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 1ga2_1_A DATA FIRST_RESID 4 DATA SEQUENCE YNYGEALQKS IMFYEFQRSG DLPADKRDNW RDDSGMKDGS DVGVDLTGGW DATA SEQUENCE YDAGDHVKFN LPMSYTSAML AWSLYEDKDA YDKSGQTKYI MDGIKWANDY DATA SEQUENCE FIKCNPTPGV YYYQVGDGGK DHSWWGPAEV MQMERPSFKV DASKPGSAVC DATA SEQUENCE ASTAASLASA AVVFKSSDPT YAEKCISHAK NLFDMADKAK SDAGYTAASG DATA SEQUENCE YYSSSSFYDD LSWAAVWLYL ATNDSTYLDK AESYVPNWGK EQQTDIIAYK DATA SEQUENCE WGQCWDDVHY GAELLLAKLT NKQLYKDSIE MNLDFWTTGV NGTRVSYTPK DATA SEQUENCE GLAWLFQWGS LRHATTQAFL AGVYAEWEGC TPSKVSVYKD FLKSQIDYAL DATA SEQUENCE GSTGRSFVVG YGVNPPQHPH HRTAHGSWTD QMTSPTYHRH TIYGALVGGP DATA SEQUENCE DNADGYTDEI NNYVNNEIAC DYNAGFTGAL AKMYKHSGGD PIPNFKAIEK DATA SEQUENCE ITNDEVIIKA GLNSTGPNYT EIKAVVYNQT GWPARVTDKI SFKYFMDLSE DATA SEQUENCE IVAAGIDPLS LVTSSNYSEG KNTKVSGVLP WDVSNNVYYV NVDLTGENIY DATA SEQUENCE PGGQSACRRE VQFRIAAPQG TTYWNPKNDF SYDGLPTTST VNTVTNIPVY DATA SEQUENCE DNGVKVFGNE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.565 175.900 -0.558 0.000 1.272 4 Y CA 0.000 57.869 58.100 -0.384 0.000 1.940 4 Y CB 0.000 38.224 38.460 -0.393 0.000 1.050 5 N N 1.699 120.347 118.700 -0.088 0.000 2.448 5 N HA 0.085 4.823 4.740 -0.004 0.000 0.250 5 N C -0.156 175.374 175.510 0.033 0.000 1.136 5 N CA 0.281 53.320 53.050 -0.018 0.000 0.953 5 N CB 0.145 38.668 38.487 0.060 0.000 1.251 5 N HN 0.627 nan 8.380 nan 0.000 0.502 6 Y N 1.504 121.942 120.300 0.230 0.000 2.373 6 Y HA 0.106 4.654 4.550 -0.004 0.000 0.293 6 Y C 2.268 178.217 175.900 0.082 0.000 1.129 6 Y CA 0.973 59.163 58.100 0.150 0.000 1.226 6 Y CB -0.307 38.251 38.460 0.163 0.000 1.000 6 Y HN 0.555 nan 8.280 nan 0.000 0.549 7 G N -0.256 108.711 108.800 0.278 0.000 2.402 7 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.216 7 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.216 7 G C 1.585 176.428 174.900 -0.094 0.000 1.162 7 G CA 0.925 45.985 45.100 -0.067 0.000 0.777 7 G HN 0.442 nan 8.290 nan 0.000 0.539 8 E N 0.461 120.669 120.200 0.014 0.000 2.106 8 E HA -0.020 4.327 4.350 -0.004 0.000 0.192 8 E C 2.761 179.354 176.600 -0.012 0.000 0.984 8 E CA 0.874 57.274 56.400 -0.001 0.000 0.806 8 E CB -0.192 29.567 29.700 0.099 0.000 0.750 8 E HN 0.328 nan 8.360 nan 0.000 0.458 9 A N 1.197 123.983 122.820 -0.057 0.000 1.902 9 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 9 A C 2.136 179.567 177.584 -0.255 0.000 1.181 9 A CA 1.261 53.062 52.037 -0.393 0.000 0.623 9 A CB -0.669 17.987 19.000 -0.573 0.000 0.818 9 A HN 0.377 nan 8.150 nan 0.000 0.443 10 L N 0.081 121.187 121.223 -0.195 0.000 2.012 10 L HA -0.237 4.100 4.340 -0.004 0.000 0.210 10 L C 2.627 179.441 176.870 -0.093 0.000 1.073 10 L CA 2.806 57.538 54.840 -0.181 0.000 0.748 10 L CB -0.804 41.124 42.059 -0.218 0.000 0.891 10 L HN 0.650 nan 8.230 nan 0.000 0.431 11 Q N -0.455 119.281 119.800 -0.106 0.000 2.061 11 Q HA -0.287 4.051 4.340 -0.004 0.000 0.204 11 Q C 2.172 178.155 176.000 -0.027 0.000 0.984 11 Q CA 2.269 58.026 55.803 -0.077 0.000 0.846 11 Q CB -0.153 28.502 28.738 -0.138 0.000 0.902 11 Q HN 0.553 nan 8.270 nan 0.000 0.421 12 K N -0.094 120.292 120.400 -0.023 0.000 2.155 12 K HA -0.056 4.261 4.320 -0.004 0.000 0.203 12 K C 2.334 179.039 176.600 0.174 0.000 1.052 12 K CA 1.050 57.406 56.287 0.114 0.000 0.948 12 K CB -0.115 32.477 32.500 0.154 0.000 0.728 12 K HN 0.106 nan 8.250 nan 0.000 0.448 13 S N 1.120 116.872 115.700 0.085 0.000 2.368 13 S HA -0.093 4.375 4.470 -0.004 0.000 0.225 13 S C 1.888 176.631 174.600 0.237 0.000 1.030 13 S CA 0.966 59.246 58.200 0.134 0.000 0.999 13 S CB -0.150 63.035 63.200 -0.025 0.000 0.844 13 S HN 0.181 nan 8.310 nan 0.000 0.459 14 I N 1.015 121.709 120.570 0.206 0.000 2.252 14 I HA -0.157 4.010 4.170 -0.004 0.000 0.245 14 I C 2.598 178.835 176.117 0.200 0.000 1.102 14 I CA 1.428 62.892 61.300 0.275 0.000 1.385 14 I CB -0.330 37.792 38.000 0.203 0.000 1.064 14 I HN 0.397 nan 8.210 nan 0.000 0.414 15 M N 0.391 120.046 119.600 0.092 0.000 2.202 15 M HA -0.265 4.213 4.480 -0.004 0.000 0.262 15 M C 2.299 178.511 176.300 -0.147 0.000 1.063 15 M CA 1.785 57.046 55.300 -0.065 0.000 1.097 15 M CB -0.206 32.415 32.600 0.034 0.000 1.382 15 M HN 0.255 nan 8.290 nan 0.000 0.413 16 F N 0.805 120.728 119.950 -0.044 0.000 2.087 16 F HA -0.306 4.218 4.527 -0.004 0.000 0.299 16 F C 1.383 177.016 175.800 -0.279 0.000 1.100 16 F CA 1.856 59.829 58.000 -0.044 0.000 1.226 16 F CB -1.070 37.803 39.000 -0.210 0.000 0.983 16 F HN 0.200 nan 8.300 nan 0.000 0.479 17 Y N 0.929 120.914 120.300 -0.525 0.000 2.274 17 Y HA -0.164 4.384 4.550 -0.004 0.000 0.290 17 Y C 2.441 177.980 175.900 -0.602 0.000 1.145 17 Y CA 1.716 59.299 58.100 -0.861 0.000 1.203 17 Y CB -0.985 37.018 38.460 -0.762 0.000 0.984 17 Y HN 0.244 nan 8.280 nan 0.000 0.533 18 E N -0.617 119.340 120.200 -0.405 0.000 2.153 18 E HA -0.188 4.159 4.350 -0.004 0.000 0.194 18 E C 1.567 177.832 176.600 -0.559 0.000 0.988 18 E CA 1.224 57.313 56.400 -0.518 0.000 0.811 18 E CB -0.426 28.893 29.700 -0.635 0.000 0.746 18 E HN 0.527 nan 8.360 nan 0.000 0.466 19 F N 0.562 120.325 119.950 -0.313 0.000 2.661 19 F HA -0.041 4.484 4.527 -0.004 0.000 0.298 19 F C 2.291 177.983 175.800 -0.180 0.000 1.137 19 F CA 0.081 57.888 58.000 -0.323 0.000 1.454 19 F CB 0.291 39.183 39.000 -0.181 0.000 1.103 19 F HN -0.091 nan 8.300 nan 0.000 0.577 20 Q N 0.426 120.144 119.800 -0.137 0.000 2.392 20 Q HA 0.100 4.438 4.340 -0.004 0.000 0.203 20 Q C 0.394 176.458 176.000 0.107 0.000 0.917 20 Q CA 0.175 55.981 55.803 0.004 0.000 0.939 20 Q CB -0.014 28.540 28.738 -0.307 0.000 1.063 20 Q HN 0.363 nan 8.270 nan 0.000 0.516 21 R N 0.852 121.344 120.500 -0.014 0.000 2.538 21 R HA 0.124 4.462 4.340 -0.004 0.000 0.282 21 R C 0.296 176.498 176.300 -0.163 0.000 1.009 21 R CA 0.254 56.286 56.100 -0.114 0.000 1.063 21 R CB 0.421 30.340 30.300 -0.635 0.000 0.945 21 R HN -0.085 nan 8.270 nan 0.000 0.414 22 S N 1.120 116.669 115.700 -0.252 0.000 2.638 22 S HA 0.772 5.240 4.470 -0.004 0.000 0.298 22 S C 0.140 174.743 174.600 0.005 0.000 1.111 22 S CA 0.385 58.325 58.200 -0.432 0.000 1.027 22 S CB 1.558 64.155 63.200 -1.006 0.000 1.064 22 S HN 0.906 nan 8.310 nan 0.000 0.525 23 G N 2.328 111.137 108.800 0.015 0.000 2.548 23 G HA2 -0.113 3.844 3.960 -0.004 0.000 0.208 23 G HA3 -0.113 3.844 3.960 -0.004 0.000 0.208 23 G C -1.047 173.919 174.900 0.109 0.000 1.308 23 G CA -0.162 44.969 45.100 0.051 0.000 0.924 23 G HN 0.810 nan 8.290 nan 0.000 0.540 24 D N 1.260 121.717 120.400 0.095 0.000 2.374 24 D HA 0.423 5.060 4.640 -0.004 0.000 0.240 24 D C 1.129 177.558 176.300 0.216 0.000 1.229 24 D CA -0.093 53.962 54.000 0.093 0.000 0.895 24 D CB -0.188 40.628 40.800 0.026 0.000 1.046 24 D HN 0.535 nan 8.370 nan 0.000 0.498 25 L N 4.578 125.886 121.223 0.142 0.000 2.439 25 L HA 0.281 4.619 4.340 -0.004 0.000 0.269 25 L C -1.611 175.302 176.870 0.072 0.000 1.179 25 L CA -1.717 53.175 54.840 0.087 0.000 0.828 25 L CB 0.186 42.212 42.059 -0.055 0.000 1.106 25 L HN 0.261 nan 8.230 nan 0.000 0.467 26 P HA 0.030 nan 4.420 nan 0.000 0.269 26 P C 0.063 177.368 177.300 0.008 0.000 1.209 26 P CA -0.151 62.977 63.100 0.048 0.000 0.776 26 P CB 0.791 32.513 31.700 0.038 0.000 0.876 27 A N 2.503 125.333 122.820 0.016 0.000 2.015 27 A HA -0.156 4.162 4.320 -0.004 0.000 0.219 27 A C 1.441 179.027 177.584 0.004 0.000 1.163 27 A CA 1.650 53.692 52.037 0.009 0.000 0.646 27 A CB -1.097 17.910 19.000 0.012 0.000 0.806 27 A HN 0.660 nan 8.150 nan 0.000 0.448 28 D N 0.600 121.002 120.400 0.004 0.000 2.336 28 D HA -0.035 4.603 4.640 -0.004 0.000 0.229 28 D C 0.550 176.846 176.300 -0.006 0.000 1.061 28 D CA 0.061 54.065 54.000 0.005 0.000 0.875 28 D CB -0.700 40.107 40.800 0.012 0.000 0.904 28 D HN 0.594 nan 8.370 nan 0.000 0.525 29 K N 0.874 121.253 120.400 -0.034 0.000 2.485 29 K HA 0.019 4.336 4.320 -0.004 0.000 0.277 29 K C 0.386 176.954 176.600 -0.054 0.000 0.990 29 K CA -0.353 55.889 56.287 -0.075 0.000 0.994 29 K CB 0.459 32.888 32.500 -0.119 0.000 0.906 29 K HN 0.145 nan 8.250 nan 0.000 0.488 30 R N 0.761 121.214 120.500 -0.079 0.000 2.831 30 R HA 0.142 4.479 4.340 -0.004 0.000 0.337 30 R C -1.277 174.998 176.300 -0.042 0.000 1.200 30 R CA -0.513 55.551 56.100 -0.061 0.000 1.088 30 R CB -0.463 29.788 30.300 -0.081 0.000 1.397 30 R HN 0.846 nan 8.270 nan 0.000 0.581 31 D N -0.453 119.928 120.400 -0.033 0.000 2.570 31 D HA 0.107 4.745 4.640 -0.004 0.000 0.244 31 D C -0.238 176.088 176.300 0.043 0.000 1.178 31 D CA -1.054 52.964 54.000 0.031 0.000 0.881 31 D CB 0.909 41.651 40.800 -0.097 0.000 1.453 31 D HN 0.019 nan 8.370 nan 0.000 0.447 32 N N 0.468 119.289 118.700 0.202 0.000 2.291 32 N HA 0.078 4.816 4.740 -0.004 0.000 0.244 32 N C -0.232 175.498 175.510 0.367 0.000 1.216 32 N CA -0.690 52.513 53.050 0.255 0.000 0.879 32 N CB -0.184 38.486 38.487 0.306 0.000 1.167 32 N HN 0.813 nan 8.380 nan 0.000 0.515 33 W N -0.654 120.672 121.300 0.043 0.000 2.714 33 W HA 0.511 5.169 4.660 -0.003 0.000 0.353 33 W C -0.551 175.844 176.519 -0.207 0.000 0.999 33 W CA -0.410 56.803 57.345 -0.219 0.000 1.629 33 W CB 0.149 29.123 29.460 -0.811 0.000 1.106 33 W HN -0.191 nan 8.180 nan 0.000 0.545 34 R N 1.811 122.134 120.500 -0.294 0.000 2.589 34 R HA 0.501 4.838 4.340 -0.004 0.000 0.293 34 R C -0.925 175.315 176.300 -0.099 0.000 0.963 34 R CA -0.244 55.722 56.100 -0.222 0.000 0.905 34 R CB 2.084 32.169 30.300 -0.359 0.000 1.144 34 R HN -0.093 nan 8.270 nan 0.000 0.459 35 D N -0.492 119.886 120.400 -0.036 0.000 2.752 35 D HA 0.185 4.822 4.640 -0.004 0.000 0.313 35 D C -1.146 175.160 176.300 0.009 0.000 1.225 35 D CA -0.484 53.511 54.000 -0.009 0.000 0.976 35 D CB 1.426 42.238 40.800 0.020 0.000 1.443 35 D HN 0.220 nan 8.370 nan 0.000 0.515 36 D N 0.316 120.726 120.400 0.018 0.000 2.506 36 D HA 0.306 4.944 4.640 -0.004 0.000 0.234 36 D C 0.025 176.341 176.300 0.028 0.000 1.143 36 D CA 0.843 54.859 54.000 0.026 0.000 0.871 36 D CB 0.380 41.191 40.800 0.017 0.000 1.190 36 D HN 0.351 nan 8.370 nan 0.000 0.459 37 S N -1.193 114.533 115.700 0.044 0.000 2.587 37 S HA 0.570 5.037 4.470 -0.004 0.000 0.269 37 S C 0.535 175.176 174.600 0.067 0.000 1.154 37 S CA -0.427 57.804 58.200 0.052 0.000 0.824 37 S CB 1.498 64.762 63.200 0.107 0.000 1.118 37 S HN 0.873 nan 8.310 nan 0.000 0.462 38 G N 0.996 109.827 108.800 0.050 0.000 2.283 38 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.280 38 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.280 38 G C 0.673 175.561 174.900 -0.020 0.000 1.029 38 G CA 0.586 45.707 45.100 0.035 0.000 0.840 38 G HN 0.719 nan 8.290 nan 0.000 0.505 39 M N -1.079 118.502 119.600 -0.032 0.000 2.557 39 M HA 0.077 4.554 4.480 -0.004 0.000 0.259 39 M C 1.988 178.250 176.300 -0.063 0.000 1.086 39 M CA 1.211 56.484 55.300 -0.045 0.000 1.096 39 M CB -0.397 32.180 32.600 -0.039 0.000 1.424 39 M HN 0.398 nan 8.290 nan 0.000 0.488 40 K N -0.173 120.184 120.400 -0.072 0.000 2.399 40 K HA 0.091 4.409 4.320 -0.004 0.000 0.204 40 K C -0.494 176.047 176.600 -0.098 0.000 1.023 40 K CA -0.254 55.981 56.287 -0.086 0.000 1.127 40 K CB 0.524 32.970 32.500 -0.091 0.000 0.856 40 K HN 0.100 nan 8.250 nan 0.000 0.514 41 D N 1.211 121.558 120.400 -0.088 0.000 2.472 41 D HA 0.044 4.681 4.640 -0.004 0.000 0.248 41 D C 1.243 177.462 176.300 -0.134 0.000 1.174 41 D CA 1.352 55.294 54.000 -0.096 0.000 0.883 41 D CB 0.853 41.614 40.800 -0.065 0.000 1.149 41 D HN 0.424 nan 8.370 nan 0.000 0.488 42 G N 1.865 110.557 108.800 -0.180 0.000 2.194 42 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.236 42 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.236 42 G C 1.350 176.116 174.900 -0.224 0.000 0.987 42 G CA 0.731 45.675 45.100 -0.260 0.000 0.635 42 G HN 0.599 nan 8.290 nan 0.000 0.520 43 S N 1.308 116.908 115.700 -0.166 0.000 2.419 43 S HA -0.138 4.330 4.470 -0.004 0.000 0.235 43 S C 1.898 176.417 174.600 -0.136 0.000 1.019 43 S CA 1.870 59.988 58.200 -0.137 0.000 0.982 43 S CB -0.350 62.783 63.200 -0.111 0.000 0.789 43 S HN 0.790 nan 8.310 nan 0.000 0.490 44 D N 2.168 122.475 120.400 -0.156 0.000 2.264 44 D HA -0.091 4.547 4.640 -0.004 0.000 0.208 44 D C 1.703 177.922 176.300 -0.136 0.000 0.966 44 D CA 1.303 55.218 54.000 -0.143 0.000 0.864 44 D CB -0.490 40.211 40.800 -0.165 0.000 0.933 44 D HN 0.652 nan 8.370 nan 0.000 0.499 45 V N -4.408 115.401 119.914 -0.174 0.000 3.380 45 V HA 0.583 4.700 4.120 -0.004 0.000 0.307 45 V C 1.369 177.383 176.094 -0.134 0.000 1.434 45 V CA 0.118 62.332 62.300 -0.143 0.000 1.075 45 V CB -0.158 31.558 31.823 -0.178 0.000 0.954 45 V HN 0.274 nan 8.190 nan 0.000 0.444 46 G N 0.491 109.207 108.800 -0.140 0.000 2.176 46 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.252 46 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.252 46 G C -0.097 174.723 174.900 -0.132 0.000 1.024 46 G CA 0.324 45.356 45.100 -0.112 0.000 0.755 46 G HN 1.019 nan 8.290 nan 0.000 0.507 47 V N -0.028 119.763 119.914 -0.204 0.000 2.656 47 V HA 0.516 4.634 4.120 -0.004 0.000 0.307 47 V C -0.181 175.785 176.094 -0.214 0.000 1.051 47 V CA -0.879 61.291 62.300 -0.218 0.000 0.893 47 V CB 2.046 33.667 31.823 -0.337 0.000 0.999 47 V HN 0.323 nan 8.190 nan 0.000 0.426 48 D N 4.024 124.327 120.400 -0.163 0.000 2.344 48 D HA 0.210 4.847 4.640 -0.004 0.000 0.253 48 D C 0.213 176.417 176.300 -0.161 0.000 1.255 48 D CA 0.292 54.204 54.000 -0.146 0.000 0.894 48 D CB 0.646 41.374 40.800 -0.121 0.000 1.067 48 D HN 0.484 nan 8.370 nan 0.000 0.492 49 L N 3.547 124.679 121.223 -0.152 0.000 3.110 49 L HA 0.146 4.484 4.340 -0.004 0.000 0.266 49 L C 0.861 177.741 176.870 0.018 0.000 1.257 49 L CA -0.409 54.375 54.840 -0.093 0.000 1.038 49 L CB 0.119 42.094 42.059 -0.140 0.000 1.395 49 L HN 0.380 nan 8.230 nan 0.000 0.566 50 T N -2.014 112.502 114.554 -0.064 0.000 2.898 50 T HA 0.642 4.990 4.350 -0.004 0.000 0.301 50 T C 0.655 175.263 174.700 -0.153 0.000 1.049 50 T CA 0.403 62.446 62.100 -0.096 0.000 1.095 50 T CB 1.998 70.801 68.868 -0.107 0.000 0.976 50 T HN 0.445 nan 8.240 nan 0.000 0.539 51 G N 0.135 108.788 108.800 -0.244 0.000 2.447 51 G HA2 0.455 4.413 3.960 -0.004 0.000 0.220 51 G HA3 0.455 4.413 3.960 -0.004 0.000 0.220 51 G C 0.230 174.751 174.900 -0.632 0.000 1.261 51 G CA 0.038 44.874 45.100 -0.440 0.000 1.000 51 G HN 2.646 nan 8.290 nan 0.000 0.515 52 G N -2.261 106.058 108.800 -0.802 0.000 2.741 52 G HA2 0.175 4.132 3.960 -0.004 0.000 0.222 52 G HA3 0.175 4.132 3.960 -0.004 0.000 0.222 52 G C -0.234 174.458 174.900 -0.347 0.000 1.364 52 G CA 0.506 45.055 45.100 -0.917 0.000 0.866 52 G HN 1.763 nan 8.290 nan 0.000 0.555 53 W N -0.818 120.334 121.300 -0.248 0.000 2.666 53 W HA 0.609 5.267 4.660 -0.004 0.000 0.334 53 W C -0.476 175.945 176.519 -0.163 0.000 1.051 53 W CA -1.477 55.773 57.345 -0.158 0.000 1.224 53 W CB 1.025 30.507 29.460 0.037 0.000 1.405 53 W HN 0.473 nan 8.180 nan 0.000 0.513 54 Y N 1.411 121.869 120.300 0.263 0.000 2.497 54 Y HA -0.086 4.462 4.550 -0.004 0.000 0.334 54 Y C 1.646 177.671 175.900 0.209 0.000 1.199 54 Y CA 0.327 58.535 58.100 0.180 0.000 1.425 54 Y CB 0.226 38.796 38.460 0.183 0.000 1.291 54 Y HN 0.428 nan 8.280 nan 0.000 0.562 55 D N 1.438 122.067 120.400 0.382 0.000 2.078 55 D HA -0.094 4.544 4.640 -0.004 0.000 0.193 55 D C 1.040 177.516 176.300 0.294 0.000 0.990 55 D CA 2.130 56.343 54.000 0.355 0.000 0.827 55 D CB 0.309 41.399 40.800 0.484 0.000 0.975 55 D HN 0.637 nan 8.370 nan 0.000 0.451 56 A N -1.508 121.463 122.820 0.251 0.000 2.841 56 A HA 0.580 4.898 4.320 -0.004 0.000 0.188 56 A C 1.528 179.197 177.584 0.142 0.000 1.149 56 A CA 0.194 52.354 52.037 0.205 0.000 1.384 56 A CB -0.320 18.778 19.000 0.163 0.000 1.874 56 A HN 0.155 nan 8.150 nan 0.000 0.643 57 G N 0.607 109.446 108.800 0.066 0.000 3.088 57 G HA2 0.338 4.295 3.960 -0.004 0.000 0.212 57 G HA3 0.338 4.295 3.960 -0.004 0.000 0.212 57 G C 0.101 174.674 174.900 -0.545 0.000 1.173 57 G CA 1.036 46.028 45.100 -0.180 0.000 0.779 57 G HN 0.735 nan 8.290 nan 0.000 0.540 58 D N -1.512 118.653 120.400 -0.391 0.000 2.627 58 D HA 0.281 4.919 4.640 -0.004 0.000 0.259 58 D C -0.217 175.678 176.300 -0.675 0.000 1.164 58 D CA -0.929 52.750 54.000 -0.535 0.000 1.087 58 D CB 0.398 41.144 40.800 -0.090 0.000 1.217 58 D HN 0.197 nan 8.370 nan 0.000 0.630 59 H N -1.693 117.277 119.070 -0.166 0.000 2.567 59 H HA 0.411 4.965 4.556 -0.004 0.000 0.267 59 H C -0.479 174.842 175.328 -0.010 0.000 1.148 59 H CA -0.509 55.319 56.048 -0.367 0.000 1.031 59 H CB 0.892 30.266 29.762 -0.648 0.000 1.691 59 H HN -0.049 nan 8.280 nan 0.000 0.588 60 V N 1.351 121.282 119.914 0.029 0.000 2.732 60 V HA 0.105 4.223 4.120 -0.004 0.000 0.297 60 V C 0.316 176.343 176.094 -0.111 0.000 1.060 60 V CA -0.441 61.731 62.300 -0.214 0.000 1.038 60 V CB 1.562 32.910 31.823 -0.792 0.000 1.003 60 V HN 0.308 nan 8.190 nan 0.000 0.481 61 K N 3.859 124.170 120.400 -0.148 0.000 2.347 61 K HA 0.444 4.761 4.320 -0.004 0.000 0.262 61 K C -1.346 175.258 176.600 0.007 0.000 1.052 61 K CA -0.068 56.212 56.287 -0.011 0.000 0.946 61 K CB 0.570 33.039 32.500 -0.052 0.000 1.220 61 K HN 0.419 nan 8.250 nan 0.000 0.450 62 F N 2.232 122.300 119.950 0.198 0.000 2.313 62 F HA 0.236 4.760 4.527 -0.004 0.000 0.369 62 F C 1.222 177.167 175.800 0.243 0.000 1.109 62 F CA -0.724 57.390 58.000 0.189 0.000 1.132 62 F CB 0.673 39.685 39.000 0.019 0.000 1.291 62 F HN 0.533 nan 8.300 nan 0.000 0.496 63 N N 1.955 120.995 118.700 0.568 0.000 2.364 63 N HA -0.172 4.566 4.740 -0.004 0.000 0.183 63 N C 1.862 177.609 175.510 0.395 0.000 1.022 63 N CA 0.383 53.776 53.050 0.572 0.000 0.883 63 N CB 0.189 39.036 38.487 0.599 0.000 0.965 63 N HN 0.446 nan 8.380 nan 0.000 0.438 64 L N 2.717 124.142 121.223 0.337 0.000 1.988 64 L HA -0.015 4.323 4.340 -0.004 0.000 0.207 64 L C -0.994 176.019 176.870 0.239 0.000 1.071 64 L CA 1.936 56.917 54.840 0.236 0.000 0.744 64 L CB -1.295 40.914 42.059 0.251 0.000 0.893 64 L HN 0.035 nan 8.230 nan 0.000 0.433 65 P HA -0.187 nan 4.420 nan 0.000 0.221 65 P C 2.010 179.535 177.300 0.375 0.000 1.150 65 P CA 1.544 64.691 63.100 0.078 0.000 0.800 65 P CB -0.175 31.178 31.700 -0.578 0.000 0.787 66 M N 0.806 120.649 119.600 0.406 0.000 2.132 66 M HA -0.115 4.362 4.480 -0.004 0.000 0.263 66 M C 2.160 178.902 176.300 0.737 0.000 1.065 66 M CA 2.362 58.044 55.300 0.637 0.000 1.122 66 M CB -0.289 32.728 32.600 0.695 0.000 1.365 66 M HN 0.003 nan 8.290 nan 0.000 0.411 67 S N -0.691 115.330 115.700 0.534 0.000 2.406 67 S HA -0.186 4.282 4.470 -0.004 0.000 0.228 67 S C 1.813 176.624 174.600 0.352 0.000 1.020 67 S CA 0.828 59.182 58.200 0.257 0.000 0.965 67 S CB -1.099 61.909 63.200 -0.319 0.000 0.798 67 S HN 0.680 nan 8.310 nan 0.000 0.488 68 Y N 3.156 123.643 120.300 0.311 0.000 2.128 68 Y HA -0.166 4.382 4.550 -0.004 0.000 0.284 68 Y C 2.402 178.531 175.900 0.381 0.000 1.154 68 Y CA 2.069 60.379 58.100 0.350 0.000 1.149 68 Y CB -1.144 37.528 38.460 0.354 0.000 0.976 68 Y HN 0.250 nan 8.280 nan 0.000 0.505 69 T N 0.060 114.856 114.554 0.405 0.000 2.652 69 T HA -0.227 4.121 4.350 -0.004 0.000 0.267 69 T C 2.093 176.919 174.700 0.210 0.000 1.039 69 T CA 2.362 64.635 62.100 0.287 0.000 1.153 69 T CB -0.736 68.411 68.868 0.464 0.000 0.863 69 T HN 0.617 nan 8.240 nan 0.000 0.428 70 S N 2.002 117.937 115.700 0.392 0.000 2.399 70 S HA 0.038 4.505 4.470 -0.004 0.000 0.231 70 S C 2.402 177.078 174.600 0.126 0.000 1.022 70 S CA 0.862 59.243 58.200 0.302 0.000 0.983 70 S CB -0.603 62.800 63.200 0.339 0.000 0.803 70 S HN 0.519 nan 8.310 nan 0.000 0.480 71 A N 2.242 125.123 122.820 0.101 0.000 1.898 71 A HA 0.092 4.410 4.320 -0.004 0.000 0.216 71 A C 2.305 179.928 177.584 0.065 0.000 1.181 71 A CA 1.527 53.538 52.037 -0.043 0.000 0.620 71 A CB -0.594 18.469 19.000 0.105 0.000 0.819 71 A HN 0.453 nan 8.150 nan 0.000 0.442 72 M N -0.437 119.236 119.600 0.121 0.000 2.175 72 M HA 0.000 4.478 4.480 -0.004 0.000 0.264 72 M C 2.102 178.476 176.300 0.124 0.000 1.063 72 M CA 1.134 56.563 55.300 0.215 0.000 1.119 72 M CB -1.241 31.320 32.600 -0.065 0.000 1.377 72 M HN 0.393 nan 8.290 nan 0.000 0.415 73 L N -0.417 120.827 121.223 0.035 0.000 2.056 73 L HA -0.131 4.207 4.340 -0.004 0.000 0.207 73 L C 2.713 179.596 176.870 0.022 0.000 1.078 73 L CA 1.082 55.918 54.840 -0.007 0.000 0.749 73 L CB -0.896 41.144 42.059 -0.031 0.000 0.901 73 L HN 0.242 nan 8.230 nan 0.000 0.433 74 A N -0.653 122.183 122.820 0.026 0.000 1.930 74 A HA -0.255 4.063 4.320 -0.004 0.000 0.217 74 A C 2.036 179.709 177.584 0.148 0.000 1.175 74 A CA 1.230 53.268 52.037 0.002 0.000 0.627 74 A CB -0.920 17.997 19.000 -0.138 0.000 0.815 74 A HN 0.626 nan 8.150 nan 0.000 0.443 75 W N 1.103 122.391 121.300 -0.019 0.000 2.358 75 W HA -0.154 4.504 4.660 -0.004 0.000 0.303 75 W C 2.599 179.420 176.519 0.504 0.000 1.208 75 W CA 1.283 58.827 57.345 0.331 0.000 1.274 75 W CB -0.905 28.893 29.460 0.563 0.000 1.138 75 W HN 0.340 nan 8.180 nan 0.000 0.515 76 S N 0.059 115.994 115.700 0.392 0.000 2.356 76 S HA -0.218 4.249 4.470 -0.004 0.000 0.223 76 S C 1.983 176.808 174.600 0.374 0.000 1.032 76 S CA 1.593 59.961 58.200 0.280 0.000 1.005 76 S CB -0.763 62.458 63.200 0.034 0.000 0.867 76 S HN 0.185 nan 8.310 nan 0.000 0.449 77 L N 0.735 122.074 121.223 0.192 0.000 2.131 77 L HA 0.023 4.361 4.340 -0.004 0.000 0.210 77 L C 2.005 179.028 176.870 0.254 0.000 1.092 77 L CA 1.931 56.816 54.840 0.076 0.000 0.759 77 L CB -1.133 40.829 42.059 -0.162 0.000 0.903 77 L HN 0.566 nan 8.230 nan 0.000 0.435 78 Y N 0.175 120.621 120.300 0.243 0.000 2.200 78 Y HA -0.163 4.385 4.550 -0.004 0.000 0.290 78 Y C 2.330 178.415 175.900 0.309 0.000 1.137 78 Y CA 1.950 60.230 58.100 0.300 0.000 1.163 78 Y CB 0.003 38.752 38.460 0.481 0.000 0.988 78 Y HN 0.270 nan 8.280 nan 0.000 0.518 79 E N -0.399 120.010 120.200 0.349 0.000 2.112 79 E HA -0.082 4.266 4.350 -0.004 0.000 0.190 79 E C 0.145 176.823 176.600 0.131 0.000 0.979 79 E CA 1.151 57.655 56.400 0.174 0.000 0.814 79 E CB 0.021 29.877 29.700 0.260 0.000 0.762 79 E HN 0.580 nan 8.360 nan 0.000 0.460 80 D N 0.335 120.870 120.400 0.224 0.000 2.945 80 D HA 0.051 4.688 4.640 -0.004 0.000 0.366 80 D C 0.969 177.436 176.300 0.278 0.000 1.352 80 D CA -0.081 54.039 54.000 0.199 0.000 0.810 80 D CB 0.752 41.651 40.800 0.164 0.000 1.170 80 D HN 0.025 nan 8.370 nan 0.000 0.461 81 K N 1.431 121.970 120.400 0.232 0.000 2.113 81 K HA -0.192 4.126 4.320 -0.004 0.000 0.208 81 K C 1.542 178.262 176.600 0.201 0.000 1.047 81 K CA 1.752 58.182 56.287 0.238 0.000 0.928 81 K CB 0.273 32.844 32.500 0.118 0.000 0.716 81 K HN 0.099 nan 8.250 nan 0.000 0.446 82 D N 0.415 120.893 120.400 0.131 0.000 2.178 82 D HA -0.188 4.449 4.640 -0.004 0.000 0.201 82 D C 1.685 178.055 176.300 0.118 0.000 0.980 82 D CA 1.444 55.506 54.000 0.103 0.000 0.842 82 D CB -0.318 40.523 40.800 0.068 0.000 0.948 82 D HN 0.305 nan 8.370 nan 0.000 0.472 83 A N -0.058 122.820 122.820 0.097 0.000 1.898 83 A HA -0.124 4.194 4.320 -0.004 0.000 0.216 83 A C 2.120 179.690 177.584 -0.023 0.000 1.181 83 A CA 1.010 53.099 52.037 0.087 0.000 0.620 83 A CB -1.059 17.919 19.000 -0.037 0.000 0.819 83 A HN 0.245 nan 8.150 nan 0.000 0.442 84 Y N 0.689 121.039 120.300 0.084 0.000 2.200 84 Y HA -0.167 4.381 4.550 -0.004 0.000 0.290 84 Y C 2.290 178.210 175.900 0.033 0.000 1.137 84 Y CA 1.445 59.564 58.100 0.030 0.000 1.163 84 Y CB -0.314 38.161 38.460 0.025 0.000 0.988 84 Y HN 0.300 nan 8.280 nan 0.000 0.518 85 D N 0.080 120.592 120.400 0.187 0.000 2.084 85 D HA -0.168 4.470 4.640 -0.004 0.000 0.194 85 D C 2.387 178.753 176.300 0.110 0.000 0.990 85 D CA 2.113 56.186 54.000 0.121 0.000 0.826 85 D CB -0.361 40.497 40.800 0.096 0.000 0.971 85 D HN 0.358 nan 8.370 nan 0.000 0.453 86 K N 0.905 121.388 120.400 0.139 0.000 2.097 86 K HA -0.108 4.210 4.320 -0.004 0.000 0.206 86 K C 2.131 178.836 176.600 0.176 0.000 1.049 86 K CA 1.820 58.212 56.287 0.175 0.000 0.933 86 K CB -1.100 31.540 32.500 0.233 0.000 0.717 86 K HN 0.370 nan 8.250 nan 0.000 0.442 87 S N -1.765 113.971 115.700 0.061 0.000 2.527 87 S HA 0.327 4.794 4.470 -0.004 0.000 0.222 87 S C 1.806 176.387 174.600 -0.032 0.000 0.985 87 S CA 0.849 58.943 58.200 -0.177 0.000 0.921 87 S CB -0.177 62.621 63.200 -0.670 0.000 0.772 87 S HN 1.689 nan 8.310 nan 0.000 0.529 88 G N 1.223 110.054 108.800 0.051 0.000 2.153 88 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.252 88 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.252 88 G C 0.584 175.583 174.900 0.164 0.000 0.994 88 G CA 0.398 45.554 45.100 0.093 0.000 0.698 88 G HN 0.507 nan 8.290 nan 0.000 0.521 89 Q N -0.356 119.554 119.800 0.182 0.000 2.282 89 Q HA 0.139 4.477 4.340 -0.004 0.000 0.206 89 Q C 2.262 178.427 176.000 0.274 0.000 0.878 89 Q CA 0.962 56.962 55.803 0.328 0.000 0.944 89 Q CB -0.153 28.746 28.738 0.268 0.000 1.100 89 Q HN 0.524 nan 8.270 nan 0.000 0.509 90 T N 1.434 116.087 114.554 0.164 0.000 2.665 90 T HA -0.208 4.140 4.350 -0.004 0.000 0.268 90 T C 1.769 176.421 174.700 -0.079 0.000 1.035 90 T CA 1.776 63.900 62.100 0.040 0.000 1.151 90 T CB 0.035 68.917 68.868 0.024 0.000 0.862 90 T HN 0.321 nan 8.240 nan 0.000 0.438 91 K N -0.001 120.301 120.400 -0.163 0.000 2.057 91 K HA -0.139 4.179 4.320 -0.004 0.000 0.207 91 K C 2.050 178.505 176.600 -0.243 0.000 1.049 91 K CA 1.427 57.550 56.287 -0.274 0.000 0.931 91 K CB -0.291 31.940 32.500 -0.448 0.000 0.714 91 K HN 0.480 nan 8.250 nan 0.000 0.440 92 Y N 0.530 120.840 120.300 0.016 0.000 2.200 92 Y HA -0.169 4.379 4.550 -0.004 0.000 0.290 92 Y C 2.317 178.236 175.900 0.031 0.000 1.137 92 Y CA 1.189 59.305 58.100 0.026 0.000 1.163 92 Y CB -0.146 38.337 38.460 0.039 0.000 0.988 92 Y HN 0.099 nan 8.280 nan 0.000 0.518 93 I N -0.420 120.230 120.570 0.134 0.000 2.439 93 I HA -0.274 3.894 4.170 -0.004 0.000 0.251 93 I C 2.009 178.133 176.117 0.012 0.000 1.139 93 I CA 1.216 62.534 61.300 0.029 0.000 1.438 93 I CB -0.017 37.865 38.000 -0.197 0.000 1.085 93 I HN 0.260 nan 8.210 nan 0.000 0.427 94 M N 0.101 119.676 119.600 -0.042 0.000 2.175 94 M HA -0.198 4.280 4.480 -0.004 0.000 0.264 94 M C 1.599 178.031 176.300 0.221 0.000 1.063 94 M CA 1.567 56.863 55.300 -0.006 0.000 1.119 94 M CB -0.481 31.974 32.600 -0.242 0.000 1.377 94 M HN 0.162 nan 8.290 nan 0.000 0.415 95 D N 0.264 120.751 120.400 0.145 0.000 2.144 95 D HA -0.089 4.548 4.640 -0.004 0.000 0.199 95 D C 1.995 178.433 176.300 0.230 0.000 0.984 95 D CA 1.495 55.598 54.000 0.172 0.000 0.834 95 D CB -0.498 40.370 40.800 0.114 0.000 0.955 95 D HN 0.423 nan 8.370 nan 0.000 0.465 96 G N 0.744 109.690 108.800 0.244 0.000 2.414 96 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.215 96 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.215 96 G C 1.803 176.889 174.900 0.310 0.000 1.188 96 G CA 0.309 45.633 45.100 0.374 0.000 0.783 96 G HN 0.261 nan 8.290 nan 0.000 0.537 97 I N 0.510 121.227 120.570 0.246 0.000 2.208 97 I HA -0.191 3.977 4.170 -0.004 0.000 0.245 97 I C 2.705 178.887 176.117 0.109 0.000 1.097 97 I CA 1.588 63.007 61.300 0.198 0.000 1.363 97 I CB -0.135 38.031 38.000 0.276 0.000 1.051 97 I HN 0.158 nan 8.210 nan 0.000 0.413 98 K N 0.355 120.844 120.400 0.147 0.000 2.148 98 K HA -0.227 4.091 4.320 -0.004 0.000 0.204 98 K C 2.225 178.737 176.600 -0.146 0.000 1.050 98 K CA 1.089 57.336 56.287 -0.068 0.000 0.942 98 K CB -0.232 32.148 32.500 -0.201 0.000 0.724 98 K HN 0.433 nan 8.250 nan 0.000 0.446 99 W N 1.250 122.392 121.300 -0.263 0.000 2.355 99 W HA -0.217 4.441 4.660 -0.004 0.000 0.309 99 W C 1.771 177.896 176.519 -0.657 0.000 1.206 99 W CA 2.059 59.163 57.345 -0.403 0.000 1.284 99 W CB -0.294 28.948 29.460 -0.363 0.000 1.145 99 W HN 0.212 nan 8.180 nan 0.000 0.502 100 A N 0.754 123.123 122.820 -0.752 0.000 1.873 100 A HA -0.222 4.095 4.320 -0.004 0.000 0.215 100 A C 1.812 178.827 177.584 -0.948 0.000 1.186 100 A CA 1.642 53.034 52.037 -1.075 0.000 0.616 100 A CB -1.169 17.170 19.000 -1.102 0.000 0.823 100 A HN 0.352 nan 8.150 nan 0.000 0.442 101 N N 0.190 118.624 118.700 -0.443 0.000 2.331 101 N HA -0.117 4.621 4.740 -0.004 0.000 0.180 101 N C 0.802 176.187 175.510 -0.207 0.000 1.019 101 N CA 1.291 54.232 53.050 -0.182 0.000 0.881 101 N CB -0.290 38.197 38.487 -0.001 0.000 0.972 101 N HN 0.393 nan 8.380 nan 0.000 0.435 102 D N 0.107 120.342 120.400 -0.276 0.000 2.144 102 D HA -0.150 4.488 4.640 -0.004 0.000 0.199 102 D C 1.745 177.846 176.300 -0.331 0.000 0.984 102 D CA 0.669 54.505 54.000 -0.274 0.000 0.834 102 D CB -0.256 40.306 40.800 -0.397 0.000 0.955 102 D HN 0.351 nan 8.370 nan 0.000 0.465 103 Y N 0.493 120.432 120.300 -0.601 0.000 2.200 103 Y HA -0.184 4.363 4.550 -0.004 0.000 0.290 103 Y C 1.837 177.554 175.900 -0.305 0.000 1.137 103 Y CA 1.281 59.057 58.100 -0.541 0.000 1.163 103 Y CB -0.516 37.520 38.460 -0.706 0.000 0.988 103 Y HN -0.184 nan 8.280 nan 0.000 0.518 104 F N 0.258 120.043 119.950 -0.275 0.000 2.171 104 F HA -0.191 4.334 4.527 -0.004 0.000 0.300 104 F C 2.328 178.000 175.800 -0.213 0.000 1.090 104 F CA 1.102 58.969 58.000 -0.223 0.000 1.293 104 F CB -1.200 37.778 39.000 -0.037 0.000 1.013 104 F HN 0.096 nan 8.300 nan 0.000 0.486 105 I N 0.007 120.491 120.570 -0.143 0.000 2.226 105 I HA -0.310 3.857 4.170 -0.004 0.000 0.245 105 I C 2.317 178.238 176.117 -0.327 0.000 1.100 105 I CA 1.403 62.466 61.300 -0.395 0.000 1.374 105 I CB -0.419 37.318 38.000 -0.440 0.000 1.057 105 I HN 0.065 nan 8.210 nan 0.000 0.413 106 K N -0.118 120.119 120.400 -0.271 0.000 2.147 106 K HA -0.160 4.158 4.320 -0.004 0.000 0.205 106 K C 2.007 178.503 176.600 -0.173 0.000 1.049 106 K CA 1.316 57.471 56.287 -0.220 0.000 0.936 106 K CB -0.308 32.054 32.500 -0.230 0.000 0.722 106 K HN 0.398 nan 8.250 nan 0.000 0.446 107 C N 1.058 120.231 119.300 -0.213 0.000 2.491 107 C HA -0.012 4.445 4.460 -0.004 0.000 0.277 107 C C 1.139 176.227 174.990 0.164 0.000 1.455 107 C CA 0.080 59.034 59.018 -0.106 0.000 1.758 107 C CB -1.500 26.049 27.740 -0.318 0.000 1.745 107 C HN 0.411 nan 8.230 nan 0.000 0.558 108 N N 0.821 119.628 118.700 0.178 0.000 2.818 108 N HA 0.106 4.844 4.740 -0.004 0.000 0.301 108 N C -1.674 173.953 175.510 0.195 0.000 1.821 108 N CA -0.984 52.227 53.050 0.268 0.000 0.930 108 N CB 0.879 39.562 38.487 0.326 0.000 1.263 108 N HN 0.252 nan 8.380 nan 0.000 0.487 109 P HA -0.050 nan 4.420 nan 0.000 0.220 109 P C 0.339 177.709 177.300 0.117 0.000 1.148 109 P CA 1.161 64.332 63.100 0.117 0.000 0.803 109 P CB 0.413 32.180 31.700 0.111 0.000 0.782 110 T N -1.459 113.169 114.554 0.122 0.000 2.894 110 T HA 0.469 4.816 4.350 -0.004 0.000 0.309 110 T C -3.117 171.627 174.700 0.074 0.000 1.208 110 T CA -2.103 60.047 62.100 0.083 0.000 1.016 110 T CB 1.399 70.305 68.868 0.063 0.000 1.192 110 T HN -0.345 nan 8.240 nan 0.000 0.491 111 P HA 0.284 nan 4.420 nan 0.000 0.262 111 P C 0.842 178.157 177.300 0.025 0.000 1.182 111 P CA 1.444 64.558 63.100 0.023 0.000 0.761 111 P CB 0.293 31.993 31.700 0.001 0.000 0.795 112 G N 1.203 110.018 108.800 0.024 0.000 2.176 112 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.253 112 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.253 112 G C -0.063 174.849 174.900 0.019 0.000 0.979 112 G CA -0.137 44.971 45.100 0.012 0.000 0.641 112 G HN 0.541 nan 8.290 nan 0.000 0.530 113 V N 0.399 120.338 119.914 0.042 0.000 2.487 113 V HA 0.698 4.816 4.120 -0.004 0.000 0.298 113 V C -0.796 175.350 176.094 0.087 0.000 1.028 113 V CA -0.947 61.360 62.300 0.012 0.000 0.860 113 V CB 1.840 33.658 31.823 -0.008 0.000 0.991 113 V HN 0.404 nan 8.190 nan 0.000 0.427 114 Y N 5.053 125.271 120.300 -0.137 0.000 2.331 114 Y HA 0.570 5.118 4.550 -0.004 0.000 0.326 114 Y C -1.139 174.706 175.900 -0.092 0.000 1.020 114 Y CA -1.337 56.726 58.100 -0.061 0.000 1.136 114 Y CB 1.308 39.770 38.460 0.003 0.000 1.157 114 Y HN 0.611 nan 8.280 nan 0.000 0.444 115 Y N 6.715 126.734 120.300 -0.469 0.000 2.393 115 Y HA 0.133 4.681 4.550 -0.004 0.000 0.338 115 Y C 0.388 175.877 175.900 -0.684 0.000 1.029 115 Y CA 0.132 57.992 58.100 -0.400 0.000 1.239 115 Y CB 0.433 38.717 38.460 -0.294 0.000 1.170 115 Y HN 0.702 nan 8.280 nan 0.000 0.515 116 Y N -0.164 119.996 120.300 -0.234 0.000 2.467 116 Y HA 0.439 4.987 4.550 -0.004 0.000 0.250 116 Y C 0.041 176.088 175.900 0.246 0.000 1.155 116 Y CA -0.523 57.551 58.100 -0.043 0.000 1.249 116 Y CB 0.394 38.990 38.460 0.227 0.000 1.146 116 Y HN 0.545 nan 8.280 nan 0.000 0.524 117 Q N 0.680 120.437 119.800 -0.073 0.000 2.479 117 Q HA 0.590 4.928 4.340 -0.004 0.000 0.276 117 Q C -2.438 173.613 176.000 0.084 0.000 0.989 117 Q CA -0.807 55.029 55.803 0.055 0.000 0.864 117 Q CB 2.757 31.479 28.738 -0.027 0.000 1.444 117 Q HN 0.078 nan 8.270 nan 0.000 0.388 118 V N 2.350 122.301 119.914 0.063 0.000 2.524 118 V HA 0.909 5.027 4.120 -0.004 0.000 0.297 118 V C -0.010 176.066 176.094 -0.029 0.000 1.035 118 V CA 0.363 62.670 62.300 0.012 0.000 0.867 118 V CB 1.191 33.022 31.823 0.014 0.000 1.004 118 V HN 1.036 nan 8.190 nan 0.000 0.426 119 G N 3.821 112.620 108.800 -0.002 0.000 2.576 119 G HA2 0.145 4.103 3.960 -0.004 0.000 0.686 119 G HA3 0.145 4.103 3.960 -0.004 0.000 0.686 119 G C -1.459 173.445 174.900 0.008 0.000 1.242 119 G CA -0.435 44.642 45.100 -0.040 0.000 0.819 119 G HN 0.916 nan 8.290 nan 0.000 0.655 120 D N -0.182 120.204 120.400 -0.023 0.000 2.408 120 D HA 0.603 5.241 4.640 -0.004 0.000 0.243 120 D C 1.481 177.668 176.300 -0.188 0.000 1.075 120 D CA 0.753 54.742 54.000 -0.019 0.000 0.832 120 D CB 1.089 41.933 40.800 0.074 0.000 1.162 120 D HN 0.763 nan 8.370 nan 0.000 0.515 121 G N 2.952 111.564 108.800 -0.314 0.000 2.476 121 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.218 121 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.218 121 G C 1.361 175.967 174.900 -0.491 0.000 1.164 121 G CA 0.900 45.539 45.100 -0.769 0.000 0.768 121 G HN 0.622 nan 8.290 nan 0.000 0.560 122 G N 0.652 109.411 108.800 -0.067 0.000 2.459 122 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.217 122 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.217 122 G C 1.852 176.782 174.900 0.050 0.000 1.183 122 G CA 1.261 46.395 45.100 0.057 0.000 0.776 122 G HN 0.498 nan 8.290 nan 0.000 0.552 123 K N 0.049 120.463 120.400 0.024 0.000 2.057 123 K HA -0.041 4.276 4.320 -0.004 0.000 0.206 123 K C 2.206 178.850 176.600 0.073 0.000 1.050 123 K CA 1.255 57.571 56.287 0.048 0.000 0.935 123 K CB -0.216 32.297 32.500 0.021 0.000 0.715 123 K HN 0.321 nan 8.250 nan 0.000 0.439 124 D N 0.519 120.925 120.400 0.010 0.000 2.123 124 D HA -0.162 4.475 4.640 -0.004 0.000 0.196 124 D C 1.511 177.971 176.300 0.268 0.000 0.992 124 D CA 1.307 55.361 54.000 0.089 0.000 0.833 124 D CB 0.093 40.882 40.800 -0.019 0.000 0.954 124 D HN 0.369 nan 8.370 nan 0.000 0.455 125 H N -1.228 117.899 119.070 0.095 0.000 2.547 125 H HA 0.048 4.602 4.556 -0.004 0.000 0.272 125 H C 1.865 177.318 175.328 0.208 0.000 0.989 125 H CA 0.588 56.719 56.048 0.138 0.000 1.214 125 H CB 0.213 30.053 29.762 0.130 0.000 1.389 125 H HN 0.171 nan 8.280 nan 0.000 0.577 126 S N -0.383 115.513 115.700 0.327 0.000 2.561 126 S HA -0.094 4.373 4.470 -0.004 0.000 0.225 126 S C 0.198 175.017 174.600 0.365 0.000 0.977 126 S CA -0.228 58.147 58.200 0.291 0.000 0.926 126 S CB -0.110 63.223 63.200 0.222 0.000 0.769 126 S HN 0.408 nan 8.310 nan 0.000 0.533 127 W N 0.989 122.390 121.300 0.169 0.000 2.656 127 W HA 0.569 5.227 4.660 -0.004 0.000 0.327 127 W C -1.592 175.038 176.519 0.186 0.000 1.041 127 W CA -1.517 55.926 57.345 0.164 0.000 1.229 127 W CB 1.000 30.527 29.460 0.112 0.000 1.397 127 W HN 0.164 nan 8.180 nan 0.000 0.479 128 W N 8.371 129.319 121.300 -0.588 0.000 2.322 128 W HA 0.565 5.223 4.660 -0.004 0.000 0.321 128 W C -0.604 175.263 176.519 -1.087 0.000 0.991 128 W CA -0.306 56.660 57.345 -0.632 0.000 1.448 128 W CB 0.858 30.113 29.460 -0.341 0.000 1.239 128 W HN 0.722 nan 8.180 nan 0.000 0.399 129 G N 4.905 112.719 108.800 -1.643 0.000 2.600 129 G HA2 0.479 4.437 3.960 -0.004 0.000 0.293 129 G HA3 0.479 4.437 3.960 -0.004 0.000 0.293 129 G C -3.350 171.145 174.900 -0.675 0.000 1.408 129 G CA -0.972 43.306 45.100 -1.370 0.000 0.782 129 G HN -0.073 nan 8.290 nan 0.000 0.482 130 P HA 0.352 nan 4.420 nan 0.000 0.275 130 P C 0.856 178.163 177.300 0.012 0.000 1.227 130 P CA 0.399 63.496 63.100 -0.006 0.000 0.781 130 P CB 1.467 33.199 31.700 0.055 0.000 0.906 131 A N 3.053 125.682 122.820 -0.317 0.000 1.948 131 A HA -0.253 4.064 4.320 -0.004 0.000 0.220 131 A C 1.796 179.237 177.584 -0.239 0.000 1.177 131 A CA 1.819 53.432 52.037 -0.706 0.000 0.636 131 A CB -1.252 17.322 19.000 -0.710 0.000 0.815 131 A HN 0.534 nan 8.150 nan 0.000 0.449 132 E N -0.689 119.470 120.200 -0.069 0.000 2.267 132 E HA -0.101 4.247 4.350 -0.004 0.000 0.197 132 E C 1.406 177.989 176.600 -0.028 0.000 0.998 132 E CA 1.374 57.764 56.400 -0.017 0.000 0.830 132 E CB -0.228 29.489 29.700 0.029 0.000 0.751 132 E HN 0.728 nan 8.360 nan 0.000 0.491 133 V N -2.645 117.274 119.914 0.007 0.000 3.070 133 V HA 0.326 4.443 4.120 -0.004 0.000 0.345 133 V C 0.301 176.207 176.094 -0.314 0.000 1.403 133 V CA -0.471 61.786 62.300 -0.071 0.000 1.155 133 V CB -0.547 31.348 31.823 0.120 0.000 1.140 133 V HN 0.003 nan 8.190 nan 0.000 0.505 134 M N 1.616 120.992 119.600 -0.373 0.000 2.260 134 M HA 0.173 4.650 4.480 -0.004 0.000 0.348 134 M C 0.996 176.920 176.300 -0.626 0.000 1.342 134 M CA 0.718 55.600 55.300 -0.697 0.000 1.040 134 M CB 0.700 33.049 32.600 -0.417 0.000 1.810 134 M HN 0.327 nan 8.290 nan 0.000 0.453 135 Q N 2.212 121.553 119.800 -0.765 0.000 2.317 135 Q HA 0.182 4.520 4.340 -0.004 0.000 0.220 135 Q C 0.364 176.146 176.000 -0.364 0.000 0.873 135 Q CA 0.325 55.806 55.803 -0.536 0.000 0.936 135 Q CB 0.311 28.721 28.738 -0.546 0.000 1.105 135 Q HN 0.739 nan 8.270 nan 0.000 0.520 136 M N 0.320 119.702 119.600 -0.364 0.000 2.202 136 M HA 0.318 4.796 4.480 -0.004 0.000 0.316 136 M C 0.050 176.254 176.300 -0.160 0.000 1.138 136 M CA 0.092 55.263 55.300 -0.215 0.000 1.151 136 M CB 0.430 32.930 32.600 -0.167 0.000 1.422 136 M HN -0.260 nan 8.290 nan 0.000 0.471 137 E N 1.815 121.949 120.200 -0.110 0.000 2.392 137 E HA 0.200 4.547 4.350 -0.004 0.000 0.264 137 E C -0.574 175.974 176.600 -0.087 0.000 1.024 137 E CA 0.229 56.572 56.400 -0.095 0.000 0.903 137 E CB 0.394 30.051 29.700 -0.071 0.000 0.963 137 E HN 0.533 nan 8.360 nan 0.000 0.432 138 R N 2.835 123.277 120.500 -0.097 0.000 2.564 138 R HA 0.244 4.582 4.340 -0.004 0.000 0.282 138 R C -2.166 174.058 176.300 -0.127 0.000 1.573 138 R CA -1.482 54.566 56.100 -0.086 0.000 1.588 138 R CB 1.168 31.421 30.300 -0.078 0.000 1.154 138 R HN 0.320 nan 8.270 nan 0.000 0.606 139 P HA 0.045 nan 4.420 nan 0.000 0.271 139 P C -0.493 176.488 177.300 -0.532 0.000 1.218 139 P CA -0.018 62.867 63.100 -0.358 0.000 0.780 139 P CB 1.280 32.737 31.700 -0.404 0.000 0.901 140 S N 1.451 116.791 115.700 -0.600 0.000 2.578 140 S HA 0.645 5.113 4.470 -0.004 0.000 0.283 140 S C -0.444 173.729 174.600 -0.712 0.000 1.195 140 S CA -0.193 57.735 58.200 -0.454 0.000 1.050 140 S CB 0.170 63.181 63.200 -0.315 0.000 1.012 140 S HN 0.299 nan 8.310 nan 0.000 0.511 141 F N 1.587 121.485 119.950 -0.086 0.000 2.565 141 F HA 0.562 5.087 4.527 -0.004 0.000 0.313 141 F C 0.119 175.766 175.800 -0.256 0.000 1.091 141 F CA -0.931 56.937 58.000 -0.219 0.000 0.915 141 F CB 1.878 40.554 39.000 -0.539 0.000 1.208 141 F HN 0.473 nan 8.300 nan 0.000 0.453 142 K N 0.831 121.281 120.400 0.083 0.000 2.443 142 K HA 0.927 5.245 4.320 -0.004 0.000 0.251 142 K C -1.688 175.064 176.600 0.253 0.000 0.972 142 K CA -1.021 55.241 56.287 -0.042 0.000 0.833 142 K CB 2.530 34.580 32.500 -0.750 0.000 1.317 142 K HN 0.455 nan 8.250 nan 0.000 0.441 143 V N -1.274 118.752 119.914 0.187 0.000 2.864 143 V HA 0.726 4.844 4.120 -0.004 0.000 0.314 143 V C -1.227 174.885 176.094 0.029 0.000 1.073 143 V CA -0.521 61.847 62.300 0.114 0.000 0.956 143 V CB 1.282 33.146 31.823 0.068 0.000 1.023 143 V HN 1.129 nan 8.190 nan 0.000 0.435 144 D N 1.856 122.259 120.400 0.004 0.000 2.946 144 D HA 0.619 5.257 4.640 -0.004 0.000 0.337 144 D C 0.829 177.113 176.300 -0.027 0.000 1.332 144 D CA -0.005 53.987 54.000 -0.014 0.000 0.935 144 D CB 0.992 41.779 40.800 -0.021 0.000 1.440 144 D HN 0.741 nan 8.370 nan 0.000 0.540 145 A N -0.179 122.623 122.820 -0.029 0.000 1.978 145 A HA -0.074 4.243 4.320 -0.004 0.000 0.220 145 A C 1.944 179.507 177.584 -0.036 0.000 1.170 145 A CA 2.772 54.786 52.037 -0.039 0.000 0.636 145 A CB -1.152 17.829 19.000 -0.031 0.000 0.810 145 A HN 0.671 nan 8.150 nan 0.000 0.448 146 S N -1.776 113.911 115.700 -0.021 0.000 2.470 146 S HA 0.113 4.581 4.470 -0.004 0.000 0.225 146 S C 0.626 175.219 174.600 -0.012 0.000 1.006 146 S CA 0.346 58.538 58.200 -0.015 0.000 0.934 146 S CB 0.162 63.360 63.200 -0.004 0.000 0.778 146 S HN 0.257 nan 8.310 nan 0.000 0.517 147 K N 2.871 123.265 120.400 -0.009 0.000 2.646 147 K HA 0.444 4.762 4.320 -0.004 0.000 0.210 147 K C -3.137 173.451 176.600 -0.019 0.000 1.020 147 K CA -1.986 54.302 56.287 0.002 0.000 1.040 147 K CB 1.877 34.401 32.500 0.039 0.000 1.253 147 K HN 0.281 nan 8.250 nan 0.000 0.532 148 P HA 0.236 nan 4.420 nan 0.000 0.277 148 P C -0.053 177.169 177.300 -0.130 0.000 1.240 148 P CA -0.341 62.693 63.100 -0.111 0.000 0.798 148 P CB 1.359 32.959 31.700 -0.166 0.000 0.979 149 G N 0.501 109.196 108.800 -0.175 0.000 3.948 149 G HA2 0.212 4.169 3.960 -0.004 0.000 0.300 149 G HA3 0.212 4.169 3.960 -0.004 0.000 0.300 149 G C 0.781 175.507 174.900 -0.290 0.000 1.318 149 G CA -0.147 44.816 45.100 -0.228 0.000 0.768 149 G HN 0.331 nan 8.290 nan 0.000 0.504 150 S N 0.940 116.415 115.700 -0.374 0.000 2.359 150 S HA -0.156 4.312 4.470 -0.004 0.000 0.224 150 S C 2.827 177.274 174.600 -0.254 0.000 1.035 150 S CA 1.747 59.700 58.200 -0.412 0.000 1.018 150 S CB -0.001 62.726 63.200 -0.788 0.000 0.876 150 S HN 0.796 nan 8.310 nan 0.000 0.448 151 A N 0.660 123.364 122.820 -0.193 0.000 1.858 151 A HA -0.068 4.250 4.320 -0.004 0.000 0.216 151 A C 2.352 179.837 177.584 -0.164 0.000 1.190 151 A CA 1.735 53.708 52.037 -0.106 0.000 0.617 151 A CB -1.079 17.872 19.000 -0.081 0.000 0.827 151 A HN 0.369 nan 8.150 nan 0.000 0.443 152 V N -0.903 118.811 119.914 -0.333 0.000 2.515 152 V HA -0.221 3.896 4.120 -0.004 0.000 0.250 152 V C 2.445 178.448 176.094 -0.153 0.000 1.058 152 V CA 2.248 64.418 62.300 -0.217 0.000 1.064 152 V CB -0.666 30.990 31.823 -0.278 0.000 0.675 152 V HN 0.697 nan 8.190 nan 0.000 0.461 153 C N 0.091 119.259 119.300 -0.220 0.000 2.466 153 C HA 0.042 4.500 4.460 -0.004 0.000 0.278 153 C C 3.017 177.855 174.990 -0.253 0.000 1.288 153 C CA 0.905 59.712 59.018 -0.351 0.000 1.722 153 C CB -1.247 26.324 27.740 -0.282 0.000 2.017 153 C HN 0.692 nan 8.230 nan 0.000 0.488 154 A N -0.453 122.289 122.820 -0.130 0.000 1.929 154 A HA -0.137 4.181 4.320 -0.004 0.000 0.216 154 A C 2.299 179.924 177.584 0.068 0.000 1.176 154 A CA 1.963 54.012 52.037 0.020 0.000 0.628 154 A CB -0.880 18.161 19.000 0.068 0.000 0.816 154 A HN 0.498 nan 8.150 nan 0.000 0.444 155 S N -0.717 115.014 115.700 0.052 0.000 2.382 155 S HA -0.142 4.326 4.470 -0.004 0.000 0.228 155 S C 2.019 176.604 174.600 -0.026 0.000 1.027 155 S CA 2.234 60.517 58.200 0.138 0.000 0.991 155 S CB -0.515 62.770 63.200 0.141 0.000 0.823 155 S HN 0.620 nan 8.310 nan 0.000 0.469 156 T N 1.834 116.253 114.554 -0.225 0.000 2.857 156 T HA 0.107 4.455 4.350 -0.004 0.000 0.266 156 T C 2.090 176.613 174.700 -0.296 0.000 1.048 156 T CA 1.127 62.949 62.100 -0.463 0.000 1.139 156 T CB -0.627 67.841 68.868 -0.667 0.000 0.874 156 T HN 0.505 nan 8.240 nan 0.000 0.455 157 A N 1.596 124.297 122.820 -0.200 0.000 1.908 157 A HA 0.112 4.430 4.320 -0.004 0.000 0.218 157 A C 2.638 180.138 177.584 -0.140 0.000 1.181 157 A CA 1.850 53.813 52.037 -0.123 0.000 0.627 157 A CB -1.091 17.908 19.000 -0.002 0.000 0.818 157 A HN 0.505 nan 8.150 nan 0.000 0.445 158 A N -0.838 121.915 122.820 -0.112 0.000 1.902 158 A HA -0.095 4.223 4.320 -0.004 0.000 0.217 158 A C 2.483 179.842 177.584 -0.375 0.000 1.181 158 A CA 2.166 54.051 52.037 -0.253 0.000 0.623 158 A CB -0.958 17.892 19.000 -0.251 0.000 0.818 158 A HN 0.594 nan 8.150 nan 0.000 0.443 159 S N -0.431 115.145 115.700 -0.207 0.000 2.356 159 S HA -0.119 4.349 4.470 -0.004 0.000 0.223 159 S C 1.963 176.474 174.600 -0.148 0.000 1.032 159 S CA 1.547 59.658 58.200 -0.147 0.000 1.005 159 S CB -0.491 62.713 63.200 0.007 0.000 0.867 159 S HN 0.477 nan 8.310 nan 0.000 0.449 160 L N 0.974 122.123 121.223 -0.123 0.000 2.046 160 L HA -0.049 4.289 4.340 -0.004 0.000 0.208 160 L C 2.952 179.712 176.870 -0.182 0.000 1.077 160 L CA 1.284 56.050 54.840 -0.123 0.000 0.747 160 L CB -0.629 41.372 42.059 -0.097 0.000 0.896 160 L HN 0.435 nan 8.230 nan 0.000 0.432 161 A N -0.104 122.592 122.820 -0.206 0.000 1.898 161 A HA -0.183 4.134 4.320 -0.004 0.000 0.216 161 A C 2.520 179.987 177.584 -0.195 0.000 1.181 161 A CA 1.753 53.678 52.037 -0.188 0.000 0.620 161 A CB -0.641 18.251 19.000 -0.180 0.000 0.819 161 A HN 0.507 nan 8.150 nan 0.000 0.442 162 S N 0.275 115.717 115.700 -0.430 0.000 2.383 162 S HA 0.051 4.519 4.470 -0.004 0.000 0.227 162 S C 2.089 176.512 174.600 -0.294 0.000 1.026 162 S CA 1.220 58.996 58.200 -0.707 0.000 0.981 162 S CB -0.655 61.605 63.200 -1.566 0.000 0.818 162 S HN 0.845 nan 8.310 nan 0.000 0.472 163 A N 2.257 124.975 122.820 -0.170 0.000 1.902 163 A HA 0.287 4.605 4.320 -0.004 0.000 0.217 163 A C 2.549 180.206 177.584 0.122 0.000 1.181 163 A CA 1.734 53.804 52.037 0.054 0.000 0.623 163 A CB -1.495 17.512 19.000 0.011 0.000 0.818 163 A HN 0.850 nan 8.150 nan 0.000 0.443 164 A N -0.473 122.325 122.820 -0.036 0.000 1.908 164 A HA -0.040 4.278 4.320 -0.004 0.000 0.218 164 A C 2.235 179.862 177.584 0.071 0.000 1.181 164 A CA 1.873 53.900 52.037 -0.018 0.000 0.627 164 A CB -1.000 17.944 19.000 -0.094 0.000 0.818 164 A HN 0.402 nan 8.150 nan 0.000 0.445 165 V N 0.258 120.203 119.914 0.051 0.000 2.287 165 V HA -0.256 3.862 4.120 -0.004 0.000 0.248 165 V C 2.671 178.862 176.094 0.162 0.000 1.053 165 V CA 2.160 64.522 62.300 0.103 0.000 1.027 165 V CB -0.880 31.012 31.823 0.115 0.000 0.646 165 V HN 0.641 nan 8.190 nan 0.000 0.447 166 V N -4.043 115.967 119.914 0.161 0.000 3.129 166 V HA 0.038 4.155 4.120 -0.004 0.000 0.259 166 V C 1.950 178.046 176.094 0.003 0.000 1.116 166 V CA 1.337 63.703 62.300 0.109 0.000 1.127 166 V CB -0.790 31.068 31.823 0.058 0.000 0.742 166 V HN 0.384 nan 8.190 nan 0.000 0.474 167 F N 0.314 120.307 119.950 0.071 0.000 2.746 167 F HA 0.345 4.870 4.527 -0.004 0.000 0.297 167 F C 2.271 178.118 175.800 0.078 0.000 1.113 167 F CA 0.611 58.667 58.000 0.093 0.000 1.367 167 F CB 0.125 39.233 39.000 0.181 0.000 1.111 167 F HN 0.007 nan 8.300 nan 0.000 0.590 168 K N -0.094 120.431 120.400 0.209 0.000 2.074 168 K HA -0.232 4.086 4.320 -0.004 0.000 0.209 168 K C 2.453 179.116 176.600 0.104 0.000 1.048 168 K CA 1.661 58.030 56.287 0.136 0.000 0.926 168 K CB -0.287 32.267 32.500 0.091 0.000 0.713 168 K HN 0.167 nan 8.250 nan 0.000 0.444 169 S N -0.238 115.510 115.700 0.081 0.000 2.368 169 S HA -0.108 4.360 4.470 -0.004 0.000 0.224 169 S C 1.851 176.483 174.600 0.054 0.000 1.029 169 S CA 1.846 60.079 58.200 0.055 0.000 0.988 169 S CB -0.198 63.023 63.200 0.036 0.000 0.838 169 S HN 0.558 nan 8.310 nan 0.000 0.462 170 S N -1.117 114.618 115.700 0.058 0.000 2.492 170 S HA 0.205 4.672 4.470 -0.004 0.000 0.218 170 S C 0.321 174.989 174.600 0.112 0.000 1.016 170 S CA 0.147 58.382 58.200 0.059 0.000 0.916 170 S CB 0.144 63.351 63.200 0.012 0.000 0.791 170 S HN 0.426 nan 8.310 nan 0.000 0.513 171 D N 1.639 122.151 120.400 0.187 0.000 2.714 171 D HA 0.296 4.933 4.640 -0.004 0.000 0.264 171 D C -2.190 174.231 176.300 0.203 0.000 1.231 171 D CA -1.787 52.341 54.000 0.212 0.000 0.802 171 D CB 1.556 42.550 40.800 0.324 0.000 1.319 171 D HN 0.050 nan 8.370 nan 0.000 0.528 172 P HA -0.136 nan 4.420 nan 0.000 0.219 172 P C 1.274 178.620 177.300 0.077 0.000 1.146 172 P CA 0.997 64.153 63.100 0.093 0.000 0.808 172 P CB 0.396 32.134 31.700 0.063 0.000 0.779 173 T N -1.250 113.356 114.554 0.086 0.000 2.812 173 T HA -0.149 4.198 4.350 -0.004 0.000 0.264 173 T C 1.748 176.500 174.700 0.088 0.000 1.042 173 T CA 0.938 63.080 62.100 0.070 0.000 1.140 173 T CB -1.052 67.855 68.868 0.065 0.000 0.870 173 T HN 0.129 nan 8.240 nan 0.000 0.445 174 Y N 1.691 121.976 120.300 -0.026 0.000 2.293 174 Y HA 0.014 4.561 4.550 -0.004 0.000 0.291 174 Y C 2.518 178.371 175.900 -0.078 0.000 1.137 174 Y CA 0.768 58.814 58.100 -0.090 0.000 1.202 174 Y CB -0.284 38.067 38.460 -0.182 0.000 0.990 174 Y HN 0.198 nan 8.280 nan 0.000 0.537 175 A N 0.392 123.194 122.820 -0.031 0.000 1.902 175 A HA -0.193 4.125 4.320 -0.004 0.000 0.217 175 A C 2.038 179.544 177.584 -0.130 0.000 1.181 175 A CA 1.889 53.873 52.037 -0.087 0.000 0.623 175 A CB -0.562 18.464 19.000 0.044 0.000 0.818 175 A HN 0.484 nan 8.150 nan 0.000 0.443 176 E N -0.205 119.954 120.200 -0.070 0.000 2.106 176 E HA -0.181 4.166 4.350 -0.004 0.000 0.192 176 E C 1.968 178.514 176.600 -0.090 0.000 0.984 176 E CA 1.494 57.856 56.400 -0.064 0.000 0.806 176 E CB -0.250 29.434 29.700 -0.026 0.000 0.750 176 E HN 0.570 nan 8.360 nan 0.000 0.458 177 K N 0.920 121.255 120.400 -0.110 0.000 2.026 177 K HA -0.088 4.230 4.320 -0.004 0.000 0.208 177 K C 2.164 178.704 176.600 -0.101 0.000 1.048 177 K CA 1.427 57.669 56.287 -0.075 0.000 0.929 177 K CB -0.749 31.712 32.500 -0.065 0.000 0.713 177 K HN 0.087 nan 8.250 nan 0.000 0.439 178 C N 0.211 119.315 119.300 -0.327 0.000 2.413 178 C HA -0.030 4.427 4.460 -0.004 0.000 0.276 178 C C 2.552 177.451 174.990 -0.151 0.000 1.248 178 C CA 0.762 59.600 59.018 -0.301 0.000 1.742 178 C CB -0.854 26.600 27.740 -0.476 0.000 2.017 178 C HN 0.501 nan 8.230 nan 0.000 0.481 179 I N 0.763 121.243 120.570 -0.149 0.000 2.226 179 I HA -0.206 3.962 4.170 -0.004 0.000 0.245 179 I C 2.530 178.586 176.117 -0.101 0.000 1.100 179 I CA 1.484 62.711 61.300 -0.123 0.000 1.374 179 I CB -0.470 37.467 38.000 -0.104 0.000 1.057 179 I HN 0.285 nan 8.210 nan 0.000 0.413 180 S N -0.430 115.206 115.700 -0.107 0.000 2.359 180 S HA -0.218 4.250 4.470 -0.004 0.000 0.224 180 S C 1.953 176.415 174.600 -0.230 0.000 1.035 180 S CA 1.220 59.321 58.200 -0.164 0.000 1.018 180 S CB -0.473 62.597 63.200 -0.215 0.000 0.876 180 S HN 0.470 nan 8.310 nan 0.000 0.448 181 H N 0.821 119.846 119.070 -0.076 0.000 2.395 181 H HA 0.160 4.714 4.556 -0.004 0.000 0.299 181 H C 2.491 177.771 175.328 -0.079 0.000 1.070 181 H CA 1.123 57.133 56.048 -0.064 0.000 1.356 181 H CB -0.457 29.266 29.762 -0.064 0.000 1.401 181 H HN 0.431 nan 8.280 nan 0.000 0.524 182 A N 1.599 124.412 122.820 -0.012 0.000 1.902 182 A HA -0.186 4.132 4.320 -0.004 0.000 0.217 182 A C 2.358 179.924 177.584 -0.031 0.000 1.181 182 A CA 1.549 53.547 52.037 -0.065 0.000 0.623 182 A CB -0.286 18.635 19.000 -0.132 0.000 0.818 182 A HN 0.303 nan 8.150 nan 0.000 0.443 183 K N -0.358 120.024 120.400 -0.031 0.000 2.057 183 K HA -0.145 4.173 4.320 -0.004 0.000 0.207 183 K C 2.112 178.773 176.600 0.102 0.000 1.049 183 K CA 1.337 57.660 56.287 0.060 0.000 0.931 183 K CB -0.250 32.284 32.500 0.057 0.000 0.714 183 K HN 0.606 nan 8.250 nan 0.000 0.440 184 N N 1.011 119.722 118.700 0.019 0.000 2.142 184 N HA -0.134 4.603 4.740 -0.004 0.000 0.186 184 N C 1.815 177.328 175.510 0.005 0.000 1.023 184 N CA 0.939 53.995 53.050 0.010 0.000 0.852 184 N CB 0.074 38.546 38.487 -0.026 0.000 0.998 184 N HN 0.103 nan 8.380 nan 0.000 0.424 185 L N -0.188 121.019 121.223 -0.027 0.000 2.093 185 L HA -0.128 4.209 4.340 -0.004 0.000 0.208 185 L C 2.376 179.209 176.870 -0.061 0.000 1.085 185 L CA 0.858 55.628 54.840 -0.117 0.000 0.755 185 L CB -0.572 41.327 42.059 -0.268 0.000 0.904 185 L HN 0.158 nan 8.230 nan 0.000 0.435 186 F N 1.431 121.324 119.950 -0.095 0.000 2.146 186 F HA -0.255 4.270 4.527 -0.004 0.000 0.298 186 F C 2.178 177.980 175.800 0.003 0.000 1.096 186 F CA 1.959 59.936 58.000 -0.038 0.000 1.275 186 F CB -0.212 38.792 39.000 0.007 0.000 1.008 186 F HN 0.116 nan 8.300 nan 0.000 0.480 187 D N -0.039 120.404 120.400 0.072 0.000 2.123 187 D HA -0.250 4.387 4.640 -0.004 0.000 0.196 187 D C 2.239 178.452 176.300 -0.145 0.000 0.992 187 D CA 2.001 55.989 54.000 -0.020 0.000 0.833 187 D CB -0.121 40.720 40.800 0.068 0.000 0.954 187 D HN 0.363 nan 8.370 nan 0.000 0.455 188 M N -0.044 119.481 119.600 -0.126 0.000 2.080 188 M HA -0.157 4.321 4.480 -0.004 0.000 0.260 188 M C 2.377 178.539 176.300 -0.229 0.000 1.068 188 M CA 1.718 56.932 55.300 -0.143 0.000 1.109 188 M CB -0.304 32.229 32.600 -0.112 0.000 1.342 188 M HN 0.126 nan 8.290 nan 0.000 0.405 189 A N -0.074 122.564 122.820 -0.302 0.000 1.902 189 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 189 A C 1.800 179.109 177.584 -0.459 0.000 1.181 189 A CA 2.271 54.077 52.037 -0.385 0.000 0.623 189 A CB -0.840 17.940 19.000 -0.366 0.000 0.818 189 A HN 0.474 nan 8.150 nan 0.000 0.443 190 D N -0.571 119.496 120.400 -0.556 0.000 2.144 190 D HA -0.057 4.581 4.640 -0.004 0.000 0.200 190 D C 2.244 178.407 176.300 -0.229 0.000 0.978 190 D CA 2.145 55.876 54.000 -0.448 0.000 0.833 190 D CB -0.090 40.347 40.800 -0.605 0.000 0.961 190 D HN 0.390 nan 8.370 nan 0.000 0.470 191 K N 0.381 120.659 120.400 -0.204 0.000 2.057 191 K HA 0.158 4.476 4.320 -0.004 0.000 0.206 191 K C 2.229 178.743 176.600 -0.144 0.000 1.050 191 K CA 1.575 57.787 56.287 -0.126 0.000 0.935 191 K CB -1.091 31.349 32.500 -0.099 0.000 0.715 191 K HN 0.262 nan 8.250 nan 0.000 0.439 192 A N 0.119 122.812 122.820 -0.212 0.000 1.898 192 A HA 0.102 4.420 4.320 -0.004 0.000 0.214 192 A C 1.116 178.499 177.584 -0.335 0.000 1.183 192 A CA 1.225 53.118 52.037 -0.239 0.000 0.622 192 A CB -0.059 18.788 19.000 -0.255 0.000 0.824 192 A HN 0.559 nan 8.150 nan 0.000 0.444 193 K N -0.329 119.757 120.400 -0.523 0.000 3.451 193 K HA -0.142 4.176 4.320 -0.004 0.000 0.273 193 K C -0.314 175.637 176.600 -1.082 0.000 0.944 193 K CA 0.745 56.520 56.287 -0.854 0.000 0.734 193 K CB -1.711 30.646 32.500 -0.237 0.000 1.437 193 K HN 0.486 nan 8.250 nan 0.000 0.454 194 S N -0.419 114.572 115.700 -1.182 0.000 2.558 194 S HA 0.266 4.734 4.470 -0.004 0.000 0.277 194 S C -0.963 173.339 174.600 -0.497 0.000 1.143 194 S CA -0.873 56.923 58.200 -0.673 0.000 0.865 194 S CB 1.492 64.514 63.200 -0.296 0.000 1.102 194 S HN 0.204 nan 8.310 nan 0.000 0.454 195 D N 2.319 122.596 120.400 -0.205 0.000 2.440 195 D HA 0.308 4.945 4.640 -0.004 0.000 0.216 195 D C 1.627 177.938 176.300 0.019 0.000 1.150 195 D CA 0.451 54.416 54.000 -0.057 0.000 0.832 195 D CB 0.653 41.511 40.800 0.098 0.000 0.992 195 D HN 0.563 nan 8.370 nan 0.000 0.502 196 A N 0.529 123.334 122.820 -0.024 0.000 2.076 196 A HA -0.060 4.258 4.320 -0.004 0.000 0.220 196 A C 2.110 179.700 177.584 0.009 0.000 1.160 196 A CA 1.801 53.839 52.037 0.001 0.000 0.653 196 A CB -0.434 18.558 19.000 -0.012 0.000 0.801 196 A HN 0.278 nan 8.150 nan 0.000 0.455 197 G N -3.032 105.767 108.800 -0.002 0.000 3.088 197 G HA2 0.195 4.153 3.960 -0.004 0.000 0.217 197 G HA3 0.195 4.153 3.960 -0.004 0.000 0.217 197 G C 0.288 175.199 174.900 0.020 0.000 1.159 197 G CA 0.116 45.227 45.100 0.018 0.000 0.760 197 G HN 0.456 nan 8.290 nan 0.000 0.550 198 Y N 2.909 123.103 120.300 -0.177 0.000 2.691 198 Y HA 0.396 4.944 4.550 -0.004 0.000 0.338 198 Y C 1.284 177.137 175.900 -0.079 0.000 1.148 198 Y CA -0.327 57.577 58.100 -0.327 0.000 1.430 198 Y CB 0.553 38.822 38.460 -0.319 0.000 1.303 198 Y HN 0.056 nan 8.280 nan 0.000 0.499 199 T N -0.211 114.242 114.554 -0.169 0.000 2.958 199 T HA 0.245 4.593 4.350 -0.004 0.000 0.256 199 T C 1.710 176.306 174.700 -0.172 0.000 0.983 199 T CA 0.428 62.434 62.100 -0.157 0.000 0.924 199 T CB -0.057 68.786 68.868 -0.043 0.000 1.136 199 T HN 0.422 nan 8.240 nan 0.000 0.506 200 A N 1.364 124.101 122.820 -0.137 0.000 2.172 200 A HA 0.591 4.909 4.320 -0.004 0.000 0.216 200 A C 2.259 179.762 177.584 -0.135 0.000 1.154 200 A CA 1.115 52.904 52.037 -0.414 0.000 0.701 200 A CB -0.821 17.461 19.000 -1.197 0.000 0.789 200 A HN 0.779 nan 8.150 nan 0.000 0.465 201 A N 0.375 123.165 122.820 -0.049 0.000 2.379 201 A HA 0.401 4.719 4.320 -0.004 0.000 0.236 201 A C 1.101 178.704 177.584 0.032 0.000 1.272 201 A CA 0.469 52.606 52.037 0.166 0.000 0.886 201 A CB -0.796 18.280 19.000 0.128 0.000 0.962 201 A HN 0.743 nan 8.150 nan 0.000 0.504 202 S N -0.585 115.075 115.700 -0.067 0.000 2.575 202 S HA 0.381 4.849 4.470 -0.004 0.000 0.295 202 S C 1.269 175.721 174.600 -0.247 0.000 1.267 202 S CA 0.481 58.606 58.200 -0.125 0.000 1.074 202 S CB 0.478 63.617 63.200 -0.102 0.000 0.829 202 S HN 1.878 nan 8.310 nan 0.000 0.497 203 G N 2.637 111.222 108.800 -0.359 0.000 2.234 203 G HA2 -0.283 3.675 3.960 -0.004 0.000 0.235 203 G HA3 -0.283 3.675 3.960 -0.004 0.000 0.235 203 G C 0.276 174.605 174.900 -0.952 0.000 0.997 203 G CA 0.479 45.199 45.100 -0.633 0.000 0.623 203 G HN 0.794 nan 8.290 nan 0.000 0.514 204 Y N -1.977 118.121 120.300 -0.336 0.000 2.697 204 Y HA 0.504 5.051 4.550 -0.004 0.000 0.268 204 Y C 1.339 176.543 175.900 -1.161 0.000 1.092 204 Y CA 0.357 58.030 58.100 -0.713 0.000 1.304 204 Y CB 0.556 38.553 38.460 -0.771 0.000 1.446 204 Y HN 0.119 nan 8.280 nan 0.000 0.491 205 Y N 0.331 120.410 120.300 -0.369 0.000 2.629 205 Y HA 0.392 4.939 4.550 -0.004 0.000 0.282 205 Y C 0.060 176.028 175.900 0.113 0.000 0.994 205 Y CA -1.162 56.700 58.100 -0.397 0.000 1.126 205 Y CB 0.584 38.654 38.460 -0.650 0.000 1.187 205 Y HN -0.155 nan 8.280 nan 0.000 0.600 206 S N 0.643 116.441 115.700 0.163 0.000 2.558 206 S HA 0.075 4.543 4.470 -0.004 0.000 0.288 206 S C 0.509 175.373 174.600 0.440 0.000 1.318 206 S CA -0.082 58.249 58.200 0.218 0.000 1.056 206 S CB 0.766 64.003 63.200 0.062 0.000 0.853 206 S HN 0.424 nan 8.310 nan 0.000 0.505 207 S N 1.542 117.534 115.700 0.487 0.000 2.499 207 S HA 0.299 4.767 4.470 -0.004 0.000 0.279 207 S C 0.928 175.619 174.600 0.153 0.000 1.219 207 S CA -0.553 57.852 58.200 0.343 0.000 1.062 207 S CB 0.583 63.948 63.200 0.275 0.000 0.978 207 S HN 0.749 nan 8.310 nan 0.000 0.489 208 S N 2.490 118.208 115.700 0.031 0.000 2.539 208 S HA 0.358 4.826 4.470 -0.004 0.000 0.221 208 S C 0.042 174.590 174.600 -0.086 0.000 0.987 208 S CA 0.065 58.237 58.200 -0.047 0.000 0.929 208 S CB -0.375 62.744 63.200 -0.134 0.000 0.832 208 S HN 1.084 nan 8.310 nan 0.000 0.492 209 S N 0.375 116.033 115.700 -0.070 0.000 2.558 209 S HA 0.612 5.079 4.470 -0.004 0.000 0.277 209 S C -0.502 174.042 174.600 -0.094 0.000 1.143 209 S CA -0.790 57.317 58.200 -0.155 0.000 0.865 209 S CB 0.469 63.548 63.200 -0.201 0.000 1.102 209 S HN 0.586 nan 8.310 nan 0.000 0.454 210 F N -1.200 118.675 119.950 -0.126 0.000 2.880 210 F HA 0.488 5.012 4.527 -0.004 0.000 0.346 210 F C 1.039 176.717 175.800 -0.203 0.000 1.054 210 F CA -0.613 57.270 58.000 -0.194 0.000 1.151 210 F CB -0.293 38.538 39.000 -0.282 0.000 1.066 210 F HN 0.575 nan 8.300 nan 0.000 0.566 211 Y N 2.854 122.878 120.300 -0.459 0.000 2.352 211 Y HA -0.153 4.394 4.550 -0.004 0.000 0.292 211 Y C 2.344 178.304 175.900 0.100 0.000 1.136 211 Y CA 1.411 59.430 58.100 -0.136 0.000 1.227 211 Y CB -0.192 38.225 38.460 -0.072 0.000 0.991 211 Y HN 0.243 nan 8.280 nan 0.000 0.545 212 D N -0.193 120.225 120.400 0.030 0.000 2.097 212 D HA -0.206 4.432 4.640 -0.004 0.000 0.197 212 D C 1.189 177.535 176.300 0.076 0.000 0.984 212 D CA 1.581 55.470 54.000 -0.184 0.000 0.826 212 D CB -0.701 39.864 40.800 -0.392 0.000 0.973 212 D HN 0.373 nan 8.370 nan 0.000 0.460 213 D N 0.724 121.176 120.400 0.088 0.000 2.144 213 D HA -0.073 4.565 4.640 -0.004 0.000 0.199 213 D C 2.486 178.951 176.300 0.276 0.000 0.984 213 D CA 0.452 54.573 54.000 0.202 0.000 0.834 213 D CB 0.089 40.968 40.800 0.132 0.000 0.955 213 D HN 0.282 nan 8.370 nan 0.000 0.465 214 L N 0.879 122.197 121.223 0.159 0.000 2.046 214 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 214 L C 2.689 179.825 176.870 0.444 0.000 1.077 214 L CA 0.828 55.726 54.840 0.097 0.000 0.747 214 L CB -0.269 41.418 42.059 -0.621 0.000 0.896 214 L HN -0.063 nan 8.230 nan 0.000 0.432 215 S N -1.085 114.953 115.700 0.563 0.000 2.368 215 S HA -0.214 4.253 4.470 -0.004 0.000 0.224 215 S C 1.564 176.457 174.600 0.488 0.000 1.029 215 S CA 1.151 59.772 58.200 0.703 0.000 0.988 215 S CB -0.391 63.356 63.200 0.912 0.000 0.838 215 S HN 0.552 nan 8.310 nan 0.000 0.462 216 W N 2.364 123.798 121.300 0.224 0.000 2.335 216 W HA -0.225 4.432 4.660 -0.004 0.000 0.311 216 W C 2.356 178.997 176.519 0.202 0.000 1.213 216 W CA 1.347 58.783 57.345 0.152 0.000 1.274 216 W CB -0.467 29.086 29.460 0.154 0.000 1.148 216 W HN 0.345 nan 8.180 nan 0.000 0.498 217 A N 0.999 124.006 122.820 0.311 0.000 1.902 217 A HA -0.090 4.227 4.320 -0.004 0.000 0.217 217 A C 2.127 179.656 177.584 -0.091 0.000 1.181 217 A CA 2.573 54.677 52.037 0.112 0.000 0.623 217 A CB -1.366 17.814 19.000 0.299 0.000 0.818 217 A HN 0.364 nan 8.150 nan 0.000 0.443 218 A N -0.636 122.192 122.820 0.012 0.000 1.933 218 A HA 0.011 4.329 4.320 -0.004 0.000 0.218 218 A C 2.229 179.728 177.584 -0.143 0.000 1.175 218 A CA 1.729 53.668 52.037 -0.163 0.000 0.628 218 A CB -0.889 18.241 19.000 0.216 0.000 0.814 218 A HN 0.366 nan 8.150 nan 0.000 0.444 219 V N -2.124 117.707 119.914 -0.137 0.000 2.295 219 V HA -0.293 3.825 4.120 -0.004 0.000 0.246 219 V C 2.252 178.061 176.094 -0.474 0.000 1.049 219 V CA 1.938 64.055 62.300 -0.306 0.000 1.024 219 V CB -0.936 30.607 31.823 -0.467 0.000 0.648 219 V HN 0.813 nan 8.190 nan 0.000 0.447 220 W N -0.602 120.438 121.300 -0.433 0.000 2.402 220 W HA -0.033 4.624 4.660 -0.004 0.000 0.286 220 W C 2.283 178.541 176.519 -0.435 0.000 1.221 220 W CA 0.569 57.612 57.345 -0.504 0.000 1.257 220 W CB -0.245 28.832 29.460 -0.640 0.000 1.120 220 W HN 0.153 nan 8.180 nan 0.000 0.551 221 L N -1.038 119.995 121.223 -0.315 0.000 2.141 221 L HA -0.233 4.104 4.340 -0.004 0.000 0.209 221 L C 2.337 178.984 176.870 -0.372 0.000 1.094 221 L CA 0.986 55.491 54.840 -0.559 0.000 0.763 221 L CB -0.707 40.585 42.059 -1.279 0.000 0.908 221 L HN 0.070 nan 8.230 nan 0.000 0.437 222 Y N 0.526 120.639 120.300 -0.311 0.000 2.163 222 Y HA -0.223 4.325 4.550 -0.004 0.000 0.288 222 Y C 2.205 178.018 175.900 -0.145 0.000 1.136 222 Y CA 1.456 59.478 58.100 -0.131 0.000 1.147 222 Y CB -0.265 38.121 38.460 -0.124 0.000 0.987 222 Y HN 0.010 nan 8.280 nan 0.000 0.509 223 L N -0.406 120.599 121.223 -0.363 0.000 2.141 223 L HA -0.160 4.178 4.340 -0.004 0.000 0.209 223 L C 2.632 179.350 176.870 -0.253 0.000 1.094 223 L CA 1.077 55.678 54.840 -0.399 0.000 0.763 223 L CB -0.748 41.062 42.059 -0.414 0.000 0.908 223 L HN 0.334 nan 8.230 nan 0.000 0.437 224 A N -0.468 122.239 122.820 -0.188 0.000 1.975 224 A HA -0.111 4.207 4.320 -0.004 0.000 0.215 224 A C 2.307 179.815 177.584 -0.126 0.000 1.170 224 A CA 1.704 53.666 52.037 -0.126 0.000 0.656 224 A CB -0.444 18.482 19.000 -0.123 0.000 0.821 224 A HN 0.458 nan 8.150 nan 0.000 0.449 225 T N -5.372 109.094 114.554 -0.145 0.000 2.990 225 T HA 0.102 4.450 4.350 -0.004 0.000 0.249 225 T C 0.689 175.343 174.700 -0.078 0.000 1.039 225 T CA 0.628 62.686 62.100 -0.070 0.000 1.036 225 T CB -0.144 68.740 68.868 0.026 0.000 0.994 225 T HN 0.392 nan 8.240 nan 0.000 0.489 226 N N 1.714 120.283 118.700 -0.217 0.000 2.800 226 N HA -0.135 4.603 4.740 -0.004 0.000 0.250 226 N C -0.879 174.640 175.510 0.014 0.000 1.078 226 N CA 1.243 54.120 53.050 -0.288 0.000 0.804 226 N CB -1.407 36.976 38.487 -0.173 0.000 1.135 226 N HN 0.627 nan 8.380 nan 0.000 0.565 227 D N 0.880 121.376 120.400 0.161 0.000 2.380 227 D HA 0.237 4.875 4.640 -0.004 0.000 0.230 227 D C 1.215 177.709 176.300 0.324 0.000 1.154 227 D CA 0.057 54.180 54.000 0.205 0.000 0.859 227 D CB 0.677 41.579 40.800 0.171 0.000 1.045 227 D HN 0.222 nan 8.370 nan 0.000 0.495 228 S N 1.887 117.730 115.700 0.238 0.000 2.493 228 S HA -0.169 4.298 4.470 -0.004 0.000 0.243 228 S C 1.673 176.232 174.600 -0.069 0.000 0.991 228 S CA 0.925 59.160 58.200 0.059 0.000 0.957 228 S CB -0.339 62.862 63.200 0.001 0.000 0.756 228 S HN 0.476 nan 8.310 nan 0.000 0.521 229 T N 1.345 115.841 114.554 -0.096 0.000 2.699 229 T HA -0.120 4.228 4.350 -0.004 0.000 0.268 229 T C 1.193 175.745 174.700 -0.245 0.000 1.036 229 T CA 1.879 63.846 62.100 -0.222 0.000 1.147 229 T CB -0.528 68.121 68.868 -0.366 0.000 0.862 229 T HN 0.623 nan 8.240 nan 0.000 0.446 230 Y N 0.386 120.659 120.300 -0.045 0.000 2.314 230 Y HA 0.134 4.682 4.550 -0.004 0.000 0.293 230 Y C 2.075 177.884 175.900 -0.153 0.000 1.129 230 Y CA -0.035 58.004 58.100 -0.101 0.000 1.201 230 Y CB -0.628 37.758 38.460 -0.123 0.000 0.999 230 Y HN 0.108 nan 8.280 nan 0.000 0.541 231 L N 0.239 121.374 121.223 -0.148 0.000 2.056 231 L HA -0.178 4.160 4.340 -0.004 0.000 0.207 231 L C 1.643 178.373 176.870 -0.233 0.000 1.078 231 L CA 1.895 56.509 54.840 -0.377 0.000 0.749 231 L CB -0.715 40.826 42.059 -0.864 0.000 0.901 231 L HN 0.043 nan 8.230 nan 0.000 0.433 232 D N -0.259 120.024 120.400 -0.195 0.000 2.117 232 D HA -0.185 4.453 4.640 -0.004 0.000 0.197 232 D C 2.180 178.369 176.300 -0.185 0.000 0.987 232 D CA 1.265 55.166 54.000 -0.165 0.000 0.829 232 D CB -0.016 40.701 40.800 -0.137 0.000 0.961 232 D HN 0.372 nan 8.370 nan 0.000 0.460 233 K N 0.507 120.817 120.400 -0.149 0.000 2.026 233 K HA -0.042 4.275 4.320 -0.004 0.000 0.208 233 K C 2.156 178.501 176.600 -0.424 0.000 1.048 233 K CA 1.070 57.212 56.287 -0.243 0.000 0.929 233 K CB -0.111 32.464 32.500 0.125 0.000 0.713 233 K HN 0.018 nan 8.250 nan 0.000 0.439 234 A N 1.880 124.661 122.820 -0.066 0.000 1.892 234 A HA -0.260 4.058 4.320 -0.004 0.000 0.218 234 A C 1.908 179.463 177.584 -0.050 0.000 1.188 234 A CA 1.821 53.910 52.037 0.086 0.000 0.631 234 A CB -0.487 18.532 19.000 0.030 0.000 0.822 234 A HN 0.338 nan 8.150 nan 0.000 0.447 235 E N -0.018 120.092 120.200 -0.150 0.000 2.152 235 E HA -0.127 4.221 4.350 -0.004 0.000 0.192 235 E C 2.296 178.760 176.600 -0.226 0.000 0.983 235 E CA 1.166 57.486 56.400 -0.134 0.000 0.818 235 E CB -0.220 29.444 29.700 -0.060 0.000 0.758 235 E HN 0.806 nan 8.360 nan 0.000 0.467 236 S N 0.429 115.927 115.700 -0.336 0.000 2.419 236 S HA -0.172 4.296 4.470 -0.004 0.000 0.233 236 S C 1.678 176.078 174.600 -0.333 0.000 1.016 236 S CA 0.777 58.764 58.200 -0.355 0.000 0.974 236 S CB -0.405 62.555 63.200 -0.400 0.000 0.786 236 S HN 0.260 nan 8.310 nan 0.000 0.492 237 Y N 1.477 121.730 120.300 -0.078 0.000 2.544 237 Y HA 0.292 4.840 4.550 -0.004 0.000 0.286 237 Y C 2.467 178.064 175.900 -0.506 0.000 1.141 237 Y CA -0.593 57.439 58.100 -0.114 0.000 1.299 237 Y CB -0.928 37.694 38.460 0.270 0.000 1.030 237 Y HN 0.107 nan 8.280 nan 0.000 0.543 238 V N 1.269 120.792 119.914 -0.652 0.000 2.324 238 V HA -0.260 3.857 4.120 -0.004 0.000 0.250 238 V C -0.349 175.302 176.094 -0.738 0.000 1.060 238 V CA 2.050 63.584 62.300 -1.276 0.000 1.042 238 V CB -1.679 29.609 31.823 -0.891 0.000 0.650 238 V HN 0.280 nan 8.190 nan 0.000 0.450 239 P HA -0.065 nan 4.420 nan 0.000 0.222 239 P C 1.158 178.297 177.300 -0.268 0.000 1.147 239 P CA 1.111 64.042 63.100 -0.283 0.000 0.790 239 P CB -0.122 31.444 31.700 -0.223 0.000 0.780 240 N N -2.323 116.155 118.700 -0.369 0.000 2.412 240 N HA -0.030 4.708 4.740 -0.004 0.000 0.184 240 N C 0.179 175.603 175.510 -0.144 0.000 1.101 240 N CA 0.347 53.128 53.050 -0.449 0.000 0.881 240 N CB -0.031 37.715 38.487 -1.235 0.000 0.969 240 N HN 0.171 nan 8.380 nan 0.000 0.459 241 W N 2.055 123.219 121.300 -0.227 0.000 2.137 241 W HA 0.287 4.945 4.660 -0.004 0.000 0.344 241 W C 1.307 177.669 176.519 -0.262 0.000 1.286 241 W CA -1.207 55.996 57.345 -0.238 0.000 1.240 241 W CB -0.334 28.963 29.460 -0.272 0.000 1.141 241 W HN -0.110 nan 8.180 nan 0.000 0.579 242 G N 2.210 110.953 108.800 -0.096 0.000 2.491 242 G HA2 0.264 4.222 3.960 -0.004 0.000 0.238 242 G HA3 0.264 4.222 3.960 -0.004 0.000 0.238 242 G C -0.386 174.444 174.900 -0.115 0.000 1.277 242 G CA -0.397 44.621 45.100 -0.137 0.000 0.851 242 G HN 0.352 nan 8.290 nan 0.000 0.573 243 K N 0.534 120.890 120.400 -0.073 0.000 2.185 243 K HA 0.335 4.652 4.320 -0.004 0.000 0.240 243 K C -0.082 176.497 176.600 -0.036 0.000 0.983 243 K CA -0.784 55.485 56.287 -0.030 0.000 0.873 243 K CB 1.376 33.866 32.500 -0.017 0.000 1.118 243 K HN 0.333 nan 8.250 nan 0.000 0.441 244 E N 2.007 122.211 120.200 0.006 0.000 2.360 244 E HA -0.054 4.293 4.350 -0.004 0.000 0.269 244 E C -0.399 176.187 176.600 -0.024 0.000 1.022 244 E CA 0.094 56.479 56.400 -0.024 0.000 0.887 244 E CB 0.917 30.639 29.700 0.037 0.000 0.990 244 E HN 0.396 nan 8.360 nan 0.000 0.426 245 Q N 2.033 121.804 119.800 -0.048 0.000 2.310 245 Q HA -0.188 4.149 4.340 -0.004 0.000 0.315 245 Q C 0.004 175.997 176.000 -0.013 0.000 1.081 245 Q CA 0.435 56.217 55.803 -0.036 0.000 0.981 245 Q CB 0.296 29.008 28.738 -0.043 0.000 1.184 245 Q HN 0.401 nan 8.270 nan 0.000 0.389 246 Q N 0.321 120.114 119.800 -0.012 0.000 2.439 246 Q HA -0.222 4.115 4.340 -0.004 0.000 0.247 246 Q C -1.075 174.929 176.000 0.008 0.000 0.899 246 Q CA 1.824 57.626 55.803 -0.002 0.000 1.201 246 Q CB -1.665 27.073 28.738 0.001 0.000 1.608 246 Q HN 0.846 nan 8.270 nan 0.000 0.563 247 T N -6.553 108.008 114.554 0.012 0.000 2.887 247 T HA 0.718 5.065 4.350 -0.004 0.000 0.292 247 T C 0.215 174.924 174.700 0.014 0.000 1.087 247 T CA -0.070 62.045 62.100 0.024 0.000 1.009 247 T CB 1.955 70.856 68.868 0.055 0.000 1.203 247 T HN 0.129 nan 8.240 nan 0.000 0.518 248 D N 0.512 120.920 120.400 0.014 0.000 2.559 248 D HA 0.502 5.140 4.640 -0.004 0.000 0.234 248 D C 0.385 176.693 176.300 0.014 0.000 1.226 248 D CA -0.447 53.553 54.000 0.001 0.000 0.830 248 D CB -0.349 40.444 40.800 -0.012 0.000 1.028 248 D HN 0.700 nan 8.370 nan 0.000 0.492 249 I N 0.745 121.342 120.570 0.045 0.000 2.365 249 I HA 0.315 4.483 4.170 -0.004 0.000 0.291 249 I C 0.482 176.666 176.117 0.112 0.000 1.004 249 I CA -0.806 60.541 61.300 0.079 0.000 1.311 249 I CB 2.042 40.115 38.000 0.121 0.000 1.401 249 I HN 0.143 nan 8.210 nan 0.000 0.491 250 I N 5.335 125.983 120.570 0.129 0.000 2.752 250 I HA -0.042 4.125 4.170 -0.004 0.000 0.289 250 I C 1.088 177.349 176.117 0.240 0.000 1.197 250 I CA 0.096 61.500 61.300 0.174 0.000 1.432 250 I CB 0.483 38.646 38.000 0.271 0.000 1.359 250 I HN 0.682 nan 8.210 nan 0.000 0.571 251 A N 6.796 129.694 122.820 0.131 0.000 2.587 251 A HA -0.018 4.300 4.320 -0.004 0.000 0.235 251 A C 0.132 177.962 177.584 0.410 0.000 1.044 251 A CA 0.615 52.748 52.037 0.160 0.000 0.754 251 A CB -0.285 18.719 19.000 0.007 0.000 0.968 251 A HN 0.880 nan 8.150 nan 0.000 0.509 252 Y N -0.909 119.514 120.300 0.204 0.000 2.729 252 Y HA 0.385 4.933 4.550 -0.004 0.000 0.266 252 Y C 0.872 176.804 175.900 0.053 0.000 1.064 252 Y CA -0.247 58.017 58.100 0.273 0.000 1.251 252 Y CB 0.136 38.688 38.460 0.153 0.000 1.379 252 Y HN 0.509 nan 8.280 nan 0.000 0.569 253 K N 0.523 120.567 120.400 -0.594 0.000 2.417 253 K HA 0.064 4.382 4.320 -0.004 0.000 0.196 253 K C 0.055 176.602 176.600 -0.089 0.000 1.023 253 K CA 0.006 55.730 56.287 -0.938 0.000 1.122 253 K CB 0.393 32.228 32.500 -1.108 0.000 0.850 253 K HN 0.447 nan 8.250 nan 0.000 0.521 254 W N 0.051 121.316 121.300 -0.058 0.000 2.987 254 W HA 0.457 5.115 4.660 -0.004 0.000 0.585 254 W C -0.375 176.054 176.519 -0.149 0.000 1.338 254 W CA -0.390 56.932 57.345 -0.038 0.000 0.939 254 W CB 1.418 30.869 29.460 -0.016 0.000 3.083 254 W HN -0.050 nan 8.180 nan 0.000 0.720 255 G N 0.647 109.196 108.800 -0.418 0.000 2.684 255 G HA2 0.325 4.283 3.960 -0.004 0.000 0.290 255 G HA3 0.325 4.283 3.960 -0.004 0.000 0.290 255 G C -1.724 172.924 174.900 -0.419 0.000 1.425 255 G CA -0.762 43.886 45.100 -0.753 0.000 0.822 255 G HN 0.226 nan 8.290 nan 0.000 0.482 256 Q N -0.799 118.805 119.800 -0.327 0.000 2.300 256 Q HA 0.446 4.784 4.340 -0.004 0.000 0.280 256 Q C 0.190 176.253 176.000 0.105 0.000 1.033 256 Q CA 0.327 56.166 55.803 0.061 0.000 0.903 256 Q CB -0.042 28.778 28.738 0.137 0.000 1.195 256 Q HN 1.155 nan 8.270 nan 0.000 0.386 257 C N 2.976 122.294 119.300 0.031 0.000 3.295 257 C HA 0.464 4.922 4.460 -0.004 0.000 0.341 257 C C 1.001 175.550 174.990 -0.735 0.000 1.418 257 C CA -0.454 58.393 59.018 -0.285 0.000 1.240 257 C CB -0.235 27.429 27.740 -0.127 0.000 1.562 257 C HN 1.144 nan 8.230 nan 0.000 0.457 258 W N 0.752 121.477 121.300 -0.959 0.000 2.341 258 W HA -0.050 4.608 4.660 -0.004 0.000 0.283 258 W C 0.847 177.269 176.519 -0.163 0.000 1.215 258 W CA 2.224 59.164 57.345 -0.675 0.000 1.211 258 W CB -0.946 28.323 29.460 -0.318 0.000 1.131 258 W HN 0.847 nan 8.180 nan 0.000 0.552 259 D N 0.160 119.929 120.400 -1.051 0.000 2.366 259 D HA -0.039 4.598 4.640 -0.004 0.000 0.205 259 D C -0.522 175.534 176.300 -0.407 0.000 1.022 259 D CA 0.639 54.125 54.000 -0.857 0.000 0.868 259 D CB -0.023 39.892 40.800 -1.475 0.000 0.953 259 D HN -0.090 nan 8.370 nan 0.000 0.514 260 D N -0.124 120.091 120.400 -0.308 0.000 2.386 260 D HA 0.079 4.717 4.640 -0.004 0.000 0.247 260 D C 0.233 176.481 176.300 -0.087 0.000 1.336 260 D CA -0.409 53.512 54.000 -0.132 0.000 0.976 260 D CB 1.588 42.403 40.800 0.026 0.000 1.257 260 D HN -0.067 nan 8.370 nan 0.000 0.570 261 V N 2.530 122.318 119.914 -0.210 0.000 3.214 261 V HA 0.185 4.302 4.120 -0.004 0.000 0.330 261 V C 1.722 177.567 176.094 -0.416 0.000 1.403 261 V CA -0.011 62.060 62.300 -0.380 0.000 1.143 261 V CB -0.409 30.959 31.823 -0.757 0.000 1.098 261 V HN 0.628 nan 8.190 nan 0.000 0.463 262 H N -0.511 118.187 119.070 -0.620 0.000 2.491 262 H HA -0.106 4.447 4.556 -0.004 0.000 0.290 262 H C 1.650 176.558 175.328 -0.700 0.000 1.050 262 H CA 1.764 57.186 56.048 -1.043 0.000 1.309 262 H CB -0.456 28.251 29.762 -1.758 0.000 1.392 262 H HN 0.500 nan 8.280 nan 0.000 0.554 263 Y N 1.536 121.410 120.300 -0.710 0.000 2.163 263 Y HA -0.048 4.499 4.550 -0.004 0.000 0.288 263 Y C 3.154 178.967 175.900 -0.145 0.000 1.136 263 Y CA 1.312 59.144 58.100 -0.446 0.000 1.147 263 Y CB -0.482 37.774 38.460 -0.340 0.000 0.987 263 Y HN 0.346 nan 8.280 nan 0.000 0.509 264 G N -0.549 108.268 108.800 0.027 0.000 2.408 264 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.217 264 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.217 264 G C 1.869 176.870 174.900 0.167 0.000 1.150 264 G CA 0.841 46.036 45.100 0.158 0.000 0.776 264 G HN 0.461 nan 8.290 nan 0.000 0.542 265 A N 1.695 124.608 122.820 0.156 0.000 1.902 265 A HA -0.067 4.251 4.320 -0.004 0.000 0.217 265 A C 2.243 179.898 177.584 0.119 0.000 1.181 265 A CA 2.017 54.193 52.037 0.231 0.000 0.623 265 A CB -0.459 18.717 19.000 0.293 0.000 0.818 265 A HN 0.609 nan 8.150 nan 0.000 0.443 266 E N -0.199 120.093 120.200 0.153 0.000 2.152 266 E HA -0.112 4.236 4.350 -0.004 0.000 0.192 266 E C 2.021 178.676 176.600 0.091 0.000 0.983 266 E CA 0.989 57.513 56.400 0.207 0.000 0.818 266 E CB -0.462 29.482 29.700 0.407 0.000 0.758 266 E HN 0.564 nan 8.360 nan 0.000 0.467 267 L N 0.755 122.038 121.223 0.100 0.000 2.017 267 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 267 L C 2.557 179.433 176.870 0.010 0.000 1.073 267 L CA 1.117 56.034 54.840 0.129 0.000 0.745 267 L CB -0.118 42.106 42.059 0.275 0.000 0.894 267 L HN 0.213 nan 8.230 nan 0.000 0.432 268 L N -0.692 120.491 121.223 -0.066 0.000 2.056 268 L HA -0.249 4.089 4.340 -0.004 0.000 0.207 268 L C 2.495 179.203 176.870 -0.271 0.000 1.078 268 L CA 1.077 55.779 54.840 -0.230 0.000 0.749 268 L CB -0.411 41.373 42.059 -0.458 0.000 0.901 268 L HN 0.318 nan 8.230 nan 0.000 0.433 269 L N -0.540 120.505 121.223 -0.297 0.000 2.131 269 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 269 L C 2.841 179.553 176.870 -0.263 0.000 1.092 269 L CA 0.995 55.560 54.840 -0.459 0.000 0.759 269 L CB -0.634 40.808 42.059 -1.028 0.000 0.903 269 L HN 0.247 nan 8.230 nan 0.000 0.435 270 A N 0.137 122.887 122.820 -0.118 0.000 1.877 270 A HA -0.200 4.117 4.320 -0.004 0.000 0.216 270 A C 2.323 179.717 177.584 -0.317 0.000 1.186 270 A CA 1.518 53.574 52.037 0.032 0.000 0.620 270 A CB -0.289 18.785 19.000 0.122 0.000 0.822 270 A HN 0.297 nan 8.150 nan 0.000 0.443 271 K N -0.473 119.529 120.400 -0.663 0.000 2.097 271 K HA 0.004 4.322 4.320 -0.004 0.000 0.205 271 K C 1.825 178.318 176.600 -0.178 0.000 1.050 271 K CA 1.193 56.989 56.287 -0.819 0.000 0.938 271 K CB -0.332 31.698 32.500 -0.784 0.000 0.718 271 K HN 0.464 nan 8.250 nan 0.000 0.442 272 L N 0.495 121.642 121.223 -0.126 0.000 2.179 272 L HA -0.103 4.235 4.340 -0.004 0.000 0.208 272 L C 2.494 179.395 176.870 0.052 0.000 1.096 272 L CA 1.434 56.267 54.840 -0.012 0.000 0.779 272 L CB -0.335 41.691 42.059 -0.054 0.000 0.922 272 L HN 0.338 nan 8.230 nan 0.000 0.443 273 T N -5.897 108.701 114.554 0.072 0.000 2.971 273 T HA 0.078 4.426 4.350 -0.004 0.000 0.252 273 T C 1.074 175.896 174.700 0.204 0.000 1.022 273 T CA 0.350 62.529 62.100 0.132 0.000 0.980 273 T CB 0.091 69.058 68.868 0.165 0.000 1.044 273 T HN 0.200 nan 8.240 nan 0.000 0.501 274 N N 1.030 119.903 118.700 0.289 0.000 2.753 274 N HA -0.168 4.569 4.740 -0.004 0.000 0.251 274 N C -0.734 174.948 175.510 0.287 0.000 1.097 274 N CA 0.729 54.013 53.050 0.390 0.000 0.786 274 N CB -1.530 37.153 38.487 0.326 0.000 1.137 274 N HN 0.662 nan 8.380 nan 0.000 0.566 275 K N 0.199 120.755 120.400 0.259 0.000 2.350 275 K HA 0.009 4.327 4.320 -0.004 0.000 0.279 275 K C 1.167 177.814 176.600 0.078 0.000 1.027 275 K CA -0.229 56.123 56.287 0.108 0.000 0.969 275 K CB 0.776 33.262 32.500 -0.022 0.000 0.954 275 K HN 0.159 nan 8.250 nan 0.000 0.474 276 Q N 2.371 122.184 119.800 0.021 0.000 2.135 276 Q HA -0.180 4.157 4.340 -0.004 0.000 0.204 276 Q C 1.643 177.626 176.000 -0.027 0.000 0.981 276 Q CA 1.367 57.191 55.803 0.035 0.000 0.856 276 Q CB -0.133 28.613 28.738 0.013 0.000 0.902 276 Q HN 0.663 nan 8.270 nan 0.000 0.425 277 L N -0.545 120.560 121.223 -0.198 0.000 2.013 277 L HA -0.216 4.122 4.340 -0.004 0.000 0.212 277 L C 1.647 178.423 176.870 -0.157 0.000 1.073 277 L CA 1.955 56.633 54.840 -0.270 0.000 0.753 277 L CB -0.825 40.924 42.059 -0.517 0.000 0.890 277 L HN 0.313 nan 8.230 nan 0.000 0.432 278 Y N -0.052 120.302 120.300 0.091 0.000 2.263 278 Y HA -0.112 4.436 4.550 -0.004 0.000 0.292 278 Y C 2.478 178.470 175.900 0.154 0.000 1.130 278 Y CA 1.203 59.378 58.100 0.124 0.000 1.179 278 Y CB -0.874 37.651 38.460 0.108 0.000 0.998 278 Y HN 0.194 nan 8.280 nan 0.000 0.532 279 K N 0.059 120.661 120.400 0.336 0.000 2.057 279 K HA -0.164 4.154 4.320 -0.004 0.000 0.207 279 K C 1.572 178.311 176.600 0.231 0.000 1.049 279 K CA 1.676 58.191 56.287 0.381 0.000 0.931 279 K CB -0.223 32.551 32.500 0.456 0.000 0.714 279 K HN 0.194 nan 8.250 nan 0.000 0.440 280 D N 0.369 120.864 120.400 0.159 0.000 2.117 280 D HA -0.098 4.540 4.640 -0.004 0.000 0.197 280 D C 1.971 178.321 176.300 0.083 0.000 0.987 280 D CA 1.153 55.212 54.000 0.098 0.000 0.829 280 D CB -0.177 40.653 40.800 0.050 0.000 0.961 280 D HN 0.016 nan 8.370 nan 0.000 0.460 281 S N 0.354 116.126 115.700 0.121 0.000 2.355 281 S HA -0.124 4.344 4.470 -0.004 0.000 0.222 281 S C 1.940 176.625 174.600 0.141 0.000 1.031 281 S CA 0.355 58.648 58.200 0.155 0.000 0.993 281 S CB -0.113 63.241 63.200 0.258 0.000 0.859 281 S HN 0.178 nan 8.310 nan 0.000 0.453 282 I N 2.044 122.666 120.570 0.087 0.000 2.353 282 I HA -0.074 4.094 4.170 -0.004 0.000 0.248 282 I C 2.007 178.049 176.117 -0.125 0.000 1.119 282 I CA 1.338 62.617 61.300 -0.035 0.000 1.417 282 I CB -0.382 37.503 38.000 -0.192 0.000 1.078 282 I HN 0.222 nan 8.210 nan 0.000 0.421 283 E N -0.288 119.857 120.200 -0.091 0.000 2.204 283 E HA -0.239 4.109 4.350 -0.004 0.000 0.194 283 E C 2.167 178.828 176.600 0.101 0.000 0.989 283 E CA 1.251 57.673 56.400 0.037 0.000 0.824 283 E CB -0.201 29.602 29.700 0.172 0.000 0.756 283 E HN 0.536 nan 8.360 nan 0.000 0.477 284 M N 1.201 120.834 119.600 0.056 0.000 2.132 284 M HA -0.183 4.294 4.480 -0.004 0.000 0.263 284 M C 2.152 178.560 176.300 0.179 0.000 1.065 284 M CA 1.345 56.634 55.300 -0.017 0.000 1.122 284 M CB -0.078 32.376 32.600 -0.243 0.000 1.365 284 M HN 0.032 nan 8.290 nan 0.000 0.411 285 N N 0.415 119.279 118.700 0.273 0.000 2.058 285 N HA -0.172 4.566 4.740 -0.004 0.000 0.191 285 N C 1.714 177.436 175.510 0.353 0.000 1.037 285 N CA 1.548 54.856 53.050 0.429 0.000 0.848 285 N CB -0.186 38.533 38.487 0.386 0.000 1.021 285 N HN 0.402 nan 8.380 nan 0.000 0.422 286 L N 0.683 121.943 121.223 0.061 0.000 2.131 286 L HA -0.146 4.191 4.340 -0.004 0.000 0.210 286 L C 1.870 178.783 176.870 0.072 0.000 1.092 286 L CA 0.958 55.701 54.840 -0.162 0.000 0.759 286 L CB -0.478 41.150 42.059 -0.719 0.000 0.903 286 L HN 0.157 nan 8.230 nan 0.000 0.435 287 D N -0.109 120.431 120.400 0.235 0.000 2.097 287 D HA -0.207 4.430 4.640 -0.004 0.000 0.197 287 D C 1.922 178.377 176.300 0.258 0.000 0.984 287 D CA 1.106 55.268 54.000 0.271 0.000 0.826 287 D CB -0.259 40.676 40.800 0.225 0.000 0.973 287 D HN 0.228 nan 8.370 nan 0.000 0.460 288 F N -0.264 119.806 119.950 0.200 0.000 2.154 288 F HA -0.218 4.307 4.527 -0.004 0.000 0.301 288 F C 1.707 177.541 175.800 0.056 0.000 1.087 288 F CA 1.351 59.462 58.000 0.184 0.000 1.274 288 F CB -0.176 39.022 39.000 0.331 0.000 1.009 288 F HN -0.042 nan 8.300 nan 0.000 0.485 289 W N 0.625 121.902 121.300 -0.038 0.000 2.800 289 W HA 0.020 4.678 4.660 -0.004 0.000 0.249 289 W C 2.224 178.594 176.519 -0.248 0.000 1.294 289 W CA 1.448 58.651 57.345 -0.237 0.000 1.402 289 W CB -0.323 28.919 29.460 -0.362 0.000 1.126 289 W HN 0.126 nan 8.180 nan 0.000 0.652 290 T N -5.790 108.769 114.554 0.008 0.000 3.409 290 T HA 0.001 4.349 4.350 -0.004 0.000 0.188 290 T C 1.798 176.516 174.700 0.030 0.000 0.929 290 T CA 1.176 63.300 62.100 0.039 0.000 1.184 290 T CB -0.666 68.231 68.868 0.050 0.000 1.570 290 T HN -0.072 nan 8.240 nan 0.000 0.367 291 T N -0.374 114.212 114.554 0.054 0.000 2.951 291 T HA 0.445 4.793 4.350 -0.004 0.000 0.268 291 T C 1.389 176.092 174.700 0.004 0.000 1.073 291 T CA 0.750 62.862 62.100 0.020 0.000 1.134 291 T CB -1.091 67.803 68.868 0.045 0.000 0.884 291 T HN 1.659 nan 8.240 nan 0.000 0.479 292 G N -0.238 108.579 108.800 0.028 0.000 2.612 292 G HA2 0.220 4.177 3.960 -0.004 0.000 0.686 292 G HA3 0.220 4.177 3.960 -0.004 0.000 0.686 292 G C -1.115 173.858 174.900 0.120 0.000 1.274 292 G CA -0.492 44.627 45.100 0.033 0.000 0.849 292 G HN 1.176 nan 8.290 nan 0.000 0.595 293 V N 0.921 120.952 119.914 0.195 0.000 2.969 293 V HA 0.682 4.799 4.120 -0.004 0.000 0.304 293 V C 0.377 176.576 176.094 0.176 0.000 1.192 293 V CA 0.208 62.607 62.300 0.165 0.000 0.962 293 V CB 1.707 33.618 31.823 0.146 0.000 1.045 293 V HN 1.694 nan 8.190 nan 0.000 0.428 294 N N 4.292 123.056 118.700 0.106 0.000 2.714 294 N HA -0.209 4.529 4.740 -0.004 0.000 0.252 294 N C 1.062 176.647 175.510 0.125 0.000 1.014 294 N CA 1.778 54.889 53.050 0.102 0.000 0.735 294 N CB -0.999 37.547 38.487 0.098 0.000 0.924 294 N HN 1.896 nan 8.380 nan 0.000 0.540 295 G N -1.629 107.235 108.800 0.107 0.000 2.168 295 G HA2 -0.352 3.605 3.960 -0.004 0.000 0.263 295 G HA3 -0.352 3.605 3.960 -0.004 0.000 0.263 295 G C 0.271 175.247 174.900 0.126 0.000 0.977 295 G CA 1.305 46.462 45.100 0.096 0.000 0.659 295 G HN 1.107 nan 8.290 nan 0.000 0.533 296 T N -2.883 111.791 114.554 0.201 0.000 2.912 296 T HA 0.796 5.143 4.350 -0.004 0.000 0.288 296 T C -0.481 174.342 174.700 0.206 0.000 1.030 296 T CA -0.292 61.977 62.100 0.281 0.000 1.020 296 T CB 2.958 72.105 68.868 0.465 0.000 1.056 296 T HN 0.861 nan 8.240 nan 0.000 0.480 297 R N 1.359 121.824 120.500 -0.059 0.000 2.604 297 R HA 0.516 4.854 4.340 -0.004 0.000 0.261 297 R C -1.323 174.424 176.300 -0.923 0.000 1.080 297 R CA -0.768 54.974 56.100 -0.598 0.000 0.917 297 R CB 2.185 32.340 30.300 -0.242 0.000 1.252 297 R HN 0.697 nan 8.270 nan 0.000 0.456 298 V N 2.933 121.912 119.914 -1.560 0.000 2.872 298 V HA 0.116 4.234 4.120 -0.004 0.000 0.307 298 V C 0.000 175.857 176.094 -0.395 0.000 1.072 298 V CA 0.563 62.237 62.300 -1.043 0.000 1.148 298 V CB 1.454 32.436 31.823 -1.402 0.000 0.954 298 V HN 0.891 nan 8.190 nan 0.000 0.490 299 S N 4.871 120.442 115.700 -0.215 0.000 2.579 299 S HA 0.352 4.820 4.470 -0.004 0.000 0.275 299 S C -0.907 173.680 174.600 -0.023 0.000 1.345 299 S CA 0.202 58.386 58.200 -0.027 0.000 1.031 299 S CB 0.346 63.586 63.200 0.067 0.000 0.892 299 S HN 0.614 nan 8.310 nan 0.000 0.529 300 Y N 0.525 120.787 120.300 -0.063 0.000 2.425 300 Y HA 0.353 4.901 4.550 -0.004 0.000 0.344 300 Y C 0.931 176.798 175.900 -0.055 0.000 0.969 300 Y CA -0.773 57.309 58.100 -0.031 0.000 1.052 300 Y CB 1.556 40.005 38.460 -0.018 0.000 1.215 300 Y HN 0.738 nan 8.280 nan 0.000 0.451 301 T N 0.058 114.639 114.554 0.044 0.000 2.828 301 T HA 0.227 4.574 4.350 -0.004 0.000 0.290 301 T C -2.022 172.725 174.700 0.079 0.000 1.019 301 T CA -1.683 60.406 62.100 -0.020 0.000 1.031 301 T CB 1.299 70.132 68.868 -0.060 0.000 1.001 301 T HN 0.361 nan 8.240 nan 0.000 0.531 302 P HA -0.025 nan 4.420 nan 0.000 0.218 302 P C 0.884 178.259 177.300 0.125 0.000 1.148 302 P CA 1.172 64.315 63.100 0.072 0.000 0.822 302 P CB 0.049 31.774 31.700 0.042 0.000 0.784 303 K N -1.666 118.843 120.400 0.183 0.000 2.437 303 K HA 0.282 4.600 4.320 -0.004 0.000 0.198 303 K C 0.961 177.779 176.600 0.362 0.000 1.024 303 K CA 0.559 57.003 56.287 0.262 0.000 1.148 303 K CB -0.234 32.445 32.500 0.297 0.000 0.860 303 K HN 0.125 nan 8.250 nan 0.000 0.515 304 G N 1.433 110.411 108.800 0.297 0.000 2.176 304 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.232 304 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.232 304 G C -0.314 174.720 174.900 0.222 0.000 0.986 304 G CA -0.382 44.925 45.100 0.345 0.000 0.643 304 G HN 0.225 nan 8.290 nan 0.000 0.522 305 L N 1.897 123.038 121.223 -0.136 0.000 2.319 305 L HA 0.797 5.135 4.340 -0.004 0.000 0.280 305 L C 0.796 177.398 176.870 -0.447 0.000 1.099 305 L CA -0.148 54.382 54.840 -0.516 0.000 0.828 305 L CB 0.775 42.221 42.059 -1.023 0.000 1.150 305 L HN 0.812 nan 8.230 nan 0.000 0.442 306 A N 5.557 128.041 122.820 -0.560 0.000 2.438 306 A HA 0.163 4.481 4.320 -0.004 0.000 0.280 306 A C -0.947 176.471 177.584 -0.277 0.000 1.160 306 A CA -0.223 51.337 52.037 -0.795 0.000 0.821 306 A CB -0.681 18.222 19.000 -0.161 0.000 1.101 306 A HN 0.834 nan 8.150 nan 0.000 0.515 307 W N 3.949 124.953 121.300 -0.493 0.000 2.294 307 W HA 0.483 5.141 4.660 -0.004 0.000 0.314 307 W C 0.329 176.657 176.519 -0.319 0.000 1.044 307 W CA -0.537 56.622 57.345 -0.309 0.000 1.284 307 W CB 1.414 30.730 29.460 -0.241 0.000 1.231 307 W HN 0.601 nan 8.180 nan 0.000 0.419 308 L N 6.015 126.903 121.223 -0.558 0.000 2.316 308 L HA 0.459 4.796 4.340 -0.004 0.000 0.207 308 L C -0.528 175.971 176.870 -0.618 0.000 1.070 308 L CA 1.015 55.473 54.840 -0.637 0.000 0.820 308 L CB -0.211 41.380 42.059 -0.781 0.000 0.992 308 L HN 0.292 nan 8.230 nan 0.000 0.466 309 F N -1.667 117.592 119.950 -1.151 0.000 2.693 309 F HA 0.209 4.734 4.527 -0.004 0.000 0.309 309 F C 0.852 176.095 175.800 -0.929 0.000 1.129 309 F CA -0.766 56.776 58.000 -0.764 0.000 0.948 309 F CB 0.922 39.757 39.000 -0.275 0.000 1.315 309 F HN -0.038 nan 8.300 nan 0.000 0.447 310 Q N 1.605 120.904 119.800 -0.835 0.000 2.124 310 Q HA -0.092 4.246 4.340 -0.004 0.000 0.202 310 Q C -0.572 175.227 176.000 -0.334 0.000 0.977 310 Q CA 1.553 57.129 55.803 -0.380 0.000 0.850 310 Q CB -0.035 28.566 28.738 -0.228 0.000 0.901 310 Q HN 0.535 nan 8.270 nan 0.000 0.429 311 W N 0.300 121.222 121.300 -0.630 0.000 2.338 311 W HA 0.455 5.112 4.660 -0.003 0.000 0.307 311 W C 0.756 177.272 176.519 -0.005 0.000 1.167 311 W CA 0.262 57.519 57.345 -0.147 0.000 1.208 311 W CB 1.029 30.524 29.460 0.058 0.000 1.228 311 W HN 0.305 nan 8.180 nan 0.000 0.499 312 G N 2.069 110.910 108.800 0.069 0.000 2.350 312 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.298 312 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.298 312 G C 1.058 175.784 174.900 -0.291 0.000 1.037 312 G CA 0.554 45.437 45.100 -0.362 0.000 1.074 312 G HN 0.694 nan 8.290 nan 0.000 0.511 313 S N -0.879 114.662 115.700 -0.265 0.000 2.382 313 S HA -0.031 4.436 4.470 -0.004 0.000 0.228 313 S C 2.307 176.733 174.600 -0.290 0.000 1.027 313 S CA 1.311 59.311 58.200 -0.332 0.000 0.991 313 S CB -0.151 62.787 63.200 -0.437 0.000 0.823 313 S HN 0.507 nan 8.310 nan 0.000 0.469 314 L N 1.272 122.282 121.223 -0.355 0.000 2.093 314 L HA -0.003 4.334 4.340 -0.004 0.000 0.208 314 L C 3.185 179.846 176.870 -0.349 0.000 1.085 314 L CA 1.180 55.796 54.840 -0.372 0.000 0.755 314 L CB -0.502 41.292 42.059 -0.442 0.000 0.904 314 L HN 0.338 nan 8.230 nan 0.000 0.435 315 R N -0.106 120.130 120.500 -0.440 0.000 2.083 315 R HA -0.209 4.128 4.340 -0.004 0.000 0.237 315 R C 2.166 178.305 176.300 -0.268 0.000 1.137 315 R CA 1.832 57.704 56.100 -0.380 0.000 0.951 315 R CB -0.555 29.372 30.300 -0.621 0.000 0.851 315 R HN 0.444 nan 8.270 nan 0.000 0.434 316 H N 0.083 119.041 119.070 -0.186 0.000 2.326 316 H HA 0.004 4.558 4.556 -0.004 0.000 0.301 316 H C 2.005 177.184 175.328 -0.248 0.000 1.081 316 H CA 1.618 57.553 56.048 -0.188 0.000 1.334 316 H CB -0.330 29.330 29.762 -0.169 0.000 1.385 316 H HN 0.399 nan 8.280 nan 0.000 0.504 317 A N 0.809 123.602 122.820 -0.045 0.000 1.877 317 A HA -0.175 4.142 4.320 -0.004 0.000 0.216 317 A C 2.661 180.137 177.584 -0.179 0.000 1.186 317 A CA 2.541 54.527 52.037 -0.084 0.000 0.620 317 A CB -0.971 17.975 19.000 -0.089 0.000 0.822 317 A HN 0.591 nan 8.150 nan 0.000 0.443 318 T N -3.738 110.737 114.554 -0.132 0.000 2.995 318 T HA -0.072 4.276 4.350 -0.004 0.000 0.269 318 T C 1.698 176.422 174.700 0.040 0.000 1.091 318 T CA 1.864 63.948 62.100 -0.027 0.000 1.128 318 T CB -0.672 68.232 68.868 0.060 0.000 0.891 318 T HN 0.308 nan 8.240 nan 0.000 0.492 319 T N 1.783 116.339 114.554 0.004 0.000 2.812 319 T HA -0.023 4.324 4.350 -0.004 0.000 0.264 319 T C 2.149 176.854 174.700 0.008 0.000 1.042 319 T CA 0.826 62.977 62.100 0.086 0.000 1.140 319 T CB -0.216 68.714 68.868 0.103 0.000 0.870 319 T HN 0.285 nan 8.240 nan 0.000 0.445 320 Q N 0.891 120.558 119.800 -0.221 0.000 2.167 320 Q HA 0.084 4.421 4.340 -0.004 0.000 0.202 320 Q C 2.659 178.668 176.000 0.015 0.000 0.970 320 Q CA 1.243 56.849 55.803 -0.328 0.000 0.855 320 Q CB -0.627 27.553 28.738 -0.929 0.000 0.911 320 Q HN 0.564 nan 8.270 nan 0.000 0.438 321 A N 0.535 123.345 122.820 -0.016 0.000 1.902 321 A HA -0.191 4.127 4.320 -0.004 0.000 0.217 321 A C 1.912 179.548 177.584 0.086 0.000 1.181 321 A CA 1.343 53.352 52.037 -0.046 0.000 0.623 321 A CB -0.791 18.096 19.000 -0.187 0.000 0.818 321 A HN 0.365 nan 8.150 nan 0.000 0.443 322 F N 0.346 120.262 119.950 -0.057 0.000 2.102 322 F HA -0.118 4.407 4.527 -0.004 0.000 0.298 322 F C 1.751 177.488 175.800 -0.104 0.000 1.105 322 F CA 1.556 59.505 58.000 -0.084 0.000 1.239 322 F CB -0.574 38.367 39.000 -0.099 0.000 0.991 322 F HN 0.124 nan 8.300 nan 0.000 0.474 323 L N 0.615 121.664 121.223 -0.289 0.000 2.046 323 L HA -0.129 4.208 4.340 -0.004 0.000 0.208 323 L C 2.769 179.534 176.870 -0.174 0.000 1.077 323 L CA 1.902 56.539 54.840 -0.339 0.000 0.747 323 L CB -1.566 40.417 42.059 -0.126 0.000 0.896 323 L HN 0.246 nan 8.230 nan 0.000 0.432 324 A N -0.535 122.238 122.820 -0.078 0.000 1.902 324 A HA -0.115 4.203 4.320 -0.004 0.000 0.217 324 A C 2.431 180.078 177.584 0.105 0.000 1.181 324 A CA 1.713 53.743 52.037 -0.013 0.000 0.623 324 A CB -1.356 17.751 19.000 0.178 0.000 0.818 324 A HN 0.440 nan 8.150 nan 0.000 0.443 325 G N -0.583 108.245 108.800 0.046 0.000 2.421 325 G HA2 -0.096 3.862 3.960 -0.004 0.000 0.216 325 G HA3 -0.096 3.862 3.960 -0.004 0.000 0.216 325 G C 1.523 176.429 174.900 0.010 0.000 1.171 325 G CA 1.220 46.351 45.100 0.051 0.000 0.775 325 G HN 0.308 nan 8.290 nan 0.000 0.543 326 V N -0.242 119.578 119.914 -0.157 0.000 2.261 326 V HA -0.219 3.899 4.120 -0.004 0.000 0.246 326 V C 2.287 178.446 176.094 0.109 0.000 1.047 326 V CA 1.918 64.147 62.300 -0.119 0.000 1.015 326 V CB -0.724 30.870 31.823 -0.381 0.000 0.642 326 V HN 0.476 nan 8.190 nan 0.000 0.446 327 Y N 0.975 121.308 120.300 0.056 0.000 2.181 327 Y HA -0.186 4.362 4.550 -0.004 0.000 0.288 327 Y C 2.410 178.509 175.900 0.331 0.000 1.146 327 Y CA 1.494 59.725 58.100 0.219 0.000 1.164 327 Y CB -0.348 38.215 38.460 0.171 0.000 0.982 327 Y HN 0.175 nan 8.280 nan 0.000 0.515 328 A N 0.038 123.063 122.820 0.342 0.000 2.024 328 A HA -0.209 4.109 4.320 -0.004 0.000 0.220 328 A C 1.965 179.630 177.584 0.135 0.000 1.164 328 A CA 1.934 54.145 52.037 0.289 0.000 0.643 328 A CB -0.573 18.618 19.000 0.318 0.000 0.806 328 A HN 0.643 nan 8.150 nan 0.000 0.451 329 E N -2.261 118.015 120.200 0.127 0.000 2.371 329 E HA -0.083 4.265 4.350 -0.004 0.000 0.194 329 E C 0.104 176.781 176.600 0.129 0.000 1.012 329 E CA -0.306 56.155 56.400 0.101 0.000 0.860 329 E CB 0.038 29.795 29.700 0.095 0.000 0.811 329 E HN 0.735 nan 8.360 nan 0.000 0.502 330 W N 1.967 123.206 121.300 -0.102 0.000 2.266 330 W HA 0.125 4.783 4.660 -0.004 0.000 0.317 330 W C 1.252 177.691 176.519 -0.134 0.000 1.310 330 W CA 0.359 57.628 57.345 -0.126 0.000 1.207 330 W CB 0.475 29.810 29.460 -0.209 0.000 1.199 330 W HN -0.018 nan 8.180 nan 0.000 0.544 331 E N 3.232 123.118 120.200 -0.524 0.000 2.267 331 E HA -0.112 4.236 4.350 -0.004 0.000 0.197 331 E C 1.821 177.886 176.600 -0.892 0.000 0.998 331 E CA 1.569 57.631 56.400 -0.563 0.000 0.830 331 E CB -0.821 28.654 29.700 -0.376 0.000 0.751 331 E HN 0.778 nan 8.360 nan 0.000 0.491 332 G N -0.788 106.846 108.800 -1.944 0.000 2.650 332 G HA2 0.059 4.017 3.960 -0.004 0.000 0.214 332 G HA3 0.059 4.017 3.960 -0.004 0.000 0.214 332 G C 0.955 175.365 174.900 -0.818 0.000 1.136 332 G CA 0.541 44.539 45.100 -1.836 0.000 0.789 332 G HN 0.615 nan 8.290 nan 0.000 0.536 333 C N 2.292 121.251 119.300 -0.569 0.000 2.653 333 C HA 0.418 4.876 4.460 -0.004 0.000 0.421 333 C C 1.215 176.181 174.990 -0.040 0.000 1.334 333 C CA -0.462 58.465 59.018 -0.152 0.000 1.885 333 C CB -0.681 26.972 27.740 -0.146 0.000 2.645 333 C HN 0.330 nan 8.230 nan 0.000 0.601 334 T N 10.131 124.747 114.554 0.104 0.000 2.822 334 T HA 0.036 4.384 4.350 -0.004 0.000 0.288 334 T C -1.361 173.322 174.700 -0.028 0.000 0.991 334 T CA 0.046 62.165 62.100 0.032 0.000 1.176 334 T CB 0.496 69.403 68.868 0.065 0.000 0.951 334 T HN 0.692 nan 8.240 nan 0.000 0.526 335 P HA -0.194 nan 4.420 nan 0.000 0.216 335 P C 1.826 179.090 177.300 -0.060 0.000 1.157 335 P CA 1.302 64.368 63.100 -0.057 0.000 0.880 335 P CB -0.025 31.644 31.700 -0.051 0.000 0.791 336 S N -0.974 114.691 115.700 -0.058 0.000 2.442 336 S HA -0.117 4.350 4.470 -0.004 0.000 0.236 336 S C 1.608 176.139 174.600 -0.115 0.000 1.007 336 S CA 1.045 59.206 58.200 -0.065 0.000 0.965 336 S CB -0.838 62.334 63.200 -0.047 0.000 0.773 336 S HN 0.227 nan 8.310 nan 0.000 0.504 337 K N 0.522 120.809 120.400 -0.189 0.000 2.379 337 K HA 0.253 4.571 4.320 -0.004 0.000 0.194 337 K C 1.736 178.067 176.600 -0.447 0.000 1.031 337 K CA 0.403 56.428 56.287 -0.438 0.000 1.037 337 K CB -0.059 32.026 32.500 -0.693 0.000 0.824 337 K HN 0.205 nan 8.250 nan 0.000 0.516 338 V N 1.373 121.183 119.914 -0.173 0.000 2.252 338 V HA -0.309 3.808 4.120 -0.004 0.000 0.249 338 V C 2.023 178.130 176.094 0.023 0.000 1.056 338 V CA 2.097 64.382 62.300 -0.025 0.000 1.022 338 V CB -0.435 31.388 31.823 -0.001 0.000 0.641 338 V HN 0.270 nan 8.190 nan 0.000 0.445 339 S N -0.473 115.226 115.700 -0.003 0.000 2.382 339 S HA -0.144 4.324 4.470 -0.004 0.000 0.228 339 S C 1.967 176.612 174.600 0.075 0.000 1.027 339 S CA 1.392 59.616 58.200 0.039 0.000 0.991 339 S CB -0.174 63.039 63.200 0.021 0.000 0.823 339 S HN 0.389 nan 8.310 nan 0.000 0.469 340 V N 0.876 120.803 119.914 0.021 0.000 2.295 340 V HA -0.171 3.947 4.120 -0.004 0.000 0.246 340 V C 2.080 178.347 176.094 0.289 0.000 1.049 340 V CA 1.566 63.917 62.300 0.086 0.000 1.024 340 V CB -0.834 30.969 31.823 -0.034 0.000 0.648 340 V HN 0.441 nan 8.190 nan 0.000 0.447 341 Y N 0.800 121.203 120.300 0.171 0.000 2.242 341 Y HA -0.113 4.434 4.550 -0.004 0.000 0.291 341 Y C 2.435 178.491 175.900 0.259 0.000 1.137 341 Y CA 0.756 58.992 58.100 0.227 0.000 1.181 341 Y CB -0.862 37.726 38.460 0.213 0.000 0.989 341 Y HN 0.274 nan 8.280 nan 0.000 0.527 342 K N -0.176 120.425 120.400 0.335 0.000 2.097 342 K HA -0.141 4.177 4.320 -0.004 0.000 0.205 342 K C 1.561 178.283 176.600 0.204 0.000 1.050 342 K CA 1.363 57.783 56.287 0.222 0.000 0.938 342 K CB -0.120 32.467 32.500 0.144 0.000 0.718 342 K HN 0.180 nan 8.250 nan 0.000 0.442 343 D N 0.453 120.986 120.400 0.222 0.000 2.144 343 D HA -0.158 4.480 4.640 -0.004 0.000 0.199 343 D C 1.581 178.037 176.300 0.260 0.000 0.984 343 D CA 0.834 54.956 54.000 0.204 0.000 0.834 343 D CB -0.164 40.748 40.800 0.186 0.000 0.955 343 D HN 0.077 nan 8.370 nan 0.000 0.465 344 F N 1.485 121.546 119.950 0.185 0.000 2.102 344 F HA -0.157 4.368 4.527 -0.004 0.000 0.298 344 F C 2.063 177.958 175.800 0.159 0.000 1.105 344 F CA 0.807 58.928 58.000 0.203 0.000 1.239 344 F CB -0.476 38.668 39.000 0.241 0.000 0.991 344 F HN -0.065 nan 8.300 nan 0.000 0.474 345 L N 1.208 122.477 121.223 0.078 0.000 2.012 345 L HA -0.215 4.123 4.340 -0.004 0.000 0.210 345 L C 2.426 179.253 176.870 -0.072 0.000 1.073 345 L CA 2.498 57.299 54.840 -0.065 0.000 0.748 345 L CB -1.211 40.886 42.059 0.063 0.000 0.891 345 L HN 0.286 nan 8.230 nan 0.000 0.431 346 K N -1.104 119.304 120.400 0.014 0.000 2.057 346 K HA -0.136 4.182 4.320 -0.004 0.000 0.206 346 K C 2.207 178.859 176.600 0.086 0.000 1.050 346 K CA 1.438 57.752 56.287 0.045 0.000 0.935 346 K CB -0.202 32.347 32.500 0.083 0.000 0.715 346 K HN 0.404 nan 8.250 nan 0.000 0.439 347 S N 0.701 116.451 115.700 0.084 0.000 2.359 347 S HA -0.149 4.319 4.470 -0.004 0.000 0.224 347 S C 1.906 176.555 174.600 0.082 0.000 1.035 347 S CA 1.310 59.585 58.200 0.125 0.000 1.018 347 S CB -0.164 63.141 63.200 0.175 0.000 0.876 347 S HN 0.371 nan 8.310 nan 0.000 0.448 348 Q N 0.385 120.126 119.800 -0.099 0.000 2.079 348 Q HA 0.055 4.393 4.340 -0.004 0.000 0.200 348 Q C 2.197 178.195 176.000 -0.004 0.000 0.974 348 Q CA 0.826 56.543 55.803 -0.143 0.000 0.840 348 Q CB -0.497 27.963 28.738 -0.463 0.000 0.898 348 Q HN 0.452 nan 8.270 nan 0.000 0.430 349 I N 1.481 122.066 120.570 0.024 0.000 2.252 349 I HA -0.208 3.960 4.170 -0.004 0.000 0.245 349 I C 1.393 177.601 176.117 0.152 0.000 1.102 349 I CA 1.206 62.593 61.300 0.145 0.000 1.385 349 I CB -0.907 37.174 38.000 0.135 0.000 1.064 349 I HN 0.125 nan 8.210 nan 0.000 0.414 350 D N -0.249 120.235 120.400 0.140 0.000 2.178 350 D HA -0.223 4.414 4.640 -0.004 0.000 0.202 350 D C 2.035 178.313 176.300 -0.037 0.000 0.974 350 D CA 0.937 54.947 54.000 0.017 0.000 0.841 350 D CB -0.311 40.624 40.800 0.225 0.000 0.953 350 D HN 0.329 nan 8.370 nan 0.000 0.478 351 Y N 1.417 121.713 120.300 -0.007 0.000 2.200 351 Y HA -0.135 4.413 4.550 -0.004 0.000 0.290 351 Y C 2.236 178.166 175.900 0.050 0.000 1.137 351 Y CA 1.561 59.677 58.100 0.026 0.000 1.163 351 Y CB -0.345 38.119 38.460 0.005 0.000 0.988 351 Y HN -0.047 nan 8.280 nan 0.000 0.518 352 A N -0.053 122.908 122.820 0.235 0.000 1.933 352 A HA -0.119 4.198 4.320 -0.004 0.000 0.218 352 A C 2.180 179.848 177.584 0.139 0.000 1.175 352 A CA 1.787 53.918 52.037 0.158 0.000 0.628 352 A CB -0.949 18.035 19.000 -0.027 0.000 0.814 352 A HN 0.537 nan 8.150 nan 0.000 0.444 353 L N -2.425 118.792 121.223 -0.009 0.000 2.375 353 L HA 0.207 4.544 4.340 -0.004 0.000 0.215 353 L C 1.677 178.420 176.870 -0.212 0.000 1.108 353 L CA 0.847 55.631 54.840 -0.093 0.000 0.830 353 L CB 0.032 41.943 42.059 -0.248 0.000 0.959 353 L HN 0.572 nan 8.230 nan 0.000 0.457 354 G N -1.121 107.475 108.800 -0.339 0.000 4.251 354 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.221 354 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.221 354 G C 0.919 175.810 174.900 -0.016 0.000 0.836 354 G CA 0.298 45.307 45.100 -0.151 0.000 1.033 354 G HN 0.188 nan 8.290 nan 0.000 0.759 355 S N 0.347 116.006 115.700 -0.068 0.000 2.469 355 S HA -0.095 4.373 4.470 -0.004 0.000 0.238 355 S C 2.182 176.770 174.600 -0.020 0.000 0.998 355 S CA 2.223 60.473 58.200 0.084 0.000 0.957 355 S CB -0.505 62.763 63.200 0.112 0.000 0.764 355 S HN 1.035 nan 8.310 nan 0.000 0.514 356 T N -3.400 111.053 114.554 -0.168 0.000 3.129 356 T HA 0.532 4.880 4.350 -0.004 0.000 0.251 356 T C 1.520 176.170 174.700 -0.082 0.000 1.117 356 T CA 0.639 62.652 62.100 -0.145 0.000 1.034 356 T CB -0.000 68.730 68.868 -0.231 0.000 0.968 356 T HN 1.113 nan 8.240 nan 0.000 0.526 357 G N 1.643 110.405 108.800 -0.064 0.000 2.231 357 G HA2 -0.127 3.831 3.960 -0.004 0.000 0.206 357 G HA3 -0.127 3.831 3.960 -0.004 0.000 0.206 357 G C 0.038 174.884 174.900 -0.089 0.000 0.996 357 G CA -0.187 44.885 45.100 -0.048 0.000 0.645 357 G HN 0.973 nan 8.290 nan 0.000 0.498 358 R N -0.251 120.144 120.500 -0.176 0.000 2.739 358 R HA 0.806 5.144 4.340 -0.004 0.000 0.271 358 R C -0.442 175.641 176.300 -0.362 0.000 1.010 358 R CA -0.054 55.897 56.100 -0.249 0.000 0.897 358 R CB 0.852 30.971 30.300 -0.302 0.000 1.236 358 R HN 0.692 nan 8.270 nan 0.000 0.466 359 S N 0.672 116.204 115.700 -0.280 0.000 2.586 359 S HA 0.435 4.903 4.470 -0.004 0.000 0.274 359 S C -0.488 173.882 174.600 -0.383 0.000 1.281 359 S CA -0.710 57.378 58.200 -0.188 0.000 1.035 359 S CB 0.235 63.466 63.200 0.052 0.000 0.962 359 S HN 0.535 nan 8.310 nan 0.000 0.512 360 F N 2.707 122.596 119.950 -0.101 0.000 2.639 360 F HA 0.352 4.877 4.527 -0.004 0.000 0.302 360 F C -0.015 175.718 175.800 -0.111 0.000 1.097 360 F CA -0.309 57.585 58.000 -0.176 0.000 1.294 360 F CB 0.860 39.709 39.000 -0.253 0.000 1.027 360 F HN 0.258 nan 8.300 nan 0.000 0.550 361 V N 1.417 121.392 119.914 0.101 0.000 2.347 361 V HA 0.229 4.347 4.120 -0.004 0.000 0.280 361 V C 0.268 176.442 176.094 0.134 0.000 1.021 361 V CA -1.236 61.129 62.300 0.109 0.000 0.847 361 V CB 1.450 33.356 31.823 0.139 0.000 0.990 361 V HN -0.177 nan 8.190 nan 0.000 0.444 362 V N 4.824 124.787 119.914 0.082 0.000 2.617 362 V HA 0.261 4.379 4.120 -0.004 0.000 0.304 362 V C 1.520 177.686 176.094 0.118 0.000 1.040 362 V CA 1.509 63.841 62.300 0.054 0.000 1.149 362 V CB 0.303 32.132 31.823 0.010 0.000 0.914 362 V HN 1.329 nan 8.190 nan 0.000 0.487 363 G N 3.653 112.489 108.800 0.060 0.000 2.198 363 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.260 363 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.260 363 G C -0.379 174.741 174.900 0.367 0.000 1.025 363 G CA 0.744 45.931 45.100 0.146 0.000 0.769 363 G HN 1.261 nan 8.290 nan 0.000 0.507 364 Y N -0.469 119.902 120.300 0.118 0.000 2.504 364 Y HA 0.524 5.071 4.550 -0.004 0.000 0.344 364 Y C 0.783 176.706 175.900 0.039 0.000 1.023 364 Y CA 0.606 58.760 58.100 0.091 0.000 1.020 364 Y CB 1.462 39.982 38.460 0.101 0.000 1.282 364 Y HN 1.568 nan 8.280 nan 0.000 0.454 365 G N 1.981 110.351 108.800 -0.716 0.000 2.601 365 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.252 365 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.252 365 G C -1.405 173.387 174.900 -0.181 0.000 1.294 365 G CA -0.459 44.362 45.100 -0.465 0.000 0.912 365 G HN 1.030 nan 8.290 nan 0.000 0.574 366 V N 1.557 121.405 119.914 -0.110 0.000 2.461 366 V HA 0.444 4.562 4.120 -0.004 0.000 0.275 366 V C 1.020 177.059 176.094 -0.090 0.000 1.047 366 V CA 0.988 63.239 62.300 -0.083 0.000 0.955 366 V CB 0.988 32.776 31.823 -0.057 0.000 0.988 366 V HN 1.601 nan 8.190 nan 0.000 0.471 367 N N 3.615 122.266 118.700 -0.081 0.000 2.688 367 N HA -0.129 4.609 4.740 -0.004 0.000 0.258 367 N C -2.100 173.346 175.510 -0.106 0.000 1.016 367 N CA 0.417 53.415 53.050 -0.086 0.000 0.747 367 N CB -0.419 38.015 38.487 -0.088 0.000 0.895 367 N HN 0.550 nan 8.380 nan 0.000 0.543 368 P HA 0.221 nan 4.420 nan 0.000 0.272 368 P C -2.553 174.706 177.300 -0.068 0.000 1.230 368 P CA -0.987 62.072 63.100 -0.069 0.000 0.788 368 P CB 0.123 31.818 31.700 -0.008 0.000 0.949 369 P HA 0.040 nan 4.420 nan 0.000 0.266 369 P C 0.661 177.896 177.300 -0.110 0.000 1.195 369 P CA 0.520 63.629 63.100 0.016 0.000 0.768 369 P CB 0.167 31.938 31.700 0.118 0.000 0.838 370 Q N 1.000 120.665 119.800 -0.225 0.000 2.280 370 Q HA 0.067 4.404 4.340 -0.004 0.000 0.228 370 Q C 0.111 175.557 176.000 -0.925 0.000 0.857 370 Q CA 0.796 56.285 55.803 -0.523 0.000 0.939 370 Q CB 0.470 28.837 28.738 -0.618 0.000 1.114 370 Q HN 0.641 nan 8.270 nan 0.000 0.514 371 H N 0.818 119.681 119.070 -0.344 0.000 2.551 371 H HA 0.277 4.831 4.556 -0.004 0.000 0.238 371 H C -2.276 172.950 175.328 -0.170 0.000 1.345 371 H CA -1.739 54.009 56.048 -0.500 0.000 1.105 371 H CB 0.768 30.394 29.762 -0.226 0.000 1.805 371 H HN 0.086 nan 8.280 nan 0.000 0.553 372 P HA -0.073 nan 4.420 nan 0.000 0.269 372 P C 0.176 177.776 177.300 0.500 0.000 1.209 372 P CA 0.077 63.347 63.100 0.284 0.000 0.776 372 P CB 0.997 32.842 31.700 0.242 0.000 0.876 373 H N 2.924 122.214 119.070 0.367 0.000 3.291 373 H HA 0.100 4.654 4.556 -0.004 0.000 0.256 373 H C -0.370 175.232 175.328 0.456 0.000 1.315 373 H CA 0.645 56.951 56.048 0.431 0.000 1.521 373 H CB -0.910 29.068 29.762 0.361 0.000 1.621 373 H HN 0.335 nan 8.280 nan 0.000 0.498 374 H N 4.608 123.792 119.070 0.190 0.000 3.149 374 H HA 0.162 4.716 4.556 -0.004 0.000 0.334 374 H C 0.422 175.598 175.328 -0.253 0.000 1.000 374 H CA -0.570 55.473 56.048 -0.009 0.000 1.415 374 H CB 0.799 30.654 29.762 0.154 0.000 1.819 374 H HN 0.705 nan 8.280 nan 0.000 0.486 375 R N 1.313 121.281 120.500 -0.888 0.000 2.070 375 R HA -0.091 4.247 4.340 -0.004 0.000 0.233 375 R C 1.469 177.516 176.300 -0.422 0.000 1.137 375 R CA 2.274 57.714 56.100 -1.101 0.000 0.945 375 R CB 0.005 29.518 30.300 -1.311 0.000 0.845 375 R HN 0.437 nan 8.270 nan 0.000 0.430 376 T N 0.515 114.994 114.554 -0.126 0.000 2.904 376 T HA -0.019 4.329 4.350 -0.004 0.000 0.267 376 T C 1.840 176.729 174.700 0.315 0.000 1.059 376 T CA 1.123 63.328 62.100 0.175 0.000 1.137 376 T CB -0.069 69.000 68.868 0.335 0.000 0.879 376 T HN 0.360 nan 8.240 nan 0.000 0.467 377 A N 0.863 123.957 122.820 0.456 0.000 1.929 377 A HA -0.112 4.206 4.320 -0.004 0.000 0.216 377 A C 2.045 179.536 177.584 -0.156 0.000 1.176 377 A CA 1.473 53.561 52.037 0.085 0.000 0.628 377 A CB -0.819 18.179 19.000 -0.003 0.000 0.816 377 A HN 0.718 nan 8.150 nan 0.000 0.444 378 H N -0.583 118.226 119.070 -0.436 0.000 2.299 378 H HA 0.070 4.624 4.556 -0.004 0.000 0.302 378 H C 1.395 176.498 175.328 -0.375 0.000 1.078 378 H CA 1.050 56.674 56.048 -0.707 0.000 1.323 378 H CB -0.242 29.236 29.762 -0.474 0.000 1.381 378 H HN 0.617 nan 8.280 nan 0.000 0.498 379 G N 1.290 109.855 108.800 -0.392 0.000 2.289 379 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.280 379 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.280 379 G C 0.022 174.633 174.900 -0.482 0.000 1.089 379 G CA 0.735 45.609 45.100 -0.376 0.000 0.939 379 G HN 0.624 nan 8.290 nan 0.000 0.499 380 S N -0.835 114.491 115.700 -0.623 0.000 2.576 380 S HA 0.448 4.916 4.470 -0.004 0.000 0.276 380 S C 1.124 175.598 174.600 -0.211 0.000 1.339 380 S CA 0.710 58.581 58.200 -0.549 0.000 1.039 380 S CB 0.227 63.262 63.200 -0.274 0.000 0.902 380 S HN 1.310 nan 8.310 nan 0.000 0.516 381 W N 2.325 123.522 121.300 -0.171 0.000 2.862 381 W HA 0.351 5.008 4.660 -0.004 0.000 0.376 381 W C 0.750 177.247 176.519 -0.037 0.000 1.028 381 W CA 0.095 57.393 57.345 -0.079 0.000 1.757 381 W CB -0.828 28.599 29.460 -0.054 0.000 1.128 381 W HN 0.658 nan 8.180 nan 0.000 0.566 382 T N -3.246 111.175 114.554 -0.222 0.000 3.231 382 T HA 0.123 4.471 4.350 -0.004 0.000 0.292 382 T C 0.278 174.931 174.700 -0.078 0.000 1.001 382 T CA 0.295 62.318 62.100 -0.130 0.000 0.920 382 T CB -0.399 68.309 68.868 -0.267 0.000 1.140 382 T HN 0.032 nan 8.240 nan 0.000 0.525 383 D N 1.619 121.965 120.400 -0.090 0.000 2.699 383 D HA -0.169 4.469 4.640 -0.004 0.000 0.239 383 D C -0.612 175.658 176.300 -0.049 0.000 1.136 383 D CA 0.969 54.914 54.000 -0.092 0.000 0.668 383 D CB -1.314 39.507 40.800 0.036 0.000 1.060 383 D HN 0.774 nan 8.370 nan 0.000 0.429 384 Q N 0.016 119.768 119.800 -0.080 0.000 2.274 384 Q HA 0.312 4.649 4.340 -0.004 0.000 0.268 384 Q C 0.995 176.845 176.000 -0.250 0.000 1.015 384 Q CA -0.588 55.117 55.803 -0.163 0.000 0.775 384 Q CB 1.605 30.231 28.738 -0.186 0.000 1.256 384 Q HN 0.274 nan 8.270 nan 0.000 0.442 385 M N 1.220 120.463 119.600 -0.594 0.000 2.374 385 M HA -0.120 4.358 4.480 -0.004 0.000 0.264 385 M C 1.483 177.479 176.300 -0.506 0.000 1.067 385 M CA 1.812 56.514 55.300 -0.997 0.000 1.103 385 M CB 0.303 32.182 32.600 -1.203 0.000 1.402 385 M HN 0.762 nan 8.290 nan 0.000 0.444 386 T N -3.429 110.928 114.554 -0.328 0.000 3.100 386 T HA 0.115 4.463 4.350 -0.004 0.000 0.253 386 T C 0.614 175.208 174.700 -0.177 0.000 1.118 386 T CA 0.112 62.066 62.100 -0.243 0.000 1.058 386 T CB 0.032 68.775 68.868 -0.207 0.000 0.953 386 T HN 0.220 nan 8.240 nan 0.000 0.515 387 S N 2.601 118.203 115.700 -0.162 0.000 2.619 387 S HA 0.548 5.015 4.470 -0.004 0.000 0.280 387 S C -2.952 171.380 174.600 -0.447 0.000 1.150 387 S CA -1.575 56.460 58.200 -0.275 0.000 0.978 387 S CB 1.843 64.832 63.200 -0.352 0.000 1.041 387 S HN 0.049 nan 8.310 nan 0.000 0.485 388 P HA 0.159 nan 4.420 nan 0.000 0.274 388 P C 0.677 177.865 177.300 -0.186 0.000 1.260 388 P CA -0.123 62.707 63.100 -0.450 0.000 0.793 388 P CB 0.183 31.423 31.700 -0.766 0.000 1.048 389 T N -3.175 111.302 114.554 -0.129 0.000 3.252 389 T HA 0.143 4.491 4.350 -0.004 0.000 0.250 389 T C 0.340 175.169 174.700 0.215 0.000 1.123 389 T CA 0.177 62.290 62.100 0.021 0.000 1.006 389 T CB -1.242 67.664 68.868 0.063 0.000 0.992 389 T HN 0.531 nan 8.240 nan 0.000 0.547 390 Y N -1.918 118.521 120.300 0.231 0.000 2.625 390 Y HA 0.713 5.261 4.550 -0.004 0.000 0.338 390 Y C -0.886 175.239 175.900 0.375 0.000 1.123 390 Y CA -2.189 56.084 58.100 0.288 0.000 1.046 390 Y CB 0.433 38.979 38.460 0.144 0.000 1.299 390 Y HN -0.088 nan 8.280 nan 0.000 0.464 391 H N 1.834 121.044 119.070 0.234 0.000 2.690 391 H HA 0.427 4.980 4.556 -0.004 0.000 0.314 391 H C 0.705 176.062 175.328 0.048 0.000 1.069 391 H CA -0.469 55.650 56.048 0.118 0.000 1.436 391 H CB 1.366 31.138 29.762 0.018 0.000 1.462 391 H HN 0.668 nan 8.280 nan 0.000 0.511 392 R N 2.030 122.436 120.500 -0.156 0.000 2.189 392 R HA -0.007 4.331 4.340 -0.004 0.000 0.218 392 R C -0.123 175.797 176.300 -0.632 0.000 1.074 392 R CA 0.768 56.667 56.100 -0.335 0.000 0.991 392 R CB 0.181 30.068 30.300 -0.688 0.000 0.883 392 R HN 0.596 nan 8.270 nan 0.000 0.457 393 H N -1.133 117.713 119.070 -0.374 0.000 2.797 393 H HA 0.268 4.822 4.556 -0.004 0.000 0.372 393 H C -0.548 174.413 175.328 -0.613 0.000 1.168 393 H CA -0.645 54.923 56.048 -0.801 0.000 1.163 393 H CB 1.985 30.625 29.762 -1.869 0.000 1.778 393 H HN -0.243 nan 8.280 nan 0.000 0.551 394 T N 2.339 116.569 114.554 -0.540 0.000 2.801 394 T HA 0.244 4.592 4.350 -0.004 0.000 0.306 394 T C 0.803 175.170 174.700 -0.555 0.000 1.020 394 T CA -0.484 61.313 62.100 -0.506 0.000 0.948 394 T CB 0.057 68.530 68.868 -0.659 0.000 0.962 394 T HN 0.399 nan 8.240 nan 0.000 0.465 395 I N 5.070 125.436 120.570 -0.339 0.000 2.213 395 I HA 0.239 4.406 4.170 -0.004 0.000 0.295 395 I C -0.499 175.686 176.117 0.113 0.000 1.172 395 I CA -0.680 60.522 61.300 -0.163 0.000 1.443 395 I CB -0.370 37.603 38.000 -0.044 0.000 1.491 395 I HN 0.566 nan 8.210 nan 0.000 0.652 396 Y N 4.903 125.380 120.300 0.295 0.000 2.904 396 Y HA 0.104 4.652 4.550 -0.004 0.000 0.336 396 Y C 1.727 177.878 175.900 0.420 0.000 1.263 396 Y CA 1.378 59.731 58.100 0.422 0.000 1.547 396 Y CB 0.168 38.990 38.460 0.604 0.000 1.272 396 Y HN 0.744 nan 8.280 nan 0.000 0.596 397 G N 0.941 109.998 108.800 0.427 0.000 2.253 397 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.251 397 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.251 397 G C 0.391 175.321 174.900 0.050 0.000 0.998 397 G CA -0.172 45.086 45.100 0.263 0.000 0.621 397 G HN 1.181 nan 8.290 nan 0.000 0.524 398 A N 0.389 123.145 122.820 -0.107 0.000 2.522 398 A HA 0.558 4.876 4.320 -0.004 0.000 0.256 398 A C 0.322 177.747 177.584 -0.264 0.000 1.086 398 A CA 0.605 52.300 52.037 -0.570 0.000 0.763 398 A CB 0.433 19.184 19.000 -0.416 0.000 1.024 398 A HN 1.536 nan 8.150 nan 0.000 0.502 399 L N 5.582 126.619 121.223 -0.310 0.000 2.260 399 L HA 0.467 4.805 4.340 -0.004 0.000 0.289 399 L C 0.376 177.212 176.870 -0.056 0.000 1.057 399 L CA -0.157 54.540 54.840 -0.237 0.000 0.811 399 L CB 0.873 42.623 42.059 -0.516 0.000 1.184 399 L HN 0.702 nan 8.230 nan 0.000 0.429 400 V N 3.363 123.292 119.914 0.024 0.000 3.185 400 V HA 0.431 4.549 4.120 -0.004 0.000 0.305 400 V C 1.521 177.670 176.094 0.092 0.000 1.090 400 V CA 0.342 62.740 62.300 0.163 0.000 1.107 400 V CB 0.126 32.094 31.823 0.242 0.000 1.061 400 V HN 0.872 nan 8.190 nan 0.000 0.480 401 G N 1.306 110.235 108.800 0.216 0.000 2.599 401 G HA2 0.283 4.241 3.960 -0.004 0.000 0.219 401 G HA3 0.283 4.241 3.960 -0.004 0.000 0.219 401 G C 1.001 175.799 174.900 -0.170 0.000 1.193 401 G CA 1.194 46.294 45.100 0.000 0.000 0.778 401 G HN 2.317 nan 8.290 nan 0.000 0.589 402 G N -1.615 107.136 108.800 -0.081 0.000 2.392 402 G HA2 0.262 4.220 3.960 -0.004 0.000 0.677 402 G HA3 0.262 4.220 3.960 -0.004 0.000 0.677 402 G C -3.121 171.765 174.900 -0.023 0.000 1.334 402 G CA -0.252 44.690 45.100 -0.264 0.000 0.961 402 G HN 0.419 nan 8.290 nan 0.000 0.616 403 P HA 0.334 nan 4.420 nan 0.000 0.275 403 P C -0.290 177.191 177.300 0.302 0.000 1.266 403 P CA 0.151 63.365 63.100 0.190 0.000 0.793 403 P CB 0.608 32.411 31.700 0.172 0.000 1.074 404 D N -0.625 119.895 120.400 0.200 0.000 2.447 404 D HA 0.010 4.648 4.640 -0.004 0.000 0.265 404 D C 0.967 177.000 176.300 -0.445 0.000 1.250 404 D CA -0.414 53.662 54.000 0.127 0.000 1.046 404 D CB -0.800 39.992 40.800 -0.015 0.000 1.095 404 D HN 0.196 nan 8.370 nan 0.000 0.555 405 N N -1.439 116.522 118.700 -1.231 0.000 2.519 405 N HA -0.092 4.646 4.740 -0.004 0.000 0.186 405 N C 0.597 175.710 175.510 -0.662 0.000 1.062 405 N CA 1.027 53.118 53.050 -1.598 0.000 0.910 405 N CB -0.177 37.366 38.487 -1.572 0.000 0.958 405 N HN 0.483 nan 8.380 nan 0.000 0.445 406 A N -0.655 121.936 122.820 -0.381 0.000 2.594 406 A HA 0.283 4.600 4.320 -0.004 0.000 0.287 406 A C 0.021 177.567 177.584 -0.063 0.000 1.227 406 A CA -0.111 51.818 52.037 -0.181 0.000 0.952 406 A CB 0.289 19.207 19.000 -0.136 0.000 1.161 406 A HN 0.245 nan 8.150 nan 0.000 0.524 407 D N -1.223 119.154 120.400 -0.037 0.000 3.028 407 D HA -0.147 4.490 4.640 -0.004 0.000 0.207 407 D C 0.731 177.127 176.300 0.161 0.000 1.100 407 D CA 1.379 55.453 54.000 0.122 0.000 0.995 407 D CB -1.513 39.389 40.800 0.172 0.000 1.108 407 D HN 0.704 nan 8.370 nan 0.000 0.421 408 G N 0.265 109.120 108.800 0.093 0.000 2.406 408 G HA2 0.354 4.312 3.960 -0.004 0.000 0.251 408 G HA3 0.354 4.312 3.960 -0.004 0.000 0.251 408 G C -0.788 174.250 174.900 0.230 0.000 1.271 408 G CA -0.036 45.134 45.100 0.115 0.000 0.859 408 G HN 0.221 nan 8.290 nan 0.000 0.540 409 Y N 0.636 120.988 120.300 0.087 0.000 2.442 409 Y HA 0.504 5.052 4.550 -0.004 0.000 0.330 409 Y C -0.699 175.242 175.900 0.068 0.000 1.100 409 Y CA -0.905 57.267 58.100 0.119 0.000 1.034 409 Y CB 1.671 40.302 38.460 0.285 0.000 1.285 409 Y HN 0.535 nan 8.280 nan 0.000 0.440 410 T N 5.339 119.508 114.554 -0.642 0.000 2.833 410 T HA 0.144 4.492 4.350 -0.004 0.000 0.297 410 T C -1.256 172.983 174.700 -0.769 0.000 1.015 410 T CA -0.539 61.227 62.100 -0.557 0.000 0.963 410 T CB 0.548 69.241 68.868 -0.291 0.000 0.955 410 T HN 0.582 nan 8.240 nan 0.000 0.449 411 D N 3.637 123.619 120.400 -0.696 0.000 2.470 411 D HA 0.144 4.782 4.640 -0.004 0.000 0.226 411 D C -0.034 176.191 176.300 -0.125 0.000 1.196 411 D CA 0.058 53.848 54.000 -0.350 0.000 0.979 411 D CB 0.211 40.971 40.800 -0.066 0.000 1.059 411 D HN 0.471 nan 8.370 nan 0.000 0.515 412 E N 2.165 122.280 120.200 -0.142 0.000 2.317 412 E HA 0.245 4.593 4.350 -0.004 0.000 0.270 412 E C 0.802 177.372 176.600 -0.051 0.000 0.885 412 E CA -0.762 55.549 56.400 -0.148 0.000 0.760 412 E CB 2.199 31.781 29.700 -0.197 0.000 1.227 412 E HN 0.266 nan 8.360 nan 0.000 0.434 413 I N 2.727 123.258 120.570 -0.064 0.000 2.361 413 I HA -0.231 3.936 4.170 -0.004 0.000 0.251 413 I C 1.555 177.736 176.117 0.106 0.000 1.133 413 I CA 1.279 62.606 61.300 0.045 0.000 1.413 413 I CB 0.134 38.076 38.000 -0.096 0.000 1.073 413 I HN 0.511 nan 8.210 nan 0.000 0.424 414 N N 0.172 118.846 118.700 -0.044 0.000 2.467 414 N HA -0.175 4.563 4.740 -0.004 0.000 0.184 414 N C 0.596 176.032 175.510 -0.124 0.000 1.106 414 N CA 0.299 53.329 53.050 -0.033 0.000 0.892 414 N CB -0.947 37.455 38.487 -0.142 0.000 0.969 414 N HN 0.456 nan 8.380 nan 0.000 0.454 415 N N 0.744 119.362 118.700 -0.136 0.000 2.895 415 N HA -0.038 4.700 4.740 -0.004 0.000 0.277 415 N C 0.215 175.591 175.510 -0.224 0.000 1.185 415 N CA -0.533 52.358 53.050 -0.264 0.000 1.106 415 N CB 0.033 38.399 38.487 -0.201 0.000 1.422 415 N HN 0.246 nan 8.380 nan 0.000 0.521 416 Y N 0.801 120.921 120.300 -0.299 0.000 2.561 416 Y HA 0.103 4.651 4.550 -0.004 0.000 0.291 416 Y C 1.474 177.223 175.900 -0.250 0.000 1.141 416 Y CA -0.133 57.757 58.100 -0.350 0.000 1.303 416 Y CB -0.287 37.774 38.460 -0.664 0.000 1.015 416 Y HN 0.120 nan 8.280 nan 0.000 0.547 417 V N 1.444 121.068 119.914 -0.482 0.000 2.379 417 V HA -0.215 3.902 4.120 -0.004 0.000 0.245 417 V C 1.051 176.952 176.094 -0.321 0.000 1.044 417 V CA 2.263 64.097 62.300 -0.777 0.000 1.036 417 V CB -0.484 30.694 31.823 -1.074 0.000 0.664 417 V HN 0.445 nan 8.190 nan 0.000 0.453 418 N N -0.720 117.878 118.700 -0.170 0.000 2.197 418 N HA 0.059 4.796 4.740 -0.004 0.000 0.201 418 N C 0.906 176.538 175.510 0.203 0.000 1.148 418 N CA 0.115 53.181 53.050 0.027 0.000 0.883 418 N CB 0.226 38.744 38.487 0.052 0.000 1.012 418 N HN 0.263 nan 8.380 nan 0.000 0.507 419 N N 0.443 119.248 118.700 0.174 0.000 2.299 419 N HA 0.112 4.850 4.740 -0.004 0.000 0.246 419 N C -0.925 174.781 175.510 0.327 0.000 1.254 419 N CA -0.036 53.182 53.050 0.281 0.000 0.879 419 N CB 0.599 39.200 38.487 0.189 0.000 1.214 419 N HN 0.237 nan 8.380 nan 0.000 0.510 420 E N 0.234 120.649 120.200 0.359 0.000 2.280 420 E HA 0.435 4.783 4.350 -0.004 0.000 0.261 420 E C -0.347 176.475 176.600 0.369 0.000 1.088 420 E CA -0.689 55.950 56.400 0.398 0.000 0.915 420 E CB 0.999 30.915 29.700 0.361 0.000 1.141 420 E HN 0.267 nan 8.360 nan 0.000 0.433 421 I N -1.237 119.483 120.570 0.250 0.000 2.730 421 I HA 0.891 5.058 4.170 -0.004 0.000 0.298 421 I C -0.967 175.143 176.117 -0.012 0.000 1.089 421 I CA -0.987 60.383 61.300 0.117 0.000 1.041 421 I CB 2.128 40.202 38.000 0.124 0.000 1.235 421 I HN 0.542 nan 8.210 nan 0.000 0.423 422 A N 3.252 125.961 122.820 -0.184 0.000 2.610 422 A HA 0.500 4.817 4.320 -0.004 0.000 0.291 422 A C 0.277 178.030 177.584 0.281 0.000 1.086 422 A CA -0.552 51.472 52.037 -0.022 0.000 0.677 422 A CB 0.961 19.699 19.000 -0.437 0.000 1.278 422 A HN 0.943 nan 8.150 nan 0.000 0.414 423 C N 0.605 120.125 119.300 0.365 0.000 2.393 423 C HA -0.154 4.303 4.460 -0.004 0.000 0.276 423 C C 2.526 177.859 174.990 0.570 0.000 1.215 423 C CA 1.827 61.146 59.018 0.501 0.000 1.743 423 C CB -0.966 27.027 27.740 0.421 0.000 2.044 423 C HN 0.956 nan 8.230 nan 0.000 0.464 424 D N -0.674 120.028 120.400 0.504 0.000 2.218 424 D HA -0.194 4.444 4.640 -0.004 0.000 0.204 424 D C 1.613 178.298 176.300 0.643 0.000 0.976 424 D CA 1.382 55.769 54.000 0.646 0.000 0.853 424 D CB -0.556 40.598 40.800 0.591 0.000 0.939 424 D HN 0.466 nan 8.370 nan 0.000 0.481 425 Y N 1.226 121.709 120.300 0.305 0.000 2.224 425 Y HA -0.055 4.493 4.550 -0.004 0.000 0.289 425 Y C 1.867 177.855 175.900 0.146 0.000 1.146 425 Y CA 0.865 59.058 58.100 0.154 0.000 1.182 425 Y CB -0.879 37.617 38.460 0.060 0.000 0.983 425 Y HN 0.040 nan 8.280 nan 0.000 0.524 426 N N -0.758 118.183 118.700 0.401 0.000 2.353 426 N HA 0.130 4.868 4.740 -0.004 0.000 0.185 426 N C 1.725 177.543 175.510 0.513 0.000 1.098 426 N CA 0.570 53.870 53.050 0.417 0.000 0.872 426 N CB 0.004 38.629 38.487 0.230 0.000 0.970 426 N HN 0.225 nan 8.380 nan 0.000 0.467 427 A N 0.386 123.502 122.820 0.493 0.000 1.828 427 A HA -0.008 4.309 4.320 -0.004 0.000 0.215 427 A C 2.279 179.941 177.584 0.131 0.000 1.203 427 A CA 1.853 54.081 52.037 0.318 0.000 0.614 427 A CB -1.338 17.837 19.000 0.291 0.000 0.844 427 A HN 0.320 nan 8.150 nan 0.000 0.445 428 G N -1.761 107.140 108.800 0.169 0.000 2.422 428 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.218 428 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.218 428 G C 1.516 176.429 174.900 0.021 0.000 1.140 428 G CA 0.951 46.071 45.100 0.033 0.000 0.775 428 G HN 0.512 nan 8.290 nan 0.000 0.545 429 F N 1.875 121.819 119.950 -0.011 0.000 2.091 429 F HA -0.184 4.340 4.527 -0.004 0.000 0.299 429 F C 2.857 178.632 175.800 -0.042 0.000 1.103 429 F CA 1.887 59.876 58.000 -0.019 0.000 1.228 429 F CB -0.143 38.861 39.000 0.007 0.000 0.984 429 F HN 0.134 nan 8.300 nan 0.000 0.477 430 T N -0.109 114.396 114.554 -0.081 0.000 2.720 430 T HA -0.175 4.173 4.350 -0.004 0.000 0.268 430 T C 1.995 176.566 174.700 -0.215 0.000 1.037 430 T CA 1.398 63.398 62.100 -0.167 0.000 1.144 430 T CB -1.115 67.786 68.868 0.055 0.000 0.864 430 T HN 0.518 nan 8.240 nan 0.000 0.444 431 G N 0.857 109.414 108.800 -0.405 0.000 2.408 431 G HA2 0.005 3.963 3.960 -0.004 0.000 0.217 431 G HA3 0.005 3.963 3.960 -0.004 0.000 0.217 431 G C 1.803 176.595 174.900 -0.180 0.000 1.150 431 G CA 0.819 45.534 45.100 -0.643 0.000 0.776 431 G HN 0.584 nan 8.290 nan 0.000 0.542 432 A N 0.441 123.210 122.820 -0.085 0.000 1.930 432 A HA 0.177 4.495 4.320 -0.004 0.000 0.217 432 A C 2.395 179.939 177.584 -0.067 0.000 1.175 432 A CA 0.970 53.050 52.037 0.072 0.000 0.627 432 A CB -0.314 18.747 19.000 0.100 0.000 0.815 432 A HN 0.350 nan 8.150 nan 0.000 0.443 433 L N -0.843 120.260 121.223 -0.200 0.000 2.093 433 L HA -0.172 4.166 4.340 -0.004 0.000 0.208 433 L C 3.084 179.875 176.870 -0.132 0.000 1.085 433 L CA 0.953 55.661 54.840 -0.220 0.000 0.755 433 L CB -0.513 41.299 42.059 -0.412 0.000 0.904 433 L HN 0.439 nan 8.230 nan 0.000 0.435 434 A N 0.065 122.789 122.820 -0.160 0.000 1.933 434 A HA -0.217 4.101 4.320 -0.004 0.000 0.218 434 A C 2.330 179.879 177.584 -0.058 0.000 1.175 434 A CA 1.618 53.534 52.037 -0.200 0.000 0.628 434 A CB -0.300 18.490 19.000 -0.349 0.000 0.814 434 A HN 0.314 nan 8.150 nan 0.000 0.444 435 K N -1.204 119.180 120.400 -0.027 0.000 2.062 435 K HA -0.034 4.284 4.320 -0.004 0.000 0.205 435 K C 2.002 178.546 176.600 -0.093 0.000 1.051 435 K CA 1.277 57.554 56.287 -0.015 0.000 0.941 435 K CB -0.226 32.296 32.500 0.037 0.000 0.719 435 K HN 0.345 nan 8.250 nan 0.000 0.440 436 M N -0.198 119.292 119.600 -0.183 0.000 2.175 436 M HA -0.147 4.331 4.480 -0.004 0.000 0.264 436 M C 2.126 178.239 176.300 -0.312 0.000 1.063 436 M CA 1.407 56.443 55.300 -0.440 0.000 1.119 436 M CB -0.849 31.200 32.600 -0.918 0.000 1.377 436 M HN 0.137 nan 8.290 nan 0.000 0.415 437 Y N 1.574 121.770 120.300 -0.173 0.000 2.181 437 Y HA -0.248 4.299 4.550 -0.004 0.000 0.288 437 Y C 2.484 178.364 175.900 -0.033 0.000 1.146 437 Y CA 2.166 60.257 58.100 -0.015 0.000 1.164 437 Y CB -0.407 38.030 38.460 -0.039 0.000 0.982 437 Y HN 0.224 nan 8.280 nan 0.000 0.515 438 K N -0.985 119.300 120.400 -0.191 0.000 2.103 438 K HA -0.264 4.054 4.320 -0.004 0.000 0.207 438 K C 2.169 178.641 176.600 -0.214 0.000 1.048 438 K CA 1.859 58.008 56.287 -0.230 0.000 0.930 438 K CB -0.489 31.969 32.500 -0.069 0.000 0.716 438 K HN 0.689 nan 8.250 nan 0.000 0.444 439 H N -1.041 117.931 119.070 -0.163 0.000 2.399 439 H HA 0.170 4.724 4.556 -0.004 0.000 0.300 439 H C 1.918 177.190 175.328 -0.095 0.000 1.048 439 H CA 1.351 57.331 56.048 -0.114 0.000 1.370 439 H CB -0.093 29.615 29.762 -0.090 0.000 1.428 439 H HN 0.295 nan 8.280 nan 0.000 0.534 440 S N -1.083 114.569 115.700 -0.081 0.000 2.578 440 S HA 0.465 4.933 4.470 -0.004 0.000 0.228 440 S C 1.513 176.168 174.600 0.091 0.000 1.022 440 S CA 0.571 58.804 58.200 0.054 0.000 0.967 440 S CB 0.492 63.823 63.200 0.218 0.000 0.914 440 S HN 1.357 nan 8.310 nan 0.000 0.515 441 G N 1.114 109.886 108.800 -0.046 0.000 2.598 441 G HA2 0.275 4.233 3.960 -0.004 0.000 0.244 441 G HA3 0.275 4.233 3.960 -0.004 0.000 0.244 441 G C 0.136 175.201 174.900 0.274 0.000 1.302 441 G CA -0.361 44.704 45.100 -0.059 0.000 0.903 441 G HN 1.549 nan 8.290 nan 0.000 0.575 442 G N -1.205 107.736 108.800 0.234 0.000 3.435 442 G HA2 0.442 4.400 3.960 -0.004 0.000 0.683 442 G HA3 0.442 4.400 3.960 -0.004 0.000 0.683 442 G C -0.827 174.227 174.900 0.258 0.000 1.189 442 G CA 0.479 45.701 45.100 0.202 0.000 1.069 442 G HN 1.084 nan 8.290 nan 0.000 0.508 443 D N 3.988 124.482 120.400 0.157 0.000 2.351 443 D HA 0.397 5.034 4.640 -0.004 0.000 0.251 443 D C -1.303 175.024 176.300 0.045 0.000 1.137 443 D CA -0.491 53.585 54.000 0.126 0.000 0.879 443 D CB 1.654 42.506 40.800 0.085 0.000 1.181 443 D HN 0.327 nan 8.370 nan 0.000 0.448 444 P HA 0.146 nan 4.420 nan 0.000 0.273 444 P C 0.237 177.507 177.300 -0.050 0.000 1.250 444 P CA -0.400 62.661 63.100 -0.065 0.000 0.793 444 P CB 0.989 32.627 31.700 -0.102 0.000 1.011 445 I N 2.499 123.001 120.570 -0.113 0.000 2.533 445 I HA 0.101 4.268 4.170 -0.004 0.000 0.284 445 I C -1.542 174.599 176.117 0.039 0.000 1.109 445 I CA -1.887 59.376 61.300 -0.061 0.000 1.412 445 I CB 0.273 38.164 38.000 -0.182 0.000 1.396 445 I HN 0.190 nan 8.210 nan 0.000 0.543 446 P HA 0.012 nan 4.420 nan 0.000 0.271 446 P C -0.630 176.740 177.300 0.118 0.000 1.216 446 P CA -0.053 63.097 63.100 0.085 0.000 0.776 446 P CB 0.450 32.190 31.700 0.068 0.000 0.881 447 N N -0.202 118.570 118.700 0.121 0.000 2.714 447 N HA -0.232 4.505 4.740 -0.004 0.000 0.252 447 N C -0.349 175.231 175.510 0.116 0.000 1.014 447 N CA 0.684 53.802 53.050 0.114 0.000 0.735 447 N CB -1.863 36.673 38.487 0.083 0.000 0.924 447 N HN 0.458 nan 8.380 nan 0.000 0.540 448 F N 1.460 121.381 119.950 -0.048 0.000 2.495 448 F HA 0.218 4.743 4.527 -0.004 0.000 0.365 448 F C 0.905 176.649 175.800 -0.093 0.000 1.090 448 F CA 0.251 58.197 58.000 -0.090 0.000 1.235 448 F CB 0.505 39.417 39.000 -0.146 0.000 1.119 448 F HN -0.029 nan 8.300 nan 0.000 0.562 449 K N 3.612 123.537 120.400 -0.791 0.000 2.466 449 K HA 0.755 5.072 4.320 -0.004 0.000 0.260 449 K C -1.245 174.950 176.600 -0.676 0.000 1.011 449 K CA -1.095 54.855 56.287 -0.561 0.000 0.871 449 K CB 2.035 34.406 32.500 -0.216 0.000 1.404 449 K HN 0.452 nan 8.250 nan 0.000 0.450 450 A N 1.927 124.631 122.820 -0.193 0.000 3.113 450 A HA 0.300 4.617 4.320 -0.004 0.000 0.307 450 A C -0.499 177.266 177.584 0.301 0.000 1.025 450 A CA -0.421 51.717 52.037 0.168 0.000 1.012 450 A CB -0.175 19.207 19.000 0.635 0.000 1.085 450 A HN 0.390 nan 8.150 nan 0.000 0.519 451 I N 1.804 122.467 120.570 0.154 0.000 2.294 451 I HA 0.173 4.340 4.170 -0.004 0.000 0.295 451 I C 0.296 176.537 176.117 0.207 0.000 1.098 451 I CA 0.170 61.583 61.300 0.189 0.000 1.277 451 I CB -0.314 37.740 38.000 0.091 0.000 1.434 451 I HN 0.485 nan 8.210 nan 0.000 0.498 452 E N 5.478 125.870 120.200 0.319 0.000 2.319 452 E HA 0.284 4.632 4.350 -0.004 0.000 0.268 452 E C -0.255 176.342 176.600 -0.005 0.000 1.050 452 E CA -0.821 55.721 56.400 0.236 0.000 0.878 452 E CB 1.518 31.490 29.700 0.453 0.000 1.066 452 E HN 0.348 nan 8.360 nan 0.000 0.406 453 K N 0.995 121.349 120.400 -0.077 0.000 2.270 453 K HA 0.139 4.457 4.320 -0.004 0.000 0.276 453 K C -0.120 176.149 176.600 -0.552 0.000 1.023 453 K CA -0.323 55.833 56.287 -0.218 0.000 0.955 453 K CB 0.928 33.353 32.500 -0.125 0.000 0.975 453 K HN 0.270 nan 8.250 nan 0.000 0.471 454 I N 3.536 123.665 120.570 -0.734 0.000 2.505 454 I HA -0.030 4.137 4.170 -0.004 0.000 0.287 454 I C 1.167 176.850 176.117 -0.723 0.000 1.104 454 I CA 0.131 60.672 61.300 -1.266 0.000 1.387 454 I CB -0.020 37.530 38.000 -0.750 0.000 1.404 454 I HN 0.870 nan 8.210 nan 0.000 0.528 455 T N 3.432 117.589 114.554 -0.662 0.000 3.086 455 T HA 0.217 4.565 4.350 -0.004 0.000 0.250 455 T C 0.484 175.214 174.700 0.051 0.000 1.074 455 T CA 0.267 62.295 62.100 -0.118 0.000 0.988 455 T CB -0.632 68.285 68.868 0.082 0.000 0.988 455 T HN 0.881 nan 8.240 nan 0.000 0.530 456 N N 0.205 118.951 118.700 0.077 0.000 2.331 456 N HA 0.138 4.876 4.740 -0.004 0.000 0.280 456 N C -2.145 173.394 175.510 0.049 0.000 1.155 456 N CA -0.671 52.447 53.050 0.114 0.000 0.822 456 N CB 1.578 40.181 38.487 0.194 0.000 1.619 456 N HN -0.100 nan 8.380 nan 0.000 0.476 457 D N 1.475 121.881 120.400 0.011 0.000 2.472 457 D HA -0.009 4.629 4.640 -0.004 0.000 0.248 457 D C 0.911 177.153 176.300 -0.096 0.000 1.174 457 D CA 0.499 54.495 54.000 -0.007 0.000 0.883 457 D CB 1.414 42.221 40.800 0.012 0.000 1.149 457 D HN 0.538 nan 8.370 nan 0.000 0.488 458 E N 0.560 120.749 120.200 -0.019 0.000 2.150 458 E HA -0.049 4.299 4.350 -0.004 0.000 0.193 458 E C 0.167 176.688 176.600 -0.133 0.000 0.985 458 E CA 0.700 57.082 56.400 -0.031 0.000 0.814 458 E CB 0.487 30.247 29.700 0.100 0.000 0.752 458 E HN 0.193 nan 8.360 nan 0.000 0.466 459 V N 2.204 122.031 119.914 -0.146 0.000 2.569 459 V HA 0.343 4.461 4.120 -0.004 0.000 0.301 459 V C -0.224 175.642 176.094 -0.380 0.000 1.044 459 V CA -0.745 61.453 62.300 -0.170 0.000 0.874 459 V CB 1.564 33.364 31.823 -0.039 0.000 1.002 459 V HN 0.111 nan 8.190 nan 0.000 0.424 460 I N 2.221 122.519 120.570 -0.453 0.000 3.294 460 I HA 0.798 4.965 4.170 -0.004 0.000 0.311 460 I C -1.130 174.805 176.117 -0.302 0.000 1.111 460 I CA -1.168 59.629 61.300 -0.838 0.000 0.976 460 I CB 2.586 40.067 38.000 -0.865 0.000 1.260 460 I HN 0.585 nan 8.210 nan 0.000 0.474 461 I N 1.266 121.718 120.570 -0.196 0.000 2.722 461 I HA 0.489 4.657 4.170 -0.004 0.000 0.295 461 I C -1.391 174.772 176.117 0.077 0.000 1.161 461 I CA -0.502 60.794 61.300 -0.008 0.000 1.032 461 I CB 2.046 40.023 38.000 -0.038 0.000 1.244 461 I HN 0.689 nan 8.210 nan 0.000 0.421 462 K N 5.744 126.204 120.400 0.101 0.000 2.318 462 K HA 0.900 5.218 4.320 -0.004 0.000 0.249 462 K C -1.277 175.364 176.600 0.068 0.000 0.942 462 K CA -0.769 55.588 56.287 0.116 0.000 0.808 462 K CB 2.314 34.926 32.500 0.186 0.000 1.189 462 K HN 0.640 nan 8.250 nan 0.000 0.428 463 A N 0.791 123.648 122.820 0.062 0.000 2.593 463 A HA 0.915 5.233 4.320 -0.004 0.000 0.290 463 A C -1.097 176.507 177.584 0.033 0.000 1.126 463 A CA -0.558 51.507 52.037 0.046 0.000 0.695 463 A CB 2.122 21.163 19.000 0.068 0.000 1.290 463 A HN 0.751 nan 8.150 nan 0.000 0.414 464 G N -0.730 108.079 108.800 0.014 0.000 2.623 464 G HA2 0.546 4.503 3.960 -0.004 0.000 0.290 464 G HA3 0.546 4.503 3.960 -0.004 0.000 0.290 464 G C -1.642 173.248 174.900 -0.018 0.000 1.437 464 G CA -0.600 44.498 45.100 -0.004 0.000 0.798 464 G HN 1.033 nan 8.290 nan 0.000 0.488 465 L N 2.234 123.445 121.223 -0.020 0.000 2.342 465 L HA 0.268 4.605 4.340 -0.004 0.000 0.285 465 L C 1.052 177.926 176.870 0.007 0.000 1.095 465 L CA 0.017 54.859 54.840 0.003 0.000 0.843 465 L CB 0.036 42.103 42.059 0.012 0.000 1.201 465 L HN 0.863 nan 8.230 nan 0.000 0.445 466 N N 2.555 121.252 118.700 -0.005 0.000 2.083 466 N HA -0.084 4.653 4.740 -0.004 0.000 0.190 466 N C 0.165 175.697 175.510 0.038 0.000 1.047 466 N CA 0.480 53.531 53.050 0.002 0.000 0.845 466 N CB 0.484 38.957 38.487 -0.024 0.000 1.025 466 N HN 0.591 nan 8.380 nan 0.000 0.428 467 S N -1.228 114.521 115.700 0.083 0.000 2.569 467 S HA 0.492 4.960 4.470 -0.004 0.000 0.280 467 S C -0.998 173.749 174.600 0.244 0.000 1.111 467 S CA -0.572 57.729 58.200 0.168 0.000 0.887 467 S CB 2.040 65.358 63.200 0.196 0.000 1.095 467 S HN 0.250 nan 8.310 nan 0.000 0.476 468 T N 0.982 115.598 114.554 0.103 0.000 2.816 468 T HA 0.849 5.196 4.350 -0.004 0.000 0.299 468 T C -0.528 173.673 174.700 -0.831 0.000 1.230 468 T CA 0.198 62.110 62.100 -0.313 0.000 1.007 468 T CB 1.377 70.195 68.868 -0.082 0.000 1.289 468 T HN 1.267 nan 8.240 nan 0.000 0.508 469 G N 1.230 109.364 108.800 -1.111 0.000 2.523 469 G HA2 0.532 4.490 3.960 -0.004 0.000 0.291 469 G HA3 0.532 4.490 3.960 -0.004 0.000 0.291 469 G C -2.460 172.185 174.900 -0.425 0.000 1.450 469 G CA -0.750 43.885 45.100 -0.776 0.000 0.790 469 G HN 0.461 nan 8.290 nan 0.000 0.496 470 P HA -0.044 nan 4.420 nan 0.000 0.228 470 P C 0.538 177.790 177.300 -0.080 0.000 1.151 470 P CA 1.114 64.162 63.100 -0.086 0.000 0.770 470 P CB 0.198 31.860 31.700 -0.063 0.000 0.786 471 N N -1.607 116.982 118.700 -0.185 0.000 2.241 471 N HA 0.024 4.762 4.740 -0.004 0.000 0.238 471 N C -0.196 174.967 175.510 -0.578 0.000 1.244 471 N CA -0.597 52.297 53.050 -0.259 0.000 0.880 471 N CB -0.027 38.357 38.487 -0.171 0.000 1.179 471 N HN 0.223 nan 8.380 nan 0.000 0.513 472 Y N -2.015 117.842 120.300 -0.738 0.000 2.677 472 Y HA 0.679 5.227 4.550 -0.004 0.000 0.334 472 Y C -1.706 174.004 175.900 -0.315 0.000 1.196 472 Y CA -0.935 56.638 58.100 -0.878 0.000 1.059 472 Y CB 0.712 38.881 38.460 -0.485 0.000 1.315 472 Y HN -0.150 nan 8.280 nan 0.000 0.455 473 T N 2.246 116.864 114.554 0.108 0.000 2.881 473 T HA 0.409 4.757 4.350 -0.004 0.000 0.290 473 T C -1.656 173.177 174.700 0.222 0.000 1.000 473 T CA -0.659 61.609 62.100 0.280 0.000 0.978 473 T CB 1.630 70.775 68.868 0.461 0.000 0.997 473 T HN 0.710 nan 8.240 nan 0.000 0.443 474 E N 3.546 123.852 120.200 0.176 0.000 2.191 474 E HA 0.489 4.837 4.350 -0.004 0.000 0.263 474 E C -0.836 175.658 176.600 -0.178 0.000 0.881 474 E CA -0.740 55.640 56.400 -0.033 0.000 0.757 474 E CB 0.706 30.430 29.700 0.038 0.000 1.147 474 E HN 0.360 nan 8.360 nan 0.000 0.414 475 I N 3.798 124.045 120.570 -0.538 0.000 2.460 475 I HA 0.313 4.481 4.170 -0.004 0.000 0.298 475 I C -0.055 175.813 176.117 -0.414 0.000 0.989 475 I CA -0.658 60.298 61.300 -0.574 0.000 1.173 475 I CB 1.441 38.801 38.000 -1.067 0.000 1.338 475 I HN 0.545 nan 8.210 nan 0.000 0.456 476 K N 4.821 125.125 120.400 -0.160 0.000 2.339 476 K HA 0.750 5.068 4.320 -0.004 0.000 0.264 476 K C -1.251 175.363 176.600 0.023 0.000 0.986 476 K CA -0.381 55.892 56.287 -0.023 0.000 0.866 476 K CB 1.528 34.034 32.500 0.010 0.000 1.103 476 K HN 0.806 nan 8.250 nan 0.000 0.441 477 A N 3.308 126.188 122.820 0.101 0.000 2.386 477 A HA 0.671 4.988 4.320 -0.004 0.000 0.311 477 A C -1.339 176.262 177.584 0.028 0.000 1.068 477 A CA -0.717 51.350 52.037 0.050 0.000 0.743 477 A CB 1.767 20.775 19.000 0.012 0.000 1.258 477 A HN 0.418 nan 8.150 nan 0.000 0.429 478 V N 2.355 122.245 119.914 -0.040 0.000 2.525 478 V HA 0.390 4.508 4.120 -0.004 0.000 0.299 478 V C -0.327 175.631 176.094 -0.226 0.000 1.034 478 V CA -0.625 61.597 62.300 -0.130 0.000 0.863 478 V CB 1.391 33.139 31.823 -0.125 0.000 0.999 478 V HN 0.684 nan 8.190 nan 0.000 0.423 479 V N 5.187 124.952 119.914 -0.248 0.000 2.509 479 V HA 0.477 4.595 4.120 -0.004 0.000 0.284 479 V C -0.880 175.000 176.094 -0.357 0.000 1.047 479 V CA -0.365 61.830 62.300 -0.174 0.000 0.952 479 V CB 1.381 33.201 31.823 -0.005 0.000 0.988 479 V HN 0.759 nan 8.190 nan 0.000 0.469 480 Y N 2.694 122.942 120.300 -0.087 0.000 2.391 480 Y HA 0.397 4.945 4.550 -0.004 0.000 0.341 480 Y C 0.332 176.123 175.900 -0.180 0.000 0.965 480 Y CA -0.771 57.262 58.100 -0.111 0.000 1.067 480 Y CB 1.608 39.990 38.460 -0.130 0.000 1.199 480 Y HN 0.560 nan 8.280 nan 0.000 0.450 481 N N 3.312 122.003 118.700 -0.015 0.000 2.439 481 N HA 0.132 4.870 4.740 -0.004 0.000 0.249 481 N C -0.809 174.540 175.510 -0.268 0.000 1.003 481 N CA -0.099 52.901 53.050 -0.083 0.000 0.942 481 N CB 0.820 39.306 38.487 -0.002 0.000 1.115 481 N HN 0.830 nan 8.380 nan 0.000 0.505 482 Q N 1.462 120.982 119.800 -0.466 0.000 2.182 482 Q HA 0.109 4.446 4.340 -0.004 0.000 0.305 482 Q C -0.051 175.700 176.000 -0.415 0.000 0.880 482 Q CA -0.434 54.787 55.803 -0.969 0.000 1.131 482 Q CB 0.464 28.331 28.738 -1.452 0.000 1.237 482 Q HN 0.657 nan 8.270 nan 0.000 0.447 483 T N -2.830 111.640 114.554 -0.140 0.000 2.926 483 T HA 0.371 4.719 4.350 -0.004 0.000 0.307 483 T C 1.052 175.759 174.700 0.011 0.000 1.059 483 T CA 0.382 62.494 62.100 0.020 0.000 1.122 483 T CB 1.485 70.397 68.868 0.073 0.000 0.972 483 T HN 0.325 nan 8.240 nan 0.000 0.545 484 G N 0.453 109.268 108.800 0.025 0.000 3.584 484 G HA2 0.173 4.131 3.960 -0.004 0.000 0.201 484 G HA3 0.173 4.131 3.960 -0.004 0.000 0.201 484 G C -0.023 174.664 174.900 -0.355 0.000 1.176 484 G CA -0.539 44.375 45.100 -0.310 0.000 0.902 484 G HN 0.731 nan 8.290 nan 0.000 0.678 485 W N 2.628 124.067 121.300 0.233 0.000 1.950 485 W HA 0.353 5.011 4.660 -0.004 0.000 0.289 485 W C -2.674 173.936 176.519 0.152 0.000 0.883 485 W CA -1.292 56.191 57.345 0.229 0.000 2.031 485 W CB 1.341 30.930 29.460 0.215 0.000 2.266 485 W HN 0.071 nan 8.180 nan 0.000 0.400 486 P HA 0.499 nan 4.420 nan 0.000 0.286 486 P C -0.114 177.254 177.300 0.113 0.000 1.292 486 P CA -0.395 62.789 63.100 0.140 0.000 0.842 486 P CB 1.646 33.403 31.700 0.096 0.000 1.207 487 A N 1.521 124.387 122.820 0.076 0.000 2.498 487 A HA 0.410 4.728 4.320 -0.004 0.000 0.239 487 A C 0.636 178.281 177.584 0.103 0.000 1.068 487 A CA 0.225 52.315 52.037 0.089 0.000 0.766 487 A CB -0.399 18.660 19.000 0.097 0.000 1.003 487 A HN 0.720 nan 8.150 nan 0.000 0.497 488 R N 0.444 121.015 120.500 0.117 0.000 2.690 488 R HA 0.541 4.879 4.340 -0.004 0.000 0.269 488 R C -1.814 174.564 176.300 0.131 0.000 1.037 488 R CA -0.979 55.186 56.100 0.108 0.000 0.877 488 R CB 0.675 31.031 30.300 0.094 0.000 1.255 488 R HN 0.326 nan 8.270 nan 0.000 0.467 489 V N 1.535 121.519 119.914 0.116 0.000 2.637 489 V HA 0.237 4.355 4.120 -0.004 0.000 0.296 489 V C 0.425 176.583 176.094 0.107 0.000 1.046 489 V CA 0.273 62.655 62.300 0.137 0.000 1.066 489 V CB 1.299 33.175 31.823 0.088 0.000 0.968 489 V HN 0.899 nan 8.190 nan 0.000 0.483 490 T N -0.255 114.364 114.554 0.110 0.000 3.053 490 T HA 0.333 4.681 4.350 -0.004 0.000 0.363 490 T C -0.039 174.710 174.700 0.082 0.000 1.239 490 T CA -0.678 61.475 62.100 0.088 0.000 1.071 490 T CB 0.490 69.406 68.868 0.080 0.000 1.089 490 T HN 0.771 nan 8.240 nan 0.000 0.527 491 D N 1.581 122.024 120.400 0.072 0.000 2.388 491 D HA 0.107 4.745 4.640 -0.004 0.000 0.221 491 D C 0.553 176.885 176.300 0.053 0.000 1.133 491 D CA -0.476 53.560 54.000 0.060 0.000 0.831 491 D CB 0.275 41.104 40.800 0.049 0.000 0.962 491 D HN 0.565 nan 8.370 nan 0.000 0.502 492 K N 0.577 121.016 120.400 0.064 0.000 2.972 492 K HA 0.231 4.549 4.320 -0.004 0.000 0.209 492 K C -0.383 176.270 176.600 0.089 0.000 1.128 492 K CA -0.543 55.783 56.287 0.065 0.000 1.024 492 K CB 1.210 33.749 32.500 0.065 0.000 0.754 492 K HN 0.020 nan 8.250 nan 0.000 0.454 493 I N 1.922 122.549 120.570 0.095 0.000 2.440 493 I HA 0.236 4.403 4.170 -0.004 0.000 0.294 493 I C 0.751 176.948 176.117 0.133 0.000 0.995 493 I CA -0.090 61.291 61.300 0.135 0.000 1.306 493 I CB 1.217 39.297 38.000 0.134 0.000 1.407 493 I HN 0.175 nan 8.210 nan 0.000 0.501 494 S N 5.267 121.088 115.700 0.201 0.000 2.625 494 S HA 0.858 5.326 4.470 -0.004 0.000 0.271 494 S C -0.938 173.878 174.600 0.360 0.000 1.161 494 S CA -0.762 57.517 58.200 0.133 0.000 0.820 494 S CB 2.538 65.759 63.200 0.035 0.000 1.137 494 S HN 0.468 nan 8.310 nan 0.000 0.470 495 F N -1.373 118.692 119.950 0.191 0.000 2.662 495 F HA 0.879 5.404 4.527 -0.003 0.000 0.312 495 F C -1.383 174.515 175.800 0.164 0.000 1.113 495 F CA -1.084 57.086 58.000 0.284 0.000 0.951 495 F CB 1.349 40.488 39.000 0.231 0.000 1.344 495 F HN 0.670 nan 8.300 nan 0.000 0.462 496 K N 1.342 122.032 120.400 0.483 0.000 2.378 496 K HA 0.397 4.714 4.320 -0.004 0.000 0.252 496 K C -2.264 174.380 176.600 0.073 0.000 0.931 496 K CA -0.880 55.460 56.287 0.087 0.000 0.794 496 K CB 2.730 35.045 32.500 -0.309 0.000 1.181 496 K HN 0.769 nan 8.250 nan 0.000 0.425 497 Y N 3.109 123.355 120.300 -0.090 0.000 2.356 497 Y HA 0.375 4.923 4.550 -0.004 0.000 0.334 497 Y C -1.339 174.522 175.900 -0.064 0.000 0.958 497 Y CA -0.973 57.196 58.100 0.115 0.000 1.196 497 Y CB 0.478 39.183 38.460 0.409 0.000 1.137 497 Y HN 0.425 nan 8.280 nan 0.000 0.485 498 F N 6.481 126.361 119.950 -0.118 0.000 2.394 498 F HA 0.591 5.116 4.527 -0.004 0.000 0.340 498 F C -0.103 175.640 175.800 -0.095 0.000 1.105 498 F CA -0.412 57.545 58.000 -0.072 0.000 1.124 498 F CB 1.144 40.041 39.000 -0.171 0.000 1.145 498 F HN 0.317 nan 8.300 nan 0.000 0.505 499 M N 2.187 121.942 119.600 0.257 0.000 2.572 499 M HA 0.291 4.768 4.480 -0.004 0.000 0.299 499 M C -1.465 174.968 176.300 0.222 0.000 1.205 499 M CA -0.888 54.529 55.300 0.196 0.000 0.876 499 M CB 2.289 35.043 32.600 0.256 0.000 1.728 499 M HN 0.390 nan 8.290 nan 0.000 0.458 500 D N 2.345 122.815 120.400 0.116 0.000 2.349 500 D HA 0.352 4.990 4.640 -0.004 0.000 0.232 500 D C -0.696 175.656 176.300 0.087 0.000 1.071 500 D CA -0.210 53.869 54.000 0.131 0.000 0.832 500 D CB 1.059 41.900 40.800 0.069 0.000 1.086 500 D HN 0.632 nan 8.370 nan 0.000 0.504 501 L N 3.453 124.790 121.223 0.189 0.000 2.984 501 L HA 0.059 4.396 4.340 -0.004 0.000 0.246 501 L C 2.064 178.982 176.870 0.080 0.000 1.268 501 L CA -0.222 54.674 54.840 0.093 0.000 1.054 501 L CB 0.021 42.090 42.059 0.017 0.000 1.393 501 L HN 0.339 nan 8.230 nan 0.000 0.532 502 S N -0.149 115.600 115.700 0.082 0.000 2.400 502 S HA -0.222 4.245 4.470 -0.004 0.000 0.232 502 S C 1.751 176.359 174.600 0.013 0.000 1.025 502 S CA 1.378 59.613 58.200 0.059 0.000 0.993 502 S CB -0.188 63.041 63.200 0.048 0.000 0.808 502 S HN 0.665 nan 8.310 nan 0.000 0.478 503 E N 1.550 121.752 120.200 0.003 0.000 2.274 503 E HA -0.095 4.253 4.350 -0.004 0.000 0.194 503 E C 1.926 178.474 176.600 -0.088 0.000 0.996 503 E CA 0.687 57.079 56.400 -0.013 0.000 0.840 503 E CB -0.423 29.305 29.700 0.046 0.000 0.772 503 E HN 0.534 nan 8.360 nan 0.000 0.491 504 I N 1.490 122.043 120.570 -0.028 0.000 2.277 504 I HA -0.147 4.021 4.170 -0.004 0.000 0.243 504 I C 2.680 178.721 176.117 -0.127 0.000 1.094 504 I CA 0.495 61.754 61.300 -0.069 0.000 1.393 504 I CB -1.157 36.873 38.000 0.051 0.000 1.078 504 I HN -0.026 nan 8.210 nan 0.000 0.417 505 V N 1.786 121.665 119.914 -0.059 0.000 2.332 505 V HA -0.259 3.859 4.120 -0.004 0.000 0.248 505 V C 2.843 178.895 176.094 -0.070 0.000 1.055 505 V CA 1.887 64.165 62.300 -0.037 0.000 1.038 505 V CB -1.206 30.630 31.823 0.021 0.000 0.651 505 V HN 0.462 nan 8.190 nan 0.000 0.450 506 A N -0.242 122.525 122.820 -0.088 0.000 2.015 506 A HA 0.029 4.346 4.320 -0.004 0.000 0.219 506 A C 2.223 179.709 177.584 -0.163 0.000 1.163 506 A CA 1.637 53.616 52.037 -0.096 0.000 0.646 506 A CB -0.490 18.466 19.000 -0.074 0.000 0.806 506 A HN 0.594 nan 8.150 nan 0.000 0.448 507 A N -1.655 120.981 122.820 -0.306 0.000 2.238 507 A HA 0.415 4.733 4.320 -0.004 0.000 0.208 507 A C 1.697 179.151 177.584 -0.217 0.000 1.177 507 A CA 1.103 52.886 52.037 -0.422 0.000 0.804 507 A CB -0.885 17.433 19.000 -1.137 0.000 0.823 507 A HN 1.846 nan 8.150 nan 0.000 0.482 508 G N -0.824 107.892 108.800 -0.140 0.000 2.160 508 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.244 508 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.244 508 G C -0.153 174.715 174.900 -0.052 0.000 1.022 508 G CA 0.321 45.379 45.100 -0.070 0.000 0.741 508 G HN 0.306 nan 8.290 nan 0.000 0.508 509 I N 0.209 120.737 120.570 -0.070 0.000 2.603 509 I HA 0.394 4.562 4.170 -0.004 0.000 0.300 509 I C -0.201 175.903 176.117 -0.022 0.000 1.017 509 I CA -1.561 59.725 61.300 -0.024 0.000 1.098 509 I CB 1.705 39.711 38.000 0.011 0.000 1.279 509 I HN 0.055 nan 8.210 nan 0.000 0.437 510 D N 7.170 127.565 120.400 -0.009 0.000 2.339 510 D HA 0.186 4.824 4.640 -0.004 0.000 0.256 510 D C -1.763 174.504 176.300 -0.054 0.000 1.214 510 D CA -1.786 52.203 54.000 -0.019 0.000 0.877 510 D CB 1.831 42.630 40.800 -0.001 0.000 1.111 510 D HN 0.156 nan 8.370 nan 0.000 0.478 511 P HA -0.094 nan 4.420 nan 0.000 0.218 511 P C 1.365 178.541 177.300 -0.206 0.000 1.148 511 P CA 0.902 63.827 63.100 -0.292 0.000 0.822 511 P CB 0.201 31.393 31.700 -0.846 0.000 0.784 512 L N -0.999 120.155 121.223 -0.114 0.000 2.465 512 L HA -0.043 4.295 4.340 -0.004 0.000 0.224 512 L C 2.039 178.900 176.870 -0.014 0.000 1.145 512 L CA 1.298 56.122 54.840 -0.026 0.000 0.834 512 L CB -0.886 41.192 42.059 0.033 0.000 0.944 512 L HN 0.114 nan 8.230 nan 0.000 0.451 513 S N -0.915 114.776 115.700 -0.016 0.000 2.548 513 S HA 0.154 4.622 4.470 -0.004 0.000 0.215 513 S C 0.821 175.419 174.600 -0.002 0.000 0.976 513 S CA -0.415 57.782 58.200 -0.004 0.000 0.908 513 S CB -0.276 62.926 63.200 0.004 0.000 0.781 513 S HN 0.213 nan 8.310 nan 0.000 0.519 514 L N 2.207 123.431 121.223 0.002 0.000 2.483 514 L HA 0.211 4.549 4.340 -0.004 0.000 0.275 514 L C -0.112 176.748 176.870 -0.017 0.000 1.220 514 L CA -0.475 54.368 54.840 0.004 0.000 0.833 514 L CB 0.436 42.519 42.059 0.040 0.000 1.102 514 L HN 0.070 nan 8.230 nan 0.000 0.490 515 V N 1.285 121.173 119.914 -0.045 0.000 2.383 515 V HA 0.254 4.371 4.120 -0.004 0.000 0.275 515 V C 0.475 176.539 176.094 -0.050 0.000 1.036 515 V CA -0.513 61.757 62.300 -0.050 0.000 0.889 515 V CB 1.253 33.035 31.823 -0.068 0.000 0.985 515 V HN 0.907 nan 8.190 nan 0.000 0.459 516 T N 1.867 116.406 114.554 -0.025 0.000 2.925 516 T HA 0.854 5.202 4.350 -0.004 0.000 0.285 516 T C -0.192 174.502 174.700 -0.011 0.000 1.021 516 T CA -0.403 61.698 62.100 0.002 0.000 1.042 516 T CB 1.832 70.711 68.868 0.018 0.000 1.037 516 T HN 0.902 nan 8.240 nan 0.000 0.481 517 S N 0.425 116.132 115.700 0.012 0.000 2.611 517 S HA 0.729 5.197 4.470 -0.004 0.000 0.268 517 S C -1.050 173.576 174.600 0.043 0.000 1.156 517 S CA -0.951 57.248 58.200 -0.001 0.000 0.817 517 S CB 1.531 64.703 63.200 -0.045 0.000 1.122 517 S HN 1.146 nan 8.310 nan 0.000 0.466 518 S N 0.706 116.424 115.700 0.031 0.000 2.677 518 S HA 0.449 4.917 4.470 -0.004 0.000 0.283 518 S C -0.011 174.612 174.600 0.039 0.000 1.159 518 S CA -0.482 57.755 58.200 0.062 0.000 1.001 518 S CB 0.739 63.981 63.200 0.070 0.000 1.032 518 S HN 0.861 nan 8.310 nan 0.000 0.487 519 N N 3.559 122.292 118.700 0.056 0.000 2.353 519 N HA 0.117 4.855 4.740 -0.004 0.000 0.185 519 N C -0.297 175.310 175.510 0.161 0.000 1.098 519 N CA 0.220 53.310 53.050 0.067 0.000 0.872 519 N CB -0.056 38.453 38.487 0.037 0.000 0.970 519 N HN 0.606 nan 8.380 nan 0.000 0.467 520 Y N 0.344 120.654 120.300 0.017 0.000 2.565 520 Y HA 0.514 5.062 4.550 -0.004 0.000 0.330 520 Y C -1.730 174.197 175.900 0.045 0.000 1.150 520 Y CA -0.899 57.215 58.100 0.024 0.000 1.055 520 Y CB 1.344 39.815 38.460 0.018 0.000 1.337 520 Y HN 0.188 nan 8.280 nan 0.000 0.457 521 S N 3.342 118.431 115.700 -1.018 0.000 2.579 521 S HA 0.421 4.888 4.470 -0.004 0.000 0.290 521 S C -1.978 172.208 174.600 -0.691 0.000 1.123 521 S CA -1.155 56.660 58.200 -0.641 0.000 0.894 521 S CB 1.315 64.383 63.200 -0.220 0.000 1.095 521 S HN 0.678 nan 8.310 nan 0.000 0.450 522 E N 1.070 121.021 120.200 -0.416 0.000 2.349 522 E HA 0.592 4.939 4.350 -0.004 0.000 0.265 522 E C 0.382 176.906 176.600 -0.127 0.000 1.064 522 E CA -0.178 56.095 56.400 -0.213 0.000 0.886 522 E CB 1.016 30.679 29.700 -0.063 0.000 1.036 522 E HN 1.551 nan 8.360 nan 0.000 0.413 523 G N 1.994 110.745 108.800 -0.082 0.000 3.322 523 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.686 523 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.686 523 G C 0.340 175.204 174.900 -0.059 0.000 1.015 523 G CA 0.015 45.086 45.100 -0.049 0.000 0.826 523 G HN 0.643 nan 8.290 nan 0.000 0.538 524 K N 0.828 121.205 120.400 -0.038 0.000 2.366 524 K HA 0.026 4.343 4.320 -0.004 0.000 0.198 524 K C 1.339 177.917 176.600 -0.036 0.000 1.044 524 K CA 1.323 57.587 56.287 -0.038 0.000 0.973 524 K CB 0.111 32.597 32.500 -0.023 0.000 0.767 524 K HN 0.493 nan 8.250 nan 0.000 0.475 525 N N 0.863 119.545 118.700 -0.031 0.000 2.353 525 N HA 0.001 4.738 4.740 -0.004 0.000 0.185 525 N C -0.528 174.955 175.510 -0.044 0.000 1.098 525 N CA -0.056 52.975 53.050 -0.031 0.000 0.872 525 N CB 0.356 38.831 38.487 -0.019 0.000 0.970 525 N HN 0.110 nan 8.380 nan 0.000 0.467 526 T N 1.851 116.374 114.554 -0.051 0.000 2.792 526 T HA -0.023 4.325 4.350 -0.004 0.000 0.286 526 T C 0.202 174.853 174.700 -0.081 0.000 0.970 526 T CA 0.724 62.785 62.100 -0.065 0.000 1.187 526 T CB 0.377 69.208 68.868 -0.062 0.000 0.915 526 T HN 0.014 nan 8.240 nan 0.000 0.529 527 K N 3.712 124.048 120.400 -0.107 0.000 2.450 527 K HA 0.487 4.805 4.320 -0.004 0.000 0.257 527 K C -1.217 175.281 176.600 -0.171 0.000 0.953 527 K CA -0.657 55.561 56.287 -0.115 0.000 0.844 527 K CB 1.115 33.556 32.500 -0.098 0.000 1.103 527 K HN 0.322 nan 8.250 nan 0.000 0.429 528 V N 4.458 124.279 119.914 -0.155 0.000 2.370 528 V HA 0.343 4.461 4.120 -0.004 0.000 0.279 528 V C 0.222 176.216 176.094 -0.166 0.000 1.029 528 V CA -0.628 61.548 62.300 -0.207 0.000 0.870 528 V CB 0.988 32.724 31.823 -0.146 0.000 0.984 528 V HN 0.971 nan 8.190 nan 0.000 0.451 529 S N 4.494 120.072 115.700 -0.203 0.000 2.634 529 S HA 0.626 5.093 4.470 -0.004 0.000 0.261 529 S C 0.575 175.093 174.600 -0.136 0.000 1.271 529 S CA 0.019 58.118 58.200 -0.168 0.000 0.985 529 S CB 1.311 64.382 63.200 -0.215 0.000 0.968 529 S HN 0.965 nan 8.310 nan 0.000 0.568 530 G N -0.525 108.209 108.800 -0.110 0.000 2.563 530 G HA2 0.473 4.430 3.960 -0.004 0.000 0.283 530 G HA3 0.473 4.430 3.960 -0.004 0.000 0.283 530 G C -0.563 174.286 174.900 -0.086 0.000 1.309 530 G CA -0.894 44.163 45.100 -0.071 0.000 1.022 530 G HN 0.814 nan 8.290 nan 0.000 0.501 531 V N 0.356 120.252 119.914 -0.030 0.000 2.529 531 V HA 0.223 4.341 4.120 -0.004 0.000 0.292 531 V C 0.344 176.441 176.094 0.005 0.000 1.028 531 V CA 0.380 62.682 62.300 0.005 0.000 1.074 531 V CB 0.373 32.224 31.823 0.048 0.000 0.958 531 V HN 0.363 nan 8.190 nan 0.000 0.481 532 L N 7.565 128.751 121.223 -0.062 0.000 2.342 532 L HA 0.579 4.917 4.340 -0.004 0.000 0.271 532 L C -2.321 174.704 176.870 0.259 0.000 1.008 532 L CA -1.990 52.827 54.840 -0.038 0.000 0.818 532 L CB 2.740 44.544 42.059 -0.424 0.000 1.296 532 L HN 0.412 nan 8.230 nan 0.000 0.427 533 P HA 0.003 nan 4.420 nan 0.000 0.278 533 P C -0.871 176.599 177.300 0.283 0.000 1.238 533 P CA -0.053 63.093 63.100 0.076 0.000 0.794 533 P CB 1.683 33.391 31.700 0.014 0.000 0.955 534 W N 2.240 123.529 121.300 -0.018 0.000 4.271 534 W HA 0.186 4.844 4.660 -0.004 0.000 0.208 534 W C -0.522 175.959 176.519 -0.064 0.000 0.940 534 W CA 0.608 57.995 57.345 0.069 0.000 2.040 534 W CB 0.461 30.037 29.460 0.194 0.000 0.875 534 W HN 0.247 nan 8.180 nan 0.000 0.877 535 D N 0.147 120.601 120.400 0.090 0.000 2.586 535 D HA 0.153 4.791 4.640 -0.004 0.000 0.254 535 D C 0.571 176.825 176.300 -0.077 0.000 1.248 535 D CA -0.070 53.889 54.000 -0.068 0.000 0.843 535 D CB 0.749 41.568 40.800 0.031 0.000 1.332 535 D HN -0.073 nan 8.370 nan 0.000 0.523 536 V N 1.397 121.210 119.914 -0.169 0.000 2.568 536 V HA -0.178 3.940 4.120 -0.004 0.000 0.253 536 V C 2.259 178.334 176.094 -0.033 0.000 1.072 536 V CA 1.831 64.035 62.300 -0.160 0.000 1.084 536 V CB -0.435 31.312 31.823 -0.126 0.000 0.676 536 V HN 0.458 nan 8.190 nan 0.000 0.469 537 S N 0.483 116.162 115.700 -0.035 0.000 2.419 537 S HA -0.130 4.338 4.470 -0.004 0.000 0.235 537 S C 1.484 176.091 174.600 0.012 0.000 1.019 537 S CA 1.187 59.380 58.200 -0.011 0.000 0.982 537 S CB -0.257 62.926 63.200 -0.028 0.000 0.789 537 S HN 0.665 nan 8.310 nan 0.000 0.490 538 N N 1.128 119.840 118.700 0.020 0.000 2.235 538 N HA 0.172 4.909 4.740 -0.004 0.000 0.231 538 N C -0.608 174.952 175.510 0.083 0.000 1.177 538 N CA -0.039 53.039 53.050 0.046 0.000 0.874 538 N CB 0.331 38.844 38.487 0.044 0.000 1.097 538 N HN 0.214 nan 8.380 nan 0.000 0.518 539 N N 0.217 118.976 118.700 0.098 0.000 2.725 539 N HA -0.141 4.597 4.740 -0.004 0.000 0.249 539 N C -0.722 174.949 175.510 0.268 0.000 1.103 539 N CA 0.451 53.631 53.050 0.218 0.000 0.707 539 N CB -1.391 37.224 38.487 0.213 0.000 1.043 539 N HN 0.020 nan 8.380 nan 0.000 0.553 540 V N 1.417 121.402 119.914 0.119 0.000 2.383 540 V HA 0.408 4.526 4.120 -0.004 0.000 0.275 540 V C 0.193 176.368 176.094 0.134 0.000 1.036 540 V CA -0.202 62.230 62.300 0.221 0.000 0.889 540 V CB 0.619 32.602 31.823 0.267 0.000 0.985 540 V HN 0.088 nan 8.190 nan 0.000 0.459 541 Y N 4.319 124.829 120.300 0.351 0.000 2.662 541 Y HA 0.789 5.337 4.550 -0.004 0.000 0.335 541 Y C -0.187 175.966 175.900 0.422 0.000 1.066 541 Y CA -1.065 57.266 58.100 0.386 0.000 1.116 541 Y CB 2.012 40.621 38.460 0.248 0.000 1.308 541 Y HN 0.689 nan 8.280 nan 0.000 0.502 542 Y N -2.727 117.731 120.300 0.263 0.000 2.670 542 Y HA 0.824 5.372 4.550 -0.004 0.000 0.334 542 Y C -2.232 173.683 175.900 0.025 0.000 1.185 542 Y CA -1.542 56.552 58.100 -0.009 0.000 1.053 542 Y CB 0.872 39.040 38.460 -0.487 0.000 1.298 542 Y HN 0.290 nan 8.280 nan 0.000 0.459 543 V N 2.468 122.372 119.914 -0.016 0.000 2.417 543 V HA 0.339 4.456 4.120 -0.004 0.000 0.291 543 V C -0.915 175.042 176.094 -0.228 0.000 1.024 543 V CA -0.661 61.531 62.300 -0.181 0.000 0.861 543 V CB 1.373 33.152 31.823 -0.073 0.000 0.985 543 V HN 0.775 nan 8.190 nan 0.000 0.436 544 N N 3.571 122.062 118.700 -0.349 0.000 2.426 544 N HA 0.524 5.262 4.740 -0.004 0.000 0.275 544 N C -1.104 174.167 175.510 -0.398 0.000 1.019 544 N CA -0.249 52.660 53.050 -0.235 0.000 0.941 544 N CB 1.621 40.021 38.487 -0.145 0.000 1.123 544 N HN 0.392 nan 8.380 nan 0.000 0.486 545 V N 2.881 122.431 119.914 -0.607 0.000 2.350 545 V HA 0.272 4.389 4.120 -0.004 0.000 0.285 545 V C -0.567 175.195 176.094 -0.555 0.000 1.014 545 V CA -0.804 61.028 62.300 -0.779 0.000 0.831 545 V CB 1.137 32.026 31.823 -1.556 0.000 1.000 545 V HN 0.676 nan 8.190 nan 0.000 0.433 546 D N 4.057 124.271 120.400 -0.311 0.000 2.233 546 D HA 0.462 5.099 4.640 -0.004 0.000 0.240 546 D C 0.293 176.525 176.300 -0.113 0.000 1.074 546 D CA -0.226 53.674 54.000 -0.168 0.000 0.838 546 D CB 1.768 42.499 40.800 -0.116 0.000 1.124 546 D HN 0.423 nan 8.370 nan 0.000 0.475 547 L N 2.598 123.793 121.223 -0.047 0.000 2.910 547 L HA 0.195 4.533 4.340 -0.004 0.000 0.252 547 L C 0.564 177.440 176.870 0.010 0.000 1.195 547 L CA -0.216 54.620 54.840 -0.006 0.000 1.003 547 L CB 0.383 42.468 42.059 0.044 0.000 1.328 547 L HN 0.292 nan 8.230 nan 0.000 0.540 548 T N 0.604 115.159 114.554 0.002 0.000 2.934 548 T HA 0.259 4.607 4.350 -0.004 0.000 0.306 548 T C 1.265 175.970 174.700 0.008 0.000 1.042 548 T CA 1.303 63.411 62.100 0.013 0.000 1.145 548 T CB 1.063 69.935 68.868 0.007 0.000 0.982 548 T HN 0.628 nan 8.240 nan 0.000 0.544 549 G N 2.573 111.383 108.800 0.017 0.000 2.258 549 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.233 549 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.233 549 G C 0.033 174.946 174.900 0.021 0.000 1.006 549 G CA -0.457 44.651 45.100 0.013 0.000 0.620 549 G HN 0.635 nan 8.290 nan 0.000 0.511 550 E N 0.950 121.166 120.200 0.026 0.000 2.344 550 E HA 0.207 4.555 4.350 -0.004 0.000 0.270 550 E C 0.263 176.901 176.600 0.063 0.000 1.021 550 E CA -0.377 56.045 56.400 0.036 0.000 0.887 550 E CB 0.818 30.536 29.700 0.030 0.000 0.997 550 E HN 0.343 nan 8.360 nan 0.000 0.429 551 N N 3.855 122.607 118.700 0.086 0.000 3.178 551 N HA 0.066 4.804 4.740 -0.004 0.000 0.300 551 N C -0.747 174.904 175.510 0.236 0.000 1.242 551 N CA -0.083 53.056 53.050 0.148 0.000 1.192 551 N CB -0.522 38.051 38.487 0.143 0.000 1.463 551 N HN 0.337 nan 8.380 nan 0.000 0.539 552 I N 3.158 123.824 120.570 0.159 0.000 2.396 552 I HA 0.185 4.352 4.170 -0.004 0.000 0.289 552 I C -0.391 175.842 176.117 0.194 0.000 1.056 552 I CA -0.801 60.561 61.300 0.104 0.000 1.365 552 I CB -0.019 38.013 38.000 0.053 0.000 1.407 552 I HN 0.299 nan 8.210 nan 0.000 0.509 553 Y N 5.696 126.047 120.300 0.084 0.000 2.571 553 Y HA 0.543 5.091 4.550 -0.004 0.000 0.341 553 Y C -2.869 173.132 175.900 0.168 0.000 1.076 553 Y CA -3.055 55.110 58.100 0.108 0.000 1.029 553 Y CB 1.272 39.789 38.460 0.095 0.000 1.308 553 Y HN 0.275 nan 8.280 nan 0.000 0.461 554 P HA 0.221 nan 4.420 nan 0.000 0.230 554 P C 0.162 177.684 177.300 0.369 0.000 1.791 554 P CA 0.517 63.786 63.100 0.281 0.000 1.020 554 P CB -0.151 31.705 31.700 0.259 0.000 1.977 555 G N 0.123 109.115 108.800 0.321 0.000 5.021 555 G HA2 0.514 4.472 3.960 -0.004 0.000 0.254 555 G HA3 0.514 4.472 3.960 -0.004 0.000 0.254 555 G C 0.039 175.208 174.900 0.449 0.000 0.932 555 G CA -0.140 45.330 45.100 0.616 0.000 0.743 555 G HN 0.636 nan 8.290 nan 0.000 0.441 556 G N -0.704 108.194 108.800 0.164 0.000 2.358 556 G HA2 0.261 4.219 3.960 -0.004 0.000 0.301 556 G HA3 0.261 4.219 3.960 -0.004 0.000 0.301 556 G C 0.169 175.116 174.900 0.079 0.000 1.539 556 G CA -0.528 44.649 45.100 0.128 0.000 0.893 556 G HN 0.039 nan 8.290 nan 0.000 0.636 557 Q N -0.117 119.731 119.800 0.080 0.000 2.124 557 Q HA -0.065 4.273 4.340 -0.004 0.000 0.202 557 Q C 2.539 178.600 176.000 0.102 0.000 0.977 557 Q CA 1.912 57.776 55.803 0.103 0.000 0.850 557 Q CB -0.043 28.743 28.738 0.080 0.000 0.901 557 Q HN 0.428 nan 8.270 nan 0.000 0.429 558 S N 0.378 116.114 115.700 0.060 0.000 2.421 558 S HA 0.039 4.506 4.470 -0.004 0.000 0.224 558 S C 2.031 176.613 174.600 -0.031 0.000 1.035 558 S CA 0.592 58.812 58.200 0.034 0.000 0.953 558 S CB -0.028 63.198 63.200 0.044 0.000 0.810 558 S HN 0.448 nan 8.310 nan 0.000 0.497 559 A N 1.055 123.815 122.820 -0.101 0.000 1.940 559 A HA -0.179 4.139 4.320 -0.004 0.000 0.219 559 A C 2.369 179.748 177.584 -0.342 0.000 1.176 559 A CA 1.722 53.547 52.037 -0.354 0.000 0.631 559 A CB -1.208 17.325 19.000 -0.778 0.000 0.814 559 A HN 0.786 nan 8.150 nan 0.000 0.446 560 C N -0.693 118.524 119.300 -0.139 0.000 2.626 560 C HA 0.480 4.938 4.460 -0.004 0.000 0.266 560 C C 1.085 176.070 174.990 -0.008 0.000 1.317 560 C CA -0.122 58.888 59.018 -0.013 0.000 1.716 560 C CB -1.659 26.203 27.740 0.203 0.000 1.819 560 C HN 0.620 nan 8.230 nan 0.000 0.578 561 R N -0.386 120.069 120.500 -0.074 0.000 2.854 561 R HA 0.796 5.134 4.340 -0.004 0.000 0.271 561 R C -1.233 174.964 176.300 -0.172 0.000 0.994 561 R CA -0.641 55.309 56.100 -0.250 0.000 0.945 561 R CB 0.952 30.996 30.300 -0.427 0.000 1.194 561 R HN 0.031 nan 8.270 nan 0.000 0.476 562 R N 1.473 121.854 120.500 -0.198 0.000 2.510 562 R HA 0.223 4.561 4.340 -0.004 0.000 0.294 562 R C -1.291 174.972 176.300 -0.062 0.000 1.056 562 R CA -0.653 55.398 56.100 -0.082 0.000 0.918 562 R CB 1.955 32.243 30.300 -0.020 0.000 1.187 562 R HN 0.864 nan 8.270 nan 0.000 0.437 563 E N 2.314 122.505 120.200 -0.015 0.000 2.266 563 E HA 0.501 4.849 4.350 -0.004 0.000 0.277 563 E C -1.001 175.655 176.600 0.093 0.000 1.018 563 E CA -0.681 55.756 56.400 0.062 0.000 0.840 563 E CB 1.364 31.165 29.700 0.168 0.000 1.082 563 E HN 0.195 nan 8.360 nan 0.000 0.395 564 V N 4.105 124.133 119.914 0.191 0.000 2.668 564 V HA 0.242 4.359 4.120 -0.004 0.000 0.304 564 V C -0.898 175.399 176.094 0.339 0.000 1.071 564 V CA -0.872 61.579 62.300 0.252 0.000 0.894 564 V CB 1.795 33.842 31.823 0.373 0.000 1.008 564 V HN 0.731 nan 8.190 nan 0.000 0.425 565 Q N 4.370 124.337 119.800 0.278 0.000 2.322 565 Q HA 0.779 5.117 4.340 -0.004 0.000 0.265 565 Q C -1.306 174.830 176.000 0.226 0.000 0.985 565 Q CA -0.466 55.449 55.803 0.187 0.000 0.849 565 Q CB 2.622 31.458 28.738 0.164 0.000 1.274 565 Q HN 0.767 nan 8.270 nan 0.000 0.449 566 F N -0.814 119.160 119.950 0.040 0.000 2.613 566 F HA 0.734 5.258 4.527 -0.004 0.000 0.310 566 F C -1.136 174.645 175.800 -0.032 0.000 1.085 566 F CA -1.232 56.766 58.000 -0.003 0.000 0.945 566 F CB 1.623 40.623 39.000 0.001 0.000 1.298 566 F HN 0.345 nan 8.300 nan 0.000 0.455 567 R N 2.517 123.045 120.500 0.048 0.000 2.750 567 R HA 0.825 5.162 4.340 -0.004 0.000 0.281 567 R C -2.202 174.111 176.300 0.023 0.000 0.972 567 R CA -0.794 55.278 56.100 -0.046 0.000 0.912 567 R CB 2.021 32.233 30.300 -0.147 0.000 1.187 567 R HN 0.831 nan 8.270 nan 0.000 0.464 568 I N 2.480 123.051 120.570 0.001 0.000 2.465 568 I HA 0.603 4.770 4.170 -0.004 0.000 0.291 568 I C -0.718 175.201 176.117 -0.329 0.000 1.014 568 I CA -0.363 60.915 61.300 -0.036 0.000 1.093 568 I CB 2.160 40.266 38.000 0.178 0.000 1.267 568 I HN 0.766 nan 8.210 nan 0.000 0.431 569 A N 3.993 126.615 122.820 -0.330 0.000 2.486 569 A HA 0.958 5.275 4.320 -0.004 0.000 0.300 569 A C -0.673 176.719 177.584 -0.320 0.000 1.048 569 A CA -0.557 51.222 52.037 -0.431 0.000 0.696 569 A CB 1.415 20.256 19.000 -0.266 0.000 1.278 569 A HN 0.825 nan 8.150 nan 0.000 0.405 570 A N 2.163 124.770 122.820 -0.356 0.000 2.242 570 A HA 0.855 5.173 4.320 -0.004 0.000 0.304 570 A C -2.584 174.939 177.584 -0.101 0.000 1.100 570 A CA -1.767 50.207 52.037 -0.104 0.000 0.860 570 A CB -0.380 18.619 19.000 -0.001 0.000 1.168 570 A HN 0.558 nan 8.150 nan 0.000 0.503 571 P HA 0.334 nan 4.420 nan 0.000 0.265 571 P C 0.104 177.363 177.300 -0.069 0.000 1.187 571 P CA 0.714 63.795 63.100 -0.030 0.000 0.766 571 P CB 0.107 31.826 31.700 0.031 0.000 0.820 572 Q N 2.132 121.901 119.800 -0.051 0.000 2.386 572 Q HA 0.375 4.712 4.340 -0.004 0.000 0.282 572 Q C 1.554 177.528 176.000 -0.044 0.000 1.050 572 Q CA 0.369 56.144 55.803 -0.046 0.000 0.918 572 Q CB -0.948 nan 28.738 nan 0.000 1.266 572 Q HN 0.946 nan 8.270 nan 0.000 0.423 573 G N 0.394 109.166 108.800 -0.046 0.000 2.234 573 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.260 573 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.260 573 G C 0.746 175.605 174.900 -0.069 0.000 0.987 573 G CA 1.140 46.216 45.100 -0.041 0.000 0.625 573 G HN 2.034 nan 8.290 nan 0.000 0.532 574 T N -1.546 112.926 114.554 -0.137 0.000 2.899 574 T HA 0.594 4.941 4.350 -0.004 0.000 0.284 574 T C 1.019 175.539 174.700 -0.300 0.000 1.004 574 T CA 0.970 62.908 62.100 -0.269 0.000 1.043 574 T CB 1.754 70.291 68.868 -0.553 0.000 1.013 574 T HN 1.130 nan 8.240 nan 0.000 0.518 575 T N -1.936 112.434 114.554 -0.305 0.000 3.275 575 T HA 0.153 4.501 4.350 -0.004 0.000 0.298 575 T C 0.747 175.411 174.700 -0.060 0.000 0.988 575 T CA -0.483 61.531 62.100 -0.142 0.000 0.936 575 T CB -0.677 68.171 68.868 -0.034 0.000 1.159 575 T HN 0.777 nan 8.240 nan 0.000 0.519 576 Y N -1.469 118.896 120.300 0.108 0.000 2.500 576 Y HA 0.427 4.974 4.550 -0.004 0.000 0.270 576 Y C 0.971 176.951 175.900 0.134 0.000 1.134 576 Y CA -2.693 55.464 58.100 0.096 0.000 1.293 576 Y CB -0.423 38.083 38.460 0.076 0.000 1.063 576 Y HN 0.385 nan 8.280 nan 0.000 0.534 577 W N 4.508 125.798 121.300 -0.016 0.000 2.385 577 W HA 0.027 4.684 4.660 -0.004 0.000 0.336 577 W C -0.837 175.685 176.519 0.004 0.000 1.351 577 W CA 0.450 57.815 57.345 0.033 0.000 1.295 577 W CB 0.460 29.878 29.460 -0.070 0.000 1.239 577 W HN 0.241 nan 8.180 nan 0.000 0.565 578 N N 8.333 126.732 118.700 -0.501 0.000 2.617 578 N HA 0.239 4.977 4.740 -0.004 0.000 0.263 578 N C -1.693 173.384 175.510 -0.721 0.000 1.074 578 N CA -2.122 50.657 53.050 -0.453 0.000 0.841 578 N CB 1.513 39.880 38.487 -0.200 0.000 1.221 578 N HN 0.140 nan 8.380 nan 0.000 0.529 579 P HA -0.078 nan 4.420 nan 0.000 0.229 579 P C 0.558 177.537 177.300 -0.535 0.000 1.160 579 P CA 0.643 63.187 63.100 -0.926 0.000 0.777 579 P CB 0.474 31.334 31.700 -1.400 0.000 0.814 580 K N 0.999 121.247 120.400 -0.253 0.000 2.280 580 K HA -0.075 4.243 4.320 -0.004 0.000 0.202 580 K C 1.302 177.900 176.600 -0.003 0.000 1.047 580 K CA 1.009 57.296 56.287 -0.000 0.000 0.942 580 K CB -0.683 31.827 32.500 0.017 0.000 0.739 580 K HN 0.381 nan 8.250 nan 0.000 0.457 581 N N 0.668 119.324 118.700 -0.072 0.000 2.270 581 N HA -0.024 4.713 4.740 -0.004 0.000 0.198 581 N C -0.712 174.796 175.510 -0.002 0.000 1.117 581 N CA -0.085 52.950 53.050 -0.024 0.000 0.845 581 N CB 0.074 38.543 38.487 -0.030 0.000 0.980 581 N HN -0.167 nan 8.380 nan 0.000 0.486 582 D N 0.706 121.091 120.400 -0.025 0.000 2.295 582 D HA 0.071 4.708 4.640 -0.004 0.000 0.248 582 D C 0.687 177.047 176.300 0.101 0.000 1.154 582 D CA -0.563 53.453 54.000 0.026 0.000 0.857 582 D CB 0.758 41.538 40.800 -0.033 0.000 1.117 582 D HN -0.014 nan 8.370 nan 0.000 0.468 583 F N 2.321 122.255 119.950 -0.027 0.000 2.091 583 F HA -0.280 4.245 4.527 -0.003 0.000 0.299 583 F C 1.953 177.731 175.800 -0.036 0.000 1.103 583 F CA 1.612 59.585 58.000 -0.046 0.000 1.228 583 F CB 0.097 39.031 39.000 -0.110 0.000 0.984 583 F HN 0.216 nan 8.300 nan 0.000 0.477 584 S N -1.546 114.131 115.700 -0.038 0.000 2.561 584 S HA -0.100 4.367 4.470 -0.004 0.000 0.225 584 S C 1.335 175.929 174.600 -0.011 0.000 0.977 584 S CA 0.260 58.352 58.200 -0.180 0.000 0.926 584 S CB -0.522 62.387 63.200 -0.485 0.000 0.769 584 S HN 0.578 nan 8.310 nan 0.000 0.533 585 Y N 2.208 122.460 120.300 -0.080 0.000 2.503 585 Y HA 0.190 4.738 4.550 -0.004 0.000 0.278 585 Y C 0.539 176.434 175.900 -0.009 0.000 1.111 585 Y CA -0.259 57.882 58.100 0.068 0.000 1.270 585 Y CB -0.009 38.507 38.460 0.094 0.000 1.063 585 Y HN 0.071 nan 8.280 nan 0.000 0.548 586 D N 0.332 120.726 120.400 -0.009 0.000 2.472 586 D HA 0.211 4.849 4.640 -0.004 0.000 0.248 586 D C 1.280 177.492 176.300 -0.148 0.000 1.174 586 D CA 1.698 55.640 54.000 -0.096 0.000 0.883 586 D CB 0.249 40.962 40.800 -0.145 0.000 1.149 586 D HN 0.575 nan 8.370 nan 0.000 0.488 587 G N 3.063 111.778 108.800 -0.141 0.000 2.184 587 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.264 587 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.264 587 G C 0.456 175.274 174.900 -0.136 0.000 0.975 587 G CA 0.298 45.323 45.100 -0.124 0.000 0.642 587 G HN 0.649 nan 8.290 nan 0.000 0.536 588 L N 2.362 123.469 121.223 -0.193 0.000 2.601 588 L HA 0.443 4.781 4.340 -0.004 0.000 0.277 588 L C -1.476 175.296 176.870 -0.164 0.000 1.219 588 L CA -0.805 53.932 54.840 -0.172 0.000 0.915 588 L CB 0.057 41.967 42.059 -0.249 0.000 1.160 588 L HN -0.002 nan 8.230 nan 0.000 0.494 589 P HA 0.064 nan 4.420 nan 0.000 0.260 589 P C 0.519 177.773 177.300 -0.077 0.000 1.185 589 P CA 0.798 63.859 63.100 -0.065 0.000 0.763 589 P CB 0.464 32.148 31.700 -0.028 0.000 0.776 590 T N 0.677 115.187 114.554 -0.074 0.000 3.139 590 T HA -0.019 4.329 4.350 -0.004 0.000 0.267 590 T C 0.847 175.531 174.700 -0.026 0.000 1.164 590 T CA 1.375 63.440 62.100 -0.059 0.000 1.075 590 T CB -0.323 68.518 68.868 -0.044 0.000 0.904 590 T HN 0.461 nan 8.240 nan 0.000 0.540 591 T N -2.154 112.387 114.554 -0.021 0.000 2.681 591 T HA 0.433 4.781 4.350 -0.004 0.000 0.296 591 T C 0.780 175.478 174.700 -0.004 0.000 1.157 591 T CA 0.171 62.266 62.100 -0.008 0.000 1.025 591 T CB 1.074 69.938 68.868 -0.006 0.000 1.441 591 T HN -0.127 nan 8.240 nan 0.000 0.504 592 S N 1.133 116.832 115.700 -0.001 0.000 2.595 592 S HA 0.049 4.517 4.470 -0.004 0.000 0.235 592 S C 0.886 175.490 174.600 0.007 0.000 0.974 592 S CA 0.974 59.174 58.200 0.000 0.000 0.942 592 S CB -0.550 62.648 63.200 -0.005 0.000 0.766 592 S HN 0.811 nan 8.310 nan 0.000 0.536 593 T N 1.038 115.595 114.554 0.006 0.000 2.811 593 T HA 0.517 4.864 4.350 -0.004 0.000 0.309 593 T C 0.151 174.862 174.700 0.019 0.000 1.005 593 T CA -0.882 61.227 62.100 0.014 0.000 0.955 593 T CB 0.443 69.315 68.868 0.008 0.000 0.970 593 T HN 0.071 nan 8.240 nan 0.000 0.496 594 V N 1.978 121.914 119.914 0.036 0.000 2.924 594 V HA 0.573 4.691 4.120 -0.004 0.000 0.305 594 V C -0.240 175.881 176.094 0.045 0.000 1.073 594 V CA -0.745 61.583 62.300 0.046 0.000 1.098 594 V CB 0.548 32.418 31.823 0.077 0.000 1.000 594 V HN 0.907 nan 8.190 nan 0.000 0.484 595 N N 0.735 119.461 118.700 0.043 0.000 2.416 595 N HA 0.375 5.113 4.740 -0.004 0.000 0.276 595 N C -0.703 174.841 175.510 0.056 0.000 1.261 595 N CA -0.562 52.510 53.050 0.037 0.000 0.790 595 N CB 2.105 40.604 38.487 0.020 0.000 1.554 595 N HN 0.849 nan 8.380 nan 0.000 0.481 596 T N 0.730 115.320 114.554 0.060 0.000 2.908 596 T HA 0.266 4.614 4.350 -0.004 0.000 0.301 596 T C 0.505 175.276 174.700 0.119 0.000 1.019 596 T CA -0.103 62.059 62.100 0.103 0.000 1.152 596 T CB 0.006 68.941 68.868 0.112 0.000 0.966 596 T HN 0.344 nan 8.240 nan 0.000 0.540 597 V N 0.861 120.875 119.914 0.166 0.000 2.914 597 V HA 0.799 4.917 4.120 -0.004 0.000 0.314 597 V C 0.627 176.800 176.094 0.132 0.000 1.084 597 V CA -0.708 61.657 62.300 0.109 0.000 0.963 597 V CB 1.941 33.812 31.823 0.079 0.000 1.025 597 V HN 0.886 nan 8.190 nan 0.000 0.432 598 T N -1.270 113.275 114.554 -0.015 0.000 3.085 598 T HA 0.164 4.511 4.350 -0.004 0.000 0.264 598 T C 0.583 175.220 174.700 -0.106 0.000 1.019 598 T CA 0.456 62.464 62.100 -0.153 0.000 0.910 598 T CB -0.645 68.090 68.868 -0.222 0.000 1.059 598 T HN 0.853 nan 8.240 nan 0.000 0.542 599 N N 1.253 119.913 118.700 -0.067 0.000 2.275 599 N HA 0.260 4.998 4.740 -0.004 0.000 0.236 599 N C -0.231 175.392 175.510 0.188 0.000 1.154 599 N CA -0.620 52.384 53.050 -0.077 0.000 0.866 599 N CB -0.036 38.101 38.487 -0.583 0.000 1.093 599 N HN 0.479 nan 8.380 nan 0.000 0.515 600 I N 1.538 122.249 120.570 0.234 0.000 2.862 600 I HA 0.261 4.429 4.170 -0.004 0.000 0.285 600 I C -2.475 173.847 176.117 0.341 0.000 1.339 600 I CA -1.946 59.565 61.300 0.351 0.000 1.002 600 I CB 1.484 39.673 38.000 0.314 0.000 1.618 600 I HN -0.189 nan 8.210 nan 0.000 0.593 601 P HA -0.006 nan 4.420 nan 0.000 0.265 601 P C -0.309 177.159 177.300 0.280 0.000 1.187 601 P CA 0.291 63.527 63.100 0.228 0.000 0.766 601 P CB 1.444 33.232 31.700 0.148 0.000 0.820 602 V N 4.726 124.714 119.914 0.123 0.000 2.547 602 V HA 0.336 4.454 4.120 -0.004 0.000 0.299 602 V C -0.261 175.778 176.094 -0.092 0.000 1.040 602 V CA -0.278 62.150 62.300 0.213 0.000 0.913 602 V CB 0.712 32.682 31.823 0.246 0.000 0.992 602 V HN 0.414 nan 8.190 nan 0.000 0.449 603 Y N 1.314 121.737 120.300 0.204 0.000 2.485 603 Y HA 0.599 5.147 4.550 -0.004 0.000 0.345 603 Y C -0.207 175.769 175.900 0.127 0.000 0.998 603 Y CA -1.357 56.835 58.100 0.153 0.000 1.059 603 Y CB 1.727 40.269 38.460 0.136 0.000 1.234 603 Y HN 0.550 nan 8.280 nan 0.000 0.461 604 D N 2.226 122.766 120.400 0.233 0.000 2.462 604 D HA 0.158 4.796 4.640 -0.004 0.000 0.245 604 D C -0.274 176.118 176.300 0.153 0.000 1.122 604 D CA -0.252 53.847 54.000 0.164 0.000 0.864 604 D CB 0.306 41.179 40.800 0.122 0.000 1.098 604 D HN 0.756 nan 8.370 nan 0.000 0.541 605 N N 3.303 122.084 118.700 0.134 0.000 2.738 605 N HA -0.264 4.473 4.740 -0.004 0.000 0.249 605 N C 0.880 176.464 175.510 0.123 0.000 1.047 605 N CA 0.759 53.872 53.050 0.105 0.000 0.707 605 N CB -0.837 37.700 38.487 0.083 0.000 0.937 605 N HN 0.797 nan 8.380 nan 0.000 0.545 606 G N -1.744 107.154 108.800 0.164 0.000 2.245 606 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.264 606 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.264 606 G C 0.111 175.191 174.900 0.299 0.000 0.985 606 G CA 0.471 45.677 45.100 0.177 0.000 0.625 606 G HN 0.510 nan 8.290 nan 0.000 0.536 607 V N 1.507 121.579 119.914 0.263 0.000 2.407 607 V HA 0.423 4.541 4.120 -0.004 0.000 0.278 607 V C 0.843 177.045 176.094 0.180 0.000 1.037 607 V CA -0.546 61.885 62.300 0.219 0.000 0.900 607 V CB 1.612 33.511 31.823 0.127 0.000 0.983 607 V HN 0.418 nan 8.190 nan 0.000 0.459 608 K N 3.462 123.907 120.400 0.075 0.000 2.416 608 K HA 0.199 4.516 4.320 -0.004 0.000 0.283 608 K C 0.680 177.209 176.600 -0.119 0.000 1.037 608 K CA 0.030 56.131 56.287 -0.310 0.000 0.995 608 K CB 0.895 33.190 32.500 -0.343 0.000 0.938 608 K HN 0.663 nan 8.250 nan 0.000 0.475 609 V N 2.081 121.941 119.914 -0.090 0.000 3.604 609 V HA 0.400 4.518 4.120 -0.004 0.000 0.277 609 V C -0.270 175.901 176.094 0.128 0.000 1.399 609 V CA -0.271 62.049 62.300 0.033 0.000 1.034 609 V CB -0.275 31.593 31.823 0.075 0.000 0.824 609 V HN 0.625 nan 8.190 nan 0.000 0.439 610 F N 0.868 120.757 119.950 -0.102 0.000 2.608 610 F HA 0.796 5.320 4.527 -0.004 0.000 0.309 610 F C 0.230 175.994 175.800 -0.060 0.000 1.103 610 F CA 0.324 58.289 58.000 -0.059 0.000 0.954 610 F CB 1.521 40.506 39.000 -0.026 0.000 1.267 610 F HN 0.601 nan 8.300 nan 0.000 0.444 611 G N 3.843 112.168 108.800 -0.791 0.000 2.757 611 G HA2 -0.083 3.874 3.960 -0.004 0.000 0.638 611 G HA3 -0.083 3.874 3.960 -0.004 0.000 0.638 611 G C -1.833 172.941 174.900 -0.211 0.000 1.344 611 G CA -0.765 44.049 45.100 -0.478 0.000 0.855 611 G HN 0.858 nan 8.290 nan 0.000 0.537 612 N N 0.321 118.983 118.700 -0.062 0.000 2.328 612 N HA 0.558 5.296 4.740 -0.004 0.000 0.299 612 N C -0.344 175.202 175.510 0.061 0.000 1.179 612 N CA -0.589 52.471 53.050 0.016 0.000 0.793 612 N CB 2.050 40.590 38.487 0.089 0.000 1.366 612 N HN 0.732 nan 8.380 nan 0.000 0.493 613 E N 0.442 120.523 120.200 -0.199 0.000 2.243 613 E HA 0.471 4.819 4.350 -0.004 0.000 0.260 613 E C -2.132 173.736 176.600 -1.220 0.000 0.985 613 E CA -1.554 54.395 56.400 -0.752 0.000 0.858 613 E CB 0.801 30.202 29.700 -0.498 0.000 1.210 613 E HN 0.277 nan 8.360 nan 0.000 0.411 614 P HA 0.000 nan 4.420 nan 0.000 0.216 614 P CA 0.000 62.163 63.100 -1.562 0.000 0.800 614 P CB 0.000 30.881 31.700 -1.364 0.000 0.726