.000 1.073 236 S HN 0.347 nan 8.310 nan 0.000 0.491 237 E N 1.647 121.891 120.200 0.073 0.000 2.014 237 E HA 0.407 4.752 4.350 -0.008 0.000 0.275 237 E C -1.152 175.508 176.600 0.100 0.000 0.997 237 E CA -0.308 56.122 56.400 0.051 0.000 0.804 237 E CB 0.926 30.631 29.700 0.008 0.000 1.090 237 E HN 0.187 nan 8.360 nan 0.000 0.401 238 V N 4.861 124.774 119.914 -0.003 0.000 2.628 238 V HA 0.327 4.442 4.120 -0.008 0.000 0.306 238 V C -2.271 173.674 176.094 -0.248 0.000 1.045 238 V CA -2.542 59.699 62.300 -0.098 0.000 0.905 238 V CB 1.788 33.431 31.823 -0.301 0.000 0.997 238 V HN 0.529 nan 8.190 nan 0.000 0.436 239 P HA 0.251 nan 4.420 nan 0.000 0.268 239 P C -0.667 176.420 177.300 -0.355 0.000 1.204 239 P CA 0.168 62.884 63.100 -0.639 0.000 0.768 239 P CB 0.364 31.777 31.700 -0.478 0.000 0.842 240 I N 2.524 122.928 120.570 -0.276 0.000 2.306 240 I HA 0.367 4.532 4.170 -0.008 0.000 0.288 240 I C 0.884 176.992 176.117 -0.014 0.000 1.036 240 I CA -0.107 61.141 61.300 -0.087 0.000 1.221 240 I CB 1.119 39.118 38.000 -0.003 0.000 1.385 240 I HN 0.375 nan 8.210 nan 0.000 0.472 241 A N 4.785 127.587 122.820 -0.030 0.000 2.551 241 A HA 0.599 4.914 4.320 -0.008 0.000 0.252 241 A C 0.688 178.260 177.584 -0.020 0.000 1.199 241 A CA -0.067 51.889 52.037 -0.134 0.000 0.972 241 A CB 0.541 19.446 19.000 -0.158 0.000 1.153 241 A HN 0.682 nan 8.150 nan 0.000 0.559 242 G N -0.263 108.640 108.800 0.172 0.000 2.662 242 G HA2 0.586 4.541 3.960 -0.008 0.000 0.302 242 G HA3 0.586 4.541 3.960 -0.008 0.000 0.302 242 G C -1.146 173.876 174.900 0.204 0.000 1.389 242 G CA -0.426 44.772 45.100 0.164 0.000 0.998 242 G HN 0.254 nan 8.290 nan 0.000 0.502 243 M N 1.800 121.494 119.600 0.157 0.000 2.322 243 M HA 0.702 5.177 4.480 -0.008 0.000 0.285 243 M C -1.293 175.006 176.300 -0.002 0.000 1.119 243 M CA -0.222 55.089 55.300 0.018 0.000 0.953 243 M CB 2.151 34.634 32.600 -0.196 0.000 1.701 243 M HN 1.312 nan 8.290 nan 0.000 0.479 244 A N 2.737 125.551 122.820 -0.009 0.000 2.599 244 A HA 0.716 5.032 4.320 -0.008 0.000 0.294 244 A C -0.568 177.023 177.584 0.013 0.000 1.055 244 A CA -0.333 51.707 52.037 0.005 0.000 0.683 244 A CB 0.690 19.694 19.000 0.007 0.000 1.278 244 A HN 1.111 nan 8.150 nan 0.000 0.412 245 G N 0.460 109.270 108.800 0.015 0.000 2.484 245 G HA2 0.346 4.301 3.960 -0.008 0.000 0.235 245 G HA3 0.346 4.301 3.960 -0.008 0.000 0.235 245 G C 0.567 175.468 174.900 0.003 0.000 1.282 245 G CA 0.613 45.715 45.100 0.003 0.000 0.857 245 G HN 0.999 nan 8.290 nan 0.000 0.571 246 D N 0.848 121.239 120.400 -0.014 0.000 2.123 246 D HA -0.191 4.444 4.640 -0.008 0.000 0.196 246 D C 1.879 178.173 176.300 -0.009 0.000 0.992 246 D CA 1.305 55.305 54.000 -0.001 0.000 0.833 246 D CB -0.181 40.623 40.800 0.006 0.000 0.954 246 D HN 0.354 nan 8.370 nan 0.000 0.455 247 Q N 0.003 119.761 119.800 -0.070 0.000 2.119 247 Q HA -0.087 4.248 4.340 -0.008 0.000 0.201 247 Q C 2.264 178.292 176.000 0.047 0.000 0.972 247 Q CA 1.214 56.997 55.803 -0.034 0.000 0.847 247 Q CB -0.389 28.278 28.738 -0.118 0.000 0.903 247 Q HN 0.488 nan 8.270 nan 0.000 0.433 248 Q N 0.179 120.017 119.800 0.063 0.000 2.172 248 Q HA 0.047 4.382 4.340 -0.008 0.000 0.200 248 Q C 1.957 178.050 176.000 0.154 0.000 0.964 248 Q CA 1.347 57.235 55.803 0.141 0.000 0.855 248 Q CB -0.257 28.573 28.738 0.154 0.000 0.918 248 Q HN 0.407 nan 8.270 nan 0.000 0.444 249 A N 0.532 123.410 122.820 0.095 0.000 1.969 249 A HA -0.068 4.247 4.320 -0.008 0.000 0.218 249 A C 2.205 179.855 177.584 0.110 0.000 1.169 249 A CA 1.518 53.609 52.037 0.090 0.000 0.635 249 A CB -0.790 18.242 19.000 0.053 0.000 0.810 249 A HN 0.376 nan 8.150 nan 0.000 0.445 250 A N -0.437 122.432 122.820 0.083 0.000 1.898 250 A HA 0.004 4.320 4.320 -0.008 0.000 0.216 250 A C 2.105 179.725 177.584 0.061 0.000 1.181 250 A CA 1.588 53.663 52.037 0.062 0.000 0.620 250 A CB -0.622 18.412 19.000 0.056 0.000 0.819 250 A HN 0.627 nan 8.150 nan 0.000 0.442 251 L N -1.691 119.588 121.223 0.094 0.000 2.012 251 L HA -0.138 4.198 4.340 -0.008 0.000 0.210 251 L C 2.204 179.097 176.870 0.038 0.000 1.073 251 L CA 2.188 57.079 54.840 0.085 0.000 0.748 251 L CB -0.635 41.529 42.059 0.176 0.000 0.891 251 L HN 0.409 nan 8.230 nan 0.000 0.431 252 F N 0.005 119.925 119.950 -0.050 0.000 2.186 252 F HA -0.013 4.509 4.527 -0.008 0.000 0.299 252 F C 2.228 177.998 175.800 -0.049 0.000 1.090 252 F CA 1.511 59.459 58.000 -0.086 0.000 1.307 252 F CB -0.711 38.231 39.000 -0.096 0.000 1.019 252 F HN 0.146 nan 8.300 nan 0.000 0.489 253 G N -1.013 107.858 108.800 0.119 0.000 2.471 253 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.219 253 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.219 253 G C 1.422 176.279 174.900 -0.073 0.000 1.125 253 G CA 0.314 45.420 45.100 0.011 0.000 0.775 253 G HN 0.305 nan 8.290 nan 0.000 0.548 254 Q N -0.755 118.965 119.800 -0.133 0.000 2.451 254 Q HA 0.211 4.547 4.340 -0.008 0.000 0.206 254 Q C 1.169 176.962 176.000 -0.345 0.000 0.947 254 Q CA -0.016 55.686 55.803 -0.167 0.000 0.937 254 Q CB 0.012 28.681 28.738 -0.115 0.000 1.025 254 Q HN 0.578 nan 8.270 nan 0.000 0.511 255 M N -0.732 118.489 119.600 -0.633 0.000 2.732 255 M HA -0.220 4.255 4.480 -0.008 0.000 0.207 255 M C -0.204 175.328 176.300 -1.279 0.000 0.513 255 M CA 0.530 55.007 55.300 -1.373 0.000 0.652 255 M CB -1.468 30.659 32.600 -0.788 0.000 2.410 255 M HN 0.121 nan 8.290 nan 0.000 0.660 256 A N -0.114 122.227 122.820 -0.798 0.000 3.091 256 A HA 0.481 4.796 4.320 -0.008 0.000 0.264 256 A C 0.450 177.882 177.584 -0.253 0.000 1.673 256 A CA -0.312 51.495 52.037 -0.384 0.000 1.362 256 A CB -0.728 18.181 19.000 -0.152 0.000 1.137 256 A HN 0.477 nan 8.150 nan 0.000 0.617 257 F N 0.275 120.161 119.950 -0.107 0.000 2.743 257 F HA 0.129 4.652 4.527 -0.008 0.000 0.297 257 F C 1.061 176.829 175.800 -0.053 0.000 1.131 257 F CA 0.112 58.054 58.000 -0.096 0.000 1.426 257 F CB -0.082 38.789 39.000 -0.215 0.000 1.116 257 F HN 0.428 nan 8.300 nan 0.000 0.583 258 E N 0.383 120.653 120.200 0.116 0.000 2.212 258 E HA 0.205 4.550 4.350 -0.008 0.000 0.270 258 E C -0.301 176.348 176.600 0.082 0.000 0.956 258 E CA -1.105 55.350 56.400 0.092 0.000 0.825 258 E CB 1.579 31.318 29.700 0.065 0.000 1.167 258 E HN -0.094 nan 8.360 nan 0.000 0.400 259 K N 0.641 121.096 120.400 0.091 0.000 2.491 259 K HA -0.017 4.298 4.320 -0.008 0.000 0.279 259 K C 0.664 177.298 176.600 0.056 0.000 1.026 259 K CA 1.309 57.646 56.287 0.083 0.000 1.070 259 K CB -0.139 32.409 32.500 0.081 0.000 0.887 259 K HN 0.783 nan 8.250 nan 0.000 0.481 260 G N 3.555 112.386 108.800 0.053 0.000 2.254 260 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.225 260 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.225 260 G C 0.158 175.074 174.900 0.026 0.000 1.003 260 G CA -0.009 45.112 45.100 0.036 0.000 0.622 260 G HN 0.579 nan 8.290 nan 0.000 0.507 261 M N 1.158 120.771 119.600 0.022 0.000 2.238 261 M HA 0.546 5.021 4.480 -0.008 0.000 0.350 261 M C 0.288 176.595 176.300 0.011 0.000 1.321 261 M CA 0.591 55.891 55.300 0.000 0.000 1.097 261 M CB 1.013 33.596 32.600 -0.030 0.000 1.713 261 M HN 0.377 nan 8.290 nan 0.000 0.455 262 I N 3.737 124.308 120.570 0.002 0.000 2.730 262 I HA 0.655 4.820 4.170 -0.008 0.000 0.298 262 I C -1.277 174.840 176.117 0.002 0.000 1.089 262 I CA -0.737 60.570 61.300 0.012 0.000 1.041 262 I CB 1.937 39.946 38.000 0.014 0.000 1.235 262 I HN 0.714 nan 8.210 nan 0.000 0.423 263 K N 4.046 124.450 120.400 0.007 0.000 2.495 263 K HA 0.589 4.904 4.320 -0.008 0.000 0.268 263 K C -1.681 174.906 176.600 -0.022 0.000 1.008 263 K CA -0.780 55.506 56.287 -0.001 0.000 0.882 263 K CB 1.248 33.749 32.500 0.001 0.000 1.443 263 K HN 0.415 nan 8.250 nan 0.000 0.447 264 N N -0.401 118.264 118.700 -0.058 0.000 2.310 264 N HA 0.462 5.197 4.740 -0.008 0.000 0.292 264 N C -1.742 173.619 175.510 -0.248 0.000 1.049 264 N CA -0.376 52.554 53.050 -0.201 0.000 0.849 264 N CB 2.375 40.670 38.487 -0.319 0.000 1.532 264 N HN 0.682 nan 8.380 nan 0.000 0.479 265 T N 3.339 117.751 114.554 -0.237 0.000 2.770 265 T HA 0.354 4.699 4.350 -0.008 0.000 0.283 265 T C -0.883 173.707 174.700 -0.184 0.000 0.988 265 T CA -0.172 61.870 62.100 -0.097 0.000 0.957 265 T CB 0.082 68.987 68.868 0.061 0.000 0.930 265 T HN 0.260 nan 8.240 nan 0.000 0.443 266 Y N 2.204 122.546 120.300 0.071 0.000 2.454 266 Y HA 0.601 5.148 4.550 -0.006 0.000 0.345 266 Y C 0.986 176.944 175.900 0.096 0.000 0.970 266 Y CA -0.289 57.844 58.100 0.055 0.000 1.204 266 Y CB 1.073 39.541 38.460 0.013 0.000 1.122 266 Y HN 0.887 nan 8.280 nan 0.000 0.514 267 G N 0.498 109.444 108.800 0.244 0.000 3.265 267 G HA2 0.084 4.039 3.960 -0.008 0.000 0.171 267 G HA3 0.084 4.039 3.960 -0.008 0.000 0.171 267 G C 0.689 175.749 174.900 0.266 0.000 1.110 267 G CA -0.223 45.024 45.100 0.245 0.000 0.855 267 G HN 0.307 nan 8.290 nan 0.000 0.658 268 T N 0.417 115.173 114.554 0.335 0.000 2.720 268 T HA 0.175 4.520 4.350 -0.008 0.000 0.268 268 T C 1.117 176.065 174.700 0.413 0.000 1.037 268 T CA 1.750 64.084 62.100 0.388 0.000 1.144 268 T CB -0.419 68.762 68.868 0.521 0.000 0.864 268 T HN 0.755 nan 8.240 nan 0.000 0.444 269 G N -0.616 108.452 108.800 0.447 0.000 2.816 269 G HA2 0.693 4.648 3.960 -0.008 0.000 0.288 269 G HA3 0.693 4.648 3.960 -0.008 0.000 0.288 269 G C -1.727 173.096 174.900 -0.128 0.000 1.334 269 G CA -0.377 44.830 45.100 0.178 0.000 0.978 269 G HN 0.394 nan 8.290 nan 0.000 0.493 270 A N -0.591 121.855 122.820 -0.623 0.000 2.371 270 A HA 0.827 5.142 4.320 -0.008 0.000 0.311 270 A C -1.687 175.293 177.584 -1.008 0.000 1.068 270 A CA -0.564 51.135 52.037 -0.562 0.000 0.744 270 A CB 0.882 19.650 19.000 -0.387 0.000 1.239 270 A HN 0.540 nan 8.150 nan 0.000 0.435 271 F N 1.958 121.794 119.950 -0.189 0.000 2.539 271 F HA 0.514 5.036 4.527 -0.008 0.000 0.328 271 F C -0.423 175.300 175.800 -0.129 0.000 1.148 271 F CA -0.484 57.438 58.000 -0.131 0.000 0.940 271 F CB 1.807 40.763 39.000 -0.074 0.000 1.194 271 F HN 0.301 nan 8.300 nan 0.000 0.438 272 I N 4.274 124.848 120.570 0.008 0.000 2.315 272 I HA 0.462 4.627 4.170 -0.008 0.000 0.291 272 I C -0.491 175.670 176.117 0.073 0.000 1.006 272 I CA -0.495 60.803 61.300 -0.003 0.000 1.265 272 I CB 1.211 39.188 38.000 -0.039 0.000 1.387 272 I HN 0.238 nan 8.210 nan 0.000 0.475 273 V N 7.152 127.108 119.914 0.071 0.000 2.531 273 V HA 0.526 4.641 4.120 -0.008 0.000 0.301 273 V C -0.309 175.832 176.094 0.079 0.000 1.034 273 V CA -0.684 61.675 62.300 0.097 0.000 0.865 273 V CB 1.807 33.698 31.823 0.114 0.000 0.995 273 V HN 0.735 nan 8.190 nan 0.000 0.424 274 M N 4.290 123.942 119.600 0.086 0.000 2.321 274 M HA 0.542 5.017 4.480 -0.008 0.000 0.315 274 M C -0.549 175.807 176.300 0.094 0.000 1.052 274 M CA -0.463 54.882 55.300 0.075 0.000 0.936 274 M CB 1.591 34.228 32.600 0.061 0.000 1.639 274 M HN 0.714 nan 8.290 nan 0.000 0.433 275 N N 2.282 121.040 118.700 0.096 0.000 2.475 275 N HA 0.102 4.837 4.740 -0.008 0.000 0.267 275 N C 0.116 175.689 175.510 0.106 0.000 1.169 275 N CA 0.514 53.633 53.050 0.116 0.000 0.947 275 N CB 1.102 39.667 38.487 0.129 0.000 1.061 275 N HN 0.807 nan 8.380 nan 0.000 0.466 276 T N 0.417 115.044 114.554 0.121 0.000 3.129 276 T HA 0.399 4.744 4.350 -0.008 0.000 0.267 276 T C 0.897 175.675 174.700 0.129 0.000 1.018 276 T CA 0.235 62.401 62.100 0.110 0.000 0.903 276 T CB -0.379 68.547 68.868 0.096 0.000 1.067 276 T HN 0.701 nan 8.240 nan 0.000 0.549 277 G N 2.161 111.066 108.800 0.175 0.000 2.642 277 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.231 277 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.231 277 G C 0.177 175.203 174.900 0.210 0.000 1.338 277 G CA -0.077 45.160 45.100 0.228 0.000 0.883 277 G HN 0.378 nan 8.290 nan 0.000 0.570 278 E N 0.572 120.840 120.200 0.114 0.000 2.512 278 E HA 0.158 4.503 4.350 -0.008 0.000 0.195 278 E C 0.594 177.250 176.600 0.094 0.000 1.083 278 E CA 0.788 57.184 56.400 -0.006 0.000 0.873 278 E CB 0.294 29.923 29.700 -0.119 0.000 0.897 278 E HN 0.394 nan 8.360 nan 0.000 0.514 279 E N 1.851 122.094 120.200 0.071 0.000 2.165 279 E HA 0.168 4.513 4.350 -0.008 0.000 0.266 279 E C -2.619 173.876 176.600 -0.175 0.000 0.889 279 E CA -3.175 53.186 56.400 -0.065 0.000 0.756 279 E CB 1.117 30.794 29.700 -0.039 0.000 1.131 279 E HN -0.211 nan 8.360 nan 0.000 0.411 280 P HA 0.062 nan 4.420 nan 0.000 0.282 280 P C -0.799 176.378 177.300 -0.205 0.000 1.274 280 P CA -0.324 62.452 63.100 -0.541 0.000 0.770 280 P CB 0.825 31.924 31.700 -1.003 0.000 0.867 281 Q N 3.227 122.975 119.800 -0.087 0.000 2.271 281 Q HA 0.048 4.383 4.340 -0.008 0.000 0.273 281 Q C 0.763 176.757 176.000 -0.011 0.000 1.051 281 Q CA -0.413 55.374 55.803 -0.027 0.000 0.901 281 Q CB 0.476 29.223 28.738 0.015 0.000 1.174 281 Q HN 0.372 nan 8.270 nan 0.000 0.385 282 L N 2.490 123.708 121.223 -0.008 0.000 2.179 282 L HA -0.006 4.329 4.340 -0.008 0.000 0.208 282 L C 1.224 178.123 176.870 0.049 0.000 1.096 282 L CA 0.973 55.822 54.840 0.015 0.000 0.779 282 L CB -0.871 41.185 42.059 -0.005 0.000 0.922 282 L HN 0.523 nan 8.230 nan 0.000 0.443 283 S N 1.578 117.300 115.700 0.036 0.000 2.701 283 S HA 0.096 4.561 4.470 -0.008 0.000 0.317 283 S C 0.183 174.816 174.600 0.055 0.000 1.149 283 S CA -0.574 57.650 58.200 0.041 0.000 1.052 283 S CB -0.569 62.647 63.200 0.027 0.000 1.257 283 S HN 0.420 nan 8.310 nan 0.000 0.532 284 D N 2.541 122.987 120.400 0.076 0.000 2.819 284 D HA 0.094 4.729 4.640 -0.008 0.000 0.326 284 D C -0.087 176.251 176.300 0.063 0.000 1.408 284 D CA -0.602 53.451 54.000 0.089 0.000 0.811 284 D CB -0.908 39.972 40.800 0.133 0.000 1.148 284 D HN 0.443 nan 8.370 nan 0.000 0.457 285 N N 1.556 120.277 118.700 0.034 0.000 2.357 285 N HA -0.025 4.710 4.740 -0.008 0.000 0.257 285 N C 0.202 175.740 175.510 0.046 0.000 1.250 285 N CA 0.898 53.952 53.050 0.008 0.000 0.862 285 N CB 0.250 38.743 38.487 0.010 0.000 1.066 285 N HN 0.063 nan 8.380 nan 0.000 0.468 286 D N 0.200 120.629 120.400 0.048 0.000 3.046 286 D HA -0.212 4.423 4.640 -0.008 0.000 0.210 286 D C -0.472 176.031 176.300 0.337 0.000 1.124 286 D CA 1.000 55.110 54.000 0.183 0.000 0.986 286 D CB -1.149 39.745 40.800 0.155 0.000 1.118 286 D HN 0.387 nan 8.370 nan 0.000 0.416 287 L N -0.875 120.476 121.223 0.215 0.000 2.171 287 L HA 0.634 4.969 4.340 -0.008 0.000 0.253 287 L C 0.104 177.105 176.870 0.219 0.000 1.054 287 L CA -1.121 53.892 54.840 0.288 0.000 0.927 287 L CB 1.287 43.463 42.059 0.195 0.000 1.513 287 L HN -0.212 nan 8.230 nan 0.000 0.471 288 L N -0.122 121.258 121.223 0.262 0.000 2.365 288 L HA 0.515 4.850 4.340 -0.008 0.000 0.273 288 L C -0.814 176.159 176.870 0.173 0.000 1.000 288 L CA -0.437 54.534 54.840 0.218 0.000 0.819 288 L CB 2.038 44.290 42.059 0.323 0.000 1.284 288 L HN 0.477 nan 8.230 nan 0.000 0.418 289 T N 1.053 115.681 114.554 0.124 0.000 2.758 289 T HA 0.485 4.830 4.350 -0.008 0.000 0.285 289 T C -0.103 174.639 174.700 0.071 0.000 0.981 289 T CA -0.195 61.957 62.100 0.086 0.000 0.965 289 T CB 1.571 70.454 68.868 0.024 0.000 0.927 289 T HN 0.663 nan 8.240 nan 0.000 0.448 290 T N 2.323 116.946 114.554 0.114 0.000 2.778 290 T HA 0.666 5.011 4.350 -0.008 0.000 0.293 290 T C -1.006 173.762 174.700 0.113 0.000 1.144 290 T CA -0.728 61.431 62.100 0.098 0.000 1.010 290 T CB 0.846 69.771 68.868 0.094 0.000 1.325 290 T HN 0.443 nan 8.240 nan 0.000 0.515 291 I N 2.193 122.772 120.570 0.015 0.000 2.342 291 I HA 0.345 4.510 4.170 -0.008 0.000 0.291 291 I C 1.604 177.681 176.117 -0.067 0.000 1.010 291 I CA -0.325 60.879 61.300 -0.161 0.000 1.308 291 I CB 1.521 39.382 38.000 -0.231 0.000 1.400 291 I HN 0.904 nan 8.210 nan 0.000 0.488 292 G N 6.330 115.063 108.800 -0.111 0.000 2.425 292 G HA2 -0.019 3.936 3.960 -0.008 0.000 0.213 292 G HA3 -0.019 3.936 3.960 -0.008 0.000 0.213 292 G C -0.141 174.873 174.900 0.190 0.000 1.201 292 G CA 0.781 45.906 45.100 0.041 0.000 0.799 292 G HN 0.693 nan 8.290 nan 0.000 0.534 293 Y N -3.555 116.800 120.300 0.091 0.000 2.638 293 Y HA 0.573 5.118 4.550 -0.008 0.000 0.334 293 Y C -0.464 175.530 175.900 0.158 0.000 1.182 293 Y CA -1.521 56.652 58.100 0.121 0.000 1.102 293 Y CB 0.515 39.054 38.460 0.132 0.000 1.343 293 Y HN 0.289 nan 8.280 nan 0.000 0.463 294 G N 2.080 111.108 108.800 0.379 0.000 2.478 294 G HA2 0.693 4.648 3.960 -0.008 0.000 0.317 294 G HA3 0.693 4.648 3.960 -0.008 0.000 0.317 294 G C -1.782 173.340 174.900 0.370 0.000 1.259 294 G CA -0.937 44.354 45.100 0.319 0.000 0.933 294 G HN 1.027 nan 8.290 nan 0.000 0.478 295 I N 1.224 122.016 120.570 0.370 0.000 2.908 295 I HA 0.337 4.502 4.170 -0.008 0.000 0.300 295 I C -0.642 175.624 176.117 0.249 0.000 1.385 295 I CA -0.913 60.561 61.300 0.291 0.000 1.004 295 I CB 2.032 40.219 38.000 0.312 0.000 1.309 295 I HN 0.546 nan 8.210 nan 0.000 0.449 296 N N 4.485 123.278 118.700 0.155 0.000 2.710 296 N HA -0.208 4.527 4.740 -0.008 0.000 0.249 296 N C 0.775 176.342 175.510 0.095 0.000 1.059 296 N CA 1.461 54.580 53.050 0.115 0.000 0.720 296 N CB -1.261 37.302 38.487 0.127 0.000 0.983 296 N HN 1.237 nan 8.380 nan 0.000 0.544 297 G N -1.872 106.979 108.800 0.085 0.000 2.184 297 G HA2 -0.378 3.577 3.960 -0.008 0.000 0.264 297 G HA3 -0.378 3.577 3.960 -0.008 0.000 0.264 297 G C 0.172 175.074 174.900 0.005 0.000 0.975 297 G CA 1.282 46.413 45.100 0.051 0.000 0.642 297 G HN 0.551 nan 8.290 nan 0.000 0.536 298 K N -0.974 119.418 120.400 -0.013 0.000 2.295 298 K HA 0.794 5.110 4.320 -0.008 0.000 0.239 298 K C -0.362 176.033 176.600 -0.343 0.000 0.991 298 K CA -0.765 55.398 56.287 -0.206 0.000 0.845 298 K CB 2.780 35.096 32.500 -0.307 0.000 1.197 298 K HN 0.127 nan 8.250 nan 0.000 0.441 299 V N 2.283 121.851 119.914 -0.578 0.000 2.487 299 V HA 0.390 4.505 4.120 -0.008 0.000 0.298 299 V C -1.462 174.103 176.094 -0.883 0.000 1.028 299 V CA -0.821 61.079 62.300 -0.666 0.000 0.860 299 V CB 0.891 32.290 31.823 -0.708 0.000 0.991 299 V HN 0.563 nan 8.190 nan 0.000 0.427 300 Y N 3.956 123.929 120.300 -0.546 0.000 2.335 300 Y HA 0.626 5.171 4.550 -0.008 0.000 0.338 300 Y C -0.125 175.432 175.900 -0.570 0.000 0.977 300 Y CA -0.622 57.173 58.100 -0.508 0.000 1.114 300 Y CB 1.139 39.147 38.460 -0.753 0.000 1.182 300 Y HN 0.530 nan 8.280 nan 0.000 0.463 301 Y N 1.324 121.560 120.300 -0.108 0.000 2.408 301 Y HA 0.772 5.317 4.550 -0.008 0.000 0.324 301 Y C 0.321 176.208 175.900 -0.021 0.000 1.302 301 Y CA -0.726 57.324 58.100 -0.084 0.000 1.384 301 Y CB 1.211 39.614 38.460 -0.094 0.000 1.367 301 Y HN 0.619 nan 8.280 nan 0.000 0.525 302 A N 0.556 123.486 122.820 0.183 0.000 2.610 302 A HA 0.660 4.975 4.320 -0.008 0.000 0.291 302 A C -2.137 175.528 177.584 0.136 0.000 1.086 302 A CA -0.743 51.377 52.037 0.139 0.000 0.677 302 A CB 1.282 20.357 19.000 0.125 0.000 1.278 302 A HN 0.670 nan 8.150 nan 0.000 0.414 303 L N 1.018 122.315 121.223 0.122 0.000 2.322 303 L HA 0.635 4.971 4.340 -0.008 0.000 0.281 303 L C -0.165 176.788 176.870 0.139 0.000 1.014 303 L CA -0.259 54.655 54.840 0.123 0.000 0.815 303 L CB 1.590 43.709 42.059 0.100 0.000 1.247 303 L HN 0.938 nan 8.230 nan 0.000 0.421 304 E N 2.189 122.495 120.200 0.176 0.000 2.317 304 E HA 0.615 4.960 4.350 -0.008 0.000 0.270 304 E C -1.047 175.697 176.600 0.240 0.000 0.885 304 E CA -0.741 55.783 56.400 0.207 0.000 0.760 304 E CB 2.370 32.222 29.700 0.254 0.000 1.227 304 E HN 0.684 nan 8.360 nan 0.000 0.434 305 G N 1.549 110.458 108.800 0.182 0.000 2.626 305 G HA2 0.421 4.377 3.960 -0.008 0.000 0.304 305 G HA3 0.421 4.377 3.960 -0.008 0.000 0.304 305 G C -1.067 173.845 174.900 0.020 0.000 1.385 305 G CA -0.462 44.706 45.100 0.113 0.000 0.957 305 G HN 0.322 nan 8.290 nan 0.000 0.504 306 S N 1.671 117.328 115.700 -0.072 0.000 2.433 306 S HA 0.485 4.950 4.470 -0.008 0.000 0.310 306 S C -0.048 174.013 174.600 -0.897 0.000 1.097 306 S CA -0.420 57.566 58.200 -0.357 0.000 1.103 306 S CB 1.189 64.347 63.200 -0.069 0.000 0.992 306 S HN 0.499 nan 8.310 nan 0.000 0.469 307 I N 4.147 124.157 120.570 -0.934 0.000 2.388 307 I HA 0.236 4.401 4.170 -0.008 0.000 0.281 307 I C 0.111 175.836 176.117 -0.653 0.000 1.046 307 I CA -0.474 60.388 61.300 -0.729 0.000 1.187 307 I CB 0.515 38.246 38.000 -0.449 0.000 1.351 307 I HN 0.561 nan 8.210 nan 0.000 0.472 308 F N 4.649 124.462 119.950 -0.227 0.000 2.095 308 F HA -0.105 4.417 4.527 -0.009 0.000 0.298 308 F C 1.269 177.157 175.800 0.148 0.000 1.104 308 F CA 0.822 58.848 58.000 0.043 0.000 1.232 308 F CB -0.467 38.572 39.000 0.065 0.000 0.987 308 F HN 0.103 nan 8.300 nan 0.000 0.475 309 V N -0.010 120.018 119.914 0.190 0.000 2.328 309 V HA 0.674 4.789 4.120 -0.008 0.000 0.278 309 V C 0.313 176.446 176.094 0.065 0.000 1.021 309 V CA 0.085 62.466 62.300 0.135 0.000 0.838 309 V CB 0.463 32.281 31.823 -0.007 0.000 0.999 309 V HN 0.274 nan 8.190 nan 0.000 0.447 310 A N 4.367 127.261 122.820 0.124 0.000 1.780 310 A HA 0.532 4.848 4.320 -0.008 0.000 0.178 310 A C 1.903 179.576 177.584 0.148 0.000 2.054 310 A CA 0.764 52.865 52.037 0.107 0.000 1.289 310 A CB -0.701 18.358 19.000 0.098 0.000 0.942 310 A HN 0.751 nan 8.150 nan 0.000 0.659 311 G N 0.531 109.439 108.800 0.182 0.000 2.448 311 G HA2 -0.040 3.915 3.960 -0.008 0.000 0.218 311 G HA3 -0.040 3.915 3.960 -0.008 0.000 0.218 311 G C 1.678 176.700 174.900 0.202 0.000 1.135 311 G CA 1.862 47.069 45.100 0.178 0.000 0.784 311 G HN 0.980 nan 8.290 nan 0.000 0.543 312 S N 0.650 116.492 115.700 0.238 0.000 2.474 312 S HA 0.268 4.734 4.470 -0.008 0.000 0.235 312 S C 2.412 177.224 174.600 0.353 0.000 0.997 312 S CA 1.109 59.467 58.200 0.264 0.000 0.949 312 S CB -0.065 63.295 63.200 0.266 0.000 0.766 312 S HN 0.467 nan 8.310 nan 0.000 0.517 313 A N 2.109 125.132 122.820 0.338 0.000 1.929 313 A HA 0.160 4.475 4.320 -0.008 0.000 0.216 313 A C 2.101 179.958 177.584 0.456 0.000 1.176 313 A CA 1.020 53.331 52.037 0.456 0.000 0.628 313 A CB -0.488 18.653 19.000 0.236 0.000 0.816 313 A HN 0.504 nan 8.150 nan 0.000 0.444 314 I N -0.039 120.700 120.570 0.281 0.000 2.353 314 I HA -0.202 3.963 4.170 -0.008 0.000 0.248 314 I C 2.520 178.743 176.117 0.178 0.000 1.119 314 I CA 1.562 62.983 61.300 0.201 0.000 1.417 314 I CB -1.518 36.559 38.000 0.128 0.000 1.078 314 I HN 0.538 nan 8.210 nan 0.000 0.421 315 Q N -0.200 119.716 119.800 0.194 0.000 2.124 315 Q HA -0.265 4.070 4.340 -0.008 0.000 0.202 315 Q C 2.311 178.403 176.000 0.153 0.000 0.977 315 Q CA 1.903 57.792 55.803 0.143 0.000 0.850 315 Q CB -0.266 28.560 28.738 0.147 0.000 0.901 315 Q HN 0.547 nan 8.270 nan 0.000 0.429 316 W N 0.736 122.064 121.300 0.047 0.000 2.381 316 W HA -0.129 4.529 4.660 -0.005 0.000 0.301 316 W C 1.357 177.883 176.519 0.013 0.000 1.205 316 W CA 1.200 58.535 57.345 -0.017 0.000 1.285 316 W CB -0.273 29.190 29.460 0.004 0.000 1.133 316 W HN 0.123 nan 8.180 nan 0.000 0.521 317 L N 0.402 121.594 121.223 -0.052 0.000 2.191 317 L HA -0.156 4.179 4.340 -0.008 0.000 0.212 317 L C 2.775 179.503 176.870 -0.236 0.000 1.103 317 L CA 1.543 56.227 54.840 -0.260 0.000 0.769 317 L CB -0.806 41.252 42.059 -0.001 0.000 0.908 317 L HN 0.025 nan 8.230 nan 0.000 0.438 318 R N -0.069 120.358 120.500 -0.122 0.000 2.066 318 R HA -0.092 4.243 4.340 -0.008 0.000 0.224 318 R C 1.471 177.694 176.300 -0.128 0.000 1.122 318 R CA 1.424 57.465 56.100 -0.099 0.000 0.974 318 R CB 0.173 30.452 30.300 -0.035 0.000 0.871 318 R HN 0.295 nan 8.270 nan 0.000 0.435 319 D N -1.293 119.032 120.400 -0.125 0.000 2.338 319 D HA 0.054 4.689 4.640 -0.008 0.000 0.208 319 D C 1.463 177.657 176.300 -0.177 0.000 0.997 319 D CA 0.906 54.835 54.000 -0.118 0.000 0.880 319 D CB 0.204 40.965 40.800 -0.065 0.000 0.980 319 D HN 0.400 nan 8.370 nan 0.000 0.509 320 G N 0.905 109.522 108.800 -0.305 0.000 2.557 320 G HA2 -0.018 3.937 3.960 -0.008 0.000 0.213 320 G HA3 -0.018 3.937 3.960 -0.008 0.000 0.213 320 G C 1.559 176.198 174.900 -0.436 0.000 1.221 320 G CA -0.054 44.824 45.100 -0.370 0.000 0.832 320 G HN 0.148 nan 8.290 nan 0.000 0.556 321 L N -0.831 119.969 121.223 -0.706 0.000 2.418 321 L HA 0.256 4.591 4.340 -0.008 0.000 0.218 321 L C 1.338 177.998 176.870 -0.350 0.000 1.125 321 L CA 0.072 54.591 54.840 -0.536 0.000 0.835 321 L CB -0.013 41.613 42.059 -0.722 0.000 0.953 321 L HN 0.197 nan 8.230 nan 0.000 0.454 322 R N -0.705 119.610 120.500 -0.309 0.000 3.525 322 R HA -0.246 4.089 4.340 -0.008 0.000 0.276 322 R C 1.274 177.462 176.300 -0.187 0.000 1.116 322 R CA 0.575 56.554 56.100 -0.202 0.000 0.745 322 R CB -1.610 28.597 30.300 -0.156 0.000 1.185 322 R HN 0.382 nan 8.270 nan 0.000 0.454 323 M N 0.442 119.909 119.600 -0.222 0.000 2.288 323 M HA 0.066 4.541 4.480 -0.008 0.000 0.266 323 M C 0.812 177.044 176.300 -0.115 0.000 1.072 323 M CA 1.321 56.510 55.300 -0.185 0.000 1.132 323 M CB 0.480 32.947 32.600 -0.223 0.000 1.386 323 M HN 0.341 nan 8.290 nan 0.000 0.432 324 I N -3.405 117.107 120.570 -0.098 0.000 2.785 324 I HA 0.360 4.525 4.170 -0.008 0.000 0.302 324 I C 0.022 176.105 176.117 -0.057 0.000 1.069 324 I CA -0.815 60.449 61.300 -0.059 0.000 1.045 324 I CB 1.770 39.750 38.000 -0.033 0.000 1.236 324 I HN 0.026 nan 8.210 nan 0.000 0.429 325 E N 1.632 121.806 120.200 -0.043 0.000 2.122 325 E HA 0.008 4.353 4.350 -0.008 0.000 0.190 325 E C 0.292 176.876 176.600 -0.028 0.000 0.977 325 E CA 1.226 57.603 56.400 -0.038 0.000 0.820 325 E CB 0.281 29.961 29.700 -0.032 0.000 0.770 325 E HN 0.869 nan 8.360 nan 0.000 0.462 326 T N -3.625 110.917 114.554 -0.020 0.000 2.883 326 T HA 0.302 4.647 4.350 -0.008 0.000 0.301 326 T C 0.717 175.416 174.700 -0.002 0.000 1.158 326 T CA -0.730 61.364 62.100 -0.010 0.000 1.007 326 T CB 1.806 70.670 68.868 -0.007 0.000 1.186 326 T HN -0.244 nan 8.240 nan 0.000 0.499 327 S N 1.255 116.960 115.700 0.009 0.000 2.368 327 S HA 0.019 4.484 4.470 -0.008 0.000 0.225 327 S C -0.976 173.634 174.600 0.016 0.000 1.030 327 S CA 1.455 59.667 58.200 0.022 0.000 0.999 327 S CB -1.349 61.872 63.200 0.035 0.000 0.844 327 S HN 0.684 nan 8.310 nan 0.000 0.459 328 P HA -0.076 nan 4.420 nan 0.000 0.222 328 P C 1.324 178.623 177.300 -0.002 0.000 1.147 328 P CA 0.774 63.877 63.100 0.005 0.000 0.790 328 P CB -0.027 31.676 31.700 0.005 0.000 0.780 329 Q N 0.392 120.190 119.800 -0.003 0.000 2.291 329 Q HA -0.148 4.187 4.340 -0.008 0.000 0.206 329 Q C 1.941 177.936 176.000 -0.008 0.000 0.976 329 Q CA 1.708 57.507 55.803 -0.008 0.000 0.875 329 Q CB -0.334 28.398 28.738 -0.011 0.000 0.927 329 Q HN 0.283 nan 8.270 nan 0.000 0.450 330 S N 0.024 115.723 115.700 -0.003 0.000 2.370 330 S HA -0.267 4.199 4.470 -0.008 0.000 0.226 330 S C 1.788 176.378 174.600 -0.018 0.000 1.033 330 S CA 1.385 59.584 58.200 -0.002 0.000 1.011 330 S CB -0.396 62.811 63.200 0.011 0.000 0.852 330 S HN 0.603 nan 8.310 nan 0.000 0.457 331 E N 1.406 121.592 120.200 -0.023 0.000 2.077 331 E HA -0.222 4.123 4.350 -0.008 0.000 0.193 331 E C 2.194 178.774 176.600 -0.033 0.000 0.989 331 E CA 1.271 57.649 56.400 -0.037 0.000 0.800 331 E CB -0.324 29.355 29.700 -0.035 0.000 0.746 331 E HN 0.793 nan 8.360 nan 0.000 0.452 332 E N 0.192 120.379 120.200 -0.022 0.000 2.110 332 E HA -0.190 4.156 4.350 -0.008 0.000 0.193 332 E C 2.191 178.779 176.600 -0.020 0.000 0.988 332 E CA 1.017 57.406 56.400 -0.019 0.000 0.804 332 E CB -0.017 29.674 29.700 -0.014 0.000 0.745 332 E HN 0.351 nan 8.360 nan 0.000 0.458 333 L N 0.203 121.415 121.223 -0.019 0.000 2.044 333 L HA -0.094 4.242 4.340 -0.008 0.000 0.205 333 L C 2.682 179.538 176.870 -0.023 0.000 1.075 333 L CA 0.970 55.800 54.840 -0.016 0.000 0.747 333 L CB -0.452 41.603 42.059 -0.007 0.000 0.903 333 L HN 0.193 nan 8.230 nan 0.000 0.435 334 A N 0.152 122.952 122.820 -0.035 0.000 1.940 334 A HA -0.175 4.140 4.320 -0.008 0.000 0.219 334 A C 2.453 179.998 177.584 -0.064 0.000 1.176 334 A CA 1.675 53.676 52.037 -0.059 0.000 0.631 334 A CB -0.675 18.272 19.000 -0.088 0.000 0.814 334 A HN 0.406 nan 8.150 nan 0.000 0.446 335 A N -0.593 122.196 122.820 -0.052 0.000 2.121 335 A HA -0.073 4.242 4.320 -0.008 0.000 0.218 335 A C 1.887 179.452 177.584 -0.032 0.000 1.154 335 A CA 1.531 53.542 52.037 -0.044 0.000 0.679 335 A CB -0.285 18.696 19.000 -0.032 0.000 0.795 335 A HN 0.551 nan 8.150 nan 0.000 0.458 336 K N -0.199 120.184 120.400 -0.028 0.000 2.374 336 K HA 0.349 4.664 4.320 -0.008 0.000 0.196 336 K C 0.508 177.096 176.600 -0.019 0.000 1.023 336 K CA 0.229 56.504 56.287 -0.020 0.000 1.103 336 K CB 0.269 32.760 32.500 -0.015 0.000 0.848 336 K HN 0.389 nan 8.250 nan 0.000 0.528 337 A N 1.725 124.528 122.820 -0.027 0.000 2.520 337 A HA 0.012 4.327 4.320 -0.008 0.000 0.245 337 A C 0.736 178.309 177.584 -0.020 0.000 1.072 337 A CA 0.343 52.365 52.037 -0.024 0.000 0.761 337 A CB 0.314 19.288 19.000 -0.042 0.000 1.004 337 A HN 0.053 nan 8.150 nan 0.000 0.499 338 K N 2.313 122.706 120.400 -0.011 0.000 2.380 338 K HA 0.116 4.431 4.320 -0.008 0.000 0.198 338 K C 1.187 177.785 176.600 -0.004 0.000 1.070 338 K CA 0.700 56.983 56.287 -0.006 0.000 1.040 338 K CB 0.369 32.867 32.500 -0.003 0.000 0.903 338 K HN 0.822 nan 8.250 nan 0.000 0.549 339 G N 1.346 110.143 108.800 -0.006 0.000 2.750 339 G HA2 -0.075 3.880 3.960 -0.008 0.000 0.250 339 G HA3 -0.075 3.880 3.960 -0.008 0.000 0.250 339 G C -0.125 174.773 174.900 -0.003 0.000 1.230 339 G CA -0.192 44.906 45.100 -0.003 0.000 0.883 339 G HN 0.029 nan 8.290 nan 0.000 0.573 340 D N -0.301 120.100 120.400 0.002 0.000 2.324 340 D HA 0.025 4.660 4.640 -0.008 0.000 0.235 340 D C 1.037 177.341 176.300 0.006 0.000 1.095 340 D CA 0.072 54.079 54.000 0.012 0.000 0.871 340 D CB -0.017 40.796 40.800 0.021 0.000 0.906 340 D HN 0.352 nan 8.370 nan 0.000 0.522 341 N N 0.786 119.472 118.700 -0.024 0.000 2.740 341 N HA -0.216 4.519 4.740 -0.008 0.000 0.248 341 N C -0.320 175.120 175.510 -0.116 0.000 1.062 341 N CA 0.467 53.480 53.050 -0.062 0.000 0.704 341 N CB -0.901 37.582 38.487 -0.006 0.000 0.968 341 N HN 0.452 nan 8.380 nan 0.000 0.547 342 E N -1.033 119.098 120.200 -0.116 0.000 2.548 342 E HA 0.150 4.495 4.350 -0.008 0.000 0.206 342 E C -0.293 176.195 176.600 -0.188 0.000 1.005 342 E CA -0.140 56.193 56.400 -0.111 0.000 0.951 342 E CB 0.854 30.578 29.700 0.041 0.000 1.035 342 E HN 0.086 nan 8.360 nan 0.000 0.470 343 V N 1.594 121.346 119.914 -0.269 0.000 2.439 343 V HA 0.214 4.329 4.120 -0.008 0.000 0.282 343 V C -0.740 175.137 176.094 -0.361 0.000 1.039 343 V CA -0.298 61.902 62.300 -0.166 0.000 0.913 343 V CB 0.359 32.129 31.823 -0.088 0.000 0.983 343 V HN 0.098 nan 8.190 nan 0.000 0.460 344 Y N 2.778 123.148 120.300 0.118 0.000 2.376 344 Y HA 0.623 5.169 4.550 -0.006 0.000 0.340 344 Y C -0.102 175.873 175.900 0.125 0.000 0.965 344 Y CA -0.803 57.401 58.100 0.172 0.000 1.078 344 Y CB 2.213 40.786 38.460 0.188 0.000 1.193 344 Y HN 0.331 nan 8.280 nan 0.000 0.452 345 V N 4.571 124.628 119.914 0.240 0.000 2.409 345 V HA 0.406 4.522 4.120 -0.008 0.000 0.291 345 V C -0.746 175.483 176.094 0.225 0.000 1.020 345 V CA -0.879 61.469 62.300 0.079 0.000 0.848 345 V CB 1.657 33.396 31.823 -0.140 0.000 0.990 345 V HN 0.523 nan 8.190 nan 0.000 0.430 346 V N 7.850 127.829 119.914 0.108 0.000 2.257 346 V HA 0.293 4.408 4.120 -0.008 0.000 0.269 346 V C -1.748 174.273 176.094 -0.121 0.000 1.040 346 V CA -1.294 61.037 62.300 0.052 0.000 0.813 346 V CB 1.568 33.341 31.823 -0.083 0.000 1.065 346 V HN 0.778 nan 8.190 nan 0.000 0.457 347 P HA 0.126 nan 4.420 nan 0.000 0.249 347 P C 0.443 177.267 177.300 -0.794 0.000 1.686 347 P CA 0.017 62.682 63.100 -0.725 0.000 0.873 347 P CB 0.287 31.608 31.700 -0.633 0.000 1.828 348 A N 0.231 122.801 122.820 -0.417 0.000 3.074 348 A HA 0.176 4.491 4.320 -0.008 0.000 0.251 348 A C 0.945 178.459 177.584 -0.118 0.000 1.695 348 A CA -0.477 51.435 52.037 -0.207 0.000 1.343 348 A CB -1.378 17.565 19.000 -0.095 0.000 1.078 348 A HN 0.050 nan 8.150 nan 0.000 0.644 349 F N 0.674 120.570 119.950 -0.089 0.000 2.120 349 F HA -0.165 4.357 4.527 -0.010 0.000 0.300 349 F C 2.378 178.138 175.800 -0.066 0.000 1.095 349 F CA 2.094 60.015 58.000 -0.132 0.000 1.249 349 F CB -0.907 37.972 39.000 -0.202 0.000 0.995 349 F HN 0.487 nan 8.300 nan 0.000 0.480 350 T N -2.309 112.330 114.554 0.142 0.000 3.266 350 T HA 0.625 4.970 4.350 -0.008 0.000 0.278 350 T C 0.501 175.226 174.700 0.040 0.000 1.010 350 T CA 0.050 62.185 62.100 0.059 0.000 0.909 350 T CB -0.159 68.701 68.868 -0.014 0.000 1.122 350 T HN 0.560 nan 8.240 nan 0.000 0.536 351 G N 1.201 110.045 108.800 0.074 0.000 2.612 351 G HA2 0.026 3.982 3.960 -0.008 0.000 0.686 351 G HA3 0.026 3.982 3.960 -0.008 0.000 0.686 351 G C -1.137 173.839 174.900 0.126 0.000 1.274 351 G CA -1.141 44.015 45.100 0.093 0.000 0.849 351 G HN 0.517 nan 8.290 nan 0.000 0.595 352 L N 1.405 122.690 121.223 0.104 0.000 2.292 352 L HA 0.624 4.960 4.340 -0.008 0.000 0.284 352 L C 1.592 178.472 176.870 0.017 0.000 1.065 352 L CA 0.041 54.919 54.840 0.062 0.000 0.806 352 L CB 1.183 43.243 42.059 0.002 0.000 1.175 352 L HN 1.005 nan 8.230 nan 0.000 0.431 353 G N 1.594 110.251 108.800 -0.238 0.000 2.582 353 G HA2 0.522 4.477 3.960 -0.008 0.000 0.232 353 G HA3 0.522 4.477 3.960 -0.008 0.000 0.232 353 G C -0.217 174.054 174.900 -1.050 0.000 1.458 353 G CA -0.221 44.311 45.100 -0.946 0.000 1.062 353 G HN 0.754 nan 8.290 nan 0.000 0.566 354 A N 0.460 122.505 122.820 -1.291 0.000 2.498 354 A HA 0.462 4.777 4.320 -0.008 0.000 0.239 354 A C -1.192 176.117 177.584 -0.457 0.000 1.068 354 A CA -0.543 51.017 52.037 -0.795 0.000 0.766 354 A CB 0.390 19.228 19.000 -0.270 0.000 1.003 354 A HN 0.417 nan 8.150 nan 0.000 0.497 355 P HA 0.088 nan 4.420 nan 0.000 0.261 355 P C -0.021 177.108 177.300 -0.285 0.000 1.352 355 P CA 0.459 63.376 63.100 -0.305 0.000 0.891 355 P CB 0.036 31.588 31.700 -0.247 0.000 1.383 356 Y N -1.510 118.734 120.300 -0.093 0.000 2.231 356 Y HA 0.070 4.615 4.550 -0.008 0.000 0.294 356 Y C 0.801 176.790 175.900 0.148 0.000 1.120 356 Y CA 0.364 58.470 58.100 0.010 0.000 1.141 356 Y CB -1.194 37.237 38.460 -0.048 0.000 1.022 356 Y HN -0.125 nan 8.280 nan 0.000 0.523 357 W N 1.509 122.949 121.300 0.234 0.000 6.111 357 W HA -0.228 4.427 4.660 -0.007 0.000 0.409 357 W C -0.511 176.124 176.519 0.192 0.000 1.586 357 W CA 0.501 57.974 57.345 0.214 0.000 1.027 357 W CB -1.171 28.395 29.460 0.177 0.000 2.784 357 W HN 0.076 nan 8.180 nan 0.000 1.485 358 D N 0.254 120.826 120.400 0.287 0.000 2.477 358 D HA 0.265 4.900 4.640 -0.008 0.000 0.239 358 D C 1.240 177.642 176.300 0.170 0.000 1.102 358 D CA 0.497 54.618 54.000 0.202 0.000 0.901 358 D CB 0.721 41.597 40.800 0.126 0.000 1.026 358 D HN 0.041 nan 8.370 nan 0.000 0.515 359 S N 2.513 118.323 115.700 0.184 0.000 2.474 359 S HA -0.080 4.386 4.470 -0.008 0.000 0.235 359 S C 1.187 175.844 174.600 0.096 0.000 0.997 359 S CA 0.479 58.764 58.200 0.142 0.000 0.949 359 S CB 0.152 63.438 63.200 0.144 0.000 0.766 359 S HN 0.376 nan 8.310 nan 0.000 0.517 360 E N 1.435 121.686 120.200 0.086 0.000 2.442 360 E HA 0.349 4.694 4.350 -0.008 0.000 0.195 360 E C 0.869 177.509 176.600 0.066 0.000 1.030 360 E CA 0.351 56.787 56.400 0.060 0.000 0.869 360 E CB 0.070 29.793 29.700 0.039 0.000 0.857 360 E HN 0.685 nan 8.360 nan 0.000 0.505 361 A N 1.836 124.698 122.820 0.070 0.000 2.386 361 A HA 0.345 4.660 4.320 -0.008 0.000 0.248 361 A C 0.451 178.086 177.584 0.087 0.000 1.082 361 A CA -0.074 52.006 52.037 0.072 0.000 0.789 361 A CB 0.569 19.581 19.000 0.020 0.000 1.025 361 A HN -0.084 nan 8.150 nan 0.000 0.490 362 R N 0.259 120.830 120.500 0.119 0.000 2.912 362 R HA 0.527 4.862 4.340 -0.008 0.000 0.262 362 R C 0.399 176.727 176.300 0.047 0.000 1.057 362 R CA -0.240 55.927 56.100 0.112 0.000 0.981 362 R CB 1.042 31.449 30.300 0.179 0.000 1.201 362 R HN 0.926 nan 8.270 nan 0.000 0.484 363 G N -0.051 108.770 108.800 0.035 0.000 2.414 363 G HA2 0.408 4.363 3.960 -0.008 0.000 0.236 363 G HA3 0.408 4.363 3.960 -0.008 0.000 0.236 363 G C -0.654 174.199 174.900 -0.079 0.000 1.293 363 G CA 0.297 45.358 45.100 -0.064 0.000 0.869 363 G HN 0.597 nan 8.290 nan 0.000 0.556 364 A N 0.822 123.564 122.820 -0.129 0.000 2.594 364 A HA 0.809 5.124 4.320 -0.008 0.000 0.291 364 A C -1.119 176.275 177.584 -0.317 0.000 1.105 364 A CA -0.530 51.346 52.037 -0.269 0.000 0.694 364 A CB 1.908 20.730 19.000 -0.297 0.000 1.291 364 A HN 1.293 nan 8.150 nan 0.000 0.410 365 V N 0.259 119.826 119.914 -0.579 0.000 2.841 365 V HA 0.772 4.887 4.120 -0.008 0.000 0.310 365 V C -1.313 174.337 176.094 -0.740 0.000 1.090 365 V CA -0.366 61.698 62.300 -0.393 0.000 0.930 365 V CB 1.632 33.406 31.823 -0.082 0.000 1.014 365 V HN 0.792 nan 8.190 nan 0.000 0.425 366 F N 0.289 120.265 119.950 0.044 0.000 2.629 366 F HA 0.756 5.278 4.527 -0.008 0.000 0.316 366 F C 1.017 176.866 175.800 0.082 0.000 1.081 366 F CA -0.027 58.005 58.000 0.052 0.000 0.954 366 F CB 2.063 41.088 39.000 0.042 0.000 1.337 366 F HN 0.752 nan 8.300 nan 0.000 0.474 367 G N 1.119 110.083 108.800 0.273 0.000 2.153 367 G HA2 -0.272 3.684 3.960 -0.008 0.000 0.252 367 G HA3 -0.272 3.684 3.960 -0.008 0.000 0.252 367 G C -0.305 174.658 174.900 0.105 0.000 0.994 367 G CA -0.267 44.938 45.100 0.174 0.000 0.698 367 G HN 0.520 nan 8.290 nan 0.000 0.521 368 L N 1.217 122.495 121.223 0.092 0.000 2.426 368 L HA 0.562 4.897 4.340 -0.008 0.000 0.271 368 L C 1.209 178.112 176.870 0.055 0.000 1.169 368 L CA 0.621 55.506 54.840 0.074 0.000 0.836 368 L CB 0.863 42.965 42.059 0.072 0.000 1.112 368 L HN 0.465 nan 8.230 nan 0.000 0.465 369 T N -1.225 113.357 114.554 0.047 0.000 2.838 369 T HA 0.346 4.691 4.350 -0.008 0.000 0.292 369 T C 0.550 175.266 174.700 0.026 0.000 1.113 369 T CA -0.965 61.154 62.100 0.033 0.000 1.008 369 T CB 1.815 70.702 68.868 0.031 0.000 1.259 369 T HN 0.428 nan 8.240 nan 0.000 0.520 370 R N 0.648 121.158 120.500 0.017 0.000 2.159 370 R HA 0.099 4.434 4.340 -0.008 0.000 0.237 370 R C 2.169 178.475 176.300 0.010 0.000 1.131 370 R CA 2.092 58.198 56.100 0.010 0.000 0.982 370 R CB -1.181 29.123 30.300 0.006 0.000 0.868 370 R HN 0.866 nan 8.270 nan 0.000 0.453 371 G N -1.165 107.644 108.800 0.014 0.000 2.920 371 G HA2 -0.045 3.910 3.960 -0.008 0.000 0.208 371 G HA3 -0.045 3.910 3.960 -0.008 0.000 0.208 371 G C -0.101 174.810 174.900 0.018 0.000 1.159 371 G CA 0.188 45.296 45.100 0.013 0.000 0.784 371 G HN 0.279 nan 8.290 nan 0.000 0.535 372 T N 1.881 116.453 114.554 0.029 0.000 2.853 372 T HA 0.377 4.722 4.350 -0.008 0.000 0.298 372 T C 0.847 175.572 174.700 0.042 0.000 0.978 372 T CA 0.382 62.510 62.100 0.046 0.000 1.152 372 T CB 0.990 69.903 68.868 0.076 0.000 0.914 372 T HN 0.342 nan 8.240 nan 0.000 0.539 373 T N 0.330 114.910 114.554 0.043 0.000 2.922 373 T HA 0.427 4.772 4.350 -0.008 0.000 0.281 373 T C 1.387 176.118 174.700 0.052 0.000 1.005 373 T CA -1.089 61.027 62.100 0.028 0.000 0.982 373 T CB 1.492 70.368 68.868 0.014 0.000 1.158 373 T HN 0.471 nan 8.240 nan 0.000 0.566 374 K N 0.156 120.567 120.400 0.017 0.000 2.057 374 K HA -0.173 4.142 4.320 -0.008 0.000 0.207 374 K C 1.850 178.494 176.600 0.073 0.000 1.049 374 K CA 1.728 58.029 56.287 0.022 0.000 0.931 374 K CB -0.268 32.216 32.500 -0.027 0.000 0.714 374 K HN 0.628 nan 8.250 nan 0.000 0.440 375 E N 1.297 121.519 120.200 0.037 0.000 2.085 375 E HA -0.189 4.156 4.350 -0.008 0.000 0.194 375 E C 1.771 178.390 176.600 0.032 0.000 0.994 375 E CA 1.694 58.109 56.400 0.025 0.000 0.801 375 E CB -0.229 29.472 29.700 0.002 0.000 0.743 375 E HN 0.386 nan 8.360 nan 0.000 0.453 376 D N -0.439 119.987 120.400 0.044 0.000 2.117 376 D HA -0.150 4.485 4.640 -0.008 0.000 0.197 376 D C 1.776 178.107 176.300 0.052 0.000 0.987 376 D CA 0.719 54.735 54.000 0.027 0.000 0.829 376 D CB -0.374 40.446 40.800 0.034 0.000 0.961 376 D HN 0.142 nan 8.370 nan 0.000 0.460 377 F N 1.306 121.244 119.950 -0.020 0.000 2.134 377 F HA -0.204 4.316 4.527 -0.010 0.000 0.299 377 F C 2.269 178.075 175.800 0.010 0.000 1.097 377 F CA 0.966 58.968 58.000 0.003 0.000 1.264 377 F CB -0.025 38.977 39.000 0.004 0.000 1.001 377 F HN -0.224 nan 8.300 nan 0.000 0.479 378 V N 0.652 120.687 119.914 0.202 0.000 2.358 378 V HA -0.271 3.844 4.120 -0.008 0.000 0.246 378 V C 2.494 178.579 176.094 -0.016 0.000 1.047 378 V CA 2.141 64.505 62.300 0.106 0.000 1.035 378 V CB -0.770 31.101 31.823 0.080 0.000 0.658 378 V HN 0.299 nan 8.190 nan 0.000 0.452 379 R N 0.519 120.985 120.500 -0.056 0.000 2.081 379 R HA -0.167 4.168 4.340 -0.008 0.000 0.235 379 R C 2.281 178.472 176.300 -0.181 0.000 1.131 379 R CA 1.737 57.755 56.100 -0.137 0.000 0.960 379 R CB -0.460 29.752 30.300 -0.148 0.000 0.856 379 R HN 0.463 nan 8.270 nan 0.000 0.436 380 A N 0.046 122.769 122.820 -0.162 0.000 1.933 380 A HA -0.132 4.183 4.320 -0.008 0.000 0.218 380 A C 2.163 179.685 177.584 -0.104 0.000 1.175 380 A CA 2.012 53.957 52.037 -0.153 0.000 0.628 380 A CB -0.859 18.017 19.000 -0.205 0.000 0.814 380 A HN 0.483 nan 8.150 nan 0.000 0.444 381 T N 0.471 114.947 114.554 -0.130 0.000 2.746 381 T HA -0.077 4.268 4.350 -0.008 0.000 0.267 381 T C 1.795 176.480 174.700 -0.025 0.000 1.039 381 T CA 1.458 63.532 62.100 -0.044 0.000 1.142 381 T CB -0.364 68.528 68.868 0.039 0.000 0.866 381 T HN 0.372 nan 8.240 nan 0.000 0.444 382 L N 0.731 121.912 121.223 -0.071 0.000 2.093 382 L HA -0.109 4.226 4.340 -0.008 0.000 0.208 382 L C 2.829 179.593 176.870 -0.176 0.000 1.085 382 L CA 1.274 56.050 54.840 -0.107 0.000 0.755 382 L CB -0.567 41.407 42.059 -0.142 0.000 0.904 382 L HN 0.324 nan 8.230 nan 0.000 0.435 383 Q N -0.304 119.346 119.800 -0.251 0.000 2.224 383 Q HA -0.131 4.204 4.340 -0.008 0.000 0.203 383 Q C 2.438 178.295 176.000 -0.238 0.000 0.970 383 Q CA 1.111 56.691 55.803 -0.372 0.000 0.865 383 Q CB -0.214 28.210 28.738 -0.523 0.000 0.922 383 Q HN 0.542 nan 8.270 nan 0.000 0.445 384 A N 0.685 123.473 122.820 -0.054 0.000 1.948 384 A HA -0.192 4.124 4.320 -0.008 0.000 0.220 384 A C 2.264 179.722 177.584 -0.211 0.000 1.177 384 A CA 1.644 53.641 52.037 -0.065 0.000 0.636 384 A CB -0.909 18.181 19.000 0.151 0.000 0.815 384 A HN 0.304 nan 8.150 nan 0.000 0.449 385 V N -0.545 119.307 119.914 -0.103 0.000 2.515 385 V HA -0.085 4.030 4.120 -0.008 0.000 0.250 385 V C 2.709 178.764 176.094 -0.065 0.000 1.058 385 V CA 2.079 64.350 62.300 -0.049 0.000 1.064 385 V CB -0.604 31.253 31.823 0.056 0.000 0.675 385 V HN 0.612 nan 8.190 nan 0.000 0.461 386 A N -1.176 121.562 122.820 -0.137 0.000 1.898 386 A HA -0.152 4.163 4.320 -0.008 0.000 0.216 386 A C 2.000 179.435 177.584 -0.248 0.000 1.181 386 A CA 1.839 53.785 52.037 -0.152 0.000 0.620 386 A CB -0.752 18.193 19.000 -0.092 0.000 0.819 386 A HN 0.622 nan 8.150 nan 0.000 0.442 387 Y N -0.333 119.756 120.300 -0.352 0.000 2.114 387 Y HA -0.191 4.354 4.550 -0.008 0.000 0.284 387 Y C 2.645 178.252 175.900 -0.488 0.000 1.143 387 Y CA 1.589 59.300 58.100 -0.648 0.000 1.135 387 Y CB -0.795 36.664 38.460 -1.669 0.000 0.980 387 Y HN 0.428 nan 8.280 nan 0.000 0.499 388 Q N -0.528 119.113 119.800 -0.265 0.000 2.224 388 Q HA -0.140 4.195 4.340 -0.008 0.000 0.203 388 Q C 2.212 178.229 176.000 0.028 0.000 0.970 388 Q CA 1.289 57.153 55.803 0.101 0.000 0.865 388 Q CB -0.051 28.794 28.738 0.179 0.000 0.922 388 Q HN 0.371 nan 8.270 nan 0.000 0.445 389 S N 0.414 116.087 115.700 -0.045 0.000 2.402 389 S HA -0.141 4.324 4.470 -0.008 0.000 0.229 389 S C 1.652 176.222 174.600 -0.050 0.000 1.021 389 S CA 1.153 59.320 58.200 -0.055 0.000 0.974 389 S CB -0.085 63.097 63.200 -0.030 0.000 0.800 389 S HN 0.330 nan 8.310 nan 0.000 0.484 390 K N 1.004 121.367 120.400 -0.062 0.000 2.103 390 K HA -0.121 4.194 4.320 -0.008 0.000 0.204 390 K C 1.208 177.800 176.600 -0.015 0.000 1.052 390 K CA 1.416 57.631 56.287 -0.120 0.000 0.945 390 K CB -0.096 32.209 32.500 -0.325 0.000 0.722 390 K HN 0.148 nan 8.250 nan 0.000 0.443 391 D N 0.486 120.973 120.400 0.145 0.000 2.123 391 D HA -0.154 4.481 4.640 -0.008 0.000 0.196 391 D C 1.951 178.269 176.300 0.031 0.000 0.992 391 D CA 1.072 55.185 54.000 0.189 0.000 0.833 391 D CB -0.169 40.778 40.800 0.244 0.000 0.954 391 D HN 0.047 nan 8.370 nan 0.000 0.455 392 V N 1.244 121.154 119.914 -0.006 0.000 2.270 392 V HA -0.188 3.927 4.120 -0.008 0.000 0.245 392 V C 2.569 178.655 176.094 -0.013 0.000 1.043 392 V CA 1.046 63.328 62.300 -0.030 0.000 1.014 392 V CB -0.331 31.461 31.823 -0.053 0.000 0.645 392 V HN 0.174 nan 8.190 nan 0.000 0.447 393 I N 0.261 120.817 120.570 -0.023 0.000 2.264 393 I HA -0.243 3.922 4.170 -0.008 0.000 0.248 393 I C 2.196 178.304 176.117 -0.015 0.000 1.111 393 I CA 1.565 62.852 61.300 -0.022 0.000 1.382 393 I CB -0.526 37.449 38.000 -0.042 0.000 1.060 393 I HN 0.337 nan 8.210 nan 0.000 0.418 394 D N 0.341 120.731 120.400 -0.015 0.000 2.178 394 D HA -0.118 4.517 4.640 -0.008 0.000 0.202 394 D C 2.201 178.509 176.300 0.014 0.000 0.974 394 D CA 1.297 55.297 54.000 -0.000 0.000 0.841 394 D CB -0.210 40.602 40.800 0.021 0.000 0.953 394 D HN 0.261 nan 8.370 nan 0.000 0.478 395 T N 0.557 115.119 114.554 0.014 0.000 2.857 395 T HA -0.039 4.306 4.350 -0.008 0.000 0.266 395 T C 2.109 176.825 174.700 0.027 0.000 1.048 395 T CA 0.710 62.821 62.100 0.018 0.000 1.139 395 T CB -0.025 68.849 68.868 0.011 0.000 0.874 395 T HN 0.145 nan 8.240 nan 0.000 0.455 396 M N 0.716 120.331 119.600 0.026 0.000 2.117 396 M HA -0.072 4.403 4.480 -0.008 0.000 0.262 396 M C 2.329 178.644 176.300 0.025 0.000 1.065 396 M CA 1.614 56.933 55.300 0.032 0.000 1.114 396 M CB -0.418 32.200 32.600 0.031 0.000 1.361 396 M HN 0.133 nan 8.290 nan 0.000 0.408 397 K N 0.411 120.821 120.400 0.016 0.000 2.063 397 K HA -0.190 4.125 4.320 -0.008 0.000 0.208 397 K C 2.085 178.694 176.600 0.016 0.000 1.048 397 K CA 1.366 57.660 56.287 0.012 0.000 0.928 397 K CB -0.219 32.283 32.500 0.004 0.000 0.713 397 K HN 0.238 nan 8.250 nan 0.000 0.442 398 K N 0.919 121.330 120.400 0.018 0.000 2.057 398 K HA -0.172 4.143 4.320 -0.008 0.000 0.206 398 K C 1.351 177.964 176.600 0.022 0.000 1.050 398 K CA 1.849 58.148 56.287 0.020 0.000 0.935 398 K CB 0.102 32.615 32.500 0.022 0.000 0.715 398 K HN 0.034 nan 8.250 nan 0.000 0.439 399 D N -0.161 120.255 120.400 0.026 0.000 2.149 399 D HA -0.106 4.529 4.640 -0.008 0.000 0.201 399 D C 1.973 178.289 176.300 0.028 0.000 0.972 399 D CA 1.548 55.566 54.000 0.030 0.000 0.835 399 D CB -0.042 40.783 40.800 0.041 0.000 0.966 399 D HN 0.322 nan 8.370 nan 0.000 0.476 400 S N -0.804 114.912 115.700 0.027 0.000 2.478 400 S HA 0.192 4.658 4.470 -0.008 0.000 0.222 400 S C 1.729 176.341 174.600 0.019 0.000 1.008 400 S CA 0.719 58.934 58.200 0.025 0.000 0.928 400 S CB 0.161 63.377 63.200 0.027 0.000 0.781 400 S HN 0.280 nan 8.310 nan 0.000 0.518 401 G N 1.168 109.978 108.800 0.017 0.000 2.225 401 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.264 401 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.264 401 G C -0.163 174.744 174.900 0.012 0.000 1.060 401 G CA 0.553 45.661 45.100 0.013 0.000 0.833 401 G HN 0.623 nan 8.290 nan 0.000 0.498 402 I N -1.335 119.242 120.570 0.012 0.000 3.191 402 I HA 0.431 4.596 4.170 -0.008 0.000 0.313 402 I C -0.602 175.520 176.117 0.007 0.000 1.193 402 I CA -1.241 60.066 61.300 0.010 0.000 0.968 402 I CB 2.025 40.033 38.000 0.013 0.000 1.262 402 I HN 0.054 nan 8.210 nan 0.000 0.456 403 D N 2.332 122.734 120.400 0.004 0.000 2.253 403 D HA 0.542 5.177 4.640 -0.008 0.000 0.249 403 D C -0.930 175.370 176.300 -0.000 0.000 1.049 403 D CA -0.058 53.942 54.000 0.000 0.000 0.929 403 D CB 1.331 42.130 40.800 -0.002 0.000 1.176 403 D HN 0.316 nan 8.370 nan 0.000 0.437 404 I N 4.235 124.802 120.570 -0.005 0.000 2.537 404 I HA 0.205 4.370 4.170 -0.008 0.000 0.276 404 I C -1.520 174.590 176.117 -0.010 0.000 1.063 404 I CA -1.458 59.839 61.300 -0.006 0.000 1.144 404 I CB 2.065 40.061 38.000 -0.007 0.000 1.252 404 I HN 0.323 nan 8.210 nan 0.000 0.480 405 P HA 0.019 nan 4.420 nan 0.000 0.227 405 P C 0.063 177.359 177.300 -0.007 0.000 1.161 405 P CA 0.619 63.713 63.100 -0.009 0.000 0.788 405 P CB 1.049 32.745 31.700 -0.007 0.000 0.822 406 L N -0.252 120.968 121.223 -0.005 0.000 2.422 406 L HA 0.632 4.967 4.340 -0.008 0.000 0.264 406 L C -1.672 175.199 176.870 0.002 0.000 0.984 406 L CA -1.255 53.585 54.840 0.000 0.000 0.819 406 L CB 2.281 44.339 42.059 -0.002 0.000 1.330 406 L HN -0.239 nan 8.230 nan 0.000 0.410 407 L N 3.593 124.823 121.223 0.013 0.000 2.406 407 L HA 0.572 4.907 4.340 -0.008 0.000 0.272 407 L C -1.061 175.830 176.870 0.035 0.000 0.980 407 L CA -0.262 54.589 54.840 0.018 0.000 0.831 407 L CB 1.536 43.606 42.059 0.019 0.000 1.253 407 L HN 0.593 nan 8.230 nan 0.000 0.406 408 K N 4.180 124.594 120.400 0.024 0.000 2.205 408 K HA 0.711 5.026 4.320 -0.008 0.000 0.279 408 K C -0.804 175.831 176.600 0.058 0.000 1.027 408 K CA -0.589 55.718 56.287 0.033 0.000 0.932 408 K CB 1.774 34.273 32.500 -0.002 0.000 1.032 408 K HN 0.552 nan 8.250 nan 0.000 0.466 409 V N -0.855 119.118 119.914 0.098 0.000 2.962 409 V HA 0.690 4.805 4.120 -0.008 0.000 0.313 409 V C -1.208 174.974 176.094 0.147 0.000 1.099 409 V CA -0.815 61.577 62.300 0.153 0.000 0.971 409 V CB 1.952 33.945 31.823 0.284 0.000 1.028 409 V HN 0.989 nan 8.190 nan 0.000 0.430 410 D N 0.124 120.627 120.400 0.171 0.000 2.768 410 D HA 0.829 5.465 4.640 -0.008 0.000 0.327 410 D C -0.035 176.381 176.300 0.192 0.000 1.302 410 D CA -0.024 54.065 54.000 0.147 0.000 0.897 410 D CB 1.097 41.952 40.800 0.092 0.000 1.420 410 D HN 2.067 nan 8.370 nan 0.000 0.494 411 G N -2.336 106.556 108.800 0.153 0.000 2.587 411 G HA2 0.401 4.356 3.960 -0.008 0.000 0.686 411 G HA3 0.401 4.356 3.960 -0.008 0.000 0.686 411 G C 0.708 175.698 174.900 0.149 0.000 1.236 411 G CA 0.094 45.295 45.100 0.168 0.000 0.820 411 G HN 1.208 nan 8.290 nan 0.000 0.645 412 G N 0.058 108.939 108.800 0.136 0.000 2.442 412 G HA2 0.206 4.162 3.960 -0.008 0.000 0.219 412 G HA3 0.206 4.162 3.960 -0.008 0.000 0.219 412 G C 2.018 176.969 174.900 0.085 0.000 1.141 412 G CA 2.651 47.813 45.100 0.104 0.000 0.763 412 G HN 2.040 nan 8.290 nan 0.000 0.554 413 A N 0.705 123.588 122.820 0.105 0.000 2.119 413 A HA 0.500 4.815 4.320 -0.008 0.000 0.216 413 A C 2.587 180.135 177.584 -0.060 0.000 1.152 413 A CA 1.520 53.580 52.037 0.038 0.000 0.708 413 A CB -0.360 18.683 19.000 0.072 0.000 0.805 413 A HN 0.717 nan 8.150 nan 0.000 0.460 414 A N -0.074 122.741 122.820 -0.008 0.000 2.216 414 A HA -0.068 4.248 4.320 -0.008 0.000 0.214 414 A C 1.910 179.460 177.584 -0.057 0.000 1.160 414 A CA 1.513 53.499 52.037 -0.085 0.000 0.725 414 A CB -0.438 18.609 19.000 0.079 0.000 0.784 414 A HN 0.536 nan 8.150 nan 0.000 0.472 415 K N 0.262 120.654 120.400 -0.014 0.000 2.283 415 K HA -0.109 4.206 4.320 -0.008 0.000 0.202 415 K C 0.489 177.078 176.600 -0.017 0.000 1.048 415 K CA 0.428 56.720 56.287 0.009 0.000 0.948 415 K CB -0.099 32.414 32.500 0.022 0.000 0.742 415 K HN 0.423 nan 8.250 nan 0.000 0.458 416 N N 2.154 120.810 118.700 -0.074 0.000 2.402 416 N HA -0.050 4.685 4.740 -0.008 0.000 0.259 416 N C -0.217 175.213 175.510 -0.132 0.000 1.167 416 N CA 0.239 53.233 53.050 -0.094 0.000 0.949 416 N CB 0.808 39.218 38.487 -0.128 0.000 1.212 416 N HN 0.101 nan 8.380 nan 0.000 0.493 417 D N 3.611 123.984 120.400 -0.045 0.000 2.123 417 D HA -0.174 4.461 4.640 -0.008 0.000 0.196 417 D C 1.808 178.047 176.300 -0.103 0.000 0.992 417 D CA 1.042 55.041 54.000 -0.001 0.000 0.833 417 D CB 0.278 41.168 40.800 0.150 0.000 0.954 417 D HN 0.547 nan 8.370 nan 0.000 0.455 418 L N 0.153 121.333 121.223 -0.073 0.000 2.042 418 L HA -0.186 4.149 4.340 -0.008 0.000 0.210 418 L C 2.467 179.257 176.870 -0.133 0.000 1.076 418 L CA 0.543 55.337 54.840 -0.077 0.000 0.749 418 L CB -0.321 41.694 42.059 -0.073 0.000 0.893 418 L HN 0.082 nan 8.230 nan 0.000 0.432 419 L N -0.931 120.174 121.223 -0.197 0.000 2.056 419 L HA -0.173 4.162 4.340 -0.008 0.000 0.207 419 L C 2.452 179.144 176.870 -0.298 0.000 1.078 419 L CA 1.707 56.409 54.840 -0.230 0.000 0.749 419 L CB -0.367 41.527 42.059 -0.275 0.000 0.901 419 L HN 0.151 nan 8.230 nan 0.000 0.433 420 M N -1.072 118.231 119.600 -0.495 0.000 2.175 420 M HA -0.176 4.299 4.480 -0.008 0.000 0.264 420 M C 2.307 178.200 176.300 -0.680 0.000 1.063 420 M CA 1.486 56.336 55.300 -0.751 0.000 1.119 420 M CB -1.236 30.587 32.600 -1.295 0.000 1.377 420 M HN 0.378 nan 8.290 nan 0.000 0.415 421 Q N 0.026 119.506 119.800 -0.533 0.000 2.119 421 Q HA -0.139 4.196 4.340 -0.008 0.000 0.201 421 Q C 1.860 177.820 176.000 -0.066 0.000 0.972 421 Q CA 1.564 57.283 55.803 -0.140 0.000 0.847 421 Q CB -0.556 28.214 28.738 0.054 0.000 0.903 421 Q HN 0.413 nan 8.270 nan 0.000 0.433 422 F N 0.422 120.241 119.950 -0.219 0.000 2.186 422 F HA -0.139 4.385 4.527 -0.005 0.000 0.299 422 F C 2.187 177.854 175.800 -0.222 0.000 1.090 422 F CA 1.736 59.616 58.000 -0.201 0.000 1.307 422 F CB -0.309 38.548 39.000 -0.239 0.000 1.019 422 F HN 0.190 nan 8.300 nan 0.000 0.489 423 Q N 0.819 120.507 119.800 -0.187 0.000 2.050 423 Q HA -0.130 4.205 4.340 -0.008 0.000 0.202 423 Q C 2.240 178.100 176.000 -0.234 0.000 0.980 423 Q CA 2.252 57.912 55.803 -0.238 0.000 0.840 423 Q CB -0.786 27.841 28.738 -0.184 0.000 0.898 423 Q HN 0.414 nan 8.270 nan 0.000 0.424 424 A N 0.394 123.112 122.820 -0.171 0.000 1.902 424 A HA -0.194 4.121 4.320 -0.008 0.000 0.217 424 A C 1.814 179.315 177.584 -0.138 0.000 1.181 424 A CA 1.793 53.772 52.037 -0.097 0.000 0.623 424 A CB -0.757 18.248 19.000 0.009 0.000 0.818 424 A HN 0.478 nan 8.150 nan 0.000 0.443 425 D N 0.115 120.401 120.400 -0.190 0.000 2.097 425 D HA -0.121 4.514 4.640 -0.008 0.000 0.195 425 D C 1.873 178.002 176.300 -0.285 0.000 0.989 425 D CA 1.055 54.930 54.000 -0.207 0.000 0.827 425 D CB -0.265 40.409 40.800 -0.210 0.000 0.966 425 D HN 0.340 nan 8.370 nan 0.000 0.456 426 I N 0.669 120.959 120.570 -0.467 0.000 2.315 426 I HA -0.139 4.026 4.170 -0.008 0.000 0.248 426 I C 2.441 178.376 176.117 -0.303 0.000 1.117 426 I CA 0.687 61.730 61.300 -0.428 0.000 1.404 426 I CB -0.849 36.785 38.000 -0.609 0.000 1.071 426 I HN 0.047 nan 8.210 nan 0.000 0.419 427 L N 0.050 121.117 121.223 -0.261 0.000 2.240 427 L HA -0.110 4.225 4.340 -0.008 0.000 0.211 427 L C 0.715 177.500 176.870 -0.142 0.000 1.106 427 L CA 0.730 55.452 54.840 -0.197 0.000 0.793 427 L CB -0.359 41.612 42.059 -0.146 0.000 0.927 427 L HN 0.261 nan 8.230 nan 0.000 0.446 428 D N 0.395 120.721 120.400 -0.125 0.000 2.775 428 D HA -0.194 4.441 4.640 -0.008 0.000 0.235 428 D C -0.353 175.912 176.300 -0.057 0.000 1.120 428 D CA 0.806 54.757 54.000 -0.082 0.000 0.708 428 D CB -1.019 39.737 40.800 -0.074 0.000 1.084 428 D HN 0.502 nan 8.370 nan 0.000 0.434 429 I N -4.336 116.203 120.570 -0.051 0.000 3.195 429 I HA 0.565 4.730 4.170 -0.008 0.000 0.313 429 I C -0.582 175.530 176.117 -0.008 0.000 1.237 429 I CA -1.183 60.099 61.300 -0.029 0.000 0.963 429 I CB 1.791 39.772 38.000 -0.031 0.000 1.278 429 I HN -0.314 nan 8.210 nan 0.000 0.460 430 D N 2.639 123.042 120.400 0.005 0.000 2.350 430 D HA 0.365 5.000 4.640 -0.008 0.000 0.249 430 D C -0.576 175.753 176.300 0.048 0.000 1.119 430 D CA 0.066 54.083 54.000 0.029 0.000 0.886 430 D CB 2.369 43.180 40.800 0.018 0.000 1.195 430 D HN 0.279 nan 8.370 nan 0.000 0.437 431 V N 2.848 122.824 119.914 0.102 0.000 2.376 431 V HA 0.147 4.262 4.120 -0.008 0.000 0.287 431 V C 0.011 176.227 176.094 0.204 0.000 1.015 431 V CA -0.672 61.707 62.300 0.132 0.000 0.834 431 V CB 1.514 33.405 31.823 0.112 0.000 1.001 431 V HN 0.413 nan 8.190 nan 0.000 0.428 432 Q N 5.151 125.030 119.800 0.132 0.000 2.368 432 Q HA 0.465 4.800 4.340 -0.008 0.000 0.256 432 Q C -0.134 175.946 176.000 0.133 0.000 0.980 432 Q CA -0.607 55.264 55.803 0.113 0.000 0.887 432 Q CB 1.121 29.886 28.738 0.045 0.000 1.221 432 Q HN 0.726 nan 8.270 nan 0.000 0.458 433 R N 2.519 123.131 120.500 0.186 0.000 2.357 433 R HA 0.529 4.864 4.340 -0.008 0.000 0.296 433 R C -0.796 175.564 176.300 0.101 0.000 1.052 433 R CA -0.101 56.102 56.100 0.172 0.000 0.988 433 R CB 1.011 31.473 30.300 0.269 0.000 1.025 433 R HN 0.703 nan 8.270 nan 0.000 0.469 434 A N 3.059 125.928 122.820 0.082 0.000 2.445 434 A HA 0.322 4.637 4.320 -0.008 0.000 0.242 434 A C 1.058 178.676 177.584 0.057 0.000 1.075 434 A CA 0.376 52.444 52.037 0.052 0.000 0.777 434 A CB 0.631 19.656 19.000 0.042 0.000 1.013 434 A HN 1.003 nan 8.150 nan 0.000 0.493 435 A N 2.159 125.004 122.820 0.042 0.000 2.067 435 A HA -0.003 4.312 4.320 -0.008 0.000 0.219 435 A C 0.735 178.352 177.584 0.056 0.000 1.158 435 A CA 0.904 52.968 52.037 0.044 0.000 0.661 435 A CB -0.258 18.762 19.000 0.034 0.000 0.801 435 A HN 0.737 nan 8.150 nan 0.000 0.452 436 N N 0.419 119.154 118.700 0.058 0.000 2.524 436 N HA 0.361 5.096 4.740 -0.008 0.000 0.261 436 N C 0.435 175.988 175.510 0.071 0.000 0.998 436 N CA -0.290 52.803 53.050 0.073 0.000 0.915 436 N CB 1.577 40.115 38.487 0.086 0.000 1.187 436 N HN 0.184 nan 8.380 nan 0.000 0.507 437 L N 0.785 122.054 121.223 0.077 0.000 2.187 437 L HA -0.179 4.156 4.340 -0.008 0.000 0.213 437 L C 0.535 177.456 176.870 0.086 0.000 1.100 437 L CA 1.362 56.252 54.840 0.083 0.000 0.765 437 L CB -0.270 41.839 42.059 0.083 0.000 0.904 437 L HN 0.392 nan 8.230 nan 0.000 0.437 438 E N -0.439 119.815 120.200 0.090 0.000 2.392 438 E HA 0.003 4.348 4.350 -0.008 0.000 0.307 438 E C 1.236 177.885 176.600 0.082 0.000 1.505 438 E CA 0.227 56.686 56.400 0.099 0.000 1.716 438 E CB -0.809 28.962 29.700 0.117 0.000 1.450 438 E HN 0.251 nan 8.360 nan 0.000 0.484 439 T N -3.104 111.480 114.554 0.049 0.000 2.995 439 T HA -0.158 4.187 4.350 -0.008 0.000 0.269 439 T C 1.553 176.248 174.700 -0.008 0.000 1.091 439 T CA 1.261 63.358 62.100 -0.006 0.000 1.128 439 T CB -0.423 68.444 68.868 -0.001 0.000 0.891 439 T HN 0.211 nan 8.240 nan 0.000 0.492 440 T N 2.226 116.804 114.554 0.040 0.000 2.674 440 T HA 0.051 4.396 4.350 -0.008 0.000 0.265 440 T C 2.453 177.182 174.700 0.048 0.000 1.039 440 T CA 1.466 63.596 62.100 0.051 0.000 1.150 440 T CB -0.861 68.051 68.868 0.073 0.000 0.864 440 T HN 0.621 nan 8.240 nan 0.000 0.427 441 A N 0.902 123.772 122.820 0.084 0.000 1.969 441 A HA 0.026 4.341 4.320 -0.008 0.000 0.218 441 A C 2.226 179.850 177.584 0.066 0.000 1.169 441 A CA 1.090 53.211 52.037 0.140 0.000 0.635 441 A CB -0.737 18.401 19.000 0.230 0.000 0.810 441 A HN 0.394 nan 8.150 nan 0.000 0.445 442 L N 0.072 121.232 121.223 -0.105 0.000 2.046 442 L HA -0.019 4.317 4.340 -0.008 0.000 0.208 442 L C 2.420 178.903 176.870 -0.645 0.000 1.077 442 L CA 2.148 56.627 54.840 -0.602 0.000 0.747 442 L CB -0.957 40.740 42.059 -0.602 0.000 0.896 442 L HN 0.311 nan 8.230 nan 0.000 0.432 443 G N -1.190 107.462 108.800 -0.246 0.000 2.418 443 G HA2 -0.265 3.690 3.960 -0.008 0.000 0.217 443 G HA3 -0.265 3.690 3.960 -0.008 0.000 0.217 443 G C 1.608 176.532 174.900 0.040 0.000 1.158 443 G CA 0.804 45.914 45.100 0.017 0.000 0.771 443 G HN 0.610 nan 8.290 nan 0.000 0.545 444 A N 1.197 124.020 122.820 0.006 0.000 1.902 444 A HA 0.265 4.580 4.320 -0.008 0.000 0.217 444 A C 2.825 180.459 177.584 0.083 0.000 1.181 444 A CA 2.288 54.349 52.037 0.040 0.000 0.623 444 A CB -0.822 18.218 19.000 0.067 0.000 0.818 444 A HN 0.807 nan 8.150 nan 0.000 0.443 445 A N -1.354 121.505 122.820 0.064 0.000 1.933 445 A HA -0.067 4.248 4.320 -0.008 0.000 0.218 445 A C 2.093 179.924 177.584 0.412 0.000 1.175 445 A CA 1.586 53.732 52.037 0.181 0.000 0.628 445 A CB -0.740 18.294 19.000 0.057 0.000 0.814 445 A HN 0.545 nan 8.150 nan 0.000 0.444 446 Y N 0.062 120.473 120.300 0.186 0.000 2.145 446 Y HA -0.108 4.437 4.550 -0.008 0.000 0.286 446 Y C 2.248 178.309 175.900 0.269 0.000 1.145 446 Y CA 0.733 58.975 58.100 0.237 0.000 1.148 446 Y CB -1.045 37.538 38.460 0.205 0.000 0.981 446 Y HN 0.197 nan 8.280 nan 0.000 0.507 447 L N -0.822 120.537 121.223 0.226 0.000 2.046 447 L HA -0.233 4.102 4.340 -0.008 0.000 0.208 447 L C 2.653 179.575 176.870 0.085 0.000 1.077 447 L CA 1.327 56.156 54.840 -0.018 0.000 0.747 447 L CB -0.893 41.042 42.059 -0.206 0.000 0.896 447 L HN 0.155 nan 8.230 nan 0.000 0.432 448 A N 0.211 123.109 122.820 0.130 0.000 1.898 448 A HA -0.078 4.237 4.320 -0.008 0.000 0.216 448 A C 2.417 180.072 177.584 0.119 0.000 1.181 448 A CA 1.556 53.645 52.037 0.087 0.000 0.620 448 A CB -1.222 17.819 19.000 0.069 0.000 0.819 448 A HN 0.433 nan 8.150 nan 0.000 0.442 449 G N -0.057 108.917 108.800 0.290 0.000 2.418 449 G HA2 -0.177 3.778 3.960 -0.008 0.000 0.217 449 G HA3 -0.177 3.778 3.960 -0.008 0.000 0.217 449 G C 1.545 176.644 174.900 0.331 0.000 1.158 449 G CA 1.077 46.375 45.100 0.329 0.000 0.771 449 G HN 0.430 nan 8.290 nan 0.000 0.545 450 L N 0.634 122.072 121.223 0.359 0.000 2.083 450 L HA -0.024 4.311 4.340 -0.008 0.000 0.209 450 L C 3.373 180.310 176.870 0.111 0.000 1.083 450 L CA 0.923 55.901 54.840 0.230 0.000 0.752 450 L CB -0.331 41.840 42.059 0.187 0.000 0.899 450 L HN 0.302 nan 8.230 nan 0.000 0.433 451 A N -0.093 122.766 122.820 0.064 0.000 1.969 451 A HA -0.117 4.198 4.320 -0.008 0.000 0.218 451 A C 1.949 179.523 177.584 -0.016 0.000 1.169 451 A CA 1.742 53.772 52.037 -0.011 0.000 0.635 451 A CB -0.588 18.364 19.000 -0.080 0.000 0.810 451 A HN 0.341 nan 8.150 nan 0.000 0.445 452 V N -4.178 115.738 119.914 0.003 0.000 3.444 452 V HA 0.566 4.681 4.120 -0.008 0.000 0.308 452 V C 1.143 177.255 176.094 0.030 0.000 1.371 452 V CA 0.443 62.741 62.300 -0.005 0.000 1.141 452 V CB -0.839 30.963 31.823 -0.036 0.000 1.037 452 V HN 1.413 nan 8.190 nan 0.000 0.433 453 G N 0.279 109.109 108.800 0.051 0.000 2.179 453 G HA2 -0.382 3.573 3.960 -0.008 0.000 0.257 453 G HA3 -0.382 3.573 3.960 -0.008 0.000 0.257 453 G C 0.330 175.248 174.900 0.029 0.000 1.010 453 G CA 0.695 45.822 45.100 0.044 0.000 0.736 453 G HN 0.652 nan 8.290 nan 0.000 0.513 454 F N -0.120 119.720 119.950 -0.184 0.000 2.186 454 F HA 0.314 4.835 4.527 -0.008 0.000 0.299 454 F C 0.999 176.480 175.800 -0.531 0.000 1.090 454 F CA 0.849 58.591 58.000 -0.430 0.000 1.307 454 F CB 0.157 38.761 39.000 -0.660 0.000 1.019 454 F HN 0.256 nan 8.300 nan 0.000 0.489 455 W N 0.982 122.326 121.300 0.074 0.000 2.739 455 W HA 0.280 4.935 4.660 -0.008 0.000 0.331 455 W C 0.727 177.232 176.519 -0.023 0.000 1.049 455 W CA -1.012 56.312 57.345 -0.035 0.000 1.234 455 W CB 1.322 30.776 29.460 -0.010 0.000 1.404 455 W HN -0.324 nan 8.180 nan 0.000 0.477 456 K N 1.137 121.626 120.400 0.148 0.000 2.228 456 K HA -0.033 4.283 4.320 -0.008 0.000 0.202 456 K C 0.509 177.140 176.600 0.052 0.000 1.051 456 K CA 1.198 57.528 56.287 0.072 0.000 0.960 456 K CB 0.291 32.809 32.500 0.030 0.000 0.743 456 K HN 0.618 nan 8.250 nan 0.000 0.458 457 D N -2.133 118.289 120.400 0.037 0.000 2.738 457 D HA 0.020 4.656 4.640 -0.008 0.000 0.308 457 D C 0.864 177.102 176.300 -0.104 0.000 1.311 457 D CA -0.608 53.377 54.000 -0.026 0.000 0.799 457 D CB 0.491 41.269 40.800 -0.037 0.000 1.332 457 D HN -0.185 nan 8.370 nan 0.000 0.441 458 L N 0.063 121.174 121.223 -0.187 0.000 2.083 458 L HA -0.143 4.192 4.340 -0.008 0.000 0.209 458 L C 1.729 178.457 176.870 -0.236 0.000 1.083 458 L CA 1.434 56.070 54.840 -0.340 0.000 0.752 458 L CB -0.492 41.240 42.059 -0.545 0.000 0.899 458 L HN 0.404 nan 8.230 nan 0.000 0.433 459 D N -0.076 120.233 120.400 -0.153 0.000 2.178 459 D HA -0.231 4.404 4.640 -0.008 0.000 0.201 459 D C 1.996 178.227 176.300 -0.115 0.000 0.980 459 D CA 1.278 55.214 54.000 -0.106 0.000 0.842 459 D CB 0.074 40.832 40.800 -0.070 0.000 0.948 459 D HN 0.473 nan 8.370 nan 0.000 0.472 460 E N 0.096 120.224 120.200 -0.121 0.000 2.152 460 E HA -0.141 4.204 4.350 -0.008 0.000 0.192 460 E C 1.936 178.380 176.600 -0.261 0.000 0.983 460 E CA 0.321 56.649 56.400 -0.120 0.000 0.818 460 E CB 0.112 29.795 29.700 -0.029 0.000 0.758 460 E HN 0.007 nan 8.360 nan 0.000 0.467 461 L N 1.373 122.365 121.223 -0.384 0.000 2.056 461 L HA -0.118 4.217 4.340 -0.008 0.000 0.207 461 L C 2.114 178.739 176.870 -0.408 0.000 1.078 461 L CA 1.706 56.154 54.840 -0.654 0.000 0.749 461 L CB -0.467 41.135 42.059 -0.762 0.000 0.901 461 L HN 0.044 nan 8.230 nan 0.000 0.433 462 K N -0.692 119.574 120.400 -0.224 0.000 2.097 462 K HA -0.137 4.178 4.320 -0.008 0.000 0.206 462 K C 2.200 178.728 176.600 -0.119 0.000 1.049 462 K CA 1.479 57.687 56.287 -0.131 0.000 0.933 462 K CB -0.314 32.147 32.500 -0.066 0.000 0.717 462 K HN 0.445 nan 8.250 nan 0.000 0.442 463 S N 1.751 117.378 115.700 -0.121 0.000 2.400 463 S HA -0.185 4.280 4.470 -0.008 0.000 0.232 463 S C 1.874 176.429 174.600 -0.075 0.000 1.025 463 S CA 1.430 59.580 58.200 -0.083 0.000 0.993 463 S CB -0.498 62.660 63.200 -0.069 0.000 0.808 463 S HN 0.424 nan 8.310 nan 0.000 0.478 464 M N 0.557 120.090 119.600 -0.111 0.000 2.493 464 M HA 0.599 5.075 4.480 -0.008 0.000 0.244 464 M C 0.540 176.812 176.300 -0.046 0.000 1.182 464 M CA -0.324 54.937 55.300 -0.066 0.000 0.981 464 M CB -0.246 32.313 32.600 -0.069 0.000 1.551 464 M HN 0.213 nan 8.290 nan 0.000 0.476 465 A N 1.850 124.633 122.820 -0.062 0.000 2.555 465 A HA 0.205 4.520 4.320 -0.008 0.000 0.233 465 A C -0.122 177.451 177.584 -0.018 0.000 1.060 465 A CA 0.237 52.248 52.037 -0.044 0.000 0.759 465 A CB 0.117 19.081 19.000 -0.060 0.000 0.995 465 A HN 0.589 nan 8.150 nan 0.000 0.506 466 E N 0.726 120.922 120.200 -0.007 0.000 2.199 466 E HA 0.417 4.763 4.350 -0.008 0.000 0.269 466 E C -0.979 175.619 176.600 -0.004 0.000 0.899 466 E CA -0.493 55.910 56.400 0.004 0.000 0.772 466 E CB 0.930 30.644 29.700 0.023 0.000 1.155 466 E HN 0.538 nan 8.360 nan 0.000 0.408 467 E N 2.215 122.412 120.200 -0.005 0.000 2.167 467 E HA 0.420 4.765 4.350 -0.008 0.000 0.284 467 E C -0.030 176.565 176.600 -0.008 0.000 1.016 467 E CA -0.380 56.013 56.400 -0.012 0.000 0.817 467 E CB 1.362 31.051 29.700 -0.018 0.000 1.080 467 E HN 0.597 nan 8.360 nan 0.000 0.397 468 G N 1.600 110.396 108.800 -0.006 0.000 2.521 468 G HA2 0.261 4.216 3.960 -0.008 0.000 0.323 468 G HA3 0.261 4.216 3.960 -0.008 0.000 0.323 468 G C -0.316 174.566 174.900 -0.030 0.000 1.211 468 G CA -0.610 44.491 45.100 0.001 0.000 0.979 468 G HN 0.373 nan 8.290 nan 0.000 0.490 469 Q N -0.500 119.274 119.800 -0.044 0.000 2.274 469 Q HA 0.312 4.647 4.340 -0.008 0.000 0.280 469 Q C -0.100 175.756 176.000 -0.240 0.000 1.047 469 Q CA 0.136 55.831 55.803 -0.181 0.000 0.907 469 Q CB 0.784 29.385 28.738 -0.229 0.000 1.171 469 Q HN 0.415 nan 8.270 nan 0.000 0.381 470 M N 5.012 124.425 119.600 -0.312 0.000 2.209 470 M HA 0.486 4.961 4.480 -0.008 0.000 0.355 470 M C -1.845 174.207 176.300 -0.414 0.000 1.171 470 M CA -0.094 55.075 55.300 -0.218 0.000 1.069 470 M CB 0.640 33.168 32.600 -0.121 0.000 1.622 470 M HN 0.575 nan 8.290 nan 0.000 0.459 471 F N 3.098 123.038 119.950 -0.017 0.000 2.426 471 F HA 0.573 5.094 4.527 -0.010 0.000 0.348 471 F C 0.261 176.045 175.800 -0.026 0.000 1.124 471 F CA -0.504 57.483 58.000 -0.022 0.000 1.008 471 F CB 1.673 40.658 39.000 -0.026 0.000 1.139 471 F HN 0.643 nan 8.300 nan 0.000 0.452 472 T N 1.400 116.016 114.554 0.103 0.000 2.855 472 T HA 0.590 4.935 4.350 -0.008 0.000 0.281 472 T C -2.913 171.815 174.700 0.048 0.000 1.007 472 T CA -2.886 59.245 62.100 0.051 0.000 1.009 472 T CB 1.759 70.633 68.868 0.010 0.000 0.983 472 T HN 0.099 nan 8.240 nan 0.000 0.455 473 P HA 0.185 nan 4.420 nan 0.000 0.265 473 P C 0.144 177.444 177.300 0.001 0.000 1.193 473 P CA -0.142 62.955 63.100 -0.005 0.000 0.765 473 P CB 0.226 31.911 31.700 -0.026 0.000 0.823 474 E N 1.699 121.900 120.200 0.001 0.000 2.945 474 E HA 0.209 4.554 4.350 -0.008 0.000 0.196 474 E C -0.367 176.236 176.600 0.006 0.000 0.965 474 E CA -0.298 56.107 56.400 0.008 0.000 1.270 474 E CB 0.206 29.919 29.700 0.021 0.000 1.045 474 E HN 0.305 nan 8.360 nan 0.000 0.474 475 M N 2.295 121.890 119.600 -0.008 0.000 2.227 475 M HA 0.478 4.953 4.480 -0.008 0.000 0.335 475 M C -2.729 173.568 176.300 -0.005 0.000 1.053 475 M CA -1.938 53.359 55.300 -0.005 0.000 0.973 475 M CB 1.579 34.163 32.600 -0.027 0.000 1.623 475 M HN -0.201 nan 8.290 nan 0.000 0.434 476 P HA 0.109 nan 4.420 nan 0.000 0.267 476 P C -0.095 177.212 177.300 0.011 0.000 1.200 476 P CA 0.064 63.170 63.100 0.010 0.000 0.772 476 P CB 0.646 32.357 31.700 0.018 0.000 0.855 477 A N 2.392 125.218 122.820 0.010 0.000 1.917 477 A HA -0.275 4.040 4.320 -0.008 0.000 0.219 477 A C 2.111 179.712 177.584 0.028 0.000 1.182 477 A CA 1.960 54.005 52.037 0.013 0.000 0.633 477 A CB -1.139 17.868 19.000 0.012 0.000 0.819 477 A HN 0.719 nan 8.150 nan 0.000 0.448 478 E N -0.328 119.891 120.200 0.031 0.000 2.023 478 E HA -0.289 4.056 4.350 -0.008 0.000 0.196 478 E C 2.105 178.739 176.600 0.057 0.000 1.003 478 E CA 1.684 58.109 56.400 0.041 0.000 0.809 478 E CB -0.256 29.466 29.700 0.036 0.000 0.755 478 E HN 0.782 nan 8.360 nan 0.000 0.449 479 E N 0.476 120.709 120.200 0.056 0.000 2.077 479 E HA -0.251 4.095 4.350 -0.008 0.000 0.193 479 E C 2.365 179.022 176.600 0.094 0.000 0.989 479 E CA 1.084 57.529 56.400 0.076 0.000 0.800 479 E CB -0.143 29.598 29.700 0.069 0.000 0.746 479 E HN 0.121 nan 8.360 nan 0.000 0.452 480 R N 0.365 120.901 120.500 0.060 0.000 2.094 480 R HA -0.191 4.144 4.340 -0.008 0.000 0.239 480 R C 1.783 178.151 176.300 0.113 0.000 1.137 480 R CA 2.276 58.404 56.100 0.047 0.000 0.943 480 R CB -0.168 30.128 30.300 -0.006 0.000 0.850 480 R HN 0.249 nan 8.270 nan 0.000 0.433 481 D N -0.079 120.384 120.400 0.104 0.000 2.144 481 D HA -0.128 4.507 4.640 -0.008 0.000 0.200 481 D C 1.553 177.946 176.300 0.155 0.000 0.978 481 D CA 0.853 54.937 54.000 0.140 0.000 0.833 481 D CB -0.405 40.451 40.800 0.094 0.000 0.961 481 D HN 0.278 nan 8.370 nan 0.000 0.470 482 N N 0.669 119.448 118.700 0.132 0.000 2.106 482 N HA -0.054 4.681 4.740 -0.008 0.000 0.188 482 N C 2.171 177.794 175.510 0.188 0.000 1.029 482 N CA 0.379 53.505 53.050 0.128 0.000 0.848 482 N CB -0.331 38.225 38.487 0.114 0.000 1.007 482 N HN 0.223 nan 8.380 nan 0.000 0.423 483 L N -0.333 121.045 121.223 0.258 0.000 2.012 483 L HA -0.225 4.110 4.340 -0.008 0.000 0.210 483 L C 2.349 179.443 176.870 0.373 0.000 1.073 483 L CA 1.336 56.418 54.840 0.403 0.000 0.748 483 L CB -0.528 41.821 42.059 0.482 0.000 0.891 483 L HN 0.183 nan 8.230 nan 0.000 0.431 484 Y N 0.865 121.278 120.300 0.188 0.000 2.263 484 Y HA -0.243 4.302 4.550 -0.009 0.000 0.292 484 Y C 2.533 178.442 175.900 0.015 0.000 1.130 484 Y CA 1.672 59.830 58.100 0.097 0.000 1.179 484 Y CB -0.092 38.446 38.460 0.130 0.000 0.998 484 Y HN 0.183 nan 8.280 nan 0.000 0.532 485 E N -0.195 119.984 120.200 -0.034 0.000 2.110 485 E HA -0.090 4.255 4.350 -0.008 0.000 0.193 485 E C 2.423 178.849 176.600 -0.290 0.000 0.988 485 E CA 1.574 57.871 56.400 -0.171 0.000 0.804 485 E CB -0.896 28.773 29.700 -0.051 0.000 0.745 485 E HN 0.481 nan 8.360 nan 0.000 0.458 486 G N 0.604 109.255 108.800 -0.249 0.000 2.408 486 G HA2 -0.274 3.681 3.960 -0.008 0.000 0.217 486 G HA3 -0.274 3.681 3.960 -0.008 0.000 0.217 486 G C 1.438 175.644 174.900 -1.157 0.000 1.150 486 G CA 0.705 45.493 45.100 -0.519 0.000 0.776 486 G HN 0.471 nan 8.290 nan 0.000 0.542 487 W N 1.748 122.295 121.300 -1.254 0.000 2.355 487 W HA -0.070 4.585 4.660 -0.008 0.000 0.309 487 W C 2.131 178.187 176.519 -0.771 0.000 1.206 487 W CA 1.506 58.161 57.345 -1.149 0.000 1.284 487 W CB -0.128 28.687 29.460 -1.075 0.000 1.145 487 W HN 0.207 nan 8.180 nan 0.000 0.502 488 K N 0.320 120.285 120.400 -0.725 0.000 2.063 488 K HA -0.229 4.086 4.320 -0.008 0.000 0.208 488 K C 2.202 178.433 176.600 -0.614 0.000 1.048 488 K CA 2.074 57.974 56.287 -0.646 0.000 0.928 488 K CB -0.474 31.739 32.500 -0.479 0.000 0.713 488 K HN 0.290 nan 8.250 nan 0.000 0.442 489 Q N -0.099 119.352 119.800 -0.582 0.000 2.172 489 Q HA -0.059 4.276 4.340 -0.008 0.000 0.200 489 Q C 2.164 177.742 176.000 -0.702 0.000 0.964 489 Q CA 1.123 56.612 55.803 -0.522 0.000 0.855 489 Q CB -0.046 28.445 28.738 -0.412 0.000 0.918 489 Q HN 0.343 nan 8.270 nan 0.000 0.444 490 A N 0.448 122.730 122.820 -0.897 0.000 1.897 490 A HA -0.104 4.211 4.320 -0.008 0.000 0.215 490 A C 2.319 179.334 177.584 -0.948 0.000 1.181 490 A CA 1.060 52.437 52.037 -1.101 0.000 0.620 490 A CB -0.594 17.904 19.000 -0.837 0.000 0.821 490 A HN 0.187 nan 8.150 nan 0.000 0.443 491 V N 0.019 119.344 119.914 -0.982 0.000 2.407 491 V HA -0.247 3.868 4.120 -0.008 0.000 0.248 491 V C 3.040 178.771 176.094 -0.605 0.000 1.055 491 V CA 1.883 63.655 62.300 -0.880 0.000 1.049 491 V CB -1.202 29.930 31.823 -1.152 0.000 0.662 491 V HN 0.608 nan 8.190 nan 0.000 0.455 492 A N 0.029 122.527 122.820 -0.536 0.000 1.902 492 A HA -0.117 4.199 4.320 -0.008 0.000 0.217 492 A C 2.425 179.834 177.584 -0.292 0.000 1.181 492 A CA 2.077 53.904 52.037 -0.350 0.000 0.623 492 A CB -0.752 18.070 19.000 -0.297 0.000 0.818 492 A HN 0.567 nan 8.150 nan 0.000 0.443 493 A N -1.060 121.516 122.820 -0.408 0.000 1.930 493 A HA -0.064 4.251 4.320 -0.008 0.000 0.217 493 A C 2.280 179.833 177.584 -0.052 0.000 1.175 493 A CA 2.214 54.072 52.037 -0.297 0.000 0.627 493 A CB -1.235 17.379 19.000 -0.644 0.000 0.815 493 A HN 0.427 nan 8.150 nan 0.000 0.443 494 T N 0.265 114.776 114.554 -0.072 0.000 2.746 494 T HA -0.175 4.170 4.350 -0.008 0.000 0.267 494 T C 1.894 176.624 174.700 0.049 0.000 1.039 494 T CA 1.717 63.879 62.100 0.103 0.000 1.142 494 T CB -0.265 68.593 68.868 -0.017 0.000 0.866 494 T HN 0.625 nan 8.240 nan 0.000 0.444 495 Q N 0.537 120.296 119.800 -0.067 0.000 2.436 495 Q HA -0.040 4.295 4.340 -0.008 0.000 0.209 495 Q C 2.480 178.490 176.000 0.016 0.000 0.965 495 Q CA 1.275 57.055 55.803 -0.038 0.000 0.910 495 Q CB -0.190 28.489 28.738 -0.098 0.000 0.980 495 Q HN 0.689 nan 8.270 nan 0.000 0.491 496 T N -2.492 112.086 114.554 0.040 0.000 3.067 496 T HA -0.025 4.320 4.350 -0.008 0.000 0.261 496 T C 0.334 175.112 174.700 0.129 0.000 1.110 496 T CA -0.186 61.950 62.100 0.060 0.000 1.113 496 T CB -0.087 68.808 68.868 0.045 0.000 0.917 496 T HN 0.098 nan 8.240 nan 0.000 0.499 497 F N 2.780 122.753 119.950 0.038 0.000 2.368 497 F HA 0.497 5.020 4.527 -0.007 0.000 0.362 497 F C 0.361 176.208 175.800 0.079 0.000 1.137 497 F CA -1.107 56.934 58.000 0.068 0.000 1.161 497 F CB 0.515 39.559 39.000 0.073 0.000 1.265 497 F HN -0.187 nan 8.300 nan 0.000 0.530 498 K N 7.184 127.394 120.400 -0.316 0.000 2.934 498 K HA 0.067 4.383 4.320 -0.008 0.000 0.210 498 K C -0.542 175.874 176.600 -0.305 0.000 1.122 498 K CA -0.424 55.720 56.287 -0.238 0.000 1.033 498 K CB -0.080 32.365 32.500 -0.091 0.000 0.779 498 K HN 0.524 nan 8.250 nan 0.000 0.459 499 F N 2.768 122.256 119.950 -0.770 0.000 2.602 499 F HA -0.009 4.513 4.527 -0.008 0.000 0.385 499 F C 0.209 175.852 175.800 -0.262 0.000 1.063 499 F CA 0.413 58.105 58.000 -0.514 0.000 1.233 499 F CB 0.398 39.011 39.000 -0.644 0.000 1.067 499 F HN -0.111 nan 8.300 nan 0.000 0.564 500 K N 6.173 126.030 120.400 -0.905 0.000 2.535 500 K HA 0.654 4.969 4.320 -0.008 0.000 0.253 500 K C -0.630 175.399 176.600 -0.953 0.000 0.953 500 K CA -0.825 55.011 56.287 -0.753 0.000 0.863 500 K CB 1.171 33.465 32.500 -0.343 0.000 1.111 500 K HN 0.825 nan 8.250 nan 0.000 0.431 501 A N 4.005 126.251 122.820 -0.957 0.000 2.555 501 A HA 0.123 4.438 4.320 -0.008 0.000 0.233 501 A C 0.002 177.443 177.584 -0.237 0.000 1.060 501 A CA 0.658 52.389 52.037 -0.510 0.000 0.759 501 A CB -0.024 18.861 19.000 -0.192 0.000 0.995 501 A HN 1.033 nan 8.150 nan 0.000 0.506 502 K N 0.000 120.344 120.400 -0.094 0.000 2.780 502 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 502 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 502 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 502 K HN 0.000 nan 8.250 nan 0.000 0.543