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 3kwl_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHXSVLKLH VKVFRFETNK DYNPAYESYF LEYQEDQYLL DLLKQLKGVS DATA SEQUENCE YSENIALKIN QIAVFEDAKV SDLVAFFSKE WVLDPLSKRY ALKDLXIDEK DATA SEQUENCE AVLKNYEDFF KQVPYITKGE KEELEKFIQI NFINPQTNPK YLGDGFFLYV DATA SEQUENCE KWLXKRYPTE RDRLLEXISQ PESGVXNFLS VAHYLYKNDD NIDHEIYELQ DATA SEQUENCE EILTNSKIKP WKDFSKNLLS LFQYHSNPPK TPNPPKTCAL FNAYAKHLDV DATA SEQUENCE QSLLKSAKLY LEKXGQKTID LPFCYDGGYY GKIISTHDFL TASAYNLALA DATA SEQUENCE KANGVSLIFC EEDAYLNILH AKEVLDNNPE IINSVNEKLK KYQLVYEKDI DATA SEQUENCE EIVYLNEWVN EFLAWELKSP FDAFVGAEFS RIKQSDHFFN KIHLKAPHFL DATA SEQUENCE ESFQNYAPLL EVNEASGLLQ CAHLRYLGID LGADFLIAHS LGLFYAFENL DATA SEQUENCE SLKASKIYKR DNDNTPTLFL PQIALXAXGE KNKQDLGLDT HYHKVTFI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.940 3.960 -0.033 0.000 0.244 -2 G C 0.000 174.906 174.900 0.011 0.000 0.946 -2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 -1 S N -1.296 114.411 115.700 0.011 0.000 2.570 -1 S HA 0.625 5.075 4.470 -0.033 0.000 0.286 -1 S C -0.362 174.263 174.600 0.042 0.000 1.099 -1 S CA -0.672 57.548 58.200 0.033 0.000 0.913 -1 S CB 1.737 64.952 63.200 0.026 0.000 1.085 -1 S HN 0.940 nan 8.310 nan 0.000 0.480 3 V N 5.212 125.082 119.914 -0.073 0.000 3.621 3 V HA 0.372 4.472 4.120 -0.033 0.000 0.263 3 V C 0.476 176.507 176.094 -0.104 0.000 1.272 3 V CA 0.512 62.768 62.300 -0.074 0.000 1.080 3 V CB 0.265 32.042 31.823 -0.076 0.000 0.816 3 V HN 0.788 nan 8.190 nan 0.000 0.451 4 L N 2.320 123.400 121.223 -0.238 0.000 2.399 4 L HA 0.369 4.689 4.340 -0.033 0.000 0.257 4 L C -0.144 176.468 176.870 -0.430 0.000 1.236 4 L CA 0.426 54.893 54.840 -0.623 0.000 1.144 4 L CB -0.434 41.005 42.059 -1.032 0.000 1.379 4 L HN 0.143 nan 8.230 nan 0.000 0.414 5 K N 3.289 123.662 120.400 -0.045 0.000 2.464 5 K HA 0.721 5.021 4.320 -0.033 0.000 0.253 5 K C -1.134 175.556 176.600 0.149 0.000 0.933 5 K CA -0.764 55.572 56.287 0.081 0.000 0.801 5 K CB 3.200 35.739 32.500 0.065 0.000 1.271 5 K HN 0.246 nan 8.250 nan 0.000 0.430 6 L N 1.317 122.584 121.223 0.074 0.000 2.341 6 L HA 0.423 4.743 4.340 -0.033 0.000 0.267 6 L C -0.433 176.407 176.870 -0.050 0.000 1.009 6 L CA -0.919 53.851 54.840 -0.117 0.000 0.819 6 L CB 2.055 43.838 42.059 -0.460 0.000 1.323 6 L HN 0.657 nan 8.230 nan 0.000 0.425 7 H N 2.073 121.003 119.070 -0.233 0.000 2.623 7 H HA 0.516 5.051 4.556 -0.034 0.000 0.299 7 H C -1.522 173.616 175.328 -0.317 0.000 1.052 7 H CA -0.747 55.060 56.048 -0.402 0.000 1.231 7 H CB 1.334 30.921 29.762 -0.291 0.000 1.389 7 H HN 0.267 nan 8.280 nan 0.000 0.469 8 V N 6.654 126.482 119.914 -0.144 0.000 2.347 8 V HA 0.196 4.296 4.120 -0.033 0.000 0.280 8 V C -0.169 175.929 176.094 0.007 0.000 1.021 8 V CA -0.771 61.478 62.300 -0.085 0.000 0.847 8 V CB 1.271 33.057 31.823 -0.062 0.000 0.990 8 V HN 0.736 nan 8.190 nan 0.000 0.444 9 K N 3.735 124.099 120.400 -0.060 0.000 2.211 9 K HA 0.685 4.985 4.320 -0.033 0.000 0.275 9 K C -1.049 175.726 176.600 0.292 0.000 1.024 9 K CA -0.513 55.826 56.287 0.088 0.000 0.887 9 K CB 2.018 34.472 32.500 -0.076 0.000 1.084 9 K HN 0.461 nan 8.250 nan 0.000 0.463 10 V N 4.343 124.501 119.914 0.406 0.000 2.444 10 V HA 0.203 4.303 4.120 -0.033 0.000 0.294 10 V C -0.521 175.758 176.094 0.309 0.000 1.022 10 V CA -0.969 61.545 62.300 0.357 0.000 0.850 10 V CB 0.957 32.952 31.823 0.287 0.000 0.992 10 V HN 0.623 nan 8.190 nan 0.000 0.426 11 F N 6.554 126.525 119.950 0.034 0.000 2.557 11 F HA 0.336 4.844 4.527 -0.032 0.000 0.384 11 F C 0.595 176.343 175.800 -0.087 0.000 1.057 11 F CA 0.207 58.005 58.000 -0.337 0.000 1.169 11 F CB 0.177 39.044 39.000 -0.222 0.000 1.070 11 F HN 0.365 nan 8.300 nan 0.000 0.554 12 R N 7.293 127.502 120.500 -0.485 0.000 2.393 12 R HA 0.541 4.861 4.340 -0.033 0.000 0.315 12 R C -1.669 174.497 176.300 -0.224 0.000 0.952 12 R CA -0.859 55.116 56.100 -0.208 0.000 0.842 12 R CB 1.315 31.582 30.300 -0.055 0.000 1.163 12 R HN 0.699 nan 8.270 nan 0.000 0.450 13 F N 0.303 120.099 119.950 -0.257 0.000 2.725 13 F HA 0.279 4.809 4.527 0.006 0.000 0.311 13 F C -1.505 174.167 175.800 -0.213 0.000 1.121 13 F CA -0.593 57.202 58.000 -0.342 0.000 0.978 13 F CB 1.684 40.297 39.000 -0.643 0.000 1.274 13 F HN 0.464 nan 8.300 nan 0.000 0.440 14 E N 2.864 122.301 120.200 -1.272 0.000 2.241 14 E HA 0.225 4.555 4.350 -0.033 0.000 0.263 14 E C -0.236 175.548 176.600 -1.361 0.000 0.882 14 E CA -0.555 55.259 56.400 -0.976 0.000 0.769 14 E CB 2.200 31.608 29.700 -0.487 0.000 1.185 14 E HN 0.700 nan 8.360 nan 0.000 0.415 15 T N 1.646 115.640 114.554 -0.933 0.000 2.881 15 T HA -0.123 4.207 4.350 -0.033 0.000 0.270 15 T C 1.324 175.819 174.700 -0.342 0.000 1.068 15 T CA 1.967 63.731 62.100 -0.559 0.000 1.131 15 T CB -0.033 68.757 68.868 -0.130 0.000 0.871 15 T HN 0.497 nan 8.240 nan 0.000 0.479 16 N N 0.096 118.614 118.700 -0.303 0.000 2.280 16 N HA 0.102 4.822 4.740 -0.033 0.000 0.192 16 N C 0.246 175.636 175.510 -0.200 0.000 1.109 16 N CA -0.015 52.922 53.050 -0.188 0.000 0.855 16 N CB 0.129 38.544 38.487 -0.120 0.000 0.974 16 N HN 0.319 nan 8.380 nan 0.000 0.482 17 K N 0.155 120.359 120.400 -0.327 0.000 2.238 17 K HA 0.159 4.459 4.320 -0.033 0.000 0.239 17 K C -0.303 176.113 176.600 -0.306 0.000 0.987 17 K CA -0.545 55.578 56.287 -0.274 0.000 0.857 17 K CB 1.174 33.530 32.500 -0.240 0.000 1.154 17 K HN 0.020 nan 8.250 nan 0.000 0.439 18 D N -0.515 119.801 120.400 -0.140 0.000 2.340 18 D HA -0.033 4.587 4.640 -0.033 0.000 0.217 18 D C -0.139 176.158 176.300 -0.005 0.000 1.081 18 D CA -0.124 53.835 54.000 -0.068 0.000 0.842 18 D CB -0.431 40.365 40.800 -0.007 0.000 0.934 18 D HN 0.394 nan 8.370 nan 0.000 0.511 19 Y N -0.359 119.932 120.300 -0.014 0.000 2.299 19 Y HA 0.496 5.017 4.550 -0.048 0.000 0.326 19 Y C 0.358 176.311 175.900 0.089 0.000 1.164 19 Y CA -1.616 56.492 58.100 0.014 0.000 1.234 19 Y CB 0.263 38.714 38.460 -0.015 0.000 1.219 19 Y HN -0.339 nan 8.280 nan 0.000 0.497 20 N N 4.144 122.966 118.700 0.204 0.000 2.453 20 N HA 0.138 4.858 4.740 -0.033 0.000 0.253 20 N C -2.487 173.119 175.510 0.160 0.000 1.252 20 N CA -1.354 51.779 53.050 0.139 0.000 0.917 20 N CB 0.071 38.606 38.487 0.080 0.000 1.117 20 N HN 0.539 nan 8.380 nan 0.000 0.442 21 P HA 0.155 nan 4.420 nan 0.000 0.266 21 P C -1.157 176.042 177.300 -0.169 0.000 1.195 21 P CA -0.042 62.901 63.100 -0.262 0.000 0.768 21 P CB 0.547 31.927 31.700 -0.534 0.000 0.838 22 A N 2.610 125.275 122.820 -0.258 0.000 2.572 22 A HA 0.641 4.940 4.320 -0.033 0.000 0.295 22 A C -1.738 175.706 177.584 -0.233 0.000 1.072 22 A CA -0.572 51.395 52.037 -0.118 0.000 0.691 22 A CB 1.030 20.024 19.000 -0.011 0.000 1.291 22 A HN 0.393 nan 8.150 nan 0.000 0.404 23 Y N 1.051 121.379 120.300 0.048 0.000 2.330 23 Y HA 0.450 4.984 4.550 -0.027 0.000 0.336 23 Y C 0.678 176.616 175.900 0.062 0.000 1.036 23 Y CA -0.042 58.107 58.100 0.082 0.000 1.125 23 Y CB 1.608 40.130 38.460 0.103 0.000 1.194 23 Y HN 0.736 nan 8.280 nan 0.000 0.469 24 E N 0.919 121.247 120.200 0.214 0.000 2.166 24 E HA 0.572 4.902 4.350 -0.033 0.000 0.275 24 E C -1.061 175.611 176.600 0.120 0.000 0.941 24 E CA -0.952 55.514 56.400 0.109 0.000 0.784 24 E CB 1.560 31.264 29.700 0.007 0.000 1.115 24 E HN 0.336 nan 8.360 nan 0.000 0.399 25 S N 2.257 117.978 115.700 0.034 0.000 2.513 25 S HA 0.269 4.719 4.470 -0.033 0.000 0.276 25 S C -1.188 173.309 174.600 -0.171 0.000 1.254 25 S CA -0.410 57.823 58.200 0.056 0.000 1.053 25 S CB 0.064 63.371 63.200 0.178 0.000 0.958 25 S HN 0.394 nan 8.310 nan 0.000 0.491 26 Y N 1.466 121.703 120.300 -0.104 0.000 2.409 26 Y HA 0.478 5.006 4.550 -0.037 0.000 0.343 26 Y C -0.605 175.097 175.900 -0.329 0.000 0.973 26 Y CA -0.935 57.106 58.100 -0.098 0.000 1.064 26 Y CB 1.139 39.576 38.460 -0.038 0.000 1.207 26 Y HN 0.542 nan 8.280 nan 0.000 0.452 27 F N 4.398 124.434 119.950 0.142 0.000 2.308 27 F HA 0.469 4.976 4.527 -0.033 0.000 0.370 27 F C -0.534 175.306 175.800 0.067 0.000 1.100 27 F CA -0.524 57.510 58.000 0.057 0.000 1.108 27 F CB 0.492 39.467 39.000 -0.042 0.000 1.293 27 F HN 0.177 nan 8.300 nan 0.000 0.478 28 L N 3.118 124.426 121.223 0.143 0.000 2.325 28 L HA 0.500 4.820 4.340 -0.033 0.000 0.278 28 L C -0.109 176.820 176.870 0.098 0.000 1.023 28 L CA -0.844 54.055 54.840 0.097 0.000 0.811 28 L CB 1.880 43.948 42.059 0.015 0.000 1.249 28 L HN 0.484 nan 8.230 nan 0.000 0.431 29 E N 1.558 121.808 120.200 0.082 0.000 2.242 29 E HA 0.426 4.756 4.350 -0.033 0.000 0.275 29 E C -1.541 175.119 176.600 0.099 0.000 1.002 29 E CA -0.498 55.930 56.400 0.047 0.000 0.841 29 E CB 1.877 31.580 29.700 0.005 0.000 1.109 29 E HN 0.417 nan 8.360 nan 0.000 0.394 30 Y N -0.513 119.771 120.300 -0.027 0.000 2.634 30 Y HA 0.623 5.153 4.550 -0.033 0.000 0.340 30 Y C -0.844 175.052 175.900 -0.006 0.000 1.058 30 Y CA -1.277 56.807 58.100 -0.026 0.000 1.081 30 Y CB 1.029 39.458 38.460 -0.052 0.000 1.295 30 Y HN 0.271 nan 8.280 nan 0.000 0.487 31 Q N 0.692 120.561 119.800 0.115 0.000 2.351 31 Q HA 0.244 4.564 4.340 -0.033 0.000 0.273 31 Q C 0.684 176.775 176.000 0.152 0.000 1.077 31 Q CA -0.510 55.311 55.803 0.031 0.000 0.843 31 Q CB 1.976 30.732 28.738 0.030 0.000 1.367 31 Q HN 0.823 nan 8.270 nan 0.000 0.449 32 E N 0.547 120.795 120.200 0.079 0.000 2.219 32 E HA -0.272 4.058 4.350 -0.033 0.000 0.198 32 E C 0.111 176.739 176.600 0.047 0.000 0.998 32 E CA 1.789 58.248 56.400 0.098 0.000 0.818 32 E CB -0.032 29.700 29.700 0.053 0.000 0.741 32 E HN 0.696 nan 8.360 nan 0.000 0.477 33 D N 0.470 120.891 120.400 0.034 0.000 2.348 33 D HA -0.073 4.547 4.640 -0.033 0.000 0.211 33 D C 0.478 176.746 176.300 -0.052 0.000 0.998 33 D CA 0.108 54.108 54.000 -0.000 0.000 0.873 33 D CB 0.010 40.839 40.800 0.048 0.000 0.925 33 D HN 0.289 nan 8.370 nan 0.000 0.524 34 Q N -0.246 119.547 119.800 -0.013 0.000 2.312 34 Q HA 0.366 4.686 4.340 -0.033 0.000 0.236 34 Q C -0.931 174.983 176.000 -0.144 0.000 0.965 34 Q CA -0.322 55.498 55.803 0.030 0.000 0.894 34 Q CB 1.153 29.955 28.738 0.107 0.000 1.225 34 Q HN 0.183 nan 8.270 nan 0.000 0.478 35 Y N -0.149 120.179 120.300 0.047 0.000 2.602 35 Y HA 0.108 4.638 4.550 -0.034 0.000 0.330 35 Y C 0.811 176.719 175.900 0.013 0.000 1.114 35 Y CA -0.830 57.288 58.100 0.030 0.000 1.182 35 Y CB 0.751 39.227 38.460 0.027 0.000 1.305 35 Y HN 0.556 nan 8.280 nan 0.000 0.502 36 L N 0.985 122.308 121.223 0.167 0.000 2.043 36 L HA -0.224 4.096 4.340 -0.033 0.000 0.212 36 L C 1.838 178.720 176.870 0.020 0.000 1.075 36 L CA 1.758 56.640 54.840 0.070 0.000 0.752 36 L CB -0.885 41.171 42.059 -0.004 0.000 0.891 36 L HN 0.798 nan 8.230 nan 0.000 0.432 37 L N -0.399 120.853 121.223 0.047 0.000 2.079 37 L HA -0.233 4.087 4.340 -0.033 0.000 0.210 37 L C 2.155 179.038 176.870 0.021 0.000 1.081 37 L CA 1.849 56.697 54.840 0.013 0.000 0.752 37 L CB -0.945 41.143 42.059 0.049 0.000 0.896 37 L HN 0.396 nan 8.230 nan 0.000 0.433 38 D N -0.760 119.682 120.400 0.070 0.000 2.144 38 D HA -0.202 4.418 4.640 -0.033 0.000 0.199 38 D C 2.271 178.582 176.300 0.018 0.000 0.984 38 D CA 1.485 55.524 54.000 0.065 0.000 0.834 38 D CB -0.035 40.829 40.800 0.107 0.000 0.955 38 D HN 0.381 nan 8.370 nan 0.000 0.465 39 L N 0.338 121.554 121.223 -0.012 0.000 2.072 39 L HA -0.067 4.253 4.340 -0.033 0.000 0.205 39 L C 2.604 179.387 176.870 -0.145 0.000 1.079 39 L CA 0.408 55.209 54.840 -0.065 0.000 0.752 39 L CB -0.293 41.722 42.059 -0.073 0.000 0.906 39 L HN -0.015 nan 8.230 nan 0.000 0.436 40 L N -0.203 120.885 121.223 -0.225 0.000 2.083 40 L HA -0.219 4.101 4.340 -0.033 0.000 0.209 40 L C 2.449 179.175 176.870 -0.241 0.000 1.083 40 L CA 1.308 55.859 54.840 -0.481 0.000 0.752 40 L CB -0.534 40.907 42.059 -1.031 0.000 0.899 40 L HN 0.220 nan 8.230 nan 0.000 0.433 41 K N -0.089 120.284 120.400 -0.044 0.000 2.280 41 K HA -0.187 4.113 4.320 -0.033 0.000 0.202 41 K C 1.964 178.593 176.600 0.049 0.000 1.047 41 K CA 1.031 57.370 56.287 0.088 0.000 0.942 41 K CB -0.055 32.498 32.500 0.087 0.000 0.739 41 K HN 0.472 nan 8.250 nan 0.000 0.457 42 Q N 0.238 120.028 119.800 -0.015 0.000 2.432 42 Q HA 0.058 4.378 4.340 -0.033 0.000 0.205 42 Q C 0.043 176.013 176.000 -0.049 0.000 0.945 42 Q CA 0.240 56.035 55.803 -0.012 0.000 0.924 42 Q CB 0.236 28.962 28.738 -0.020 0.000 1.016 42 Q HN 0.274 nan 8.270 nan 0.000 0.503 43 L N 2.831 123.975 121.223 -0.131 0.000 2.404 43 L HA 0.137 4.457 4.340 -0.033 0.000 0.277 43 L C -0.188 176.707 176.870 0.041 0.000 1.184 43 L CA -0.446 54.259 54.840 -0.224 0.000 1.013 43 L CB -0.144 41.701 42.059 -0.356 0.000 1.318 43 L HN -0.167 nan 8.230 nan 0.000 0.435 44 K N 2.522 122.998 120.400 0.127 0.000 2.453 44 K HA 0.098 4.398 4.320 -0.033 0.000 0.280 44 K C 1.235 177.916 176.600 0.135 0.000 1.045 44 K CA 0.764 57.131 56.287 0.135 0.000 1.059 44 K CB 0.504 33.086 32.500 0.136 0.000 0.901 44 K HN 0.803 nan 8.250 nan 0.000 0.475 45 G N 1.336 110.193 108.800 0.096 0.000 2.205 45 G HA2 -0.275 3.665 3.960 -0.033 0.000 0.261 45 G HA3 -0.275 3.665 3.960 -0.033 0.000 0.261 45 G C 0.181 175.131 174.900 0.084 0.000 0.980 45 G CA 0.177 45.321 45.100 0.073 0.000 0.632 45 G HN 0.414 nan 8.290 nan 0.000 0.533 46 V N 1.878 121.870 119.914 0.130 0.000 2.488 46 V HA 0.504 4.604 4.120 -0.033 0.000 0.277 46 V C 0.831 177.022 176.094 0.162 0.000 1.046 46 V CA 0.211 62.609 62.300 0.165 0.000 0.986 46 V CB 1.563 33.500 31.823 0.190 0.000 0.989 46 V HN 0.337 nan 8.190 nan 0.000 0.475 47 S N 5.293 121.058 115.700 0.108 0.000 2.489 47 S HA 0.670 5.120 4.470 -0.033 0.000 0.277 47 S C -0.697 173.972 174.600 0.116 0.000 1.230 47 S CA -0.360 57.847 58.200 0.012 0.000 1.053 47 S CB 0.259 63.461 63.200 0.004 0.000 0.955 47 S HN 0.721 nan 8.310 nan 0.000 0.488 48 Y N -0.491 119.817 120.300 0.013 0.000 2.592 48 Y HA 0.693 5.226 4.550 -0.029 0.000 0.334 48 Y C -0.461 175.440 175.900 0.002 0.000 1.136 48 Y CA -1.219 56.885 58.100 0.006 0.000 1.042 48 Y CB 0.626 39.083 38.460 -0.005 0.000 1.325 48 Y HN 0.399 nan 8.280 nan 0.000 0.457 49 S N 0.852 116.644 115.700 0.153 0.000 2.537 49 S HA 0.199 4.649 4.470 -0.033 0.000 0.275 49 S C 0.618 175.335 174.600 0.196 0.000 1.272 49 S CA -0.393 57.858 58.200 0.086 0.000 1.050 49 S CB 0.775 64.016 63.200 0.068 0.000 0.961 49 S HN 0.863 nan 8.310 nan 0.000 0.496 50 E N 2.405 122.676 120.200 0.117 0.000 2.274 50 E HA -0.043 4.287 4.350 -0.033 0.000 0.194 50 E C -0.136 176.519 176.600 0.093 0.000 0.996 50 E CA 0.419 56.906 56.400 0.145 0.000 0.840 50 E CB 0.011 29.762 29.700 0.085 0.000 0.772 50 E HN 0.551 nan 8.360 nan 0.000 0.491 51 N N 2.197 120.940 118.700 0.071 0.000 2.508 51 N HA 0.046 4.766 4.740 -0.033 0.000 0.253 51 N C -0.159 175.402 175.510 0.085 0.000 1.145 51 N CA 0.178 53.266 53.050 0.064 0.000 0.973 51 N CB 0.444 38.960 38.487 0.049 0.000 1.305 51 N HN 0.035 nan 8.380 nan 0.000 0.506 52 I N 1.640 122.254 120.570 0.073 0.000 2.828 52 I HA -0.091 4.059 4.170 -0.033 0.000 0.292 52 I C 0.746 176.886 176.117 0.038 0.000 1.206 52 I CA 0.274 61.594 61.300 0.034 0.000 1.420 52 I CB -0.961 37.034 38.000 -0.009 0.000 1.368 52 I HN 0.411 nan 8.210 nan 0.000 0.556 53 A N 8.092 130.881 122.820 -0.053 0.000 2.686 53 A HA 0.616 4.916 4.320 -0.033 0.000 0.299 53 A C -0.862 176.583 177.584 -0.232 0.000 1.151 53 A CA -0.502 51.426 52.037 -0.182 0.000 0.851 53 A CB 0.492 19.595 19.000 0.171 0.000 1.448 53 A HN 0.556 nan 8.150 nan 0.000 0.404 54 L N -1.775 119.212 121.223 -0.393 0.000 2.963 54 L HA 0.783 5.103 4.340 -0.033 0.000 0.273 54 L C -0.854 175.816 176.870 -0.332 0.000 1.078 54 L CA -1.038 53.639 54.840 -0.271 0.000 0.970 54 L CB 0.675 42.623 42.059 -0.185 0.000 1.564 54 L HN 0.227 nan 8.230 nan 0.000 0.381 55 K N 0.592 120.839 120.400 -0.254 0.000 2.259 55 K HA 0.807 5.107 4.320 -0.033 0.000 0.252 55 K C -1.419 174.974 176.600 -0.345 0.000 0.936 55 K CA -0.512 55.619 56.287 -0.261 0.000 0.810 55 K CB 2.361 34.769 32.500 -0.154 0.000 1.143 55 K HN 0.557 nan 8.250 nan 0.000 0.427 56 I N 2.981 123.228 120.570 -0.537 0.000 2.389 56 I HA 0.148 4.298 4.170 -0.033 0.000 0.288 56 I C -0.378 175.353 176.117 -0.643 0.000 0.999 56 I CA -0.810 60.003 61.300 -0.812 0.000 1.129 56 I CB 1.490 38.504 38.000 -1.644 0.000 1.288 56 I HN 0.651 nan 8.210 nan 0.000 0.444 57 N N 5.782 124.281 118.700 -0.334 0.000 2.716 57 N HA -0.221 4.499 4.740 -0.033 0.000 0.250 57 N C 0.184 175.707 175.510 0.021 0.000 1.033 57 N CA 0.704 53.701 53.050 -0.089 0.000 0.727 57 N CB -0.729 37.776 38.487 0.030 0.000 0.950 57 N HN 0.663 nan 8.380 nan 0.000 0.541 58 Q N -3.241 116.549 119.800 -0.017 0.000 2.481 58 Q HA -0.206 4.114 4.340 -0.033 0.000 0.258 58 Q C -0.350 175.739 176.000 0.149 0.000 0.961 58 Q CA 1.066 56.906 55.803 0.061 0.000 1.121 58 Q CB -1.098 27.707 28.738 0.111 0.000 1.503 58 Q HN 0.588 nan 8.270 nan 0.000 0.544 59 I N 0.065 120.702 120.570 0.111 0.000 2.404 59 I HA 0.501 4.651 4.170 -0.033 0.000 0.293 59 I C 0.789 176.937 176.117 0.052 0.000 0.992 59 I CA -1.053 60.365 61.300 0.196 0.000 1.149 59 I CB 1.383 39.635 38.000 0.421 0.000 1.315 59 I HN 0.074 nan 8.210 nan 0.000 0.446 60 A N 6.778 129.641 122.820 0.073 0.000 2.450 60 A HA 0.507 4.807 4.320 -0.033 0.000 0.255 60 A C -0.177 177.309 177.584 -0.164 0.000 1.096 60 A CA -0.145 51.838 52.037 -0.091 0.000 0.778 60 A CB 0.238 19.286 19.000 0.080 0.000 1.031 60 A HN 0.485 nan 8.150 nan 0.000 0.494 61 V N 2.817 122.462 119.914 -0.448 0.000 2.487 61 V HA 0.434 4.534 4.120 -0.033 0.000 0.298 61 V C -0.610 175.169 176.094 -0.525 0.000 1.028 61 V CA -0.043 62.054 62.300 -0.338 0.000 0.860 61 V CB 1.259 32.835 31.823 -0.411 0.000 0.991 61 V HN 0.851 nan 8.190 nan 0.000 0.427 62 F N 2.402 122.367 119.950 0.025 0.000 2.735 62 F HA 0.348 4.855 4.527 -0.034 0.000 0.308 62 F C 0.861 176.673 175.800 0.020 0.000 1.112 62 F CA -0.455 57.556 58.000 0.018 0.000 1.235 62 F CB 0.743 39.758 39.000 0.024 0.000 1.027 62 F HN 0.624 nan 8.300 nan 0.000 0.528 63 E N -1.465 118.814 120.200 0.132 0.000 2.367 63 E HA 0.278 4.608 4.350 -0.033 0.000 0.273 63 E C -1.355 175.274 176.600 0.048 0.000 0.903 63 E CA -0.975 55.489 56.400 0.107 0.000 0.764 63 E CB 1.641 31.430 29.700 0.149 0.000 1.252 63 E HN -0.153 nan 8.360 nan 0.000 0.446 64 D N 1.785 122.222 120.400 0.061 0.000 2.551 64 D HA 0.269 4.889 4.640 -0.033 0.000 0.223 64 D C -0.691 175.727 176.300 0.197 0.000 1.144 64 D CA 0.031 54.077 54.000 0.076 0.000 1.025 64 D CB -0.118 40.699 40.800 0.029 0.000 1.085 64 D HN 0.608 nan 8.370 nan 0.000 0.506 65 A N 3.332 126.238 122.820 0.143 0.000 2.286 65 A HA 0.341 4.641 4.320 -0.033 0.000 0.286 65 A C 0.527 178.198 177.584 0.144 0.000 1.097 65 A CA -0.610 51.533 52.037 0.176 0.000 0.821 65 A CB 0.574 19.619 19.000 0.075 0.000 1.076 65 A HN 0.434 nan 8.150 nan 0.000 0.490 66 K N 0.639 121.039 120.400 0.001 0.000 2.489 66 K HA 0.103 4.403 4.320 -0.033 0.000 0.278 66 K C 1.072 177.614 176.600 -0.096 0.000 1.000 66 K CA -0.193 55.936 56.287 -0.264 0.000 1.012 66 K CB 0.721 33.066 32.500 -0.258 0.000 0.903 66 K HN 0.436 nan 8.250 nan 0.000 0.485 67 V N 2.217 122.059 119.914 -0.120 0.000 2.332 67 V HA -0.301 3.799 4.120 -0.033 0.000 0.248 67 V C 2.406 178.444 176.094 -0.094 0.000 1.055 67 V CA 2.344 64.578 62.300 -0.110 0.000 1.038 67 V CB -0.654 30.972 31.823 -0.329 0.000 0.651 67 V HN 0.960 nan 8.190 nan 0.000 0.450 68 S N -0.011 115.671 115.700 -0.029 0.000 2.383 68 S HA -0.267 4.183 4.470 -0.033 0.000 0.229 68 S C 1.659 176.319 174.600 0.101 0.000 1.030 68 S CA 1.735 59.987 58.200 0.086 0.000 1.002 68 S CB -0.536 62.735 63.200 0.119 0.000 0.829 68 S HN 0.589 nan 8.310 nan 0.000 0.467 69 D N 1.740 122.188 120.400 0.081 0.000 2.149 69 D HA 0.082 4.702 4.640 -0.033 0.000 0.201 69 D C 1.987 178.397 176.300 0.184 0.000 0.972 69 D CA 0.853 54.932 54.000 0.130 0.000 0.835 69 D CB -0.371 40.508 40.800 0.132 0.000 0.966 69 D HN 0.391 nan 8.370 nan 0.000 0.476 70 L N 0.261 121.570 121.223 0.144 0.000 2.093 70 L HA -0.127 4.193 4.340 -0.033 0.000 0.208 70 L C 2.538 179.627 176.870 0.366 0.000 1.085 70 L CA 0.499 55.438 54.840 0.165 0.000 0.755 70 L CB -0.320 41.728 42.059 -0.018 0.000 0.904 70 L HN -0.078 nan 8.230 nan 0.000 0.435 71 V N 0.161 120.297 119.914 0.370 0.000 2.343 71 V HA -0.313 3.787 4.120 -0.033 0.000 0.247 71 V C 2.789 179.045 176.094 0.269 0.000 1.051 71 V CA 1.833 64.361 62.300 0.379 0.000 1.036 71 V CB -0.899 31.063 31.823 0.232 0.000 0.654 71 V HN 0.492 nan 8.190 nan 0.000 0.451 72 A N -0.901 122.040 122.820 0.202 0.000 1.940 72 A HA -0.270 4.030 4.320 -0.033 0.000 0.219 72 A C 2.118 179.764 177.584 0.103 0.000 1.176 72 A CA 2.262 54.384 52.037 0.141 0.000 0.631 72 A CB -0.664 18.412 19.000 0.128 0.000 0.814 72 A HN 0.547 nan 8.150 nan 0.000 0.446 73 F N -2.022 117.894 119.950 -0.058 0.000 2.270 73 F HA 0.137 4.644 4.527 -0.034 0.000 0.295 73 F C 1.336 176.885 175.800 -0.419 0.000 1.087 73 F CA 1.109 58.929 58.000 -0.299 0.000 1.365 73 F CB 0.242 38.985 39.000 -0.430 0.000 1.056 73 F HN 0.177 nan 8.300 nan 0.000 0.506 74 F N 0.123 120.186 119.950 0.188 0.000 2.682 74 F HA 0.256 4.765 4.527 -0.031 0.000 0.308 74 F C 0.887 176.786 175.800 0.165 0.000 1.093 74 F CA 0.332 58.385 58.000 0.089 0.000 1.244 74 F CB -0.488 38.429 39.000 -0.139 0.000 1.052 74 F HN 0.013 nan 8.300 nan 0.000 0.573 75 S N 0.216 116.119 115.700 0.338 0.000 3.922 75 S HA -0.257 4.192 4.470 -0.033 0.000 0.641 75 S C 0.409 175.246 174.600 0.394 0.000 1.746 75 S CA 0.270 58.646 58.200 0.294 0.000 1.907 75 S CB -0.791 62.538 63.200 0.215 0.000 0.326 75 S HN 0.376 nan 8.310 nan 0.000 1.786 76 K N 0.880 121.419 120.400 0.231 0.000 2.404 76 K HA 0.205 4.505 4.320 -0.033 0.000 0.194 76 K C 0.077 176.683 176.600 0.011 0.000 1.023 76 K CA 0.455 56.798 56.287 0.094 0.000 1.094 76 K CB -0.020 32.541 32.500 0.102 0.000 0.841 76 K HN 0.518 nan 8.250 nan 0.000 0.523 77 E N 0.601 120.900 120.200 0.165 0.000 2.114 77 E HA 0.136 4.465 4.350 -0.033 0.000 0.266 77 E C -1.242 175.536 176.600 0.296 0.000 0.896 77 E CA -0.571 55.901 56.400 0.120 0.000 0.750 77 E CB 0.824 30.588 29.700 0.107 0.000 1.121 77 E HN -0.006 nan 8.360 nan 0.000 0.413 78 W N 2.225 123.446 121.300 -0.132 0.000 2.632 78 W HA 0.379 5.017 4.660 -0.036 0.000 0.328 78 W C -0.599 175.797 176.519 -0.204 0.000 1.044 78 W CA -0.966 56.278 57.345 -0.168 0.000 1.225 78 W CB 1.211 30.559 29.460 -0.187 0.000 1.396 78 W HN 0.114 nan 8.180 nan 0.000 0.499 79 V N 5.168 125.092 119.914 0.016 0.000 2.347 79 V HA 0.360 4.460 4.120 -0.033 0.000 0.280 79 V C 0.002 176.090 176.094 -0.011 0.000 1.021 79 V CA -0.869 61.412 62.300 -0.032 0.000 0.847 79 V CB 0.960 32.705 31.823 -0.129 0.000 0.990 79 V HN 0.322 nan 8.190 nan 0.000 0.444 80 L N 5.187 126.461 121.223 0.085 0.000 2.264 80 L HA 0.577 4.897 4.340 -0.033 0.000 0.289 80 L C -0.453 176.489 176.870 0.120 0.000 1.044 80 L CA -0.139 54.723 54.840 0.036 0.000 0.807 80 L CB 1.176 43.265 42.059 0.049 0.000 1.192 80 L HN 0.594 nan 8.230 nan 0.000 0.425 81 D N 4.241 124.641 120.400 0.000 0.000 2.490 81 D HA 0.462 5.082 4.640 -0.033 0.000 0.232 81 D C -2.447 173.790 176.300 -0.106 0.000 1.053 81 D CA -1.230 52.734 54.000 -0.061 0.000 0.914 81 D CB 2.461 43.172 40.800 -0.149 0.000 1.431 81 D HN 0.168 nan 8.370 nan 0.000 0.483 82 P HA 0.123 nan 4.420 nan 0.000 0.273 82 P C 1.115 178.309 177.300 -0.177 0.000 1.250 82 P CA -0.327 62.703 63.100 -0.117 0.000 0.793 82 P CB 1.225 32.871 31.700 -0.090 0.000 1.011 83 L N -0.776 120.350 121.223 -0.161 0.000 2.191 83 L HA -0.074 4.246 4.340 -0.033 0.000 0.212 83 L C 1.413 178.128 176.870 -0.259 0.000 1.103 83 L CA 1.575 56.328 54.840 -0.144 0.000 0.769 83 L CB -0.322 41.717 42.059 -0.034 0.000 0.908 83 L HN 0.445 nan 8.230 nan 0.000 0.438 84 S N -1.409 114.055 115.700 -0.394 0.000 2.614 84 S HA 0.270 4.719 4.470 -0.033 0.000 0.275 84 S C 0.386 174.818 174.600 -0.280 0.000 1.161 84 S CA -0.842 57.118 58.200 -0.401 0.000 0.969 84 S CB 1.583 64.295 63.200 -0.813 0.000 1.059 84 S HN 0.036 nan 8.310 nan 0.000 0.482 85 K N 2.694 122.926 120.400 -0.280 0.000 2.103 85 K HA -0.017 4.283 4.320 -0.033 0.000 0.204 85 K C 2.203 178.688 176.600 -0.191 0.000 1.052 85 K CA 0.873 56.976 56.287 -0.307 0.000 0.945 85 K CB -0.097 32.168 32.500 -0.391 0.000 0.722 85 K HN 0.649 nan 8.250 nan 0.000 0.443 86 R N 0.275 120.647 120.500 -0.214 0.000 2.083 86 R HA -0.163 4.157 4.340 -0.033 0.000 0.237 86 R C 0.842 176.903 176.300 -0.398 0.000 1.137 86 R CA 1.649 57.550 56.100 -0.331 0.000 0.951 86 R CB -0.086 29.952 30.300 -0.437 0.000 0.851 86 R HN 0.193 nan 8.270 nan 0.000 0.434 87 Y N 0.191 120.443 120.300 -0.080 0.000 2.625 87 Y HA 0.417 4.945 4.550 -0.038 0.000 0.285 87 Y C 0.248 176.125 175.900 -0.038 0.000 1.168 87 Y CA -0.315 57.753 58.100 -0.053 0.000 1.250 87 Y CB 0.197 38.611 38.460 -0.076 0.000 1.130 87 Y HN 0.125 nan 8.280 nan 0.000 0.526 88 A N 0.585 123.470 122.820 0.108 0.000 2.520 88 A HA 0.160 4.460 4.320 -0.033 0.000 0.245 88 A C 1.060 178.769 177.584 0.209 0.000 1.072 88 A CA -0.053 52.102 52.037 0.197 0.000 0.761 88 A CB 0.260 19.505 19.000 0.408 0.000 1.004 88 A HN 0.567 nan 8.150 nan 0.000 0.499 89 L N 2.044 123.345 121.223 0.130 0.000 2.187 89 L HA 0.399 4.719 4.340 -0.033 0.000 0.197 89 L C 0.814 177.680 176.870 -0.006 0.000 1.090 89 L CA 1.611 56.483 54.840 0.053 0.000 0.781 89 L CB -0.173 41.908 42.059 0.037 0.000 0.956 89 L HN 0.715 nan 8.230 nan 0.000 0.463 90 K N -0.564 119.860 120.400 0.040 0.000 2.535 90 K HA 0.257 4.557 4.320 -0.033 0.000 0.251 90 K C -0.634 176.040 176.600 0.122 0.000 0.942 90 K CA -0.304 55.997 56.287 0.023 0.000 0.798 90 K CB 1.058 33.550 32.500 -0.013 0.000 1.267 90 K HN 0.256 nan 8.250 nan 0.000 0.434 91 D N 0.749 121.254 120.400 0.175 0.000 4.049 91 D HA -0.335 4.285 4.640 -0.033 0.000 0.154 91 D C 0.486 176.972 176.300 0.310 0.000 0.764 91 D CA 2.024 56.167 54.000 0.239 0.000 1.058 91 D CB -0.734 40.166 40.800 0.167 0.000 0.472 91 D HN 0.435 nan 8.370 nan 0.000 0.449 95 D N 2.633 123.084 120.400 0.085 0.000 2.494 95 D HA 0.244 4.864 4.640 -0.033 0.000 0.217 95 D C 0.764 177.114 176.300 0.084 0.000 1.153 95 D CA 0.076 54.130 54.000 0.090 0.000 0.954 95 D CB 0.771 41.647 40.800 0.126 0.000 1.034 95 D HN 0.634 nan 8.370 nan 0.000 0.518 96 E N 1.839 122.077 120.200 0.063 0.000 2.118 96 E HA -0.191 4.139 4.350 -0.033 0.000 0.195 96 E C 1.554 178.183 176.600 0.048 0.000 0.992 96 E CA 0.785 57.221 56.400 0.060 0.000 0.804 96 E CB 0.334 30.065 29.700 0.052 0.000 0.741 96 E HN 0.361 nan 8.360 nan 0.000 0.458 97 K N 0.419 120.848 120.400 0.048 0.000 2.063 97 K HA -0.150 4.150 4.320 -0.033 0.000 0.208 97 K C 2.131 178.767 176.600 0.060 0.000 1.048 97 K CA 1.185 57.501 56.287 0.047 0.000 0.928 97 K CB -0.306 32.217 32.500 0.040 0.000 0.713 97 K HN 0.096 nan 8.250 nan 0.000 0.442 98 A N 0.975 123.845 122.820 0.084 0.000 1.930 98 A HA -0.091 4.209 4.320 -0.033 0.000 0.217 98 A C 2.484 180.089 177.584 0.035 0.000 1.175 98 A CA 1.300 53.415 52.037 0.130 0.000 0.627 98 A CB -0.496 18.662 19.000 0.262 0.000 0.815 98 A HN 0.065 nan 8.150 nan 0.000 0.443 99 V N 0.221 120.059 119.914 -0.127 0.000 2.295 99 V HA -0.256 3.844 4.120 -0.033 0.000 0.246 99 V C 2.512 178.579 176.094 -0.044 0.000 1.049 99 V CA 1.948 64.051 62.300 -0.328 0.000 1.024 99 V CB -0.869 30.845 31.823 -0.182 0.000 0.648 99 V HN 0.575 nan 8.190 nan 0.000 0.447 100 L N -0.417 120.853 121.223 0.077 0.000 2.187 100 L HA -0.199 4.121 4.340 -0.033 0.000 0.213 100 L C 2.515 179.495 176.870 0.184 0.000 1.100 100 L CA 1.457 56.422 54.840 0.208 0.000 0.765 100 L CB -0.686 41.458 42.059 0.141 0.000 0.904 100 L HN 0.309 nan 8.230 nan 0.000 0.437 101 K N 0.302 120.746 120.400 0.073 0.000 2.211 101 K HA -0.171 4.128 4.320 -0.033 0.000 0.204 101 K C 1.566 178.139 176.600 -0.045 0.000 1.047 101 K CA 1.466 57.780 56.287 0.044 0.000 0.935 101 K CB -0.350 32.176 32.500 0.043 0.000 0.728 101 K HN 0.493 nan 8.250 nan 0.000 0.452 102 N N -0.381 118.191 118.700 -0.213 0.000 2.443 102 N HA -0.140 4.580 4.740 -0.033 0.000 0.184 102 N C 0.408 175.504 175.510 -0.690 0.000 1.037 102 N CA 0.767 53.509 53.050 -0.514 0.000 0.896 102 N CB 0.081 38.086 38.487 -0.804 0.000 0.959 102 N HN 0.231 nan 8.380 nan 0.000 0.442 103 Y N 0.074 120.323 120.300 -0.084 0.000 2.584 103 Y HA 0.262 4.791 4.550 -0.035 0.000 0.254 103 Y C 1.263 177.254 175.900 0.151 0.000 1.177 103 Y CA -0.439 57.597 58.100 -0.107 0.000 1.216 103 Y CB 0.139 38.457 38.460 -0.237 0.000 1.172 103 Y HN 0.027 nan 8.280 nan 0.000 0.529 104 E N 0.680 121.021 120.200 0.235 0.000 2.058 104 E HA -0.206 4.124 4.350 -0.033 0.000 0.194 104 E C 1.130 177.852 176.600 0.204 0.000 0.997 104 E CA 1.617 58.170 56.400 0.255 0.000 0.801 104 E CB 0.018 29.801 29.700 0.138 0.000 0.746 104 E HN 0.443 nan 8.360 nan 0.000 0.450 105 D N 0.248 120.719 120.400 0.119 0.000 2.117 105 D HA -0.167 4.453 4.640 -0.033 0.000 0.197 105 D C 1.730 178.094 176.300 0.106 0.000 0.987 105 D CA 0.746 54.799 54.000 0.088 0.000 0.829 105 D CB -0.319 40.511 40.800 0.050 0.000 0.961 105 D HN 0.107 nan 8.370 nan 0.000 0.460 106 F N 0.936 120.881 119.950 -0.007 0.000 2.095 106 F HA -0.227 4.279 4.527 -0.034 0.000 0.298 106 F C 1.977 177.756 175.800 -0.036 0.000 1.104 106 F CA 1.268 59.246 58.000 -0.037 0.000 1.232 106 F CB -0.460 38.487 39.000 -0.090 0.000 0.987 106 F HN -0.189 nan 8.300 nan 0.000 0.475 107 F N 1.050 121.012 119.950 0.019 0.000 2.293 107 F HA -0.058 4.448 4.527 -0.034 0.000 0.300 107 F C 2.212 177.902 175.800 -0.185 0.000 1.086 107 F CA 1.210 59.131 58.000 -0.131 0.000 1.375 107 F CB -0.785 38.270 39.000 0.091 0.000 1.045 107 F HN -0.047 nan 8.300 nan 0.000 0.516 108 K N -0.447 119.984 120.400 0.051 0.000 2.288 108 K HA -0.120 4.180 4.320 -0.033 0.000 0.201 108 K C 1.812 178.376 176.600 -0.061 0.000 1.048 108 K CA 0.670 56.961 56.287 0.006 0.000 0.956 108 K CB -0.109 32.409 32.500 0.031 0.000 0.746 108 K HN 0.196 nan 8.250 nan 0.000 0.461 109 Q N 0.121 119.836 119.800 -0.142 0.000 2.378 109 Q HA -0.031 4.289 4.340 -0.033 0.000 0.205 109 Q C 1.019 176.889 176.000 -0.217 0.000 0.954 109 Q CA 0.773 56.483 55.803 -0.156 0.000 0.901 109 Q CB 0.523 29.168 28.738 -0.156 0.000 0.981 109 Q HN 0.225 nan 8.270 nan 0.000 0.483 110 V N -1.833 117.858 119.914 -0.372 0.000 2.592 110 V HA 0.278 4.378 4.120 -0.033 0.000 0.278 110 V C -2.041 173.721 176.094 -0.553 0.000 1.087 110 V CA -1.286 60.664 62.300 -0.583 0.000 1.282 110 V CB 0.753 32.087 31.823 -0.815 0.000 1.543 110 V HN -0.088 nan 8.190 nan 0.000 0.606 111 P HA -0.101 nan 4.420 nan 0.000 0.234 111 P C 1.114 178.353 177.300 -0.101 0.000 1.167 111 P CA 1.055 64.083 63.100 -0.120 0.000 0.763 111 P CB -0.124 31.563 31.700 -0.022 0.000 0.835 112 Y N 0.236 120.482 120.300 -0.090 0.000 2.544 112 Y HA 0.195 4.726 4.550 -0.032 0.000 0.286 112 Y C 1.341 177.189 175.900 -0.088 0.000 1.141 112 Y CA -1.316 56.722 58.100 -0.103 0.000 1.299 112 Y CB -1.509 36.845 38.460 -0.177 0.000 1.030 112 Y HN -0.130 nan 8.280 nan 0.000 0.543 113 I N 1.131 121.473 120.570 -0.379 0.000 2.720 113 I HA 0.316 4.466 4.170 -0.033 0.000 0.287 113 I C 0.663 176.820 176.117 0.067 0.000 1.090 113 I CA -0.617 60.635 61.300 -0.080 0.000 1.384 113 I CB 0.958 38.911 38.000 -0.080 0.000 1.420 113 I HN 0.191 nan 8.210 nan 0.000 0.575 114 T N 1.169 115.823 114.554 0.168 0.000 2.860 114 T HA 0.147 4.477 4.350 -0.033 0.000 0.299 114 T C 0.890 175.647 174.700 0.095 0.000 1.045 114 T CA -0.420 61.757 62.100 0.129 0.000 1.071 114 T CB 1.389 70.348 68.868 0.151 0.000 0.985 114 T HN 0.913 nan 8.240 nan 0.000 0.537 115 K N 1.300 121.732 120.400 0.054 0.000 2.074 115 K HA -0.113 4.187 4.320 -0.033 0.000 0.209 115 K C 2.351 178.980 176.600 0.049 0.000 1.048 115 K CA 1.760 58.057 56.287 0.018 0.000 0.926 115 K CB -1.085 31.419 32.500 0.007 0.000 0.713 115 K HN 0.831 nan 8.250 nan 0.000 0.444 116 G N 0.771 109.629 108.800 0.096 0.000 2.421 116 G HA2 -0.266 3.674 3.960 -0.033 0.000 0.216 116 G HA3 -0.266 3.674 3.960 -0.033 0.000 0.216 116 G C 1.157 176.192 174.900 0.226 0.000 1.171 116 G CA 0.966 46.145 45.100 0.132 0.000 0.775 116 G HN 0.438 nan 8.290 nan 0.000 0.543 117 E N 0.080 120.477 120.200 0.329 0.000 2.085 117 E HA -0.138 4.192 4.350 -0.033 0.000 0.194 117 E C 2.350 179.281 176.600 0.552 0.000 0.994 117 E CA 1.179 57.925 56.400 0.577 0.000 0.801 117 E CB -0.104 29.907 29.700 0.518 0.000 0.743 117 E HN 0.471 nan 8.360 nan 0.000 0.453 118 K N 1.223 121.791 120.400 0.280 0.000 2.032 118 K HA -0.232 4.067 4.320 -0.033 0.000 0.209 118 K C 1.811 178.379 176.600 -0.054 0.000 1.048 118 K CA 1.708 58.003 56.287 0.013 0.000 0.927 118 K CB 0.050 32.338 32.500 -0.352 0.000 0.712 118 K HN 0.071 nan 8.250 nan 0.000 0.441 119 E N -0.007 120.186 120.200 -0.012 0.000 2.204 119 E HA -0.197 4.133 4.350 -0.033 0.000 0.194 119 E C 1.748 178.332 176.600 -0.026 0.000 0.989 119 E CA 0.913 57.292 56.400 -0.036 0.000 0.824 119 E CB 0.079 29.770 29.700 -0.015 0.000 0.756 119 E HN 0.351 nan 8.360 nan 0.000 0.477 120 E N 0.965 121.186 120.200 0.035 0.000 2.265 120 E HA -0.189 4.141 4.350 -0.033 0.000 0.196 120 E C 1.806 178.384 176.600 -0.038 0.000 0.996 120 E CA 0.364 56.733 56.400 -0.053 0.000 0.832 120 E CB -0.088 29.477 29.700 -0.226 0.000 0.756 120 E HN 0.146 nan 8.360 nan 0.000 0.491 121 L N 1.059 122.147 121.223 -0.225 0.000 2.187 121 L HA -0.161 4.159 4.340 -0.033 0.000 0.213 121 L C 1.572 178.360 176.870 -0.136 0.000 1.100 121 L CA 1.851 56.414 54.840 -0.461 0.000 0.765 121 L CB -0.353 41.206 42.059 -0.833 0.000 0.904 121 L HN 0.154 nan 8.230 nan 0.000 0.437 122 E N -0.457 119.683 120.200 -0.102 0.000 2.160 122 E HA -0.241 4.089 4.350 -0.033 0.000 0.195 122 E C 1.880 178.433 176.600 -0.078 0.000 0.991 122 E CA 1.288 57.650 56.400 -0.063 0.000 0.810 122 E CB -0.136 29.533 29.700 -0.052 0.000 0.742 122 E HN 0.541 nan 8.360 nan 0.000 0.466 123 K N -0.440 119.874 120.400 -0.143 0.000 2.432 123 K HA -0.022 4.278 4.320 -0.033 0.000 0.196 123 K C 1.070 177.431 176.600 -0.398 0.000 1.038 123 K CA 0.606 56.722 56.287 -0.285 0.000 0.986 123 K CB 0.191 32.430 32.500 -0.435 0.000 0.782 123 K HN 0.110 nan 8.250 nan 0.000 0.485 124 F N -0.633 119.209 119.950 -0.179 0.000 2.653 124 F HA 0.104 4.611 4.527 -0.034 0.000 0.288 124 F C 1.790 177.497 175.800 -0.155 0.000 1.121 124 F CA -0.274 57.622 58.000 -0.172 0.000 1.384 124 F CB 0.069 38.970 39.000 -0.165 0.000 1.115 124 F HN -0.152 nan 8.300 nan 0.000 0.599 125 I N 0.639 121.227 120.570 0.030 0.000 2.361 125 I HA -0.282 3.868 4.170 -0.033 0.000 0.251 125 I C 2.175 178.297 176.117 0.008 0.000 1.133 125 I CA 1.716 63.004 61.300 -0.020 0.000 1.413 125 I CB -0.421 37.577 38.000 -0.005 0.000 1.073 125 I HN 0.159 nan 8.210 nan 0.000 0.424 126 Q N -0.210 119.661 119.800 0.117 0.000 2.234 126 Q HA -0.188 4.132 4.340 -0.033 0.000 0.206 126 Q C 2.271 178.408 176.000 0.228 0.000 0.980 126 Q CA 1.512 57.497 55.803 0.302 0.000 0.869 126 Q CB -0.232 28.695 28.738 0.315 0.000 0.912 126 Q HN 0.555 nan 8.270 nan 0.000 0.436 127 I N 1.087 121.663 120.570 0.010 0.000 2.493 127 I HA -0.244 3.906 4.170 -0.033 0.000 0.254 127 I C 1.439 177.532 176.117 -0.039 0.000 1.160 127 I CA 0.462 61.749 61.300 -0.022 0.000 1.445 127 I CB -0.249 37.719 38.000 -0.053 0.000 1.086 127 I HN 0.181 nan 8.210 nan 0.000 0.433 128 N N 0.919 119.466 118.700 -0.254 0.000 2.192 128 N HA -0.192 4.528 4.740 -0.033 0.000 0.188 128 N C 1.293 176.557 175.510 -0.411 0.000 1.013 128 N CA 1.539 54.309 53.050 -0.466 0.000 0.863 128 N CB -0.308 37.610 38.487 -0.948 0.000 0.990 128 N HN 0.307 nan 8.380 nan 0.000 0.430 129 F N -0.345 119.695 119.950 0.149 0.000 2.727 129 F HA 0.337 4.846 4.527 -0.030 0.000 0.302 129 F C 1.699 177.590 175.800 0.151 0.000 1.097 129 F CA -0.387 57.695 58.000 0.136 0.000 1.330 129 F CB -0.342 38.735 39.000 0.129 0.000 1.084 129 F HN -0.031 nan 8.300 nan 0.000 0.578 130 I N -0.745 120.002 120.570 0.295 0.000 2.202 130 I HA -0.214 3.936 4.170 -0.033 0.000 0.242 130 I C 1.283 177.518 176.117 0.198 0.000 1.091 130 I CA 0.690 62.157 61.300 0.279 0.000 1.368 130 I CB -0.388 37.790 38.000 0.297 0.000 1.058 130 I HN -0.011 nan 8.210 nan 0.000 0.410 131 N N 3.012 121.799 118.700 0.145 0.000 2.440 131 N HA -0.019 4.701 4.740 -0.033 0.000 0.265 131 N C -1.607 173.894 175.510 -0.015 0.000 1.239 131 N CA -0.869 52.216 53.050 0.057 0.000 0.909 131 N CB 0.970 39.464 38.487 0.012 0.000 1.066 131 N HN 0.092 nan 8.380 nan 0.000 0.474 132 P HA -0.042 nan 4.420 nan 0.000 0.249 132 P C -0.069 177.206 177.300 -0.041 0.000 1.229 132 P CA 0.201 63.220 63.100 -0.134 0.000 0.788 132 P CB 0.194 31.626 31.700 -0.447 0.000 1.072 133 Q N 1.164 120.934 119.800 -0.050 0.000 2.479 133 Q HA 0.128 4.448 4.340 -0.033 0.000 0.267 133 Q C 0.682 176.565 176.000 -0.195 0.000 1.071 133 Q CA 0.845 56.572 55.803 -0.126 0.000 0.935 133 Q CB -0.577 28.017 28.738 -0.240 0.000 1.295 133 Q HN 0.016 nan 8.270 nan 0.000 0.476 134 T N -2.550 111.851 114.554 -0.255 0.000 3.091 134 T HA 0.174 4.504 4.350 -0.033 0.000 0.277 134 T C 0.134 174.755 174.700 -0.131 0.000 0.996 134 T CA -0.235 61.754 62.100 -0.185 0.000 0.897 134 T CB -0.120 68.600 68.868 -0.248 0.000 1.109 134 T HN 0.608 nan 8.240 nan 0.000 0.534 135 N N 4.117 122.748 118.700 -0.115 0.000 2.429 135 N HA 0.118 4.838 4.740 -0.033 0.000 0.271 135 N C -1.185 174.358 175.510 0.055 0.000 1.272 135 N CA -1.860 51.188 53.050 -0.004 0.000 0.921 135 N CB 1.335 39.868 38.487 0.078 0.000 1.128 135 N HN 0.127 nan 8.380 nan 0.000 0.481 136 P HA -0.079 nan 4.420 nan 0.000 0.226 136 P C 0.269 177.614 177.300 0.075 0.000 1.153 136 P CA 1.097 64.229 63.100 0.053 0.000 0.777 136 P CB 0.330 32.044 31.700 0.024 0.000 0.794 137 K N -1.408 119.046 120.400 0.089 0.000 2.432 137 K HA -0.046 4.254 4.320 -0.033 0.000 0.196 137 K C 0.668 177.343 176.600 0.124 0.000 1.038 137 K CA -0.121 56.216 56.287 0.083 0.000 0.986 137 K CB -0.429 32.117 32.500 0.076 0.000 0.782 137 K HN 0.155 nan 8.250 nan 0.000 0.485 138 Y N 1.661 121.987 120.300 0.043 0.000 2.632 138 Y HA -0.127 4.402 4.550 -0.034 0.000 0.329 138 Y C 1.111 177.013 175.900 0.003 0.000 1.174 138 Y CA 0.090 58.240 58.100 0.083 0.000 1.469 138 Y CB 0.408 38.919 38.460 0.085 0.000 1.242 138 Y HN -0.047 nan 8.280 nan 0.000 0.540 139 L N 5.227 126.328 121.223 -0.202 0.000 2.201 139 L HA 0.054 4.374 4.340 -0.033 0.000 0.212 139 L C 1.098 177.777 176.870 -0.317 0.000 1.105 139 L CA 0.989 55.686 54.840 -0.238 0.000 0.775 139 L CB -0.850 41.175 42.059 -0.056 0.000 0.913 139 L HN 1.024 nan 8.230 nan 0.000 0.440 140 G N -0.353 108.151 108.800 -0.493 0.000 2.906 140 G HA2 -0.154 3.785 3.960 -0.033 0.000 0.686 140 G HA3 -0.154 3.785 3.960 -0.033 0.000 0.686 140 G C -0.320 174.208 174.900 -0.619 0.000 1.170 140 G CA -0.425 44.524 45.100 -0.252 0.000 0.775 140 G HN 0.010 nan 8.290 nan 0.000 0.630 141 D N 0.943 121.258 120.400 -0.141 0.000 2.178 141 D HA -0.057 4.563 4.640 -0.033 0.000 0.202 141 D C 2.513 178.763 176.300 -0.083 0.000 0.974 141 D CA 1.874 55.865 54.000 -0.015 0.000 0.841 141 D CB -0.365 40.568 40.800 0.223 0.000 0.953 141 D HN 0.759 nan 8.370 nan 0.000 0.478 142 G N 0.460 109.197 108.800 -0.105 0.000 2.421 142 G HA2 -0.292 3.648 3.960 -0.033 0.000 0.216 142 G HA3 -0.292 3.648 3.960 -0.033 0.000 0.216 142 G C 1.473 176.292 174.900 -0.134 0.000 1.171 142 G CA 0.308 45.378 45.100 -0.050 0.000 0.775 142 G HN 0.231 nan 8.290 nan 0.000 0.543 143 F N 1.036 120.737 119.950 -0.415 0.000 2.134 143 F HA 0.008 4.515 4.527 -0.033 0.000 0.299 143 F C 2.272 177.875 175.800 -0.327 0.000 1.097 143 F CA 0.910 58.601 58.000 -0.514 0.000 1.264 143 F CB -0.249 38.339 39.000 -0.687 0.000 1.001 143 F HN 0.100 nan 8.300 nan 0.000 0.479 144 F N 0.482 120.264 119.950 -0.279 0.000 2.095 144 F HA -0.206 4.302 4.527 -0.031 0.000 0.298 144 F C 2.316 177.870 175.800 -0.410 0.000 1.104 144 F CA 1.212 58.994 58.000 -0.364 0.000 1.232 144 F CB -1.520 37.340 39.000 -0.233 0.000 0.987 144 F HN -0.022 nan 8.300 nan 0.000 0.475 145 L N -1.771 119.349 121.223 -0.173 0.000 2.217 145 L HA -0.219 4.101 4.340 -0.033 0.000 0.211 145 L C 2.407 178.891 176.870 -0.643 0.000 1.107 145 L CA 0.952 55.638 54.840 -0.257 0.000 0.783 145 L CB -0.807 41.216 42.059 -0.060 0.000 0.919 145 L HN 0.149 nan 8.230 nan 0.000 0.442 146 Y N 0.568 120.215 120.300 -1.088 0.000 2.163 146 Y HA -0.200 4.332 4.550 -0.031 0.000 0.288 146 Y C 2.353 177.939 175.900 -0.524 0.000 1.136 146 Y CA 1.487 58.881 58.100 -1.177 0.000 1.147 146 Y CB -0.377 37.535 38.460 -0.913 0.000 0.987 146 Y HN -0.163 nan 8.280 nan 0.000 0.509 147 V N 1.272 120.737 119.914 -0.748 0.000 2.407 147 V HA -0.314 3.786 4.120 -0.033 0.000 0.248 147 V C 2.458 178.344 176.094 -0.347 0.000 1.055 147 V CA 2.291 64.226 62.300 -0.609 0.000 1.049 147 V CB -0.777 30.680 31.823 -0.609 0.000 0.662 147 V HN 0.389 nan 8.190 nan 0.000 0.455 148 K N -0.930 119.300 120.400 -0.284 0.000 2.032 148 K HA -0.283 4.017 4.320 -0.033 0.000 0.209 148 K C 2.021 178.562 176.600 -0.098 0.000 1.048 148 K CA 2.196 58.387 56.287 -0.161 0.000 0.927 148 K CB -0.368 32.057 32.500 -0.125 0.000 0.712 148 K HN 0.543 nan 8.250 nan 0.000 0.441 149 W N 1.960 123.069 121.300 -0.319 0.000 2.335 149 W HA -0.131 4.510 4.660 -0.032 0.000 0.311 149 W C 0.328 176.731 176.519 -0.192 0.000 1.213 149 W CA 1.119 58.335 57.345 -0.215 0.000 1.274 149 W CB -0.279 29.054 29.460 -0.212 0.000 1.148 149 W HN -0.028 nan 8.180 nan 0.000 0.498 153 R N 0.398 120.669 120.500 -0.381 0.000 2.193 153 R HA 0.060 4.380 4.340 -0.033 0.000 0.213 153 R C 0.077 175.998 176.300 -0.631 0.000 1.055 153 R CA 1.015 56.786 56.100 -0.548 0.000 0.995 153 R CB 0.137 29.965 30.300 -0.787 0.000 0.893 153 R HN 0.102 nan 8.270 nan 0.000 0.459 154 Y N -0.457 119.753 120.300 -0.150 0.000 2.658 154 Y HA 0.277 4.806 4.550 -0.034 0.000 0.362 154 Y C -1.903 173.937 175.900 -0.100 0.000 1.017 154 Y CA -2.618 55.422 58.100 -0.099 0.000 1.134 154 Y CB 1.296 39.737 38.460 -0.031 0.000 1.144 154 Y HN -0.068 nan 8.280 nan 0.000 0.655 155 P HA -0.188 nan 4.420 nan 0.000 0.217 155 P C 1.479 178.772 177.300 -0.013 0.000 1.151 155 P CA 1.950 65.035 63.100 -0.025 0.000 0.849 155 P CB 0.282 31.953 31.700 -0.048 0.000 0.787 156 T N -0.517 114.030 114.554 -0.011 0.000 2.788 156 T HA -0.116 4.213 4.350 -0.033 0.000 0.268 156 T C 1.259 175.930 174.700 -0.049 0.000 1.044 156 T CA 1.197 63.275 62.100 -0.037 0.000 1.139 156 T CB -0.444 68.388 68.868 -0.059 0.000 0.867 156 T HN 0.227 nan 8.240 nan 0.000 0.454 157 E N 0.533 120.708 120.200 -0.041 0.000 2.474 157 E HA 0.132 4.462 4.350 -0.033 0.000 0.195 157 E C 1.962 178.568 176.600 0.009 0.000 1.039 157 E CA -0.154 56.216 56.400 -0.049 0.000 0.881 157 E CB -0.044 29.588 29.700 -0.114 0.000 0.970 157 E HN 0.467 nan 8.360 nan 0.000 0.486 158 R N 1.485 121.991 120.500 0.009 0.000 2.113 158 R HA -0.196 4.124 4.340 -0.033 0.000 0.244 158 R C 1.091 177.394 176.300 0.005 0.000 1.142 158 R CA 1.938 58.040 56.100 0.004 0.000 0.953 158 R CB 0.090 30.383 30.300 -0.011 0.000 0.860 158 R HN -0.034 nan 8.270 nan 0.000 0.438 159 D N -0.332 120.071 120.400 0.005 0.000 2.149 159 D HA -0.082 4.538 4.640 -0.033 0.000 0.201 159 D C 2.071 178.388 176.300 0.028 0.000 0.972 159 D CA 0.884 54.893 54.000 0.014 0.000 0.835 159 D CB -0.117 40.691 40.800 0.013 0.000 0.966 159 D HN 0.270 nan 8.370 nan 0.000 0.476 160 R N 0.095 120.611 120.500 0.027 0.000 2.081 160 R HA -0.009 4.311 4.340 -0.033 0.000 0.235 160 R C 2.506 178.850 176.300 0.074 0.000 1.131 160 R CA 0.604 56.731 56.100 0.044 0.000 0.960 160 R CB -0.210 30.109 30.300 0.031 0.000 0.856 160 R HN 0.164 nan 8.270 nan 0.000 0.436 161 L N 0.171 121.440 121.223 0.075 0.000 2.017 161 L HA -0.224 4.096 4.340 -0.033 0.000 0.208 161 L C 2.345 179.255 176.870 0.066 0.000 1.073 161 L CA 0.832 55.732 54.840 0.101 0.000 0.745 161 L CB -0.486 41.617 42.059 0.073 0.000 0.894 161 L HN 0.216 nan 8.230 nan 0.000 0.432 162 L N 0.321 121.558 121.223 0.023 0.000 2.043 162 L HA -0.170 4.150 4.340 -0.033 0.000 0.212 162 L C 1.578 178.465 176.870 0.027 0.000 1.075 162 L CA 1.434 56.271 54.840 -0.005 0.000 0.752 162 L CB -0.459 41.592 42.059 -0.014 0.000 0.891 162 L HN 0.239 nan 8.230 nan 0.000 0.432 166 S N -0.959 114.765 115.700 0.040 0.000 2.539 166 S HA 0.294 4.744 4.470 -0.033 0.000 0.221 166 S C 0.648 175.422 174.600 0.289 0.000 0.987 166 S CA -0.207 58.043 58.200 0.083 0.000 0.929 166 S CB 0.047 63.359 63.200 0.187 0.000 0.832 166 S HN 0.385 nan 8.310 nan 0.000 0.492 167 Q N 2.195 122.116 119.800 0.201 0.000 2.337 167 Q HA 0.238 4.558 4.340 -0.033 0.000 0.270 167 Q C -1.854 174.290 176.000 0.240 0.000 1.002 167 Q CA -1.717 54.208 55.803 0.204 0.000 0.888 167 Q CB 0.383 29.202 28.738 0.134 0.000 1.222 167 Q HN 0.159 nan 8.270 nan 0.000 0.400 168 P HA -0.194 nan 4.420 nan 0.000 0.216 168 P C 0.523 177.928 177.300 0.176 0.000 1.150 168 P CA 1.417 64.677 63.100 0.268 0.000 0.843 168 P CB 0.434 32.192 31.700 0.096 0.000 0.787 169 E N -1.113 119.163 120.200 0.127 0.000 2.208 169 E HA -0.069 4.261 4.350 -0.033 0.000 0.193 169 E C 1.773 178.449 176.600 0.126 0.000 0.988 169 E CA 1.568 58.034 56.400 0.110 0.000 0.828 169 E CB -0.351 29.397 29.700 0.081 0.000 0.763 169 E HN 0.343 nan 8.360 nan 0.000 0.478 170 S N -1.751 114.022 115.700 0.120 0.000 2.651 170 S HA 0.304 4.754 4.470 -0.033 0.000 0.259 170 S C 1.067 175.732 174.600 0.109 0.000 1.073 170 S CA -0.117 58.148 58.200 0.108 0.000 1.090 170 S CB 0.392 63.648 63.200 0.094 0.000 1.042 170 S HN 0.181 nan 8.310 nan 0.000 0.581 171 G N 1.385 110.232 108.800 0.078 0.000 2.510 171 G HA2 0.572 4.512 3.960 -0.033 0.000 0.280 171 G HA3 0.572 4.512 3.960 -0.033 0.000 0.280 171 G C -0.006 174.664 174.900 -0.383 0.000 1.386 171 G CA -0.215 44.858 45.100 -0.045 0.000 1.047 171 G HN 0.366 nan 8.290 nan 0.000 0.527 175 F N 3.239 123.376 119.950 0.312 0.000 2.484 175 F HA 0.504 5.011 4.527 -0.034 0.000 0.360 175 F C -0.315 175.649 175.800 0.273 0.000 1.101 175 F CA 0.276 58.492 58.000 0.362 0.000 1.251 175 F CB 0.498 39.654 39.000 0.260 0.000 1.132 175 F HN -0.159 nan 8.300 nan 0.000 0.570 176 L N 4.267 125.055 121.223 -0.725 0.000 2.393 176 L HA 0.289 4.609 4.340 -0.033 0.000 0.260 176 L C -0.067 176.176 176.870 -1.044 0.000 1.002 176 L CA -1.370 53.100 54.840 -0.616 0.000 0.818 176 L CB 1.993 43.862 42.059 -0.317 0.000 1.369 176 L HN 0.622 nan 8.230 nan 0.000 0.412 177 S N 0.369 115.803 115.700 -0.444 0.000 2.817 177 S HA -0.013 4.437 4.470 -0.033 0.000 0.333 177 S C 0.695 175.203 174.600 -0.153 0.000 1.227 177 S CA 0.235 58.311 58.200 -0.206 0.000 1.027 177 S CB 0.333 63.559 63.200 0.044 0.000 0.732 177 S HN 0.539 nan 8.310 nan 0.000 0.499 178 V N 3.155 123.072 119.914 0.005 0.000 3.528 178 V HA 0.482 4.582 4.120 -0.033 0.000 0.294 178 V C 1.841 178.054 176.094 0.198 0.000 1.404 178 V CA 0.548 62.943 62.300 0.159 0.000 1.065 178 V CB -0.680 31.271 31.823 0.213 0.000 0.904 178 V HN 0.902 nan 8.190 nan 0.000 0.435 179 A N 0.880 123.766 122.820 0.109 0.000 1.948 179 A HA -0.304 3.996 4.320 -0.033 0.000 0.220 179 A C 2.048 179.627 177.584 -0.008 0.000 1.177 179 A CA 2.526 54.589 52.037 0.044 0.000 0.636 179 A CB -1.097 17.905 19.000 0.003 0.000 0.815 179 A HN 0.822 nan 8.150 nan 0.000 0.449 180 H N -2.224 116.768 119.070 -0.130 0.000 2.456 180 H HA -0.123 4.413 4.556 -0.033 0.000 0.296 180 H C 0.662 175.678 175.328 -0.520 0.000 1.079 180 H CA 1.697 57.486 56.048 -0.432 0.000 1.322 180 H CB -0.187 29.140 29.762 -0.726 0.000 1.388 180 H HN 0.597 nan 8.280 nan 0.000 0.538 181 Y N -0.684 119.623 120.300 0.012 0.000 2.571 181 Y HA 0.253 4.783 4.550 -0.034 0.000 0.275 181 Y C -0.486 175.457 175.900 0.072 0.000 1.179 181 Y CA -0.409 57.719 58.100 0.045 0.000 1.242 181 Y CB 0.503 39.035 38.460 0.120 0.000 1.126 181 Y HN 0.086 nan 8.280 nan 0.000 0.524 182 L N -0.352 120.928 121.223 0.096 0.000 2.385 182 L HA 0.408 4.728 4.340 -0.033 0.000 0.273 182 L C -0.885 175.988 176.870 0.005 0.000 0.990 182 L CA -1.415 53.498 54.840 0.122 0.000 0.821 182 L CB 0.743 42.884 42.059 0.137 0.000 1.279 182 L HN 0.101 nan 8.230 nan 0.000 0.412 183 Y N 5.795 126.024 120.300 -0.120 0.000 2.717 183 Y HA 0.096 4.626 4.550 -0.033 0.000 0.330 183 Y C 0.860 176.515 175.900 -0.409 0.000 1.217 183 Y CA 0.626 58.483 58.100 -0.404 0.000 1.506 183 Y CB 0.240 38.526 38.460 -0.289 0.000 1.268 183 Y HN 0.793 nan 8.280 nan 0.000 0.561 184 K N 3.294 122.895 120.400 -1.332 0.000 3.339 184 K HA -0.306 3.994 4.320 -0.033 0.000 0.299 184 K C -0.107 176.272 176.600 -0.368 0.000 1.270 184 K CA 0.749 56.508 56.287 -0.881 0.000 0.875 184 K CB -1.539 30.449 32.500 -0.853 0.000 1.298 184 K HN 0.918 nan 8.250 nan 0.000 0.485 185 N N 1.059 119.605 118.700 -0.257 0.000 2.708 185 N HA -0.203 4.517 4.740 -0.033 0.000 0.251 185 N C -0.335 175.116 175.510 -0.098 0.000 1.017 185 N CA 1.521 54.492 53.050 -0.132 0.000 0.742 185 N CB -0.762 37.674 38.487 -0.085 0.000 0.943 185 N HN 0.476 nan 8.380 nan 0.000 0.539 186 D N 1.204 121.542 120.400 -0.102 0.000 2.417 186 D HA 0.003 4.623 4.640 -0.033 0.000 0.250 186 D C 0.786 177.062 176.300 -0.040 0.000 1.166 186 D CA -0.010 53.951 54.000 -0.065 0.000 0.881 186 D CB 0.595 41.362 40.800 -0.055 0.000 1.164 186 D HN 0.313 nan 8.370 nan 0.000 0.467 187 D N 1.961 122.335 120.400 -0.042 0.000 2.363 187 D HA -0.080 4.540 4.640 -0.033 0.000 0.214 187 D C 1.077 177.299 176.300 -0.131 0.000 1.093 187 D CA -0.230 53.702 54.000 -0.113 0.000 0.837 187 D CB -0.231 40.481 40.800 -0.148 0.000 0.948 187 D HN 0.238 nan 8.370 nan 0.000 0.507 188 N N 1.017 119.703 118.700 -0.025 0.000 2.104 188 N HA -0.146 4.574 4.740 -0.033 0.000 0.190 188 N C 1.531 177.015 175.510 -0.044 0.000 1.024 188 N CA 1.166 54.223 53.050 0.011 0.000 0.853 188 N CB -0.085 38.407 38.487 0.008 0.000 1.008 188 N HN 0.073 nan 8.380 nan 0.000 0.424 189 I N 1.060 121.590 120.570 -0.067 0.000 2.179 189 I HA -0.208 3.942 4.170 -0.033 0.000 0.242 189 I C 1.477 177.459 176.117 -0.225 0.000 1.088 189 I CA 1.291 62.532 61.300 -0.098 0.000 1.357 189 I CB -1.414 36.573 38.000 -0.022 0.000 1.051 189 I HN 0.191 nan 8.210 nan 0.000 0.409 190 D N 0.212 120.485 120.400 -0.212 0.000 2.106 190 D HA -0.217 4.403 4.640 -0.033 0.000 0.191 190 D C 2.197 178.017 176.300 -0.800 0.000 0.997 190 D CA 1.460 55.185 54.000 -0.459 0.000 0.834 190 D CB -0.406 40.120 40.800 -0.456 0.000 0.956 190 D HN 0.382 nan 8.370 nan 0.000 0.448 191 H N 0.543 119.444 119.070 -0.281 0.000 2.389 191 H HA -0.003 4.533 4.556 -0.033 0.000 0.299 191 H C 2.066 177.331 175.328 -0.105 0.000 1.081 191 H CA 0.858 56.854 56.048 -0.086 0.000 1.345 191 H CB 0.052 29.830 29.762 0.027 0.000 1.393 191 H HN 0.224 nan 8.280 nan 0.000 0.520 192 E N 0.658 120.830 120.200 -0.047 0.000 2.085 192 E HA -0.111 4.219 4.350 -0.033 0.000 0.194 192 E C 2.471 178.969 176.600 -0.170 0.000 0.994 192 E CA 0.668 57.020 56.400 -0.080 0.000 0.801 192 E CB -0.143 29.509 29.700 -0.080 0.000 0.743 192 E HN 0.486 nan 8.360 nan 0.000 0.453 193 I N 0.012 120.354 120.570 -0.380 0.000 2.406 193 I HA -0.218 3.932 4.170 -0.033 0.000 0.249 193 I C 2.088 178.071 176.117 -0.224 0.000 1.122 193 I CA 0.484 61.488 61.300 -0.493 0.000 1.431 193 I CB -0.279 37.038 38.000 -1.138 0.000 1.087 193 I HN 0.017 nan 8.210 nan 0.000 0.424 194 Y N 1.248 121.486 120.300 -0.103 0.000 2.193 194 Y HA -0.288 4.242 4.550 -0.033 0.000 0.285 194 Y C 2.570 178.456 175.900 -0.024 0.000 1.166 194 Y CA 1.214 59.320 58.100 0.011 0.000 1.181 194 Y CB -0.985 37.517 38.460 0.071 0.000 0.976 194 Y HN 0.278 nan 8.280 nan 0.000 0.520 195 E N 0.129 120.399 120.200 0.116 0.000 2.051 195 E HA -0.188 4.142 4.350 -0.033 0.000 0.192 195 E C 2.155 178.748 176.600 -0.011 0.000 0.991 195 E CA 1.131 57.559 56.400 0.046 0.000 0.799 195 E CB -0.309 29.404 29.700 0.021 0.000 0.748 195 E HN 0.414 nan 8.360 nan 0.000 0.449 196 L N 0.484 121.668 121.223 -0.066 0.000 2.083 196 L HA -0.231 4.089 4.340 -0.033 0.000 0.209 196 L C 2.670 179.464 176.870 -0.126 0.000 1.083 196 L CA 1.270 56.038 54.840 -0.121 0.000 0.752 196 L CB -0.356 41.581 42.059 -0.202 0.000 0.899 196 L HN 0.243 nan 8.230 nan 0.000 0.433 197 Q N -0.449 119.298 119.800 -0.087 0.000 2.124 197 Q HA -0.274 4.046 4.340 -0.033 0.000 0.202 197 Q C 2.090 178.071 176.000 -0.031 0.000 0.977 197 Q CA 1.699 57.457 55.803 -0.075 0.000 0.850 197 Q CB -0.102 28.677 28.738 0.067 0.000 0.901 197 Q HN 0.511 nan 8.270 nan 0.000 0.429 198 E N 0.846 121.054 120.200 0.012 0.000 2.072 198 E HA -0.179 4.150 4.350 -0.033 0.000 0.191 198 E C 1.939 178.546 176.600 0.012 0.000 0.985 198 E CA 0.694 57.110 56.400 0.027 0.000 0.801 198 E CB -0.005 29.713 29.700 0.031 0.000 0.750 198 E HN 0.311 nan 8.360 nan 0.000 0.452 199 I N 0.755 121.316 120.570 -0.014 0.000 2.127 199 I HA -0.274 3.876 4.170 -0.033 0.000 0.241 199 I C 2.540 178.646 176.117 -0.019 0.000 1.075 199 I CA 0.637 61.926 61.300 -0.018 0.000 1.334 199 I CB -0.261 37.717 38.000 -0.037 0.000 1.040 199 I HN 0.249 nan 8.210 nan 0.000 0.405 200 L N 0.754 121.936 121.223 -0.069 0.000 2.017 200 L HA -0.218 4.102 4.340 -0.033 0.000 0.208 200 L C 2.749 179.620 176.870 0.002 0.000 1.073 200 L CA 2.628 57.414 54.840 -0.090 0.000 0.745 200 L CB -1.101 40.791 42.059 -0.278 0.000 0.894 200 L HN 0.456 nan 8.230 nan 0.000 0.432 201 T N -3.565 110.996 114.554 0.012 0.000 2.929 201 T HA -0.121 4.209 4.350 -0.033 0.000 0.271 201 T C 1.545 176.345 174.700 0.167 0.000 1.085 201 T CA 1.349 63.544 62.100 0.158 0.000 1.125 201 T CB -0.622 68.371 68.868 0.207 0.000 0.874 201 T HN 0.437 nan 8.240 nan 0.000 0.494 202 N N 1.744 120.506 118.700 0.103 0.000 2.270 202 N HA 0.124 4.844 4.740 -0.033 0.000 0.198 202 N C 0.645 176.201 175.510 0.077 0.000 1.117 202 N CA 0.189 53.292 53.050 0.088 0.000 0.845 202 N CB 0.435 38.959 38.487 0.061 0.000 0.980 202 N HN 0.650 nan 8.380 nan 0.000 0.486 203 S N -0.065 115.689 115.700 0.089 0.000 2.694 203 S HA 0.336 4.786 4.470 -0.033 0.000 0.278 203 S C 0.961 175.618 174.600 0.095 0.000 1.152 203 S CA -0.450 57.796 58.200 0.077 0.000 1.010 203 S CB 1.536 64.778 63.200 0.069 0.000 1.104 203 S HN -0.184 nan 8.310 nan 0.000 0.547 204 K N 0.033 120.479 120.400 0.077 0.000 2.404 204 K HA 0.374 4.674 4.320 -0.033 0.000 0.194 204 K C -0.083 176.566 176.600 0.082 0.000 1.023 204 K CA -0.007 56.323 56.287 0.072 0.000 1.094 204 K CB -0.575 31.953 32.500 0.047 0.000 0.841 204 K HN 0.600 nan 8.250 nan 0.000 0.523 205 I N 2.571 123.212 120.570 0.117 0.000 2.533 205 I HA -0.034 4.115 4.170 -0.033 0.000 0.284 205 I C 0.547 176.729 176.117 0.109 0.000 1.109 205 I CA 0.093 61.471 61.300 0.131 0.000 1.412 205 I CB 0.399 38.514 38.000 0.192 0.000 1.396 205 I HN -0.208 nan 8.210 nan 0.000 0.543 206 K N 8.387 128.793 120.400 0.010 0.000 2.326 206 K HA 0.184 4.484 4.320 -0.033 0.000 0.275 206 K C -1.685 174.726 176.600 -0.315 0.000 1.018 206 K CA -1.177 55.041 56.287 -0.116 0.000 0.962 206 K CB 0.546 32.993 32.500 -0.088 0.000 0.953 206 K HN 0.397 nan 8.250 nan 0.000 0.475 207 P HA 0.041 nan 4.420 nan 0.000 0.258 207 P C -0.129 176.884 177.300 -0.478 0.000 1.416 207 P CA -0.025 62.744 63.100 -0.553 0.000 0.927 207 P CB 0.019 31.352 31.700 -0.612 0.000 1.444 208 W N 0.793 122.114 121.300 0.035 0.000 2.476 208 W HA 0.137 4.777 4.660 -0.034 0.000 0.281 208 W C 2.441 179.050 176.519 0.150 0.000 1.230 208 W CA 0.227 57.616 57.345 0.073 0.000 1.287 208 W CB -0.373 29.085 29.460 -0.004 0.000 1.108 208 W HN -0.043 nan 8.180 nan 0.000 0.567 209 K N 0.873 121.416 120.400 0.239 0.000 2.009 209 K HA -0.224 4.076 4.320 -0.033 0.000 0.210 209 K C 1.407 178.097 176.600 0.151 0.000 1.049 209 K CA 2.209 58.599 56.287 0.171 0.000 0.929 209 K CB -0.294 32.268 32.500 0.103 0.000 0.714 209 K HN -0.049 nan 8.250 nan 0.000 0.440 210 D N -0.150 120.314 120.400 0.107 0.000 2.144 210 D HA -0.135 4.485 4.640 -0.033 0.000 0.200 210 D C 1.597 177.973 176.300 0.127 0.000 0.978 210 D CA 0.683 54.733 54.000 0.082 0.000 0.833 210 D CB -0.263 40.554 40.800 0.029 0.000 0.961 210 D HN 0.210 nan 8.370 nan 0.000 0.470 211 F N 1.678 121.648 119.950 0.033 0.000 2.091 211 F HA -0.265 4.242 4.527 -0.033 0.000 0.299 211 F C 2.341 178.222 175.800 0.136 0.000 1.103 211 F CA 1.534 59.586 58.000 0.087 0.000 1.228 211 F CB -0.199 38.908 39.000 0.179 0.000 0.984 211 F HN -0.153 nan 8.300 nan 0.000 0.477 212 S N 0.284 116.116 115.700 0.219 0.000 2.355 212 S HA -0.207 4.243 4.470 -0.033 0.000 0.222 212 S C 2.015 176.654 174.600 0.066 0.000 1.031 212 S CA 1.322 59.597 58.200 0.124 0.000 0.993 212 S CB -0.459 62.876 63.200 0.226 0.000 0.859 212 S HN 0.439 nan 8.310 nan 0.000 0.453 213 K N 1.473 121.921 120.400 0.080 0.000 2.032 213 K HA -0.172 4.127 4.320 -0.033 0.000 0.209 213 K C 1.585 178.210 176.600 0.042 0.000 1.048 213 K CA 1.651 57.977 56.287 0.065 0.000 0.927 213 K CB -0.224 32.312 32.500 0.060 0.000 0.712 213 K HN 0.157 nan 8.250 nan 0.000 0.441 214 N N 1.241 119.942 118.700 0.003 0.000 2.120 214 N HA -0.173 4.547 4.740 -0.033 0.000 0.188 214 N C 1.837 177.327 175.510 -0.033 0.000 1.024 214 N CA 1.025 54.061 53.050 -0.023 0.000 0.852 214 N CB -0.333 38.127 38.487 -0.045 0.000 1.003 214 N HN 0.231 nan 8.380 nan 0.000 0.424 215 L N 0.731 121.902 121.223 -0.087 0.000 2.017 215 L HA -0.047 4.273 4.340 -0.033 0.000 0.208 215 L C 1.912 178.884 176.870 0.169 0.000 1.073 215 L CA 0.962 55.788 54.840 -0.024 0.000 0.745 215 L CB -0.180 41.800 42.059 -0.132 0.000 0.894 215 L HN 0.106 nan 8.230 nan 0.000 0.432 216 L N -0.531 120.824 121.223 0.221 0.000 2.191 216 L HA -0.171 4.149 4.340 -0.033 0.000 0.212 216 L C 2.685 179.760 176.870 0.341 0.000 1.103 216 L CA 1.266 56.333 54.840 0.379 0.000 0.769 216 L CB -0.706 41.484 42.059 0.218 0.000 0.908 216 L HN 0.460 nan 8.230 nan 0.000 0.438 217 S N -0.320 115.487 115.700 0.177 0.000 2.515 217 S HA -0.040 4.410 4.470 -0.033 0.000 0.231 217 S C 1.669 176.323 174.600 0.091 0.000 0.987 217 S CA 0.487 58.760 58.200 0.122 0.000 0.936 217 S CB -0.327 62.909 63.200 0.060 0.000 0.766 217 S HN 0.450 nan 8.310 nan 0.000 0.528 218 L N -0.258 121.011 121.223 0.076 0.000 2.558 218 L HA 0.351 4.671 4.340 -0.033 0.000 0.225 218 L C -0.157 176.682 176.870 -0.052 0.000 1.128 218 L CA -0.119 54.675 54.840 -0.077 0.000 0.868 218 L CB -0.284 41.614 42.059 -0.268 0.000 1.006 218 L HN 0.237 nan 8.230 nan 0.000 0.454 219 F N 1.692 121.696 119.950 0.091 0.000 2.494 219 F HA 0.123 4.630 4.527 -0.034 0.000 0.351 219 F C 0.696 176.390 175.800 -0.177 0.000 1.205 219 F CA 0.086 58.047 58.000 -0.065 0.000 1.125 219 F CB 0.096 39.079 39.000 -0.029 0.000 1.268 219 F HN 0.015 nan 8.300 nan 0.000 0.593 220 Q N 4.274 123.974 119.800 -0.167 0.000 2.413 220 Q HA 0.229 4.549 4.340 -0.033 0.000 0.258 220 Q C -1.135 174.714 176.000 -0.252 0.000 1.037 220 Q CA -0.599 55.136 55.803 -0.114 0.000 0.764 220 Q CB 1.482 30.174 28.738 -0.078 0.000 1.217 220 Q HN 0.535 nan 8.270 nan 0.000 0.490 221 Y N 0.976 121.207 120.300 -0.115 0.000 2.316 221 Y HA 0.100 4.630 4.550 -0.033 0.000 0.331 221 Y C 1.000 176.812 175.900 -0.146 0.000 1.083 221 Y CA -0.421 57.471 58.100 -0.347 0.000 1.206 221 Y CB 0.663 38.772 38.460 -0.584 0.000 1.195 221 Y HN 0.439 nan 8.280 nan 0.000 0.497 222 H N 2.402 121.453 119.070 -0.031 0.000 3.046 222 H HA -0.004 4.532 4.556 -0.034 0.000 0.303 222 H C 0.673 176.117 175.328 0.192 0.000 1.002 222 H CA 0.472 56.575 56.048 0.092 0.000 1.460 222 H CB 1.066 30.891 29.762 0.105 0.000 1.493 222 H HN 0.838 nan 8.280 nan 0.000 0.559 223 S N 3.648 119.463 115.700 0.192 0.000 2.419 223 S HA -0.176 4.274 4.470 -0.033 0.000 0.233 223 S C 1.036 175.900 174.600 0.440 0.000 1.016 223 S CA 1.240 59.652 58.200 0.354 0.000 0.974 223 S CB 0.058 63.339 63.200 0.135 0.000 0.786 223 S HN 0.664 nan 8.310 nan 0.000 0.492 224 N N 0.882 119.892 118.700 0.516 0.000 2.711 224 N HA 0.255 4.975 4.740 -0.033 0.000 0.263 224 N C -3.134 172.551 175.510 0.291 0.000 1.667 224 N CA -1.743 51.533 53.050 0.375 0.000 0.785 224 N CB 0.852 39.491 38.487 0.254 0.000 1.231 224 N HN 0.050 nan 8.380 nan 0.000 0.503 225 P HA 0.318 nan 4.420 nan 0.000 0.274 225 P C -2.780 174.425 177.300 -0.158 0.000 1.231 225 P CA -1.039 61.954 63.100 -0.178 0.000 0.790 225 P CB 0.396 32.002 31.700 -0.158 0.000 0.951 226 P HA 0.262 nan 4.420 nan 0.000 0.275 226 P C -0.910 176.314 177.300 -0.127 0.000 1.228 226 P CA -0.191 62.821 63.100 -0.147 0.000 0.786 226 P CB 0.493 32.095 31.700 -0.163 0.000 0.927 227 K N 0.887 121.237 120.400 -0.084 0.000 2.626 227 K HA 0.406 4.706 4.320 -0.033 0.000 0.223 227 K C -0.299 176.268 176.600 -0.054 0.000 0.992 227 K CA -0.385 55.859 56.287 -0.072 0.000 1.024 227 K CB 0.988 33.454 32.500 -0.055 0.000 1.225 227 K HN 0.437 nan 8.250 nan 0.000 0.498 228 T N -1.005 113.515 114.554 -0.057 0.000 2.887 228 T HA 0.663 4.992 4.350 -0.033 0.000 0.288 228 T C -2.709 171.969 174.700 -0.036 0.000 1.021 228 T CA -2.759 59.316 62.100 -0.043 0.000 1.000 228 T CB 1.754 70.595 68.868 -0.044 0.000 1.034 228 T HN -0.003 nan 8.240 nan 0.000 0.467 229 P HA 0.404 nan 4.420 nan 0.000 0.274 229 P C -0.688 176.600 177.300 -0.021 0.000 1.231 229 P CA -0.561 62.526 63.100 -0.022 0.000 0.790 229 P CB 0.505 32.195 31.700 -0.017 0.000 0.951 230 N N 1.235 119.925 118.700 -0.016 0.000 2.284 230 N HA 0.435 5.155 4.740 -0.033 0.000 0.289 230 N C -2.613 172.893 175.510 -0.008 0.000 1.179 230 N CA -1.386 51.655 53.050 -0.014 0.000 0.774 230 N CB 1.229 39.707 38.487 -0.015 0.000 1.548 230 N HN 0.226 nan 8.380 nan 0.000 0.473 231 P HA 0.300 nan 4.420 nan 0.000 0.273 231 P C -2.476 174.824 177.300 0.000 0.000 1.250 231 P CA -0.697 62.400 63.100 -0.005 0.000 0.793 231 P CB -0.439 31.257 31.700 -0.007 0.000 1.011 232 P HA 0.001 nan 4.420 nan 0.000 0.267 232 P C -0.332 176.973 177.300 0.008 0.000 1.201 232 P CA 0.292 63.396 63.100 0.007 0.000 0.775 232 P CB 0.091 31.791 31.700 0.001 0.000 0.854 233 K N -1.960 118.453 120.400 0.021 0.000 3.129 233 K HA -0.123 4.177 4.320 -0.033 0.000 0.273 233 K C -0.506 176.112 176.600 0.030 0.000 1.123 233 K CA 0.660 56.965 56.287 0.030 0.000 0.800 233 K CB -2.490 30.011 32.500 0.003 0.000 1.238 233 K HN 0.489 nan 8.250 nan 0.000 0.492 234 T N 0.502 115.072 114.554 0.027 0.000 2.829 234 T HA 0.457 4.787 4.350 -0.033 0.000 0.282 234 T C 0.175 174.891 174.700 0.026 0.000 0.990 234 T CA -0.485 61.626 62.100 0.018 0.000 1.028 234 T CB 1.276 70.147 68.868 0.005 0.000 0.951 234 T HN 0.238 nan 8.240 nan 0.000 0.460 235 C N 2.329 121.639 119.300 0.018 0.000 2.667 235 C HA 0.962 5.401 4.460 -0.033 0.000 0.323 235 C C 0.189 175.189 174.990 0.016 0.000 1.214 235 C CA -0.758 58.264 59.018 0.007 0.000 1.721 235 C CB 1.089 28.820 27.740 -0.014 0.000 2.275 235 C HN 1.035 nan 8.230 nan 0.000 0.491 236 A N 1.931 124.776 122.820 0.041 0.000 2.398 236 A HA 0.782 5.082 4.320 -0.033 0.000 0.301 236 A C -1.125 176.521 177.584 0.102 0.000 1.041 236 A CA -0.386 51.718 52.037 0.112 0.000 0.711 236 A CB 0.609 19.732 19.000 0.204 0.000 1.240 236 A HN 0.848 nan 8.150 nan 0.000 0.420 237 L N 2.227 123.496 121.223 0.076 0.000 2.305 237 L HA 0.358 4.678 4.340 -0.033 0.000 0.281 237 L C -0.002 176.827 176.870 -0.068 0.000 1.085 237 L CA -0.499 54.316 54.840 -0.042 0.000 0.813 237 L CB 0.761 42.797 42.059 -0.039 0.000 1.157 237 L HN 0.781 nan 8.230 nan 0.000 0.436 238 F N 5.114 124.740 119.950 -0.539 0.000 2.571 238 F HA 0.001 4.508 4.527 -0.033 0.000 0.384 238 F C 1.023 176.702 175.800 -0.201 0.000 1.058 238 F CA 0.008 57.595 58.000 -0.689 0.000 1.200 238 F CB 0.295 38.684 39.000 -1.018 0.000 1.077 238 F HN 0.672 nan 8.300 nan 0.000 0.558 239 N N 4.103 122.248 118.700 -0.926 0.000 2.232 239 N HA 0.151 4.871 4.740 -0.033 0.000 0.240 239 N C -0.848 174.283 175.510 -0.632 0.000 1.307 239 N CA 0.058 52.816 53.050 -0.487 0.000 0.859 239 N CB 0.141 38.542 38.487 -0.142 0.000 1.260 239 N HN 0.471 nan 8.380 nan 0.000 0.501 240 A N 0.979 122.993 122.820 -1.344 0.000 2.910 240 A HA 0.530 4.830 4.320 -0.033 0.000 0.316 240 A C -1.292 176.028 177.584 -0.440 0.000 1.493 240 A CA -0.346 51.297 52.037 -0.656 0.000 1.150 240 A CB -0.438 18.333 19.000 -0.382 0.000 1.159 240 A HN 0.269 nan 8.150 nan 0.000 0.526 241 Y N 0.570 120.813 120.300 -0.096 0.000 2.549 241 Y HA 0.578 5.108 4.550 -0.034 0.000 0.339 241 Y C 0.883 176.722 175.900 -0.102 0.000 1.053 241 Y CA -0.520 57.594 58.100 0.025 0.000 1.105 241 Y CB 1.627 40.063 38.460 -0.040 0.000 1.258 241 Y HN 0.697 nan 8.280 nan 0.000 0.478 242 A N 2.004 124.866 122.820 0.071 0.000 2.587 242 A HA 0.024 4.324 4.320 -0.033 0.000 0.233 242 A C 1.323 178.783 177.584 -0.207 0.000 1.049 242 A CA 0.203 52.147 52.037 -0.155 0.000 0.754 242 A CB 0.070 19.051 19.000 -0.032 0.000 0.977 242 A HN 0.979 nan 8.150 nan 0.000 0.509 243 K N 1.857 122.176 120.400 -0.136 0.000 2.211 243 K HA -0.199 4.101 4.320 -0.033 0.000 0.203 243 K C 1.374 177.932 176.600 -0.070 0.000 1.050 243 K CA 1.738 57.971 56.287 -0.091 0.000 0.945 243 K CB -0.310 32.155 32.500 -0.059 0.000 0.732 243 K HN 0.939 nan 8.250 nan 0.000 0.451 244 H N 1.054 120.068 119.070 -0.093 0.000 2.495 244 H HA 0.091 4.627 4.556 -0.034 0.000 0.287 244 H C 0.525 175.734 175.328 -0.198 0.000 1.033 244 H CA 0.001 55.992 56.048 -0.094 0.000 1.307 244 H CB -0.527 29.185 29.762 -0.084 0.000 1.401 244 H HN 0.113 nan 8.280 nan 0.000 0.555 245 L N 2.449 123.182 121.223 -0.817 0.000 2.453 245 L HA 0.010 4.330 4.340 -0.033 0.000 0.272 245 L C 0.379 177.136 176.870 -0.188 0.000 1.182 245 L CA -0.034 54.409 54.840 -0.661 0.000 0.858 245 L CB 0.465 42.181 42.059 -0.573 0.000 1.120 245 L HN 0.095 nan 8.230 nan 0.000 0.474 246 D N 2.578 123.006 120.400 0.046 0.000 2.411 246 D HA 0.186 4.806 4.640 -0.033 0.000 0.225 246 D C 0.544 176.884 176.300 0.068 0.000 1.156 246 D CA -0.292 53.784 54.000 0.126 0.000 0.874 246 D CB 1.494 42.450 40.800 0.259 0.000 1.034 246 D HN 0.294 nan 8.370 nan 0.000 0.502 247 V N 1.189 121.077 119.914 -0.043 0.000 3.578 247 V HA 0.087 4.187 4.120 -0.033 0.000 0.290 247 V C 1.785 177.810 176.094 -0.115 0.000 1.376 247 V CA 0.144 62.351 62.300 -0.155 0.000 1.083 247 V CB -0.222 31.477 31.823 -0.207 0.000 0.911 247 V HN 0.322 nan 8.190 nan 0.000 0.433 248 Q N 2.444 122.230 119.800 -0.023 0.000 2.045 248 Q HA -0.195 4.125 4.340 -0.033 0.000 0.206 248 Q C 2.583 178.580 176.000 -0.005 0.000 0.991 248 Q CA 2.838 58.641 55.803 -0.000 0.000 0.851 248 Q CB -0.350 28.418 28.738 0.050 0.000 0.911 248 Q HN 0.882 nan 8.270 nan 0.000 0.418 249 S N 0.583 116.314 115.700 0.052 0.000 2.383 249 S HA -0.138 4.311 4.470 -0.033 0.000 0.227 249 S C 1.940 176.517 174.600 -0.037 0.000 1.026 249 S CA 0.958 59.226 58.200 0.114 0.000 0.981 249 S CB -0.411 63.024 63.200 0.392 0.000 0.818 249 S HN 0.307 nan 8.310 nan 0.000 0.472 250 L N 1.558 122.603 121.223 -0.298 0.000 1.994 250 L HA 0.088 4.408 4.340 -0.033 0.000 0.208 250 L C 2.310 178.964 176.870 -0.360 0.000 1.071 250 L CA 1.713 56.137 54.840 -0.693 0.000 0.745 250 L CB -0.684 40.688 42.059 -1.145 0.000 0.892 250 L HN 0.362 nan 8.230 nan 0.000 0.431 251 L N -0.694 120.387 121.223 -0.236 0.000 2.109 251 L HA -0.172 4.148 4.340 -0.033 0.000 0.207 251 L C 2.651 179.469 176.870 -0.086 0.000 1.086 251 L CA 1.378 56.135 54.840 -0.139 0.000 0.760 251 L CB -0.627 41.375 42.059 -0.094 0.000 0.910 251 L HN 0.335 nan 8.230 nan 0.000 0.437 252 K N 0.437 120.799 120.400 -0.063 0.000 2.026 252 K HA -0.185 4.115 4.320 -0.033 0.000 0.208 252 K C 2.383 178.970 176.600 -0.021 0.000 1.048 252 K CA 1.865 58.135 56.287 -0.028 0.000 0.929 252 K CB -0.007 32.490 32.500 -0.005 0.000 0.713 252 K HN 0.333 nan 8.250 nan 0.000 0.439 253 S N 0.151 115.835 115.700 -0.028 0.000 2.406 253 S HA -0.033 4.416 4.470 -0.033 0.000 0.228 253 S C 2.166 176.765 174.600 -0.003 0.000 1.020 253 S CA 0.746 58.942 58.200 -0.006 0.000 0.965 253 S CB -0.186 63.019 63.200 0.010 0.000 0.798 253 S HN 0.379 nan 8.310 nan 0.000 0.488 254 A N 2.623 125.408 122.820 -0.059 0.000 1.877 254 A HA -0.104 4.196 4.320 -0.033 0.000 0.216 254 A C 2.244 179.851 177.584 0.038 0.000 1.186 254 A CA 1.850 53.865 52.037 -0.037 0.000 0.620 254 A CB -0.837 18.098 19.000 -0.109 0.000 0.822 254 A HN 0.606 nan 8.150 nan 0.000 0.443 255 K N -0.892 119.509 120.400 0.001 0.000 2.032 255 K HA -0.165 4.135 4.320 -0.033 0.000 0.209 255 K C 1.934 178.542 176.600 0.014 0.000 1.048 255 K CA 1.678 57.967 56.287 0.004 0.000 0.927 255 K CB -0.314 32.178 32.500 -0.012 0.000 0.712 255 K HN 0.315 nan 8.250 nan 0.000 0.441 256 L N 0.696 121.930 121.223 0.019 0.000 2.046 256 L HA -0.172 4.148 4.340 -0.033 0.000 0.208 256 L C 2.183 179.063 176.870 0.016 0.000 1.077 256 L CA 1.687 56.534 54.840 0.011 0.000 0.747 256 L CB -0.844 41.222 42.059 0.012 0.000 0.896 256 L HN 0.303 nan 8.230 nan 0.000 0.432 257 Y N -0.375 119.888 120.300 -0.062 0.000 2.128 257 Y HA -0.271 4.259 4.550 -0.033 0.000 0.284 257 Y C 2.236 178.112 175.900 -0.040 0.000 1.154 257 Y CA 2.093 60.148 58.100 -0.075 0.000 1.149 257 Y CB -0.384 38.025 38.460 -0.085 0.000 0.976 257 Y HN 0.180 nan 8.280 nan 0.000 0.505 258 L N 0.071 121.281 121.223 -0.022 0.000 2.042 258 L HA -0.240 4.079 4.340 -0.033 0.000 0.210 258 L C 2.400 179.200 176.870 -0.117 0.000 1.076 258 L CA 1.929 56.734 54.840 -0.059 0.000 0.749 258 L CB -0.572 41.521 42.059 0.055 0.000 0.893 258 L HN 0.299 nan 8.230 nan 0.000 0.432 259 E N -0.196 119.951 120.200 -0.087 0.000 2.072 259 E HA -0.179 4.151 4.350 -0.033 0.000 0.191 259 E C 1.116 177.643 176.600 -0.122 0.000 0.985 259 E CA 0.563 56.915 56.400 -0.081 0.000 0.801 259 E CB 0.090 29.760 29.700 -0.051 0.000 0.750 259 E HN 0.143 nan 8.360 nan 0.000 0.452 263 Q N 0.599 120.369 119.800 -0.050 0.000 2.193 263 Q HA 0.623 4.943 4.340 -0.033 0.000 0.246 263 Q C -0.531 175.463 176.000 -0.011 0.000 0.959 263 Q CA -0.134 55.668 55.803 -0.002 0.000 0.904 263 Q CB 1.919 30.696 28.738 0.065 0.000 1.238 263 Q HN 0.234 nan 8.270 nan 0.000 0.469 264 K N 0.439 120.838 120.400 -0.002 0.000 2.328 264 K HA 0.546 4.846 4.320 -0.033 0.000 0.246 264 K C -0.514 176.084 176.600 -0.003 0.000 0.955 264 K CA -0.572 55.711 56.287 -0.008 0.000 0.817 264 K CB 1.903 34.396 32.500 -0.012 0.000 1.208 264 K HN 0.728 nan 8.250 nan 0.000 0.432 265 T N -0.835 113.714 114.554 -0.008 0.000 2.912 265 T HA 0.742 5.072 4.350 -0.033 0.000 0.288 265 T C -0.046 174.645 174.700 -0.015 0.000 1.030 265 T CA -0.896 61.199 62.100 -0.008 0.000 1.020 265 T CB 0.633 69.496 68.868 -0.009 0.000 1.056 265 T HN 0.597 nan 8.240 nan 0.000 0.480 266 I N -1.310 119.250 120.570 -0.018 0.000 3.002 266 I HA 0.709 4.859 4.170 -0.033 0.000 0.310 266 I C -1.338 174.753 176.117 -0.043 0.000 1.087 266 I CA -1.260 60.020 61.300 -0.035 0.000 1.017 266 I CB 2.227 40.199 38.000 -0.046 0.000 1.226 266 I HN 0.397 nan 8.210 nan 0.000 0.443 267 D N 3.981 124.339 120.400 -0.069 0.000 2.177 267 D HA 0.640 5.260 4.640 -0.033 0.000 0.247 267 D C -0.638 175.550 176.300 -0.188 0.000 1.063 267 D CA 0.069 54.011 54.000 -0.097 0.000 0.867 267 D CB 2.320 43.071 40.800 -0.081 0.000 1.168 267 D HN 0.412 nan 8.370 nan 0.000 0.445 268 L N 2.567 123.597 121.223 -0.323 0.000 2.370 268 L HA 0.353 4.673 4.340 -0.033 0.000 0.266 268 L C -2.255 174.253 176.870 -0.604 0.000 1.002 268 L CA -1.939 52.564 54.840 -0.563 0.000 0.818 268 L CB 2.825 44.343 42.059 -0.901 0.000 1.325 268 L HN 0.112 nan 8.230 nan 0.000 0.418 269 P HA 0.147 nan 4.420 nan 0.000 0.237 269 P C -0.656 176.561 177.300 -0.137 0.000 1.788 269 P CA -0.257 62.704 63.100 -0.231 0.000 1.061 269 P CB -0.474 31.140 31.700 -0.143 0.000 1.967 270 F N 1.206 121.157 119.950 0.002 0.000 2.563 270 F HA 0.027 4.534 4.527 -0.033 0.000 0.363 270 F C 1.763 177.565 175.800 0.004 0.000 1.123 270 F CA -0.256 57.783 58.000 0.066 0.000 1.307 270 F CB 0.028 39.016 39.000 -0.020 0.000 1.115 270 F HN 0.239 nan 8.300 nan 0.000 0.592 271 C N 5.332 124.770 119.300 0.230 0.000 2.605 271 C HA 0.265 4.705 4.460 -0.033 0.000 0.404 271 C C 0.191 175.203 174.990 0.037 0.000 1.284 271 C CA -0.839 58.117 59.018 -0.103 0.000 2.199 271 C CB -0.533 26.910 27.740 -0.495 0.000 2.647 271 C HN 0.645 nan 8.230 nan 0.000 0.604 272 Y N 4.506 124.671 120.300 -0.225 0.000 2.702 272 Y HA 0.137 4.667 4.550 -0.034 0.000 0.336 272 Y C 1.359 177.141 175.900 -0.197 0.000 1.235 272 Y CA 0.734 58.700 58.100 -0.224 0.000 1.492 272 Y CB 0.571 38.801 38.460 -0.384 0.000 1.308 272 Y HN 0.818 nan 8.280 nan 0.000 0.589 273 D N 1.952 122.026 120.400 -0.543 0.000 2.369 273 D HA 0.159 4.779 4.640 -0.033 0.000 0.211 273 D C 1.460 177.480 176.300 -0.465 0.000 1.077 273 D CA 0.495 54.301 54.000 -0.323 0.000 0.842 273 D CB -0.142 40.579 40.800 -0.132 0.000 0.947 273 D HN 0.900 nan 8.370 nan 0.000 0.509 274 G N -0.433 107.420 108.800 -1.578 0.000 2.176 274 G HA2 -0.061 3.879 3.960 -0.033 0.000 0.253 274 G HA3 -0.061 3.879 3.960 -0.033 0.000 0.253 274 G C 1.034 175.651 174.900 -0.472 0.000 0.979 274 G CA 0.432 44.957 45.100 -0.958 0.000 0.641 274 G HN 1.206 nan 8.290 nan 0.000 0.530 275 G N -0.619 107.896 108.800 -0.476 0.000 2.564 275 G HA2 -0.201 3.739 3.960 -0.033 0.000 0.273 275 G HA3 -0.201 3.739 3.960 -0.033 0.000 0.273 275 G C 0.644 175.534 174.900 -0.018 0.000 1.242 275 G CA 1.178 46.287 45.100 0.015 0.000 0.951 275 G HN 1.526 nan 8.290 nan 0.000 0.564 276 Y N 0.118 120.388 120.300 -0.050 0.000 2.145 276 Y HA 0.023 4.553 4.550 -0.033 0.000 0.286 276 Y C 2.869 178.533 175.900 -0.394 0.000 1.145 276 Y CA 2.789 60.715 58.100 -0.290 0.000 1.148 276 Y CB -0.254 37.932 38.460 -0.456 0.000 0.981 276 Y HN 0.460 nan 8.280 nan 0.000 0.507 277 Y N -0.865 119.496 120.300 0.101 0.000 2.517 277 Y HA 0.162 4.692 4.550 -0.034 0.000 0.281 277 Y C 2.480 178.371 175.900 -0.015 0.000 1.125 277 Y CA 0.466 58.627 58.100 0.101 0.000 1.283 277 Y CB -0.725 37.990 38.460 0.426 0.000 1.042 277 Y HN 0.141 nan 8.280 nan 0.000 0.547 278 G N 1.528 110.372 108.800 0.073 0.000 2.491 278 G HA2 -0.352 3.588 3.960 -0.033 0.000 0.218 278 G HA3 -0.352 3.588 3.960 -0.033 0.000 0.218 278 G C 1.663 176.563 174.900 0.001 0.000 1.180 278 G CA 1.440 46.628 45.100 0.147 0.000 0.774 278 G HN 0.517 nan 8.290 nan 0.000 0.562 279 K N 0.100 120.258 120.400 -0.404 0.000 2.281 279 K HA 0.037 4.337 4.320 -0.033 0.000 0.203 279 K C 2.241 178.631 176.600 -0.350 0.000 1.046 279 K CA 1.363 57.235 56.287 -0.690 0.000 0.938 279 K CB -0.306 31.289 32.500 -1.508 0.000 0.737 279 K HN 0.424 nan 8.250 nan 0.000 0.458 280 I N 0.978 121.391 120.570 -0.261 0.000 2.400 280 I HA -0.125 4.025 4.170 -0.033 0.000 0.248 280 I C 2.298 178.429 176.117 0.024 0.000 1.109 280 I CA 0.679 61.911 61.300 -0.112 0.000 1.425 280 I CB -0.056 37.924 38.000 -0.033 0.000 1.094 280 I HN 0.047 nan 8.210 nan 0.000 0.425 281 I N -0.681 119.947 120.570 0.097 0.000 2.202 281 I HA -0.181 3.969 4.170 -0.033 0.000 0.242 281 I C 1.105 177.279 176.117 0.096 0.000 1.091 281 I CA 1.028 62.411 61.300 0.138 0.000 1.368 281 I CB 0.012 38.130 38.000 0.197 0.000 1.058 281 I HN 0.088 nan 8.210 nan 0.000 0.410 282 S N -0.745 115.006 115.700 0.084 0.000 2.461 282 S HA 0.204 4.654 4.470 -0.033 0.000 0.216 282 S C 0.692 175.339 174.600 0.079 0.000 1.201 282 S CA -0.565 57.675 58.200 0.065 0.000 1.171 282 S CB 0.562 63.784 63.200 0.037 0.000 1.169 282 S HN 0.160 nan 8.310 nan 0.000 0.456 283 T N 2.965 117.572 114.554 0.089 0.000 2.665 283 T HA -0.188 4.142 4.350 -0.033 0.000 0.268 283 T C 1.417 176.196 174.700 0.131 0.000 1.035 283 T CA 2.236 64.420 62.100 0.139 0.000 1.151 283 T CB -0.580 68.356 68.868 0.114 0.000 0.862 283 T HN 0.814 nan 8.240 nan 0.000 0.438 284 H N 1.065 120.139 119.070 0.007 0.000 2.389 284 H HA -0.041 4.495 4.556 -0.034 0.000 0.299 284 H C 2.135 177.406 175.328 -0.094 0.000 1.081 284 H CA 1.498 57.522 56.048 -0.040 0.000 1.345 284 H CB -0.156 29.578 29.762 -0.047 0.000 1.393 284 H HN 0.299 nan 8.280 nan 0.000 0.520 285 D N -0.374 119.958 120.400 -0.113 0.000 2.117 285 D HA -0.179 4.441 4.640 -0.033 0.000 0.197 285 D C 1.979 178.029 176.300 -0.417 0.000 0.987 285 D CA 1.052 54.813 54.000 -0.398 0.000 0.829 285 D CB -0.451 39.920 40.800 -0.715 0.000 0.961 285 D HN 0.359 nan 8.370 nan 0.000 0.460 286 F N 1.915 121.687 119.950 -0.298 0.000 2.126 286 F HA -0.169 4.338 4.527 -0.033 0.000 0.299 286 F C 2.156 177.889 175.800 -0.111 0.000 1.096 286 F CA 1.190 59.148 58.000 -0.069 0.000 1.255 286 F CB -0.436 38.550 39.000 -0.024 0.000 0.997 286 F HN -0.136 nan 8.300 nan 0.000 0.479 287 L N -0.580 120.405 121.223 -0.397 0.000 2.109 287 L HA -0.180 4.140 4.340 -0.033 0.000 0.207 287 L C 2.336 178.922 176.870 -0.473 0.000 1.086 287 L CA 1.618 56.123 54.840 -0.559 0.000 0.760 287 L CB -1.137 40.671 42.059 -0.418 0.000 0.910 287 L HN 0.151 nan 8.230 nan 0.000 0.437 288 T N 0.034 114.363 114.554 -0.375 0.000 2.708 288 T HA -0.160 4.170 4.350 -0.033 0.000 0.266 288 T C 2.055 176.772 174.700 0.029 0.000 1.037 288 T CA 1.318 63.301 62.100 -0.195 0.000 1.146 288 T CB -0.249 68.532 68.868 -0.146 0.000 0.865 288 T HN 0.429 nan 8.240 nan 0.000 0.435 289 A N 1.530 124.402 122.820 0.087 0.000 1.883 289 A HA -0.118 4.182 4.320 -0.033 0.000 0.217 289 A C 2.629 180.255 177.584 0.069 0.000 1.186 289 A CA 2.067 54.217 52.037 0.188 0.000 0.624 289 A CB -0.963 18.173 19.000 0.227 0.000 0.822 289 A HN 0.444 nan 8.150 nan 0.000 0.444 290 S N -0.151 115.423 115.700 -0.211 0.000 2.368 290 S HA -0.036 4.414 4.470 -0.033 0.000 0.225 290 S C 2.310 176.841 174.600 -0.115 0.000 1.030 290 S CA 1.194 59.239 58.200 -0.258 0.000 0.999 290 S CB -0.497 62.338 63.200 -0.609 0.000 0.844 290 S HN 0.808 nan 8.310 nan 0.000 0.459 291 A N 0.533 123.227 122.820 -0.209 0.000 1.902 291 A HA -0.126 4.173 4.320 -0.033 0.000 0.217 291 A C 1.920 179.601 177.584 0.163 0.000 1.181 291 A CA 1.570 53.486 52.037 -0.202 0.000 0.623 291 A CB -0.994 17.763 19.000 -0.405 0.000 0.818 291 A HN 0.611 nan 8.150 nan 0.000 0.443 292 Y N 1.364 121.707 120.300 0.071 0.000 2.097 292 Y HA -0.291 4.239 4.550 -0.033 0.000 0.282 292 Y C 2.304 178.316 175.900 0.186 0.000 1.152 292 Y CA 2.265 60.450 58.100 0.142 0.000 1.136 292 Y CB -0.219 38.361 38.460 0.200 0.000 0.975 292 Y HN 0.339 nan 8.280 nan 0.000 0.498 293 N N 0.542 119.532 118.700 0.483 0.000 2.069 293 N HA -0.197 4.523 4.740 -0.033 0.000 0.191 293 N C 1.889 177.612 175.510 0.355 0.000 1.031 293 N CA 1.874 55.227 53.050 0.505 0.000 0.852 293 N CB -0.653 38.093 38.487 0.432 0.000 1.018 293 N HN 0.420 nan 8.380 nan 0.000 0.423 294 L N 0.578 121.961 121.223 0.267 0.000 2.027 294 L HA -0.083 4.237 4.340 -0.033 0.000 0.206 294 L C 2.428 179.410 176.870 0.185 0.000 1.074 294 L CA 1.192 56.182 54.840 0.249 0.000 0.745 294 L CB -0.554 41.712 42.059 0.344 0.000 0.898 294 L HN 0.107 nan 8.230 nan 0.000 0.433 295 A N -0.106 122.830 122.820 0.193 0.000 1.940 295 A HA -0.228 4.072 4.320 -0.033 0.000 0.219 295 A C 2.211 179.788 177.584 -0.012 0.000 1.176 295 A CA 1.729 53.810 52.037 0.072 0.000 0.631 295 A CB -0.653 18.399 19.000 0.086 0.000 0.814 295 A HN 0.326 nan 8.150 nan 0.000 0.446 296 L N -0.311 120.884 121.223 -0.047 0.000 2.027 296 L HA -0.019 4.301 4.340 -0.033 0.000 0.206 296 L C 2.712 179.567 176.870 -0.024 0.000 1.074 296 L CA 2.169 56.934 54.840 -0.126 0.000 0.745 296 L CB -0.950 40.971 42.059 -0.229 0.000 0.898 296 L HN 0.340 nan 8.230 nan 0.000 0.433 297 A N -0.392 122.505 122.820 0.128 0.000 1.883 297 A HA -0.312 3.988 4.320 -0.033 0.000 0.217 297 A C 2.410 180.026 177.584 0.053 0.000 1.186 297 A CA 2.248 54.369 52.037 0.141 0.000 0.624 297 A CB -0.714 18.415 19.000 0.216 0.000 0.822 297 A HN 0.464 nan 8.150 nan 0.000 0.444 298 K N -0.088 120.334 120.400 0.038 0.000 2.057 298 K HA 0.010 4.310 4.320 -0.033 0.000 0.207 298 K C 1.901 178.491 176.600 -0.016 0.000 1.049 298 K CA 1.537 57.826 56.287 0.004 0.000 0.931 298 K CB -0.460 32.027 32.500 -0.021 0.000 0.714 298 K HN 0.340 nan 8.250 nan 0.000 0.440 299 A N 0.511 123.313 122.820 -0.030 0.000 2.121 299 A HA -0.074 4.226 4.320 -0.033 0.000 0.218 299 A C 1.424 178.982 177.584 -0.044 0.000 1.154 299 A CA 1.408 53.419 52.037 -0.042 0.000 0.679 299 A CB -0.345 18.619 19.000 -0.061 0.000 0.795 299 A HN 0.404 nan 8.150 nan 0.000 0.458 300 N N -0.803 117.872 118.700 -0.042 0.000 2.236 300 N HA 0.123 4.843 4.740 -0.033 0.000 0.196 300 N C 0.911 176.408 175.510 -0.021 0.000 1.114 300 N CA 0.740 53.765 53.050 -0.043 0.000 0.859 300 N CB 0.453 38.901 38.487 -0.066 0.000 0.982 300 N HN 0.527 nan 8.380 nan 0.000 0.493 301 G N 1.654 110.449 108.800 -0.009 0.000 2.305 301 G HA2 -0.253 3.687 3.960 -0.033 0.000 0.287 301 G HA3 -0.253 3.687 3.960 -0.033 0.000 0.287 301 G C 0.137 175.045 174.900 0.012 0.000 1.036 301 G CA 0.891 45.992 45.100 0.001 0.000 0.887 301 G HN 0.301 nan 8.290 nan 0.000 0.505 302 V N -3.556 116.371 119.914 0.022 0.000 2.864 302 V HA 0.906 5.006 4.120 -0.033 0.000 0.314 302 V C 0.446 176.568 176.094 0.048 0.000 1.073 302 V CA -0.571 61.749 62.300 0.033 0.000 0.956 302 V CB 2.027 33.868 31.823 0.031 0.000 1.023 302 V HN 0.502 nan 8.190 nan 0.000 0.435 303 S N 3.524 119.249 115.700 0.042 0.000 2.505 303 S HA 0.437 4.887 4.470 -0.033 0.000 0.276 303 S C -0.198 174.397 174.600 -0.007 0.000 1.274 303 S CA -0.320 57.895 58.200 0.026 0.000 1.053 303 S CB 0.527 63.734 63.200 0.011 0.000 0.919 303 S HN 0.766 nan 8.310 nan 0.000 0.490 304 L N 5.419 126.636 121.223 -0.009 0.000 2.315 304 L HA 0.305 4.625 4.340 -0.033 0.000 0.283 304 L C -0.816 175.912 176.870 -0.237 0.000 1.089 304 L CA -0.441 54.326 54.840 -0.123 0.000 0.833 304 L CB 0.182 42.165 42.059 -0.126 0.000 1.170 304 L HN 0.513 nan 8.230 nan 0.000 0.442 305 I N 5.515 125.893 120.570 -0.319 0.000 2.304 305 I HA 0.179 4.329 4.170 -0.033 0.000 0.291 305 I C -0.280 175.606 176.117 -0.385 0.000 1.018 305 I CA -0.140 60.979 61.300 -0.302 0.000 1.260 305 I CB 0.686 38.535 38.000 -0.252 0.000 1.390 305 I HN 0.363 nan 8.210 nan 0.000 0.475 306 F N 4.781 124.682 119.950 -0.081 0.000 2.375 306 F HA 0.217 4.724 4.527 -0.033 0.000 0.362 306 F C 1.240 177.079 175.800 0.065 0.000 1.129 306 F CA -0.208 57.807 58.000 0.024 0.000 1.154 306 F CB 0.846 39.871 39.000 0.042 0.000 1.205 306 F HN 0.490 nan 8.300 nan 0.000 0.513 307 C N 1.463 120.857 119.300 0.157 0.000 2.618 307 C HA 0.130 4.570 4.460 -0.033 0.000 0.264 307 C C 0.607 175.605 174.990 0.013 0.000 1.334 307 C CA 0.092 59.108 59.018 -0.004 0.000 1.731 307 C CB -1.906 25.778 27.740 -0.093 0.000 1.852 307 C HN 0.875 nan 8.230 nan 0.000 0.566 308 E N -1.149 119.197 120.200 0.243 0.000 2.437 308 E HA 0.246 4.575 4.350 -0.033 0.000 0.280 308 E C 0.189 177.046 176.600 0.429 0.000 1.044 308 E CA -0.647 55.920 56.400 0.278 0.000 0.826 308 E CB 0.206 29.958 29.700 0.086 0.000 1.358 308 E HN -0.006 nan 8.360 nan 0.000 0.459 309 E N -0.077 120.355 120.200 0.386 0.000 2.106 309 E HA -0.205 4.125 4.350 -0.033 0.000 0.192 309 E C 0.454 177.147 176.600 0.155 0.000 0.984 309 E CA 1.741 58.304 56.400 0.273 0.000 0.806 309 E CB 0.035 29.920 29.700 0.309 0.000 0.750 309 E HN 0.543 nan 8.360 nan 0.000 0.458 310 D N 0.409 120.927 120.400 0.197 0.000 2.084 310 D HA -0.171 4.449 4.640 -0.033 0.000 0.194 310 D C 1.818 178.178 176.300 0.099 0.000 0.990 310 D CA 1.590 55.687 54.000 0.162 0.000 0.826 310 D CB -0.463 40.480 40.800 0.238 0.000 0.971 310 D HN 0.290 nan 8.370 nan 0.000 0.453 311 A N -0.144 122.788 122.820 0.187 0.000 1.930 311 A HA -0.177 4.123 4.320 -0.033 0.000 0.217 311 A C 2.168 179.625 177.584 -0.212 0.000 1.175 311 A CA 1.034 53.070 52.037 -0.001 0.000 0.627 311 A CB -0.881 18.158 19.000 0.066 0.000 0.815 311 A HN 0.293 nan 8.150 nan 0.000 0.443 312 Y N 0.635 120.755 120.300 -0.300 0.000 2.163 312 Y HA -0.134 4.396 4.550 -0.034 0.000 0.288 312 Y C 1.934 177.503 175.900 -0.551 0.000 1.136 312 Y CA 1.609 59.307 58.100 -0.670 0.000 1.147 312 Y CB -0.479 37.509 38.460 -0.787 0.000 0.987 312 Y HN 0.207 nan 8.280 nan 0.000 0.509 313 L N 0.153 121.091 121.223 -0.475 0.000 2.042 313 L HA -0.309 4.011 4.340 -0.033 0.000 0.210 313 L C 2.208 178.877 176.870 -0.336 0.000 1.076 313 L CA 1.542 56.128 54.840 -0.424 0.000 0.749 313 L CB -0.724 41.211 42.059 -0.207 0.000 0.893 313 L HN 0.272 nan 8.230 nan 0.000 0.432 314 N N 0.195 118.740 118.700 -0.258 0.000 2.069 314 N HA -0.207 4.513 4.740 -0.033 0.000 0.191 314 N C 1.739 177.194 175.510 -0.092 0.000 1.031 314 N CA 1.355 54.352 53.050 -0.090 0.000 0.852 314 N CB -0.310 38.167 38.487 -0.016 0.000 1.018 314 N HN 0.180 nan 8.380 nan 0.000 0.423 315 I N 1.043 121.344 120.570 -0.449 0.000 2.394 315 I HA -0.085 4.065 4.170 -0.033 0.000 0.251 315 I C 1.941 177.804 176.117 -0.424 0.000 1.136 315 I CA 0.586 61.568 61.300 -0.530 0.000 1.425 315 I CB -0.128 37.280 38.000 -0.986 0.000 1.079 315 I HN 0.101 nan 8.210 nan 0.000 0.425 316 L N -0.652 120.260 121.223 -0.519 0.000 2.046 316 L HA -0.270 4.050 4.340 -0.033 0.000 0.208 316 L C 2.594 179.359 176.870 -0.175 0.000 1.077 316 L CA 1.777 56.381 54.840 -0.393 0.000 0.747 316 L CB -0.941 40.803 42.059 -0.525 0.000 0.896 316 L HN 0.367 nan 8.230 nan 0.000 0.432 317 H N 0.042 118.998 119.070 -0.189 0.000 2.326 317 H HA -0.106 4.430 4.556 -0.033 0.000 0.301 317 H C 2.099 177.432 175.328 0.008 0.000 1.081 317 H CA 1.517 57.519 56.048 -0.077 0.000 1.334 317 H CB 0.019 29.724 29.762 -0.095 0.000 1.385 317 H HN 0.254 nan 8.280 nan 0.000 0.504 318 A N 0.940 123.696 122.820 -0.107 0.000 1.883 318 A HA -0.202 4.098 4.320 -0.033 0.000 0.217 318 A C 2.322 179.743 177.584 -0.273 0.000 1.186 318 A CA 1.984 53.851 52.037 -0.282 0.000 0.624 318 A CB -0.511 18.200 19.000 -0.482 0.000 0.822 318 A HN 0.511 nan 8.150 nan 0.000 0.444 319 K N -0.778 119.505 120.400 -0.195 0.000 2.057 319 K HA -0.193 4.106 4.320 -0.033 0.000 0.207 319 K C 2.129 178.676 176.600 -0.089 0.000 1.049 319 K CA 1.549 57.775 56.287 -0.102 0.000 0.931 319 K CB -0.108 32.350 32.500 -0.070 0.000 0.714 319 K HN 0.516 nan 8.250 nan 0.000 0.440 320 E N 0.819 120.950 120.200 -0.115 0.000 2.058 320 E HA -0.167 4.163 4.350 -0.033 0.000 0.194 320 E C 1.706 178.247 176.600 -0.099 0.000 0.997 320 E CA 1.455 57.804 56.400 -0.084 0.000 0.801 320 E CB -0.124 29.543 29.700 -0.056 0.000 0.746 320 E HN 0.047 nan 8.360 nan 0.000 0.450 321 V N 0.424 120.231 119.914 -0.179 0.000 2.283 321 V HA -0.202 3.898 4.120 -0.033 0.000 0.243 321 V C 2.544 178.568 176.094 -0.116 0.000 1.039 321 V CA 1.732 63.935 62.300 -0.161 0.000 1.016 321 V CB -0.569 31.111 31.823 -0.238 0.000 0.650 321 V HN 0.252 nan 8.190 nan 0.000 0.449 322 L N 0.085 121.220 121.223 -0.148 0.000 2.017 322 L HA -0.171 4.149 4.340 -0.033 0.000 0.208 322 L C 2.067 178.947 176.870 0.018 0.000 1.073 322 L CA 1.590 56.365 54.840 -0.108 0.000 0.745 322 L CB -0.699 41.204 42.059 -0.260 0.000 0.894 322 L HN 0.326 nan 8.230 nan 0.000 0.432 323 D N -0.478 119.945 120.400 0.039 0.000 2.363 323 D HA -0.061 4.559 4.640 -0.033 0.000 0.226 323 D C 1.032 177.348 176.300 0.027 0.000 1.020 323 D CA 0.575 54.614 54.000 0.065 0.000 0.892 323 D CB -0.125 40.713 40.800 0.063 0.000 0.900 323 D HN 0.338 nan 8.370 nan 0.000 0.531 324 N N 0.430 119.134 118.700 0.006 0.000 2.170 324 N HA 0.060 4.780 4.740 -0.033 0.000 0.222 324 N C -0.446 175.064 175.510 -0.000 0.000 1.218 324 N CA -0.062 52.988 53.050 0.001 0.000 0.889 324 N CB 0.877 39.359 38.487 -0.009 0.000 1.083 324 N HN 0.046 nan 8.380 nan 0.000 0.520 325 N N 0.894 119.596 118.700 0.003 0.000 2.685 325 N HA 0.186 4.906 4.740 -0.033 0.000 0.252 325 N C -2.305 173.214 175.510 0.014 0.000 1.261 325 N CA -0.794 52.257 53.050 0.002 0.000 0.768 325 N CB 2.459 40.940 38.487 -0.010 0.000 1.304 325 N HN -0.125 nan 8.380 nan 0.000 0.536 326 P HA -0.115 nan 4.420 nan 0.000 0.219 326 P C 1.013 178.330 177.300 0.028 0.000 1.146 326 P CA 1.232 64.350 63.100 0.030 0.000 0.808 326 P CB 0.552 32.265 31.700 0.023 0.000 0.779 327 E N -0.490 119.721 120.200 0.019 0.000 2.110 327 E HA -0.121 4.209 4.350 -0.033 0.000 0.193 327 E C 2.007 178.624 176.600 0.029 0.000 0.988 327 E CA 0.908 57.320 56.400 0.019 0.000 0.804 327 E CB -0.532 29.174 29.700 0.011 0.000 0.745 327 E HN 0.325 nan 8.360 nan 0.000 0.458 328 I N 1.116 121.701 120.570 0.025 0.000 2.353 328 I HA -0.225 3.925 4.170 -0.033 0.000 0.248 328 I C 2.455 178.581 176.117 0.014 0.000 1.119 328 I CA 0.841 62.160 61.300 0.032 0.000 1.417 328 I CB -0.228 37.772 38.000 -0.001 0.000 1.078 328 I HN 0.075 nan 8.210 nan 0.000 0.421 329 I N 1.089 121.670 120.570 0.018 0.000 2.163 329 I HA -0.332 3.818 4.170 -0.033 0.000 0.243 329 I C 2.241 178.397 176.117 0.064 0.000 1.085 329 I CA 1.437 62.771 61.300 0.057 0.000 1.347 329 I CB -0.568 37.521 38.000 0.148 0.000 1.044 329 I HN 0.323 nan 8.210 nan 0.000 0.408 330 N N 0.296 119.028 118.700 0.053 0.000 2.069 330 N HA -0.190 4.530 4.740 -0.033 0.000 0.191 330 N C 2.005 177.545 175.510 0.049 0.000 1.031 330 N CA 1.633 54.710 53.050 0.045 0.000 0.852 330 N CB -0.523 37.983 38.487 0.031 0.000 1.018 330 N HN 0.215 nan 8.380 nan 0.000 0.423 331 S N 0.347 116.084 115.700 0.063 0.000 2.348 331 S HA -0.112 4.338 4.470 -0.033 0.000 0.221 331 S C 2.136 176.821 174.600 0.142 0.000 1.033 331 S CA 1.691 59.951 58.200 0.100 0.000 1.010 331 S CB -0.435 62.855 63.200 0.150 0.000 0.891 331 S HN 0.247 nan 8.310 nan 0.000 0.442 332 V N 0.829 120.795 119.914 0.086 0.000 2.427 332 V HA -0.061 4.039 4.120 -0.033 0.000 0.248 332 V C 2.053 178.165 176.094 0.031 0.000 1.051 332 V CA 2.118 64.414 62.300 -0.007 0.000 1.048 332 V CB -1.231 30.482 31.823 -0.184 0.000 0.666 332 V HN 0.361 nan 8.190 nan 0.000 0.456 333 N N 0.559 119.290 118.700 0.050 0.000 2.289 333 N HA -0.128 4.592 4.740 -0.033 0.000 0.184 333 N C 1.834 177.370 175.510 0.044 0.000 1.016 333 N CA 1.490 54.579 53.050 0.065 0.000 0.872 333 N CB -0.356 38.175 38.487 0.075 0.000 0.973 333 N HN 0.608 nan 8.380 nan 0.000 0.433 334 E N 0.942 121.163 120.200 0.035 0.000 2.110 334 E HA -0.119 4.211 4.350 -0.033 0.000 0.193 334 E C 1.596 178.194 176.600 -0.004 0.000 0.988 334 E CA 0.974 57.382 56.400 0.013 0.000 0.804 334 E CB -0.036 29.671 29.700 0.011 0.000 0.745 334 E HN 0.435 nan 8.360 nan 0.000 0.458 335 K N 0.259 120.667 120.400 0.014 0.000 2.228 335 K HA 0.058 4.358 4.320 -0.033 0.000 0.202 335 K C 2.184 178.777 176.600 -0.010 0.000 1.051 335 K CA 0.391 56.668 56.287 -0.016 0.000 0.960 335 K CB 0.067 32.569 32.500 0.004 0.000 0.743 335 K HN 0.060 nan 8.250 nan 0.000 0.458 336 L N 0.753 122.018 121.223 0.069 0.000 2.313 336 L HA -0.052 4.267 4.340 -0.033 0.000 0.214 336 L C 1.963 178.883 176.870 0.083 0.000 1.119 336 L CA 0.682 55.635 54.840 0.188 0.000 0.809 336 L CB -0.243 41.933 42.059 0.194 0.000 0.933 336 L HN 0.100 nan 8.230 nan 0.000 0.449 337 K N 1.284 121.681 120.400 -0.005 0.000 2.059 337 K HA -0.252 4.048 4.320 -0.033 0.000 0.212 337 K C 2.063 178.606 176.600 -0.094 0.000 1.050 337 K CA 2.131 58.397 56.287 -0.034 0.000 0.927 337 K CB -0.173 32.302 32.500 -0.041 0.000 0.714 337 K HN 0.398 nan 8.250 nan 0.000 0.447 338 K N -0.153 120.105 120.400 -0.237 0.000 2.280 338 K HA -0.168 4.132 4.320 -0.033 0.000 0.202 338 K C 0.886 177.269 176.600 -0.361 0.000 1.047 338 K CA 1.499 57.574 56.287 -0.353 0.000 0.942 338 K CB -0.138 32.063 32.500 -0.499 0.000 0.739 338 K HN 0.195 nan 8.250 nan 0.000 0.457 339 Y N 1.152 121.484 120.300 0.053 0.000 2.468 339 Y HA 0.205 4.735 4.550 -0.033 0.000 0.268 339 Y C -0.238 175.680 175.900 0.030 0.000 1.177 339 Y CA -0.492 57.660 58.100 0.087 0.000 1.265 339 Y CB 0.004 38.578 38.460 0.191 0.000 1.103 339 Y HN 0.076 nan 8.280 nan 0.000 0.522 340 Q N 0.493 120.349 119.800 0.094 0.000 2.435 340 Q HA -0.204 4.116 4.340 -0.033 0.000 0.312 340 Q C -1.076 174.951 176.000 0.046 0.000 1.333 340 Q CA 0.513 56.346 55.803 0.051 0.000 0.883 340 Q CB -1.759 26.998 28.738 0.033 0.000 1.170 340 Q HN 0.490 nan 8.270 nan 0.000 0.443 341 L N -0.604 120.660 121.223 0.068 0.000 2.342 341 L HA 0.779 5.099 4.340 -0.033 0.000 0.271 341 L C -0.198 176.705 176.870 0.055 0.000 1.008 341 L CA -1.262 53.596 54.840 0.030 0.000 0.818 341 L CB 2.066 44.112 42.059 -0.022 0.000 1.296 341 L HN -0.137 nan 8.230 nan 0.000 0.427 342 V N 1.802 121.740 119.914 0.041 0.000 2.447 342 V HA 0.231 4.331 4.120 -0.033 0.000 0.292 342 V C -0.934 175.201 176.094 0.068 0.000 1.021 342 V CA -0.657 61.677 62.300 0.056 0.000 0.850 342 V CB 1.559 33.395 31.823 0.022 0.000 1.005 342 V HN 0.487 nan 8.190 nan 0.000 0.426 343 Y N 5.107 125.408 120.300 0.001 0.000 2.346 343 Y HA 0.493 5.023 4.550 -0.033 0.000 0.330 343 Y C 0.576 176.472 175.900 -0.006 0.000 1.178 343 Y CA -0.088 58.010 58.100 -0.004 0.000 1.331 343 Y CB 0.874 39.330 38.460 -0.007 0.000 1.253 343 Y HN 0.774 nan 8.280 nan 0.000 0.529 344 E N 4.817 124.551 120.200 -0.777 0.000 2.288 344 E HA 0.349 4.678 4.350 -0.033 0.000 0.268 344 E C -1.403 174.709 176.600 -0.814 0.000 0.885 344 E CA -1.362 54.718 56.400 -0.534 0.000 0.767 344 E CB 1.823 31.358 29.700 -0.275 0.000 1.220 344 E HN 0.625 nan 8.360 nan 0.000 0.427 345 K N 1.346 121.548 120.400 -0.331 0.000 2.286 345 K HA 0.030 4.330 4.320 -0.033 0.000 0.256 345 K C -0.598 175.910 176.600 -0.154 0.000 0.999 345 K CA -0.020 56.176 56.287 -0.152 0.000 0.908 345 K CB 0.072 32.574 32.500 0.003 0.000 0.981 345 K HN 0.521 nan 8.250 nan 0.000 0.500 346 D N -0.238 120.128 120.400 -0.057 0.000 2.800 346 D HA -0.179 4.441 4.640 -0.033 0.000 0.232 346 D C -0.608 175.666 176.300 -0.043 0.000 1.137 346 D CA 0.928 54.910 54.000 -0.028 0.000 0.718 346 D CB -1.480 39.309 40.800 -0.018 0.000 1.084 346 D HN 0.528 nan 8.370 nan 0.000 0.432 347 I N 0.995 121.525 120.570 -0.066 0.000 2.436 347 I HA -0.005 4.145 4.170 -0.033 0.000 0.289 347 I C 1.291 177.430 176.117 0.036 0.000 1.083 347 I CA 0.052 61.331 61.300 -0.035 0.000 1.372 347 I CB 0.608 38.573 38.000 -0.059 0.000 1.408 347 I HN -0.039 nan 8.210 nan 0.000 0.516 348 E N 7.873 128.102 120.200 0.049 0.000 2.344 348 E HA 0.280 4.610 4.350 -0.033 0.000 0.270 348 E C -0.774 175.891 176.600 0.108 0.000 1.021 348 E CA -0.323 56.128 56.400 0.084 0.000 0.887 348 E CB 0.824 30.579 29.700 0.092 0.000 0.997 348 E HN 0.536 nan 8.360 nan 0.000 0.429 349 I N 0.502 121.154 120.570 0.136 0.000 3.170 349 I HA 0.585 4.735 4.170 -0.033 0.000 0.312 349 I C -1.015 175.182 176.117 0.133 0.000 1.085 349 I CA -1.155 60.248 61.300 0.172 0.000 0.999 349 I CB 1.855 40.038 38.000 0.305 0.000 1.233 349 I HN 0.123 nan 8.210 nan 0.000 0.467 350 V N 1.853 121.807 119.914 0.066 0.000 2.588 350 V HA 0.314 4.414 4.120 -0.033 0.000 0.304 350 V C -1.364 174.670 176.094 -0.100 0.000 1.042 350 V CA -0.543 61.661 62.300 -0.160 0.000 0.877 350 V CB 1.607 33.046 31.823 -0.639 0.000 0.996 350 V HN 0.623 nan 8.190 nan 0.000 0.425 351 Y N 4.626 124.686 120.300 -0.400 0.000 2.367 351 Y HA 0.372 4.902 4.550 -0.034 0.000 0.342 351 Y C 0.576 176.216 175.900 -0.434 0.000 0.979 351 Y CA -1.211 56.536 58.100 -0.587 0.000 1.161 351 Y CB 1.438 39.180 38.460 -1.197 0.000 1.155 351 Y HN 0.614 nan 8.280 nan 0.000 0.503 352 L N 4.755 125.723 121.223 -0.426 0.000 2.081 352 L HA -0.250 4.070 4.340 -0.033 0.000 0.212 352 L C 1.462 178.007 176.870 -0.543 0.000 1.080 352 L CA 1.962 56.542 54.840 -0.433 0.000 0.754 352 L CB -0.468 41.391 42.059 -0.333 0.000 0.893 352 L HN 0.659 nan 8.230 nan 0.000 0.433 353 N N -0.489 117.579 118.700 -1.053 0.000 2.396 353 N HA -0.177 4.543 4.740 -0.033 0.000 0.180 353 N C 1.733 176.852 175.510 -0.651 0.000 1.028 353 N CA 1.124 53.587 53.050 -0.978 0.000 0.893 353 N CB -0.045 37.672 38.487 -1.283 0.000 0.967 353 N HN 0.602 nan 8.380 nan 0.000 0.440 354 E N -0.428 119.436 120.200 -0.560 0.000 2.046 354 E HA -0.140 4.190 4.350 -0.033 0.000 0.190 354 E C 1.272 177.926 176.600 0.091 0.000 0.982 354 E CA 0.743 57.064 56.400 -0.131 0.000 0.800 354 E CB -0.047 29.670 29.700 0.029 0.000 0.756 354 E HN 0.215 nan 8.360 nan 0.000 0.449 355 W N 0.653 121.902 121.300 -0.085 0.000 2.338 355 W HA -0.167 4.473 4.660 -0.034 0.000 0.304 355 W C 2.271 178.875 176.519 0.142 0.000 1.212 355 W CA 0.747 58.199 57.345 0.179 0.000 1.264 355 W CB -0.990 28.646 29.460 0.294 0.000 1.142 355 W HN 0.026 nan 8.180 nan 0.000 0.512 356 V N 0.734 120.694 119.914 0.077 0.000 2.332 356 V HA -0.326 3.774 4.120 -0.033 0.000 0.248 356 V C 2.139 178.162 176.094 -0.118 0.000 1.055 356 V CA 2.104 64.281 62.300 -0.206 0.000 1.038 356 V CB -0.812 30.574 31.823 -0.729 0.000 0.651 356 V HN 0.245 nan 8.190 nan 0.000 0.450 357 N N -0.569 118.062 118.700 -0.116 0.000 2.409 357 N HA -0.122 4.598 4.740 -0.033 0.000 0.179 357 N C 1.909 177.435 175.510 0.027 0.000 1.032 357 N CA 1.166 54.207 53.050 -0.015 0.000 0.898 357 N CB 0.257 38.691 38.487 -0.088 0.000 0.971 357 N HN 0.708 nan 8.380 nan 0.000 0.441 358 E N -0.389 119.773 120.200 -0.063 0.000 2.127 358 E HA 0.004 4.334 4.350 -0.033 0.000 0.191 358 E C -0.468 175.910 176.600 -0.371 0.000 0.964 358 E CA 0.260 56.480 56.400 -0.299 0.000 0.832 358 E CB 0.219 29.578 29.700 -0.568 0.000 0.790 358 E HN 0.000 nan 8.360 nan 0.000 0.465 359 F N 1.620 121.619 119.950 0.081 0.000 2.334 359 F HA 0.309 4.816 4.527 -0.033 0.000 0.365 359 F C 0.267 176.217 175.800 0.250 0.000 1.124 359 F CA -0.275 57.770 58.000 0.076 0.000 1.166 359 F CB 1.005 39.971 39.000 -0.057 0.000 1.355 359 F HN 0.014 nan 8.300 nan 0.000 0.532 360 L N 2.636 123.983 121.223 0.208 0.000 3.014 360 L HA 0.376 4.696 4.340 -0.033 0.000 0.263 360 L C 1.043 177.681 176.870 -0.388 0.000 1.207 360 L CA -0.147 54.623 54.840 -0.116 0.000 1.017 360 L CB 0.416 42.400 42.059 -0.125 0.000 1.360 360 L HN 0.564 nan 8.230 nan 0.000 0.560 361 A N 1.604 124.393 122.820 -0.052 0.000 3.091 361 A HA 0.309 4.609 4.320 -0.033 0.000 0.264 361 A C -0.481 177.160 177.584 0.095 0.000 1.673 361 A CA -0.416 51.605 52.037 -0.027 0.000 1.362 361 A CB -0.562 18.471 19.000 0.054 0.000 1.137 361 A HN 0.471 nan 8.150 nan 0.000 0.617 362 W N -0.424 120.920 121.300 0.072 0.000 3.083 362 W HA 0.561 5.200 4.660 -0.034 0.000 0.333 362 W C -0.765 175.795 176.519 0.068 0.000 1.217 362 W CA -0.996 56.387 57.345 0.064 0.000 1.170 362 W CB 0.404 29.910 29.460 0.075 0.000 1.437 362 W HN 0.380 nan 8.180 nan 0.000 0.557 363 E N 1.625 122.051 120.200 0.376 0.000 2.289 363 E HA 0.237 4.567 4.350 -0.033 0.000 0.278 363 E C -0.951 175.878 176.600 0.382 0.000 1.032 363 E CA -0.755 55.791 56.400 0.243 0.000 0.854 363 E CB 1.240 31.044 29.700 0.173 0.000 1.046 363 E HN 0.421 nan 8.360 nan 0.000 0.409 364 L N 6.003 127.355 121.223 0.216 0.000 2.385 364 L HA 0.096 4.416 4.340 -0.033 0.000 0.281 364 L C 0.499 177.484 176.870 0.192 0.000 1.106 364 L CA 0.388 55.378 54.840 0.251 0.000 0.856 364 L CB 0.438 42.526 42.059 0.048 0.000 1.186 364 L HN 0.510 nan 8.230 nan 0.000 0.453 365 K N 1.877 122.410 120.400 0.222 0.000 2.313 365 K HA 0.284 4.584 4.320 -0.033 0.000 0.197 365 K C -0.024 176.648 176.600 0.120 0.000 1.061 365 K CA 0.362 56.738 56.287 0.147 0.000 0.980 365 K CB 0.418 32.998 32.500 0.133 0.000 0.888 365 K HN 0.581 nan 8.250 nan 0.000 0.502 366 S N 2.805 118.593 115.700 0.147 0.000 2.395 366 S HA 0.353 4.803 4.470 -0.033 0.000 0.207 366 S C -2.704 171.962 174.600 0.110 0.000 1.454 366 S CA -1.183 57.074 58.200 0.095 0.000 1.211 366 S CB 1.813 65.052 63.200 0.065 0.000 1.093 366 S HN -0.051 nan 8.310 nan 0.000 0.472 367 P HA 0.180 nan 4.420 nan 0.000 0.268 367 P C -0.268 177.128 177.300 0.160 0.000 1.208 367 P CA -0.271 62.898 63.100 0.114 0.000 0.777 367 P CB 0.285 32.065 31.700 0.133 0.000 0.875 368 F N 0.422 120.472 119.950 0.167 0.000 2.668 368 F HA 0.076 4.583 4.527 -0.034 0.000 0.297 368 F C 1.332 177.255 175.800 0.205 0.000 1.124 368 F CA 0.085 58.279 58.000 0.322 0.000 1.353 368 F CB -0.794 38.389 39.000 0.305 0.000 0.992 368 F HN 0.285 nan 8.300 nan 0.000 0.524 369 D N -0.246 120.278 120.400 0.207 0.000 2.218 369 D HA -0.187 4.433 4.640 -0.033 0.000 0.204 369 D C 2.080 178.318 176.300 -0.104 0.000 0.976 369 D CA 1.091 55.144 54.000 0.088 0.000 0.853 369 D CB -0.164 40.686 40.800 0.082 0.000 0.939 369 D HN 0.169 nan 8.370 nan 0.000 0.481 370 A N -0.858 121.744 122.820 -0.363 0.000 2.209 370 A HA 0.174 4.474 4.320 -0.033 0.000 0.212 370 A C 0.082 177.252 177.584 -0.690 0.000 1.158 370 A CA 0.224 51.875 52.037 -0.643 0.000 0.742 370 A CB -0.446 17.976 19.000 -0.963 0.000 0.790 370 A HN 0.197 nan 8.150 nan 0.000 0.472 371 F N -2.053 117.885 119.950 -0.021 0.000 2.575 371 F HA 0.618 5.125 4.527 -0.034 0.000 0.330 371 F C -0.075 175.657 175.800 -0.114 0.000 1.056 371 F CA -1.324 56.642 58.000 -0.057 0.000 0.964 371 F CB 1.708 40.742 39.000 0.056 0.000 1.258 371 F HN -0.249 nan 8.300 nan 0.000 0.484 372 V N 0.803 120.710 119.914 -0.013 0.000 2.588 372 V HA 0.809 4.909 4.120 -0.033 0.000 0.304 372 V C 0.007 175.807 176.094 -0.489 0.000 1.042 372 V CA -0.772 61.410 62.300 -0.195 0.000 0.877 372 V CB 1.528 33.262 31.823 -0.147 0.000 0.996 372 V HN 0.933 nan 8.190 nan 0.000 0.425 373 G N 2.346 110.785 108.800 -0.602 0.000 2.454 373 G HA2 0.760 4.700 3.960 -0.033 0.000 0.329 373 G HA3 0.760 4.700 3.960 -0.033 0.000 0.329 373 G C -0.877 173.773 174.900 -0.416 0.000 1.177 373 G CA -0.496 44.112 45.100 -0.820 0.000 0.951 373 G HN 1.120 nan 8.290 nan 0.000 0.485 374 A N 0.875 123.526 122.820 -0.281 0.000 2.311 374 A HA 0.695 4.995 4.320 -0.033 0.000 0.306 374 A C -0.377 177.237 177.584 0.049 0.000 1.189 374 A CA -0.580 51.369 52.037 -0.147 0.000 0.791 374 A CB 1.186 20.005 19.000 -0.303 0.000 1.172 374 A HN 0.638 nan 8.150 nan 0.000 0.481 375 E N 2.654 122.911 120.200 0.095 0.000 2.151 375 E HA 0.573 4.903 4.350 -0.033 0.000 0.275 375 E C -1.683 174.798 176.600 -0.199 0.000 0.936 375 E CA -0.397 56.069 56.400 0.111 0.000 0.777 375 E CB 0.744 30.585 29.700 0.235 0.000 1.108 375 E HN 0.497 nan 8.360 nan 0.000 0.401 376 F N 2.692 122.649 119.950 0.012 0.000 2.411 376 F HA 0.373 4.880 4.527 -0.034 0.000 0.352 376 F C 0.324 175.892 175.800 -0.386 0.000 1.123 376 F CA -0.441 57.470 58.000 -0.148 0.000 1.044 376 F CB 2.064 41.091 39.000 0.045 0.000 1.135 376 F HN 0.233 nan 8.300 nan 0.000 0.461 377 S N 2.873 118.320 115.700 -0.421 0.000 2.566 377 S HA 0.397 4.847 4.470 -0.033 0.000 0.273 377 S C 0.297 174.693 174.600 -0.340 0.000 1.157 377 S CA -0.806 57.111 58.200 -0.470 0.000 0.938 377 S CB 1.197 63.925 63.200 -0.786 0.000 1.087 377 S HN 0.756 nan 8.310 nan 0.000 0.474 378 R N 2.962 123.425 120.500 -0.062 0.000 2.323 378 R HA 0.276 4.596 4.340 -0.033 0.000 0.198 378 R C 0.959 177.366 176.300 0.179 0.000 0.988 378 R CA 0.952 57.101 56.100 0.081 0.000 1.041 378 R CB -0.084 30.261 30.300 0.076 0.000 0.926 378 R HN 0.652 nan 8.270 nan 0.000 0.476 379 I N -0.139 120.505 120.570 0.123 0.000 3.744 379 I HA 0.065 4.215 4.170 -0.033 0.000 0.240 379 I C 0.214 176.451 176.117 0.201 0.000 1.096 379 I CA 0.089 61.501 61.300 0.187 0.000 1.558 379 I CB 0.337 38.469 38.000 0.220 0.000 1.531 379 I HN -0.093 nan 8.210 nan 0.000 0.459 380 K N 1.144 121.590 120.400 0.077 0.000 2.562 380 K HA 0.358 4.658 4.320 -0.033 0.000 0.267 380 K C -1.388 175.153 176.600 -0.098 0.000 0.938 380 K CA -0.784 55.517 56.287 0.024 0.000 0.840 380 K CB 1.902 34.449 32.500 0.077 0.000 1.390 380 K HN -0.086 nan 8.250 nan 0.000 0.428 381 Q N 0.935 120.630 119.800 -0.175 0.000 2.373 381 Q HA 0.121 4.441 4.340 -0.033 0.000 0.255 381 Q C -0.259 175.718 176.000 -0.039 0.000 0.980 381 Q CA 0.128 55.841 55.803 -0.150 0.000 0.882 381 Q CB 1.227 29.794 28.738 -0.285 0.000 1.249 381 Q HN 0.621 nan 8.270 nan 0.000 0.438 382 S N 2.844 118.477 115.700 -0.112 0.000 3.983 382 S HA 0.013 4.463 4.470 -0.033 0.000 0.194 382 S C 0.212 174.635 174.600 -0.296 0.000 1.464 382 S CA -0.326 57.667 58.200 -0.345 0.000 1.021 382 S CB -0.118 62.614 63.200 -0.780 0.000 1.424 382 S HN 0.416 nan 8.310 nan 0.000 0.473 383 D N 1.934 122.343 120.400 0.015 0.000 2.097 383 D HA -0.117 4.503 4.640 -0.033 0.000 0.195 383 D C 1.650 178.102 176.300 0.253 0.000 0.989 383 D CA 1.494 55.614 54.000 0.200 0.000 0.827 383 D CB -0.127 40.819 40.800 0.244 0.000 0.966 383 D HN 0.641 nan 8.370 nan 0.000 0.456 384 H N -1.247 117.847 119.070 0.039 0.000 2.299 384 H HA -0.092 4.444 4.556 -0.034 0.000 0.302 384 H C 2.006 177.385 175.328 0.086 0.000 1.078 384 H CA 0.827 56.906 56.048 0.052 0.000 1.323 384 H CB -0.144 29.638 29.762 0.033 0.000 1.381 384 H HN 0.096 nan 8.280 nan 0.000 0.498 385 F N 1.507 121.493 119.950 0.060 0.000 2.095 385 F HA -0.252 4.255 4.527 -0.034 0.000 0.298 385 F C 1.847 177.745 175.800 0.163 0.000 1.104 385 F CA 1.169 59.199 58.000 0.049 0.000 1.232 385 F CB -0.564 38.399 39.000 -0.061 0.000 0.987 385 F HN -0.033 nan 8.300 nan 0.000 0.475 386 F N 0.889 120.807 119.950 -0.052 0.000 2.171 386 F HA -0.176 4.330 4.527 -0.034 0.000 0.300 386 F C 2.359 178.117 175.800 -0.069 0.000 1.090 386 F CA 1.107 59.013 58.000 -0.157 0.000 1.293 386 F CB -1.699 37.313 39.000 0.020 0.000 1.013 386 F HN 0.058 nan 8.300 nan 0.000 0.486 387 N N 0.635 119.449 118.700 0.189 0.000 2.106 387 N HA -0.174 4.546 4.740 -0.033 0.000 0.188 387 N C 1.941 177.525 175.510 0.123 0.000 1.029 387 N CA 1.207 54.342 53.050 0.142 0.000 0.848 387 N CB -0.451 38.091 38.487 0.092 0.000 1.007 387 N HN 0.156 nan 8.380 nan 0.000 0.423 388 K N 1.814 122.228 120.400 0.025 0.000 2.074 388 K HA -0.106 4.194 4.320 -0.033 0.000 0.209 388 K C 1.763 178.281 176.600 -0.136 0.000 1.048 388 K CA 1.367 57.612 56.287 -0.069 0.000 0.926 388 K CB -0.438 31.980 32.500 -0.137 0.000 0.713 388 K HN 0.469 nan 8.250 nan 0.000 0.444 389 I N -3.426 117.052 120.570 -0.153 0.000 3.793 389 I HA 0.190 4.340 4.170 -0.033 0.000 0.315 389 I C -0.510 175.575 176.117 -0.053 0.000 1.275 389 I CA 0.166 61.372 61.300 -0.157 0.000 1.214 389 I CB -0.555 37.345 38.000 -0.167 0.000 1.018 389 I HN 0.357 nan 8.210 nan 0.000 0.439 390 H N -0.318 118.801 119.070 0.081 0.000 2.969 390 H HA -0.123 4.413 4.556 -0.034 0.000 0.269 390 H C -0.105 175.294 175.328 0.118 0.000 1.230 390 H CA 0.162 56.266 56.048 0.093 0.000 1.123 390 H CB -1.728 28.092 29.762 0.096 0.000 1.289 390 H HN 0.392 nan 8.280 nan 0.000 0.364 391 L N 2.036 123.367 121.223 0.179 0.000 2.260 391 L HA 0.244 4.564 4.340 -0.033 0.000 0.289 391 L C 0.591 177.448 176.870 -0.022 0.000 1.057 391 L CA -0.285 54.596 54.840 0.067 0.000 0.811 391 L CB 0.855 42.813 42.059 -0.168 0.000 1.184 391 L HN 0.214 nan 8.230 nan 0.000 0.429 392 K N 4.972 125.358 120.400 -0.023 0.000 2.349 392 K HA 0.598 4.898 4.320 -0.033 0.000 0.289 392 K C -0.802 175.711 176.600 -0.146 0.000 1.064 392 K CA 0.270 56.528 56.287 -0.049 0.000 0.947 392 K CB 0.546 33.026 32.500 -0.033 0.000 1.007 392 K HN 0.757 nan 8.250 nan 0.000 0.478 393 A N 6.553 129.314 122.820 -0.098 0.000 2.815 393 A HA 0.350 4.650 4.320 -0.033 0.000 0.318 393 A C -2.534 175.108 177.584 0.097 0.000 1.186 393 A CA -1.441 50.532 52.037 -0.107 0.000 0.754 393 A CB 0.316 19.159 19.000 -0.262 0.000 1.151 393 A HN 0.706 nan 8.150 nan 0.000 0.452 394 P HA 0.059 nan 4.420 nan 0.000 0.268 394 P C -0.363 177.140 177.300 0.340 0.000 1.205 394 P CA 0.390 63.577 63.100 0.145 0.000 0.771 394 P CB 0.345 32.080 31.700 0.059 0.000 0.858 395 H N 1.691 120.844 119.070 0.137 0.000 2.629 395 H HA 0.351 4.887 4.556 -0.034 0.000 0.357 395 H C 0.017 175.499 175.328 0.256 0.000 1.121 395 H CA -0.257 55.874 56.048 0.138 0.000 1.406 395 H CB 0.397 30.208 29.762 0.081 0.000 1.456 395 H HN 0.441 nan 8.280 nan 0.000 0.579 396 F N 0.047 120.026 119.950 0.048 0.000 2.654 396 F HA 0.163 4.669 4.527 -0.034 0.000 0.308 396 F C 0.046 175.907 175.800 0.103 0.000 1.108 396 F CA -1.179 56.849 58.000 0.046 0.000 0.957 396 F CB 0.648 39.631 39.000 -0.029 0.000 1.309 396 F HN 0.285 nan 8.300 nan 0.000 0.446 397 L N 1.572 122.952 121.223 0.262 0.000 2.051 397 L HA -0.121 4.199 4.340 -0.033 0.000 0.214 397 L C 1.543 178.598 176.870 0.309 0.000 1.076 397 L CA 2.243 57.259 54.840 0.294 0.000 0.758 397 L CB -0.762 41.488 42.059 0.318 0.000 0.890 397 L HN 0.823 nan 8.230 nan 0.000 0.433 398 E N -1.284 119.054 120.200 0.230 0.000 2.465 398 E HA 0.017 4.347 4.350 -0.033 0.000 0.191 398 E C 2.054 178.660 176.600 0.010 0.000 1.053 398 E CA 0.621 57.186 56.400 0.276 0.000 0.869 398 E CB -0.136 29.809 29.700 0.409 0.000 0.977 398 E HN 0.657 nan 8.360 nan 0.000 0.483 399 S N -0.166 115.085 115.700 -0.748 0.000 2.447 399 S HA -0.126 4.324 4.470 -0.033 0.000 0.233 399 S C 1.321 175.567 174.600 -0.590 0.000 1.006 399 S CA 0.598 58.086 58.200 -1.186 0.000 0.957 399 S CB -0.369 61.714 63.200 -1.863 0.000 0.773 399 S HN 0.244 nan 8.310 nan 0.000 0.507 400 F N 1.864 121.644 119.950 -0.284 0.000 2.797 400 F HA 0.374 4.881 4.527 -0.034 0.000 0.302 400 F C 1.363 177.141 175.800 -0.036 0.000 1.130 400 F CA -0.299 57.548 58.000 -0.255 0.000 1.387 400 F CB -0.159 38.443 39.000 -0.662 0.000 1.107 400 F HN 0.197 nan 8.300 nan 0.000 0.577 401 Q N 0.641 120.561 119.800 0.200 0.000 2.227 401 Q HA 0.328 4.648 4.340 -0.033 0.000 0.245 401 Q C -0.383 175.563 176.000 -0.090 0.000 0.926 401 Q CA -0.583 55.235 55.803 0.024 0.000 0.895 401 Q CB 1.252 30.022 28.738 0.053 0.000 1.230 401 Q HN -0.049 nan 8.270 nan 0.000 0.450 402 N N 0.938 119.400 118.700 -0.396 0.000 2.697 402 N HA 0.091 4.811 4.740 -0.033 0.000 0.271 402 N C -1.761 173.477 175.510 -0.453 0.000 1.149 402 N CA -0.101 52.770 53.050 -0.299 0.000 0.939 402 N CB 0.518 38.912 38.487 -0.155 0.000 1.534 402 N HN 0.528 nan 8.380 nan 0.000 0.556 403 Y N 1.628 121.915 120.300 -0.023 0.000 2.524 403 Y HA 0.379 4.909 4.550 -0.034 0.000 0.266 403 Y C 1.928 177.825 175.900 -0.005 0.000 1.180 403 Y CA 0.307 58.397 58.100 -0.016 0.000 1.244 403 Y CB 0.266 38.739 38.460 0.022 0.000 1.125 403 Y HN 0.702 nan 8.280 nan 0.000 0.524 404 A N 1.015 123.873 122.820 0.063 0.000 1.940 404 A HA -0.139 4.161 4.320 -0.033 0.000 0.219 404 A C -0.181 177.475 177.584 0.120 0.000 1.176 404 A CA 1.421 53.512 52.037 0.091 0.000 0.631 404 A CB -1.509 17.525 19.000 0.058 0.000 0.814 404 A HN 0.259 nan 8.150 nan 0.000 0.446 405 P HA -0.151 nan 4.420 nan 0.000 0.217 405 P C 1.201 178.668 177.300 0.279 0.000 1.148 405 P CA 0.839 63.974 63.100 0.059 0.000 0.828 405 P CB -0.184 31.186 31.700 -0.550 0.000 0.783 406 L N -1.711 119.634 121.223 0.204 0.000 2.362 406 L HA -0.114 4.206 4.340 -0.033 0.000 0.219 406 L C 2.207 179.198 176.870 0.202 0.000 1.134 406 L CA 0.734 55.708 54.840 0.223 0.000 0.807 406 L CB -0.853 41.332 42.059 0.209 0.000 0.927 406 L HN 0.018 nan 8.230 nan 0.000 0.447 407 L N -0.282 121.066 121.223 0.209 0.000 2.187 407 L HA -0.219 4.101 4.340 -0.033 0.000 0.213 407 L C 2.238 179.219 176.870 0.185 0.000 1.100 407 L CA 1.293 56.248 54.840 0.190 0.000 0.765 407 L CB -0.336 41.859 42.059 0.226 0.000 0.904 407 L HN 0.341 nan 8.230 nan 0.000 0.437 408 E N -0.880 119.469 120.200 0.247 0.000 2.318 408 E HA -0.096 4.234 4.350 -0.033 0.000 0.193 408 E C 1.831 178.552 176.600 0.201 0.000 0.998 408 E CA 0.989 57.552 56.400 0.272 0.000 0.859 408 E CB 0.420 30.378 29.700 0.431 0.000 0.812 408 E HN 0.495 nan 8.360 nan 0.000 0.492 409 V N -2.443 117.531 119.914 0.099 0.000 3.484 409 V HA 0.283 4.383 4.120 -0.033 0.000 0.252 409 V C 0.347 176.516 176.094 0.124 0.000 1.282 409 V CA -0.218 62.101 62.300 0.032 0.000 1.104 409 V CB 0.651 32.381 31.823 -0.154 0.000 0.868 409 V HN 0.023 nan 8.190 nan 0.000 0.457 410 N N 0.846 119.618 118.700 0.121 0.000 2.751 410 N HA 0.168 4.888 4.740 -0.033 0.000 0.234 410 N C 0.509 176.082 175.510 0.104 0.000 1.403 410 N CA 0.194 53.313 53.050 0.115 0.000 0.747 410 N CB 1.246 39.816 38.487 0.138 0.000 1.326 410 N HN 0.450 nan 8.380 nan 0.000 0.532 411 E N 1.764 122.016 120.200 0.087 0.000 2.058 411 E HA -0.191 4.139 4.350 -0.033 0.000 0.194 411 E C 1.447 178.093 176.600 0.077 0.000 0.997 411 E CA 1.616 58.067 56.400 0.085 0.000 0.801 411 E CB 0.170 29.910 29.700 0.067 0.000 0.746 411 E HN 0.580 nan 8.360 nan 0.000 0.450 412 A N 0.438 123.297 122.820 0.065 0.000 1.940 412 A HA -0.221 4.079 4.320 -0.033 0.000 0.219 412 A C 2.324 179.945 177.584 0.062 0.000 1.176 412 A CA 2.070 54.142 52.037 0.059 0.000 0.631 412 A CB -0.813 18.218 19.000 0.052 0.000 0.814 412 A HN 0.354 nan 8.150 nan 0.000 0.446 413 S N -0.916 114.824 115.700 0.068 0.000 2.371 413 S HA 0.040 4.490 4.470 -0.033 0.000 0.224 413 S C 2.055 176.681 174.600 0.043 0.000 1.029 413 S CA 1.493 59.724 58.200 0.051 0.000 0.978 413 S CB -0.681 62.563 63.200 0.073 0.000 0.833 413 S HN 0.688 nan 8.310 nan 0.000 0.466 414 G N 1.887 110.740 108.800 0.088 0.000 2.446 414 G HA2 -0.143 3.797 3.960 -0.033 0.000 0.217 414 G HA3 -0.143 3.797 3.960 -0.033 0.000 0.217 414 G C 1.421 176.376 174.900 0.093 0.000 1.168 414 G CA 1.003 46.174 45.100 0.119 0.000 0.771 414 G HN 0.506 nan 8.290 nan 0.000 0.551 415 L N -0.159 121.109 121.223 0.074 0.000 1.989 415 L HA -0.059 4.261 4.340 -0.033 0.000 0.211 415 L C 2.985 179.874 176.870 0.032 0.000 1.071 415 L CA 0.813 55.685 54.840 0.053 0.000 0.749 415 L CB -0.470 41.620 42.059 0.052 0.000 0.890 415 L HN 0.188 nan 8.230 nan 0.000 0.431 416 L N -0.900 120.350 121.223 0.045 0.000 2.046 416 L HA -0.252 4.068 4.340 -0.033 0.000 0.208 416 L C 2.722 179.575 176.870 -0.029 0.000 1.077 416 L CA 1.440 56.313 54.840 0.054 0.000 0.747 416 L CB -0.493 41.624 42.059 0.097 0.000 0.896 416 L HN 0.377 nan 8.230 nan 0.000 0.432 417 Q N -1.270 118.498 119.800 -0.054 0.000 2.137 417 Q HA -0.141 4.179 4.340 -0.033 0.000 0.198 417 Q C 2.484 178.535 176.000 0.086 0.000 0.960 417 Q CA 1.432 57.164 55.803 -0.119 0.000 0.847 417 Q CB -0.139 28.250 28.738 -0.581 0.000 0.915 417 Q HN 0.568 nan 8.270 nan 0.000 0.448 418 C N 0.592 119.970 119.300 0.130 0.000 2.429 418 C HA -0.106 4.334 4.460 -0.033 0.000 0.277 418 C C 2.881 177.927 174.990 0.094 0.000 1.262 418 C CA 0.843 59.982 59.018 0.202 0.000 1.733 418 C CB -1.092 26.754 27.740 0.176 0.000 2.010 418 C HN 0.610 nan 8.230 nan 0.000 0.483 419 A N 0.031 122.798 122.820 -0.089 0.000 1.902 419 A HA -0.256 4.044 4.320 -0.033 0.000 0.217 419 A C 1.876 179.224 177.584 -0.394 0.000 1.181 419 A CA 2.331 54.172 52.037 -0.327 0.000 0.623 419 A CB -1.018 17.655 19.000 -0.545 0.000 0.818 419 A HN 0.765 nan 8.150 nan 0.000 0.443 420 H N 0.216 119.031 119.070 -0.424 0.000 2.290 420 H HA -0.093 4.443 4.556 -0.033 0.000 0.298 420 H C 1.744 177.106 175.328 0.056 0.000 1.087 420 H CA 2.164 58.139 56.048 -0.121 0.000 1.291 420 H CB -0.389 29.374 29.762 0.002 0.000 1.369 420 H HN 0.359 nan 8.280 nan 0.000 0.492 421 L N -0.168 121.058 121.223 0.004 0.000 2.012 421 L HA -0.221 4.099 4.340 -0.033 0.000 0.210 421 L C 2.861 179.684 176.870 -0.077 0.000 1.073 421 L CA 1.866 56.763 54.840 0.095 0.000 0.748 421 L CB -0.557 41.646 42.059 0.239 0.000 0.891 421 L HN 0.295 nan 8.230 nan 0.000 0.431 422 R N -0.402 119.830 120.500 -0.446 0.000 2.096 422 R HA -0.230 4.090 4.340 -0.033 0.000 0.240 422 R C 2.322 178.278 176.300 -0.573 0.000 1.139 422 R CA 1.987 57.507 56.100 -0.966 0.000 0.952 422 R CB -0.416 29.128 30.300 -1.259 0.000 0.854 422 R HN 0.272 nan 8.270 nan 0.000 0.436 423 Y N 0.250 120.389 120.300 -0.268 0.000 2.373 423 Y HA -0.065 4.465 4.550 -0.033 0.000 0.293 423 Y C 2.052 177.877 175.900 -0.126 0.000 1.129 423 Y CA 0.795 58.809 58.100 -0.144 0.000 1.226 423 Y CB 0.021 38.474 38.460 -0.012 0.000 1.000 423 Y HN 0.050 nan 8.280 nan 0.000 0.549 424 L N -0.829 120.375 121.223 -0.032 0.000 2.012 424 L HA -0.219 4.101 4.340 -0.033 0.000 0.210 424 L C 2.694 179.446 176.870 -0.197 0.000 1.073 424 L CA 1.518 56.309 54.840 -0.081 0.000 0.748 424 L CB -1.066 40.966 42.059 -0.046 0.000 0.891 424 L HN 0.329 nan 8.230 nan 0.000 0.431 425 G N 0.166 108.884 108.800 -0.138 0.000 2.446 425 G HA2 -0.248 3.692 3.960 -0.033 0.000 0.217 425 G HA3 -0.248 3.692 3.960 -0.033 0.000 0.217 425 G C 1.564 176.318 174.900 -0.243 0.000 1.168 425 G CA 0.901 45.842 45.100 -0.265 0.000 0.771 425 G HN 0.311 nan 8.290 nan 0.000 0.551 426 I N 0.979 121.438 120.570 -0.186 0.000 2.286 426 I HA -0.123 4.027 4.170 -0.033 0.000 0.248 426 I C 1.923 177.986 176.117 -0.089 0.000 1.115 426 I CA 1.129 62.345 61.300 -0.139 0.000 1.392 426 I CB -0.121 37.796 38.000 -0.138 0.000 1.065 426 I HN 0.025 nan 8.210 nan 0.000 0.418 427 D N 0.519 120.877 120.400 -0.069 0.000 2.312 427 D HA -0.031 4.589 4.640 -0.033 0.000 0.211 427 D C 2.138 178.383 176.300 -0.091 0.000 0.964 427 D CA 0.776 54.749 54.000 -0.044 0.000 0.877 427 D CB -0.043 40.755 40.800 -0.003 0.000 0.924 427 D HN 0.319 nan 8.370 nan 0.000 0.515 428 L N -0.407 120.713 121.223 -0.172 0.000 2.551 428 L HA 0.043 4.363 4.340 -0.033 0.000 0.228 428 L C 1.441 178.228 176.870 -0.138 0.000 1.153 428 L CA 0.635 55.360 54.840 -0.192 0.000 0.851 428 L CB -0.216 41.638 42.059 -0.341 0.000 0.959 428 L HN 0.139 nan 8.230 nan 0.000 0.451 429 G N -0.241 108.491 108.800 -0.113 0.000 2.132 429 G HA2 -0.224 3.716 3.960 -0.033 0.000 0.228 429 G HA3 -0.224 3.716 3.960 -0.033 0.000 0.228 429 G C 0.309 175.147 174.900 -0.103 0.000 1.000 429 G CA -0.089 44.960 45.100 -0.084 0.000 0.693 429 G HN 0.490 nan 8.290 nan 0.000 0.515 430 A N -0.042 122.691 122.820 -0.145 0.000 2.477 430 A HA 0.545 4.845 4.320 -0.033 0.000 0.246 430 A C 1.202 178.716 177.584 -0.117 0.000 1.078 430 A CA 0.660 52.583 52.037 -0.190 0.000 0.770 430 A CB 0.342 19.200 19.000 -0.238 0.000 1.011 430 A HN 0.258 nan 8.150 nan 0.000 0.494 431 D N 0.519 120.843 120.400 -0.127 0.000 2.277 431 D HA 0.124 4.744 4.640 -0.033 0.000 0.208 431 D C -0.065 176.348 176.300 0.188 0.000 0.962 431 D CA 1.486 55.510 54.000 0.041 0.000 0.865 431 D CB -0.006 40.861 40.800 0.111 0.000 0.939 431 D HN 0.604 nan 8.370 nan 0.000 0.510 432 F N -1.101 118.861 119.950 0.020 0.000 2.693 432 F HA 0.469 4.976 4.527 -0.033 0.000 0.309 432 F C -1.581 174.263 175.800 0.073 0.000 1.129 432 F CA -1.410 56.639 58.000 0.082 0.000 0.948 432 F CB 0.796 39.903 39.000 0.180 0.000 1.315 432 F HN -0.412 nan 8.300 nan 0.000 0.447 433 L N 2.294 123.714 121.223 0.328 0.000 2.344 433 L HA 0.660 4.980 4.340 -0.033 0.000 0.272 433 L C -0.925 176.240 176.870 0.492 0.000 1.035 433 L CA -1.081 53.955 54.840 0.327 0.000 0.807 433 L CB 1.851 44.108 42.059 0.329 0.000 1.237 433 L HN 0.560 nan 8.230 nan 0.000 0.442 434 I N 1.688 122.549 120.570 0.485 0.000 2.382 434 I HA 0.463 4.613 4.170 -0.033 0.000 0.286 434 I C -0.005 176.408 176.117 0.493 0.000 1.002 434 I CA -0.025 61.571 61.300 0.493 0.000 1.135 434 I CB 1.803 40.129 38.000 0.544 0.000 1.288 434 I HN 0.562 nan 8.210 nan 0.000 0.448 435 A N 5.047 128.087 122.820 0.366 0.000 2.271 435 A HA 0.455 4.755 4.320 -0.033 0.000 0.317 435 A C 0.473 178.321 177.584 0.439 0.000 1.245 435 A CA -0.337 51.886 52.037 0.310 0.000 0.857 435 A CB 0.028 19.108 19.000 0.134 0.000 1.175 435 A HN 0.892 nan 8.150 nan 0.000 0.512 436 H N 1.401 120.609 119.070 0.230 0.000 2.512 436 H HA 0.051 4.587 4.556 -0.033 0.000 0.279 436 H C 0.758 176.240 175.328 0.257 0.000 0.999 436 H CA 0.882 57.074 56.048 0.240 0.000 1.283 436 H CB 0.614 30.500 29.762 0.206 0.000 1.421 436 H HN 0.563 nan 8.280 nan 0.000 0.554 437 S N 0.976 116.874 115.700 0.330 0.000 2.429 437 S HA 0.081 4.530 4.470 -0.033 0.000 0.302 437 S C 1.034 175.783 174.600 0.249 0.000 1.115 437 S CA -0.648 57.690 58.200 0.231 0.000 1.095 437 S CB 1.273 64.544 63.200 0.118 0.000 0.987 437 S HN 0.253 nan 8.310 nan 0.000 0.474 438 L N 6.754 128.105 121.223 0.213 0.000 2.042 438 L HA 0.145 4.465 4.340 -0.033 0.000 0.210 438 L C 2.244 179.240 176.870 0.209 0.000 1.076 438 L CA 2.686 57.637 54.840 0.185 0.000 0.749 438 L CB -1.202 40.773 42.059 -0.139 0.000 0.893 438 L HN 0.858 nan 8.230 nan 0.000 0.432 439 G N -0.386 108.499 108.800 0.142 0.000 2.440 439 G HA2 -0.312 3.628 3.960 -0.033 0.000 0.218 439 G HA3 -0.312 3.628 3.960 -0.033 0.000 0.218 439 G C 1.574 176.538 174.900 0.106 0.000 1.154 439 G CA 1.095 46.282 45.100 0.145 0.000 0.767 439 G HN 0.410 nan 8.290 nan 0.000 0.552 440 L N -0.413 120.794 121.223 -0.027 0.000 2.109 440 L HA 0.190 4.510 4.340 -0.033 0.000 0.207 440 L C 2.445 179.031 176.870 -0.473 0.000 1.086 440 L CA 1.385 56.021 54.840 -0.341 0.000 0.760 440 L CB -0.683 41.073 42.059 -0.507 0.000 0.910 440 L HN 0.256 nan 8.230 nan 0.000 0.437 441 F N -0.911 118.863 119.950 -0.293 0.000 2.065 441 F HA -0.355 4.152 4.527 -0.033 0.000 0.298 441 F C 2.458 178.238 175.800 -0.034 0.000 1.112 441 F CA 2.203 60.094 58.000 -0.183 0.000 1.212 441 F CB -0.730 38.215 39.000 -0.091 0.000 0.975 441 F HN 0.261 nan 8.300 nan 0.000 0.476 442 Y N 0.907 121.228 120.300 0.034 0.000 2.165 442 Y HA -0.221 4.309 4.550 -0.034 0.000 0.286 442 Y C 2.369 178.211 175.900 -0.097 0.000 1.155 442 Y CA 1.755 59.836 58.100 -0.031 0.000 1.164 442 Y CB -1.047 37.466 38.460 0.089 0.000 0.978 442 Y HN 0.141 nan 8.280 nan 0.000 0.513 443 A N -0.103 122.695 122.820 -0.037 0.000 1.902 443 A HA -0.169 4.130 4.320 -0.033 0.000 0.217 443 A C 2.018 179.592 177.584 -0.017 0.000 1.181 443 A CA 1.718 53.715 52.037 -0.065 0.000 0.623 443 A CB -1.319 17.695 19.000 0.024 0.000 0.818 443 A HN 0.504 nan 8.150 nan 0.000 0.443 444 F N 0.047 119.846 119.950 -0.252 0.000 2.234 444 F HA -0.035 4.472 4.527 -0.034 0.000 0.299 444 F C 2.407 178.052 175.800 -0.259 0.000 1.087 444 F CA 0.993 58.835 58.000 -0.263 0.000 1.340 444 F CB -0.347 38.491 39.000 -0.270 0.000 1.031 444 F HN 0.287 nan 8.300 nan 0.000 0.500 445 E N -0.493 119.547 120.200 -0.268 0.000 2.225 445 E HA 0.051 4.380 4.350 -0.033 0.000 0.202 445 E C 1.896 178.179 176.600 -0.528 0.000 0.987 445 E CA 0.030 56.198 56.400 -0.387 0.000 1.010 445 E CB -0.659 28.594 29.700 -0.745 0.000 1.464 445 E HN 0.189 nan 8.360 nan 0.000 0.508 446 N N 1.197 119.567 118.700 -0.549 0.000 2.192 446 N HA -0.124 4.596 4.740 -0.033 0.000 0.188 446 N C 1.655 176.776 175.510 -0.649 0.000 1.013 446 N CA 0.919 53.628 53.050 -0.568 0.000 0.863 446 N CB 0.124 38.279 38.487 -0.555 0.000 0.990 446 N HN 0.111 nan 8.380 nan 0.000 0.430 447 L N 0.045 120.884 121.223 -0.641 0.000 2.667 447 L HA 0.148 4.468 4.340 -0.033 0.000 0.232 447 L C 2.049 178.732 176.870 -0.313 0.000 1.138 447 L CA -0.151 54.428 54.840 -0.434 0.000 0.921 447 L CB 0.255 42.097 42.059 -0.362 0.000 1.180 447 L HN 0.016 nan 8.230 nan 0.000 0.487 448 S N 0.894 116.359 115.700 -0.392 0.000 2.356 448 S HA -0.198 4.252 4.470 -0.033 0.000 0.223 448 S C 1.892 176.383 174.600 -0.182 0.000 1.032 448 S CA 1.604 59.667 58.200 -0.228 0.000 1.005 448 S CB 0.000 63.101 63.200 -0.164 0.000 0.867 448 S HN 0.404 nan 8.310 nan 0.000 0.449 449 L N 1.720 122.724 121.223 -0.365 0.000 1.994 449 L HA -0.051 4.269 4.340 -0.033 0.000 0.208 449 L C 2.142 178.968 176.870 -0.074 0.000 1.071 449 L CA 2.026 56.767 54.840 -0.164 0.000 0.745 449 L CB -0.746 41.197 42.059 -0.193 0.000 0.892 449 L HN 0.184 nan 8.230 nan 0.000 0.431 450 K N -0.308 120.027 120.400 -0.109 0.000 2.103 450 K HA -0.142 4.157 4.320 -0.033 0.000 0.207 450 K C 2.077 178.674 176.600 -0.005 0.000 1.048 450 K CA 1.424 57.683 56.287 -0.048 0.000 0.930 450 K CB -0.488 31.976 32.500 -0.059 0.000 0.716 450 K HN 0.526 nan 8.250 nan 0.000 0.444 451 A N 1.332 124.146 122.820 -0.009 0.000 1.898 451 A HA -0.177 4.123 4.320 -0.033 0.000 0.216 451 A C 2.241 179.903 177.584 0.130 0.000 1.181 451 A CA 1.953 54.021 52.037 0.053 0.000 0.620 451 A CB -0.732 18.283 19.000 0.024 0.000 0.819 451 A HN 0.391 nan 8.150 nan 0.000 0.442 452 S N 0.189 115.964 115.700 0.125 0.000 2.382 452 S HA -0.191 4.259 4.470 -0.033 0.000 0.228 452 S C 1.749 176.416 174.600 0.112 0.000 1.027 452 S CA 1.573 59.873 58.200 0.168 0.000 0.991 452 S CB -0.440 62.856 63.200 0.160 0.000 0.823 452 S HN 0.588 nan 8.310 nan 0.000 0.469 453 K N 0.147 120.592 120.400 0.074 0.000 2.362 453 K HA 0.214 4.514 4.320 -0.033 0.000 0.200 453 K C 1.614 178.243 176.600 0.047 0.000 1.046 453 K CA 1.202 57.519 56.287 0.050 0.000 0.952 453 K CB -0.133 32.388 32.500 0.034 0.000 0.753 453 K HN 0.461 nan 8.250 nan 0.000 0.466 454 I N -1.365 119.249 120.570 0.073 0.000 4.471 454 I HA 0.005 4.155 4.170 -0.033 0.000 0.326 454 I C -0.417 175.762 176.117 0.104 0.000 1.300 454 I CA -0.440 60.902 61.300 0.070 0.000 1.237 454 I CB 0.765 38.804 38.000 0.065 0.000 1.195 454 I HN -0.038 nan 8.210 nan 0.000 0.427 455 Y N 2.944 123.253 120.300 0.014 0.000 2.383 455 Y HA 0.282 4.812 4.550 -0.034 0.000 0.344 455 Y C 0.199 176.082 175.900 -0.028 0.000 0.986 455 Y CA -0.575 57.529 58.100 0.006 0.000 1.175 455 Y CB 0.507 38.996 38.460 0.049 0.000 1.152 455 Y HN -0.123 nan 8.280 nan 0.000 0.511 456 K N 7.190 127.310 120.400 -0.467 0.000 2.480 456 K HA 0.193 4.493 4.320 -0.033 0.000 0.241 456 K C -0.436 175.925 176.600 -0.398 0.000 1.261 456 K CA -0.080 56.010 56.287 -0.328 0.000 1.193 456 K CB 0.059 32.408 32.500 -0.251 0.000 1.598 456 K HN 0.540 nan 8.250 nan 0.000 0.278 457 R N 0.945 121.257 120.500 -0.313 0.000 2.626 457 R HA 0.119 4.439 4.340 -0.033 0.000 0.274 457 R C -1.289 174.936 176.300 -0.125 0.000 1.031 457 R CA -0.726 55.197 56.100 -0.296 0.000 0.898 457 R CB 1.190 31.163 30.300 -0.544 0.000 1.222 457 R HN 0.142 nan 8.270 nan 0.000 0.455 458 D N 1.881 122.234 120.400 -0.079 0.000 2.515 458 D HA -0.053 4.567 4.640 -0.033 0.000 0.232 458 D C -0.324 176.043 176.300 0.113 0.000 1.157 458 D CA 0.792 54.801 54.000 0.016 0.000 0.871 458 D CB 0.534 41.343 40.800 0.015 0.000 1.200 458 D HN 0.351 nan 8.370 nan 0.000 0.466 459 N N 2.259 121.042 118.700 0.139 0.000 2.483 459 N HA 0.015 4.735 4.740 -0.033 0.000 0.264 459 N C -0.339 175.278 175.510 0.178 0.000 1.197 459 N CA 0.427 53.595 53.050 0.196 0.000 0.927 459 N CB 0.806 39.393 38.487 0.166 0.000 1.065 459 N HN 0.395 nan 8.380 nan 0.000 0.461 460 D N 0.875 121.384 120.400 0.182 0.000 2.649 460 D HA 0.137 4.757 4.640 -0.033 0.000 0.249 460 D C -0.490 175.776 176.300 -0.057 0.000 1.112 460 D CA -0.543 53.502 54.000 0.075 0.000 0.850 460 D CB 0.926 41.784 40.800 0.097 0.000 1.399 460 D HN 0.463 nan 8.370 nan 0.000 0.503 461 N N 1.172 119.850 118.700 -0.037 0.000 2.376 461 N HA 0.051 4.771 4.740 -0.033 0.000 0.249 461 N C -0.403 175.009 175.510 -0.163 0.000 1.140 461 N CA -0.400 52.617 53.050 -0.055 0.000 0.870 461 N CB 0.268 38.833 38.487 0.130 0.000 1.124 461 N HN 0.059 nan 8.380 nan 0.000 0.505 462 T N 3.437 117.841 114.554 -0.250 0.000 2.871 462 T HA 0.078 4.408 4.350 -0.033 0.000 0.296 462 T C -2.220 172.399 174.700 -0.136 0.000 0.998 462 T CA -0.429 61.588 62.100 -0.137 0.000 1.162 462 T CB 0.626 69.396 68.868 -0.164 0.000 0.947 462 T HN 0.320 nan 8.240 nan 0.000 0.536 463 P HA 0.320 nan 4.420 nan 0.000 0.276 463 P C -0.740 176.717 177.300 0.261 0.000 1.252 463 P CA -0.573 62.652 63.100 0.207 0.000 0.802 463 P CB 0.709 32.533 31.700 0.206 0.000 1.035 464 T N 1.312 116.059 114.554 0.321 0.000 2.807 464 T HA 0.610 4.939 4.350 -0.033 0.000 0.279 464 T C -0.098 174.840 174.700 0.397 0.000 0.993 464 T CA -0.412 61.900 62.100 0.353 0.000 0.970 464 T CB 0.562 69.602 68.868 0.288 0.000 0.950 464 T HN 0.193 nan 8.240 nan 0.000 0.441 465 L N 2.237 123.634 121.223 0.290 0.000 2.341 465 L HA 0.669 4.989 4.340 -0.033 0.000 0.267 465 L C -0.856 176.025 176.870 0.018 0.000 1.009 465 L CA -1.150 53.787 54.840 0.161 0.000 0.819 465 L CB 1.543 43.652 42.059 0.082 0.000 1.323 465 L HN 0.516 nan 8.230 nan 0.000 0.425 466 F N 0.716 120.756 119.950 0.150 0.000 2.377 466 F HA 0.306 4.812 4.527 -0.033 0.000 0.328 466 F C 1.281 177.080 175.800 -0.001 0.000 1.094 466 F CA -0.456 57.562 58.000 0.030 0.000 1.093 466 F CB 0.700 39.634 39.000 -0.110 0.000 1.214 466 F HN 0.341 nan 8.300 nan 0.000 0.518 467 L N 2.723 124.017 121.223 0.118 0.000 2.013 467 L HA -0.184 4.136 4.340 -0.033 0.000 0.212 467 L C -0.469 176.254 176.870 -0.246 0.000 1.073 467 L CA 1.449 56.236 54.840 -0.088 0.000 0.753 467 L CB -1.510 40.342 42.059 -0.344 0.000 0.890 467 L HN 0.488 nan 8.230 nan 0.000 0.432 468 P HA -0.208 nan 4.420 nan 0.000 0.216 468 P C 1.361 178.588 177.300 -0.122 0.000 1.150 468 P CA 1.466 64.316 63.100 -0.417 0.000 0.837 468 P CB -0.003 31.487 31.700 -0.351 0.000 0.786 469 Q N -0.419 119.382 119.800 0.003 0.000 2.050 469 Q HA -0.120 4.200 4.340 -0.033 0.000 0.202 469 Q C 2.432 178.480 176.000 0.080 0.000 0.980 469 Q CA 1.289 57.126 55.803 0.057 0.000 0.840 469 Q CB -0.595 28.202 28.738 0.098 0.000 0.898 469 Q HN 0.276 nan 8.270 nan 0.000 0.424 470 I N 0.573 121.203 120.570 0.100 0.000 2.179 470 I HA -0.293 3.857 4.170 -0.033 0.000 0.242 470 I C 2.442 178.731 176.117 0.288 0.000 1.088 470 I CA 1.030 62.420 61.300 0.149 0.000 1.357 470 I CB -0.454 37.663 38.000 0.195 0.000 1.051 470 I HN 0.166 nan 8.210 nan 0.000 0.409 471 A N 1.009 123.989 122.820 0.268 0.000 1.877 471 A HA -0.072 4.228 4.320 -0.033 0.000 0.216 471 A C 1.553 179.165 177.584 0.047 0.000 1.186 471 A CA 0.976 53.155 52.037 0.236 0.000 0.620 471 A CB -0.875 18.063 19.000 -0.103 0.000 0.822 471 A HN 0.245 nan 8.150 nan 0.000 0.443 477 E N 1.525 121.752 120.200 0.045 0.000 2.351 477 E HA 0.408 4.738 4.350 -0.033 0.000 0.266 477 E C 1.088 177.702 176.600 0.023 0.000 1.031 477 E CA 0.085 56.501 56.400 0.026 0.000 0.911 477 E CB 0.676 30.388 29.700 0.020 0.000 0.986 477 E HN 0.067 nan 8.360 nan 0.000 0.446 478 K N 3.097 123.503 120.400 0.010 0.000 2.380 478 K HA 0.085 4.385 4.320 -0.033 0.000 0.198 478 K C 0.070 176.659 176.600 -0.018 0.000 1.070 478 K CA -0.143 56.143 56.287 -0.002 0.000 1.040 478 K CB 0.240 32.742 32.500 0.003 0.000 0.903 478 K HN 0.361 nan 8.250 nan 0.000 0.549 479 N N 2.646 121.337 118.700 -0.015 0.000 2.415 479 N HA 0.030 4.750 4.740 -0.033 0.000 0.250 479 N C 0.603 176.093 175.510 -0.034 0.000 1.127 479 N CA 0.295 53.332 53.050 -0.022 0.000 0.945 479 N CB 0.742 39.221 38.487 -0.014 0.000 1.196 479 N HN 0.002 nan 8.380 nan 0.000 0.499 480 K N 2.172 122.541 120.400 -0.052 0.000 2.103 480 K HA -0.219 4.081 4.320 -0.033 0.000 0.207 480 K C 1.533 178.099 176.600 -0.055 0.000 1.048 480 K CA 1.304 57.545 56.287 -0.075 0.000 0.930 480 K CB 0.158 32.600 32.500 -0.097 0.000 0.716 480 K HN 0.622 nan 8.250 nan 0.000 0.444 481 Q N 0.761 120.540 119.800 -0.035 0.000 2.119 481 Q HA -0.179 4.141 4.340 -0.033 0.000 0.201 481 Q C 1.148 177.142 176.000 -0.010 0.000 0.972 481 Q CA 1.580 57.373 55.803 -0.018 0.000 0.847 481 Q CB 0.167 28.898 28.738 -0.011 0.000 0.903 481 Q HN 0.236 nan 8.270 nan 0.000 0.433 482 D N 0.396 120.788 120.400 -0.012 0.000 2.178 482 D HA -0.124 4.495 4.640 -0.033 0.000 0.201 482 D C 1.641 177.939 176.300 -0.003 0.000 0.980 482 D CA 0.875 54.872 54.000 -0.006 0.000 0.842 482 D CB 0.001 40.797 40.800 -0.007 0.000 0.948 482 D HN 0.322 nan 8.370 nan 0.000 0.472 483 L N -0.716 120.500 121.223 -0.011 0.000 2.554 483 L HA 0.151 4.471 4.340 -0.033 0.000 0.226 483 L C 1.710 178.584 176.870 0.006 0.000 1.137 483 L CA 0.521 55.357 54.840 -0.007 0.000 0.863 483 L CB -0.078 41.963 42.059 -0.031 0.000 0.985 483 L HN 0.128 nan 8.230 nan 0.000 0.451 484 G N -0.153 108.653 108.800 0.010 0.000 2.179 484 G HA2 -0.305 3.635 3.960 -0.033 0.000 0.260 484 G HA3 -0.305 3.635 3.960 -0.033 0.000 0.260 484 G C 0.883 175.817 174.900 0.057 0.000 0.977 484 G CA 0.407 45.542 45.100 0.058 0.000 0.641 484 G HN 0.304 nan 8.290 nan 0.000 0.533 485 L N 1.362 122.529 121.223 -0.094 0.000 2.275 485 L HA 0.011 4.331 4.340 -0.033 0.000 0.215 485 L C 2.703 179.511 176.870 -0.103 0.000 1.119 485 L CA 1.563 56.226 54.840 -0.296 0.000 0.790 485 L CB -0.392 41.467 42.059 -0.333 0.000 0.919 485 L HN 0.529 nan 8.230 nan 0.000 0.443 486 D N -0.826 119.560 120.400 -0.023 0.000 2.309 486 D HA -0.181 4.439 4.640 -0.033 0.000 0.212 486 D C 1.642 177.986 176.300 0.074 0.000 0.968 486 D CA 1.610 55.615 54.000 0.008 0.000 0.882 486 D CB -0.320 40.481 40.800 0.002 0.000 0.918 486 D HN 0.390 nan 8.370 nan 0.000 0.503 487 T N -3.237 111.411 114.554 0.158 0.000 3.086 487 T HA 0.049 4.378 4.350 -0.033 0.000 0.250 487 T C 0.447 175.339 174.700 0.320 0.000 1.074 487 T CA -0.486 61.738 62.100 0.207 0.000 0.988 487 T CB -0.370 68.611 68.868 0.190 0.000 0.988 487 T HN -0.023 nan 8.240 nan 0.000 0.530 488 H N 0.253 119.412 119.070 0.147 0.000 2.690 488 H HA 0.281 4.816 4.556 -0.033 0.000 0.365 488 H C 0.714 176.083 175.328 0.070 0.000 1.142 488 H CA -0.982 55.174 56.048 0.179 0.000 1.417 488 H CB 0.405 30.276 29.762 0.181 0.000 1.446 488 H HN 0.127 nan 8.280 nan 0.000 0.599 489 Y N 1.359 121.637 120.300 -0.037 0.000 2.184 489 Y HA -0.109 4.421 4.550 -0.033 0.000 0.290 489 Y C 0.573 176.331 175.900 -0.237 0.000 1.129 489 Y CA 1.225 59.200 58.100 -0.209 0.000 1.144 489 Y CB 0.240 38.456 38.460 -0.408 0.000 0.995 489 Y HN 0.583 nan 8.280 nan 0.000 0.513 490 H N 2.576 121.689 119.070 0.072 0.000 2.705 490 H HA 0.197 4.733 4.556 -0.033 0.000 0.291 490 H C -0.206 175.127 175.328 0.009 0.000 1.085 490 H CA -0.486 55.562 56.048 -0.001 0.000 1.357 490 H CB 0.534 30.336 29.762 0.066 0.000 1.419 490 H HN 0.070 nan 8.280 nan 0.000 0.462 491 K N 2.561 122.978 120.400 0.028 0.000 2.326 491 K HA 0.145 4.445 4.320 -0.033 0.000 0.275 491 K C 0.167 176.721 176.600 -0.078 0.000 1.018 491 K CA -0.594 55.671 56.287 -0.037 0.000 0.962 491 K CB 1.360 33.817 32.500 -0.072 0.000 0.953 491 K HN 0.245 nan 8.250 nan 0.000 0.475 492 V N 3.032 122.826 119.914 -0.199 0.000 2.432 492 V HA 0.039 4.139 4.120 -0.033 0.000 0.271 492 V C 1.488 177.336 176.094 -0.409 0.000 1.046 492 V CA 0.037 62.083 62.300 -0.423 0.000 0.945 492 V CB 0.782 32.231 31.823 -0.624 0.000 0.992 492 V HN 0.965 nan 8.190 nan 0.000 0.471 493 T N 0.422 114.751 114.554 -0.375 0.000 2.990 493 T HA 0.024 4.354 4.350 -0.033 0.000 0.250 493 T C 1.157 175.784 174.700 -0.123 0.000 1.041 493 T CA 0.314 62.308 62.100 -0.178 0.000 1.010 493 T CB -0.228 68.625 68.868 -0.025 0.000 1.003 493 T HN 0.535 nan 8.240 nan 0.000 0.499 494 F N 2.589 122.534 119.950 -0.008 0.000 2.771 494 F HA 0.488 4.995 4.527 -0.033 0.000 0.299 494 F C 0.445 176.234 175.800 -0.019 0.000 1.177 494 F CA -1.525 56.487 58.000 0.020 0.000 1.450 494 F CB -0.977 38.045 39.000 0.036 0.000 1.114 494 F HN 0.283 nan 8.300 nan 0.000 0.587 495 I N 0.000 120.462 120.570 -0.181 0.000 2.984 495 I HA 0.000 4.150 4.170 -0.033 0.000 0.288 495 I CA 0.000 61.245 61.300 -0.092 0.000 1.566 495 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 495 I HN 0.000 nan 8.210 nan 0.000 0.494