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 3i0z_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXLHYTKEDL LELGAEITTR EIYQQPDVWR EAFEFYQAKR EEIAAFLQEI DATA SEQUENCE ADKHDYIKVI LTGAGTSAYV GDTLLPYFKE VYDERKWNFN AIATTDIVAN DATA SEQUENCE PATYLKKDVA TVLVSFARSG NSPESLATVD LAKSLVDELY QVTITCAADG DATA SEQUENCE KLALQAHGDD RNLLLLQPAV SNDAGFAXTS SFTSXXLTTL LVFDPTEFAV DATA SEQUENCE KSERFEVVSS LARKVLDKAE DVKELVDLDF NRVIYLGAGP FFGLAHEAQL DATA SEQUENCE KILELTAGQV ATXYESPVGF RHGPKSLIND NTVVLVFGTT TDYTRKYDLD DATA SEQUENCE LVREVAGDQI ARRVVLLSDQ AFGLENVKEV ALGCGGVLND IYRVFPYIVY DATA SEQUENCE AQLFALLTSL KVENKPDTPS PTGTVNRVVQ GVIIHEYQ 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.791 174.900 -0.182 0.000 0.946 0 G CA 0.000 44.989 45.100 -0.185 0.000 0.502 3 H N -0.409 118.557 119.070 -0.174 0.000 2.556 3 H HA 0.111 4.667 4.556 -0.000 0.000 0.268 3 H C -0.360 174.899 175.328 -0.116 0.000 0.996 3 H CA 0.091 56.045 56.048 -0.156 0.000 1.157 3 H CB -0.542 29.097 29.762 -0.205 0.000 1.355 3 H HN 0.274 nan 8.280 nan 0.000 0.597 4 Y N 2.962 122.918 120.300 -0.573 0.000 2.511 4 Y HA 0.100 4.650 4.550 -0.001 0.000 0.332 4 Y C 1.460 177.239 175.900 -0.200 0.000 1.177 4 Y CA 0.328 58.160 58.100 -0.446 0.000 1.422 4 Y CB 0.747 38.982 38.460 -0.374 0.000 1.271 4 Y HN 0.158 nan 8.280 nan 0.000 0.550 5 T N -0.751 113.838 114.554 0.059 0.000 2.874 5 T HA 0.212 4.562 4.350 -0.000 0.000 0.281 5 T C 1.209 175.909 174.700 0.000 0.000 0.994 5 T CA -0.929 61.184 62.100 0.021 0.000 1.015 5 T CB 1.287 70.172 68.868 0.029 0.000 1.028 5 T HN 0.759 nan 8.240 nan 0.000 0.523 6 K N 0.503 120.888 120.400 -0.025 0.000 2.063 6 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 6 K C 2.695 179.275 176.600 -0.033 0.000 1.048 6 K CA 1.902 58.164 56.287 -0.043 0.000 0.928 6 K CB -0.827 31.649 32.500 -0.040 0.000 0.713 6 K HN 0.851 nan 8.250 nan 0.000 0.442 7 E N 1.587 121.780 120.200 -0.013 0.000 2.085 7 E HA -0.236 4.113 4.350 -0.000 0.000 0.194 7 E C 1.622 178.220 176.600 -0.003 0.000 0.994 7 E CA 1.860 58.257 56.400 -0.006 0.000 0.801 7 E CB -0.729 28.974 29.700 0.005 0.000 0.743 7 E HN 0.445 nan 8.360 nan 0.000 0.453 8 D N 0.260 120.672 120.400 0.019 0.000 2.117 8 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 8 D C 2.151 178.416 176.300 -0.058 0.000 0.987 8 D CA 1.126 55.150 54.000 0.040 0.000 0.829 8 D CB -0.216 40.688 40.800 0.172 0.000 0.961 8 D HN 0.435 nan 8.370 nan 0.000 0.460 9 L N 0.255 121.407 121.223 -0.117 0.000 2.093 9 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 9 L C 2.606 179.403 176.870 -0.121 0.000 1.085 9 L CA 0.511 55.231 54.840 -0.199 0.000 0.755 9 L CB -0.341 41.595 42.059 -0.204 0.000 0.904 9 L HN 0.025 nan 8.230 nan 0.000 0.435 10 L N -0.350 120.828 121.223 -0.075 0.000 2.017 10 L HA -0.225 4.114 4.340 -0.000 0.000 0.208 10 L C 2.648 179.491 176.870 -0.044 0.000 1.073 10 L CA 1.133 55.942 54.840 -0.051 0.000 0.745 10 L CB -0.409 41.630 42.059 -0.034 0.000 0.894 10 L HN 0.210 nan 8.230 nan 0.000 0.432 11 E N 0.523 120.702 120.200 -0.036 0.000 2.160 11 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 11 E C 1.927 178.506 176.600 -0.035 0.000 0.991 11 E CA 1.317 57.703 56.400 -0.025 0.000 0.810 11 E CB -0.172 29.524 29.700 -0.007 0.000 0.742 11 E HN 0.424 nan 8.360 nan 0.000 0.466 12 L N -1.138 120.049 121.223 -0.061 0.000 2.591 12 L HA 0.240 4.580 4.340 -0.000 0.000 0.228 12 L C 1.152 177.973 176.870 -0.081 0.000 1.133 12 L CA 0.254 55.049 54.840 -0.075 0.000 0.880 12 L CB -0.149 41.836 42.059 -0.123 0.000 1.033 12 L HN 0.335 nan 8.230 nan 0.000 0.450 13 G N 0.752 109.509 108.800 -0.071 0.000 2.272 13 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.280 13 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.280 13 G C 0.472 175.329 174.900 -0.071 0.000 1.067 13 G CA 0.340 45.404 45.100 -0.060 0.000 0.902 13 G HN 0.492 nan 8.290 nan 0.000 0.500 14 A N -1.168 121.595 122.820 -0.095 0.000 2.600 14 A HA 0.565 4.885 4.320 -0.000 0.000 0.252 14 A C 1.539 179.068 177.584 -0.092 0.000 1.200 14 A CA 1.252 53.226 52.037 -0.104 0.000 0.981 14 A CB 0.093 18.988 19.000 -0.174 0.000 1.207 14 A HN 0.369 nan 8.150 nan 0.000 0.577 15 E N 0.955 121.107 120.200 -0.079 0.000 2.077 15 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 15 E C 1.556 178.135 176.600 -0.036 0.000 0.989 15 E CA 1.448 57.807 56.400 -0.067 0.000 0.800 15 E CB -0.118 29.549 29.700 -0.054 0.000 0.746 15 E HN 0.721 nan 8.360 nan 0.000 0.452 16 I N 0.383 120.943 120.570 -0.017 0.000 2.163 16 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 16 I C 2.486 178.616 176.117 0.023 0.000 1.081 16 I CA 1.471 62.775 61.300 0.006 0.000 1.353 16 I CB -0.538 37.472 38.000 0.017 0.000 1.054 16 I HN 0.039 nan 8.210 nan 0.000 0.407 17 T N 0.091 114.660 114.554 0.025 0.000 2.746 17 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 17 T C 1.907 176.646 174.700 0.064 0.000 1.039 17 T CA 1.997 64.125 62.100 0.047 0.000 1.142 17 T CB -0.413 68.480 68.868 0.041 0.000 0.866 17 T HN 0.368 nan 8.240 nan 0.000 0.444 18 T N 1.655 116.233 114.554 0.040 0.000 2.708 18 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 18 T C 2.027 176.805 174.700 0.130 0.000 1.037 18 T CA 1.233 63.384 62.100 0.084 0.000 1.146 18 T CB -0.201 68.645 68.868 -0.036 0.000 0.865 18 T HN 0.341 nan 8.240 nan 0.000 0.435 19 R N 1.157 121.684 120.500 0.044 0.000 2.091 19 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 19 R C 2.258 178.608 176.300 0.083 0.000 1.136 19 R CA 1.763 57.892 56.100 0.048 0.000 0.959 19 R CB -0.136 30.170 30.300 0.010 0.000 0.856 19 R HN 0.494 nan 8.270 nan 0.000 0.437 20 E N 0.041 120.285 120.200 0.073 0.000 2.106 20 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 20 E C 2.035 178.677 176.600 0.071 0.000 0.984 20 E CA 1.335 57.774 56.400 0.066 0.000 0.806 20 E CB -0.055 29.684 29.700 0.065 0.000 0.750 20 E HN 0.433 nan 8.360 nan 0.000 0.458 21 I N 0.062 120.692 120.570 0.101 0.000 2.179 21 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 21 I C 1.866 177.967 176.117 -0.028 0.000 1.088 21 I CA 1.208 62.543 61.300 0.057 0.000 1.357 21 I CB -0.207 37.840 38.000 0.079 0.000 1.051 21 I HN 0.110 nan 8.210 nan 0.000 0.409 22 Y N 1.150 121.427 120.300 -0.039 0.000 2.439 22 Y HA -0.207 4.343 4.550 -0.000 0.000 0.292 22 Y C 2.573 178.406 175.900 -0.113 0.000 1.130 22 Y CA 1.084 59.145 58.100 -0.065 0.000 1.254 22 Y CB -0.362 38.074 38.460 -0.039 0.000 1.000 22 Y HN 0.372 nan 8.280 nan 0.000 0.554 23 Q N -0.351 119.455 119.800 0.011 0.000 2.444 23 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 23 Q C 1.401 177.272 176.000 -0.215 0.000 0.948 23 Q CA 0.438 56.204 55.803 -0.062 0.000 0.946 23 Q CB -0.173 28.553 28.738 -0.021 0.000 1.027 23 Q HN 0.503 nan 8.270 nan 0.000 0.513 24 Q N 0.938 120.524 119.800 -0.355 0.000 2.030 24 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 24 Q C -0.621 174.595 176.000 -1.307 0.000 0.986 24 Q CA 2.044 57.377 55.803 -0.783 0.000 0.843 24 Q CB -0.781 27.508 28.738 -0.748 0.000 0.904 24 Q HN 0.445 nan 8.270 nan 0.000 0.420 25 P HA -0.161 nan 4.420 nan 0.000 0.215 25 P C 0.366 177.535 177.300 -0.218 0.000 1.153 25 P CA 1.386 64.104 63.100 -0.635 0.000 0.853 25 P CB -0.042 31.452 31.700 -0.343 0.000 0.788 26 D N -0.956 119.342 120.400 -0.170 0.000 2.097 26 D HA -0.106 4.534 4.640 -0.000 0.000 0.195 26 D C 2.063 178.373 176.300 0.017 0.000 0.989 26 D CA 0.960 54.941 54.000 -0.031 0.000 0.827 26 D CB -0.907 39.875 40.800 -0.030 0.000 0.966 26 D HN -0.047 nan 8.370 nan 0.000 0.456 27 V N 0.587 120.470 119.914 -0.052 0.000 2.343 27 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 27 V C 2.218 178.448 176.094 0.227 0.000 1.051 27 V CA 1.263 63.593 62.300 0.051 0.000 1.036 27 V CB -0.504 31.334 31.823 0.026 0.000 0.654 27 V HN 0.267 nan 8.190 nan 0.000 0.451 28 W N 0.367 121.744 121.300 0.128 0.000 2.363 28 W HA -0.097 4.563 4.660 -0.000 0.000 0.296 28 W C 2.643 179.297 176.519 0.225 0.000 1.212 28 W CA 1.299 58.757 57.345 0.188 0.000 1.260 28 W CB -1.060 28.544 29.460 0.240 0.000 1.131 28 W HN 0.211 nan 8.180 nan 0.000 0.530 29 R N 0.924 121.711 120.500 0.479 0.000 2.075 29 R HA -0.169 4.170 4.340 -0.000 0.000 0.232 29 R C 2.096 178.489 176.300 0.155 0.000 1.126 29 R CA 1.880 58.141 56.100 0.268 0.000 0.963 29 R CB -0.469 30.024 30.300 0.322 0.000 0.858 29 R HN 0.163 nan 8.270 nan 0.000 0.435 30 E N -0.255 120.047 120.200 0.171 0.000 2.077 30 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 30 E C 1.753 178.456 176.600 0.173 0.000 0.989 30 E CA 1.155 57.642 56.400 0.144 0.000 0.800 30 E CB -0.074 29.686 29.700 0.102 0.000 0.746 30 E HN 0.487 nan 8.360 nan 0.000 0.452 31 A N 0.469 123.401 122.820 0.186 0.000 1.902 31 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 31 A C 1.983 179.689 177.584 0.204 0.000 1.181 31 A CA 1.193 53.344 52.037 0.190 0.000 0.623 31 A CB -0.843 18.268 19.000 0.186 0.000 0.818 31 A HN 0.491 nan 8.150 nan 0.000 0.443 32 F N 0.821 120.756 119.950 -0.024 0.000 2.134 32 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 32 F C 2.262 178.091 175.800 0.048 0.000 1.097 32 F CA 2.180 60.110 58.000 -0.117 0.000 1.264 32 F CB -0.143 38.442 39.000 -0.693 0.000 1.001 32 F HN 0.342 nan 8.300 nan 0.000 0.479 33 E N -0.622 119.718 120.200 0.232 0.000 2.110 33 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 33 E C 2.052 178.714 176.600 0.103 0.000 0.988 33 E CA 1.328 57.833 56.400 0.176 0.000 0.804 33 E CB -0.426 29.378 29.700 0.173 0.000 0.745 33 E HN 0.479 nan 8.360 nan 0.000 0.458 34 F N 0.629 120.580 119.950 0.003 0.000 2.102 34 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 34 F C 2.248 178.006 175.800 -0.069 0.000 1.105 34 F CA 1.441 59.427 58.000 -0.024 0.000 1.239 34 F CB -0.451 38.554 39.000 0.007 0.000 0.991 34 F HN 0.027 nan 8.300 nan 0.000 0.474 35 Y N 1.238 121.491 120.300 -0.079 0.000 2.081 35 Y HA -0.362 4.188 4.550 -0.000 0.000 0.280 35 Y C 2.708 178.405 175.900 -0.338 0.000 1.163 35 Y CA 2.548 60.502 58.100 -0.243 0.000 1.135 35 Y CB -1.174 37.110 38.460 -0.293 0.000 0.970 35 Y HN 0.318 nan 8.280 nan 0.000 0.498 36 Q N -0.115 119.374 119.800 -0.518 0.000 2.096 36 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 36 Q C 2.298 177.982 176.000 -0.528 0.000 0.982 36 Q CA 1.762 57.228 55.803 -0.562 0.000 0.850 36 Q CB -0.425 28.213 28.738 -0.166 0.000 0.901 36 Q HN 0.627 nan 8.270 nan 0.000 0.422 37 A N 0.441 123.017 122.820 -0.407 0.000 2.015 37 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 37 A C 1.700 179.012 177.584 -0.454 0.000 1.163 37 A CA 1.144 52.957 52.037 -0.372 0.000 0.646 37 A CB -0.039 18.776 19.000 -0.309 0.000 0.806 37 A HN 0.168 nan 8.150 nan 0.000 0.448 38 K N -0.388 119.663 120.400 -0.581 0.000 2.358 38 K HA 0.036 4.355 4.320 -0.000 0.000 0.197 38 K C 1.761 178.071 176.600 -0.484 0.000 1.025 38 K CA 0.558 56.532 56.287 -0.523 0.000 1.104 38 K CB 0.215 32.359 32.500 -0.593 0.000 0.855 38 K HN 0.760 nan 8.250 nan 0.000 0.531 39 R N 1.221 121.337 120.500 -0.639 0.000 2.120 39 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 39 R C 1.374 177.455 176.300 -0.365 0.000 1.123 39 R CA 1.391 57.089 56.100 -0.670 0.000 0.975 39 R CB -0.194 29.505 30.300 -1.001 0.000 0.866 39 R HN 0.126 nan 8.270 nan 0.000 0.446 40 E N 0.742 120.755 120.200 -0.311 0.000 2.072 40 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 40 E C 1.971 178.488 176.600 -0.140 0.000 0.985 40 E CA 1.381 57.662 56.400 -0.197 0.000 0.801 40 E CB -0.034 29.559 29.700 -0.178 0.000 0.750 40 E HN 0.542 nan 8.360 nan 0.000 0.452 41 E N 0.886 120.993 120.200 -0.156 0.000 2.077 41 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 41 E C 2.116 178.680 176.600 -0.059 0.000 0.989 41 E CA 0.855 57.195 56.400 -0.099 0.000 0.800 41 E CB -0.026 29.595 29.700 -0.131 0.000 0.746 41 E HN 0.215 nan 8.360 nan 0.000 0.452 42 I N 1.075 121.572 120.570 -0.122 0.000 2.179 42 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 42 I C 2.647 178.761 176.117 -0.005 0.000 1.088 42 I CA 1.131 62.378 61.300 -0.088 0.000 1.357 42 I CB -0.362 37.559 38.000 -0.133 0.000 1.051 42 I HN 0.173 nan 8.210 nan 0.000 0.409 43 A N 0.692 123.487 122.820 -0.042 0.000 1.933 43 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 43 A C 2.545 180.148 177.584 0.031 0.000 1.175 43 A CA 1.732 53.763 52.037 -0.009 0.000 0.628 43 A CB -0.808 18.171 19.000 -0.035 0.000 0.814 43 A HN 0.430 nan 8.150 nan 0.000 0.444 44 A N -1.055 121.779 122.820 0.024 0.000 1.902 44 A HA -0.074 4.245 4.320 -0.000 0.000 0.217 44 A C 2.035 179.666 177.584 0.077 0.000 1.181 44 A CA 1.620 53.679 52.037 0.036 0.000 0.623 44 A CB -0.753 18.258 19.000 0.018 0.000 0.818 44 A HN 0.651 nan 8.150 nan 0.000 0.443 45 F N 0.610 120.539 119.950 -0.035 0.000 2.069 45 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 45 F C 1.973 177.770 175.800 -0.005 0.000 1.113 45 F CA 2.094 60.080 58.000 -0.023 0.000 1.214 45 F CB -0.295 38.687 39.000 -0.030 0.000 0.978 45 F HN 0.149 nan 8.300 nan 0.000 0.474 46 L N -0.290 121.042 121.223 0.182 0.000 2.093 46 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 46 L C 2.445 179.416 176.870 0.168 0.000 1.085 46 L CA 1.349 56.293 54.840 0.173 0.000 0.755 46 L CB -0.807 41.342 42.059 0.150 0.000 0.904 46 L HN 0.222 nan 8.230 nan 0.000 0.435 47 Q N 0.722 120.582 119.800 0.098 0.000 2.124 47 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 47 Q C 1.948 177.947 176.000 -0.001 0.000 0.977 47 Q CA 1.658 57.511 55.803 0.084 0.000 0.850 47 Q CB -0.022 28.746 28.738 0.051 0.000 0.901 47 Q HN 0.466 nan 8.270 nan 0.000 0.429 48 E N -0.419 119.733 120.200 -0.079 0.000 2.110 48 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 48 E C 1.963 178.431 176.600 -0.221 0.000 0.988 48 E CA 1.281 57.595 56.400 -0.144 0.000 0.804 48 E CB -0.150 29.445 29.700 -0.175 0.000 0.745 48 E HN 0.432 nan 8.360 nan 0.000 0.458 49 I N 1.112 121.497 120.570 -0.309 0.000 2.252 49 I HA -0.250 3.919 4.170 -0.000 0.000 0.245 49 I C 2.529 178.495 176.117 -0.251 0.000 1.102 49 I CA 0.935 61.995 61.300 -0.400 0.000 1.385 49 I CB -0.270 37.392 38.000 -0.563 0.000 1.064 49 I HN 0.077 nan 8.210 nan 0.000 0.414 50 A N 0.335 123.074 122.820 -0.136 0.000 1.933 50 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 50 A C 1.908 179.425 177.584 -0.111 0.000 1.175 50 A CA 1.945 53.904 52.037 -0.130 0.000 0.628 50 A CB -0.512 18.592 19.000 0.173 0.000 0.814 50 A HN 0.337 nan 8.150 nan 0.000 0.444 51 D N -0.819 119.525 120.400 -0.094 0.000 2.224 51 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 51 D C 1.855 178.061 176.300 -0.158 0.000 0.965 51 D CA 1.266 55.208 54.000 -0.096 0.000 0.852 51 D CB -0.070 40.684 40.800 -0.076 0.000 0.947 51 D HN 0.585 nan 8.370 nan 0.000 0.494 52 K N -0.635 119.615 120.400 -0.251 0.000 2.211 52 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 52 K C 0.132 176.404 176.600 -0.547 0.000 1.052 52 K CA 0.629 56.656 56.287 -0.433 0.000 0.973 52 K CB 0.437 32.585 32.500 -0.587 0.000 0.766 52 K HN 0.122 nan 8.250 nan 0.000 0.466 53 H N 0.005 118.987 119.070 -0.147 0.000 2.637 53 H HA 0.114 4.670 4.556 -0.000 0.000 0.363 53 H C -0.377 174.851 175.328 -0.167 0.000 1.131 53 H CA -0.643 55.321 56.048 -0.140 0.000 1.183 53 H CB 2.167 31.831 29.762 -0.165 0.000 1.637 53 H HN 0.045 nan 8.280 nan 0.000 0.531 54 D N 1.022 121.441 120.400 0.031 0.000 2.162 54 D HA -0.091 4.548 4.640 -0.000 0.000 0.205 54 D C 0.126 176.424 176.300 -0.003 0.000 0.964 54 D CA 1.284 55.282 54.000 -0.003 0.000 0.847 54 D CB 0.637 41.456 40.800 0.031 0.000 0.988 54 D HN 0.400 nan 8.370 nan 0.000 0.480 55 Y N 0.337 120.565 120.300 -0.119 0.000 2.376 55 Y HA 0.484 5.034 4.550 -0.000 0.000 0.340 55 Y C -1.250 174.514 175.900 -0.227 0.000 0.965 55 Y CA -0.847 57.159 58.100 -0.157 0.000 1.078 55 Y CB 1.085 39.488 38.460 -0.094 0.000 1.193 55 Y HN -0.300 nan 8.280 nan 0.000 0.452 56 I N 6.573 126.713 120.570 -0.716 0.000 2.468 56 I HA 0.321 4.490 4.170 -0.000 0.000 0.285 56 I C -0.935 174.754 176.117 -0.714 0.000 1.039 56 I CA -0.835 60.073 61.300 -0.655 0.000 1.074 56 I CB 1.849 39.302 38.000 -0.911 0.000 1.228 56 I HN 0.490 nan 8.210 nan 0.000 0.436 57 K N 6.066 126.200 120.400 -0.443 0.000 2.262 57 K HA 0.539 4.858 4.320 -0.000 0.000 0.282 57 K C -1.112 175.328 176.600 -0.267 0.000 1.066 57 K CA -0.420 55.679 56.287 -0.313 0.000 0.901 57 K CB 0.981 33.437 32.500 -0.072 0.000 1.089 57 K HN 0.405 nan 8.250 nan 0.000 0.476 58 V N 6.850 126.533 119.914 -0.384 0.000 2.394 58 V HA 0.348 4.467 4.120 -0.000 0.000 0.282 58 V C 0.019 175.966 176.094 -0.245 0.000 1.031 58 V CA -0.662 61.390 62.300 -0.414 0.000 0.881 58 V CB 1.160 32.388 31.823 -0.990 0.000 0.982 58 V HN 0.682 nan 8.190 nan 0.000 0.451 59 I N 6.196 126.691 120.570 -0.125 0.000 2.382 59 I HA 0.378 4.548 4.170 -0.000 0.000 0.285 59 I C -0.515 175.600 176.117 -0.004 0.000 1.007 59 I CA -0.391 60.882 61.300 -0.046 0.000 1.142 59 I CB 1.463 39.440 38.000 -0.038 0.000 1.289 59 I HN 0.379 nan 8.210 nan 0.000 0.453 60 L N 5.960 127.234 121.223 0.084 0.000 2.278 60 L HA 0.424 4.764 4.340 -0.000 0.000 0.287 60 L C 0.253 177.263 176.870 0.233 0.000 1.072 60 L CA 0.045 55.029 54.840 0.240 0.000 0.819 60 L CB 0.912 43.204 42.059 0.388 0.000 1.176 60 L HN 0.522 nan 8.230 nan 0.000 0.435 61 T N 2.440 117.123 114.554 0.215 0.000 2.879 61 T HA 0.793 5.143 4.350 -0.000 0.000 0.290 61 T C -0.262 174.574 174.700 0.226 0.000 0.993 61 T CA -0.322 61.861 62.100 0.139 0.000 0.975 61 T CB 1.449 70.322 68.868 0.010 0.000 0.981 61 T HN 0.822 nan 8.240 nan 0.000 0.439 62 G N 1.850 110.749 108.800 0.164 0.000 2.600 62 G HA2 0.747 4.707 3.960 -0.000 0.000 0.293 62 G HA3 0.747 4.707 3.960 -0.000 0.000 0.293 62 G C -1.599 173.295 174.900 -0.010 0.000 1.408 62 G CA -0.246 44.922 45.100 0.114 0.000 0.782 62 G HN 0.955 nan 8.290 nan 0.000 0.482 63 A N -0.942 121.843 122.820 -0.059 0.000 2.337 63 A HA 0.937 5.257 4.320 -0.000 0.000 0.329 63 A C 1.044 178.485 177.584 -0.237 0.000 1.146 63 A CA 0.815 52.783 52.037 -0.115 0.000 0.800 63 A CB 0.895 19.851 19.000 -0.073 0.000 1.220 63 A HN 2.748 nan 8.150 nan 0.000 0.472 64 G N 1.382 109.982 108.800 -0.332 0.000 2.622 64 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.307 64 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.307 64 G C 1.147 175.415 174.900 -1.054 0.000 1.226 64 G CA 1.084 45.865 45.100 -0.532 0.000 0.997 64 G HN 1.341 nan 8.290 nan 0.000 0.551 65 T N 1.050 115.158 114.554 -0.744 0.000 2.803 65 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 65 T C 2.721 177.153 174.700 -0.447 0.000 1.052 65 T CA 2.278 63.953 62.100 -0.708 0.000 1.136 65 T CB -0.419 68.221 68.868 -0.380 0.000 0.864 65 T HN 0.539 nan 8.240 nan 0.000 0.467 66 S N 1.142 116.674 115.700 -0.280 0.000 2.419 66 S HA 0.005 4.474 4.470 -0.000 0.000 0.233 66 S C 2.491 176.993 174.600 -0.164 0.000 1.016 66 S CA 0.778 58.905 58.200 -0.121 0.000 0.974 66 S CB -0.370 62.829 63.200 -0.002 0.000 0.786 66 S HN 0.611 nan 8.310 nan 0.000 0.492 67 A N 0.651 123.295 122.820 -0.293 0.000 1.969 67 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 67 A C 1.655 179.203 177.584 -0.059 0.000 1.169 67 A CA 1.076 53.009 52.037 -0.173 0.000 0.635 67 A CB -0.704 18.177 19.000 -0.200 0.000 0.810 67 A HN 0.547 nan 8.150 nan 0.000 0.445 68 Y N -0.267 119.966 120.300 -0.113 0.000 2.509 68 Y HA 0.002 4.552 4.550 -0.000 0.000 0.293 68 Y C 2.334 178.248 175.900 0.025 0.000 1.133 68 Y CA -0.172 57.876 58.100 -0.087 0.000 1.283 68 Y CB -1.366 36.963 38.460 -0.219 0.000 1.001 68 Y HN 0.081 nan 8.280 nan 0.000 0.555 69 V N 0.197 120.156 119.914 0.074 0.000 2.231 69 V HA -0.306 3.813 4.120 -0.000 0.000 0.248 69 V C 2.597 178.553 176.094 -0.230 0.000 1.054 69 V CA 2.252 64.392 62.300 -0.266 0.000 1.015 69 V CB -1.321 30.009 31.823 -0.821 0.000 0.638 69 V HN 0.497 nan 8.190 nan 0.000 0.444 70 G N -0.587 108.123 108.800 -0.150 0.000 2.418 70 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 70 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 70 G C 1.230 176.162 174.900 0.053 0.000 1.158 70 G CA 0.998 46.130 45.100 0.052 0.000 0.771 70 G HN 0.518 nan 8.290 nan 0.000 0.545 71 D N 0.262 120.713 120.400 0.085 0.000 2.117 71 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 71 D C 2.695 179.024 176.300 0.049 0.000 0.987 71 D CA 1.449 55.520 54.000 0.118 0.000 0.829 71 D CB -0.523 40.397 40.800 0.200 0.000 0.961 71 D HN 0.230 nan 8.370 nan 0.000 0.460 72 T N 0.799 115.349 114.554 -0.006 0.000 2.770 72 T HA 0.003 4.353 4.350 -0.000 0.000 0.263 72 T C 2.148 176.702 174.700 -0.244 0.000 1.039 72 T CA 0.522 62.557 62.100 -0.107 0.000 1.142 72 T CB -0.152 68.638 68.868 -0.130 0.000 0.868 72 T HN 0.110 nan 8.240 nan 0.000 0.435 73 L N 0.608 121.654 121.223 -0.294 0.000 2.313 73 L HA 0.085 4.425 4.340 -0.000 0.000 0.214 73 L C 2.331 178.852 176.870 -0.583 0.000 1.119 73 L CA 0.154 54.674 54.840 -0.533 0.000 0.809 73 L CB -0.545 41.168 42.059 -0.577 0.000 0.933 73 L HN 0.190 nan 8.230 nan 0.000 0.449 74 L N 1.584 122.661 121.223 -0.243 0.000 1.997 74 L HA -0.156 4.184 4.340 -0.000 0.000 0.216 74 L C -0.437 176.355 176.870 -0.130 0.000 1.074 74 L CA 2.367 57.148 54.840 -0.097 0.000 0.763 74 L CB -1.523 40.559 42.059 0.039 0.000 0.890 74 L HN 0.120 nan 8.230 nan 0.000 0.434 75 P HA -0.219 nan 4.420 nan 0.000 0.218 75 P C 1.380 178.618 177.300 -0.103 0.000 1.149 75 P CA 1.471 64.520 63.100 -0.084 0.000 0.817 75 P CB -0.321 31.336 31.700 -0.072 0.000 0.785 76 Y N 0.045 120.152 120.300 -0.322 0.000 2.163 76 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 76 Y C 2.087 177.883 175.900 -0.175 0.000 1.136 76 Y CA 1.508 59.424 58.100 -0.306 0.000 1.147 76 Y CB -1.035 37.152 38.460 -0.456 0.000 0.987 76 Y HN -0.245 nan 8.280 nan 0.000 0.509 77 F N 0.738 120.508 119.950 -0.300 0.000 2.134 77 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 77 F C 2.288 177.904 175.800 -0.307 0.000 1.097 77 F CA 1.376 59.070 58.000 -0.510 0.000 1.264 77 F CB -1.083 37.234 39.000 -1.139 0.000 1.001 77 F HN 0.004 nan 8.300 nan 0.000 0.479 78 K N 0.052 120.437 120.400 -0.025 0.000 2.097 78 K HA -0.217 4.102 4.320 -0.000 0.000 0.206 78 K C 2.080 178.688 176.600 0.014 0.000 1.049 78 K CA 1.498 57.814 56.287 0.048 0.000 0.933 78 K CB -0.275 32.250 32.500 0.041 0.000 0.717 78 K HN 0.321 nan 8.250 nan 0.000 0.442 79 E N 0.601 120.755 120.200 -0.076 0.000 2.106 79 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 79 E C 1.701 178.222 176.600 -0.130 0.000 0.984 79 E CA 1.353 57.694 56.400 -0.098 0.000 0.806 79 E CB 0.325 29.949 29.700 -0.126 0.000 0.750 79 E HN 0.223 nan 8.360 nan 0.000 0.458 80 V N -2.018 117.760 119.914 -0.226 0.000 3.644 80 V HA 0.197 4.316 4.120 -0.000 0.000 0.267 80 V C 0.308 176.252 176.094 -0.251 0.000 1.277 80 V CA -0.169 61.958 62.300 -0.288 0.000 1.096 80 V CB -0.538 30.974 31.823 -0.518 0.000 0.828 80 V HN 0.020 nan 8.190 nan 0.000 0.446 81 Y N 0.749 121.005 120.300 -0.073 0.000 2.457 81 Y HA 0.651 5.201 4.550 -0.000 0.000 0.333 81 Y C 0.076 176.034 175.900 0.095 0.000 1.119 81 Y CA -0.900 57.229 58.100 0.048 0.000 1.143 81 Y CB 1.299 39.854 38.460 0.158 0.000 1.230 81 Y HN 0.015 nan 8.280 nan 0.000 0.469 82 D N 2.284 122.868 120.400 0.306 0.000 2.336 82 D HA 0.001 4.641 4.640 -0.000 0.000 0.249 82 D C 0.853 177.301 176.300 0.247 0.000 1.213 82 D CA -0.149 53.984 54.000 0.223 0.000 0.870 82 D CB 0.732 41.640 40.800 0.181 0.000 1.076 82 D HN 0.783 nan 8.370 nan 0.000 0.483 83 E N 3.384 123.703 120.200 0.198 0.000 2.333 83 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 83 E C 1.044 177.739 176.600 0.159 0.000 1.007 83 E CA 0.569 57.074 56.400 0.175 0.000 0.845 83 E CB -0.013 29.783 29.700 0.161 0.000 0.766 83 E HN 0.426 nan 8.360 nan 0.000 0.507 84 R N 0.223 120.823 120.500 0.167 0.000 2.280 84 R HA -0.001 4.339 4.340 -0.000 0.000 0.207 84 R C 1.784 178.175 176.300 0.152 0.000 1.043 84 R CA 1.226 57.445 56.100 0.199 0.000 1.006 84 R CB 0.036 30.420 30.300 0.140 0.000 0.885 84 R HN 0.016 nan 8.270 nan 0.000 0.467 85 K N -0.524 119.907 120.400 0.052 0.000 2.363 85 K HA 0.076 4.395 4.320 -0.000 0.000 0.215 85 K C -0.760 175.624 176.600 -0.359 0.000 1.179 85 K CA 0.509 56.735 56.287 -0.101 0.000 0.856 85 K CB 0.359 32.879 32.500 0.032 0.000 1.371 85 K HN -0.033 nan 8.250 nan 0.000 0.455 86 W N 2.702 123.935 121.300 -0.112 0.000 2.296 86 W HA 0.454 5.114 4.660 -0.000 0.000 0.316 86 W C -0.418 175.932 176.519 -0.281 0.000 1.022 86 W CA -0.745 56.428 57.345 -0.286 0.000 1.324 86 W CB 0.886 30.231 29.460 -0.192 0.000 1.227 86 W HN 0.055 nan 8.180 nan 0.000 0.409 87 N N 4.127 122.635 118.700 -0.319 0.000 2.500 87 N HA 0.205 4.945 4.740 -0.000 0.000 0.236 87 N C -1.341 174.050 175.510 -0.199 0.000 1.022 87 N CA -0.352 52.580 53.050 -0.198 0.000 0.935 87 N CB 0.331 38.616 38.487 -0.337 0.000 1.147 87 N HN 0.167 nan 8.380 nan 0.000 0.512 88 F N 2.125 122.023 119.950 -0.087 0.000 2.396 88 F HA 0.382 4.909 4.527 -0.000 0.000 0.343 88 F C 0.792 176.582 175.800 -0.018 0.000 1.104 88 F CA -0.236 57.705 58.000 -0.098 0.000 1.161 88 F CB 0.932 39.869 39.000 -0.104 0.000 1.146 88 F HN 0.273 nan 8.300 nan 0.000 0.522 89 N N 1.568 120.350 118.700 0.137 0.000 2.277 89 N HA 0.636 5.376 4.740 -0.000 0.000 0.286 89 N C -1.609 173.969 175.510 0.114 0.000 1.140 89 N CA -0.774 52.342 53.050 0.110 0.000 0.799 89 N CB 2.287 40.812 38.487 0.063 0.000 1.596 89 N HN 0.522 nan 8.380 nan 0.000 0.473 90 A N 2.054 124.936 122.820 0.103 0.000 2.285 90 A HA 0.686 5.006 4.320 -0.000 0.000 0.310 90 A C -0.587 177.017 177.584 0.033 0.000 1.266 90 A CA -0.497 51.599 52.037 0.100 0.000 0.832 90 A CB -0.046 19.028 19.000 0.125 0.000 1.163 90 A HN 0.604 nan 8.150 nan 0.000 0.499 91 I N 2.517 123.068 120.570 -0.032 0.000 2.468 91 I HA 0.474 4.644 4.170 -0.000 0.000 0.285 91 I C 0.651 176.692 176.117 -0.128 0.000 1.039 91 I CA -0.562 60.629 61.300 -0.181 0.000 1.074 91 I CB 1.910 39.640 38.000 -0.450 0.000 1.228 91 I HN 0.679 nan 8.210 nan 0.000 0.436 92 A N 3.576 126.346 122.820 -0.083 0.000 2.425 92 A HA 0.294 4.614 4.320 -0.000 0.000 0.242 92 A C 1.496 179.047 177.584 -0.056 0.000 1.077 92 A CA 0.282 52.298 52.037 -0.036 0.000 0.781 92 A CB 0.201 19.197 19.000 -0.007 0.000 1.020 92 A HN 0.896 nan 8.150 nan 0.000 0.494 93 T N -1.226 113.312 114.554 -0.026 0.000 2.881 93 T HA -0.184 4.165 4.350 -0.000 0.000 0.270 93 T C 1.480 176.173 174.700 -0.011 0.000 1.068 93 T CA 2.003 64.090 62.100 -0.023 0.000 1.131 93 T CB -1.046 67.815 68.868 -0.011 0.000 0.871 93 T HN 0.988 nan 8.240 nan 0.000 0.479 94 T N -0.778 113.773 114.554 -0.005 0.000 3.035 94 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 94 T C 1.413 176.138 174.700 0.041 0.000 1.109 94 T CA 0.815 62.926 62.100 0.018 0.000 1.119 94 T CB -0.227 68.653 68.868 0.019 0.000 0.900 94 T HN 0.264 nan 8.240 nan 0.000 0.503 95 D N 1.197 121.614 120.400 0.028 0.000 2.201 95 D HA 0.208 4.847 4.640 -0.000 0.000 0.209 95 D C 2.127 178.501 176.300 0.124 0.000 0.961 95 D CA 0.480 54.527 54.000 0.078 0.000 0.861 95 D CB -0.119 40.689 40.800 0.014 0.000 0.997 95 D HN 0.386 nan 8.370 nan 0.000 0.486 96 I N 0.756 121.336 120.570 0.016 0.000 2.226 96 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 96 I C 2.536 178.684 176.117 0.051 0.000 1.100 96 I CA 0.669 62.010 61.300 0.068 0.000 1.374 96 I CB -0.116 37.874 38.000 -0.016 0.000 1.057 96 I HN -0.110 nan 8.210 nan 0.000 0.413 97 V N 0.742 120.672 119.914 0.027 0.000 2.515 97 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 97 V C 2.454 178.566 176.094 0.030 0.000 1.058 97 V CA 2.072 64.382 62.300 0.016 0.000 1.064 97 V CB -0.161 31.676 31.823 0.023 0.000 0.675 97 V HN 0.453 nan 8.190 nan 0.000 0.461 98 A N -0.486 122.369 122.820 0.059 0.000 1.975 98 A HA 0.072 4.392 4.320 -0.000 0.000 0.215 98 A C 1.325 178.941 177.584 0.052 0.000 1.170 98 A CA 1.252 53.330 52.037 0.069 0.000 0.656 98 A CB -0.266 18.784 19.000 0.084 0.000 0.821 98 A HN 0.654 nan 8.150 nan 0.000 0.449 99 N N -0.828 117.909 118.700 0.062 0.000 2.672 99 N HA 0.201 4.941 4.740 -0.000 0.000 0.295 99 N C -2.392 173.108 175.510 -0.016 0.000 1.924 99 N CA -1.071 51.990 53.050 0.019 0.000 0.851 99 N CB 1.654 40.158 38.487 0.029 0.000 1.281 99 N HN 0.109 nan 8.380 nan 0.000 0.494 100 P HA -0.192 nan 4.420 nan 0.000 0.218 100 P C 1.107 178.336 177.300 -0.118 0.000 1.148 100 P CA 1.035 64.048 63.100 -0.146 0.000 0.822 100 P CB 0.346 31.777 31.700 -0.449 0.000 0.784 101 A N -0.591 122.142 122.820 -0.146 0.000 2.067 101 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 101 A C 2.205 179.713 177.584 -0.127 0.000 1.158 101 A CA 1.745 53.743 52.037 -0.065 0.000 0.661 101 A CB -1.682 17.335 19.000 0.029 0.000 0.801 101 A HN 0.176 nan 8.150 nan 0.000 0.452 102 T N -1.330 113.056 114.554 -0.280 0.000 2.821 102 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 102 T C 1.333 175.729 174.700 -0.506 0.000 1.046 102 T CA 1.838 63.627 62.100 -0.518 0.000 1.139 102 T CB -0.312 67.987 68.868 -0.948 0.000 0.871 102 T HN 0.669 nan 8.240 nan 0.000 0.454 103 Y N -0.298 119.999 120.300 -0.006 0.000 2.581 103 Y HA 0.464 5.013 4.550 -0.000 0.000 0.271 103 Y C 0.638 176.534 175.900 -0.005 0.000 1.100 103 Y CA -0.603 57.497 58.100 0.000 0.000 1.281 103 Y CB 0.297 38.757 38.460 -0.001 0.000 1.237 103 Y HN 0.024 nan 8.280 nan 0.000 0.514 104 L N 2.647 123.939 121.223 0.116 0.000 2.262 104 L HA 0.419 4.758 4.340 -0.000 0.000 0.288 104 L C -0.594 176.295 176.870 0.032 0.000 1.035 104 L CA -0.518 54.359 54.840 0.060 0.000 0.820 104 L CB 0.742 42.820 42.059 0.031 0.000 1.204 104 L HN -0.180 nan 8.230 nan 0.000 0.424 105 K N 3.169 123.586 120.400 0.030 0.000 2.345 105 K HA 0.244 4.563 4.320 -0.000 0.000 0.255 105 K C 0.376 176.982 176.600 0.010 0.000 0.934 105 K CA -0.652 55.645 56.287 0.018 0.000 0.801 105 K CB 2.801 35.310 32.500 0.016 0.000 1.137 105 K HN 0.371 nan 8.250 nan 0.000 0.424 106 K N 1.448 121.853 120.400 0.009 0.000 2.044 106 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 106 K C 0.137 176.733 176.600 -0.007 0.000 1.049 106 K CA 1.900 58.189 56.287 0.003 0.000 0.927 106 K CB 0.255 32.759 32.500 0.006 0.000 0.713 106 K HN 0.433 nan 8.250 nan 0.000 0.443 107 D N 0.090 120.485 120.400 -0.007 0.000 2.339 107 D HA 0.043 4.683 4.640 -0.000 0.000 0.217 107 D C -0.436 175.858 176.300 -0.010 0.000 1.050 107 D CA 0.149 54.144 54.000 -0.009 0.000 0.856 107 D CB 0.614 41.406 40.800 -0.013 0.000 0.922 107 D HN -0.069 nan 8.370 nan 0.000 0.518 108 V N 1.591 121.503 119.914 -0.004 0.000 2.383 108 V HA 0.445 4.565 4.120 -0.000 0.000 0.275 108 V C 0.495 176.573 176.094 -0.026 0.000 1.036 108 V CA -1.203 61.112 62.300 0.025 0.000 0.889 108 V CB 1.173 33.039 31.823 0.072 0.000 0.985 108 V HN 0.089 nan 8.190 nan 0.000 0.459 109 A N 4.507 127.271 122.820 -0.093 0.000 2.520 109 A HA 0.535 4.855 4.320 -0.000 0.000 0.245 109 A C 0.454 177.943 177.584 -0.159 0.000 1.072 109 A CA 0.258 52.135 52.037 -0.268 0.000 0.761 109 A CB -0.077 18.500 19.000 -0.705 0.000 1.004 109 A HN 0.799 nan 8.150 nan 0.000 0.499 110 T N 2.118 116.621 114.554 -0.086 0.000 2.881 110 T HA 0.475 4.825 4.350 -0.000 0.000 0.290 110 T C -0.763 173.965 174.700 0.046 0.000 1.000 110 T CA -0.377 61.698 62.100 -0.042 0.000 0.978 110 T CB 1.503 70.355 68.868 -0.028 0.000 0.997 110 T HN 0.429 nan 8.240 nan 0.000 0.443 111 V N 4.146 124.075 119.914 0.026 0.000 2.334 111 V HA 0.418 4.537 4.120 -0.000 0.000 0.281 111 V C -0.452 175.668 176.094 0.044 0.000 1.016 111 V CA -0.754 61.613 62.300 0.111 0.000 0.832 111 V CB 1.151 33.060 31.823 0.143 0.000 0.999 111 V HN 0.684 nan 8.190 nan 0.000 0.439 112 L N 7.240 128.495 121.223 0.054 0.000 2.255 112 L HA 0.522 4.861 4.340 -0.000 0.000 0.289 112 L C -0.217 176.639 176.870 -0.022 0.000 1.046 112 L CA 0.286 55.125 54.840 -0.001 0.000 0.816 112 L CB 1.386 43.440 42.059 -0.008 0.000 1.197 112 L HN 0.438 nan 8.230 nan 0.000 0.427 113 V N 4.660 124.529 119.914 -0.074 0.000 2.294 113 V HA 0.396 4.515 4.120 -0.000 0.000 0.272 113 V C 0.257 176.080 176.094 -0.451 0.000 1.027 113 V CA -0.339 61.843 62.300 -0.196 0.000 0.823 113 V CB 0.796 32.554 31.823 -0.107 0.000 1.030 113 V HN 0.834 nan 8.190 nan 0.000 0.457 114 S N 5.252 120.704 115.700 -0.412 0.000 2.475 114 S HA 0.715 5.185 4.470 -0.000 0.000 0.281 114 S C -0.607 173.696 174.600 -0.495 0.000 1.198 114 S CA -0.239 57.756 58.200 -0.342 0.000 1.063 114 S CB 0.506 63.615 63.200 -0.152 0.000 0.972 114 S HN 0.434 nan 8.310 nan 0.000 0.486 115 F N 1.705 121.664 119.950 0.016 0.000 2.469 115 F HA 0.757 5.284 4.527 -0.000 0.000 0.332 115 F C 0.363 176.161 175.800 -0.004 0.000 1.103 115 F CA -0.736 57.273 58.000 0.014 0.000 0.979 115 F CB 1.630 40.643 39.000 0.022 0.000 1.137 115 F HN 0.623 nan 8.300 nan 0.000 0.463 116 A N 3.094 126.026 122.820 0.186 0.000 2.547 116 A HA 0.452 4.771 4.320 -0.000 0.000 0.298 116 A C 0.390 178.018 177.584 0.074 0.000 1.062 116 A CA -0.786 51.307 52.037 0.094 0.000 0.748 116 A CB 1.548 20.575 19.000 0.045 0.000 1.288 116 A HN 0.747 nan 8.150 nan 0.000 0.396 117 R N 1.440 121.970 120.500 0.050 0.000 2.055 117 R HA -0.107 4.233 4.340 -0.000 0.000 0.228 117 R C 1.896 178.207 176.300 0.018 0.000 1.143 117 R CA 2.677 58.800 56.100 0.038 0.000 0.945 117 R CB -0.329 29.985 30.300 0.022 0.000 0.841 117 R HN 0.995 nan 8.270 nan 0.000 0.429 118 S N -1.565 114.135 115.700 -0.000 0.000 2.458 118 S HA 0.119 4.589 4.470 -0.000 0.000 0.223 118 S C 1.458 176.057 174.600 -0.002 0.000 1.019 118 S CA 0.829 59.025 58.200 -0.007 0.000 0.937 118 S CB 0.278 63.463 63.200 -0.025 0.000 0.788 118 S HN 0.627 nan 8.310 nan 0.000 0.511 119 G N 1.696 110.497 108.800 0.001 0.000 2.184 119 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.264 119 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.264 119 G C 0.473 175.371 174.900 -0.004 0.000 0.975 119 G CA 0.380 45.482 45.100 0.002 0.000 0.642 119 G HN 0.546 nan 8.290 nan 0.000 0.536 120 N N 0.324 119.017 118.700 -0.011 0.000 2.200 120 N HA 0.222 4.961 4.740 -0.000 0.000 0.224 120 N C 0.287 175.785 175.510 -0.020 0.000 1.179 120 N CA 0.288 53.329 53.050 -0.014 0.000 0.877 120 N CB 0.738 39.216 38.487 -0.015 0.000 1.072 120 N HN 0.286 nan 8.380 nan 0.000 0.519 121 S N 1.993 117.679 115.700 -0.023 0.000 2.488 121 S HA 0.130 4.600 4.470 -0.000 0.000 0.278 121 S C -1.350 173.238 174.600 -0.019 0.000 1.259 121 S CA -0.748 57.437 58.200 -0.026 0.000 1.061 121 S CB 1.503 64.685 63.200 -0.030 0.000 0.910 121 S HN 0.115 nan 8.310 nan 0.000 0.491 122 P HA -0.131 nan 4.420 nan 0.000 0.217 122 P C 0.769 178.060 177.300 -0.015 0.000 1.148 122 P CA 0.996 64.085 63.100 -0.018 0.000 0.828 122 P CB 0.152 31.837 31.700 -0.024 0.000 0.783 123 E N -1.139 119.054 120.200 -0.013 0.000 2.268 123 E HA -0.085 4.264 4.350 -0.000 0.000 0.195 123 E C 2.009 178.603 176.600 -0.010 0.000 0.995 123 E CA 0.948 57.343 56.400 -0.008 0.000 0.836 123 E CB -0.650 29.047 29.700 -0.007 0.000 0.763 123 E HN 0.193 nan 8.360 nan 0.000 0.491 124 S N 0.390 116.084 115.700 -0.011 0.000 2.345 124 S HA -0.051 4.418 4.470 -0.000 0.000 0.220 124 S C 1.843 176.436 174.600 -0.012 0.000 1.031 124 S CA 0.776 58.969 58.200 -0.011 0.000 0.996 124 S CB -0.160 63.035 63.200 -0.008 0.000 0.882 124 S HN 0.197 nan 8.310 nan 0.000 0.445 125 L N 1.119 122.336 121.223 -0.010 0.000 2.093 125 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 125 L C 2.790 179.657 176.870 -0.005 0.000 1.085 125 L CA 1.115 55.950 54.840 -0.007 0.000 0.755 125 L CB -0.819 41.237 42.059 -0.005 0.000 0.904 125 L HN 0.313 nan 8.230 nan 0.000 0.435 126 A N -0.208 122.609 122.820 -0.005 0.000 1.933 126 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 126 A C 2.373 179.954 177.584 -0.005 0.000 1.175 126 A CA 2.287 54.323 52.037 -0.001 0.000 0.628 126 A CB -0.812 18.188 19.000 -0.000 0.000 0.814 126 A HN 0.350 nan 8.150 nan 0.000 0.444 127 T N -0.391 114.156 114.554 -0.010 0.000 2.777 127 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 127 T C 1.900 176.590 174.700 -0.016 0.000 1.040 127 T CA 1.535 63.626 62.100 -0.016 0.000 1.141 127 T CB -0.373 68.484 68.868 -0.019 0.000 0.868 127 T HN 0.164 nan 8.240 nan 0.000 0.444 128 V N 1.995 121.900 119.914 -0.015 0.000 2.287 128 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 128 V C 2.339 178.428 176.094 -0.008 0.000 1.053 128 V CA 1.825 64.117 62.300 -0.014 0.000 1.027 128 V CB -0.559 31.255 31.823 -0.015 0.000 0.646 128 V HN 0.411 nan 8.190 nan 0.000 0.447 129 D N -0.084 120.315 120.400 -0.002 0.000 2.117 129 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 129 D C 2.147 178.455 176.300 0.013 0.000 0.982 129 D CA 1.072 55.077 54.000 0.008 0.000 0.828 129 D CB -0.266 40.542 40.800 0.014 0.000 0.967 129 D HN 0.326 nan 8.370 nan 0.000 0.464 130 L N 0.627 121.853 121.223 0.006 0.000 2.046 130 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 130 L C 2.498 179.367 176.870 -0.002 0.000 1.077 130 L CA 1.234 56.073 54.840 -0.003 0.000 0.747 130 L CB -0.396 41.632 42.059 -0.052 0.000 0.896 130 L HN -0.018 nan 8.230 nan 0.000 0.432 131 A N -0.001 122.813 122.820 -0.009 0.000 1.902 131 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 131 A C 2.316 179.893 177.584 -0.013 0.000 1.181 131 A CA 1.813 53.844 52.037 -0.010 0.000 0.623 131 A CB -0.380 18.610 19.000 -0.015 0.000 0.818 131 A HN 0.314 nan 8.150 nan 0.000 0.443 132 K N -0.107 120.286 120.400 -0.012 0.000 2.147 132 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 132 K C 2.121 178.719 176.600 -0.003 0.000 1.049 132 K CA 1.474 57.752 56.287 -0.016 0.000 0.936 132 K CB -0.104 32.389 32.500 -0.012 0.000 0.722 132 K HN 0.439 nan 8.250 nan 0.000 0.446 133 S N 0.626 116.337 115.700 0.018 0.000 2.470 133 S HA 0.079 4.549 4.470 -0.000 0.000 0.225 133 S C 1.622 176.249 174.600 0.045 0.000 1.006 133 S CA 0.617 58.839 58.200 0.037 0.000 0.934 133 S CB 0.154 63.395 63.200 0.069 0.000 0.778 133 S HN 0.181 nan 8.310 nan 0.000 0.517 134 L N 0.468 121.714 121.223 0.038 0.000 2.575 134 L HA 0.276 4.616 4.340 -0.000 0.000 0.228 134 L C -0.263 176.617 176.870 0.017 0.000 1.075 134 L CA 0.162 55.028 54.840 0.044 0.000 0.867 134 L CB 0.444 42.535 42.059 0.053 0.000 1.097 134 L HN 0.049 nan 8.230 nan 0.000 0.485 135 V N 0.301 120.212 119.914 -0.004 0.000 2.370 135 V HA 0.066 4.186 4.120 -0.000 0.000 0.279 135 V C 0.583 176.652 176.094 -0.043 0.000 1.029 135 V CA -0.297 61.989 62.300 -0.023 0.000 0.870 135 V CB 1.672 33.474 31.823 -0.035 0.000 0.984 135 V HN 0.097 nan 8.190 nan 0.000 0.451 136 D N 3.229 123.606 120.400 -0.039 0.000 2.117 136 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 136 D C 0.600 176.855 176.300 -0.074 0.000 0.982 136 D CA 1.293 55.269 54.000 -0.040 0.000 0.828 136 D CB 0.474 41.262 40.800 -0.020 0.000 0.967 136 D HN 0.560 nan 8.370 nan 0.000 0.464 137 E N 0.150 120.288 120.200 -0.103 0.000 2.149 137 E HA 0.295 4.645 4.350 -0.000 0.000 0.255 137 E C -1.127 175.295 176.600 -0.296 0.000 0.888 137 E CA -0.672 55.618 56.400 -0.184 0.000 0.742 137 E CB 1.665 31.314 29.700 -0.085 0.000 1.164 137 E HN 0.164 nan 8.360 nan 0.000 0.422 138 L N 3.622 124.577 121.223 -0.446 0.000 2.362 138 L HA 0.505 4.844 4.340 -0.000 0.000 0.275 138 L C -1.713 174.775 176.870 -0.637 0.000 0.998 138 L CA -0.625 54.005 54.840 -0.351 0.000 0.820 138 L CB 0.987 42.937 42.059 -0.182 0.000 1.270 138 L HN 0.241 nan 8.230 nan 0.000 0.415 139 Y N 2.157 122.457 120.300 -0.000 0.000 2.602 139 Y HA 0.736 5.285 4.550 -0.000 0.000 0.342 139 Y C -0.420 175.547 175.900 0.112 0.000 1.029 139 Y CA -0.789 57.356 58.100 0.075 0.000 1.080 139 Y CB 1.974 40.462 38.460 0.047 0.000 1.284 139 Y HN 0.485 nan 8.280 nan 0.000 0.485 140 Q N 0.787 120.790 119.800 0.339 0.000 2.389 140 Q HA 0.731 5.070 4.340 -0.000 0.000 0.277 140 Q C -1.778 174.314 176.000 0.152 0.000 1.082 140 Q CA -1.128 54.784 55.803 0.181 0.000 0.810 140 Q CB 3.467 32.246 28.738 0.068 0.000 1.374 140 Q HN 0.431 nan 8.270 nan 0.000 0.422 141 V N 1.557 121.499 119.914 0.047 0.000 2.443 141 V HA 0.397 4.517 4.120 -0.000 0.000 0.293 141 V C -0.690 175.328 176.094 -0.126 0.000 1.021 141 V CA -0.513 61.749 62.300 -0.064 0.000 0.848 141 V CB 1.965 33.789 31.823 0.001 0.000 0.998 141 V HN 0.783 nan 8.190 nan 0.000 0.424 142 T N 6.697 121.167 114.554 -0.140 0.000 2.788 142 T HA 0.613 4.963 4.350 -0.000 0.000 0.296 142 T C -0.239 174.391 174.700 -0.117 0.000 1.009 142 T CA -0.019 61.997 62.100 -0.141 0.000 0.949 142 T CB 0.457 69.255 68.868 -0.118 0.000 0.946 142 T HN 0.401 nan 8.240 nan 0.000 0.453 143 I N 3.262 123.754 120.570 -0.131 0.000 2.405 143 I HA 0.446 4.615 4.170 -0.000 0.000 0.280 143 I C 0.257 176.412 176.117 0.064 0.000 1.027 143 I CA -0.296 61.000 61.300 -0.007 0.000 1.161 143 I CB 1.427 39.470 38.000 0.073 0.000 1.300 143 I HN 0.489 nan 8.210 nan 0.000 0.463 144 T N 3.739 118.316 114.554 0.038 0.000 2.894 144 T HA 0.293 4.643 4.350 -0.000 0.000 0.309 144 T C 0.262 174.975 174.700 0.022 0.000 1.208 144 T CA -0.377 61.748 62.100 0.042 0.000 1.016 144 T CB 1.362 70.237 68.868 0.012 0.000 1.192 144 T HN 0.587 nan 8.240 nan 0.000 0.491 145 C N 2.336 121.655 119.300 0.031 0.000 2.865 145 C HA 0.670 5.130 4.460 -0.000 0.000 0.280 145 C C 1.291 176.284 174.990 0.005 0.000 1.255 145 C CA -0.020 59.008 59.018 0.018 0.000 1.705 145 C CB -0.844 26.920 27.740 0.040 0.000 2.080 145 C HN 0.881 nan 8.230 nan 0.000 0.591 146 A N 0.695 123.521 122.820 0.009 0.000 2.273 146 A HA 0.661 4.980 4.320 -0.000 0.000 0.320 146 A C 1.176 178.768 177.584 0.013 0.000 1.358 146 A CA 0.368 52.410 52.037 0.008 0.000 0.910 146 A CB 0.342 19.347 19.000 0.009 0.000 1.159 146 A HN 0.412 nan 8.150 nan 0.000 0.526 147 A N 2.270 125.097 122.820 0.012 0.000 2.070 147 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 147 A C 1.204 178.813 177.584 0.043 0.000 1.159 147 A CA 1.859 53.916 52.037 0.033 0.000 0.656 147 A CB -0.243 18.772 19.000 0.024 0.000 0.800 147 A HN 0.781 nan 8.150 nan 0.000 0.453 148 D N -1.205 119.209 120.400 0.023 0.000 2.402 148 D HA 0.274 4.914 4.640 -0.000 0.000 0.216 148 D C 0.745 177.055 176.300 0.016 0.000 1.128 148 D CA 0.317 54.328 54.000 0.018 0.000 0.833 148 D CB -0.678 40.126 40.800 0.007 0.000 0.971 148 D HN 0.230 nan 8.370 nan 0.000 0.503 149 G N 0.464 109.275 108.800 0.018 0.000 2.503 149 G HA2 0.144 4.103 3.960 -0.000 0.000 0.257 149 G HA3 0.144 4.103 3.960 -0.000 0.000 0.257 149 G C 0.754 175.665 174.900 0.018 0.000 1.214 149 G CA -0.695 44.412 45.100 0.013 0.000 0.839 149 G HN -0.035 nan 8.290 nan 0.000 0.559 150 K N 0.446 120.853 120.400 0.011 0.000 2.063 150 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 150 K C 2.401 179.011 176.600 0.017 0.000 1.048 150 K CA 0.949 57.244 56.287 0.013 0.000 0.928 150 K CB -0.243 32.260 32.500 0.005 0.000 0.713 150 K HN 0.353 nan 8.250 nan 0.000 0.442 151 L N 1.325 122.553 121.223 0.008 0.000 1.989 151 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 151 L C 2.304 179.174 176.870 0.001 0.000 1.071 151 L CA 2.104 56.944 54.840 -0.000 0.000 0.749 151 L CB -0.753 41.301 42.059 -0.008 0.000 0.890 151 L HN 0.154 nan 8.230 nan 0.000 0.431 152 A N -0.677 122.150 122.820 0.012 0.000 1.902 152 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 152 A C 2.281 179.931 177.584 0.109 0.000 1.181 152 A CA 1.971 54.021 52.037 0.022 0.000 0.623 152 A CB -0.997 18.032 19.000 0.047 0.000 0.818 152 A HN 0.523 nan 8.150 nan 0.000 0.443 153 L N -0.435 120.861 121.223 0.120 0.000 2.127 153 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 153 L C 2.493 179.473 176.870 0.183 0.000 1.089 153 L CA 1.649 56.582 54.840 0.155 0.000 0.757 153 L CB -0.411 41.687 42.059 0.065 0.000 0.899 153 L HN 0.719 nan 8.230 nan 0.000 0.434 154 Q N -0.628 119.234 119.800 0.104 0.000 2.320 154 Q HA 0.158 4.498 4.340 -0.000 0.000 0.201 154 Q C 0.960 176.991 176.000 0.052 0.000 0.910 154 Q CA 0.751 56.599 55.803 0.074 0.000 0.946 154 Q CB 0.160 28.919 28.738 0.035 0.000 1.062 154 Q HN 0.217 nan 8.270 nan 0.000 0.503 155 A N 0.006 122.839 122.820 0.021 0.000 2.500 155 A HA 0.213 4.533 4.320 -0.000 0.000 0.267 155 A C -0.409 177.037 177.584 -0.230 0.000 1.290 155 A CA -0.523 51.447 52.037 -0.111 0.000 0.928 155 A CB -0.240 18.656 19.000 -0.175 0.000 1.066 155 A HN 0.406 nan 8.150 nan 0.000 0.516 156 H N -1.415 117.656 119.070 0.003 0.000 2.525 156 H HA 0.424 4.980 4.556 -0.000 0.000 0.340 156 H C 1.229 176.564 175.328 0.012 0.000 1.168 156 H CA 0.272 56.324 56.048 0.007 0.000 1.247 156 H CB 1.413 31.179 29.762 0.006 0.000 1.568 156 H HN 0.434 nan 8.280 nan 0.000 0.536 157 G N 1.889 110.767 108.800 0.131 0.000 2.179 157 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 157 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 157 G C -0.173 174.765 174.900 0.062 0.000 1.010 157 G CA 0.592 45.744 45.100 0.086 0.000 0.736 157 G HN 0.686 nan 8.290 nan 0.000 0.513 158 D N -0.296 120.138 120.400 0.056 0.000 2.481 158 D HA 0.482 5.122 4.640 -0.000 0.000 0.246 158 D C 0.788 177.141 176.300 0.088 0.000 1.109 158 D CA -0.814 53.221 54.000 0.059 0.000 0.845 158 D CB 0.914 41.742 40.800 0.046 0.000 1.160 158 D HN -0.073 nan 8.370 nan 0.000 0.534 159 D N 2.337 122.799 120.400 0.104 0.000 2.350 159 D HA -0.037 4.602 4.640 -0.000 0.000 0.216 159 D C 1.191 177.652 176.300 0.268 0.000 0.968 159 D CA 0.601 54.693 54.000 0.154 0.000 0.894 159 D CB 0.336 41.208 40.800 0.119 0.000 0.909 159 D HN 0.421 nan 8.370 nan 0.000 0.520 160 R N -0.028 120.618 120.500 0.244 0.000 2.362 160 R HA 0.108 4.447 4.340 -0.000 0.000 0.227 160 R C 0.191 176.750 176.300 0.431 0.000 0.905 160 R CA -0.178 56.144 56.100 0.369 0.000 1.067 160 R CB 0.309 30.695 30.300 0.143 0.000 1.078 160 R HN -0.092 nan 8.270 nan 0.000 0.516 161 N N 1.307 120.155 118.700 0.246 0.000 2.524 161 N HA 0.090 4.830 4.740 -0.000 0.000 0.261 161 N C -1.580 173.872 175.510 -0.097 0.000 0.998 161 N CA -0.535 52.566 53.050 0.085 0.000 0.915 161 N CB 1.232 39.730 38.487 0.019 0.000 1.187 161 N HN -0.040 nan 8.380 nan 0.000 0.507 162 L N 4.537 125.545 121.223 -0.357 0.000 2.295 162 L HA 0.438 4.778 4.340 -0.000 0.000 0.288 162 L C -0.934 175.762 176.870 -0.291 0.000 1.079 162 L CA -0.565 53.954 54.840 -0.534 0.000 0.830 162 L CB 0.239 41.649 42.059 -1.080 0.000 1.200 162 L HN 0.468 nan 8.230 nan 0.000 0.438 163 L N 6.470 127.570 121.223 -0.205 0.000 2.265 163 L HA 0.446 4.785 4.340 -0.000 0.000 0.288 163 L C -0.955 175.882 176.870 -0.055 0.000 1.058 163 L CA 0.205 54.954 54.840 -0.153 0.000 0.809 163 L CB 0.705 42.627 42.059 -0.228 0.000 1.179 163 L HN 0.560 nan 8.230 nan 0.000 0.429 164 L N 7.101 128.312 121.223 -0.019 0.000 2.445 164 L HA 0.370 4.710 4.340 -0.000 0.000 0.252 164 L C -0.524 176.358 176.870 0.019 0.000 1.105 164 L CA -0.379 54.525 54.840 0.106 0.000 0.943 164 L CB 0.803 42.916 42.059 0.090 0.000 1.277 164 L HN 0.563 nan 8.230 nan 0.000 0.465 165 L N 2.535 123.711 121.223 -0.078 0.000 2.416 165 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 165 L C 0.529 177.231 176.870 -0.279 0.000 1.161 165 L CA -0.219 54.520 54.840 -0.168 0.000 0.845 165 L CB 0.633 42.584 42.059 -0.180 0.000 1.119 165 L HN 0.497 nan 8.230 nan 0.000 0.464 166 Q N 3.226 122.942 119.800 -0.140 0.000 2.237 166 Q HA 0.373 4.713 4.340 -0.000 0.000 0.219 166 Q C -2.113 173.803 176.000 -0.140 0.000 0.999 166 Q CA -1.979 53.757 55.803 -0.112 0.000 0.959 166 Q CB -0.000 28.739 28.738 0.003 0.000 1.173 166 Q HN 0.329 nan 8.270 nan 0.000 0.527 167 P HA -0.003 nan 4.420 nan 0.000 0.266 167 P C -0.117 177.162 177.300 -0.034 0.000 1.195 167 P CA 0.346 63.408 63.100 -0.064 0.000 0.768 167 P CB 0.496 32.196 31.700 0.001 0.000 0.838 168 A N 3.413 126.211 122.820 -0.036 0.000 1.940 168 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 168 A C 1.812 179.396 177.584 -0.000 0.000 1.176 168 A CA 2.323 54.349 52.037 -0.019 0.000 0.631 168 A CB -1.720 17.270 19.000 -0.017 0.000 0.814 168 A HN 0.527 nan 8.150 nan 0.000 0.446 169 V N -1.272 118.646 119.914 0.006 0.000 3.141 169 V HA -0.072 4.047 4.120 -0.000 0.000 0.265 169 V C 2.018 178.128 176.094 0.027 0.000 1.126 169 V CA 1.916 64.225 62.300 0.015 0.000 1.141 169 V CB -1.117 30.714 31.823 0.014 0.000 0.743 169 V HN 0.690 nan 8.190 nan 0.000 0.492 170 S N 0.388 116.109 115.700 0.034 0.000 2.603 170 S HA 0.049 4.519 4.470 -0.000 0.000 0.220 170 S C 1.162 175.794 174.600 0.054 0.000 0.967 170 S CA 0.476 58.711 58.200 0.058 0.000 0.920 170 S CB -0.990 62.260 63.200 0.082 0.000 0.773 170 S HN 0.597 nan 8.310 nan 0.000 0.529 171 N N 3.687 122.407 118.700 0.034 0.000 2.971 171 N HA 0.056 4.796 4.740 -0.000 0.000 0.294 171 N C -1.212 174.315 175.510 0.028 0.000 1.210 171 N CA -0.138 52.929 53.050 0.028 0.000 1.157 171 N CB -0.776 37.720 38.487 0.015 0.000 1.450 171 N HN 0.242 nan 8.380 nan 0.000 0.527 172 D N 1.440 121.863 120.400 0.039 0.000 2.520 172 D HA -0.046 4.594 4.640 -0.000 0.000 0.243 172 D C 0.922 177.239 176.300 0.029 0.000 1.160 172 D CA 0.166 54.191 54.000 0.041 0.000 0.877 172 D CB 0.941 41.774 40.800 0.056 0.000 1.150 172 D HN 0.509 nan 8.370 nan 0.000 0.494 173 A N 3.415 126.253 122.820 0.030 0.000 2.066 173 A HA 0.132 4.451 4.320 -0.000 0.000 0.218 173 A C 1.420 179.031 177.584 0.046 0.000 1.157 173 A CA 0.706 52.761 52.037 0.029 0.000 0.670 173 A CB -0.271 18.744 19.000 0.025 0.000 0.804 173 A HN 0.563 nan 8.150 nan 0.000 0.453 174 G N -1.889 106.946 108.800 0.059 0.000 2.559 174 G HA2 0.202 4.162 3.960 -0.000 0.000 0.235 174 G HA3 0.202 4.162 3.960 -0.000 0.000 0.235 174 G C 0.525 175.502 174.900 0.127 0.000 1.266 174 G CA -0.014 45.142 45.100 0.094 0.000 0.847 174 G HN 0.295 nan 8.290 nan 0.000 0.583 175 F N 2.403 122.355 119.950 0.003 0.000 2.065 175 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 175 F C 2.029 177.829 175.800 -0.000 0.000 1.112 175 F CA 1.714 59.714 58.000 0.000 0.000 1.212 175 F CB -0.156 38.843 39.000 -0.003 0.000 0.975 175 F HN 0.557 nan 8.300 nan 0.000 0.476 179 S N 2.409 118.228 115.700 0.198 0.000 2.419 179 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 179 S C 2.222 176.964 174.600 0.237 0.000 1.016 179 S CA 1.896 60.229 58.200 0.221 0.000 0.974 179 S CB -1.053 62.215 63.200 0.114 0.000 0.786 179 S HN 1.041 nan 8.310 nan 0.000 0.492 180 S N 1.483 117.297 115.700 0.190 0.000 2.355 180 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 180 S C 1.564 176.283 174.600 0.199 0.000 1.031 180 S CA 0.910 59.209 58.200 0.166 0.000 0.993 180 S CB -1.135 62.139 63.200 0.123 0.000 0.859 180 S HN 0.538 nan 8.310 nan 0.000 0.453 181 F N 4.109 124.106 119.950 0.078 0.000 2.069 181 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 181 F C 2.745 178.595 175.800 0.082 0.000 1.113 181 F CA 2.201 60.222 58.000 0.036 0.000 1.214 181 F CB -1.286 37.729 39.000 0.025 0.000 0.978 181 F HN 0.405 nan 8.300 nan 0.000 0.474 182 T N -2.077 112.530 114.554 0.089 0.000 2.821 182 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 182 T C 1.705 176.466 174.700 0.103 0.000 1.046 182 T CA 0.807 62.957 62.100 0.082 0.000 1.139 182 T CB -0.958 68.274 68.868 0.607 0.000 0.871 182 T HN 0.278 nan 8.240 nan 0.000 0.454 187 T N -0.087 114.461 114.554 -0.011 0.000 2.665 187 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 187 T C 1.499 176.217 174.700 0.031 0.000 1.035 187 T CA 2.562 64.671 62.100 0.015 0.000 1.151 187 T CB -0.456 68.471 68.868 0.099 0.000 0.862 187 T HN 0.506 nan 8.240 nan 0.000 0.438 188 T N 2.204 116.849 114.554 0.151 0.000 2.708 188 T HA -0.035 4.314 4.350 -0.000 0.000 0.266 188 T C 1.885 176.784 174.700 0.332 0.000 1.037 188 T CA 0.858 63.150 62.100 0.319 0.000 1.146 188 T CB -0.491 68.661 68.868 0.473 0.000 0.865 188 T HN 0.102 nan 8.240 nan 0.000 0.435 189 L N 1.013 122.357 121.223 0.202 0.000 2.046 189 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 189 L C 2.159 179.083 176.870 0.089 0.000 1.077 189 L CA 1.544 56.492 54.840 0.180 0.000 0.747 189 L CB -0.792 41.186 42.059 -0.135 0.000 0.896 189 L HN 0.255 nan 8.230 nan 0.000 0.432 190 L N -1.962 119.184 121.223 -0.128 0.000 2.083 190 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 190 L C 2.417 179.029 176.870 -0.431 0.000 1.083 190 L CA 0.935 55.503 54.840 -0.454 0.000 0.752 190 L CB -0.651 40.787 42.059 -1.036 0.000 0.899 190 L HN 0.115 nan 8.230 nan 0.000 0.433 191 V N -0.775 118.973 119.914 -0.277 0.000 2.295 191 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 191 V C 1.914 177.814 176.094 -0.324 0.000 1.049 191 V CA 1.979 64.110 62.300 -0.282 0.000 1.024 191 V CB -0.448 31.082 31.823 -0.488 0.000 0.648 191 V HN 0.272 nan 8.190 nan 0.000 0.447 192 F N -0.895 119.041 119.950 -0.024 0.000 2.731 192 F HA 0.288 4.814 4.527 -0.000 0.000 0.298 192 F C 0.886 176.732 175.800 0.077 0.000 1.106 192 F CA -0.785 57.133 58.000 -0.137 0.000 1.329 192 F CB 0.015 38.586 39.000 -0.715 0.000 1.100 192 F HN 0.095 nan 8.300 nan 0.000 0.592 193 D N 2.750 123.378 120.400 0.381 0.000 2.382 193 D HA 0.045 4.685 4.640 -0.000 0.000 0.259 193 D C -1.726 174.718 176.300 0.241 0.000 1.224 193 D CA -2.042 52.227 54.000 0.448 0.000 0.894 193 D CB 1.159 42.215 40.800 0.427 0.000 1.127 193 D HN 0.003 nan 8.370 nan 0.000 0.487 194 P HA -0.013 nan 4.420 nan 0.000 0.242 194 P C 0.069 177.410 177.300 0.069 0.000 1.197 194 P CA 0.047 63.159 63.100 0.021 0.000 0.765 194 P CB -0.082 31.518 31.700 -0.166 0.000 0.936 195 T N 1.163 115.795 114.554 0.130 0.000 2.937 195 T HA -0.000 4.349 4.350 -0.000 0.000 0.316 195 T C 0.423 175.192 174.700 0.115 0.000 1.079 195 T CA 0.109 62.277 62.100 0.115 0.000 1.131 195 T CB 0.250 69.200 68.868 0.136 0.000 1.000 195 T HN 0.035 nan 8.240 nan 0.000 0.549 196 E N 1.235 121.491 120.200 0.092 0.000 2.467 196 E HA -0.009 4.341 4.350 -0.000 0.000 0.264 196 E C 0.763 177.458 176.600 0.157 0.000 1.020 196 E CA -0.223 56.249 56.400 0.119 0.000 0.945 196 E CB 0.116 29.867 29.700 0.085 0.000 0.942 196 E HN 0.625 nan 8.360 nan 0.000 0.449 197 F N 2.051 122.050 119.950 0.082 0.000 2.095 197 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 197 F C 2.298 178.173 175.800 0.124 0.000 1.104 197 F CA 2.050 60.122 58.000 0.119 0.000 1.232 197 F CB -0.723 38.333 39.000 0.092 0.000 0.987 197 F HN 0.602 nan 8.300 nan 0.000 0.475 198 A N -0.341 122.517 122.820 0.063 0.000 1.940 198 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 198 A C 2.294 179.807 177.584 -0.120 0.000 1.176 198 A CA 2.051 54.060 52.037 -0.046 0.000 0.631 198 A CB -1.375 17.654 19.000 0.049 0.000 0.814 198 A HN 0.294 nan 8.150 nan 0.000 0.446 199 V N -0.159 119.706 119.914 -0.081 0.000 2.453 199 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 199 V C 2.363 178.346 176.094 -0.186 0.000 1.048 199 V CA 2.175 64.410 62.300 -0.109 0.000 1.049 199 V CB -0.632 31.153 31.823 -0.063 0.000 0.672 199 V HN 0.539 nan 8.190 nan 0.000 0.457 200 K N 0.118 120.418 120.400 -0.167 0.000 2.097 200 K HA -0.167 4.152 4.320 -0.000 0.000 0.206 200 K C 2.504 179.023 176.600 -0.135 0.000 1.049 200 K CA 1.669 57.867 56.287 -0.148 0.000 0.933 200 K CB -0.350 32.156 32.500 0.009 0.000 0.717 200 K HN 0.393 nan 8.250 nan 0.000 0.442 201 S N 0.660 116.204 115.700 -0.259 0.000 2.383 201 S HA -0.166 4.303 4.470 -0.000 0.000 0.227 201 S C 2.147 176.610 174.600 -0.228 0.000 1.026 201 S CA 1.591 59.611 58.200 -0.300 0.000 0.981 201 S CB -0.061 62.919 63.200 -0.366 0.000 0.818 201 S HN 0.336 nan 8.310 nan 0.000 0.472 202 E N 0.893 120.977 120.200 -0.193 0.000 2.072 202 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 202 E C 2.242 178.721 176.600 -0.202 0.000 0.985 202 E CA 1.195 57.496 56.400 -0.165 0.000 0.801 202 E CB -0.376 29.243 29.700 -0.135 0.000 0.750 202 E HN 0.728 nan 8.360 nan 0.000 0.452 203 R N -1.113 119.223 120.500 -0.273 0.000 2.081 203 R HA -0.040 4.299 4.340 -0.000 0.000 0.235 203 R C 2.369 178.494 176.300 -0.292 0.000 1.131 203 R CA 1.602 57.485 56.100 -0.362 0.000 0.960 203 R CB -0.655 29.206 30.300 -0.733 0.000 0.856 203 R HN 0.437 nan 8.270 nan 0.000 0.436 204 F N 2.588 122.324 119.950 -0.357 0.000 2.091 204 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 204 F C 2.084 177.734 175.800 -0.250 0.000 1.103 204 F CA 1.642 59.448 58.000 -0.323 0.000 1.228 204 F CB -0.083 38.557 39.000 -0.600 0.000 0.984 204 F HN -0.081 nan 8.300 nan 0.000 0.477 205 E N 0.266 120.206 120.200 -0.434 0.000 2.110 205 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 205 E C 2.539 178.931 176.600 -0.346 0.000 0.988 205 E CA 1.522 57.673 56.400 -0.415 0.000 0.804 205 E CB -0.798 28.796 29.700 -0.178 0.000 0.745 205 E HN 0.407 nan 8.360 nan 0.000 0.458 206 V N 0.918 120.677 119.914 -0.259 0.000 2.453 206 V HA -0.171 3.948 4.120 -0.000 0.000 0.247 206 V C 2.566 178.563 176.094 -0.161 0.000 1.048 206 V CA 0.925 63.120 62.300 -0.174 0.000 1.049 206 V CB -0.415 31.329 31.823 -0.133 0.000 0.672 206 V HN 0.045 nan 8.190 nan 0.000 0.457 207 V N -0.190 119.601 119.914 -0.206 0.000 2.282 207 V HA -0.309 3.810 4.120 -0.000 0.000 0.249 207 V C 2.720 178.782 176.094 -0.053 0.000 1.057 207 V CA 2.594 64.821 62.300 -0.121 0.000 1.032 207 V CB -0.652 31.040 31.823 -0.217 0.000 0.645 207 V HN 0.631 nan 8.190 nan 0.000 0.447 208 S N -0.799 114.740 115.700 -0.267 0.000 2.359 208 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 208 S C 2.252 176.799 174.600 -0.088 0.000 1.035 208 S CA 2.188 60.284 58.200 -0.174 0.000 1.018 208 S CB -0.329 62.581 63.200 -0.483 0.000 0.876 208 S HN 0.622 nan 8.310 nan 0.000 0.448 209 S N 1.368 116.996 115.700 -0.119 0.000 2.356 209 S HA 0.014 4.484 4.470 -0.000 0.000 0.223 209 S C 1.811 176.402 174.600 -0.015 0.000 1.032 209 S CA 1.398 59.560 58.200 -0.063 0.000 1.005 209 S CB -0.521 62.637 63.200 -0.070 0.000 0.867 209 S HN 0.462 nan 8.310 nan 0.000 0.449 210 L N 0.959 122.184 121.223 0.002 0.000 2.046 210 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 210 L C 2.791 179.713 176.870 0.086 0.000 1.077 210 L CA 1.236 56.104 54.840 0.045 0.000 0.747 210 L CB -0.735 41.355 42.059 0.052 0.000 0.896 210 L HN 0.329 nan 8.230 nan 0.000 0.432 211 A N 0.112 123.007 122.820 0.124 0.000 1.877 211 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 211 A C 2.376 179.971 177.584 0.018 0.000 1.186 211 A CA 1.502 53.623 52.037 0.141 0.000 0.620 211 A CB -0.501 18.653 19.000 0.257 0.000 0.822 211 A HN 0.314 nan 8.150 nan 0.000 0.443 212 R N -0.363 120.128 120.500 -0.016 0.000 2.096 212 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 212 R C 2.199 178.500 176.300 0.002 0.000 1.127 212 R CA 1.590 57.670 56.100 -0.033 0.000 0.968 212 R CB -0.278 30.004 30.300 -0.031 0.000 0.861 212 R HN 0.519 nan 8.270 nan 0.000 0.440 213 K N 0.187 120.600 120.400 0.022 0.000 2.057 213 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 213 K C 2.096 178.730 176.600 0.057 0.000 1.049 213 K CA 1.286 57.597 56.287 0.039 0.000 0.931 213 K CB -0.083 32.442 32.500 0.041 0.000 0.714 213 K HN -0.007 nan 8.250 nan 0.000 0.440 214 V N 2.001 121.959 119.914 0.074 0.000 2.255 214 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 214 V C 2.256 178.367 176.094 0.030 0.000 1.051 214 V CA 1.683 64.045 62.300 0.102 0.000 1.018 214 V CB -0.448 31.473 31.823 0.164 0.000 0.641 214 V HN 0.282 nan 8.190 nan 0.000 0.445 215 L N 0.056 121.244 121.223 -0.057 0.000 2.079 215 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 215 L C 2.345 179.246 176.870 0.051 0.000 1.081 215 L CA 2.111 56.851 54.840 -0.166 0.000 0.752 215 L CB -0.684 41.155 42.059 -0.367 0.000 0.896 215 L HN 0.411 nan 8.230 nan 0.000 0.433 216 D N 0.234 120.674 120.400 0.068 0.000 2.219 216 D HA -0.148 4.492 4.640 -0.000 0.000 0.205 216 D C 1.177 177.531 176.300 0.090 0.000 0.970 216 D CA 1.065 55.123 54.000 0.096 0.000 0.851 216 D CB 0.191 41.030 40.800 0.065 0.000 0.943 216 D HN 0.160 nan 8.370 nan 0.000 0.488 217 K N -0.261 120.186 120.400 0.079 0.000 2.832 217 K HA 0.389 4.709 4.320 -0.000 0.000 0.211 217 K C 0.960 177.603 176.600 0.072 0.000 1.112 217 K CA -0.068 56.265 56.287 0.076 0.000 1.108 217 K CB 1.163 33.710 32.500 0.079 0.000 0.899 217 K HN 0.003 nan 8.250 nan 0.000 0.464 218 A N 2.070 124.942 122.820 0.086 0.000 2.024 218 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 218 A C 2.108 179.732 177.584 0.066 0.000 1.164 218 A CA 1.546 53.630 52.037 0.077 0.000 0.643 218 A CB -0.250 18.846 19.000 0.160 0.000 0.806 218 A HN 0.563 nan 8.150 nan 0.000 0.451 219 E N 0.259 120.502 120.200 0.072 0.000 2.204 219 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 219 E C 0.576 177.210 176.600 0.057 0.000 0.990 219 E CA 1.402 57.841 56.400 0.065 0.000 0.821 219 E CB -0.558 29.176 29.700 0.057 0.000 0.750 219 E HN 0.550 nan 8.360 nan 0.000 0.477 220 D N 1.301 121.735 120.400 0.057 0.000 2.178 220 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 220 D C 2.170 178.500 176.300 0.050 0.000 0.980 220 D CA 0.973 55.014 54.000 0.069 0.000 0.842 220 D CB -0.105 40.761 40.800 0.109 0.000 0.948 220 D HN 0.141 nan 8.370 nan 0.000 0.472 221 V N 0.617 120.514 119.914 -0.029 0.000 2.407 221 V HA -0.169 3.950 4.120 -0.000 0.000 0.245 221 V C 2.304 178.441 176.094 0.072 0.000 1.041 221 V CA 1.123 63.358 62.300 -0.109 0.000 1.040 221 V CB -0.359 31.311 31.823 -0.256 0.000 0.671 221 V HN 0.051 nan 8.190 nan 0.000 0.455 222 K N 1.029 121.481 120.400 0.087 0.000 2.152 222 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 222 K C 1.918 178.592 176.600 0.124 0.000 1.048 222 K CA 1.687 58.049 56.287 0.125 0.000 0.933 222 K CB -0.343 32.222 32.500 0.107 0.000 0.721 222 K HN 0.568 nan 8.250 nan 0.000 0.447 223 E N -0.244 120.010 120.200 0.090 0.000 2.204 223 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 223 E C 1.826 178.479 176.600 0.090 0.000 0.989 223 E CA 0.877 57.323 56.400 0.077 0.000 0.824 223 E CB -0.021 29.710 29.700 0.052 0.000 0.756 223 E HN 0.288 nan 8.360 nan 0.000 0.477 224 L N 0.138 121.420 121.223 0.097 0.000 2.095 224 L HA -0.113 4.227 4.340 -0.000 0.000 0.204 224 L C 2.349 179.399 176.870 0.300 0.000 1.080 224 L CA 0.537 55.433 54.840 0.093 0.000 0.759 224 L CB -0.144 41.870 42.059 -0.075 0.000 0.914 224 L HN 0.068 nan 8.230 nan 0.000 0.439 225 V N -0.060 120.108 119.914 0.424 0.000 2.392 225 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 225 V C 1.840 178.171 176.094 0.395 0.000 1.059 225 V CA 1.849 64.444 62.300 0.491 0.000 1.051 225 V CB -0.556 31.442 31.823 0.293 0.000 0.658 225 V HN 0.442 nan 8.190 nan 0.000 0.455 226 D N -0.109 120.438 120.400 0.245 0.000 2.350 226 D HA 0.021 4.661 4.640 -0.000 0.000 0.216 226 D C 0.866 177.273 176.300 0.178 0.000 0.968 226 D CA 0.435 54.535 54.000 0.166 0.000 0.894 226 D CB -0.252 40.612 40.800 0.108 0.000 0.909 226 D HN 0.352 nan 8.370 nan 0.000 0.520 227 L N 0.649 122.028 121.223 0.259 0.000 2.473 227 L HA 0.058 4.398 4.340 -0.000 0.000 0.268 227 L C 0.755 177.816 176.870 0.318 0.000 1.215 227 L CA -0.344 54.650 54.840 0.257 0.000 0.823 227 L CB 0.298 42.491 42.059 0.225 0.000 1.099 227 L HN -0.189 nan 8.230 nan 0.000 0.483 228 D N 1.895 122.420 120.400 0.207 0.000 2.374 228 D HA 0.339 4.979 4.640 -0.000 0.000 0.240 228 D C -1.032 175.401 176.300 0.221 0.000 1.229 228 D CA 0.031 54.105 54.000 0.123 0.000 0.895 228 D CB -0.052 40.790 40.800 0.070 0.000 1.046 228 D HN 0.270 nan 8.370 nan 0.000 0.498 229 F N 1.513 121.481 119.950 0.029 0.000 2.654 229 F HA 0.471 4.998 4.527 0.000 0.000 0.308 229 F C -0.446 175.367 175.800 0.021 0.000 1.108 229 F CA -1.147 56.872 58.000 0.032 0.000 0.957 229 F CB 0.830 39.864 39.000 0.057 0.000 1.309 229 F HN 0.061 nan 8.300 nan 0.000 0.446 230 N N 0.345 119.109 118.700 0.107 0.000 2.217 230 N HA 0.273 5.012 4.740 -0.000 0.000 0.239 230 N C -1.019 174.580 175.510 0.149 0.000 1.330 230 N CA -0.528 52.535 53.050 0.022 0.000 0.838 230 N CB 0.450 38.910 38.487 -0.045 0.000 1.287 230 N HN 0.755 nan 8.380 nan 0.000 0.498 231 R N -0.154 120.501 120.500 0.259 0.000 2.673 231 R HA 0.722 5.062 4.340 -0.000 0.000 0.281 231 R C -1.484 174.939 176.300 0.205 0.000 0.991 231 R CA -0.882 55.335 56.100 0.195 0.000 0.896 231 R CB 2.824 33.198 30.300 0.123 0.000 1.201 231 R HN -0.109 nan 8.270 nan 0.000 0.457 232 V N 4.255 124.259 119.914 0.149 0.000 2.686 232 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 232 V C -0.604 175.495 176.094 0.008 0.000 1.065 232 V CA -0.667 61.665 62.300 0.054 0.000 0.894 232 V CB 2.260 34.176 31.823 0.154 0.000 1.004 232 V HN 0.609 nan 8.190 nan 0.000 0.424 233 I N 4.638 125.123 120.570 -0.142 0.000 2.418 233 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 233 I C -1.286 174.627 176.117 -0.340 0.000 1.008 233 I CA -0.593 60.616 61.300 -0.151 0.000 1.104 233 I CB 1.688 39.592 38.000 -0.159 0.000 1.264 233 I HN 0.488 nan 8.210 nan 0.000 0.438 234 Y N 6.353 126.530 120.300 -0.205 0.000 2.342 234 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 234 Y C -0.189 175.531 175.900 -0.300 0.000 1.067 234 Y CA -0.451 57.457 58.100 -0.320 0.000 1.128 234 Y CB 1.543 39.836 38.460 -0.279 0.000 1.200 234 Y HN 0.314 nan 8.280 nan 0.000 0.464 235 L N 2.830 123.925 121.223 -0.214 0.000 2.386 235 L HA 0.919 5.259 4.340 -0.000 0.000 0.271 235 L C -0.021 176.863 176.870 0.023 0.000 0.993 235 L CA -0.787 53.969 54.840 -0.141 0.000 0.819 235 L CB 2.297 44.179 42.059 -0.294 0.000 1.294 235 L HN 0.795 nan 8.230 nan 0.000 0.414 236 G N 1.112 110.034 108.800 0.203 0.000 2.703 236 G HA2 0.678 4.638 3.960 -0.000 0.000 0.294 236 G HA3 0.678 4.638 3.960 -0.000 0.000 0.294 236 G C -1.758 173.395 174.900 0.421 0.000 1.451 236 G CA -0.319 45.004 45.100 0.371 0.000 0.869 236 G HN 0.733 nan 8.290 nan 0.000 0.516 237 A N -0.007 123.060 122.820 0.411 0.000 2.282 237 A HA 0.972 5.292 4.320 -0.000 0.000 0.319 237 A C 1.296 179.048 177.584 0.280 0.000 1.121 237 A CA 0.920 53.144 52.037 0.311 0.000 0.836 237 A CB 0.637 19.774 19.000 0.229 0.000 1.146 237 A HN 2.778 nan 8.150 nan 0.000 0.494 238 G N 1.088 109.971 108.800 0.138 0.000 2.583 238 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.292 238 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.292 238 G C -0.911 173.960 174.900 -0.048 0.000 1.203 238 G CA 0.400 45.511 45.100 0.018 0.000 0.987 238 G HN 0.778 nan 8.290 nan 0.000 0.554 239 P HA 0.045 nan 4.420 nan 0.000 0.222 239 P C 1.514 178.644 177.300 -0.284 0.000 1.147 239 P CA 1.592 64.454 63.100 -0.397 0.000 0.790 239 P CB -0.192 31.088 31.700 -0.700 0.000 0.780 240 F N -2.008 117.994 119.950 0.086 0.000 2.748 240 F HA 0.086 4.613 4.527 -0.000 0.000 0.299 240 F C 2.172 178.117 175.800 0.241 0.000 1.154 240 F CA 0.008 58.096 58.000 0.147 0.000 1.446 240 F CB -1.304 37.845 39.000 0.248 0.000 1.112 240 F HN -0.159 nan 8.300 nan 0.000 0.584 241 F N 0.989 121.065 119.950 0.210 0.000 2.098 241 F HA 0.041 4.567 4.527 -0.000 0.000 0.294 241 F C 2.461 178.342 175.800 0.134 0.000 1.107 241 F CA 1.767 59.881 58.000 0.190 0.000 1.234 241 F CB -0.843 38.240 39.000 0.140 0.000 1.002 241 F HN -0.037 nan 8.300 nan 0.000 0.472 242 G N 0.385 109.306 108.800 0.202 0.000 2.450 242 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 242 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 242 G C 1.575 176.429 174.900 -0.077 0.000 1.130 242 G CA 1.005 46.116 45.100 0.018 0.000 0.760 242 G HN 0.401 nan 8.290 nan 0.000 0.557 243 L N 1.123 122.362 121.223 0.027 0.000 2.093 243 L HA 0.194 4.534 4.340 -0.000 0.000 0.208 243 L C 3.127 180.064 176.870 0.112 0.000 1.085 243 L CA 1.842 56.702 54.840 0.034 0.000 0.755 243 L CB -0.572 41.465 42.059 -0.036 0.000 0.904 243 L HN 0.235 nan 8.230 nan 0.000 0.435 244 A N -1.641 121.313 122.820 0.224 0.000 1.908 244 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 244 A C 2.299 179.781 177.584 -0.171 0.000 1.181 244 A CA 1.962 54.068 52.037 0.115 0.000 0.627 244 A CB -1.090 17.978 19.000 0.112 0.000 0.818 244 A HN 0.697 nan 8.150 nan 0.000 0.445 245 H N -1.133 117.575 119.070 -0.603 0.000 2.352 245 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 245 H C 2.231 177.026 175.328 -0.889 0.000 1.097 245 H CA 1.591 56.936 56.048 -1.171 0.000 1.311 245 H CB 0.164 28.928 29.762 -1.663 0.000 1.377 245 H HN 0.572 nan 8.280 nan 0.000 0.504 246 E N 0.748 120.616 120.200 -0.553 0.000 2.047 246 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 246 E C 2.246 178.690 176.600 -0.261 0.000 0.987 246 E CA 1.302 57.505 56.400 -0.328 0.000 0.799 246 E CB -0.456 28.997 29.700 -0.411 0.000 0.752 246 E HN 0.492 nan 8.360 nan 0.000 0.449 247 A N 0.566 123.202 122.820 -0.306 0.000 1.908 247 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 247 A C 2.189 179.532 177.584 -0.402 0.000 1.181 247 A CA 2.326 54.059 52.037 -0.506 0.000 0.627 247 A CB -0.914 17.382 19.000 -1.174 0.000 0.818 247 A HN 0.511 nan 8.150 nan 0.000 0.445 248 Q N -0.762 118.899 119.800 -0.232 0.000 2.172 248 Q HA 0.004 4.344 4.340 -0.000 0.000 0.200 248 Q C 1.710 177.766 176.000 0.094 0.000 0.964 248 Q CA 1.492 57.361 55.803 0.110 0.000 0.855 248 Q CB -0.724 28.152 28.738 0.229 0.000 0.918 248 Q HN 0.403 nan 8.270 nan 0.000 0.444 249 L N 0.417 121.661 121.223 0.034 0.000 2.083 249 L HA -0.107 4.232 4.340 -0.000 0.000 0.209 249 L C 1.851 178.760 176.870 0.066 0.000 1.083 249 L CA 1.814 56.700 54.840 0.076 0.000 0.752 249 L CB -0.441 41.681 42.059 0.105 0.000 0.899 249 L HN 0.069 nan 8.230 nan 0.000 0.433 250 K N -0.298 120.117 120.400 0.025 0.000 2.032 250 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 250 K C 2.233 178.873 176.600 0.066 0.000 1.048 250 K CA 2.107 58.419 56.287 0.042 0.000 0.927 250 K CB -0.725 31.789 32.500 0.024 0.000 0.712 250 K HN 0.453 nan 8.250 nan 0.000 0.441 251 I N 0.702 121.329 120.570 0.094 0.000 2.761 251 I HA -0.185 3.985 4.170 -0.000 0.000 0.261 251 I C 2.065 178.223 176.117 0.069 0.000 1.198 251 I CA 0.304 61.652 61.300 0.081 0.000 1.482 251 I CB 0.130 38.210 38.000 0.133 0.000 1.100 251 I HN -0.009 nan 8.210 nan 0.000 0.445 252 L N 0.937 122.215 121.223 0.091 0.000 1.988 252 L HA -0.214 4.125 4.340 -0.000 0.000 0.207 252 L C 2.313 179.215 176.870 0.054 0.000 1.071 252 L CA 1.964 56.852 54.840 0.081 0.000 0.744 252 L CB -0.608 41.515 42.059 0.106 0.000 0.893 252 L HN 0.204 nan 8.230 nan 0.000 0.433 253 E N -0.487 119.757 120.200 0.075 0.000 2.058 253 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 253 E C 2.188 178.757 176.600 -0.051 0.000 0.997 253 E CA 1.770 58.216 56.400 0.077 0.000 0.801 253 E CB -0.295 29.529 29.700 0.207 0.000 0.746 253 E HN 0.510 nan 8.360 nan 0.000 0.450 254 L N 0.428 121.634 121.223 -0.029 0.000 2.395 254 L HA -0.033 4.307 4.340 -0.000 0.000 0.218 254 L C 2.329 179.143 176.870 -0.093 0.000 1.130 254 L CA 1.132 55.924 54.840 -0.080 0.000 0.826 254 L CB -0.260 41.779 42.059 -0.033 0.000 0.941 254 L HN 0.242 nan 8.230 nan 0.000 0.451 255 T N -3.597 110.919 114.554 -0.063 0.000 3.105 255 T HA 0.393 4.743 4.350 -0.000 0.000 0.253 255 T C 1.068 175.729 174.700 -0.064 0.000 1.047 255 T CA 0.268 62.328 62.100 -0.066 0.000 0.944 255 T CB 0.342 69.181 68.868 -0.048 0.000 1.016 255 T HN 0.249 nan 8.240 nan 0.000 0.544 256 A N 0.547 123.321 122.820 -0.077 0.000 2.783 256 A HA 0.108 4.428 4.320 -0.000 0.000 0.292 256 A C 1.807 179.377 177.584 -0.023 0.000 1.495 256 A CA 0.954 52.953 52.037 -0.064 0.000 0.787 256 A CB -2.352 16.600 19.000 -0.080 0.000 1.017 256 A HN 2.180 nan 8.150 nan 0.000 0.516 257 G N -2.131 106.668 108.800 -0.002 0.000 2.166 257 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.260 257 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.260 257 G C 0.640 175.545 174.900 0.008 0.000 0.986 257 G CA 1.255 46.367 45.100 0.019 0.000 0.683 257 G HN 1.095 nan 8.290 nan 0.000 0.527 258 Q N -1.063 118.729 119.800 -0.014 0.000 2.291 258 Q HA 0.154 4.494 4.340 -0.000 0.000 0.205 258 Q C 0.940 176.927 176.000 -0.022 0.000 0.970 258 Q CA 1.115 56.902 55.803 -0.026 0.000 0.876 258 Q CB 0.321 29.028 28.738 -0.052 0.000 0.935 258 Q HN 0.483 nan 8.270 nan 0.000 0.455 259 V N 1.138 121.053 119.914 0.002 0.000 2.370 259 V HA 0.454 4.574 4.120 -0.000 0.000 0.283 259 V C -0.200 175.940 176.094 0.077 0.000 1.023 259 V CA -0.736 61.592 62.300 0.046 0.000 0.857 259 V CB 1.175 33.047 31.823 0.081 0.000 0.985 259 V HN 0.137 nan 8.190 nan 0.000 0.443 260 A N 4.448 127.318 122.820 0.083 0.000 2.316 260 A HA 0.862 5.182 4.320 -0.000 0.000 0.284 260 A C 0.453 178.104 177.584 0.112 0.000 1.115 260 A CA 0.130 52.219 52.037 0.087 0.000 0.812 260 A CB 0.792 19.835 19.000 0.070 0.000 1.064 260 A HN 0.990 nan 8.150 nan 0.000 0.489 264 E N 0.781 120.902 120.200 -0.132 0.000 2.447 264 E HA 0.500 4.850 4.350 -0.000 0.000 0.279 264 E C -1.340 175.427 176.600 0.278 0.000 1.053 264 E CA -0.362 56.096 56.400 0.096 0.000 0.840 264 E CB 2.292 32.081 29.700 0.149 0.000 1.409 264 E HN 0.815 nan 8.360 nan 0.000 0.461 265 S N -0.161 115.815 115.700 0.460 0.000 2.646 265 S HA 0.450 4.920 4.470 -0.000 0.000 0.276 265 S C -2.027 172.691 174.600 0.198 0.000 1.222 265 S CA -1.008 57.391 58.200 0.331 0.000 1.014 265 S CB 1.800 65.168 63.200 0.281 0.000 0.991 265 S HN 0.168 nan 8.310 nan 0.000 0.533 266 P HA -0.076 nan 4.420 nan 0.000 0.215 266 P C 1.514 178.936 177.300 0.204 0.000 1.157 266 P CA 0.750 63.927 63.100 0.129 0.000 0.868 266 P CB -0.110 31.647 31.700 0.096 0.000 0.788 267 V N -0.263 119.754 119.914 0.172 0.000 2.427 267 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 267 V C 2.567 178.798 176.094 0.228 0.000 1.051 267 V CA 2.389 64.793 62.300 0.174 0.000 1.048 267 V CB -1.888 29.988 31.823 0.090 0.000 0.666 267 V HN 0.172 nan 8.190 nan 0.000 0.456 268 G N -0.926 107.994 108.800 0.200 0.000 2.422 268 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 268 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 268 G C 1.505 176.575 174.900 0.284 0.000 1.140 268 G CA 0.615 45.838 45.100 0.205 0.000 0.775 268 G HN 0.454 nan 8.290 nan 0.000 0.545 269 F N 1.868 121.882 119.950 0.107 0.000 2.202 269 F HA -0.045 4.482 4.527 -0.000 0.000 0.301 269 F C 2.701 178.528 175.800 0.045 0.000 1.082 269 F CA 1.180 59.216 58.000 0.061 0.000 1.313 269 F CB -0.059 38.962 39.000 0.036 0.000 1.024 269 F HN 0.037 nan 8.300 nan 0.000 0.495 270 R N -1.050 119.474 120.500 0.039 0.000 2.148 270 R HA -0.099 4.241 4.340 -0.000 0.000 0.227 270 R C 0.821 176.985 176.300 -0.226 0.000 1.103 270 R CA 0.981 56.974 56.100 -0.178 0.000 0.983 270 R CB -0.653 29.531 30.300 -0.192 0.000 0.874 270 R HN 0.401 nan 8.270 nan 0.000 0.451 271 H N -0.310 118.721 119.070 -0.066 0.000 2.989 271 H HA 0.135 4.690 4.556 -0.000 0.000 0.284 271 H C 1.035 176.323 175.328 -0.065 0.000 1.440 271 H CA 0.732 56.750 56.048 -0.051 0.000 1.209 271 H CB 0.394 30.145 29.762 -0.018 0.000 1.453 271 H HN 0.536 nan 8.280 nan 0.000 0.550 272 G N 1.139 109.907 108.800 -0.054 0.000 2.561 272 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.203 272 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.203 272 G C -1.153 173.674 174.900 -0.121 0.000 1.101 272 G CA -0.278 44.781 45.100 -0.069 0.000 0.711 272 G HN 0.304 nan 8.290 nan 0.000 0.511 273 P HA -0.010 nan 4.420 nan 0.000 0.217 273 P C 1.513 178.639 177.300 -0.291 0.000 1.148 273 P CA 1.666 64.707 63.100 -0.097 0.000 0.828 273 P CB -0.112 31.625 31.700 0.062 0.000 0.783 274 K N -0.114 119.833 120.400 -0.755 0.000 2.281 274 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 274 K C 1.738 178.114 176.600 -0.374 0.000 1.046 274 K CA 1.179 56.845 56.287 -1.035 0.000 0.938 274 K CB -0.359 31.539 32.500 -1.003 0.000 0.737 274 K HN 0.000 nan 8.250 nan 0.000 0.458 275 S N 1.068 116.629 115.700 -0.232 0.000 2.440 275 S HA -0.158 4.312 4.470 -0.000 0.000 0.240 275 S C 1.507 176.074 174.600 -0.055 0.000 1.014 275 S CA 0.986 59.118 58.200 -0.114 0.000 0.980 275 S CB -0.187 62.965 63.200 -0.081 0.000 0.775 275 S HN 0.326 nan 8.310 nan 0.000 0.499 276 L N 1.401 122.607 121.223 -0.028 0.000 2.291 276 L HA 0.235 4.575 4.340 -0.000 0.000 0.214 276 L C 0.440 177.340 176.870 0.049 0.000 1.120 276 L CA 0.785 55.643 54.840 0.030 0.000 0.799 276 L CB -0.422 41.680 42.059 0.072 0.000 0.925 276 L HN 0.197 nan 8.230 nan 0.000 0.446 277 I N 1.657 122.259 120.570 0.053 0.000 2.752 277 I HA -0.048 4.122 4.170 -0.000 0.000 0.289 277 I C 0.142 176.279 176.117 0.033 0.000 1.197 277 I CA 0.257 61.595 61.300 0.064 0.000 1.432 277 I CB -0.050 37.993 38.000 0.072 0.000 1.359 277 I HN 0.487 nan 8.210 nan 0.000 0.571 278 N N 3.729 122.453 118.700 0.040 0.000 3.204 278 N HA 0.147 4.886 4.740 -0.000 0.000 0.285 278 N C -0.033 175.499 175.510 0.036 0.000 1.536 278 N CA -0.784 52.285 53.050 0.031 0.000 0.832 278 N CB 0.277 38.782 38.487 0.030 0.000 1.645 278 N HN 0.477 nan 8.380 nan 0.000 0.586 279 D N -1.278 119.141 120.400 0.032 0.000 2.310 279 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 279 D C -0.308 176.025 176.300 0.055 0.000 0.965 279 D CA 0.883 54.903 54.000 0.034 0.000 0.879 279 D CB -0.448 40.368 40.800 0.026 0.000 0.921 279 D HN 0.464 nan 8.370 nan 0.000 0.510 280 N N -0.135 118.607 118.700 0.070 0.000 2.328 280 N HA 0.081 4.821 4.740 -0.000 0.000 0.247 280 N C -0.698 174.909 175.510 0.161 0.000 1.165 280 N CA 0.023 53.141 53.050 0.113 0.000 0.873 280 N CB 1.085 39.623 38.487 0.085 0.000 1.125 280 N HN 0.050 nan 8.380 nan 0.000 0.513 281 T N 0.262 114.882 114.554 0.110 0.000 2.797 281 T HA 0.428 4.778 4.350 -0.000 0.000 0.279 281 T C 0.158 174.861 174.700 0.005 0.000 0.991 281 T CA -0.404 61.746 62.100 0.084 0.000 0.979 281 T CB 2.492 71.395 68.868 0.059 0.000 0.943 281 T HN -0.277 nan 8.240 nan 0.000 0.444 282 V N 3.784 123.646 119.914 -0.087 0.000 2.435 282 V HA 0.464 4.584 4.120 -0.000 0.000 0.290 282 V C -0.200 175.731 176.094 -0.272 0.000 1.030 282 V CA -0.687 61.471 62.300 -0.238 0.000 0.881 282 V CB 1.757 33.302 31.823 -0.463 0.000 0.983 282 V HN 0.704 nan 8.190 nan 0.000 0.445 283 V N 6.663 126.405 119.914 -0.287 0.000 2.384 283 V HA 0.515 4.635 4.120 -0.000 0.000 0.287 283 V C -0.497 175.322 176.094 -0.458 0.000 1.020 283 V CA -0.492 61.597 62.300 -0.352 0.000 0.850 283 V CB 1.390 33.061 31.823 -0.254 0.000 0.987 283 V HN 0.618 nan 8.190 nan 0.000 0.436 284 L N 5.713 126.554 121.223 -0.637 0.000 2.341 284 L HA 0.673 5.012 4.340 -0.000 0.000 0.278 284 L C -0.343 176.148 176.870 -0.632 0.000 1.005 284 L CA -0.431 53.993 54.840 -0.694 0.000 0.818 284 L CB 2.054 43.520 42.059 -0.988 0.000 1.259 284 L HN 0.373 nan 8.230 nan 0.000 0.418 285 V N 2.821 122.428 119.914 -0.511 0.000 2.384 285 V HA 0.385 4.504 4.120 -0.000 0.000 0.287 285 V C -0.484 175.354 176.094 -0.427 0.000 1.020 285 V CA -0.485 61.574 62.300 -0.403 0.000 0.850 285 V CB 1.227 32.896 31.823 -0.256 0.000 0.987 285 V HN 0.363 nan 8.190 nan 0.000 0.436 286 F N 3.492 123.258 119.950 -0.307 0.000 2.439 286 F HA 0.507 5.034 4.527 -0.000 0.000 0.356 286 F C 1.232 176.706 175.800 -0.544 0.000 1.161 286 F CA -0.699 56.954 58.000 -0.578 0.000 1.151 286 F CB 0.536 39.309 39.000 -0.377 0.000 1.222 286 F HN 0.562 nan 8.300 nan 0.000 0.558 287 G N 2.154 110.770 108.800 -0.306 0.000 2.403 287 G HA2 0.425 4.385 3.960 -0.000 0.000 0.259 287 G HA3 0.425 4.385 3.960 -0.000 0.000 0.259 287 G C 0.045 174.916 174.900 -0.047 0.000 1.244 287 G CA -0.561 44.471 45.100 -0.115 0.000 0.849 287 G HN 0.598 nan 8.290 nan 0.000 0.532 288 T N -1.332 113.291 114.554 0.116 0.000 2.882 288 T HA 0.451 4.801 4.350 -0.000 0.000 0.287 288 T C 1.241 176.062 174.700 0.201 0.000 1.014 288 T CA 0.236 62.502 62.100 0.278 0.000 1.049 288 T CB 1.588 70.652 68.868 0.326 0.000 1.001 288 T HN 0.687 nan 8.240 nan 0.000 0.525 289 T N -2.729 111.950 114.554 0.208 0.000 3.040 289 T HA 0.215 4.564 4.350 -0.000 0.000 0.266 289 T C 0.908 175.698 174.700 0.150 0.000 1.005 289 T CA 0.084 62.280 62.100 0.159 0.000 0.906 289 T CB -0.620 68.325 68.868 0.127 0.000 1.082 289 T HN 0.958 nan 8.240 nan 0.000 0.531 290 T N 0.456 115.111 114.554 0.168 0.000 2.930 290 T HA 0.184 4.534 4.350 -0.000 0.000 0.306 290 T C 0.605 175.409 174.700 0.172 0.000 1.045 290 T CA -0.388 61.811 62.100 0.165 0.000 1.134 290 T CB 0.808 69.785 68.868 0.182 0.000 0.961 290 T HN -0.097 nan 8.240 nan 0.000 0.545 291 D N 0.552 121.049 120.400 0.162 0.000 2.123 291 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 291 D C 1.378 177.776 176.300 0.162 0.000 0.992 291 D CA 1.402 55.489 54.000 0.145 0.000 0.833 291 D CB -0.367 40.511 40.800 0.130 0.000 0.954 291 D HN 0.782 nan 8.370 nan 0.000 0.455 292 Y N 1.430 121.793 120.300 0.104 0.000 2.109 292 Y HA -0.185 4.365 4.550 -0.000 0.000 0.285 292 Y C 2.388 178.422 175.900 0.223 0.000 1.131 292 Y CA 1.913 60.096 58.100 0.139 0.000 1.121 292 Y CB -0.554 37.991 38.460 0.142 0.000 0.987 292 Y HN -0.119 nan 8.280 nan 0.000 0.495 293 T N 1.116 115.802 114.554 0.219 0.000 2.867 293 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 293 T C 1.966 176.751 174.700 0.142 0.000 1.057 293 T CA 1.299 63.506 62.100 0.179 0.000 1.136 293 T CB -0.309 68.702 68.868 0.237 0.000 0.874 293 T HN 0.292 nan 8.240 nan 0.000 0.466 294 R N 1.426 121.993 120.500 0.113 0.000 2.127 294 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 294 R C 2.110 178.398 176.300 -0.019 0.000 1.134 294 R CA 1.393 57.538 56.100 0.075 0.000 0.975 294 R CB -0.093 30.265 30.300 0.097 0.000 0.865 294 R HN 0.358 nan 8.270 nan 0.000 0.447 295 K N -0.736 119.601 120.400 -0.104 0.000 2.103 295 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 295 K C 1.927 178.353 176.600 -0.290 0.000 1.048 295 K CA 1.767 57.901 56.287 -0.254 0.000 0.930 295 K CB -0.207 32.060 32.500 -0.388 0.000 0.716 295 K HN 0.280 nan 8.250 nan 0.000 0.444 296 Y N 1.495 121.701 120.300 -0.157 0.000 2.263 296 Y HA -0.162 4.388 4.550 -0.000 0.000 0.292 296 Y C 2.033 177.900 175.900 -0.056 0.000 1.130 296 Y CA 0.975 59.011 58.100 -0.107 0.000 1.179 296 Y CB -0.142 38.253 38.460 -0.109 0.000 0.998 296 Y HN 0.067 nan 8.280 nan 0.000 0.532 297 D N 0.137 120.595 120.400 0.096 0.000 2.097 297 D HA -0.164 4.475 4.640 -0.000 0.000 0.195 297 D C 2.213 178.504 176.300 -0.015 0.000 0.989 297 D CA 1.269 55.297 54.000 0.047 0.000 0.827 297 D CB -0.469 40.355 40.800 0.039 0.000 0.966 297 D HN 0.284 nan 8.370 nan 0.000 0.456 298 L N 0.833 122.017 121.223 -0.065 0.000 2.083 298 L HA -0.163 4.176 4.340 -0.000 0.000 0.209 298 L C 1.977 178.782 176.870 -0.107 0.000 1.083 298 L CA 0.954 55.722 54.840 -0.121 0.000 0.752 298 L CB -0.265 41.660 42.059 -0.224 0.000 0.899 298 L HN -0.067 nan 8.230 nan 0.000 0.433 299 D N -0.068 120.271 120.400 -0.102 0.000 2.117 299 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 299 D C 2.146 178.425 176.300 -0.035 0.000 0.987 299 D CA 0.924 54.874 54.000 -0.084 0.000 0.829 299 D CB -0.117 40.627 40.800 -0.094 0.000 0.961 299 D HN 0.134 nan 8.370 nan 0.000 0.460 300 L N 1.116 122.339 121.223 0.000 0.000 2.017 300 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 300 L C 2.256 179.134 176.870 0.014 0.000 1.073 300 L CA 1.222 56.084 54.840 0.037 0.000 0.745 300 L CB -0.728 41.380 42.059 0.082 0.000 0.894 300 L HN -0.095 nan 8.230 nan 0.000 0.432 301 V N 0.714 120.615 119.914 -0.022 0.000 2.332 301 V HA -0.299 3.820 4.120 -0.000 0.000 0.248 301 V C 2.875 178.945 176.094 -0.040 0.000 1.055 301 V CA 2.101 64.374 62.300 -0.044 0.000 1.038 301 V CB -0.756 31.027 31.823 -0.066 0.000 0.651 301 V HN 0.524 nan 8.190 nan 0.000 0.450 302 R N 0.030 120.501 120.500 -0.047 0.000 2.091 302 R HA -0.260 4.080 4.340 -0.000 0.000 0.238 302 R C 2.376 178.657 176.300 -0.032 0.000 1.136 302 R CA 2.334 58.405 56.100 -0.047 0.000 0.959 302 R CB -0.302 29.960 30.300 -0.063 0.000 0.856 302 R HN 0.723 nan 8.270 nan 0.000 0.437 303 E N -0.268 119.919 120.200 -0.021 0.000 2.028 303 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 303 E C 1.881 178.479 176.600 -0.003 0.000 0.988 303 E CA 1.639 58.031 56.400 -0.013 0.000 0.799 303 E CB 0.057 29.754 29.700 -0.005 0.000 0.755 303 E HN 0.239 nan 8.360 nan 0.000 0.447 304 V N 1.348 121.273 119.914 0.018 0.000 2.407 304 V HA -0.232 3.887 4.120 -0.000 0.000 0.248 304 V C 2.482 178.576 176.094 0.001 0.000 1.055 304 V CA 1.716 64.035 62.300 0.032 0.000 1.049 304 V CB -0.754 31.114 31.823 0.075 0.000 0.662 304 V HN 0.461 nan 8.190 nan 0.000 0.455 305 A N 0.692 123.502 122.820 -0.016 0.000 1.902 305 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 305 A C 2.427 179.999 177.584 -0.021 0.000 1.181 305 A CA 1.871 53.892 52.037 -0.025 0.000 0.623 305 A CB -1.203 17.777 19.000 -0.034 0.000 0.818 305 A HN 0.522 nan 8.150 nan 0.000 0.443 306 G N -0.349 108.439 108.800 -0.020 0.000 2.432 306 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.219 306 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.219 306 G C 1.050 175.939 174.900 -0.018 0.000 1.135 306 G CA 1.156 46.243 45.100 -0.020 0.000 0.767 306 G HN 0.453 nan 8.290 nan 0.000 0.550 307 D N 0.231 120.621 120.400 -0.015 0.000 2.218 307 D HA -0.049 4.590 4.640 -0.000 0.000 0.204 307 D C 1.360 177.653 176.300 -0.012 0.000 0.976 307 D CA 0.531 54.522 54.000 -0.015 0.000 0.853 307 D CB -0.177 40.615 40.800 -0.013 0.000 0.939 307 D HN 0.423 nan 8.370 nan 0.000 0.481 308 Q N -1.261 118.532 119.800 -0.011 0.000 2.475 308 Q HA -0.224 4.116 4.340 -0.000 0.000 0.280 308 Q C 0.874 176.871 176.000 -0.005 0.000 1.234 308 Q CA 0.127 55.925 55.803 -0.009 0.000 0.873 308 Q CB -1.513 27.219 28.738 -0.010 0.000 1.256 308 Q HN 0.429 nan 8.270 nan 0.000 0.475 309 I N -0.952 119.616 120.570 -0.002 0.000 2.899 309 I HA 0.106 4.276 4.170 -0.000 0.000 0.257 309 I C 1.263 177.386 176.117 0.008 0.000 1.115 309 I CA 0.513 61.815 61.300 0.003 0.000 1.451 309 I CB -0.044 37.957 38.000 0.002 0.000 1.251 309 I HN 0.293 nan 8.210 nan 0.000 0.456 310 A N 0.961 123.786 122.820 0.008 0.000 2.520 310 A HA -0.042 4.278 4.320 -0.000 0.000 0.235 310 A C 1.323 178.906 177.584 -0.001 0.000 1.065 310 A CA 0.088 52.128 52.037 0.006 0.000 0.764 310 A CB 0.220 19.215 19.000 -0.008 0.000 1.002 310 A HN 0.305 nan 8.150 nan 0.000 0.502 311 R N 0.039 120.544 120.500 0.008 0.000 2.081 311 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 311 R C 0.544 176.833 176.300 -0.020 0.000 1.131 311 R CA 1.979 58.088 56.100 0.015 0.000 0.960 311 R CB -0.118 30.218 30.300 0.060 0.000 0.856 311 R HN 0.724 nan 8.270 nan 0.000 0.436 312 R N -1.515 118.948 120.500 -0.062 0.000 2.594 312 R HA 0.409 4.749 4.340 -0.000 0.000 0.265 312 R C -1.971 174.244 176.300 -0.142 0.000 1.070 312 R CA -0.540 55.501 56.100 -0.099 0.000 0.909 312 R CB 2.007 32.231 30.300 -0.125 0.000 1.243 312 R HN -0.029 nan 8.270 nan 0.000 0.455 313 V N 4.164 123.998 119.914 -0.134 0.000 2.417 313 V HA 0.636 4.756 4.120 -0.000 0.000 0.291 313 V C -0.645 175.337 176.094 -0.187 0.000 1.024 313 V CA -0.716 61.487 62.300 -0.162 0.000 0.861 313 V CB 1.809 33.564 31.823 -0.114 0.000 0.985 313 V HN 0.505 nan 8.190 nan 0.000 0.436 314 V N 5.845 125.605 119.914 -0.257 0.000 2.656 314 V HA 0.566 4.685 4.120 -0.000 0.000 0.307 314 V C -0.811 175.102 176.094 -0.302 0.000 1.051 314 V CA -0.672 61.461 62.300 -0.279 0.000 0.893 314 V CB 1.950 33.557 31.823 -0.360 0.000 0.999 314 V HN 0.653 nan 8.190 nan 0.000 0.426 315 L N 5.736 126.803 121.223 -0.260 0.000 2.372 315 L HA 0.682 5.022 4.340 -0.000 0.000 0.274 315 L C -1.133 175.560 176.870 -0.295 0.000 0.988 315 L CA -0.268 54.420 54.840 -0.252 0.000 0.833 315 L CB 1.435 43.407 42.059 -0.145 0.000 1.236 315 L HN 0.507 nan 8.230 nan 0.000 0.410 316 L N 4.460 125.433 121.223 -0.416 0.000 2.276 316 L HA 0.755 5.095 4.340 -0.000 0.000 0.286 316 L C 0.461 177.124 176.870 -0.345 0.000 1.061 316 L CA 0.685 55.224 54.840 -0.501 0.000 0.807 316 L CB 1.167 42.713 42.059 -0.855 0.000 1.177 316 L HN 0.820 nan 8.230 nan 0.000 0.429 317 S N 0.361 115.989 115.700 -0.120 0.000 2.873 317 S HA 0.358 4.828 4.470 -0.000 0.000 0.303 317 S C -0.329 174.320 174.600 0.081 0.000 1.222 317 S CA -0.072 58.151 58.200 0.039 0.000 0.923 317 S CB 0.861 64.079 63.200 0.029 0.000 1.286 317 S HN 0.712 nan 8.310 nan 0.000 0.571 318 D N 0.470 120.904 120.400 0.057 0.000 2.360 318 D HA 0.178 4.817 4.640 -0.000 0.000 0.210 318 D C 0.393 176.664 176.300 -0.048 0.000 1.047 318 D CA 0.297 54.309 54.000 0.019 0.000 0.854 318 D CB -0.063 40.753 40.800 0.026 0.000 0.936 318 D HN 0.621 nan 8.370 nan 0.000 0.514 319 Q N -1.377 118.365 119.800 -0.097 0.000 2.633 319 Q HA 0.646 4.986 4.340 -0.000 0.000 0.289 319 Q C -1.934 173.927 176.000 -0.230 0.000 0.940 319 Q CA -1.338 54.340 55.803 -0.208 0.000 0.785 319 Q CB 1.301 29.821 28.738 -0.364 0.000 1.467 319 Q HN -0.040 nan 8.270 nan 0.000 0.401 320 A N 0.971 123.645 122.820 -0.243 0.000 2.304 320 A HA 0.670 4.990 4.320 -0.000 0.000 0.323 320 A C -0.716 176.711 177.584 -0.261 0.000 1.195 320 A CA -0.670 51.269 52.037 -0.164 0.000 0.826 320 A CB 0.007 18.956 19.000 -0.086 0.000 1.184 320 A HN 0.673 nan 8.150 nan 0.000 0.496 321 F N 1.650 121.582 119.950 -0.030 0.000 2.743 321 F HA 0.309 4.836 4.527 -0.000 0.000 0.297 321 F C 1.811 177.596 175.800 -0.026 0.000 1.131 321 F CA 0.967 58.952 58.000 -0.026 0.000 1.426 321 F CB 0.336 39.318 39.000 -0.029 0.000 1.116 321 F HN 0.876 nan 8.300 nan 0.000 0.583 322 G N 1.648 110.516 108.800 0.113 0.000 2.303 322 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 322 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 322 G C -0.173 174.763 174.900 0.060 0.000 1.106 322 G CA -0.538 44.598 45.100 0.059 0.000 0.900 322 G HN 0.219 nan 8.290 nan 0.000 0.495 323 L N 0.229 121.489 121.223 0.061 0.000 2.367 323 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 323 L C 1.186 178.057 176.870 0.002 0.000 1.129 323 L CA -0.401 54.454 54.840 0.025 0.000 0.839 323 L CB 0.921 42.989 42.059 0.015 0.000 1.133 323 L HN 0.443 nan 8.230 nan 0.000 0.453 324 E N 4.011 124.207 120.200 -0.007 0.000 2.415 324 E HA -0.093 4.257 4.350 -0.000 0.000 0.263 324 E C 0.101 176.689 176.600 -0.020 0.000 0.995 324 E CA -0.080 56.313 56.400 -0.012 0.000 0.915 324 E CB 0.289 29.981 29.700 -0.014 0.000 0.951 324 E HN 0.584 nan 8.360 nan 0.000 0.449 325 N N 1.552 120.239 118.700 -0.021 0.000 2.714 325 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 325 N C -1.533 173.953 175.510 -0.040 0.000 1.117 325 N CA 0.977 54.011 53.050 -0.027 0.000 0.719 325 N CB -1.051 37.421 38.487 -0.025 0.000 1.081 325 N HN 0.176 nan 8.380 nan 0.000 0.557 326 V N 0.143 120.033 119.914 -0.041 0.000 2.709 326 V HA 0.289 4.409 4.120 -0.000 0.000 0.308 326 V C 0.430 176.488 176.094 -0.060 0.000 1.062 326 V CA -1.041 61.224 62.300 -0.059 0.000 0.901 326 V CB 2.608 34.400 31.823 -0.052 0.000 1.003 326 V HN 0.068 nan 8.190 nan 0.000 0.425 327 K N 3.681 124.029 120.400 -0.086 0.000 2.267 327 K HA 0.396 4.716 4.320 -0.000 0.000 0.282 327 K C -0.282 176.256 176.600 -0.104 0.000 1.078 327 K CA -0.250 55.987 56.287 -0.084 0.000 0.903 327 K CB 0.609 33.053 32.500 -0.094 0.000 1.111 327 K HN 0.760 nan 8.250 nan 0.000 0.475 328 E N 2.683 122.837 120.200 -0.077 0.000 2.197 328 E HA 0.208 4.558 4.350 -0.000 0.000 0.281 328 E C -1.010 175.531 176.600 -0.098 0.000 0.995 328 E CA -0.872 55.476 56.400 -0.086 0.000 0.808 328 E CB 2.108 31.784 29.700 -0.040 0.000 1.093 328 E HN 0.239 nan 8.360 nan 0.000 0.394 329 V N 2.605 122.430 119.914 -0.148 0.000 2.326 329 V HA 0.390 4.510 4.120 -0.000 0.000 0.281 329 V C -0.190 175.839 176.094 -0.109 0.000 1.015 329 V CA -0.743 61.469 62.300 -0.145 0.000 0.823 329 V CB 1.171 32.817 31.823 -0.294 0.000 1.009 329 V HN 0.753 nan 8.190 nan 0.000 0.436 330 A N 6.948 129.733 122.820 -0.057 0.000 2.269 330 A HA 0.804 5.124 4.320 -0.000 0.000 0.302 330 A C -0.504 177.080 177.584 0.000 0.000 1.266 330 A CA -0.232 51.783 52.037 -0.038 0.000 0.894 330 A CB 0.083 19.051 19.000 -0.054 0.000 1.147 330 A HN 0.825 nan 8.150 nan 0.000 0.537 331 L N 3.674 124.917 121.223 0.034 0.000 2.353 331 L HA 0.562 4.902 4.340 -0.000 0.000 0.270 331 L C 0.488 177.385 176.870 0.046 0.000 1.003 331 L CA -0.328 54.551 54.840 0.065 0.000 0.862 331 L CB 1.848 43.990 42.059 0.138 0.000 1.221 331 L HN 0.770 nan 8.230 nan 0.000 0.430 332 G N 0.533 109.343 108.800 0.017 0.000 2.478 332 G HA2 0.443 4.403 3.960 -0.000 0.000 0.317 332 G HA3 0.443 4.403 3.960 -0.000 0.000 0.317 332 G C 0.514 175.409 174.900 -0.008 0.000 1.259 332 G CA -0.520 44.580 45.100 -0.001 0.000 0.933 332 G HN 0.811 nan 8.290 nan 0.000 0.478 333 C N 0.717 120.009 119.300 -0.013 0.000 2.697 333 C HA 0.526 4.986 4.460 -0.000 0.000 0.267 333 C C 2.004 176.977 174.990 -0.029 0.000 1.278 333 C CA -0.167 58.836 59.018 -0.026 0.000 1.708 333 C CB -0.714 27.006 27.740 -0.033 0.000 1.860 333 C HN 1.645 nan 8.230 nan 0.000 0.589 334 G N 0.807 109.594 108.800 -0.023 0.000 2.179 334 G HA2 0.185 4.145 3.960 -0.000 0.000 0.257 334 G HA3 0.185 4.145 3.960 -0.000 0.000 0.257 334 G C 1.096 175.985 174.900 -0.018 0.000 1.010 334 G CA 0.723 45.810 45.100 -0.021 0.000 0.736 334 G HN 2.070 nan 8.290 nan 0.000 0.513 335 G N -2.723 106.069 108.800 -0.014 0.000 2.162 335 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 335 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 335 G C 1.313 176.201 174.900 -0.020 0.000 0.976 335 G CA 1.092 46.188 45.100 -0.008 0.000 0.655 335 G HN 1.446 nan 8.290 nan 0.000 0.533 336 V N 0.380 120.272 119.914 -0.037 0.000 2.427 336 V HA 0.074 4.194 4.120 -0.000 0.000 0.248 336 V C 1.837 177.886 176.094 -0.076 0.000 1.051 336 V CA 1.773 64.037 62.300 -0.061 0.000 1.048 336 V CB -0.224 31.552 31.823 -0.079 0.000 0.666 336 V HN 0.457 nan 8.190 nan 0.000 0.456 337 L N 2.128 123.315 121.223 -0.061 0.000 2.305 337 L HA 0.300 4.640 4.340 -0.000 0.000 0.281 337 L C 0.287 177.152 176.870 -0.009 0.000 1.085 337 L CA -0.486 54.323 54.840 -0.052 0.000 0.813 337 L CB 0.685 42.728 42.059 -0.027 0.000 1.157 337 L HN 0.399 nan 8.230 nan 0.000 0.436 338 N N 1.213 119.917 118.700 0.007 0.000 2.381 338 N HA 0.014 4.753 4.740 -0.000 0.000 0.254 338 N C 0.278 175.803 175.510 0.025 0.000 1.264 338 N CA -0.528 52.541 53.050 0.032 0.000 0.942 338 N CB 0.563 39.075 38.487 0.041 0.000 1.190 338 N HN 0.420 nan 8.380 nan 0.000 0.495 339 D N -0.214 120.199 120.400 0.023 0.000 2.123 339 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 339 D C 1.629 177.826 176.300 -0.171 0.000 0.992 339 D CA 0.898 54.918 54.000 0.034 0.000 0.833 339 D CB -0.121 40.742 40.800 0.105 0.000 0.954 339 D HN 0.514 nan 8.370 nan 0.000 0.455 340 I N 0.105 120.482 120.570 -0.320 0.000 2.361 340 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 340 I C 1.541 177.348 176.117 -0.518 0.000 1.133 340 I CA 1.206 62.166 61.300 -0.567 0.000 1.413 340 I CB -0.276 37.174 38.000 -0.916 0.000 1.073 340 I HN -0.010 nan 8.210 nan 0.000 0.424 341 Y N 0.003 120.146 120.300 -0.262 0.000 2.544 341 Y HA 0.063 4.612 4.550 -0.000 0.000 0.286 341 Y C 2.285 178.136 175.900 -0.082 0.000 1.141 341 Y CA 0.547 58.599 58.100 -0.080 0.000 1.299 341 Y CB -0.295 38.124 38.460 -0.069 0.000 1.030 341 Y HN 0.060 nan 8.280 nan 0.000 0.543 342 R N -0.183 120.254 120.500 -0.106 0.000 2.276 342 R HA -0.066 4.274 4.340 -0.000 0.000 0.203 342 R C 2.150 178.166 176.300 -0.473 0.000 1.017 342 R CA 0.959 56.876 56.100 -0.305 0.000 1.010 342 R CB -0.349 29.697 30.300 -0.425 0.000 0.900 342 R HN 0.356 nan 8.270 nan 0.000 0.469 343 V N -1.685 117.984 119.914 -0.410 0.000 2.469 343 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 343 V C 1.696 177.480 176.094 -0.516 0.000 1.064 343 V CA 1.538 63.544 62.300 -0.491 0.000 1.066 343 V CB -0.737 30.650 31.823 -0.727 0.000 0.667 343 V HN 0.012 nan 8.190 nan 0.000 0.461 344 F N 1.785 121.590 119.950 -0.241 0.000 2.039 344 F HA 0.089 4.615 4.527 -0.000 0.000 0.294 344 F C 0.633 176.480 175.800 0.079 0.000 1.130 344 F CA 1.895 59.775 58.000 -0.201 0.000 1.189 344 F CB -2.379 36.298 39.000 -0.540 0.000 0.983 344 F HN 0.245 nan 8.300 nan 0.000 0.471 345 P HA -0.195 nan 4.420 nan 0.000 0.218 345 P C 1.390 178.890 177.300 0.334 0.000 1.149 345 P CA 1.709 64.977 63.100 0.280 0.000 0.817 345 P CB -0.270 31.550 31.700 0.199 0.000 0.785 346 Y N -0.135 120.184 120.300 0.033 0.000 2.181 346 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 346 Y C 2.495 178.434 175.900 0.064 0.000 1.146 346 Y CA 0.124 58.205 58.100 -0.033 0.000 1.164 346 Y CB -1.522 36.690 38.460 -0.413 0.000 0.982 346 Y HN -0.115 nan 8.280 nan 0.000 0.515 347 I N -0.900 119.761 120.570 0.152 0.000 2.546 347 I HA -0.156 4.014 4.170 -0.000 0.000 0.255 347 I C 2.109 178.394 176.117 0.281 0.000 1.163 347 I CA 0.772 62.186 61.300 0.191 0.000 1.457 347 I CB -0.456 37.651 38.000 0.177 0.000 1.092 347 I HN -0.090 nan 8.210 nan 0.000 0.434 348 V N -0.069 120.029 119.914 0.308 0.000 2.332 348 V HA -0.339 3.780 4.120 -0.000 0.000 0.248 348 V C 2.270 178.508 176.094 0.240 0.000 1.055 348 V CA 2.245 64.698 62.300 0.254 0.000 1.038 348 V CB -1.129 30.830 31.823 0.226 0.000 0.651 348 V HN 0.515 nan 8.190 nan 0.000 0.450 349 Y N 1.344 121.757 120.300 0.188 0.000 2.128 349 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 349 Y C 2.428 178.471 175.900 0.239 0.000 1.154 349 Y CA 1.741 59.950 58.100 0.182 0.000 1.149 349 Y CB -0.597 37.967 38.460 0.173 0.000 0.976 349 Y HN 0.160 nan 8.280 nan 0.000 0.505 350 A N -0.093 123.038 122.820 0.519 0.000 1.940 350 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 350 A C 2.091 179.856 177.584 0.302 0.000 1.176 350 A CA 2.041 54.352 52.037 0.457 0.000 0.631 350 A CB -0.742 18.460 19.000 0.338 0.000 0.814 350 A HN 0.681 nan 8.150 nan 0.000 0.446 351 Q N -0.480 119.449 119.800 0.215 0.000 2.046 351 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 351 Q C 2.102 178.180 176.000 0.130 0.000 0.975 351 Q CA 1.417 57.310 55.803 0.150 0.000 0.836 351 Q CB -0.335 28.485 28.738 0.136 0.000 0.896 351 Q HN 0.676 nan 8.270 nan 0.000 0.428 352 L N -0.307 120.978 121.223 0.102 0.000 2.042 352 L HA -0.214 4.125 4.340 -0.000 0.000 0.210 352 L C 2.328 179.272 176.870 0.124 0.000 1.076 352 L CA 1.040 55.925 54.840 0.074 0.000 0.749 352 L CB -0.470 41.584 42.059 -0.008 0.000 0.893 352 L HN 0.232 nan 8.230 nan 0.000 0.432 353 F N 0.821 120.759 119.950 -0.021 0.000 2.126 353 F HA -0.238 4.288 4.527 -0.000 0.000 0.299 353 F C 2.418 178.278 175.800 0.100 0.000 1.096 353 F CA 1.167 59.184 58.000 0.028 0.000 1.255 353 F CB -0.451 38.593 39.000 0.075 0.000 0.997 353 F HN 0.008 nan 8.300 nan 0.000 0.479 354 A N 0.134 123.000 122.820 0.076 0.000 1.877 354 A HA -0.150 4.169 4.320 -0.000 0.000 0.216 354 A C 2.141 179.707 177.584 -0.030 0.000 1.186 354 A CA 1.663 53.693 52.037 -0.012 0.000 0.620 354 A CB -1.303 17.739 19.000 0.070 0.000 0.822 354 A HN 0.467 nan 8.150 nan 0.000 0.443 355 L N -0.188 121.047 121.223 0.019 0.000 2.017 355 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 355 L C 2.255 179.120 176.870 -0.008 0.000 1.073 355 L CA 1.819 56.666 54.840 0.011 0.000 0.745 355 L CB -0.488 41.598 42.059 0.045 0.000 0.894 355 L HN 0.395 nan 8.230 nan 0.000 0.432 356 L N -1.374 119.858 121.223 0.014 0.000 2.156 356 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 356 L C 2.261 179.125 176.870 -0.011 0.000 1.095 356 L CA 1.352 56.215 54.840 0.038 0.000 0.770 356 L CB -0.876 41.244 42.059 0.101 0.000 0.914 356 L HN 0.274 nan 8.230 nan 0.000 0.439 357 T N -1.488 113.005 114.554 -0.103 0.000 2.821 357 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 357 T C 2.161 176.801 174.700 -0.099 0.000 1.046 357 T CA 1.524 63.542 62.100 -0.135 0.000 1.139 357 T CB -0.047 68.661 68.868 -0.266 0.000 0.871 357 T HN 0.241 nan 8.240 nan 0.000 0.454 358 S N 0.807 116.457 115.700 -0.084 0.000 2.370 358 S HA -0.034 4.436 4.470 -0.000 0.000 0.226 358 S C 1.987 176.548 174.600 -0.064 0.000 1.033 358 S CA 0.960 59.116 58.200 -0.074 0.000 1.011 358 S CB -0.475 62.684 63.200 -0.068 0.000 0.852 358 S HN 0.415 nan 8.310 nan 0.000 0.457 359 L N 1.027 122.222 121.223 -0.047 0.000 2.093 359 L HA -0.077 4.262 4.340 -0.000 0.000 0.208 359 L C 2.677 179.542 176.870 -0.007 0.000 1.085 359 L CA 1.538 56.360 54.840 -0.029 0.000 0.755 359 L CB -0.475 41.574 42.059 -0.016 0.000 0.904 359 L HN 0.350 nan 8.230 nan 0.000 0.435 360 K N 0.444 120.837 120.400 -0.011 0.000 2.032 360 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 360 K C 1.757 178.327 176.600 -0.050 0.000 1.048 360 K CA 1.947 58.222 56.287 -0.021 0.000 0.927 360 K CB -0.042 32.429 32.500 -0.047 0.000 0.712 360 K HN 0.322 nan 8.250 nan 0.000 0.441 361 V N -1.343 118.526 119.914 -0.074 0.000 3.573 361 V HA 0.090 4.210 4.120 -0.000 0.000 0.270 361 V C -0.216 175.843 176.094 -0.058 0.000 1.221 361 V CA 0.720 62.972 62.300 -0.079 0.000 1.163 361 V CB -0.841 30.922 31.823 -0.100 0.000 0.847 361 V HN 0.449 nan 8.190 nan 0.000 0.468 362 E N -0.382 119.790 120.200 -0.046 0.000 2.694 362 E HA -0.221 4.129 4.350 -0.000 0.000 0.272 362 E C 0.103 176.673 176.600 -0.050 0.000 1.040 362 E CA 0.692 57.069 56.400 -0.039 0.000 0.809 362 E CB -1.768 27.915 29.700 -0.029 0.000 1.389 362 E HN 0.774 nan 8.360 nan 0.000 0.413 363 N N 1.220 119.882 118.700 -0.063 0.000 2.463 363 N HA 0.188 4.928 4.740 -0.000 0.000 0.270 363 N C -0.544 174.920 175.510 -0.077 0.000 1.205 363 N CA -0.127 52.877 53.050 -0.076 0.000 0.974 363 N CB 0.787 39.219 38.487 -0.092 0.000 1.197 363 N HN 0.016 nan 8.380 nan 0.000 0.504 364 K N 2.631 122.980 120.400 -0.085 0.000 2.299 364 K HA 0.248 4.568 4.320 -0.000 0.000 0.268 364 K C -1.780 174.764 176.600 -0.093 0.000 1.075 364 K CA -1.553 54.686 56.287 -0.080 0.000 0.936 364 K CB 1.488 33.947 32.500 -0.067 0.000 1.228 364 K HN 0.418 nan 8.250 nan 0.000 0.454 365 P HA -0.207 nan 4.420 nan 0.000 0.216 365 P C 0.342 177.611 177.300 -0.051 0.000 1.150 365 P CA 1.292 64.347 63.100 -0.074 0.000 0.843 365 P CB 0.307 31.976 31.700 -0.052 0.000 0.787 366 D N -1.371 119.011 120.400 -0.029 0.000 2.219 366 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 366 D C 0.771 177.093 176.300 0.036 0.000 0.970 366 D CA 1.442 55.453 54.000 0.019 0.000 0.851 366 D CB -0.495 40.310 40.800 0.010 0.000 0.943 366 D HN 0.280 nan 8.370 nan 0.000 0.488 367 T N -2.113 112.417 114.554 -0.039 0.000 3.418 367 T HA 0.285 4.635 4.350 -0.000 0.000 0.315 367 T C -2.462 172.127 174.700 -0.184 0.000 1.447 367 T CA -1.245 60.822 62.100 -0.055 0.000 1.641 367 T CB 1.860 70.722 68.868 -0.010 0.000 0.904 367 T HN -0.151 nan 8.240 nan 0.000 0.640 368 P HA 0.222 nan 4.420 nan 0.000 0.255 368 P C 0.274 177.337 177.300 -0.395 0.000 1.248 368 P CA -0.035 62.819 63.100 -0.410 0.000 0.807 368 P CB 0.387 31.770 31.700 -0.528 0.000 1.150 369 S N 1.824 117.303 115.700 -0.370 0.000 2.269 369 S HA 0.360 4.830 4.470 -0.000 0.000 0.194 369 S C -1.491 173.060 174.600 -0.082 0.000 1.547 369 S CA -1.558 56.526 58.200 -0.193 0.000 1.186 369 S CB 0.399 63.532 63.200 -0.111 0.000 1.069 369 S HN -0.038 nan 8.310 nan 0.000 0.473 370 P HA -0.042 nan 4.420 nan 0.000 0.226 370 P C 1.380 178.670 177.300 -0.017 0.000 1.153 370 P CA 0.886 63.962 63.100 -0.040 0.000 0.777 370 P CB -0.373 31.302 31.700 -0.043 0.000 0.794 371 T N -4.745 109.801 114.554 -0.013 0.000 3.055 371 T HA 0.190 4.540 4.350 -0.000 0.000 0.265 371 T C 1.672 176.382 174.700 0.017 0.000 1.111 371 T CA 0.763 62.865 62.100 0.002 0.000 1.118 371 T CB -1.192 67.679 68.868 0.005 0.000 0.909 371 T HN 0.220 nan 8.240 nan 0.000 0.501 372 G N 1.395 110.210 108.800 0.026 0.000 2.168 372 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.257 372 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.257 372 G C 0.921 175.858 174.900 0.062 0.000 0.997 372 G CA 1.072 46.202 45.100 0.050 0.000 0.708 372 G HN 0.978 nan 8.290 nan 0.000 0.520 373 T N -3.004 111.585 114.554 0.059 0.000 3.081 373 T HA 0.505 4.855 4.350 -0.000 0.000 0.255 373 T C 0.724 175.477 174.700 0.088 0.000 1.113 373 T CA 0.804 62.941 62.100 0.061 0.000 1.082 373 T CB 0.700 69.596 68.868 0.047 0.000 0.939 373 T HN 0.808 nan 8.240 nan 0.000 0.506 374 V N 1.782 121.777 119.914 0.136 0.000 2.823 374 V HA 0.590 4.710 4.120 -0.000 0.000 0.312 374 V C -0.875 175.416 176.094 0.329 0.000 1.072 374 V CA -1.234 61.196 62.300 0.215 0.000 0.937 374 V CB 2.000 33.997 31.823 0.290 0.000 1.013 374 V HN 0.329 nan 8.190 nan 0.000 0.430 375 N N 1.296 120.101 118.700 0.175 0.000 2.329 375 N HA 0.377 5.117 4.740 -0.000 0.000 0.282 375 N C 0.580 175.848 175.510 -0.404 0.000 1.198 375 N CA -0.818 52.268 53.050 0.059 0.000 0.790 375 N CB 3.048 41.550 38.487 0.026 0.000 1.579 375 N HN 0.650 nan 8.380 nan 0.000 0.475 376 R N 0.446 120.665 120.500 -0.469 0.000 2.096 376 R HA -0.039 4.301 4.340 -0.000 0.000 0.240 376 R C 0.014 176.127 176.300 -0.313 0.000 1.139 376 R CA 1.361 57.132 56.100 -0.550 0.000 0.952 376 R CB 0.024 30.187 30.300 -0.229 0.000 0.854 376 R HN 0.353 nan 8.270 nan 0.000 0.436 377 V N 1.523 121.333 119.914 -0.172 0.000 2.384 377 V HA 0.186 4.306 4.120 -0.000 0.000 0.287 377 V C -0.074 175.968 176.094 -0.087 0.000 1.020 377 V CA -0.709 61.524 62.300 -0.112 0.000 0.850 377 V CB 1.543 33.327 31.823 -0.065 0.000 0.987 377 V HN 0.051 nan 8.190 nan 0.000 0.436 378 V N 6.098 125.963 119.914 -0.081 0.000 2.720 378 V HA 0.094 4.213 4.120 -0.000 0.000 0.307 378 V C 0.139 176.216 176.094 -0.028 0.000 1.071 378 V CA 0.453 62.721 62.300 -0.053 0.000 1.199 378 V CB 1.141 32.938 31.823 -0.044 0.000 0.900 378 V HN 0.929 nan 8.190 nan 0.000 0.494 379 Q N 4.086 123.880 119.800 -0.011 0.000 2.301 379 Q HA 0.524 4.864 4.340 -0.000 0.000 0.267 379 Q C 0.917 176.921 176.000 0.006 0.000 1.035 379 Q CA 0.100 55.903 55.803 -0.000 0.000 0.856 379 Q CB 1.610 30.354 28.738 0.010 0.000 1.337 379 Q HN 1.261 nan 8.270 nan 0.000 0.450 380 G N 0.277 109.080 108.800 0.005 0.000 2.162 380 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 380 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 380 G C 0.055 174.959 174.900 0.007 0.000 0.976 380 G CA 0.285 45.391 45.100 0.010 0.000 0.655 380 G HN 0.380 nan 8.290 nan 0.000 0.533 381 V N 2.589 122.501 119.914 -0.003 0.000 2.470 381 V HA 0.393 4.512 4.120 -0.000 0.000 0.276 381 V C 0.681 176.751 176.094 -0.039 0.000 1.040 381 V CA -0.374 61.921 62.300 -0.009 0.000 1.008 381 V CB 1.091 32.908 31.823 -0.010 0.000 0.990 381 V HN 0.251 nan 8.190 nan 0.000 0.477 382 I N 6.094 126.625 120.570 -0.066 0.000 2.377 382 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 382 I C -0.041 175.899 176.117 -0.296 0.000 0.987 382 I CA -0.899 60.289 61.300 -0.187 0.000 1.185 382 I CB 1.618 39.472 38.000 -0.243 0.000 1.341 382 I HN 0.325 nan 8.210 nan 0.000 0.455 383 I N 5.853 126.263 120.570 -0.266 0.000 2.315 383 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 383 I C 0.496 176.441 176.117 -0.288 0.000 1.006 383 I CA -0.358 60.825 61.300 -0.194 0.000 1.265 383 I CB 0.239 38.197 38.000 -0.071 0.000 1.387 383 I HN 0.383 nan 8.210 nan 0.000 0.475 384 H N 3.702 122.801 119.070 0.047 0.000 2.502 384 H HA 0.387 4.942 4.556 -0.000 0.000 0.338 384 H C 0.394 175.768 175.328 0.077 0.000 1.155 384 H CA -0.415 55.666 56.048 0.055 0.000 1.237 384 H CB 1.150 30.947 29.762 0.058 0.000 1.534 384 H HN 0.694 nan 8.280 nan 0.000 0.523 385 E N 2.165 122.478 120.200 0.188 0.000 2.344 385 E HA 0.114 4.463 4.350 -0.000 0.000 0.270 385 E C -1.088 175.624 176.600 0.186 0.000 1.021 385 E CA -0.308 56.179 56.400 0.146 0.000 0.887 385 E CB 0.451 30.204 29.700 0.089 0.000 0.997 385 E HN 0.518 nan 8.360 nan 0.000 0.429 386 Y N 1.359 121.690 120.300 0.052 0.000 2.342 386 Y HA 0.537 5.087 4.550 -0.000 0.000 0.334 386 Y C 0.437 176.353 175.900 0.028 0.000 1.067 386 Y CA 0.061 58.186 58.100 0.042 0.000 1.128 386 Y CB 0.926 39.410 38.460 0.040 0.000 1.200 386 Y HN 0.835 nan 8.280 nan 0.000 0.464 387 Q N 0.000 119.418 119.800 -0.637 0.000 2.315 387 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 387 Q CA 0.000 55.514 55.803 -0.481 0.000 1.022 387 Q CB 0.000 28.594 28.738 -0.241 0.000 1.108 387 Q HN 0.000 nan 8.270 nan 0.000 0.481