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 2aev_1_A DATA FIRST_RESID 9 DATA SEQUENCE LRLEKARKII LEILNEKGRD ALYDLSGLSG GFLIDEKDKA LLNTYIGSSY DATA SEQUENCE FAEKVNEYGL KHLGGDENDK CVGFNRTSSA ILATILALKP KKVIHYLPEL DATA SEQUENCE PGHPSIERSC KIVNAKYFES DKVGEILNKI DKDTLVIITG STMDLKVIEL DATA SEQUENCE ENFKKVINTA KNKEAIVFVD DASGARVRLL FNQPPALKLG ADLVVTSTDX DATA SEQUENCE LMEGPRGGLL AGKKELVDKI YIEGTKFGLE AQPPLLAGIY RALKNFNLER DATA SEQUENCE IRKAFERAKN FDLSKIEKLN KELKAIDDNI NIVYERTPTG FVIKRVYKDD DATA SEQUENCE TINIKKLIEI GFNLLKNYGI ITITVAGMPG ASKSLRIDLT SRDAERIDDN DATA SEQUENCE YIIKAIVESI KMAFKS 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.874 176.870 0.007 0.000 1.165 9 L CA 0.000 54.842 54.840 0.004 0.000 0.813 9 L CB 0.000 42.059 42.059 0.000 0.000 0.961 10 R N 1.674 122.181 120.500 0.011 0.000 1.383 10 R HA -0.146 4.191 4.340 -0.005 0.000 0.410 10 R C -0.458 175.857 176.300 0.026 0.000 1.316 10 R CA 0.758 56.869 56.100 0.017 0.000 1.123 10 R CB -0.646 29.663 30.300 0.015 0.000 3.323 10 R HN 0.392 nan 8.270 nan 0.000 0.492 11 L N 2.996 124.240 121.223 0.036 0.000 3.181 11 L HA -0.201 4.135 4.340 -0.005 0.000 0.569 11 L C 0.181 177.088 176.870 0.062 0.000 1.002 11 L CA 1.365 56.240 54.840 0.060 0.000 1.276 11 L CB 0.185 42.297 42.059 0.089 0.000 1.285 11 L HN 0.887 nan 8.230 nan 0.000 0.642 12 E N 3.518 123.753 120.200 0.057 0.000 2.501 12 E HA -0.018 4.329 4.350 -0.005 0.000 0.201 12 E C 1.235 177.879 176.600 0.074 0.000 1.016 12 E CA 0.150 56.581 56.400 0.051 0.000 0.920 12 E CB 0.559 30.276 29.700 0.029 0.000 1.023 12 E HN 0.675 nan 8.360 nan 0.000 0.474 13 K N 1.205 121.675 120.400 0.117 0.000 2.147 13 K HA -0.089 4.227 4.320 -0.005 0.000 0.205 13 K C 1.933 178.681 176.600 0.246 0.000 1.049 13 K CA 1.123 57.505 56.287 0.158 0.000 0.936 13 K CB 0.104 32.691 32.500 0.145 0.000 0.722 13 K HN 0.043 nan 8.250 nan 0.000 0.446 14 A N 1.867 124.826 122.820 0.232 0.000 1.930 14 A HA -0.183 4.134 4.320 -0.005 0.000 0.217 14 A C 2.128 179.745 177.584 0.056 0.000 1.175 14 A CA 1.432 53.530 52.037 0.102 0.000 0.627 14 A CB -0.587 18.386 19.000 -0.045 0.000 0.815 14 A HN 0.399 nan 8.150 nan 0.000 0.443 15 R N 0.091 120.619 120.500 0.047 0.000 2.073 15 R HA -0.183 4.153 4.340 -0.005 0.000 0.234 15 R C 2.194 178.513 176.300 0.032 0.000 1.134 15 R CA 2.031 58.147 56.100 0.026 0.000 0.952 15 R CB -0.407 29.904 30.300 0.020 0.000 0.850 15 R HN 0.505 nan 8.270 nan 0.000 0.433 16 K N 0.641 121.068 120.400 0.046 0.000 2.020 16 K HA -0.175 4.142 4.320 -0.005 0.000 0.212 16 K C 2.239 178.863 176.600 0.039 0.000 1.050 16 K CA 1.954 58.264 56.287 0.038 0.000 0.929 16 K CB -0.325 32.198 32.500 0.039 0.000 0.714 16 K HN 0.347 nan 8.250 nan 0.000 0.443 17 I N 0.846 121.455 120.570 0.065 0.000 2.226 17 I HA -0.253 3.914 4.170 -0.005 0.000 0.245 17 I C 1.930 178.069 176.117 0.037 0.000 1.100 17 I CA 1.361 62.698 61.300 0.063 0.000 1.374 17 I CB -0.068 37.999 38.000 0.113 0.000 1.057 17 I HN 0.276 nan 8.210 nan 0.000 0.413 18 I N 0.961 121.548 120.570 0.029 0.000 2.208 18 I HA -0.348 3.819 4.170 -0.005 0.000 0.245 18 I C 2.460 178.576 176.117 -0.001 0.000 1.097 18 I CA 1.453 62.757 61.300 0.006 0.000 1.363 18 I CB -0.287 37.711 38.000 -0.004 0.000 1.051 18 I HN 0.288 nan 8.210 nan 0.000 0.413 19 L N -0.008 121.217 121.223 0.004 0.000 2.109 19 L HA -0.174 4.162 4.340 -0.005 0.000 0.207 19 L C 2.441 179.311 176.870 0.000 0.000 1.086 19 L CA 1.252 56.092 54.840 0.000 0.000 0.760 19 L CB -0.561 41.500 42.059 0.003 0.000 0.910 19 L HN 0.234 nan 8.230 nan 0.000 0.437 20 E N 0.558 120.762 120.200 0.006 0.000 2.038 20 E HA -0.234 4.113 4.350 -0.005 0.000 0.195 20 E C 2.247 178.847 176.600 -0.001 0.000 1.000 20 E CA 1.414 57.816 56.400 0.004 0.000 0.803 20 E CB -0.134 29.572 29.700 0.010 0.000 0.750 20 E HN 0.432 nan 8.360 nan 0.000 0.448 21 I N 0.964 121.534 120.570 -0.001 0.000 2.179 21 I HA -0.294 3.873 4.170 -0.005 0.000 0.242 21 I C 2.397 178.502 176.117 -0.020 0.000 1.088 21 I CA 1.014 62.309 61.300 -0.009 0.000 1.357 21 I CB -0.298 37.696 38.000 -0.010 0.000 1.051 21 I HN 0.141 nan 8.210 nan 0.000 0.409 22 L N 0.493 121.703 121.223 -0.022 0.000 2.042 22 L HA -0.255 4.082 4.340 -0.005 0.000 0.210 22 L C 2.224 179.083 176.870 -0.018 0.000 1.076 22 L CA 1.609 56.434 54.840 -0.025 0.000 0.749 22 L CB -0.689 41.357 42.059 -0.022 0.000 0.893 22 L HN 0.341 nan 8.230 nan 0.000 0.432 23 N N -0.299 118.394 118.700 -0.012 0.000 2.171 23 N HA -0.137 4.600 4.740 -0.005 0.000 0.184 23 N C 1.741 177.246 175.510 -0.008 0.000 1.021 23 N CA 1.030 54.075 53.050 -0.008 0.000 0.854 23 N CB 0.002 38.486 38.487 -0.005 0.000 0.994 23 N HN 0.338 nan 8.380 nan 0.000 0.426 24 E N -0.108 120.088 120.200 -0.007 0.000 2.122 24 E HA 0.047 4.394 4.350 -0.005 0.000 0.190 24 E C 1.289 177.885 176.600 -0.006 0.000 0.977 24 E CA 0.835 57.231 56.400 -0.006 0.000 0.820 24 E CB 0.312 30.010 29.700 -0.004 0.000 0.770 24 E HN 0.300 nan 8.360 nan 0.000 0.462 25 K N -1.241 119.153 120.400 -0.010 0.000 2.363 25 K HA 0.333 4.650 4.320 -0.005 0.000 0.215 25 K C 0.525 177.112 176.600 -0.021 0.000 1.179 25 K CA 0.440 56.720 56.287 -0.012 0.000 0.856 25 K CB 1.494 33.989 32.500 -0.009 0.000 1.371 25 K HN 0.112 nan 8.250 nan 0.000 0.455 26 G N 0.481 109.261 108.800 -0.033 0.000 2.361 26 G HA2 -0.102 3.855 3.960 -0.005 0.000 0.331 26 G HA3 -0.102 3.855 3.960 -0.005 0.000 0.331 26 G C -0.497 174.361 174.900 -0.069 0.000 1.324 26 G CA -0.293 44.783 45.100 -0.041 0.000 0.984 26 G HN 0.078 nan 8.290 nan 0.000 0.586 27 R N -0.171 120.289 120.500 -0.067 0.000 2.105 27 R HA -0.114 4.223 4.340 -0.005 0.000 0.239 27 R C 1.519 177.729 176.300 -0.150 0.000 1.135 27 R CA 2.321 58.366 56.100 -0.091 0.000 0.967 27 R CB -0.401 29.863 30.300 -0.060 0.000 0.861 27 R HN 0.476 nan 8.270 nan 0.000 0.442 28 D N 0.028 120.350 120.400 -0.130 0.000 2.350 28 D HA -0.053 4.584 4.640 -0.005 0.000 0.216 28 D C 1.160 177.275 176.300 -0.307 0.000 0.968 28 D CA 1.091 54.994 54.000 -0.161 0.000 0.894 28 D CB 0.143 40.902 40.800 -0.068 0.000 0.909 28 D HN 0.398 nan 8.370 nan 0.000 0.520 29 A N -0.407 122.244 122.820 -0.282 0.000 2.251 29 A HA 0.192 4.509 4.320 -0.005 0.000 0.209 29 A C 0.675 177.939 177.584 -0.533 0.000 1.187 29 A CA -0.008 51.845 52.037 -0.308 0.000 0.823 29 A CB -0.012 18.930 19.000 -0.096 0.000 0.846 29 A HN 0.133 nan 8.150 nan 0.000 0.486 30 L N -0.098 120.761 121.223 -0.606 0.000 2.317 30 L HA 0.492 4.829 4.340 -0.005 0.000 0.281 30 L C -1.345 175.112 176.870 -0.687 0.000 1.024 30 L CA -0.789 53.765 54.840 -0.477 0.000 0.810 30 L CB 1.345 43.277 42.059 -0.212 0.000 1.240 30 L HN 0.324 nan 8.230 nan 0.000 0.427 31 Y N 0.854 121.170 120.300 0.027 0.000 2.349 31 Y HA 0.222 4.769 4.550 -0.004 0.000 0.324 31 Y C -0.333 175.572 175.900 0.008 0.000 1.005 31 Y CA -0.989 57.121 58.100 0.016 0.000 1.240 31 Y CB 1.325 39.807 38.460 0.036 0.000 1.117 31 Y HN 0.434 nan 8.280 nan 0.000 0.463 32 D N 3.987 124.445 120.400 0.096 0.000 2.393 32 D HA 0.145 4.782 4.640 -0.005 0.000 0.232 32 D C -0.131 176.189 176.300 0.033 0.000 1.192 32 D CA -0.004 54.023 54.000 0.044 0.000 0.882 32 D CB 1.113 41.920 40.800 0.011 0.000 1.038 32 D HN 0.480 nan 8.370 nan 0.000 0.499 33 L N 3.222 124.454 121.223 0.016 0.000 2.653 33 L HA 0.032 4.369 4.340 -0.005 0.000 0.231 33 L C 2.252 179.074 176.870 -0.080 0.000 1.153 33 L CA 0.295 55.112 54.840 -0.037 0.000 0.933 33 L CB -0.580 41.444 42.059 -0.059 0.000 1.175 33 L HN 0.358 nan 8.230 nan 0.000 0.473 34 S N -1.651 114.015 115.700 -0.057 0.000 2.481 34 S HA 0.088 4.555 4.470 -0.005 0.000 0.231 34 S C 1.853 176.416 174.600 -0.063 0.000 0.996 34 S CA 0.737 58.897 58.200 -0.067 0.000 0.942 34 S CB -0.079 63.091 63.200 -0.051 0.000 0.768 34 S HN 0.507 nan 8.310 nan 0.000 0.520 35 G N 1.746 110.514 108.800 -0.053 0.000 2.347 35 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.247 35 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.247 35 G C 0.610 175.498 174.900 -0.021 0.000 1.037 35 G CA 0.390 45.463 45.100 -0.044 0.000 0.622 35 G HN 1.234 nan 8.290 nan 0.000 0.521 36 L N 0.095 121.307 121.223 -0.018 0.000 2.672 36 L HA 0.780 5.117 4.340 -0.005 0.000 0.236 36 L C 0.663 177.532 176.870 -0.002 0.000 1.186 36 L CA 0.511 55.348 54.840 -0.006 0.000 0.977 36 L CB 0.468 42.523 42.059 -0.006 0.000 1.203 36 L HN 0.208 nan 8.230 nan 0.000 0.448 37 S N 0.196 115.895 115.700 -0.001 0.000 2.462 37 S HA 0.730 5.196 4.470 -0.005 0.000 0.294 37 S C 0.599 175.208 174.600 0.014 0.000 1.144 37 S CA -0.369 57.833 58.200 0.004 0.000 1.088 37 S CB 0.917 64.118 63.200 0.002 0.000 1.009 37 S HN 0.529 nan 8.310 nan 0.000 0.484 38 G N 2.141 110.953 108.800 0.018 0.000 2.483 38 G HA2 0.484 4.441 3.960 -0.005 0.000 0.248 38 G HA3 0.484 4.441 3.960 -0.005 0.000 0.248 38 G C 0.177 175.111 174.900 0.056 0.000 1.248 38 G CA -0.420 44.701 45.100 0.035 0.000 0.838 38 G HN 0.915 nan 8.290 nan 0.000 0.566 39 G N -0.034 108.811 108.800 0.074 0.000 2.716 39 G HA2 0.450 4.407 3.960 -0.005 0.000 0.333 39 G HA3 0.450 4.407 3.960 -0.005 0.000 0.333 39 G C -1.136 173.841 174.900 0.128 0.000 1.168 39 G CA -0.512 44.632 45.100 0.074 0.000 1.064 39 G HN 0.398 nan 8.290 nan 0.000 0.479 40 F N 3.941 123.869 119.950 -0.037 0.000 2.303 40 F HA 0.470 4.994 4.527 -0.005 0.000 0.368 40 F C -0.184 175.586 175.800 -0.049 0.000 1.105 40 F CA -1.436 56.536 58.000 -0.046 0.000 1.153 40 F CB 1.497 40.472 39.000 -0.041 0.000 1.362 40 F HN 0.187 nan 8.300 nan 0.000 0.511 41 L N 7.731 128.754 121.223 -0.334 0.000 3.100 41 L HA 0.350 4.687 4.340 -0.005 0.000 0.259 41 L C 0.018 176.689 176.870 -0.332 0.000 1.316 41 L CA -0.247 54.443 54.840 -0.250 0.000 0.992 41 L CB -0.451 41.504 42.059 -0.173 0.000 1.390 41 L HN 0.422 nan 8.230 nan 0.000 0.550 42 I N -2.398 117.888 120.570 -0.473 0.000 2.532 42 I HA 0.556 4.723 4.170 -0.005 0.000 0.292 42 I C 0.064 176.082 176.117 -0.164 0.000 1.014 42 I CA -0.598 60.487 61.300 -0.358 0.000 1.340 42 I CB 0.973 38.678 38.000 -0.491 0.000 1.422 42 I HN 0.180 nan 8.210 nan 0.000 0.528 43 D N 3.053 123.404 120.400 -0.082 0.000 2.487 43 D HA 0.216 4.853 4.640 -0.005 0.000 0.262 43 D C 0.510 176.812 176.300 0.004 0.000 1.130 43 D CA -0.488 53.494 54.000 -0.030 0.000 1.038 43 D CB 0.886 41.678 40.800 -0.013 0.000 1.142 43 D HN 0.612 nan 8.370 nan 0.000 0.575 44 E N -0.520 119.686 120.200 0.010 0.000 2.153 44 E HA -0.137 4.210 4.350 -0.005 0.000 0.194 44 E C 1.686 178.304 176.600 0.030 0.000 0.988 44 E CA 1.119 57.530 56.400 0.019 0.000 0.811 44 E CB -0.090 29.616 29.700 0.011 0.000 0.746 44 E HN 0.530 nan 8.360 nan 0.000 0.466 45 K N 0.384 120.805 120.400 0.035 0.000 2.032 45 K HA -0.191 4.126 4.320 -0.005 0.000 0.209 45 K C 1.350 178.002 176.600 0.088 0.000 1.048 45 K CA 1.738 58.047 56.287 0.038 0.000 0.927 45 K CB 0.008 32.535 32.500 0.044 0.000 0.712 45 K HN 0.092 nan 8.250 nan 0.000 0.441 46 D N 0.398 120.902 120.400 0.172 0.000 2.097 46 D HA -0.190 4.447 4.640 -0.005 0.000 0.195 46 D C 1.798 178.233 176.300 0.224 0.000 0.989 46 D CA 1.196 55.405 54.000 0.347 0.000 0.827 46 D CB -0.122 40.799 40.800 0.203 0.000 0.966 46 D HN 0.279 nan 8.370 nan 0.000 0.456 47 K N 1.038 121.498 120.400 0.100 0.000 2.063 47 K HA -0.136 4.181 4.320 -0.005 0.000 0.208 47 K C 2.038 178.684 176.600 0.077 0.000 1.048 47 K CA 1.553 57.886 56.287 0.077 0.000 0.928 47 K CB -0.099 32.432 32.500 0.050 0.000 0.713 47 K HN 0.022 nan 8.250 nan 0.000 0.442 48 A N 0.942 123.795 122.820 0.054 0.000 1.902 48 A HA -0.121 4.196 4.320 -0.005 0.000 0.217 48 A C 2.019 179.612 177.584 0.016 0.000 1.181 48 A CA 1.220 53.271 52.037 0.023 0.000 0.623 48 A CB -0.549 18.448 19.000 -0.005 0.000 0.818 48 A HN 0.309 nan 8.150 nan 0.000 0.443 49 L N -0.379 120.861 121.223 0.029 0.000 2.083 49 L HA -0.063 4.274 4.340 -0.005 0.000 0.209 49 L C 2.316 179.266 176.870 0.133 0.000 1.083 49 L CA 1.322 56.156 54.840 -0.011 0.000 0.752 49 L CB -1.037 40.937 42.059 -0.141 0.000 0.899 49 L HN 0.374 nan 8.230 nan 0.000 0.433 50 L N -0.741 120.628 121.223 0.243 0.000 2.456 50 L HA -0.127 4.210 4.340 -0.005 0.000 0.224 50 L C 1.165 178.108 176.870 0.122 0.000 1.148 50 L CA 0.610 55.580 54.840 0.217 0.000 0.825 50 L CB -0.337 41.819 42.059 0.162 0.000 0.937 50 L HN 0.377 nan 8.230 nan 0.000 0.450 51 N N -0.828 117.921 118.700 0.082 0.000 2.279 51 N HA 0.059 4.795 4.740 -0.005 0.000 0.226 51 N C 0.181 175.714 175.510 0.039 0.000 1.126 51 N CA 0.079 53.164 53.050 0.057 0.000 0.846 51 N CB 0.905 39.418 38.487 0.044 0.000 1.050 51 N HN 0.094 nan 8.380 nan 0.000 0.502 52 T N -0.735 113.836 114.554 0.028 0.000 2.901 52 T HA 0.205 4.552 4.350 -0.005 0.000 0.293 52 T C 0.793 175.508 174.700 0.024 0.000 1.084 52 T CA -0.627 61.465 62.100 -0.013 0.000 1.008 52 T CB 1.021 69.814 68.868 -0.125 0.000 1.170 52 T HN 0.202 nan 8.240 nan 0.000 0.509 53 Y N 2.632 122.943 120.300 0.018 0.000 2.439 53 Y HA 0.127 4.674 4.550 -0.005 0.000 0.292 53 Y C 1.641 177.556 175.900 0.024 0.000 1.130 53 Y CA 1.333 59.447 58.100 0.025 0.000 1.254 53 Y CB -0.996 37.474 38.460 0.017 0.000 1.000 53 Y HN 0.523 nan 8.280 nan 0.000 0.554 54 I N -0.376 119.948 120.570 -0.410 0.000 3.291 54 I HA 0.274 4.441 4.170 -0.005 0.000 0.279 54 I C 2.054 178.112 176.117 -0.098 0.000 1.294 54 I CA 1.075 62.214 61.300 -0.269 0.000 1.428 54 I CB -0.719 37.043 38.000 -0.396 0.000 1.070 54 I HN 0.138 nan 8.210 nan 0.000 0.478 55 G N 1.153 109.933 108.800 -0.033 0.000 2.422 55 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.218 55 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.218 55 G C 1.701 176.738 174.900 0.228 0.000 1.140 55 G CA 0.941 46.092 45.100 0.084 0.000 0.775 55 G HN 0.599 nan 8.290 nan 0.000 0.545 56 S N 1.393 117.204 115.700 0.184 0.000 2.357 56 S HA -0.145 4.322 4.470 -0.005 0.000 0.221 56 S C 2.554 177.236 174.600 0.138 0.000 1.031 56 S CA 1.768 60.081 58.200 0.188 0.000 0.982 56 S CB -0.670 62.622 63.200 0.154 0.000 0.853 56 S HN 0.536 nan 8.310 nan 0.000 0.458 57 S N 0.694 116.450 115.700 0.093 0.000 2.387 57 S HA -0.094 4.373 4.470 -0.005 0.000 0.226 57 S C 1.777 176.371 174.600 -0.010 0.000 1.026 57 S CA 0.796 59.021 58.200 0.042 0.000 0.972 57 S CB -1.109 62.117 63.200 0.043 0.000 0.814 57 S HN 0.593 nan 8.310 nan 0.000 0.477 58 Y N 1.849 122.040 120.300 -0.182 0.000 2.114 58 Y HA -0.066 4.480 4.550 -0.006 0.000 0.284 58 Y C 1.756 177.421 175.900 -0.393 0.000 1.143 58 Y CA 1.523 59.408 58.100 -0.359 0.000 1.135 58 Y CB -0.567 37.543 38.460 -0.583 0.000 0.980 58 Y HN 0.228 nan 8.280 nan 0.000 0.499 59 F N -0.251 119.654 119.950 -0.075 0.000 2.293 59 F HA 0.038 4.561 4.527 -0.006 0.000 0.297 59 F C 2.542 178.244 175.800 -0.163 0.000 1.089 59 F CA 0.857 58.749 58.000 -0.180 0.000 1.377 59 F CB -1.208 37.803 39.000 0.018 0.000 1.051 59 F HN 0.141 nan 8.300 nan 0.000 0.511 60 A N -0.226 122.628 122.820 0.057 0.000 1.940 60 A HA -0.219 4.098 4.320 -0.005 0.000 0.219 60 A C 2.325 179.857 177.584 -0.086 0.000 1.176 60 A CA 1.871 53.899 52.037 -0.015 0.000 0.631 60 A CB -0.669 18.316 19.000 -0.026 0.000 0.814 60 A HN 0.344 nan 8.150 nan 0.000 0.446 61 E N 0.049 120.158 120.200 -0.153 0.000 2.072 61 E HA -0.181 4.166 4.350 -0.005 0.000 0.191 61 E C 1.619 178.102 176.600 -0.195 0.000 0.985 61 E CA 1.077 57.369 56.400 -0.182 0.000 0.801 61 E CB -0.146 29.423 29.700 -0.218 0.000 0.750 61 E HN 0.377 nan 8.360 nan 0.000 0.452 62 K N 0.465 120.671 120.400 -0.323 0.000 2.097 62 K HA -0.040 4.277 4.320 -0.005 0.000 0.205 62 K C 2.273 178.923 176.600 0.084 0.000 1.050 62 K CA 0.606 56.744 56.287 -0.249 0.000 0.938 62 K CB -0.494 31.476 32.500 -0.884 0.000 0.718 62 K HN 0.082 nan 8.250 nan 0.000 0.442 63 V N 2.545 122.487 119.914 0.047 0.000 2.358 63 V HA -0.227 3.890 4.120 -0.005 0.000 0.246 63 V C 2.389 178.537 176.094 0.089 0.000 1.047 63 V CA 1.658 64.029 62.300 0.119 0.000 1.035 63 V CB -0.571 31.305 31.823 0.088 0.000 0.658 63 V HN 0.460 nan 8.190 nan 0.000 0.452 64 N N 0.129 118.840 118.700 0.019 0.000 2.069 64 N HA -0.270 4.467 4.740 -0.005 0.000 0.191 64 N C 2.020 177.538 175.510 0.014 0.000 1.031 64 N CA 2.098 55.146 53.050 -0.003 0.000 0.852 64 N CB 0.034 38.490 38.487 -0.050 0.000 1.018 64 N HN 0.697 nan 8.380 nan 0.000 0.423 65 E N -0.618 119.587 120.200 0.008 0.000 2.017 65 E HA -0.196 4.151 4.350 -0.005 0.000 0.193 65 E C 1.622 178.202 176.600 -0.033 0.000 0.997 65 E CA 1.210 57.583 56.400 -0.045 0.000 0.804 65 E CB -0.199 29.441 29.700 -0.101 0.000 0.757 65 E HN 0.483 nan 8.360 nan 0.000 0.448 66 Y N -0.288 120.050 120.300 0.063 0.000 2.457 66 Y HA 0.074 4.620 4.550 -0.006 0.000 0.292 66 Y C 2.225 178.182 175.900 0.095 0.000 1.125 66 Y CA 0.797 58.956 58.100 0.099 0.000 1.254 66 Y CB -0.073 38.476 38.460 0.148 0.000 1.012 66 Y HN 0.203 nan 8.280 nan 0.000 0.555 67 G N -0.170 108.755 108.800 0.210 0.000 2.394 67 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.215 67 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.215 67 G C 1.613 176.584 174.900 0.117 0.000 1.165 67 G CA 0.586 45.778 45.100 0.154 0.000 0.784 67 G HN 0.300 nan 8.290 nan 0.000 0.535 68 L N 0.209 121.472 121.223 0.067 0.000 2.042 68 L HA -0.089 4.248 4.340 -0.005 0.000 0.210 68 L C 2.858 179.747 176.870 0.031 0.000 1.076 68 L CA 1.515 56.373 54.840 0.030 0.000 0.749 68 L CB -0.320 41.740 42.059 0.001 0.000 0.893 68 L HN 0.194 nan 8.230 nan 0.000 0.432 69 K N -0.404 120.020 120.400 0.039 0.000 2.032 69 K HA -0.301 4.016 4.320 -0.005 0.000 0.209 69 K C 2.219 178.879 176.600 0.099 0.000 1.048 69 K CA 2.115 58.430 56.287 0.046 0.000 0.927 69 K CB -0.200 32.315 32.500 0.025 0.000 0.712 69 K HN 0.302 nan 8.250 nan 0.000 0.441 70 H N 0.207 119.308 119.070 0.051 0.000 2.387 70 H HA -0.011 4.541 4.556 -0.006 0.000 0.299 70 H C 1.476 176.804 175.328 -0.000 0.000 1.090 70 H CA 1.599 57.669 56.048 0.036 0.000 1.332 70 H CB 0.056 29.809 29.762 -0.015 0.000 1.386 70 H HN 0.148 nan 8.280 nan 0.000 0.516 71 L N -0.696 120.488 121.223 -0.064 0.000 2.628 71 L HA 0.249 4.586 4.340 -0.005 0.000 0.229 71 L C 1.340 178.155 176.870 -0.091 0.000 1.137 71 L CA 0.327 55.093 54.840 -0.123 0.000 0.909 71 L CB 0.278 42.313 42.059 -0.041 0.000 1.137 71 L HN 0.554 nan 8.230 nan 0.000 0.470 72 G N 0.594 109.355 108.800 -0.066 0.000 2.221 72 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.265 72 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.265 72 G C 0.559 175.436 174.900 -0.038 0.000 1.041 72 G CA 0.049 45.118 45.100 -0.051 0.000 0.807 72 G HN 0.511 nan 8.290 nan 0.000 0.502 73 G N -0.253 108.531 108.800 -0.027 0.000 2.539 73 G HA2 0.568 4.525 3.960 -0.005 0.000 0.258 73 G HA3 0.568 4.525 3.960 -0.005 0.000 0.258 73 G C 0.247 175.136 174.900 -0.019 0.000 1.202 73 G CA 0.465 45.552 45.100 -0.020 0.000 0.851 73 G HN 0.705 nan 8.290 nan 0.000 0.556 74 D N -1.379 119.012 120.400 -0.016 0.000 2.588 74 D HA 0.195 4.832 4.640 -0.005 0.000 0.268 74 D C 1.372 177.663 176.300 -0.014 0.000 1.176 74 D CA -0.513 53.478 54.000 -0.016 0.000 1.080 74 D CB 0.427 41.219 40.800 -0.013 0.000 1.186 74 D HN 0.357 nan 8.370 nan 0.000 0.619 75 E N 0.023 120.215 120.200 -0.014 0.000 2.338 75 E HA -0.199 4.148 4.350 -0.005 0.000 0.197 75 E C 0.314 176.908 176.600 -0.010 0.000 1.007 75 E CA 0.979 57.370 56.400 -0.014 0.000 0.849 75 E CB -0.975 28.716 29.700 -0.014 0.000 0.774 75 E HN 0.604 nan 8.360 nan 0.000 0.506 76 N N 0.573 119.269 118.700 -0.006 0.000 2.336 76 N HA 0.016 4.752 4.740 -0.005 0.000 0.189 76 N C -0.435 175.075 175.510 0.001 0.000 1.113 76 N CA -0.024 53.026 53.050 -0.001 0.000 0.858 76 N CB 0.318 38.806 38.487 0.002 0.000 0.970 76 N HN 0.055 nan 8.380 nan 0.000 0.471 77 D N 0.508 120.906 120.400 -0.003 0.000 2.326 77 D HA 0.321 4.958 4.640 -0.005 0.000 0.248 77 D C -0.325 175.972 176.300 -0.004 0.000 1.001 77 D CA -0.154 53.846 54.000 0.000 0.000 0.961 77 D CB 1.620 42.418 40.800 -0.003 0.000 1.183 77 D HN -0.129 nan 8.370 nan 0.000 0.502 78 K N -0.123 120.278 120.400 0.002 0.000 2.477 78 K HA 0.597 4.914 4.320 -0.005 0.000 0.255 78 K C -1.753 174.850 176.600 0.005 0.000 0.952 78 K CA -0.687 55.595 56.287 -0.009 0.000 0.826 78 K CB 2.112 34.601 32.500 -0.018 0.000 1.331 78 K HN 0.475 nan 8.250 nan 0.000 0.437 79 C N 4.335 123.633 119.300 -0.003 0.000 2.364 79 C HA 0.747 5.203 4.460 -0.005 0.000 0.324 79 C C -0.883 174.108 174.990 0.002 0.000 1.234 79 C CA -0.319 58.714 59.018 0.025 0.000 1.417 79 C CB 0.008 27.772 27.740 0.041 0.000 2.101 79 C HN 0.548 nan 8.230 nan 0.000 0.466 80 V N 3.668 123.607 119.914 0.041 0.000 2.960 80 V HA 0.992 5.108 4.120 -0.005 0.000 0.315 80 V C 0.259 176.422 176.094 0.114 0.000 1.087 80 V CA -0.201 62.087 62.300 -0.019 0.000 0.982 80 V CB 1.518 33.228 31.823 -0.189 0.000 1.039 80 V HN 1.142 nan 8.190 nan 0.000 0.437 81 G N 1.156 109.990 108.800 0.057 0.000 2.343 81 G HA2 0.662 4.619 3.960 -0.005 0.000 0.319 81 G HA3 0.662 4.619 3.960 -0.005 0.000 0.319 81 G C -1.370 173.548 174.900 0.030 0.000 1.126 81 G CA -0.362 44.806 45.100 0.114 0.000 0.889 81 G HN 0.525 nan 8.290 nan 0.000 0.457 82 F N 0.268 120.305 119.950 0.145 0.000 2.523 82 F HA 0.372 4.895 4.527 -0.006 0.000 0.329 82 F C 1.576 177.427 175.800 0.086 0.000 1.061 82 F CA -0.863 57.211 58.000 0.123 0.000 0.967 82 F CB 2.151 41.221 39.000 0.116 0.000 1.218 82 F HN 0.530 nan 8.300 nan 0.000 0.480 83 N N 0.085 118.946 118.700 0.267 0.000 2.166 83 N HA -0.084 4.653 4.740 -0.005 0.000 0.186 83 N C 0.154 175.745 175.510 0.136 0.000 1.019 83 N CA 0.971 54.112 53.050 0.153 0.000 0.856 83 N CB 0.226 38.784 38.487 0.117 0.000 0.993 83 N HN 0.330 nan 8.380 nan 0.000 0.426 84 R N -1.654 118.942 120.500 0.160 0.000 2.766 84 R HA 0.099 4.436 4.340 -0.005 0.000 0.270 84 R C 0.890 177.248 176.300 0.096 0.000 1.035 84 R CA -0.201 55.959 56.100 0.100 0.000 0.911 84 R CB 0.396 30.732 30.300 0.060 0.000 1.243 84 R HN 0.093 nan 8.270 nan 0.000 0.460 85 T N -2.253 112.329 114.554 0.047 0.000 2.821 85 T HA -0.164 4.182 4.350 -0.005 0.000 0.267 85 T C 1.699 176.387 174.700 -0.019 0.000 1.046 85 T CA 1.882 63.993 62.100 0.019 0.000 1.139 85 T CB -0.241 68.628 68.868 0.002 0.000 0.871 85 T HN 0.579 nan 8.240 nan 0.000 0.454 86 S N 1.974 117.661 115.700 -0.021 0.000 2.400 86 S HA -0.140 4.327 4.470 -0.005 0.000 0.232 86 S C 2.266 176.833 174.600 -0.054 0.000 1.025 86 S CA 1.333 59.508 58.200 -0.041 0.000 0.993 86 S CB -1.050 62.135 63.200 -0.025 0.000 0.808 86 S HN 0.556 nan 8.310 nan 0.000 0.478 87 S N 2.642 118.334 115.700 -0.013 0.000 2.368 87 S HA 0.104 4.571 4.470 -0.005 0.000 0.225 87 S C 2.362 176.843 174.600 -0.198 0.000 1.030 87 S CA 1.025 59.236 58.200 0.019 0.000 0.999 87 S CB -0.886 62.430 63.200 0.193 0.000 0.844 87 S HN 0.805 nan 8.310 nan 0.000 0.459 88 A N 1.902 124.461 122.820 -0.434 0.000 1.898 88 A HA -0.023 4.294 4.320 -0.005 0.000 0.216 88 A C 2.036 179.362 177.584 -0.431 0.000 1.181 88 A CA 0.981 52.439 52.037 -0.965 0.000 0.620 88 A CB -0.617 17.994 19.000 -0.649 0.000 0.819 88 A HN 0.374 nan 8.150 nan 0.000 0.442 89 I N -0.500 119.937 120.570 -0.222 0.000 2.127 89 I HA -0.237 3.929 4.170 -0.005 0.000 0.241 89 I C 2.501 178.470 176.117 -0.247 0.000 1.075 89 I CA 1.600 62.755 61.300 -0.242 0.000 1.334 89 I CB -1.260 36.636 38.000 -0.173 0.000 1.040 89 I HN 0.405 nan 8.210 nan 0.000 0.405 90 L N 1.427 122.546 121.223 -0.175 0.000 2.012 90 L HA -0.143 4.194 4.340 -0.005 0.000 0.210 90 L C 2.604 179.419 176.870 -0.092 0.000 1.073 90 L CA 2.284 57.048 54.840 -0.126 0.000 0.748 90 L CB -0.893 41.113 42.059 -0.087 0.000 0.891 90 L HN 0.204 nan 8.230 nan 0.000 0.431 91 A N -1.542 121.227 122.820 -0.085 0.000 1.908 91 A HA -0.231 4.086 4.320 -0.005 0.000 0.218 91 A C 2.269 179.848 177.584 -0.008 0.000 1.181 91 A CA 2.443 54.488 52.037 0.013 0.000 0.627 91 A CB -1.294 17.747 19.000 0.068 0.000 0.818 91 A HN 0.539 nan 8.150 nan 0.000 0.445 92 T N 0.265 114.757 114.554 -0.102 0.000 2.674 92 T HA -0.112 4.235 4.350 -0.005 0.000 0.265 92 T C 1.812 176.455 174.700 -0.095 0.000 1.039 92 T CA 1.619 63.667 62.100 -0.086 0.000 1.150 92 T CB -0.406 68.332 68.868 -0.218 0.000 0.864 92 T HN 0.425 nan 8.240 nan 0.000 0.427 93 I N 0.608 121.089 120.570 -0.148 0.000 2.315 93 I HA -0.100 4.067 4.170 -0.005 0.000 0.248 93 I C 2.212 178.301 176.117 -0.047 0.000 1.117 93 I CA 1.052 62.286 61.300 -0.111 0.000 1.404 93 I CB -0.331 37.585 38.000 -0.140 0.000 1.071 93 I HN 0.193 nan 8.210 nan 0.000 0.419 94 L N 0.269 121.477 121.223 -0.025 0.000 2.141 94 L HA -0.174 4.163 4.340 -0.005 0.000 0.209 94 L C 2.740 179.639 176.870 0.048 0.000 1.094 94 L CA 1.196 56.048 54.840 0.021 0.000 0.763 94 L CB -0.611 41.485 42.059 0.060 0.000 0.908 94 L HN 0.248 nan 8.230 nan 0.000 0.437 95 A N -0.103 122.747 122.820 0.050 0.000 1.874 95 A HA -0.028 4.288 4.320 -0.005 0.000 0.214 95 A C 2.136 179.748 177.584 0.047 0.000 1.189 95 A CA 0.884 52.959 52.037 0.064 0.000 0.615 95 A CB -0.417 18.634 19.000 0.087 0.000 0.830 95 A HN 0.326 nan 8.150 nan 0.000 0.443 96 L N -1.313 119.928 121.223 0.030 0.000 2.341 96 L HA 0.018 4.355 4.340 -0.005 0.000 0.214 96 L C 0.209 177.090 176.870 0.019 0.000 1.115 96 L CA 0.457 55.313 54.840 0.027 0.000 0.820 96 L CB -0.367 41.704 42.059 0.021 0.000 0.944 96 L HN 0.329 nan 8.230 nan 0.000 0.452 97 K N 0.023 120.429 120.400 0.010 0.000 3.278 97 K HA -0.152 4.164 4.320 -0.005 0.000 0.270 97 K C -2.147 174.458 176.600 0.008 0.000 0.955 97 K CA -0.221 56.071 56.287 0.008 0.000 0.723 97 K CB -1.593 30.917 32.500 0.017 0.000 1.382 97 K HN 0.305 nan 8.250 nan 0.000 0.461 98 P HA -0.007 nan 4.420 nan 0.000 0.271 98 P C 0.171 177.479 177.300 0.013 0.000 1.218 98 P CA -0.033 63.073 63.100 0.009 0.000 0.780 98 P CB 0.825 32.529 31.700 0.005 0.000 0.901 99 K N 0.626 121.036 120.400 0.016 0.000 2.228 99 K HA -0.005 4.311 4.320 -0.005 0.000 0.202 99 K C 1.002 177.616 176.600 0.024 0.000 1.051 99 K CA 1.048 57.345 56.287 0.017 0.000 0.960 99 K CB 0.135 32.643 32.500 0.013 0.000 0.743 99 K HN 0.390 nan 8.250 nan 0.000 0.458 100 K N 0.425 120.842 120.400 0.027 0.000 2.523 100 K HA 0.304 4.621 4.320 -0.005 0.000 0.257 100 K C -1.821 174.807 176.600 0.046 0.000 0.932 100 K CA -0.553 55.758 56.287 0.040 0.000 0.812 100 K CB 2.391 34.906 32.500 0.024 0.000 1.326 100 K HN -0.269 nan 8.250 nan 0.000 0.433 101 V N 4.893 124.850 119.914 0.072 0.000 2.487 101 V HA 0.474 4.591 4.120 -0.005 0.000 0.298 101 V C -0.677 175.443 176.094 0.043 0.000 1.028 101 V CA -0.899 61.445 62.300 0.073 0.000 0.860 101 V CB 1.616 33.512 31.823 0.122 0.000 0.991 101 V HN 0.619 nan 8.190 nan 0.000 0.427 102 I N 4.569 125.173 120.570 0.056 0.000 2.362 102 I HA 0.402 4.569 4.170 -0.005 0.000 0.289 102 I C -0.542 175.646 176.117 0.117 0.000 0.994 102 I CA -0.460 60.886 61.300 0.077 0.000 1.158 102 I CB 1.234 39.290 38.000 0.093 0.000 1.315 102 I HN 0.672 nan 8.210 nan 0.000 0.451 103 H N 7.349 126.365 119.070 -0.091 0.000 2.685 103 H HA 0.321 4.873 4.556 -0.006 0.000 0.307 103 H C -1.510 173.830 175.328 0.020 0.000 1.017 103 H CA -0.512 55.516 56.048 -0.033 0.000 1.237 103 H CB 0.560 30.296 29.762 -0.044 0.000 1.409 103 H HN 0.386 nan 8.280 nan 0.000 0.488 104 Y N 7.276 127.498 120.300 -0.130 0.000 2.313 104 Y HA 0.452 4.999 4.550 -0.005 0.000 0.332 104 Y C -1.032 174.662 175.900 -0.343 0.000 1.071 104 Y CA -1.133 56.826 58.100 -0.236 0.000 1.169 104 Y CB 0.218 38.590 38.460 -0.146 0.000 1.192 104 Y HN 0.697 nan 8.280 nan 0.000 0.487 105 L N 4.897 125.808 121.223 -0.519 0.000 2.568 105 L HA 0.635 4.972 4.340 -0.005 0.000 0.257 105 L C -2.736 173.866 176.870 -0.446 0.000 1.024 105 L CA -2.359 52.168 54.840 -0.522 0.000 0.854 105 L CB 2.248 44.025 42.059 -0.471 0.000 1.460 105 L HN 0.173 nan 8.230 nan 0.000 0.409 106 P HA -0.026 nan 4.420 nan 0.000 0.217 106 P C -0.453 176.760 177.300 -0.145 0.000 1.151 106 P CA 1.164 64.124 63.100 -0.232 0.000 0.828 106 P CB 0.331 31.931 31.700 -0.167 0.000 0.788 107 E N -1.184 118.944 120.200 -0.119 0.000 2.331 107 E HA 0.263 4.609 4.350 -0.005 0.000 0.275 107 E C -0.792 175.759 176.600 -0.081 0.000 0.895 107 E CA -0.627 55.724 56.400 -0.081 0.000 0.753 107 E CB 1.123 30.791 29.700 -0.054 0.000 1.216 107 E HN -0.201 nan 8.360 nan 0.000 0.434 108 L N 4.418 125.599 121.223 -0.071 0.000 2.783 108 L HA 0.322 4.659 4.340 -0.005 0.000 0.236 108 L C -1.985 174.851 176.870 -0.057 0.000 1.225 108 L CA -0.869 53.925 54.840 -0.077 0.000 1.026 108 L CB -0.071 41.944 42.059 -0.075 0.000 1.314 108 L HN 0.411 nan 8.230 nan 0.000 0.489 109 P HA 0.368 nan 4.420 nan 0.000 0.301 109 P C -0.018 177.258 177.300 -0.040 0.000 1.385 109 P CA -0.188 62.886 63.100 -0.043 0.000 0.902 109 P CB 1.573 33.242 31.700 -0.052 0.000 0.965 110 G N 1.769 110.577 108.800 0.013 0.000 2.621 110 G HA2 0.179 4.136 3.960 -0.005 0.000 0.271 110 G HA3 0.179 4.136 3.960 -0.005 0.000 0.271 110 G C -0.390 174.537 174.900 0.045 0.000 1.236 110 G CA -0.465 44.692 45.100 0.095 0.000 0.958 110 G HN 0.538 nan 8.290 nan 0.000 0.512 111 H N 0.648 119.776 119.070 0.097 0.000 2.764 111 H HA 0.073 4.625 4.556 -0.005 0.000 0.341 111 H C -1.095 174.235 175.328 0.002 0.000 1.072 111 H CA -0.743 55.330 56.048 0.041 0.000 1.444 111 H CB 1.953 31.738 29.762 0.038 0.000 1.458 111 H HN 0.291 nan 8.280 nan 0.000 0.572 112 P HA -0.082 nan 4.420 nan 0.000 0.241 112 P C 1.334 178.575 177.300 -0.098 0.000 1.191 112 P CA 0.458 63.526 63.100 -0.053 0.000 0.771 112 P CB 0.245 31.912 31.700 -0.056 0.000 0.929 113 S N 0.190 115.861 115.700 -0.048 0.000 2.382 113 S HA -0.149 4.318 4.470 -0.005 0.000 0.228 113 S C 1.981 176.487 174.600 -0.156 0.000 1.027 113 S CA 0.817 58.964 58.200 -0.088 0.000 0.991 113 S CB -1.413 61.752 63.200 -0.058 0.000 0.823 113 S HN 0.091 nan 8.310 nan 0.000 0.469 114 I N 1.819 122.274 120.570 -0.192 0.000 2.163 114 I HA -0.120 4.046 4.170 -0.005 0.000 0.240 114 I C 3.107 179.020 176.117 -0.341 0.000 1.081 114 I CA 1.664 62.824 61.300 -0.234 0.000 1.353 114 I CB -0.463 37.412 38.000 -0.208 0.000 1.054 114 I HN 0.339 nan 8.210 nan 0.000 0.407 115 E N 1.763 121.564 120.200 -0.665 0.000 2.085 115 E HA -0.255 4.092 4.350 -0.005 0.000 0.194 115 E C 2.314 178.684 176.600 -0.384 0.000 0.994 115 E CA 1.652 57.515 56.400 -0.895 0.000 0.801 115 E CB -0.046 29.047 29.700 -1.012 0.000 0.743 115 E HN 0.410 nan 8.360 nan 0.000 0.453 116 R N -0.115 120.224 120.500 -0.268 0.000 2.096 116 R HA -0.027 4.309 4.340 -0.005 0.000 0.235 116 R C 2.723 178.938 176.300 -0.142 0.000 1.127 116 R CA 1.436 57.436 56.100 -0.167 0.000 0.968 116 R CB -0.144 30.079 30.300 -0.128 0.000 0.861 116 R HN 0.056 nan 8.270 nan 0.000 0.440 117 S N 0.073 115.682 115.700 -0.152 0.000 2.383 117 S HA -0.148 4.319 4.470 -0.005 0.000 0.227 117 S C 2.098 176.635 174.600 -0.104 0.000 1.026 117 S CA 1.023 59.147 58.200 -0.127 0.000 0.981 117 S CB -0.204 62.911 63.200 -0.141 0.000 0.818 117 S HN 0.429 nan 8.310 nan 0.000 0.472 118 C N 1.617 120.854 119.300 -0.106 0.000 2.413 118 C HA -0.043 4.414 4.460 -0.005 0.000 0.276 118 C C 2.638 177.603 174.990 -0.042 0.000 1.248 118 C CA 0.669 59.658 59.018 -0.049 0.000 1.742 118 C CB -0.953 26.788 27.740 0.001 0.000 2.017 118 C HN 0.568 nan 8.230 nan 0.000 0.481 119 K N 0.446 120.806 120.400 -0.067 0.000 2.074 119 K HA -0.135 4.182 4.320 -0.005 0.000 0.209 119 K C 1.703 178.275 176.600 -0.047 0.000 1.048 119 K CA 1.467 57.723 56.287 -0.051 0.000 0.926 119 K CB -0.252 32.209 32.500 -0.066 0.000 0.713 119 K HN 0.495 nan 8.250 nan 0.000 0.444 120 I N 0.504 121.036 120.570 -0.063 0.000 2.286 120 I HA -0.210 3.956 4.170 -0.005 0.000 0.248 120 I C 1.731 177.819 176.117 -0.049 0.000 1.115 120 I CA 1.043 62.304 61.300 -0.065 0.000 1.392 120 I CB 0.014 37.960 38.000 -0.090 0.000 1.065 120 I HN 0.058 nan 8.210 nan 0.000 0.418 121 V N -2.334 117.555 119.914 -0.041 0.000 3.514 121 V HA 0.258 4.375 4.120 -0.005 0.000 0.301 121 V C 0.854 176.941 176.094 -0.011 0.000 1.346 121 V CA 0.001 62.286 62.300 -0.024 0.000 1.156 121 V CB -0.754 31.056 31.823 -0.023 0.000 1.029 121 V HN 0.583 nan 8.190 nan 0.000 0.428 122 N N 0.850 119.544 118.700 -0.011 0.000 2.710 122 N HA -0.208 4.529 4.740 -0.005 0.000 0.249 122 N C 0.068 175.585 175.510 0.012 0.000 1.059 122 N CA 0.951 54.001 53.050 0.000 0.000 0.720 122 N CB -1.220 37.267 38.487 0.000 0.000 0.983 122 N HN 1.133 nan 8.380 nan 0.000 0.544 123 A N 0.313 123.143 122.820 0.016 0.000 2.327 123 A HA 0.476 4.793 4.320 -0.005 0.000 0.283 123 A C 0.450 178.073 177.584 0.065 0.000 1.127 123 A CA -0.485 51.572 52.037 0.034 0.000 0.810 123 A CB 0.608 19.627 19.000 0.031 0.000 1.066 123 A HN 0.322 nan 8.150 nan 0.000 0.492 124 K N 0.438 120.882 120.400 0.073 0.000 2.355 124 K HA 0.259 4.576 4.320 -0.005 0.000 0.270 124 K C -1.106 175.602 176.600 0.179 0.000 1.003 124 K CA 0.464 56.815 56.287 0.106 0.000 0.957 124 K CB 0.559 33.101 32.500 0.071 0.000 0.939 124 K HN 0.672 nan 8.250 nan 0.000 0.482 125 Y N 2.359 122.702 120.300 0.072 0.000 2.477 125 Y HA 0.498 5.045 4.550 -0.006 0.000 0.347 125 Y C -1.700 174.310 175.900 0.184 0.000 0.981 125 Y CA -1.319 56.838 58.100 0.095 0.000 1.033 125 Y CB 1.182 39.670 38.460 0.047 0.000 1.245 125 Y HN 0.544 nan 8.280 nan 0.000 0.455 126 F N 5.799 125.361 119.950 -0.646 0.000 2.581 126 F HA 0.506 5.030 4.527 -0.005 0.000 0.311 126 F C -1.660 173.758 175.800 -0.637 0.000 1.113 126 F CA -0.446 57.271 58.000 -0.472 0.000 0.935 126 F CB 1.589 40.465 39.000 -0.207 0.000 1.232 126 F HN 0.631 nan 8.300 nan 0.000 0.445 127 E N 3.362 122.796 120.200 -1.276 0.000 2.343 127 E HA 0.728 5.075 4.350 -0.005 0.000 0.270 127 E C -1.666 174.333 176.600 -1.002 0.000 0.895 127 E CA -1.101 54.767 56.400 -0.888 0.000 0.767 127 E CB 2.296 31.766 29.700 -0.384 0.000 1.248 127 E HN 0.552 nan 8.360 nan 0.000 0.440 128 S N 0.590 115.974 115.700 -0.526 0.000 2.543 128 S HA 0.178 4.645 4.470 -0.005 0.000 0.274 128 S C -1.405 173.170 174.600 -0.042 0.000 1.149 128 S CA -0.395 57.640 58.200 -0.274 0.000 0.866 128 S CB 1.247 64.363 63.200 -0.140 0.000 1.111 128 S HN 0.716 nan 8.310 nan 0.000 0.457 129 D N 1.818 122.213 120.400 -0.007 0.000 2.342 129 D HA 0.212 4.848 4.640 -0.005 0.000 0.221 129 D C -0.169 176.254 176.300 0.205 0.000 1.101 129 D CA -0.030 54.017 54.000 0.078 0.000 0.837 129 D CB 0.211 40.986 40.800 -0.042 0.000 0.938 129 D HN 0.132 nan 8.370 nan 0.000 0.508 130 K N 0.973 121.452 120.400 0.131 0.000 2.293 130 K HA 0.161 4.478 4.320 -0.005 0.000 0.267 130 K C 0.684 177.237 176.600 -0.079 0.000 1.010 130 K CA -0.558 55.766 56.287 0.061 0.000 0.875 130 K CB 2.429 34.948 32.500 0.031 0.000 1.106 130 K HN -0.101 nan 8.250 nan 0.000 0.450 131 V N 3.627 123.434 119.914 -0.178 0.000 2.392 131 V HA -0.211 3.906 4.120 -0.005 0.000 0.249 131 V C 1.877 177.816 176.094 -0.259 0.000 1.059 131 V CA 2.763 64.789 62.300 -0.457 0.000 1.051 131 V CB -0.404 31.244 31.823 -0.292 0.000 0.658 131 V HN 0.990 nan 8.190 nan 0.000 0.455 132 G N -1.326 107.397 108.800 -0.127 0.000 2.448 132 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.219 132 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.219 132 G C 1.399 176.257 174.900 -0.070 0.000 1.127 132 G CA 0.802 45.852 45.100 -0.083 0.000 0.766 132 G HN 0.621 nan 8.290 nan 0.000 0.552 133 E N -0.420 119.756 120.200 -0.040 0.000 2.435 133 E HA 0.061 4.408 4.350 -0.005 0.000 0.195 133 E C 2.075 178.694 176.600 0.031 0.000 1.029 133 E CA -0.103 56.312 56.400 0.025 0.000 0.865 133 E CB 0.130 29.934 29.700 0.172 0.000 0.833 133 E HN 0.347 nan 8.360 nan 0.000 0.510 134 I N 0.172 120.704 120.570 -0.063 0.000 2.556 134 I HA -0.130 4.036 4.170 -0.005 0.000 0.251 134 I C 2.045 178.100 176.117 -0.103 0.000 1.105 134 I CA 0.552 61.802 61.300 -0.083 0.000 1.436 134 I CB -0.648 37.175 38.000 -0.295 0.000 1.139 134 I HN 0.151 nan 8.210 nan 0.000 0.438 135 L N 1.978 123.123 121.223 -0.131 0.000 2.013 135 L HA -0.227 4.109 4.340 -0.005 0.000 0.212 135 L C 1.997 178.821 176.870 -0.076 0.000 1.073 135 L CA 1.921 56.703 54.840 -0.096 0.000 0.753 135 L CB -1.377 40.627 42.059 -0.092 0.000 0.890 135 L HN 0.469 nan 8.230 nan 0.000 0.432 136 N N -1.217 117.432 118.700 -0.086 0.000 2.521 136 N HA -0.114 4.622 4.740 -0.005 0.000 0.188 136 N C 1.244 176.692 175.510 -0.103 0.000 1.146 136 N CA 0.674 53.673 53.050 -0.084 0.000 0.893 136 N CB -0.339 38.099 38.487 -0.083 0.000 0.975 136 N HN 0.325 nan 8.380 nan 0.000 0.451 137 K N -0.043 120.286 120.400 -0.118 0.000 2.367 137 K HA 0.263 4.579 4.320 -0.005 0.000 0.194 137 K C -0.048 176.507 176.600 -0.074 0.000 1.027 137 K CA -0.109 56.098 56.287 -0.133 0.000 1.075 137 K CB 0.518 32.888 32.500 -0.217 0.000 0.845 137 K HN 0.214 nan 8.250 nan 0.000 0.529 138 I N 3.196 123.736 120.570 -0.050 0.000 2.452 138 I HA -0.039 4.128 4.170 -0.005 0.000 0.287 138 I C -0.148 175.957 176.117 -0.020 0.000 1.079 138 I CA -0.025 61.262 61.300 -0.023 0.000 1.387 138 I CB 0.402 38.395 38.000 -0.012 0.000 1.404 138 I HN 0.186 nan 8.210 nan 0.000 0.522 139 D N 4.255 124.649 120.400 -0.010 0.000 2.798 139 D HA 0.216 4.853 4.640 -0.005 0.000 0.308 139 D C 0.448 176.751 176.300 0.004 0.000 1.187 139 D CA -0.946 53.050 54.000 -0.007 0.000 1.033 139 D CB 0.537 41.328 40.800 -0.015 0.000 1.445 139 D HN 0.399 nan 8.370 nan 0.000 0.550 140 K N -0.850 119.553 120.400 0.005 0.000 2.209 140 K HA -0.098 4.219 4.320 -0.005 0.000 0.204 140 K C -0.099 176.509 176.600 0.014 0.000 1.048 140 K CA 1.153 57.447 56.287 0.011 0.000 0.940 140 K CB -0.237 32.269 32.500 0.010 0.000 0.729 140 K HN 0.247 nan 8.250 nan 0.000 0.451 141 D N 1.992 122.398 120.400 0.009 0.000 2.325 141 D HA -0.000 4.637 4.640 -0.005 0.000 0.225 141 D C -0.112 176.197 176.300 0.014 0.000 1.096 141 D CA 0.487 54.494 54.000 0.011 0.000 0.844 141 D CB 0.633 41.437 40.800 0.007 0.000 0.925 141 D HN 0.411 nan 8.370 nan 0.000 0.513 142 T N -0.926 113.638 114.554 0.017 0.000 2.794 142 T HA 0.461 4.808 4.350 -0.005 0.000 0.280 142 T C -0.205 174.516 174.700 0.035 0.000 0.987 142 T CA -0.983 61.131 62.100 0.023 0.000 0.993 142 T CB 2.152 71.031 68.868 0.018 0.000 0.939 142 T HN -0.148 nan 8.240 nan 0.000 0.449 143 L N 4.633 125.878 121.223 0.036 0.000 2.278 143 L HA 0.535 4.872 4.340 -0.005 0.000 0.287 143 L C -0.607 176.302 176.870 0.066 0.000 1.072 143 L CA -0.409 54.458 54.840 0.045 0.000 0.819 143 L CB 0.631 42.696 42.059 0.010 0.000 1.176 143 L HN 0.645 nan 8.230 nan 0.000 0.435 144 V N 7.237 127.209 119.914 0.097 0.000 2.406 144 V HA 0.378 4.495 4.120 -0.005 0.000 0.272 144 V C 0.377 176.581 176.094 0.184 0.000 1.043 144 V CA -0.325 62.049 62.300 0.123 0.000 0.915 144 V CB 0.897 32.786 31.823 0.110 0.000 0.988 144 V HN 0.584 nan 8.190 nan 0.000 0.466 145 I N 6.133 126.826 120.570 0.205 0.000 2.378 145 I HA 0.497 4.663 4.170 -0.005 0.000 0.291 145 I C -0.515 175.799 176.117 0.329 0.000 0.992 145 I CA -0.419 61.054 61.300 0.288 0.000 1.154 145 I CB 1.845 39.953 38.000 0.179 0.000 1.315 145 I HN 0.440 nan 8.210 nan 0.000 0.448 146 I N 5.260 125.978 120.570 0.246 0.000 2.355 146 I HA 0.204 4.370 4.170 -0.005 0.000 0.288 146 I C 0.072 176.231 176.117 0.070 0.000 0.999 146 I CA -0.343 61.000 61.300 0.072 0.000 1.163 146 I CB 1.665 39.561 38.000 -0.174 0.000 1.316 146 I HN 0.492 nan 8.210 nan 0.000 0.454 147 T N 5.336 119.936 114.554 0.076 0.000 2.752 147 T HA 0.094 4.441 4.350 -0.005 0.000 0.295 147 T C 1.343 175.984 174.700 -0.098 0.000 0.923 147 T CA -0.115 62.023 62.100 0.064 0.000 1.112 147 T CB 1.283 70.237 68.868 0.143 0.000 0.884 147 T HN 0.886 nan 8.240 nan 0.000 0.525 148 G N 2.873 111.672 108.800 -0.002 0.000 2.403 148 G HA2 0.122 4.079 3.960 -0.005 0.000 0.216 148 G HA3 0.122 4.079 3.960 -0.005 0.000 0.216 148 G C 0.570 175.474 174.900 0.006 0.000 1.154 148 G CA 0.557 45.689 45.100 0.053 0.000 0.784 148 G HN 0.827 nan 8.290 nan 0.000 0.538 149 S N -1.760 113.945 115.700 0.007 0.000 2.615 149 S HA 0.594 5.061 4.470 -0.005 0.000 0.269 149 S C -0.681 173.933 174.600 0.024 0.000 1.161 149 S CA 0.017 58.219 58.200 0.004 0.000 0.817 149 S CB 1.537 64.769 63.200 0.054 0.000 1.131 149 S HN 0.620 nan 8.310 nan 0.000 0.467 150 T N -1.139 113.432 114.554 0.029 0.000 2.950 150 T HA 0.512 4.859 4.350 -0.005 0.000 0.288 150 T C 1.051 175.805 174.700 0.090 0.000 1.035 150 T CA -1.012 61.126 62.100 0.063 0.000 1.028 150 T CB 0.991 69.886 68.868 0.045 0.000 1.109 150 T HN 0.486 nan 8.240 nan 0.000 0.514 151 M N 0.717 120.380 119.600 0.105 0.000 2.460 151 M HA -0.024 4.453 4.480 -0.005 0.000 0.263 151 M C 1.555 177.932 176.300 0.130 0.000 1.071 151 M CA 0.924 56.297 55.300 0.122 0.000 1.096 151 M CB -1.132 31.536 32.600 0.112 0.000 1.408 151 M HN 0.767 nan 8.290 nan 0.000 0.463 152 D N 0.702 121.163 120.400 0.102 0.000 2.378 152 D HA -0.068 4.569 4.640 -0.005 0.000 0.222 152 D C 1.019 177.384 176.300 0.107 0.000 0.980 152 D CA 0.368 54.424 54.000 0.093 0.000 0.907 152 D CB 0.230 41.065 40.800 0.059 0.000 0.899 152 D HN 0.427 nan 8.370 nan 0.000 0.527 153 L N -1.186 120.110 121.223 0.122 0.000 4.560 153 L HA -0.243 4.093 4.340 -0.005 0.000 0.415 153 L C 0.222 177.118 176.870 0.043 0.000 1.123 153 L CA 0.477 55.414 54.840 0.162 0.000 0.991 153 L CB -1.480 40.716 42.059 0.228 0.000 2.127 153 L HN -0.043 nan 8.230 nan 0.000 0.765 154 K N 1.142 121.530 120.400 -0.021 0.000 2.249 154 K HA 0.583 4.900 4.320 -0.005 0.000 0.280 154 K C 0.159 176.665 176.600 -0.156 0.000 1.033 154 K CA -0.101 56.116 56.287 -0.117 0.000 0.946 154 K CB 1.803 34.255 32.500 -0.080 0.000 1.005 154 K HN 0.151 nan 8.250 nan 0.000 0.469 155 V N 0.344 120.104 119.914 -0.257 0.000 2.914 155 V HA 0.447 4.564 4.120 -0.005 0.000 0.314 155 V C -0.112 175.871 176.094 -0.186 0.000 1.084 155 V CA -1.293 60.882 62.300 -0.210 0.000 0.963 155 V CB 1.483 33.141 31.823 -0.274 0.000 1.025 155 V HN 0.486 nan 8.190 nan 0.000 0.432 156 I N 2.315 122.785 120.570 -0.167 0.000 2.683 156 I HA 0.138 4.305 4.170 -0.005 0.000 0.286 156 I C 0.994 177.100 176.117 -0.018 0.000 1.175 156 I CA 0.638 61.816 61.300 -0.204 0.000 1.429 156 I CB 0.188 37.926 38.000 -0.438 0.000 1.371 156 I HN 0.946 nan 8.210 nan 0.000 0.569 157 E N 5.598 125.797 120.200 -0.001 0.000 2.414 157 E HA -0.054 4.293 4.350 -0.005 0.000 0.263 157 E C 0.935 177.623 176.600 0.147 0.000 1.000 157 E CA -0.142 56.288 56.400 0.050 0.000 0.914 157 E CB 0.876 30.604 29.700 0.047 0.000 0.948 157 E HN 0.554 nan 8.360 nan 0.000 0.444 158 L N 3.757 125.057 121.223 0.129 0.000 2.046 158 L HA -0.209 4.128 4.340 -0.005 0.000 0.208 158 L C 2.045 179.011 176.870 0.160 0.000 1.077 158 L CA 1.552 56.484 54.840 0.154 0.000 0.747 158 L CB -0.154 41.946 42.059 0.069 0.000 0.896 158 L HN 0.615 nan 8.230 nan 0.000 0.432 159 E N 0.323 120.590 120.200 0.113 0.000 2.106 159 E HA -0.185 4.161 4.350 -0.005 0.000 0.192 159 E C 1.809 178.483 176.600 0.123 0.000 0.984 159 E CA 1.434 57.892 56.400 0.096 0.000 0.806 159 E CB -0.066 29.671 29.700 0.061 0.000 0.750 159 E HN 0.500 nan 8.360 nan 0.000 0.458 160 N N -0.917 117.869 118.700 0.142 0.000 2.120 160 N HA -0.157 4.579 4.740 -0.005 0.000 0.188 160 N C 1.680 177.329 175.510 0.231 0.000 1.024 160 N CA 0.898 54.044 53.050 0.159 0.000 0.852 160 N CB -0.265 38.348 38.487 0.210 0.000 1.003 160 N HN 0.122 nan 8.380 nan 0.000 0.424 161 F N 1.951 121.985 119.950 0.140 0.000 2.091 161 F HA -0.218 4.306 4.527 -0.005 0.000 0.299 161 F C 2.281 178.131 175.800 0.083 0.000 1.103 161 F CA 1.307 59.382 58.000 0.125 0.000 1.228 161 F CB 0.113 39.154 39.000 0.067 0.000 0.984 161 F HN -0.056 nan 8.300 nan 0.000 0.477 162 K N -0.036 120.552 120.400 0.314 0.000 2.097 162 K HA -0.180 4.137 4.320 -0.005 0.000 0.205 162 K C 1.934 178.608 176.600 0.124 0.000 1.050 162 K CA 1.330 57.718 56.287 0.168 0.000 0.938 162 K CB -0.154 32.404 32.500 0.096 0.000 0.718 162 K HN 0.230 nan 8.250 nan 0.000 0.442 163 K N 0.586 121.049 120.400 0.106 0.000 2.057 163 K HA -0.112 4.205 4.320 -0.005 0.000 0.207 163 K C 2.057 178.683 176.600 0.042 0.000 1.049 163 K CA 1.203 57.523 56.287 0.054 0.000 0.931 163 K CB -0.063 32.453 32.500 0.026 0.000 0.714 163 K HN -0.071 nan 8.250 nan 0.000 0.440 164 V N 1.660 121.607 119.914 0.056 0.000 2.295 164 V HA -0.253 3.864 4.120 -0.005 0.000 0.246 164 V C 2.152 178.294 176.094 0.079 0.000 1.049 164 V CA 1.670 63.989 62.300 0.032 0.000 1.024 164 V CB -0.382 31.457 31.823 0.027 0.000 0.648 164 V HN 0.288 nan 8.190 nan 0.000 0.447 165 I N 0.604 121.257 120.570 0.137 0.000 2.226 165 I HA -0.266 3.900 4.170 -0.005 0.000 0.245 165 I C 2.540 178.705 176.117 0.079 0.000 1.100 165 I CA 1.849 63.226 61.300 0.129 0.000 1.374 165 I CB -0.567 37.530 38.000 0.161 0.000 1.057 165 I HN 0.453 nan 8.210 nan 0.000 0.413 166 N N 0.528 119.267 118.700 0.065 0.000 2.166 166 N HA -0.166 4.571 4.740 -0.005 0.000 0.186 166 N C 1.703 177.231 175.510 0.030 0.000 1.019 166 N CA 1.945 55.020 53.050 0.042 0.000 0.856 166 N CB 0.077 38.585 38.487 0.035 0.000 0.993 166 N HN 0.270 nan 8.380 nan 0.000 0.426 167 T N 0.632 115.201 114.554 0.026 0.000 2.812 167 T HA 0.062 4.408 4.350 -0.005 0.000 0.264 167 T C 1.985 176.696 174.700 0.018 0.000 1.042 167 T CA 1.113 63.221 62.100 0.012 0.000 1.140 167 T CB -0.356 68.510 68.868 -0.004 0.000 0.870 167 T HN 0.414 nan 8.240 nan 0.000 0.445 168 A N 1.612 124.451 122.820 0.032 0.000 1.978 168 A HA -0.132 4.185 4.320 -0.005 0.000 0.220 168 A C 2.205 179.811 177.584 0.037 0.000 1.170 168 A CA 1.925 53.986 52.037 0.039 0.000 0.636 168 A CB -0.512 18.524 19.000 0.060 0.000 0.810 168 A HN 0.480 nan 8.150 nan 0.000 0.448 169 K N -0.141 120.281 120.400 0.037 0.000 2.026 169 K HA -0.151 4.166 4.320 -0.005 0.000 0.208 169 K C 1.764 178.378 176.600 0.023 0.000 1.048 169 K CA 1.726 58.032 56.287 0.032 0.000 0.929 169 K CB -0.303 32.216 32.500 0.032 0.000 0.713 169 K HN 0.644 nan 8.250 nan 0.000 0.439 170 N N -0.280 118.431 118.700 0.019 0.000 2.223 170 N HA -0.095 4.642 4.740 -0.005 0.000 0.185 170 N C 0.862 176.378 175.510 0.010 0.000 1.016 170 N CA 0.740 53.798 53.050 0.012 0.000 0.863 170 N CB 0.197 38.689 38.487 0.008 0.000 0.983 170 N HN 0.039 nan 8.380 nan 0.000 0.429 171 K N 0.897 121.305 120.400 0.012 0.000 2.374 171 K HA 0.096 4.413 4.320 -0.005 0.000 0.196 171 K C -0.230 176.378 176.600 0.015 0.000 1.023 171 K CA 0.194 56.487 56.287 0.010 0.000 1.103 171 K CB 0.543 33.047 32.500 0.006 0.000 0.848 171 K HN 0.014 nan 8.250 nan 0.000 0.528 172 E N -0.391 119.821 120.200 0.020 0.000 2.320 172 E HA -0.200 4.147 4.350 -0.005 0.000 0.234 172 E C -0.723 175.895 176.600 0.030 0.000 1.183 172 E CA 0.817 57.231 56.400 0.025 0.000 0.713 172 E CB -1.784 27.928 29.700 0.020 0.000 1.226 172 E HN 0.400 nan 8.360 nan 0.000 0.382 173 A N 0.684 123.525 122.820 0.035 0.000 2.317 173 A HA 0.639 4.956 4.320 -0.005 0.000 0.327 173 A C 0.178 177.798 177.584 0.060 0.000 1.178 173 A CA -0.684 51.379 52.037 0.044 0.000 0.817 173 A CB 0.785 19.810 19.000 0.041 0.000 1.189 173 A HN 0.206 nan 8.150 nan 0.000 0.489 174 I N 2.514 123.126 120.570 0.070 0.000 2.618 174 I HA 0.091 4.258 4.170 -0.005 0.000 0.284 174 I C -0.034 176.157 176.117 0.124 0.000 1.146 174 I CA 0.335 61.691 61.300 0.094 0.000 1.425 174 I CB 0.794 38.854 38.000 0.100 0.000 1.383 174 I HN 0.260 nan 8.210 nan 0.000 0.562 175 V N 8.170 128.166 119.914 0.136 0.000 2.370 175 V HA 0.277 4.394 4.120 -0.005 0.000 0.283 175 V C -0.328 175.894 176.094 0.212 0.000 1.023 175 V CA -0.620 61.782 62.300 0.171 0.000 0.857 175 V CB 1.421 33.335 31.823 0.153 0.000 0.985 175 V HN 0.472 nan 8.190 nan 0.000 0.443 176 F N 5.627 125.626 119.950 0.082 0.000 2.402 176 F HA 0.646 5.171 4.527 -0.005 0.000 0.355 176 F C -0.221 175.635 175.800 0.092 0.000 1.123 176 F CA -0.544 57.498 58.000 0.070 0.000 1.021 176 F CB 1.434 40.459 39.000 0.042 0.000 1.160 176 F HN 0.268 nan 8.300 nan 0.000 0.451 177 V N 5.177 124.999 119.914 -0.152 0.000 2.383 177 V HA 0.108 4.225 4.120 -0.005 0.000 0.275 177 V C -0.413 175.600 176.094 -0.135 0.000 1.036 177 V CA -0.631 61.666 62.300 -0.006 0.000 0.889 177 V CB 1.250 33.146 31.823 0.121 0.000 0.985 177 V HN 0.651 nan 8.190 nan 0.000 0.459 178 D N 3.505 123.958 120.400 0.089 0.000 2.470 178 D HA 0.091 4.728 4.640 -0.005 0.000 0.226 178 D C 0.133 176.470 176.300 0.062 0.000 1.196 178 D CA -0.123 53.939 54.000 0.102 0.000 0.979 178 D CB 0.459 41.375 40.800 0.193 0.000 1.059 178 D HN 0.424 nan 8.370 nan 0.000 0.515 179 D N 2.827 123.238 120.400 0.018 0.000 2.706 179 D HA 0.227 4.863 4.640 -0.005 0.000 0.236 179 D C 1.587 177.904 176.300 0.029 0.000 1.231 179 D CA -0.075 53.947 54.000 0.037 0.000 0.828 179 D CB 0.389 41.202 40.800 0.021 0.000 1.015 179 D HN 0.481 nan 8.370 nan 0.000 0.484 180 A N 0.282 123.115 122.820 0.022 0.000 1.896 180 A HA -0.270 4.047 4.320 -0.005 0.000 0.220 180 A C 2.208 179.807 177.584 0.025 0.000 1.206 180 A CA 2.662 54.704 52.037 0.008 0.000 0.647 180 A CB -0.327 18.653 19.000 -0.034 0.000 0.828 180 A HN 0.392 nan 8.150 nan 0.000 0.455 181 S N -2.108 113.616 115.700 0.041 0.000 2.497 181 S HA 0.276 4.742 4.470 -0.005 0.000 0.218 181 S C 1.938 176.590 174.600 0.087 0.000 1.023 181 S CA 0.880 59.122 58.200 0.070 0.000 0.913 181 S CB -0.491 62.759 63.200 0.084 0.000 0.800 181 S HN 0.746 nan 8.310 nan 0.000 0.505 182 G N 1.766 110.613 108.800 0.079 0.000 2.448 182 G HA2 0.069 4.025 3.960 -0.005 0.000 0.219 182 G HA3 0.069 4.025 3.960 -0.005 0.000 0.219 182 G C 1.543 176.488 174.900 0.075 0.000 1.127 182 G CA 0.638 45.794 45.100 0.093 0.000 0.766 182 G HN 0.736 nan 8.290 nan 0.000 0.552 183 A N 0.140 122.987 122.820 0.045 0.000 2.070 183 A HA 0.048 4.365 4.320 -0.005 0.000 0.220 183 A C 2.427 180.016 177.584 0.008 0.000 1.159 183 A CA 1.835 53.863 52.037 -0.015 0.000 0.656 183 A CB -0.206 18.779 19.000 -0.025 0.000 0.800 183 A HN 0.326 nan 8.150 nan 0.000 0.453 184 R N -1.564 118.994 120.500 0.096 0.000 2.072 184 R HA 0.160 4.497 4.340 -0.005 0.000 0.214 184 R C 2.051 178.449 176.300 0.163 0.000 1.168 184 R CA 1.104 57.309 56.100 0.175 0.000 1.020 184 R CB -0.670 29.763 30.300 0.221 0.000 0.914 184 R HN 0.231 nan 8.270 nan 0.000 0.449 185 V N 1.514 121.524 119.914 0.160 0.000 2.255 185 V HA -0.287 3.830 4.120 -0.005 0.000 0.247 185 V C 2.144 178.395 176.094 0.261 0.000 1.051 185 V CA 2.016 64.431 62.300 0.193 0.000 1.018 185 V CB -0.442 31.498 31.823 0.196 0.000 0.641 185 V HN 0.284 nan 8.190 nan 0.000 0.445 186 R N -0.600 120.022 120.500 0.203 0.000 2.120 186 R HA -0.133 4.204 4.340 -0.005 0.000 0.234 186 R C 2.152 178.558 176.300 0.177 0.000 1.123 186 R CA 1.141 57.365 56.100 0.206 0.000 0.975 186 R CB -0.464 29.909 30.300 0.123 0.000 0.866 186 R HN 0.330 nan 8.270 nan 0.000 0.446 187 L N 0.571 121.860 121.223 0.111 0.000 2.141 187 L HA -0.115 4.221 4.340 -0.005 0.000 0.209 187 L C 2.143 179.041 176.870 0.046 0.000 1.094 187 L CA 1.429 56.311 54.840 0.070 0.000 0.763 187 L CB -0.436 41.663 42.059 0.067 0.000 0.908 187 L HN 0.143 nan 8.230 nan 0.000 0.437 188 L N -2.141 119.093 121.223 0.019 0.000 2.191 188 L HA -0.201 4.136 4.340 -0.005 0.000 0.212 188 L C 1.576 178.275 176.870 -0.285 0.000 1.103 188 L CA 1.099 55.842 54.840 -0.161 0.000 0.769 188 L CB -0.345 41.537 42.059 -0.296 0.000 0.908 188 L HN 0.178 nan 8.230 nan 0.000 0.438 189 F N -0.245 119.687 119.950 -0.030 0.000 2.692 189 F HA 0.121 4.648 4.527 -0.001 0.000 0.303 189 F C 0.831 176.622 175.800 -0.016 0.000 1.114 189 F CA -0.050 57.935 58.000 -0.026 0.000 1.361 189 F CB -0.508 38.481 39.000 -0.018 0.000 1.063 189 F HN 0.122 nan 8.300 nan 0.000 0.550 190 N N 0.152 118.908 118.700 0.094 0.000 2.776 190 N HA -0.215 4.522 4.740 -0.005 0.000 0.250 190 N C -0.262 175.276 175.510 0.046 0.000 1.112 190 N CA 0.085 53.167 53.050 0.052 0.000 0.733 190 N CB -0.935 37.575 38.487 0.038 0.000 1.097 190 N HN 0.441 nan 8.380 nan 0.000 0.558 191 Q N 0.271 120.103 119.800 0.054 0.000 2.259 191 Q HA 0.385 4.722 4.340 -0.005 0.000 0.246 191 Q C -2.336 173.638 176.000 -0.044 0.000 0.920 191 Q CA -1.572 54.230 55.803 -0.001 0.000 0.895 191 Q CB 0.836 29.572 28.738 -0.003 0.000 1.220 191 Q HN 0.045 nan 8.270 nan 0.000 0.439 192 P HA 0.110 nan 4.420 nan 0.000 0.272 192 P C -2.466 174.750 177.300 -0.141 0.000 1.223 192 P CA -1.149 61.890 63.100 -0.102 0.000 0.784 192 P CB -0.226 31.407 31.700 -0.111 0.000 0.923 193 P HA -0.075 nan 4.420 nan 0.000 0.266 193 P C 0.606 177.807 177.300 -0.166 0.000 1.193 193 P CA 0.396 63.415 63.100 -0.136 0.000 0.770 193 P CB 0.265 31.893 31.700 -0.120 0.000 0.836 194 A N 3.191 125.916 122.820 -0.158 0.000 1.917 194 A HA -0.196 4.120 4.320 -0.005 0.000 0.219 194 A C 1.986 179.504 177.584 -0.111 0.000 1.182 194 A CA 1.703 53.647 52.037 -0.155 0.000 0.633 194 A CB -1.450 17.514 19.000 -0.061 0.000 0.819 194 A HN 0.566 nan 8.150 nan 0.000 0.448 195 L N -0.938 120.233 121.223 -0.087 0.000 2.141 195 L HA -0.144 4.193 4.340 -0.005 0.000 0.209 195 L C 2.340 179.174 176.870 -0.059 0.000 1.094 195 L CA 1.103 55.907 54.840 -0.060 0.000 0.763 195 L CB -0.396 41.633 42.059 -0.049 0.000 0.908 195 L HN 0.271 nan 8.230 nan 0.000 0.437 196 K N 0.307 120.661 120.400 -0.077 0.000 2.288 196 K HA -0.028 4.289 4.320 -0.005 0.000 0.201 196 K C 1.922 178.475 176.600 -0.080 0.000 1.048 196 K CA 0.920 57.165 56.287 -0.070 0.000 0.956 196 K CB -0.049 32.407 32.500 -0.073 0.000 0.746 196 K HN 0.365 nan 8.250 nan 0.000 0.461 197 L N -0.382 120.770 121.223 -0.117 0.000 2.492 197 L HA 0.016 4.352 4.340 -0.005 0.000 0.223 197 L C 1.152 177.990 176.870 -0.054 0.000 1.132 197 L CA 0.650 55.414 54.840 -0.127 0.000 0.850 197 L CB -0.049 41.846 42.059 -0.274 0.000 0.966 197 L HN 0.395 nan 8.230 nan 0.000 0.454 198 G N -0.561 108.219 108.800 -0.034 0.000 2.168 198 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.197 198 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.197 198 G C 0.364 175.279 174.900 0.024 0.000 0.997 198 G CA -0.204 44.897 45.100 0.001 0.000 0.658 198 G HN 0.416 nan 8.290 nan 0.000 0.513 199 A N 0.411 123.244 122.820 0.021 0.000 2.498 199 A HA 0.488 4.805 4.320 -0.005 0.000 0.239 199 A C 1.274 178.875 177.584 0.027 0.000 1.068 199 A CA 0.957 53.021 52.037 0.045 0.000 0.766 199 A CB 0.277 19.297 19.000 0.033 0.000 1.003 199 A HN 0.258 nan 8.150 nan 0.000 0.497 200 D N 0.856 121.286 120.400 0.049 0.000 2.194 200 D HA 0.072 4.709 4.640 -0.005 0.000 0.204 200 D C 0.223 176.542 176.300 0.032 0.000 0.964 200 D CA 1.305 55.335 54.000 0.050 0.000 0.846 200 D CB 0.070 40.918 40.800 0.080 0.000 0.962 200 D HN 0.471 nan 8.370 nan 0.000 0.490 201 L N -0.048 121.173 121.223 -0.004 0.000 2.424 201 L HA 0.483 4.820 4.340 -0.005 0.000 0.258 201 L C -1.054 175.626 176.870 -0.317 0.000 0.995 201 L CA -0.819 53.958 54.840 -0.105 0.000 0.821 201 L CB 3.526 45.582 42.059 -0.006 0.000 1.383 201 L HN -0.309 nan 8.230 nan 0.000 0.410 202 V N 2.234 121.940 119.914 -0.346 0.000 2.841 202 V HA 0.699 4.816 4.120 -0.005 0.000 0.310 202 V C -1.539 174.338 176.094 -0.362 0.000 1.090 202 V CA -0.518 61.551 62.300 -0.384 0.000 0.930 202 V CB 2.634 34.353 31.823 -0.173 0.000 1.014 202 V HN 0.452 nan 8.190 nan 0.000 0.425 203 V N 5.609 125.300 119.914 -0.372 0.000 2.680 203 V HA 0.896 5.013 4.120 -0.005 0.000 0.309 203 V C -0.290 175.773 176.094 -0.051 0.000 1.052 203 V CA 0.385 62.600 62.300 -0.141 0.000 0.908 203 V CB 2.277 34.076 31.823 -0.040 0.000 1.001 203 V HN 1.147 nan 8.190 nan 0.000 0.431 204 T N 3.468 118.026 114.554 0.006 0.000 2.883 204 T HA 0.518 4.865 4.350 -0.005 0.000 0.301 204 T C -0.883 173.836 174.700 0.032 0.000 1.158 204 T CA -0.099 62.015 62.100 0.023 0.000 1.007 204 T CB 1.826 70.719 68.868 0.041 0.000 1.186 204 T HN 1.009 nan 8.240 nan 0.000 0.499 205 S N 0.576 116.289 115.700 0.021 0.000 2.541 205 S HA 0.420 4.887 4.470 -0.005 0.000 0.283 205 S C 1.305 175.906 174.600 0.002 0.000 1.196 205 S CA 0.053 58.264 58.200 0.018 0.000 1.062 205 S CB 0.843 64.049 63.200 0.009 0.000 1.009 205 S HN 0.895 nan 8.310 nan 0.000 0.502 206 T N 0.537 115.094 114.554 0.005 0.000 3.144 206 T HA 0.169 4.516 4.350 -0.005 0.000 0.249 206 T C 0.285 174.978 174.700 -0.011 0.000 1.089 206 T CA -0.141 61.945 62.100 -0.023 0.000 0.989 206 T CB -0.469 68.397 68.868 -0.004 0.000 0.992 206 T HN 0.751 nan 8.240 nan 0.000 0.540 210 M N -0.121 119.546 119.600 0.112 0.000 2.569 210 M HA 0.380 4.857 4.480 -0.005 0.000 0.279 210 M C -0.976 175.360 176.300 0.060 0.000 1.253 210 M CA -0.260 55.094 55.300 0.091 0.000 0.867 210 M CB 2.625 35.190 32.600 -0.060 0.000 1.727 210 M HN 0.080 nan 8.290 nan 0.000 0.467 211 E N 1.180 121.411 120.200 0.051 0.000 2.542 211 E HA 0.313 4.660 4.350 -0.005 0.000 0.224 211 E C -0.083 176.515 176.600 -0.003 0.000 1.110 211 E CA -0.422 55.992 56.400 0.022 0.000 1.350 211 E CB 0.786 30.494 29.700 0.014 0.000 1.302 211 E HN 0.725 nan 8.360 nan 0.000 0.435 212 G N 1.702 110.503 108.800 0.002 0.000 2.820 212 G HA2 0.472 4.429 3.960 -0.005 0.000 0.291 212 G HA3 0.472 4.429 3.960 -0.005 0.000 0.291 212 G C -2.656 172.277 174.900 0.056 0.000 1.323 212 G CA -1.431 43.675 45.100 0.010 0.000 1.055 212 G HN -0.088 nan 8.290 nan 0.000 0.520 213 P HA 0.246 nan 4.420 nan 0.000 0.277 213 P C -0.427 176.909 177.300 0.060 0.000 1.271 213 P CA -0.613 62.549 63.100 0.104 0.000 0.795 213 P CB 0.930 32.727 31.700 0.161 0.000 1.101 214 R N -0.154 120.372 120.500 0.043 0.000 2.522 214 R HA 0.509 4.846 4.340 -0.005 0.000 0.284 214 R C 0.743 177.073 176.300 0.050 0.000 1.032 214 R CA 0.714 56.836 56.100 0.036 0.000 1.049 214 R CB -0.410 29.905 30.300 0.025 0.000 0.956 214 R HN 0.813 nan 8.270 nan 0.000 0.422 215 G N 0.279 109.114 108.800 0.058 0.000 2.328 215 G HA2 0.423 4.380 3.960 -0.005 0.000 0.295 215 G HA3 0.423 4.380 3.960 -0.005 0.000 0.295 215 G C -1.476 173.481 174.900 0.095 0.000 1.413 215 G CA -0.466 44.686 45.100 0.086 0.000 0.817 215 G HN 0.698 nan 8.290 nan 0.000 0.546 216 G N -0.964 107.926 108.800 0.150 0.000 2.482 216 G HA2 0.680 4.637 3.960 -0.005 0.000 0.317 216 G HA3 0.680 4.637 3.960 -0.005 0.000 0.317 216 G C -0.951 174.074 174.900 0.207 0.000 1.241 216 G CA -0.724 44.472 45.100 0.160 0.000 0.967 216 G HN 0.631 nan 8.290 nan 0.000 0.482 217 L N 1.240 122.558 121.223 0.158 0.000 2.322 217 L HA 0.534 4.870 4.340 -0.005 0.000 0.281 217 L C -0.783 176.187 176.870 0.167 0.000 1.014 217 L CA -0.909 54.034 54.840 0.171 0.000 0.815 217 L CB 2.003 44.128 42.059 0.109 0.000 1.247 217 L HN 0.362 nan 8.230 nan 0.000 0.421 218 L N 3.844 125.215 121.223 0.247 0.000 2.333 218 L HA 0.893 5.229 4.340 -0.005 0.000 0.280 218 L C -0.536 176.414 176.870 0.133 0.000 1.004 218 L CA 0.073 55.022 54.840 0.182 0.000 0.820 218 L CB 1.481 43.721 42.059 0.301 0.000 1.247 218 L HN 0.678 nan 8.230 nan 0.000 0.416 219 A N 3.069 125.915 122.820 0.044 0.000 2.515 219 A HA 1.031 5.348 4.320 -0.005 0.000 0.296 219 A C -0.176 177.410 177.584 0.003 0.000 1.094 219 A CA 0.066 52.121 52.037 0.030 0.000 0.718 219 A CB 1.564 20.575 19.000 0.017 0.000 1.307 219 A HN 1.402 nan 8.150 nan 0.000 0.408 220 G N 0.143 108.953 108.800 0.016 0.000 2.350 220 G HA2 0.281 4.238 3.960 -0.005 0.000 0.276 220 G HA3 0.281 4.238 3.960 -0.005 0.000 0.276 220 G C -1.395 173.521 174.900 0.027 0.000 1.313 220 G CA -0.807 44.301 45.100 0.014 0.000 0.903 220 G HN 0.831 nan 8.290 nan 0.000 0.490 221 K N 0.916 121.336 120.400 0.033 0.000 2.491 221 K HA 0.012 4.328 4.320 -0.005 0.000 0.279 221 K C 1.370 177.994 176.600 0.041 0.000 1.026 221 K CA 0.527 56.834 56.287 0.034 0.000 1.070 221 K CB 1.438 33.961 32.500 0.039 0.000 0.887 221 K HN 0.711 nan 8.250 nan 0.000 0.481 222 K N 3.609 124.027 120.400 0.029 0.000 2.052 222 K HA -0.317 4.000 4.320 -0.005 0.000 0.215 222 K C 1.799 178.424 176.600 0.043 0.000 1.053 222 K CA 2.100 58.404 56.287 0.028 0.000 0.934 222 K CB 0.029 32.537 32.500 0.014 0.000 0.717 222 K HN 0.660 nan 8.250 nan 0.000 0.450 223 E N -0.052 120.173 120.200 0.042 0.000 2.070 223 E HA -0.234 4.112 4.350 -0.005 0.000 0.197 223 E C 2.038 178.679 176.600 0.070 0.000 1.004 223 E CA 1.507 57.937 56.400 0.050 0.000 0.805 223 E CB -0.013 29.713 29.700 0.043 0.000 0.744 223 E HN 0.233 nan 8.360 nan 0.000 0.451 224 L N 0.259 121.528 121.223 0.076 0.000 2.027 224 L HA -0.160 4.177 4.340 -0.005 0.000 0.206 224 L C 2.530 179.479 176.870 0.131 0.000 1.074 224 L CA 1.063 55.962 54.840 0.100 0.000 0.745 224 L CB -1.041 41.078 42.059 0.101 0.000 0.898 224 L HN 0.071 nan 8.230 nan 0.000 0.433 225 V N -0.226 119.764 119.914 0.126 0.000 2.332 225 V HA -0.309 3.808 4.120 -0.005 0.000 0.248 225 V C 2.244 178.453 176.094 0.192 0.000 1.055 225 V CA 1.794 64.193 62.300 0.165 0.000 1.038 225 V CB -0.628 31.264 31.823 0.116 0.000 0.651 225 V HN 0.396 nan 8.190 nan 0.000 0.450 226 D N -0.067 120.413 120.400 0.133 0.000 2.084 226 D HA -0.189 4.448 4.640 -0.005 0.000 0.194 226 D C 2.174 178.581 176.300 0.180 0.000 0.990 226 D CA 1.632 55.716 54.000 0.140 0.000 0.826 226 D CB -0.255 40.596 40.800 0.085 0.000 0.971 226 D HN 0.437 nan 8.370 nan 0.000 0.453 227 K N 0.469 120.955 120.400 0.143 0.000 2.032 227 K HA -0.114 4.203 4.320 -0.005 0.000 0.209 227 K C 2.220 178.916 176.600 0.161 0.000 1.048 227 K CA 0.986 57.350 56.287 0.128 0.000 0.927 227 K CB -0.176 32.384 32.500 0.101 0.000 0.712 227 K HN 0.097 nan 8.250 nan 0.000 0.441 228 I N -0.034 120.660 120.570 0.207 0.000 2.315 228 I HA -0.248 3.919 4.170 -0.005 0.000 0.248 228 I C 2.216 178.554 176.117 0.367 0.000 1.117 228 I CA 0.988 62.441 61.300 0.256 0.000 1.404 228 I CB -0.286 37.873 38.000 0.265 0.000 1.071 228 I HN 0.236 nan 8.210 nan 0.000 0.419 229 Y N 1.565 122.014 120.300 0.248 0.000 2.200 229 Y HA -0.179 4.367 4.550 -0.005 0.000 0.290 229 Y C 2.333 178.279 175.900 0.075 0.000 1.137 229 Y CA 1.498 59.694 58.100 0.160 0.000 1.163 229 Y CB -0.140 38.351 38.460 0.052 0.000 0.988 229 Y HN 0.002 nan 8.280 nan 0.000 0.518 230 I N -0.006 120.640 120.570 0.126 0.000 2.179 230 I HA -0.281 3.886 4.170 -0.005 0.000 0.242 230 I C 2.399 178.490 176.117 -0.044 0.000 1.088 230 I CA 1.785 63.093 61.300 0.014 0.000 1.357 230 I CB -0.391 37.649 38.000 0.067 0.000 1.051 230 I HN 0.199 nan 8.210 nan 0.000 0.409 231 E N 1.452 121.674 120.200 0.037 0.000 2.058 231 E HA -0.192 4.154 4.350 -0.005 0.000 0.194 231 E C 2.185 178.820 176.600 0.058 0.000 0.997 231 E CA 1.876 58.309 56.400 0.055 0.000 0.801 231 E CB -0.693 29.082 29.700 0.126 0.000 0.746 231 E HN 0.400 nan 8.360 nan 0.000 0.450 232 G N -0.613 108.255 108.800 0.114 0.000 2.440 232 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.218 232 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.218 232 G C 1.735 176.595 174.900 -0.067 0.000 1.154 232 G CA 1.929 47.126 45.100 0.161 0.000 0.767 232 G HN 0.513 nan 8.290 nan 0.000 0.552 233 T N -0.786 113.598 114.554 -0.283 0.000 2.962 233 T HA 0.019 4.366 4.350 -0.005 0.000 0.270 233 T C 2.095 176.635 174.700 -0.268 0.000 1.088 233 T CA 1.413 63.326 62.100 -0.311 0.000 1.127 233 T CB -0.228 68.422 68.868 -0.364 0.000 0.883 233 T HN 0.379 nan 8.240 nan 0.000 0.493 234 K N 0.313 120.484 120.400 -0.381 0.000 2.152 234 K HA 0.006 4.323 4.320 -0.005 0.000 0.206 234 K C 0.721 176.825 176.600 -0.827 0.000 1.048 234 K CA 1.339 57.204 56.287 -0.703 0.000 0.933 234 K CB -0.199 31.639 32.500 -1.103 0.000 0.721 234 K HN 0.550 nan 8.250 nan 0.000 0.447 235 F N -0.971 118.964 119.950 -0.026 0.000 2.772 235 F HA 0.289 4.812 4.527 -0.006 0.000 0.316 235 F C 0.864 176.656 175.800 -0.013 0.000 1.114 235 F CA -0.323 57.669 58.000 -0.013 0.000 1.191 235 F CB 1.294 40.294 39.000 -0.000 0.000 1.065 235 F HN 0.022 nan 8.300 nan 0.000 0.534 236 G N 1.394 110.229 108.800 0.058 0.000 2.221 236 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.265 236 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.265 236 G C 0.758 175.694 174.900 0.061 0.000 1.041 236 G CA 0.469 45.586 45.100 0.028 0.000 0.807 236 G HN 0.473 nan 8.290 nan 0.000 0.502 237 L N 0.151 121.436 121.223 0.102 0.000 2.395 237 L HA 0.149 4.486 4.340 -0.005 0.000 0.218 237 L C 1.943 178.909 176.870 0.160 0.000 1.130 237 L CA 0.830 55.788 54.840 0.196 0.000 0.826 237 L CB -0.139 42.117 42.059 0.328 0.000 0.941 237 L HN 0.624 nan 8.230 nan 0.000 0.451 238 E N 1.765 121.884 120.200 -0.134 0.000 2.390 238 E HA 0.193 4.540 4.350 -0.005 0.000 0.261 238 E C -0.301 176.238 176.600 -0.101 0.000 1.076 238 E CA -0.263 55.914 56.400 -0.372 0.000 0.905 238 E CB 1.283 30.657 29.700 -0.542 0.000 0.984 238 E HN 0.031 nan 8.360 nan 0.000 0.427 239 A N 3.759 126.549 122.820 -0.050 0.000 2.454 239 A HA 0.104 4.421 4.320 -0.005 0.000 0.260 239 A C 0.326 177.937 177.584 0.045 0.000 1.106 239 A CA -0.540 51.519 52.037 0.036 0.000 0.780 239 A CB 0.233 19.276 19.000 0.070 0.000 1.044 239 A HN 0.577 nan 8.150 nan 0.000 0.498 240 Q N 2.287 122.115 119.800 0.046 0.000 2.443 240 Q HA 0.151 4.488 4.340 -0.005 0.000 0.232 240 Q C -1.594 174.451 176.000 0.076 0.000 1.026 240 Q CA -1.984 53.853 55.803 0.056 0.000 0.924 240 Q CB -0.273 28.490 28.738 0.042 0.000 1.256 240 Q HN 0.455 nan 8.270 nan 0.000 0.519 241 P HA -0.105 nan 4.420 nan 0.000 0.216 241 P C -1.461 175.855 177.300 0.027 0.000 1.150 241 P CA 1.540 64.715 63.100 0.125 0.000 0.843 241 P CB -0.706 31.112 31.700 0.197 0.000 0.787 242 P HA -0.115 nan 4.420 nan 0.000 0.217 242 P C 1.607 179.007 177.300 0.167 0.000 1.150 242 P CA 0.843 63.994 63.100 0.085 0.000 0.832 242 P CB -0.359 31.404 31.700 0.106 0.000 0.787 243 L N -1.148 120.146 121.223 0.118 0.000 2.093 243 L HA -0.083 4.253 4.340 -0.005 0.000 0.208 243 L C 2.201 179.124 176.870 0.089 0.000 1.085 243 L CA 1.544 56.469 54.840 0.141 0.000 0.755 243 L CB -1.116 40.995 42.059 0.087 0.000 0.904 243 L HN -0.131 nan 8.230 nan 0.000 0.435 244 L N -1.147 120.104 121.223 0.047 0.000 2.083 244 L HA -0.202 4.135 4.340 -0.005 0.000 0.209 244 L C 2.614 179.463 176.870 -0.034 0.000 1.083 244 L CA 1.078 55.948 54.840 0.050 0.000 0.752 244 L CB -0.882 41.244 42.059 0.113 0.000 0.899 244 L HN 0.336 nan 8.230 nan 0.000 0.433 245 A N 0.355 122.978 122.820 -0.328 0.000 1.873 245 A HA -0.095 4.221 4.320 -0.005 0.000 0.215 245 A C 2.426 179.828 177.584 -0.304 0.000 1.186 245 A CA 1.632 53.270 52.037 -0.664 0.000 0.616 245 A CB -1.233 17.021 19.000 -1.243 0.000 0.823 245 A HN 0.416 nan 8.150 nan 0.000 0.442 246 G N -0.010 108.614 108.800 -0.293 0.000 2.422 246 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.218 246 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.218 246 G C 1.524 176.352 174.900 -0.119 0.000 1.146 246 G CA 1.123 46.038 45.100 -0.308 0.000 0.769 246 G HN 0.471 nan 8.290 nan 0.000 0.547 247 I N -0.476 120.083 120.570 -0.017 0.000 2.179 247 I HA -0.187 3.980 4.170 -0.005 0.000 0.242 247 I C 2.480 178.597 176.117 -0.000 0.000 1.088 247 I CA 1.375 62.679 61.300 0.007 0.000 1.357 247 I CB -0.331 37.701 38.000 0.054 0.000 1.051 247 I HN 0.274 nan 8.210 nan 0.000 0.409 248 Y N 2.132 122.379 120.300 -0.088 0.000 2.128 248 Y HA -0.253 4.294 4.550 -0.004 0.000 0.284 248 Y C 2.609 178.381 175.900 -0.213 0.000 1.154 248 Y CA 1.527 59.559 58.100 -0.115 0.000 1.149 248 Y CB -0.359 38.096 38.460 -0.008 0.000 0.976 248 Y HN -0.019 nan 8.280 nan 0.000 0.505 249 R N 0.627 120.808 120.500 -0.531 0.000 2.092 249 R HA -0.062 4.275 4.340 -0.005 0.000 0.231 249 R C 2.553 178.633 176.300 -0.366 0.000 1.119 249 R CA 1.104 56.844 56.100 -0.600 0.000 0.970 249 R CB -1.351 28.698 30.300 -0.419 0.000 0.864 249 R HN 0.524 nan 8.270 nan 0.000 0.440 250 A N 1.460 124.141 122.820 -0.232 0.000 1.865 250 A HA -0.151 4.166 4.320 -0.005 0.000 0.217 250 A C 2.403 179.920 177.584 -0.111 0.000 1.191 250 A CA 1.313 53.271 52.037 -0.131 0.000 0.623 250 A CB -0.703 18.241 19.000 -0.093 0.000 0.826 250 A HN 0.193 nan 8.150 nan 0.000 0.444 251 L N -0.792 120.339 121.223 -0.153 0.000 2.046 251 L HA -0.199 4.138 4.340 -0.005 0.000 0.208 251 L C 2.663 179.502 176.870 -0.053 0.000 1.077 251 L CA 1.969 56.754 54.840 -0.091 0.000 0.747 251 L CB -0.405 41.650 42.059 -0.006 0.000 0.896 251 L HN 0.512 nan 8.230 nan 0.000 0.432 252 K N 0.109 120.275 120.400 -0.390 0.000 2.063 252 K HA -0.180 4.137 4.320 -0.005 0.000 0.208 252 K C 1.733 178.251 176.600 -0.137 0.000 1.048 252 K CA 1.593 57.585 56.287 -0.492 0.000 0.928 252 K CB 0.023 31.962 32.500 -0.934 0.000 0.713 252 K HN 0.300 nan 8.250 nan 0.000 0.442 253 N N -0.066 118.553 118.700 -0.135 0.000 2.422 253 N HA -0.059 4.678 4.740 -0.005 0.000 0.181 253 N C -0.042 175.476 175.510 0.014 0.000 1.080 253 N CA 0.071 53.084 53.050 -0.061 0.000 0.893 253 N CB 0.048 38.480 38.487 -0.092 0.000 0.973 253 N HN 0.100 nan 8.380 nan 0.000 0.456 254 F N 2.783 122.693 119.950 -0.067 0.000 2.572 254 F HA 0.100 4.627 4.527 0.000 0.000 0.370 254 F C 0.424 176.238 175.800 0.023 0.000 1.103 254 F CA -0.081 57.900 58.000 -0.033 0.000 1.286 254 F CB 0.407 39.360 39.000 -0.078 0.000 1.105 254 F HN -0.065 nan 8.300 nan 0.000 0.583 255 N N 7.114 125.205 118.700 -1.014 0.000 2.455 255 N HA 0.079 4.816 4.740 -0.005 0.000 0.285 255 N C -0.133 174.809 175.510 -0.948 0.000 1.080 255 N CA -0.634 51.958 53.050 -0.763 0.000 0.932 255 N CB 1.419 39.722 38.487 -0.306 0.000 1.610 255 N HN 0.886 nan 8.380 nan 0.000 0.493 256 L N 2.133 122.951 121.223 -0.674 0.000 2.083 256 L HA -0.143 4.194 4.340 -0.005 0.000 0.209 256 L C 2.171 178.950 176.870 -0.152 0.000 1.083 256 L CA 1.629 56.290 54.840 -0.298 0.000 0.752 256 L CB -0.102 41.947 42.059 -0.017 0.000 0.899 256 L HN 0.721 nan 8.230 nan 0.000 0.433 257 E N 0.450 120.565 120.200 -0.142 0.000 2.110 257 E HA -0.285 4.062 4.350 -0.005 0.000 0.193 257 E C 2.205 178.771 176.600 -0.057 0.000 0.988 257 E CA 1.329 57.684 56.400 -0.074 0.000 0.804 257 E CB -0.169 29.493 29.700 -0.064 0.000 0.745 257 E HN 0.223 nan 8.360 nan 0.000 0.458 258 R N 0.044 120.482 120.500 -0.103 0.000 2.096 258 R HA -0.153 4.184 4.340 -0.005 0.000 0.240 258 R C 1.984 178.280 176.300 -0.007 0.000 1.139 258 R CA 1.779 57.839 56.100 -0.067 0.000 0.952 258 R CB -0.291 29.943 30.300 -0.110 0.000 0.854 258 R HN 0.274 nan 8.270 nan 0.000 0.436 259 I N 0.875 121.456 120.570 0.018 0.000 2.252 259 I HA -0.232 3.935 4.170 -0.005 0.000 0.245 259 I C 2.357 178.633 176.117 0.264 0.000 1.102 259 I CA 1.386 62.779 61.300 0.156 0.000 1.385 259 I CB -1.132 37.010 38.000 0.235 0.000 1.064 259 I HN 0.244 nan 8.210 nan 0.000 0.414 260 R N 0.819 121.409 120.500 0.150 0.000 2.096 260 R HA -0.153 4.184 4.340 -0.005 0.000 0.235 260 R C 2.244 178.625 176.300 0.135 0.000 1.127 260 R CA 1.144 57.323 56.100 0.132 0.000 0.968 260 R CB -0.212 30.105 30.300 0.028 0.000 0.861 260 R HN 0.406 nan 8.270 nan 0.000 0.440 261 K N 0.279 120.727 120.400 0.079 0.000 2.103 261 K HA -0.026 4.290 4.320 -0.005 0.000 0.204 261 K C 2.173 178.811 176.600 0.064 0.000 1.052 261 K CA 1.132 57.453 56.287 0.057 0.000 0.945 261 K CB -0.077 32.436 32.500 0.022 0.000 0.722 261 K HN 0.117 nan 8.250 nan 0.000 0.443 262 A N 0.909 123.756 122.820 0.046 0.000 1.877 262 A HA -0.152 4.165 4.320 -0.005 0.000 0.216 262 A C 1.949 179.505 177.584 -0.047 0.000 1.186 262 A CA 1.302 53.323 52.037 -0.026 0.000 0.620 262 A CB -0.779 18.158 19.000 -0.104 0.000 0.822 262 A HN 0.204 nan 8.150 nan 0.000 0.443 263 F N 0.071 120.036 119.950 0.024 0.000 2.171 263 F HA -0.140 4.381 4.527 -0.009 0.000 0.300 263 F C 2.604 178.426 175.800 0.036 0.000 1.090 263 F CA 1.551 59.567 58.000 0.026 0.000 1.293 263 F CB -0.012 38.990 39.000 0.003 0.000 1.013 263 F HN 0.174 nan 8.300 nan 0.000 0.486 264 E N 0.073 120.392 120.200 0.199 0.000 2.072 264 E HA -0.188 4.159 4.350 -0.005 0.000 0.191 264 E C 2.301 178.970 176.600 0.116 0.000 0.985 264 E CA 0.645 57.122 56.400 0.129 0.000 0.801 264 E CB -0.419 29.332 29.700 0.085 0.000 0.750 264 E HN 0.340 nan 8.360 nan 0.000 0.452 265 R N 0.453 121.017 120.500 0.107 0.000 2.103 265 R HA -0.158 4.179 4.340 -0.005 0.000 0.242 265 R C 2.141 178.564 176.300 0.204 0.000 1.142 265 R CA 1.520 57.698 56.100 0.130 0.000 0.960 265 R CB -0.144 30.224 30.300 0.113 0.000 0.858 265 R HN 0.118 nan 8.270 nan 0.000 0.439 266 A N 0.964 123.880 122.820 0.160 0.000 1.898 266 A HA -0.180 4.137 4.320 -0.005 0.000 0.216 266 A C 2.080 179.786 177.584 0.204 0.000 1.181 266 A CA 1.512 53.655 52.037 0.176 0.000 0.620 266 A CB -0.431 18.616 19.000 0.078 0.000 0.819 266 A HN 0.354 nan 8.150 nan 0.000 0.442 267 K N -0.202 120.300 120.400 0.171 0.000 2.063 267 K HA -0.168 4.148 4.320 -0.005 0.000 0.208 267 K C 1.302 177.983 176.600 0.135 0.000 1.048 267 K CA 1.911 58.285 56.287 0.145 0.000 0.928 267 K CB -0.220 32.354 32.500 0.123 0.000 0.713 267 K HN 0.654 nan 8.250 nan 0.000 0.442 268 N N -0.772 118.007 118.700 0.131 0.000 2.353 268 N HA 0.014 4.751 4.740 -0.005 0.000 0.185 268 N C -0.346 175.222 175.510 0.097 0.000 1.098 268 N CA -0.392 52.712 53.050 0.091 0.000 0.872 268 N CB 0.141 38.659 38.487 0.051 0.000 0.970 268 N HN 0.033 nan 8.380 nan 0.000 0.467 269 F N 2.398 122.362 119.950 0.025 0.000 2.571 269 F HA -0.083 4.442 4.527 -0.003 0.000 0.390 269 F C 0.632 176.397 175.800 -0.058 0.000 1.043 269 F CA -0.297 57.701 58.000 -0.003 0.000 1.164 269 F CB 0.263 39.289 39.000 0.043 0.000 1.049 269 F HN -0.000 nan 8.300 nan 0.000 0.552 270 D N 6.773 127.030 120.400 -0.238 0.000 2.346 270 D HA 0.084 4.721 4.640 -0.005 0.000 0.260 270 D C 0.360 176.620 176.300 -0.067 0.000 1.252 270 D CA 0.268 54.184 54.000 -0.141 0.000 0.895 270 D CB 0.583 41.257 40.800 -0.210 0.000 1.097 270 D HN 0.649 nan 8.370 nan 0.000 0.489 271 L N 2.781 123.987 121.223 -0.028 0.000 2.728 271 L HA 0.029 4.366 4.340 -0.005 0.000 0.238 271 L C 2.112 178.825 176.870 -0.260 0.000 1.143 271 L CA -0.076 54.636 54.840 -0.212 0.000 0.937 271 L CB 0.091 41.965 42.059 -0.309 0.000 1.225 271 L HN 0.331 nan 8.230 nan 0.000 0.507 272 S N -0.628 115.002 115.700 -0.117 0.000 2.423 272 S HA -0.170 4.296 4.470 -0.005 0.000 0.231 272 S C 1.819 176.360 174.600 -0.099 0.000 1.014 272 S CA 0.740 58.898 58.200 -0.071 0.000 0.965 272 S CB -0.151 63.030 63.200 -0.033 0.000 0.785 272 S HN 0.375 nan 8.310 nan 0.000 0.495 273 K N 0.908 121.231 120.400 -0.128 0.000 2.209 273 K HA 0.111 4.428 4.320 -0.005 0.000 0.204 273 K C 1.880 178.401 176.600 -0.131 0.000 1.048 273 K CA 1.331 57.551 56.287 -0.111 0.000 0.940 273 K CB -0.394 32.043 32.500 -0.106 0.000 0.729 273 K HN 0.466 nan 8.250 nan 0.000 0.451 274 I N 0.651 121.082 120.570 -0.231 0.000 2.179 274 I HA -0.279 3.888 4.170 -0.005 0.000 0.242 274 I C 2.482 178.522 176.117 -0.129 0.000 1.088 274 I CA 1.347 62.488 61.300 -0.265 0.000 1.357 274 I CB -0.243 37.386 38.000 -0.618 0.000 1.051 274 I HN 0.259 nan 8.210 nan 0.000 0.409 275 E N 1.426 121.579 120.200 -0.078 0.000 2.077 275 E HA -0.234 4.112 4.350 -0.005 0.000 0.193 275 E C 2.167 178.774 176.600 0.012 0.000 0.989 275 E CA 1.233 57.669 56.400 0.059 0.000 0.800 275 E CB 0.136 29.908 29.700 0.120 0.000 0.746 275 E HN 0.344 nan 8.360 nan 0.000 0.452 276 K N 0.178 120.568 120.400 -0.017 0.000 2.044 276 K HA -0.203 4.114 4.320 -0.005 0.000 0.210 276 K C 2.216 178.804 176.600 -0.020 0.000 1.049 276 K CA 1.336 57.611 56.287 -0.020 0.000 0.927 276 K CB -0.244 32.237 32.500 -0.030 0.000 0.713 276 K HN 0.127 nan 8.250 nan 0.000 0.443 277 L N 1.857 123.064 121.223 -0.028 0.000 2.046 277 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 277 L C 1.917 178.775 176.870 -0.020 0.000 1.077 277 L CA 1.716 56.544 54.840 -0.019 0.000 0.747 277 L CB -0.754 41.295 42.059 -0.017 0.000 0.896 277 L HN 0.149 nan 8.230 nan 0.000 0.432 278 N N -0.105 118.586 118.700 -0.016 0.000 2.037 278 N HA -0.266 4.471 4.740 -0.005 0.000 0.196 278 N C 1.810 177.298 175.510 -0.036 0.000 1.034 278 N CA 1.943 54.979 53.050 -0.022 0.000 0.861 278 N CB -0.077 38.420 38.487 0.017 0.000 1.039 278 N HN 0.229 nan 8.380 nan 0.000 0.427 279 K N 0.632 121.019 120.400 -0.020 0.000 2.148 279 K HA -0.021 4.296 4.320 -0.005 0.000 0.204 279 K C 1.904 178.488 176.600 -0.026 0.000 1.050 279 K CA 0.775 57.048 56.287 -0.023 0.000 0.942 279 K CB -0.200 32.293 32.500 -0.012 0.000 0.724 279 K HN 0.385 nan 8.250 nan 0.000 0.446 280 E N 0.574 120.760 120.200 -0.022 0.000 2.077 280 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 280 E C 1.489 178.075 176.600 -0.022 0.000 0.989 280 E CA 0.978 57.368 56.400 -0.017 0.000 0.800 280 E CB 0.043 29.737 29.700 -0.010 0.000 0.746 280 E HN 0.237 nan 8.360 nan 0.000 0.452 281 L N 0.310 121.509 121.223 -0.040 0.000 2.478 281 L HA -0.027 4.309 4.340 -0.005 0.000 0.223 281 L C 2.156 178.979 176.870 -0.078 0.000 1.140 281 L CA 0.462 55.266 54.840 -0.060 0.000 0.842 281 L CB -0.061 41.929 42.059 -0.115 0.000 0.953 281 L HN 0.011 nan 8.230 nan 0.000 0.452 282 K N 0.352 120.709 120.400 -0.073 0.000 2.442 282 K HA -0.080 4.237 4.320 -0.005 0.000 0.198 282 K C 2.144 178.721 176.600 -0.038 0.000 1.042 282 K CA 0.870 57.116 56.287 -0.067 0.000 0.958 282 K CB -0.065 32.397 32.500 -0.063 0.000 0.766 282 K HN 0.285 nan 8.250 nan 0.000 0.474 283 A N 1.254 124.060 122.820 -0.024 0.000 1.930 283 A HA -0.128 4.189 4.320 -0.005 0.000 0.217 283 A C 1.937 179.522 177.584 0.002 0.000 1.175 283 A CA 1.063 53.095 52.037 -0.008 0.000 0.627 283 A CB -0.250 18.748 19.000 -0.002 0.000 0.815 283 A HN 0.084 nan 8.150 nan 0.000 0.443 284 I N -0.747 119.827 120.570 0.006 0.000 2.233 284 I HA -0.008 4.159 4.170 -0.005 0.000 0.243 284 I C 0.181 176.321 176.117 0.038 0.000 1.093 284 I CA 1.227 62.546 61.300 0.032 0.000 1.380 284 I CB -0.825 37.208 38.000 0.055 0.000 1.067 284 I HN 0.299 nan 8.210 nan 0.000 0.413 285 D N -0.033 120.375 120.400 0.013 0.000 2.688 285 D HA 0.034 4.671 4.640 -0.005 0.000 0.210 285 D C -0.071 176.200 176.300 -0.047 0.000 1.333 285 D CA -0.317 53.698 54.000 0.025 0.000 0.920 285 D CB 1.316 42.188 40.800 0.120 0.000 1.554 285 D HN 0.135 nan 8.370 nan 0.000 0.579 286 D N 1.953 122.321 120.400 -0.053 0.000 2.350 286 D HA -0.099 4.538 4.640 -0.005 0.000 0.216 286 D C 0.750 176.949 176.300 -0.169 0.000 0.968 286 D CA 0.668 54.614 54.000 -0.090 0.000 0.894 286 D CB 0.145 40.908 40.800 -0.061 0.000 0.909 286 D HN 0.108 nan 8.370 nan 0.000 0.520 287 N N -0.035 118.516 118.700 -0.248 0.000 2.467 287 N HA 0.084 4.821 4.740 -0.005 0.000 0.184 287 N C 0.117 175.144 175.510 -0.805 0.000 1.106 287 N CA 0.093 52.817 53.050 -0.545 0.000 0.892 287 N CB 0.249 38.304 38.487 -0.720 0.000 0.969 287 N HN 0.374 nan 8.380 nan 0.000 0.454 288 I N 1.440 121.720 120.570 -0.482 0.000 2.556 288 I HA -0.019 4.148 4.170 -0.005 0.000 0.284 288 I C 0.277 176.237 176.117 -0.262 0.000 1.114 288 I CA 0.076 61.143 61.300 -0.389 0.000 1.418 288 I CB 0.286 38.003 38.000 -0.472 0.000 1.394 288 I HN -0.057 nan 8.210 nan 0.000 0.552 289 N N 7.471 126.069 118.700 -0.170 0.000 2.732 289 N HA 0.313 5.050 4.740 -0.005 0.000 0.247 289 N C -1.106 174.403 175.510 -0.001 0.000 1.305 289 N CA -0.379 52.620 53.050 -0.085 0.000 0.762 289 N CB 0.622 39.054 38.487 -0.092 0.000 1.361 289 N HN 0.424 nan 8.380 nan 0.000 0.545 290 I N 2.193 122.777 120.570 0.022 0.000 2.436 290 I HA 0.204 4.370 4.170 -0.005 0.000 0.289 290 I C -0.154 176.048 176.117 0.141 0.000 1.083 290 I CA -0.551 60.809 61.300 0.099 0.000 1.372 290 I CB 0.741 38.803 38.000 0.103 0.000 1.408 290 I HN 0.112 nan 8.210 nan 0.000 0.516 291 V N 8.100 128.097 119.914 0.139 0.000 2.384 291 V HA 0.410 4.527 4.120 -0.005 0.000 0.287 291 V C -0.544 175.658 176.094 0.180 0.000 1.020 291 V CA -0.627 61.735 62.300 0.102 0.000 0.850 291 V CB 1.019 32.868 31.823 0.042 0.000 0.987 291 V HN 0.602 nan 8.190 nan 0.000 0.436 292 Y N 1.611 121.935 120.300 0.041 0.000 2.576 292 Y HA 0.874 5.420 4.550 -0.006 0.000 0.346 292 Y C -0.596 175.337 175.900 0.055 0.000 1.018 292 Y CA -1.168 56.969 58.100 0.062 0.000 1.050 292 Y CB 1.918 40.411 38.460 0.055 0.000 1.280 292 Y HN 0.583 nan 8.280 nan 0.000 0.474 293 E N 2.747 123.034 120.200 0.144 0.000 2.290 293 E HA 0.292 4.639 4.350 -0.005 0.000 0.274 293 E C -1.366 175.350 176.600 0.193 0.000 0.889 293 E CA -1.053 55.378 56.400 0.052 0.000 0.760 293 E CB 1.986 31.699 29.700 0.022 0.000 1.206 293 E HN 0.885 nan 8.360 nan 0.000 0.419 294 R N 1.925 122.525 120.500 0.168 0.000 2.643 294 R HA 0.215 4.551 4.340 -0.005 0.000 0.270 294 R C -0.756 175.629 176.300 0.141 0.000 1.061 294 R CA 0.676 56.891 56.100 0.192 0.000 1.107 294 R CB 0.931 31.326 30.300 0.157 0.000 0.999 294 R HN 0.454 nan 8.270 nan 0.000 0.460 295 T N 3.932 118.571 114.554 0.142 0.000 2.903 295 T HA 0.281 4.628 4.350 -0.005 0.000 0.299 295 T C -2.048 172.724 174.700 0.120 0.000 1.093 295 T CA -1.410 60.752 62.100 0.105 0.000 1.002 295 T CB 1.961 70.868 68.868 0.064 0.000 1.127 295 T HN 0.455 nan 8.240 nan 0.000 0.488 296 P HA -0.112 nan 4.420 nan 0.000 0.217 296 P C 1.286 178.704 177.300 0.196 0.000 1.148 296 P CA 1.356 64.609 63.100 0.255 0.000 0.834 296 P CB 0.093 31.985 31.700 0.320 0.000 0.783 297 T N -6.493 108.065 114.554 0.007 0.000 3.054 297 T HA 0.547 4.894 4.350 -0.005 0.000 0.255 297 T C 0.932 175.529 174.700 -0.172 0.000 1.035 297 T CA 0.445 62.405 62.100 -0.233 0.000 0.941 297 T CB 0.476 69.189 68.868 -0.259 0.000 1.026 297 T HN 0.221 nan 8.240 nan 0.000 0.533 298 G N 1.443 110.196 108.800 -0.078 0.000 2.492 298 G HA2 0.418 4.375 3.960 -0.005 0.000 0.065 298 G HA3 0.418 4.375 3.960 -0.005 0.000 0.065 298 G C -1.414 173.525 174.900 0.064 0.000 0.956 298 G CA -0.250 44.793 45.100 -0.096 0.000 1.223 298 G HN 0.760 nan 8.290 nan 0.000 0.511 299 F N -1.305 118.556 119.950 -0.148 0.000 2.713 299 F HA 0.848 5.371 4.527 -0.007 0.000 0.311 299 F C -1.281 174.489 175.800 -0.050 0.000 1.141 299 F CA -1.397 56.557 58.000 -0.078 0.000 0.939 299 F CB 1.704 40.649 39.000 -0.092 0.000 1.325 299 F HN 0.474 nan 8.300 nan 0.000 0.453 300 V N 2.436 122.465 119.914 0.191 0.000 2.656 300 V HA 0.480 4.597 4.120 -0.005 0.000 0.307 300 V C -0.531 175.702 176.094 0.233 0.000 1.051 300 V CA -0.748 61.616 62.300 0.106 0.000 0.893 300 V CB 2.096 33.954 31.823 0.058 0.000 0.999 300 V HN 0.700 nan 8.190 nan 0.000 0.426 301 I N 4.690 125.374 120.570 0.190 0.000 2.306 301 I HA 0.356 4.522 4.170 -0.005 0.000 0.288 301 I C 1.037 177.235 176.117 0.135 0.000 1.036 301 I CA -0.151 61.271 61.300 0.204 0.000 1.221 301 I CB 1.135 39.252 38.000 0.194 0.000 1.385 301 I HN 0.625 nan 8.210 nan 0.000 0.472 302 K N 4.607 125.084 120.400 0.127 0.000 2.186 302 K HA 0.143 4.460 4.320 -0.005 0.000 0.202 302 K C 0.802 177.458 176.600 0.094 0.000 1.052 302 K CA 0.654 56.995 56.287 0.089 0.000 0.965 302 K CB 0.375 32.916 32.500 0.068 0.000 0.746 302 K HN 0.464 nan 8.250 nan 0.000 0.457 303 R N -0.177 120.392 120.500 0.115 0.000 2.643 303 R HA 0.140 4.477 4.340 -0.005 0.000 0.269 303 R C -0.274 176.120 176.300 0.156 0.000 1.037 303 R CA -0.309 55.866 56.100 0.125 0.000 0.894 303 R CB 1.857 32.213 30.300 0.093 0.000 1.238 303 R HN -0.055 nan 8.270 nan 0.000 0.459 304 V N -0.683 119.355 119.914 0.208 0.000 3.426 304 V HA 0.468 4.585 4.120 -0.005 0.000 0.279 304 V C -0.706 175.566 176.094 0.297 0.000 1.544 304 V CA -0.103 62.354 62.300 0.262 0.000 1.017 304 V CB 0.283 32.361 31.823 0.424 0.000 0.821 304 V HN 0.609 nan 8.190 nan 0.000 0.432 305 Y N 0.367 120.742 120.300 0.124 0.000 2.544 305 Y HA 0.546 5.092 4.550 -0.006 0.000 0.342 305 Y C 1.006 176.943 175.900 0.063 0.000 1.062 305 Y CA -1.051 57.108 58.100 0.097 0.000 1.023 305 Y CB 2.438 41.018 38.460 0.199 0.000 1.308 305 Y HN -0.185 nan 8.280 nan 0.000 0.457 306 K N 0.961 121.214 120.400 -0.246 0.000 2.062 306 K HA -0.071 4.246 4.320 -0.005 0.000 0.205 306 K C -0.270 176.349 176.600 0.032 0.000 1.051 306 K CA 1.237 57.452 56.287 -0.120 0.000 0.941 306 K CB -0.023 32.347 32.500 -0.217 0.000 0.719 306 K HN 0.609 nan 8.250 nan 0.000 0.440 307 D N 1.024 121.518 120.400 0.157 0.000 2.383 307 D HA -0.041 4.596 4.640 -0.005 0.000 0.252 307 D C 0.354 176.788 176.300 0.223 0.000 1.166 307 D CA -0.050 54.082 54.000 0.220 0.000 0.879 307 D CB 0.917 41.900 40.800 0.305 0.000 1.164 307 D HN -0.037 nan 8.370 nan 0.000 0.462 308 D N 2.322 122.800 120.400 0.131 0.000 2.178 308 D HA -0.116 4.521 4.640 -0.005 0.000 0.201 308 D C 1.626 177.983 176.300 0.095 0.000 0.980 308 D CA 1.128 55.191 54.000 0.105 0.000 0.842 308 D CB -0.006 40.835 40.800 0.069 0.000 0.948 308 D HN 0.493 nan 8.370 nan 0.000 0.472 309 T N 0.794 115.398 114.554 0.084 0.000 2.812 309 T HA 0.005 4.352 4.350 -0.005 0.000 0.264 309 T C 2.281 177.004 174.700 0.037 0.000 1.042 309 T CA 0.441 62.573 62.100 0.053 0.000 1.140 309 T CB -0.022 68.870 68.868 0.041 0.000 0.870 309 T HN 0.142 nan 8.240 nan 0.000 0.445 310 I N 1.654 122.247 120.570 0.039 0.000 2.353 310 I HA -0.137 4.030 4.170 -0.005 0.000 0.248 310 I C 2.644 178.753 176.117 -0.013 0.000 1.119 310 I CA 0.781 62.043 61.300 -0.062 0.000 1.417 310 I CB -0.513 37.331 38.000 -0.259 0.000 1.078 310 I HN 0.335 nan 8.210 nan 0.000 0.421 311 N N 1.672 120.451 118.700 0.133 0.000 2.036 311 N HA -0.253 4.484 4.740 -0.005 0.000 0.199 311 N C 2.016 177.586 175.510 0.099 0.000 1.036 311 N CA 1.789 54.946 53.050 0.178 0.000 0.870 311 N CB 0.082 38.683 38.487 0.190 0.000 1.055 311 N HN 0.118 nan 8.380 nan 0.000 0.436 312 I N 1.642 122.255 120.570 0.071 0.000 2.091 312 I HA -0.282 3.885 4.170 -0.005 0.000 0.239 312 I C 2.546 178.682 176.117 0.032 0.000 1.061 312 I CA 1.426 62.756 61.300 0.049 0.000 1.317 312 I CB -1.384 36.640 38.000 0.040 0.000 1.031 312 I HN 0.289 nan 8.210 nan 0.000 0.401 313 K N 0.726 121.130 120.400 0.007 0.000 2.044 313 K HA -0.208 4.109 4.320 -0.005 0.000 0.210 313 K C 2.160 178.737 176.600 -0.039 0.000 1.049 313 K CA 1.478 57.754 56.287 -0.019 0.000 0.927 313 K CB 0.078 32.546 32.500 -0.053 0.000 0.713 313 K HN 0.112 nan 8.250 nan 0.000 0.443 314 K N 0.624 120.982 120.400 -0.069 0.000 2.097 314 K HA -0.110 4.207 4.320 -0.005 0.000 0.205 314 K C 2.167 178.744 176.600 -0.038 0.000 1.050 314 K CA 1.082 57.290 56.287 -0.131 0.000 0.938 314 K CB -0.299 32.094 32.500 -0.179 0.000 0.718 314 K HN 0.239 nan 8.250 nan 0.000 0.442 315 L N 0.579 121.822 121.223 0.034 0.000 2.046 315 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 315 L C 2.395 179.294 176.870 0.048 0.000 1.077 315 L CA 1.011 55.885 54.840 0.056 0.000 0.747 315 L CB -0.390 41.710 42.059 0.067 0.000 0.896 315 L HN 0.084 nan 8.230 nan 0.000 0.432 316 I N -0.500 120.106 120.570 0.061 0.000 2.202 316 I HA -0.271 3.896 4.170 -0.005 0.000 0.242 316 I C 2.438 178.686 176.117 0.219 0.000 1.091 316 I CA 1.296 62.666 61.300 0.118 0.000 1.368 316 I CB -0.293 37.797 38.000 0.149 0.000 1.058 316 I HN 0.252 nan 8.210 nan 0.000 0.410 317 E N 0.904 121.183 120.200 0.132 0.000 2.085 317 E HA -0.220 4.127 4.350 -0.005 0.000 0.194 317 E C 2.297 178.961 176.600 0.107 0.000 0.994 317 E CA 1.379 57.844 56.400 0.109 0.000 0.801 317 E CB -0.121 29.554 29.700 -0.041 0.000 0.743 317 E HN 0.486 nan 8.360 nan 0.000 0.453 318 I N 0.778 121.376 120.570 0.047 0.000 2.179 318 I HA -0.205 3.962 4.170 -0.005 0.000 0.242 318 I C 2.593 178.752 176.117 0.070 0.000 1.088 318 I CA 1.231 62.563 61.300 0.054 0.000 1.357 318 I CB -0.621 37.409 38.000 0.051 0.000 1.051 318 I HN 0.172 nan 8.210 nan 0.000 0.409 319 G N 0.532 109.355 108.800 0.038 0.000 2.440 319 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.218 319 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.218 319 G C 1.600 176.459 174.900 -0.069 0.000 1.154 319 G CA 0.696 45.770 45.100 -0.043 0.000 0.767 319 G HN 0.260 nan 8.290 nan 0.000 0.552 320 F N 1.098 121.057 119.950 0.015 0.000 2.146 320 F HA -0.027 4.497 4.527 -0.005 0.000 0.298 320 F C 2.664 178.480 175.800 0.026 0.000 1.096 320 F CA 1.420 59.428 58.000 0.014 0.000 1.275 320 F CB -0.235 38.762 39.000 -0.005 0.000 1.008 320 F HN 0.161 nan 8.300 nan 0.000 0.480 321 N N 0.387 119.211 118.700 0.208 0.000 2.104 321 N HA -0.197 4.540 4.740 -0.005 0.000 0.190 321 N C 1.894 177.512 175.510 0.179 0.000 1.024 321 N CA 1.002 54.142 53.050 0.151 0.000 0.853 321 N CB -0.302 38.258 38.487 0.121 0.000 1.008 321 N HN 0.221 nan 8.380 nan 0.000 0.424 322 L N 1.018 122.342 121.223 0.169 0.000 2.042 322 L HA -0.189 4.147 4.340 -0.005 0.000 0.210 322 L C 2.381 179.374 176.870 0.205 0.000 1.076 322 L CA 1.019 55.981 54.840 0.203 0.000 0.749 322 L CB -0.309 41.813 42.059 0.106 0.000 0.893 322 L HN 0.308 nan 8.230 nan 0.000 0.432 323 L N -0.449 120.846 121.223 0.120 0.000 2.005 323 L HA -0.239 4.098 4.340 -0.005 0.000 0.207 323 L C 2.688 179.623 176.870 0.108 0.000 1.072 323 L CA 1.519 56.418 54.840 0.098 0.000 0.744 323 L CB -0.176 41.897 42.059 0.024 0.000 0.895 323 L HN 0.220 nan 8.230 nan 0.000 0.433 324 K N -0.095 120.369 120.400 0.107 0.000 2.032 324 K HA -0.201 4.116 4.320 -0.005 0.000 0.209 324 K C 1.604 178.198 176.600 -0.010 0.000 1.048 324 K CA 2.240 58.566 56.287 0.064 0.000 0.927 324 K CB -0.204 32.338 32.500 0.070 0.000 0.712 324 K HN 0.434 nan 8.250 nan 0.000 0.441 325 N N -1.553 117.105 118.700 -0.070 0.000 2.388 325 N HA 0.021 4.758 4.740 -0.005 0.000 0.176 325 N C 0.543 175.698 175.510 -0.592 0.000 1.062 325 N CA 0.453 53.283 53.050 -0.367 0.000 0.895 325 N CB 0.456 38.633 38.487 -0.517 0.000 1.018 325 N HN 0.152 nan 8.380 nan 0.000 0.456 326 Y N -1.524 118.844 120.300 0.112 0.000 2.610 326 Y HA 0.335 4.883 4.550 -0.005 0.000 0.254 326 Y C 1.409 177.536 175.900 0.379 0.000 1.110 326 Y CA -0.232 57.987 58.100 0.198 0.000 1.238 326 Y CB 1.174 39.647 38.460 0.021 0.000 1.322 326 Y HN -0.028 nan 8.280 nan 0.000 0.547 327 G N 1.584 110.585 108.800 0.336 0.000 2.166 327 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.260 327 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.260 327 G C 0.090 175.180 174.900 0.317 0.000 0.986 327 G CA 0.308 45.564 45.100 0.260 0.000 0.683 327 G HN 0.350 nan 8.290 nan 0.000 0.527 328 I N 1.259 122.042 120.570 0.354 0.000 2.379 328 I HA 0.313 4.479 4.170 -0.005 0.000 0.290 328 I C 0.833 177.024 176.117 0.122 0.000 1.063 328 I CA -0.386 61.078 61.300 0.273 0.000 1.351 328 I CB 0.697 38.833 38.000 0.226 0.000 1.410 328 I HN 0.010 nan 8.210 nan 0.000 0.505 329 I N 6.737 127.355 120.570 0.081 0.000 2.331 329 I HA 0.324 4.491 4.170 -0.005 0.000 0.292 329 I C 0.524 176.627 176.117 -0.024 0.000 0.998 329 I CA -0.080 61.222 61.300 0.004 0.000 1.267 329 I CB 1.298 39.294 38.000 -0.007 0.000 1.386 329 I HN 0.625 nan 8.210 nan 0.000 0.476 330 T N 1.676 116.192 114.554 -0.063 0.000 2.804 330 T HA 0.524 4.870 4.350 -0.005 0.000 0.290 330 T C 0.699 175.344 174.700 -0.092 0.000 1.099 330 T CA -0.699 61.356 62.100 -0.075 0.000 1.011 330 T CB 1.410 70.232 68.868 -0.076 0.000 1.291 330 T HN 0.308 nan 8.240 nan 0.000 0.523 331 I N 1.151 121.674 120.570 -0.078 0.000 2.353 331 I HA -0.035 4.132 4.170 -0.005 0.000 0.248 331 I C 2.963 179.029 176.117 -0.084 0.000 1.119 331 I CA 1.609 62.866 61.300 -0.071 0.000 1.417 331 I CB -0.680 37.291 38.000 -0.048 0.000 1.078 331 I HN 0.981 nan 8.210 nan 0.000 0.421 332 T N -1.633 112.872 114.554 -0.081 0.000 2.996 332 T HA -0.128 4.219 4.350 -0.005 0.000 0.271 332 T C 1.847 176.459 174.700 -0.146 0.000 1.126 332 T CA 1.011 63.068 62.100 -0.072 0.000 1.103 332 T CB -0.731 68.115 68.868 -0.037 0.000 0.870 332 T HN 0.217 nan 8.240 nan 0.000 0.528 333 V N 0.900 120.649 119.914 -0.275 0.000 2.809 333 V HA 0.357 4.473 4.120 -0.005 0.000 0.256 333 V C 1.559 177.424 176.094 -0.382 0.000 1.080 333 V CA 0.748 62.678 62.300 -0.617 0.000 1.102 333 V CB -1.027 30.397 31.823 -0.666 0.000 0.705 333 V HN 0.818 nan 8.190 nan 0.000 0.475 334 A N 0.020 122.746 122.820 -0.157 0.000 2.328 334 A HA 0.639 4.955 4.320 -0.005 0.000 0.284 334 A C 0.672 178.263 177.584 0.011 0.000 1.160 334 A CA 0.242 52.254 52.037 -0.041 0.000 0.818 334 A CB 0.417 19.397 19.000 -0.034 0.000 1.087 334 A HN 0.517 nan 8.150 nan 0.000 0.504 335 G N 2.531 111.368 108.800 0.062 0.000 2.441 335 G HA2 0.546 4.503 3.960 -0.005 0.000 0.243 335 G HA3 0.546 4.503 3.960 -0.005 0.000 0.243 335 G C 0.287 175.212 174.900 0.041 0.000 1.281 335 G CA 0.356 45.500 45.100 0.074 0.000 0.854 335 G HN 2.126 nan 8.290 nan 0.000 0.560 336 M N 0.735 120.358 119.600 0.040 0.000 7.319 336 M HA -0.154 4.323 4.480 -0.005 0.000 0.157 336 M C -2.503 173.809 176.300 0.021 0.000 0.480 336 M CA 0.004 55.322 55.300 0.028 0.000 1.311 336 M CB -1.829 30.785 32.600 0.025 0.000 0.421 336 M HN 0.483 nan 8.290 nan 0.000 0.190 337 P HA 0.531 nan 4.420 nan 0.000 0.337 337 P C 1.019 178.325 177.300 0.011 0.000 1.340 337 P CA 1.128 64.237 63.100 0.015 0.000 0.764 337 P CB 0.551 32.261 31.700 0.017 0.000 1.718 338 G N -0.855 107.950 108.800 0.009 0.000 3.400 338 G HA2 -0.103 3.853 3.960 -0.005 0.000 0.209 338 G HA3 -0.103 3.853 3.960 -0.005 0.000 0.209 338 G C 0.111 175.013 174.900 0.003 0.000 1.411 338 G CA 0.216 45.319 45.100 0.006 0.000 0.917 338 G HN 0.863 nan 8.290 nan 0.000 0.570 339 A N -0.428 122.394 122.820 0.002 0.000 2.291 339 A HA 0.959 5.276 4.320 -0.005 0.000 0.311 339 A C 0.953 178.536 177.584 -0.002 0.000 1.224 339 A CA 1.263 53.299 52.037 -0.001 0.000 0.821 339 A CB 1.128 20.126 19.000 -0.003 0.000 1.172 339 A HN 2.366 nan 8.150 nan 0.000 0.494 340 S N 2.167 117.866 115.700 -0.001 0.000 4.159 340 S HA -0.434 4.033 4.470 -0.005 0.000 0.539 340 S C 1.543 176.146 174.600 0.004 0.000 1.863 340 S CA 3.241 61.440 58.200 -0.002 0.000 4.247 340 S CB -1.332 61.860 63.200 -0.012 0.000 0.246 340 S HN 2.561 nan 8.310 nan 0.000 0.455 341 K N -0.546 119.856 120.400 0.002 0.000 3.695 341 K HA -0.142 4.175 4.320 -0.005 0.000 0.416 341 K C 0.132 176.741 176.600 0.016 0.000 0.459 341 K CA 2.094 58.387 56.287 0.011 0.000 1.825 341 K CB -2.008 30.504 32.500 0.020 0.000 0.891 341 K HN 0.828 nan 8.250 nan 0.000 0.469 342 S N 0.574 116.285 115.700 0.017 0.000 2.560 342 S HA 0.232 4.698 4.470 -0.005 0.000 0.284 342 S C 0.004 174.609 174.600 0.007 0.000 1.327 342 S CA -0.003 58.212 58.200 0.025 0.000 1.055 342 S CB 0.769 63.985 63.200 0.026 0.000 0.868 342 S HN 0.307 nan 8.310 nan 0.000 0.506 343 L N 3.937 125.171 121.223 0.019 0.000 2.385 343 L HA 0.292 4.628 4.340 -0.005 0.000 0.281 343 L C 0.405 177.244 176.870 -0.052 0.000 1.106 343 L CA 0.320 55.155 54.840 -0.008 0.000 0.856 343 L CB 0.029 42.103 42.059 0.025 0.000 1.186 343 L HN 0.545 nan 8.230 nan 0.000 0.453 344 R N 5.755 126.193 120.500 -0.104 0.000 2.445 344 R HA 0.552 4.889 4.340 -0.005 0.000 0.308 344 R C -1.384 174.746 176.300 -0.282 0.000 0.961 344 R CA -0.763 55.231 56.100 -0.176 0.000 0.862 344 R CB 1.050 31.281 30.300 -0.116 0.000 1.144 344 R HN 0.510 nan 8.270 nan 0.000 0.447 345 I N 3.906 124.170 120.570 -0.510 0.000 2.382 345 I HA 0.205 4.372 4.170 -0.005 0.000 0.286 345 I C -0.656 175.169 176.117 -0.486 0.000 1.002 345 I CA -0.585 60.355 61.300 -0.601 0.000 1.135 345 I CB 1.504 38.826 38.000 -1.131 0.000 1.288 345 I HN 0.638 nan 8.210 nan 0.000 0.448 346 D N 7.132 127.357 120.400 -0.292 0.000 2.427 346 D HA 0.273 4.910 4.640 -0.005 0.000 0.226 346 D C 0.863 177.050 176.300 -0.188 0.000 1.076 346 D CA -0.344 53.524 54.000 -0.220 0.000 0.849 346 D CB 1.371 42.081 40.800 -0.150 0.000 1.052 346 D HN 0.419 nan 8.370 nan 0.000 0.515 347 L N 2.685 123.790 121.223 -0.196 0.000 2.551 347 L HA -0.057 4.280 4.340 -0.005 0.000 0.228 347 L C 2.248 179.040 176.870 -0.130 0.000 1.153 347 L CA 0.802 55.564 54.840 -0.129 0.000 0.851 347 L CB -0.253 41.762 42.059 -0.073 0.000 0.959 347 L HN 0.439 nan 8.230 nan 0.000 0.451 348 T N -4.636 109.806 114.554 -0.187 0.000 3.088 348 T HA 0.033 4.380 4.350 -0.005 0.000 0.259 348 T C 0.998 175.651 174.700 -0.079 0.000 1.122 348 T CA -0.147 61.854 62.100 -0.166 0.000 1.095 348 T CB -0.193 68.530 68.868 -0.242 0.000 0.930 348 T HN 0.118 nan 8.240 nan 0.000 0.508 349 S N 1.726 117.385 115.700 -0.068 0.000 2.558 349 S HA 0.192 4.658 4.470 -0.005 0.000 0.288 349 S C 1.286 175.880 174.600 -0.010 0.000 1.318 349 S CA -0.626 57.556 58.200 -0.031 0.000 1.056 349 S CB 1.140 64.323 63.200 -0.028 0.000 0.853 349 S HN 0.471 nan 8.310 nan 0.000 0.505 350 R N 1.643 122.145 120.500 0.004 0.000 2.117 350 R HA -0.175 4.162 4.340 -0.005 0.000 0.243 350 R C 0.792 177.107 176.300 0.026 0.000 1.143 350 R CA 1.755 57.861 56.100 0.010 0.000 0.968 350 R CB -0.211 30.095 30.300 0.009 0.000 0.863 350 R HN 0.620 nan 8.270 nan 0.000 0.444 351 D N 0.029 120.458 120.400 0.049 0.000 2.219 351 D HA -0.091 4.546 4.640 -0.005 0.000 0.205 351 D C 1.550 177.915 176.300 0.108 0.000 0.970 351 D CA 1.213 55.281 54.000 0.114 0.000 0.851 351 D CB -0.112 40.784 40.800 0.160 0.000 0.943 351 D HN 0.382 nan 8.370 nan 0.000 0.488 352 A N 0.831 123.676 122.820 0.042 0.000 2.125 352 A HA -0.177 4.140 4.320 -0.005 0.000 0.219 352 A C 1.909 179.492 177.584 -0.002 0.000 1.156 352 A CA 1.022 53.062 52.037 0.005 0.000 0.671 352 A CB -0.408 18.588 19.000 -0.007 0.000 0.794 352 A HN 0.229 nan 8.150 nan 0.000 0.459 353 E N -0.497 119.707 120.200 0.007 0.000 2.268 353 E HA -0.103 4.244 4.350 -0.005 0.000 0.195 353 E C 1.682 178.279 176.600 -0.006 0.000 0.995 353 E CA 0.438 56.839 56.400 0.000 0.000 0.836 353 E CB -0.046 29.655 29.700 0.001 0.000 0.763 353 E HN 0.399 nan 8.360 nan 0.000 0.491 354 R N 0.663 121.168 120.500 0.009 0.000 2.297 354 R HA 0.152 4.488 4.340 -0.005 0.000 0.197 354 R C 0.947 177.181 176.300 -0.110 0.000 0.943 354 R CA 0.382 56.491 56.100 0.015 0.000 1.038 354 R CB 0.006 30.400 30.300 0.157 0.000 0.957 354 R HN 0.277 nan 8.270 nan 0.000 0.484 355 I N -0.915 119.540 120.570 -0.191 0.000 2.686 355 I HA 0.344 4.511 4.170 -0.005 0.000 0.295 355 I C -0.859 175.195 176.117 -0.105 0.000 1.114 355 I CA -1.563 59.557 61.300 -0.300 0.000 1.038 355 I CB 2.169 39.780 38.000 -0.649 0.000 1.238 355 I HN -0.232 nan 8.210 nan 0.000 0.420 356 D N 2.428 122.796 120.400 -0.052 0.000 2.383 356 D HA 0.146 4.783 4.640 -0.005 0.000 0.248 356 D C 0.358 176.688 176.300 0.049 0.000 1.170 356 D CA -0.273 53.727 54.000 0.001 0.000 0.977 356 D CB 0.724 41.517 40.800 -0.012 0.000 1.120 356 D HN 0.528 nan 8.370 nan 0.000 0.481 357 D N -0.564 119.832 120.400 -0.007 0.000 2.158 357 D HA -0.174 4.463 4.640 -0.005 0.000 0.197 357 D C 1.381 177.623 176.300 -0.096 0.000 0.995 357 D CA 1.000 54.931 54.000 -0.116 0.000 0.846 357 D CB -0.193 40.321 40.800 -0.475 0.000 0.941 357 D HN 0.334 nan 8.370 nan 0.000 0.456 358 N N -0.466 118.189 118.700 -0.075 0.000 2.166 358 N HA -0.181 4.556 4.740 -0.005 0.000 0.186 358 N C 1.685 177.196 175.510 0.002 0.000 1.019 358 N CA 0.579 53.598 53.050 -0.051 0.000 0.856 358 N CB -0.452 38.013 38.487 -0.037 0.000 0.993 358 N HN 0.340 nan 8.380 nan 0.000 0.426 359 Y N 1.291 121.550 120.300 -0.068 0.000 2.200 359 Y HA -0.048 4.498 4.550 -0.006 0.000 0.290 359 Y C 2.159 177.993 175.900 -0.109 0.000 1.137 359 Y CA 1.344 59.392 58.100 -0.086 0.000 1.163 359 Y CB -0.196 38.201 38.460 -0.105 0.000 0.988 359 Y HN -0.014 nan 8.280 nan 0.000 0.518 360 I N -0.823 119.835 120.570 0.147 0.000 2.202 360 I HA -0.257 3.910 4.170 -0.005 0.000 0.242 360 I C 2.246 178.415 176.117 0.087 0.000 1.091 360 I CA 1.369 62.759 61.300 0.150 0.000 1.368 360 I CB -0.382 37.821 38.000 0.340 0.000 1.058 360 I HN 0.248 nan 8.210 nan 0.000 0.410 361 I N 0.863 121.523 120.570 0.149 0.000 2.315 361 I HA -0.255 3.912 4.170 -0.005 0.000 0.248 361 I C 2.432 178.492 176.117 -0.096 0.000 1.117 361 I CA 1.656 62.997 61.300 0.069 0.000 1.404 361 I CB -0.449 37.577 38.000 0.043 0.000 1.071 361 I HN 0.053 nan 8.210 nan 0.000 0.419 362 K N 0.854 121.148 120.400 -0.176 0.000 2.097 362 K HA -0.072 4.245 4.320 -0.005 0.000 0.205 362 K C 2.018 178.340 176.600 -0.463 0.000 1.050 362 K CA 1.319 57.455 56.287 -0.251 0.000 0.938 362 K CB -0.202 32.164 32.500 -0.224 0.000 0.718 362 K HN 0.390 nan 8.250 nan 0.000 0.442 363 A N 1.306 123.682 122.820 -0.740 0.000 1.902 363 A HA -0.123 4.194 4.320 -0.005 0.000 0.217 363 A C 2.235 179.523 177.584 -0.493 0.000 1.181 363 A CA 1.308 52.626 52.037 -1.199 0.000 0.623 363 A CB -0.439 17.924 19.000 -1.061 0.000 0.818 363 A HN 0.299 nan 8.150 nan 0.000 0.443 364 I N -0.743 119.688 120.570 -0.233 0.000 2.202 364 I HA -0.189 3.978 4.170 -0.005 0.000 0.242 364 I C 2.401 178.490 176.117 -0.046 0.000 1.091 364 I CA 1.007 62.268 61.300 -0.066 0.000 1.368 364 I CB -0.256 37.762 38.000 0.031 0.000 1.058 364 I HN 0.152 nan 8.210 nan 0.000 0.410 365 V N 0.580 120.448 119.914 -0.076 0.000 2.252 365 V HA -0.325 3.791 4.120 -0.005 0.000 0.249 365 V C 2.523 178.616 176.094 -0.003 0.000 1.056 365 V CA 2.273 64.549 62.300 -0.040 0.000 1.022 365 V CB -0.613 31.174 31.823 -0.060 0.000 0.641 365 V HN 0.418 nan 8.190 nan 0.000 0.445 366 E N 0.290 120.472 120.200 -0.029 0.000 2.106 366 E HA -0.142 4.205 4.350 -0.005 0.000 0.192 366 E C 2.324 178.991 176.600 0.112 0.000 0.984 366 E CA 1.594 58.028 56.400 0.058 0.000 0.806 366 E CB -0.333 29.439 29.700 0.118 0.000 0.750 366 E HN 0.568 nan 8.360 nan 0.000 0.458 367 S N -0.243 115.518 115.700 0.101 0.000 2.383 367 S HA -0.062 4.405 4.470 -0.005 0.000 0.227 367 S C 1.936 176.593 174.600 0.095 0.000 1.026 367 S CA 1.035 59.309 58.200 0.123 0.000 0.981 367 S CB -0.222 63.048 63.200 0.118 0.000 0.818 367 S HN 0.275 nan 8.310 nan 0.000 0.472 368 I N 1.271 121.906 120.570 0.108 0.000 2.163 368 I HA -0.188 3.979 4.170 -0.005 0.000 0.240 368 I C 2.464 178.725 176.117 0.240 0.000 1.081 368 I CA 1.170 62.580 61.300 0.183 0.000 1.353 368 I CB -0.300 37.823 38.000 0.205 0.000 1.054 368 I HN 0.165 nan 8.210 nan 0.000 0.407 369 K N 0.337 120.846 120.400 0.182 0.000 2.089 369 K HA -0.264 4.053 4.320 -0.005 0.000 0.210 369 K C 2.225 178.910 176.600 0.141 0.000 1.048 369 K CA 1.924 58.314 56.287 0.172 0.000 0.926 369 K CB -0.192 32.371 32.500 0.106 0.000 0.714 369 K HN 0.244 nan 8.250 nan 0.000 0.448 370 M N -0.261 119.395 119.600 0.092 0.000 2.159 370 M HA -0.159 4.318 4.480 -0.005 0.000 0.263 370 M C 1.884 178.179 176.300 -0.010 0.000 1.063 370 M CA 1.706 57.035 55.300 0.049 0.000 1.110 370 M CB 0.011 32.642 32.600 0.052 0.000 1.374 370 M HN 0.205 nan 8.290 nan 0.000 0.411 371 A N -1.050 121.724 122.820 -0.077 0.000 2.119 371 A HA -0.025 4.292 4.320 -0.005 0.000 0.217 371 A C 0.941 178.237 177.584 -0.480 0.000 1.153 371 A CA 0.738 52.595 52.037 -0.300 0.000 0.692 371 A CB -0.595 18.147 19.000 -0.430 0.000 0.799 371 A HN 0.581 nan 8.150 nan 0.000 0.458 372 F N 0.490 120.459 119.950 0.032 0.000 2.855 372 F HA 0.243 4.766 4.527 -0.006 0.000 0.317 372 F C 0.422 176.242 175.800 0.032 0.000 1.169 372 F CA -0.559 57.463 58.000 0.036 0.000 1.299 372 F CB 0.417 39.454 39.000 0.063 0.000 0.962 372 F HN -0.083 nan 8.300 nan 0.000 0.506 373 K N 0.848 121.319 120.400 0.118 0.000 2.448 373 K HA 0.163 4.480 4.320 -0.005 0.000 0.278 373 K C 0.764 177.416 176.600 0.085 0.000 1.009 373 K CA -0.049 56.288 56.287 0.084 0.000 0.995 373 K CB 0.733 33.256 32.500 0.038 0.000 0.917 373 K HN 0.132 nan 8.250 nan 0.000 0.481 374 S N 0.000 115.747 115.700 0.078 0.000 2.498 374 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 374 S CA 0.000 58.240 58.200 0.066 0.000 1.107 374 S CB 0.000 63.234 63.200 0.057 0.000 0.593 374 S HN 0.000 nan 8.310 nan 0.000 0.517