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 2anh_1_A DATA FIRST_RESID 4 DATA SEQUENCE MPVLENRAAQ GDITAPGGAR RLTGDQTAAL RDSLSDKPAK NIILLIGDGM DATA SEQUENCE GDSEITAARN YAEGAGGFFK GIDALPLTGQ YTHYALNKKT GKPDYVTDSA DATA SEQUENCE ASATAWSTGV KTYNGALGVD IHEKDHPTIL EMAKAAGLAT GNVSTAELQH DATA SEQUENCE ATPAALVAHV TSRKcYGPSA TSEKcPGNAL EKGGKGSITE QLLNARADVT DATA SEQUENCE LGGGAKTFAE TATAGEWQGK TLREQAQARG YQLVSDAASL NSVTEANQQK DATA SEQUENCE PLLGLFADGN MPVRWLGPKA TYHGNIDKPA VTcTPNPQRN DSVPTLAQMT DATA SEQUENCE DKAIELLSKN EKGFFLQVEG ASIDKQDHAA NPcGQIGETV DLDEAVQRAL DATA SEQUENCE EFAKKEGNTL VIVTADHAHA SQIVAPDTKA PGLTQALNTK DGAVMVMSYG DATA SEQUENCE NSEEDSQEHT GSQLRIAAYG PHAANVVGLT DQTDLFYTMK AALGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.457 176.300 0.262 0.000 1.140 4 M CA 0.000 55.345 55.300 0.075 0.000 0.988 4 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 5 P HA 0.440 nan 4.420 nan 0.000 0.284 5 P C -0.731 176.679 177.300 0.183 0.000 1.253 5 P CA -0.509 62.688 63.100 0.162 0.000 0.800 5 P CB 1.289 33.039 31.700 0.083 0.000 0.961 6 V N 1.138 121.059 119.914 0.011 0.000 2.716 6 V HA 0.382 4.502 4.120 -0.001 0.000 0.304 6 V C 0.297 176.401 176.094 0.018 0.000 1.053 6 V CA -1.075 61.170 62.300 -0.090 0.000 0.984 6 V CB 0.879 32.526 31.823 -0.292 0.000 1.021 6 V HN 0.310 nan 8.190 nan 0.000 0.467 7 L N 4.333 125.601 121.223 0.074 0.000 2.536 7 L HA 0.176 4.516 4.340 -0.001 0.000 0.282 7 L C 1.919 178.868 176.870 0.133 0.000 1.147 7 L CA -0.139 54.758 54.840 0.096 0.000 0.936 7 L CB 0.104 42.255 42.059 0.154 0.000 1.279 7 L HN 0.967 nan 8.230 nan 0.000 0.461 8 E N 2.119 122.338 120.200 0.032 0.000 2.118 8 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 8 E C 0.273 176.848 176.600 -0.043 0.000 0.992 8 E CA 1.042 57.462 56.400 0.032 0.000 0.804 8 E CB -0.000 29.696 29.700 -0.007 0.000 0.741 8 E HN 0.613 nan 8.360 nan 0.000 0.458 9 N N -0.362 118.152 118.700 -0.311 0.000 2.648 9 N HA 0.140 4.880 4.740 -0.001 0.000 0.272 9 N C -1.156 173.859 175.510 -0.824 0.000 1.118 9 N CA -0.289 52.371 53.050 -0.650 0.000 0.973 9 N CB 1.238 39.555 38.487 -0.284 0.000 1.565 9 N HN -0.021 nan 8.380 nan 0.000 0.542 10 R N 1.408 121.000 120.500 -1.513 0.000 2.727 10 R HA 0.363 4.703 4.340 -0.001 0.000 0.410 10 R C -0.233 175.830 176.300 -0.396 0.000 1.101 10 R CA -0.354 55.293 56.100 -0.755 0.000 1.045 10 R CB 0.947 30.965 30.300 -0.469 0.000 1.380 10 R HN 0.472 nan 8.270 nan 0.000 0.587 11 A N 0.736 123.368 122.820 -0.314 0.000 2.286 11 A HA 0.688 5.007 4.320 -0.001 0.000 0.286 11 A C 0.308 177.844 177.584 -0.080 0.000 1.097 11 A CA -0.431 51.558 52.037 -0.080 0.000 0.821 11 A CB 0.577 19.563 19.000 -0.024 0.000 1.076 11 A HN 0.382 nan 8.150 nan 0.000 0.490 12 A N 0.762 123.557 122.820 -0.041 0.000 2.580 12 A HA 0.182 4.502 4.320 -0.001 0.000 0.244 12 A C 0.999 178.555 177.584 -0.046 0.000 1.045 12 A CA 0.096 52.110 52.037 -0.039 0.000 0.761 12 A CB 0.040 19.024 19.000 -0.027 0.000 0.962 12 A HN 0.793 nan 8.150 nan 0.000 0.512 13 Q N 1.615 121.386 119.800 -0.048 0.000 2.297 13 Q HA 0.039 4.379 4.340 -0.001 0.000 0.204 13 Q C 1.140 177.119 176.000 -0.035 0.000 0.962 13 Q CA 1.461 57.235 55.803 -0.048 0.000 0.879 13 Q CB 0.013 28.722 28.738 -0.048 0.000 0.947 13 Q HN 0.953 nan 8.270 nan 0.000 0.462 14 G N -0.341 108.441 108.800 -0.030 0.000 3.100 14 G HA2 0.090 4.050 3.960 -0.001 0.000 0.174 14 G HA3 0.090 4.050 3.960 -0.001 0.000 0.174 14 G C -1.439 173.448 174.900 -0.021 0.000 1.136 14 G CA -0.481 44.604 45.100 -0.024 0.000 0.881 14 G HN 0.018 nan 8.290 nan 0.000 0.616 15 D N 1.356 121.744 120.400 -0.019 0.000 2.346 15 D HA 0.121 4.761 4.640 -0.001 0.000 0.260 15 D C 2.026 178.315 176.300 -0.017 0.000 1.252 15 D CA -0.412 53.578 54.000 -0.017 0.000 0.895 15 D CB 0.483 41.274 40.800 -0.015 0.000 1.097 15 D HN 0.409 nan 8.370 nan 0.000 0.489 16 I N 1.303 121.863 120.570 -0.018 0.000 2.700 16 I HA -0.168 4.002 4.170 -0.001 0.000 0.261 16 I C 1.467 177.575 176.117 -0.014 0.000 1.219 16 I CA 1.228 62.518 61.300 -0.016 0.000 1.463 16 I CB -0.578 37.412 38.000 -0.017 0.000 1.092 16 I HN 0.303 nan 8.210 nan 0.000 0.452 17 T N -1.175 113.371 114.554 -0.014 0.000 3.081 17 T HA 0.467 4.817 4.350 -0.001 0.000 0.255 17 T C 0.885 175.578 174.700 -0.011 0.000 1.113 17 T CA 0.199 62.292 62.100 -0.012 0.000 1.082 17 T CB -0.191 68.670 68.868 -0.012 0.000 0.939 17 T HN 0.426 nan 8.240 nan 0.000 0.506 18 A N 2.211 125.023 122.820 -0.012 0.000 2.282 18 A HA 0.703 5.023 4.320 -0.001 0.000 0.319 18 A C -2.688 174.889 177.584 -0.011 0.000 1.121 18 A CA -2.130 49.900 52.037 -0.011 0.000 0.836 18 A CB 0.241 19.234 19.000 -0.012 0.000 1.146 18 A HN 0.192 nan 8.150 nan 0.000 0.494 19 P HA 0.284 nan 4.420 nan 0.000 0.263 19 P C 0.948 178.241 177.300 -0.012 0.000 1.195 19 P CA 1.835 64.929 63.100 -0.010 0.000 0.762 19 P CB 0.645 32.340 31.700 -0.009 0.000 0.799 20 G N 3.012 111.805 108.800 -0.012 0.000 2.184 20 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.264 20 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.264 20 G C 1.240 176.130 174.900 -0.018 0.000 0.975 20 G CA 0.321 45.412 45.100 -0.015 0.000 0.642 20 G HN 0.727 nan 8.290 nan 0.000 0.536 21 G N 0.154 108.944 108.800 -0.017 0.000 2.484 21 G HA2 0.337 4.296 3.960 -0.001 0.000 0.218 21 G HA3 0.337 4.296 3.960 -0.001 0.000 0.218 21 G C 1.580 176.467 174.900 -0.021 0.000 1.130 21 G CA 1.831 46.919 45.100 -0.019 0.000 0.784 21 G HN 1.563 nan 8.290 nan 0.000 0.543 22 A N -0.021 122.788 122.820 -0.019 0.000 2.275 22 A HA 0.401 4.720 4.320 -0.001 0.000 0.212 22 A C 1.297 178.868 177.584 -0.021 0.000 1.201 22 A CA -0.446 51.579 52.037 -0.019 0.000 0.843 22 A CB 0.012 19.004 19.000 -0.014 0.000 0.873 22 A HN 0.296 nan 8.150 nan 0.000 0.492 23 R N -0.219 120.267 120.500 -0.024 0.000 2.679 23 R HA 0.228 4.568 4.340 -0.001 0.000 0.268 23 R C 0.673 176.950 176.300 -0.039 0.000 1.044 23 R CA 0.144 56.228 56.100 -0.027 0.000 1.105 23 R CB 0.398 30.682 30.300 -0.027 0.000 0.989 23 R HN 0.348 nan 8.270 nan 0.000 0.447 24 R N 1.342 121.816 120.500 -0.043 0.000 2.279 24 R HA 0.218 4.558 4.340 -0.001 0.000 0.195 24 R C 0.165 176.414 176.300 -0.084 0.000 0.905 24 R CA 0.134 56.192 56.100 -0.070 0.000 1.044 24 R CB 0.402 30.669 30.300 -0.055 0.000 1.056 24 R HN 0.377 nan 8.270 nan 0.000 0.535 25 L N 0.512 121.701 121.223 -0.056 0.000 2.360 25 L HA 0.289 4.628 4.340 -0.001 0.000 0.271 25 L C 1.103 177.944 176.870 -0.048 0.000 1.057 25 L CA -0.204 54.605 54.840 -0.052 0.000 0.803 25 L CB 1.738 43.778 42.059 -0.033 0.000 1.207 25 L HN 0.093 nan 8.230 nan 0.000 0.445 26 T N -2.937 111.589 114.554 -0.047 0.000 3.043 26 T HA 0.471 4.821 4.350 -0.001 0.000 0.272 26 T C 0.379 175.061 174.700 -0.029 0.000 0.990 26 T CA 0.158 62.234 62.100 -0.039 0.000 0.897 26 T CB 0.694 69.535 68.868 -0.045 0.000 1.111 26 T HN 0.813 nan 8.240 nan 0.000 0.529 27 G N 0.536 109.320 108.800 -0.026 0.000 2.428 27 G HA2 0.431 4.390 3.960 -0.001 0.000 0.305 27 G HA3 0.431 4.390 3.960 -0.001 0.000 0.305 27 G C -2.174 172.717 174.900 -0.016 0.000 1.260 27 G CA -0.703 44.385 45.100 -0.019 0.000 0.853 27 G HN 0.228 nan 8.290 nan 0.000 0.480 28 D N -0.499 119.894 120.400 -0.012 0.000 2.304 28 D HA 0.441 5.081 4.640 -0.001 0.000 0.250 28 D C 1.011 177.307 176.300 -0.007 0.000 1.107 28 D CA -0.245 53.750 54.000 -0.008 0.000 0.885 28 D CB 1.081 41.878 40.800 -0.006 0.000 1.192 28 D HN 0.146 nan 8.370 nan 0.000 0.436 29 Q N 2.011 121.809 119.800 -0.004 0.000 2.360 29 Q HA 0.013 4.353 4.340 -0.001 0.000 0.202 29 Q C 1.590 177.591 176.000 0.002 0.000 0.915 29 Q CA 0.293 56.096 55.803 -0.001 0.000 0.943 29 Q CB 0.140 28.879 28.738 0.002 0.000 1.064 29 Q HN 0.577 nan 8.270 nan 0.000 0.511 30 T N 1.533 116.087 114.554 0.001 0.000 2.635 30 T HA -0.216 4.134 4.350 -0.001 0.000 0.267 30 T C 1.871 176.571 174.700 0.000 0.000 1.040 30 T CA 1.919 64.019 62.100 0.001 0.000 1.156 30 T CB -0.190 68.677 68.868 -0.001 0.000 0.863 30 T HN 0.447 nan 8.240 nan 0.000 0.430 31 A N 1.431 124.251 122.820 -0.001 0.000 1.908 31 A HA 0.092 4.411 4.320 -0.001 0.000 0.218 31 A C 2.661 180.246 177.584 0.002 0.000 1.181 31 A CA 2.044 54.080 52.037 -0.001 0.000 0.627 31 A CB -1.178 17.821 19.000 -0.002 0.000 0.818 31 A HN 0.538 nan 8.150 nan 0.000 0.445 32 A N -1.030 121.794 122.820 0.005 0.000 1.933 32 A HA 0.003 4.322 4.320 -0.001 0.000 0.218 32 A C 2.087 179.681 177.584 0.017 0.000 1.175 32 A CA 1.685 53.729 52.037 0.013 0.000 0.628 32 A CB -0.497 18.512 19.000 0.015 0.000 0.814 32 A HN 0.444 nan 8.150 nan 0.000 0.444 33 L N -0.268 120.962 121.223 0.012 0.000 2.056 33 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 33 L C 2.576 179.447 176.870 0.000 0.000 1.078 33 L CA 1.619 56.465 54.840 0.011 0.000 0.749 33 L CB -0.563 41.502 42.059 0.009 0.000 0.901 33 L HN 0.322 nan 8.230 nan 0.000 0.433 34 R N -0.415 120.083 120.500 -0.003 0.000 2.103 34 R HA -0.175 4.165 4.340 -0.001 0.000 0.242 34 R C 1.469 177.760 176.300 -0.015 0.000 1.142 34 R CA 1.556 57.650 56.100 -0.010 0.000 0.960 34 R CB -0.544 29.751 30.300 -0.009 0.000 0.858 34 R HN 0.430 nan 8.270 nan 0.000 0.439 35 D N -0.308 120.088 120.400 -0.007 0.000 2.371 35 D HA -0.016 4.624 4.640 -0.001 0.000 0.221 35 D C 1.042 177.333 176.300 -0.015 0.000 0.986 35 D CA 0.765 54.760 54.000 -0.009 0.000 0.899 35 D CB 0.227 41.029 40.800 0.004 0.000 0.902 35 D HN 0.056 nan 8.370 nan 0.000 0.530 36 S N -0.270 115.422 115.700 -0.014 0.000 2.548 36 S HA 0.157 4.626 4.470 -0.001 0.000 0.215 36 S C 0.896 175.452 174.600 -0.072 0.000 0.976 36 S CA -0.195 57.987 58.200 -0.030 0.000 0.908 36 S CB 0.642 63.849 63.200 0.011 0.000 0.781 36 S HN 0.179 nan 8.310 nan 0.000 0.519 37 L N 1.928 123.113 121.223 -0.063 0.000 2.265 37 L HA 0.547 4.886 4.340 -0.001 0.000 0.288 37 L C 0.021 176.829 176.870 -0.104 0.000 1.058 37 L CA -0.262 54.529 54.840 -0.081 0.000 0.809 37 L CB 1.333 43.356 42.059 -0.059 0.000 1.179 37 L HN 0.000 nan 8.230 nan 0.000 0.429 38 S N 0.978 116.590 115.700 -0.147 0.000 2.603 38 S HA 0.263 4.732 4.470 -0.001 0.000 0.274 38 S C -0.322 174.110 174.600 -0.279 0.000 1.168 38 S CA -0.814 57.287 58.200 -0.165 0.000 0.963 38 S CB 1.194 64.310 63.200 -0.141 0.000 1.078 38 S HN 0.711 nan 8.310 nan 0.000 0.477 39 D N 3.004 123.237 120.400 -0.278 0.000 2.340 39 D HA 0.086 4.726 4.640 -0.001 0.000 0.217 39 D C 0.610 176.768 176.300 -0.237 0.000 1.081 39 D CA -0.233 53.494 54.000 -0.455 0.000 0.842 39 D CB -0.171 40.476 40.800 -0.256 0.000 0.934 39 D HN 0.704 nan 8.370 nan 0.000 0.511 40 K N 0.397 120.731 120.400 -0.110 0.000 2.397 40 K HA 0.219 4.539 4.320 -0.001 0.000 0.265 40 K C -2.520 174.170 176.600 0.150 0.000 0.982 40 K CA -1.210 55.083 56.287 0.011 0.000 0.931 40 K CB -0.284 32.206 32.500 -0.016 0.000 0.943 40 K HN -0.143 nan 8.250 nan 0.000 0.501 41 P HA 0.057 nan 4.420 nan 0.000 0.275 41 P C -1.236 176.101 177.300 0.062 0.000 1.228 41 P CA -0.328 62.839 63.100 0.111 0.000 0.786 41 P CB 1.117 32.839 31.700 0.038 0.000 0.927 42 A N 2.675 125.506 122.820 0.018 0.000 2.289 42 A HA 0.229 4.549 4.320 -0.001 0.000 0.298 42 A C 1.309 178.866 177.584 -0.044 0.000 1.208 42 A CA -0.393 51.636 52.037 -0.013 0.000 0.845 42 A CB 0.128 19.111 19.000 -0.029 0.000 1.125 42 A HN 0.603 nan 8.150 nan 0.000 0.517 43 K N 2.038 122.411 120.400 -0.045 0.000 2.116 43 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 43 K C 0.044 176.580 176.600 -0.107 0.000 1.052 43 K CA 0.995 57.255 56.287 -0.045 0.000 0.952 43 K CB -0.023 32.468 32.500 -0.016 0.000 0.729 43 K HN 0.826 nan 8.250 nan 0.000 0.446 44 N N -0.097 118.492 118.700 -0.185 0.000 2.380 44 N HA 0.384 5.124 4.740 -0.001 0.000 0.290 44 N C -1.110 174.215 175.510 -0.309 0.000 1.236 44 N CA -0.548 52.241 53.050 -0.434 0.000 0.780 44 N CB 2.084 40.059 38.487 -0.854 0.000 1.438 44 N HN -0.034 nan 8.380 nan 0.000 0.491 45 I N 1.344 121.701 120.570 -0.355 0.000 2.571 45 I HA 0.380 4.550 4.170 -0.001 0.000 0.289 45 I C -0.927 175.049 176.117 -0.235 0.000 1.115 45 I CA -0.447 60.753 61.300 -0.167 0.000 1.045 45 I CB 2.191 40.203 38.000 0.020 0.000 1.238 45 I HN 0.286 nan 8.210 nan 0.000 0.424 46 I N 6.882 127.364 120.570 -0.146 0.000 2.382 46 I HA 0.296 4.466 4.170 -0.001 0.000 0.285 46 I C -0.865 175.166 176.117 -0.143 0.000 1.007 46 I CA -0.705 60.513 61.300 -0.137 0.000 1.142 46 I CB 1.731 39.720 38.000 -0.018 0.000 1.289 46 I HN 0.280 nan 8.210 nan 0.000 0.453 47 L N 8.363 129.453 121.223 -0.222 0.000 2.265 47 L HA 0.474 4.814 4.340 -0.001 0.000 0.289 47 L C -0.955 175.804 176.870 -0.184 0.000 1.033 47 L CA -0.210 54.520 54.840 -0.185 0.000 0.814 47 L CB 0.795 42.758 42.059 -0.161 0.000 1.203 47 L HN 0.366 nan 8.230 nan 0.000 0.423 48 L N 6.852 127.969 121.223 -0.176 0.000 2.280 48 L HA 0.465 4.805 4.340 -0.001 0.000 0.287 48 L C -0.368 176.379 176.870 -0.205 0.000 1.023 48 L CA -0.346 54.395 54.840 -0.164 0.000 0.819 48 L CB 1.460 43.434 42.059 -0.142 0.000 1.212 48 L HN 0.490 nan 8.230 nan 0.000 0.420 49 I N 2.697 123.154 120.570 -0.188 0.000 2.362 49 I HA 0.366 4.536 4.170 -0.001 0.000 0.289 49 I C 0.780 176.817 176.117 -0.134 0.000 0.994 49 I CA -0.295 60.881 61.300 -0.207 0.000 1.158 49 I CB 1.764 39.641 38.000 -0.204 0.000 1.315 49 I HN 0.573 nan 8.210 nan 0.000 0.451 50 G N 4.993 113.703 108.800 -0.150 0.000 2.356 50 G HA2 0.140 4.100 3.960 -0.001 0.000 0.312 50 G HA3 0.140 4.100 3.960 -0.001 0.000 0.312 50 G C -0.230 174.600 174.900 -0.117 0.000 1.096 50 G CA -0.336 44.685 45.100 -0.131 0.000 0.950 50 G HN 0.598 nan 8.290 nan 0.000 0.428 51 D N 2.105 122.465 120.400 -0.068 0.000 2.401 51 D HA 0.297 4.936 4.640 -0.001 0.000 0.254 51 D C 1.471 177.702 176.300 -0.114 0.000 1.192 51 D CA 1.404 55.364 54.000 -0.066 0.000 0.885 51 D CB 0.861 41.706 40.800 0.076 0.000 1.147 51 D HN 0.773 nan 8.370 nan 0.000 0.478 52 G N 4.224 112.837 108.800 -0.311 0.000 2.168 52 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.263 52 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.263 52 G C 0.724 175.589 174.900 -0.059 0.000 0.977 52 G CA 0.392 45.400 45.100 -0.155 0.000 0.659 52 G HN 0.580 nan 8.290 nan 0.000 0.533 53 M N 2.154 121.688 119.600 -0.110 0.000 3.442 53 M HA 0.430 4.910 4.480 -0.001 0.000 0.232 53 M C 1.120 177.391 176.300 -0.049 0.000 1.508 53 M CA 0.549 55.803 55.300 -0.076 0.000 1.647 53 M CB -0.709 31.826 32.600 -0.109 0.000 1.126 53 M HN 0.282 nan 8.290 nan 0.000 0.557 54 G N 1.362 110.162 108.800 0.001 0.000 2.588 54 G HA2 0.096 4.056 3.960 -0.001 0.000 0.281 54 G HA3 0.096 4.056 3.960 -0.001 0.000 0.281 54 G C 0.343 175.265 174.900 0.037 0.000 1.236 54 G CA -0.472 44.649 45.100 0.036 0.000 0.969 54 G HN 0.652 nan 8.290 nan 0.000 0.504 55 D N -0.513 119.918 120.400 0.051 0.000 2.158 55 D HA -0.199 4.440 4.640 -0.001 0.000 0.197 55 D C 2.464 178.794 176.300 0.050 0.000 0.995 55 D CA 1.788 55.817 54.000 0.049 0.000 0.846 55 D CB 0.086 40.918 40.800 0.053 0.000 0.941 55 D HN 0.319 nan 8.370 nan 0.000 0.456 56 S N 0.430 116.159 115.700 0.049 0.000 2.368 56 S HA -0.185 4.285 4.470 -0.001 0.000 0.225 56 S C 1.774 176.395 174.600 0.035 0.000 1.030 56 S CA 1.251 59.474 58.200 0.037 0.000 0.999 56 S CB 0.059 63.278 63.200 0.030 0.000 0.844 56 S HN 0.072 nan 8.310 nan 0.000 0.459 57 E N 1.003 121.224 120.200 0.034 0.000 2.106 57 E HA 0.042 4.391 4.350 -0.001 0.000 0.192 57 E C 1.888 178.522 176.600 0.057 0.000 0.984 57 E CA 1.057 57.473 56.400 0.027 0.000 0.806 57 E CB -0.264 29.437 29.700 0.002 0.000 0.750 57 E HN 0.605 nan 8.360 nan 0.000 0.458 58 I N 0.382 120.993 120.570 0.069 0.000 2.252 58 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 58 I C 1.986 178.219 176.117 0.193 0.000 1.102 58 I CA 1.281 62.668 61.300 0.144 0.000 1.385 58 I CB -0.457 37.609 38.000 0.109 0.000 1.064 58 I HN 0.107 nan 8.210 nan 0.000 0.414 59 T N 0.958 115.576 114.554 0.107 0.000 2.708 59 T HA -0.176 4.174 4.350 -0.001 0.000 0.266 59 T C 2.089 176.834 174.700 0.076 0.000 1.037 59 T CA 1.521 63.666 62.100 0.074 0.000 1.146 59 T CB -0.385 68.512 68.868 0.048 0.000 0.865 59 T HN 0.473 nan 8.240 nan 0.000 0.435 60 A N 1.388 124.257 122.820 0.081 0.000 1.933 60 A HA 0.176 4.496 4.320 -0.001 0.000 0.218 60 A C 2.630 180.305 177.584 0.151 0.000 1.175 60 A CA 1.800 53.891 52.037 0.090 0.000 0.628 60 A CB -1.038 17.995 19.000 0.055 0.000 0.814 60 A HN 0.517 nan 8.150 nan 0.000 0.444 61 A N -0.437 122.499 122.820 0.193 0.000 1.898 61 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 61 A C 2.259 180.015 177.584 0.287 0.000 1.181 61 A CA 1.563 53.786 52.037 0.311 0.000 0.620 61 A CB -0.481 18.755 19.000 0.394 0.000 0.819 61 A HN 0.540 nan 8.150 nan 0.000 0.442 62 R N -0.250 120.276 120.500 0.043 0.000 2.070 62 R HA -0.174 4.165 4.340 -0.001 0.000 0.233 62 R C 1.898 178.087 176.300 -0.185 0.000 1.137 62 R CA 1.786 57.591 56.100 -0.492 0.000 0.945 62 R CB -0.390 29.625 30.300 -0.476 0.000 0.845 62 R HN 0.496 nan 8.270 nan 0.000 0.430 63 N N 0.061 118.740 118.700 -0.034 0.000 2.037 63 N HA -0.248 4.492 4.740 -0.001 0.000 0.196 63 N C 1.525 177.068 175.510 0.054 0.000 1.034 63 N CA 1.721 54.778 53.050 0.010 0.000 0.861 63 N CB -0.740 37.778 38.487 0.051 0.000 1.039 63 N HN 0.326 nan 8.380 nan 0.000 0.427 64 Y N 0.822 121.141 120.300 0.031 0.000 2.109 64 Y HA -0.015 4.535 4.550 -0.000 0.000 0.285 64 Y C 2.238 178.188 175.900 0.084 0.000 1.131 64 Y CA 1.978 60.121 58.100 0.072 0.000 1.121 64 Y CB -0.550 37.995 38.460 0.141 0.000 0.987 64 Y HN 0.078 nan 8.280 nan 0.000 0.495 65 A N -0.601 122.438 122.820 0.365 0.000 2.016 65 A HA -0.008 4.312 4.320 -0.001 0.000 0.217 65 A C 1.787 179.411 177.584 0.066 0.000 1.162 65 A CA 1.600 53.818 52.037 0.301 0.000 0.662 65 A CB -0.180 19.132 19.000 0.521 0.000 0.812 65 A HN 0.526 nan 8.150 nan 0.000 0.450 66 E N -1.621 118.541 120.200 -0.063 0.000 2.508 66 E HA 0.325 4.675 4.350 -0.001 0.000 0.217 66 E C 0.712 177.251 176.600 -0.101 0.000 0.896 66 E CA 0.708 57.039 56.400 -0.115 0.000 1.118 66 E CB 0.705 30.238 29.700 -0.279 0.000 1.133 66 E HN 0.698 nan 8.360 nan 0.000 0.526 67 G N 1.077 109.819 108.800 -0.098 0.000 2.690 67 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.686 67 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.686 67 G C 0.776 175.634 174.900 -0.070 0.000 1.277 67 G CA -0.106 44.949 45.100 -0.076 0.000 0.799 67 G HN 0.193 nan 8.290 nan 0.000 0.613 68 A N 0.201 122.993 122.820 -0.046 0.000 1.917 68 A HA 0.218 4.538 4.320 -0.001 0.000 0.219 68 A C 2.685 180.249 177.584 -0.033 0.000 1.182 68 A CA 2.740 54.757 52.037 -0.034 0.000 0.633 68 A CB -0.671 18.317 19.000 -0.020 0.000 0.819 68 A HN 2.419 nan 8.150 nan 0.000 0.448 69 G N -0.897 107.885 108.800 -0.030 0.000 3.088 69 G HA2 0.398 4.358 3.960 -0.001 0.000 0.212 69 G HA3 0.398 4.358 3.960 -0.001 0.000 0.212 69 G C 0.741 175.634 174.900 -0.013 0.000 1.173 69 G CA 0.594 45.682 45.100 -0.020 0.000 0.779 69 G HN 0.750 nan 8.290 nan 0.000 0.540 70 G N -0.460 108.322 108.800 -0.030 0.000 2.611 70 G HA2 0.442 4.402 3.960 -0.001 0.000 0.273 70 G HA3 0.442 4.402 3.960 -0.001 0.000 0.273 70 G C -1.094 173.843 174.900 0.061 0.000 1.305 70 G CA -0.606 44.484 45.100 -0.016 0.000 1.010 70 G HN 0.243 nan 8.290 nan 0.000 0.509 71 F N -1.069 118.796 119.950 -0.142 0.000 2.588 71 F HA 0.579 5.105 4.527 -0.000 0.000 0.314 71 F C -1.642 174.126 175.800 -0.054 0.000 1.134 71 F CA -1.745 56.199 58.000 -0.094 0.000 0.961 71 F CB 1.456 40.437 39.000 -0.032 0.000 1.239 71 F HN 0.269 nan 8.300 nan 0.000 0.448 72 F N 5.738 125.389 119.950 -0.499 0.000 2.445 72 F HA 0.333 4.860 4.527 -0.000 0.000 0.359 72 F C 1.298 176.579 175.800 -0.864 0.000 1.101 72 F CA -0.366 57.354 58.000 -0.467 0.000 1.177 72 F CB 1.253 40.066 39.000 -0.312 0.000 1.110 72 F HN 0.498 nan 8.300 nan 0.000 0.522 73 K N 2.059 122.277 120.400 -0.303 0.000 2.209 73 K HA -0.061 4.259 4.320 -0.001 0.000 0.204 73 K C 1.986 178.439 176.600 -0.244 0.000 1.048 73 K CA 1.193 57.312 56.287 -0.280 0.000 0.940 73 K CB -0.386 32.098 32.500 -0.027 0.000 0.729 73 K HN 0.801 nan 8.250 nan 0.000 0.451 74 G N -0.239 108.436 108.800 -0.209 0.000 2.729 74 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.211 74 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.211 74 G C 1.485 176.267 174.900 -0.196 0.000 1.182 74 G CA -0.013 44.978 45.100 -0.181 0.000 0.851 74 G HN 0.119 nan 8.290 nan 0.000 0.607 75 I N 1.598 122.030 120.570 -0.229 0.000 2.194 75 I HA -0.157 4.012 4.170 -0.001 0.000 0.246 75 I C 1.639 177.694 176.117 -0.103 0.000 1.093 75 I CA 1.375 62.562 61.300 -0.188 0.000 1.355 75 I CB -0.093 37.739 38.000 -0.280 0.000 1.046 75 I HN 0.100 nan 8.210 nan 0.000 0.413 76 D N 0.621 120.934 120.400 -0.146 0.000 2.350 76 D HA 0.089 4.729 4.640 -0.001 0.000 0.213 76 D C 2.021 178.347 176.300 0.042 0.000 1.031 76 D CA 0.678 54.639 54.000 -0.065 0.000 0.861 76 D CB 0.254 40.998 40.800 -0.092 0.000 0.926 76 D HN 0.288 nan 8.370 nan 0.000 0.520 77 A N 0.388 123.161 122.820 -0.078 0.000 2.119 77 A HA 0.019 4.339 4.320 -0.001 0.000 0.216 77 A C 0.989 178.628 177.584 0.093 0.000 1.152 77 A CA 0.138 52.255 52.037 0.133 0.000 0.708 77 A CB -0.321 18.709 19.000 0.049 0.000 0.805 77 A HN 0.114 nan 8.150 nan 0.000 0.460 78 L N 1.109 122.359 121.223 0.046 0.000 2.462 78 L HA 0.147 4.487 4.340 -0.001 0.000 0.272 78 L C -0.894 176.038 176.870 0.103 0.000 1.166 78 L CA -0.932 53.953 54.840 0.074 0.000 0.880 78 L CB 0.338 42.429 42.059 0.053 0.000 1.142 78 L HN 0.153 nan 8.230 nan 0.000 0.473 79 P HA -0.094 nan 4.420 nan 0.000 0.220 79 P C 0.202 177.547 177.300 0.076 0.000 1.152 79 P CA 0.973 64.138 63.100 0.109 0.000 0.812 79 P CB 0.455 32.234 31.700 0.131 0.000 0.792 80 L N 1.068 122.333 121.223 0.070 0.000 2.264 80 L HA 0.343 4.683 4.340 -0.001 0.000 0.289 80 L C 0.542 177.428 176.870 0.027 0.000 1.044 80 L CA -0.387 54.476 54.840 0.039 0.000 0.807 80 L CB 1.325 43.399 42.059 0.026 0.000 1.192 80 L HN -0.018 nan 8.230 nan 0.000 0.425 81 T N -0.245 114.322 114.554 0.021 0.000 2.907 81 T HA 0.917 5.266 4.350 -0.001 0.000 0.292 81 T C -0.095 174.609 174.700 0.006 0.000 1.043 81 T CA -0.607 61.497 62.100 0.007 0.000 1.003 81 T CB 2.504 71.382 68.868 0.017 0.000 1.084 81 T HN 0.678 nan 8.240 nan 0.000 0.483 82 G N 0.186 108.980 108.800 -0.009 0.000 2.706 82 G HA2 0.613 4.572 3.960 -0.001 0.000 0.307 82 G HA3 0.613 4.572 3.960 -0.001 0.000 0.307 82 G C -2.135 172.768 174.900 0.006 0.000 1.307 82 G CA -0.946 44.160 45.100 0.009 0.000 0.790 82 G HN 0.743 nan 8.290 nan 0.000 0.503 83 Q N -0.394 119.434 119.800 0.048 0.000 2.285 83 Q HA 0.540 4.880 4.340 -0.001 0.000 0.269 83 Q C -1.447 174.673 176.000 0.200 0.000 1.030 83 Q CA -0.807 55.049 55.803 0.088 0.000 0.788 83 Q CB 2.582 31.378 28.738 0.096 0.000 1.266 83 Q HN 0.719 nan 8.270 nan 0.000 0.438 84 Y N -0.981 119.375 120.300 0.093 0.000 2.562 84 Y HA 0.878 5.428 4.550 -0.001 0.000 0.343 84 Y C -0.436 175.530 175.900 0.111 0.000 1.025 84 Y CA -1.822 56.341 58.100 0.104 0.000 1.082 84 Y CB 0.506 39.031 38.460 0.109 0.000 1.264 84 Y HN 0.560 nan 8.280 nan 0.000 0.478 85 T N -0.512 114.109 114.554 0.112 0.000 2.929 85 T HA 0.519 4.868 4.350 -0.001 0.000 0.284 85 T C -0.694 173.829 174.700 -0.295 0.000 1.014 85 T CA -0.307 61.740 62.100 -0.087 0.000 1.051 85 T CB 0.961 69.879 68.868 0.083 0.000 1.028 85 T HN 0.980 nan 8.240 nan 0.000 0.485 86 H N -1.092 117.950 119.070 -0.046 0.000 2.885 86 H HA 0.306 4.861 4.556 -0.001 0.000 0.237 86 H C -0.361 174.915 175.328 -0.086 0.000 1.229 86 H CA -1.212 54.735 56.048 -0.169 0.000 0.947 86 H CB -1.476 28.233 29.762 -0.087 0.000 2.223 86 H HN 0.709 nan 8.280 nan 0.000 0.628 87 Y N 0.510 120.774 120.300 -0.060 0.000 2.652 87 Y HA 0.517 5.067 4.550 -0.001 0.000 0.344 87 Y C 0.474 176.363 175.900 -0.019 0.000 1.254 87 Y CA -0.643 57.452 58.100 -0.009 0.000 1.480 87 Y CB 0.368 38.797 38.460 -0.052 0.000 1.345 87 Y HN 0.334 nan 8.280 nan 0.000 0.617 88 A N 3.271 126.144 122.820 0.089 0.000 2.806 88 A HA 0.861 5.181 4.320 -0.001 0.000 0.254 88 A C -0.966 176.648 177.584 0.050 0.000 1.437 88 A CA -1.086 50.952 52.037 0.002 0.000 0.903 88 A CB 0.584 19.591 19.000 0.012 0.000 1.609 88 A HN 0.802 nan 8.150 nan 0.000 0.505 89 L N 0.170 121.405 121.223 0.020 0.000 2.371 89 L HA 0.379 4.719 4.340 -0.001 0.000 0.262 89 L C -0.309 176.574 176.870 0.021 0.000 1.006 89 L CA -0.906 53.944 54.840 0.017 0.000 0.818 89 L CB 1.822 43.889 42.059 0.014 0.000 1.354 89 L HN 0.765 nan 8.230 nan 0.000 0.415 90 N N 1.911 120.602 118.700 -0.014 0.000 2.458 90 N HA 0.040 4.780 4.740 -0.001 0.000 0.270 90 N C 0.510 176.003 175.510 -0.029 0.000 1.102 90 N CA 0.139 53.178 53.050 -0.018 0.000 0.967 90 N CB 1.632 40.097 38.487 -0.037 0.000 1.078 90 N HN 0.658 nan 8.380 nan 0.000 0.471 91 K N 3.305 123.670 120.400 -0.059 0.000 2.032 91 K HA -0.137 4.182 4.320 -0.001 0.000 0.209 91 K C 1.210 177.727 176.600 -0.138 0.000 1.048 91 K CA 1.222 57.405 56.287 -0.174 0.000 0.927 91 K CB 0.212 32.445 32.500 -0.444 0.000 0.712 91 K HN 0.455 nan 8.250 nan 0.000 0.441 92 K N -0.206 120.132 120.400 -0.104 0.000 2.001 92 K HA -0.088 4.232 4.320 -0.001 0.000 0.208 92 K C 2.298 178.873 176.600 -0.040 0.000 1.048 92 K CA 2.057 58.303 56.287 -0.068 0.000 0.932 92 K CB -0.748 31.719 32.500 -0.055 0.000 0.715 92 K HN 0.444 nan 8.250 nan 0.000 0.437 93 T N -3.122 111.411 114.554 -0.035 0.000 3.044 93 T HA 0.180 4.529 4.350 -0.001 0.000 0.255 93 T C 1.528 176.217 174.700 -0.018 0.000 1.073 93 T CA 1.007 63.095 62.100 -0.021 0.000 1.125 93 T CB 0.140 68.996 68.868 -0.018 0.000 0.908 93 T HN 0.359 nan 8.240 nan 0.000 0.480 94 G N 1.489 110.272 108.800 -0.029 0.000 2.179 94 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 94 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 94 G C 0.045 174.934 174.900 -0.018 0.000 0.977 94 G CA 0.346 45.432 45.100 -0.024 0.000 0.641 94 G HN 0.698 nan 8.290 nan 0.000 0.533 95 K N 0.827 121.208 120.400 -0.032 0.000 2.126 95 K HA 0.460 4.779 4.320 -0.001 0.000 0.257 95 K C -2.303 174.236 176.600 -0.101 0.000 1.007 95 K CA -1.809 54.446 56.287 -0.054 0.000 0.928 95 K CB 0.633 33.103 32.500 -0.050 0.000 1.013 95 K HN 0.018 nan 8.250 nan 0.000 0.473 96 P HA -0.040 nan 4.420 nan 0.000 0.269 96 P C -1.098 175.907 177.300 -0.493 0.000 1.215 96 P CA 0.187 63.097 63.100 -0.315 0.000 0.780 96 P CB 0.460 31.794 31.700 -0.610 0.000 0.898 97 D N 1.489 121.681 120.400 -0.346 0.000 2.420 97 D HA 0.131 4.770 4.640 -0.001 0.000 0.255 97 D C 0.354 176.532 176.300 -0.203 0.000 1.185 97 D CA -0.496 53.348 54.000 -0.260 0.000 0.904 97 D CB 0.161 40.921 40.800 -0.068 0.000 1.102 97 D HN 0.225 nan 8.370 nan 0.000 0.534 98 Y N 1.223 121.575 120.300 0.086 0.000 2.283 98 Y HA -0.130 4.420 4.550 -0.000 0.000 0.285 98 Y C 1.165 177.148 175.900 0.138 0.000 1.176 98 Y CA 0.649 58.808 58.100 0.098 0.000 1.229 98 Y CB -0.158 38.326 38.460 0.041 0.000 0.975 98 Y HN 0.153 nan 8.280 nan 0.000 0.537 99 V N 0.322 120.364 119.914 0.213 0.000 2.378 99 V HA 0.265 4.385 4.120 -0.001 0.000 0.288 99 V C 0.227 176.404 176.094 0.138 0.000 1.016 99 V CA -0.999 61.417 62.300 0.195 0.000 0.840 99 V CB 1.421 33.330 31.823 0.144 0.000 0.994 99 V HN 0.075 nan 8.190 nan 0.000 0.431 100 T N 3.184 117.846 114.554 0.181 0.000 2.902 100 T HA 0.390 4.740 4.350 -0.001 0.000 0.280 100 T C -0.290 174.468 174.700 0.096 0.000 0.992 100 T CA -0.545 61.632 62.100 0.128 0.000 1.015 100 T CB 1.147 70.119 68.868 0.173 0.000 1.044 100 T HN 0.934 nan 8.240 nan 0.000 0.520 101 D N 0.609 121.056 120.400 0.079 0.000 2.564 101 D HA 0.264 4.904 4.640 -0.001 0.000 0.273 101 D C 1.211 177.633 176.300 0.204 0.000 1.192 101 D CA -0.498 53.574 54.000 0.119 0.000 1.080 101 D CB 0.589 41.411 40.800 0.036 0.000 1.160 101 D HN 0.441 nan 8.370 nan 0.000 0.607 102 S N -1.214 114.654 115.700 0.280 0.000 2.428 102 S HA -0.009 4.460 4.470 -0.001 0.000 0.230 102 S C 1.866 176.467 174.600 0.001 0.000 1.014 102 S CA 1.216 59.560 58.200 0.241 0.000 0.957 102 S CB -0.688 62.698 63.200 0.311 0.000 0.784 102 S HN 0.574 nan 8.310 nan 0.000 0.499 103 A N 1.376 124.163 122.820 -0.054 0.000 1.854 103 A HA 0.383 4.703 4.320 -0.001 0.000 0.214 103 A C 2.476 179.923 177.584 -0.228 0.000 1.192 103 A CA 1.455 53.389 52.037 -0.172 0.000 0.611 103 A CB -1.437 17.471 19.000 -0.152 0.000 0.832 103 A HN 0.722 nan 8.150 nan 0.000 0.442 104 A N 0.414 123.128 122.820 -0.177 0.000 1.933 104 A HA -0.097 4.223 4.320 -0.001 0.000 0.218 104 A C 2.488 179.950 177.584 -0.203 0.000 1.175 104 A CA 2.413 54.326 52.037 -0.206 0.000 0.628 104 A CB -0.881 18.036 19.000 -0.139 0.000 0.814 104 A HN 0.898 nan 8.150 nan 0.000 0.444 105 S N 0.035 115.658 115.700 -0.127 0.000 2.371 105 S HA 0.128 4.597 4.470 -0.001 0.000 0.224 105 S C 2.135 176.493 174.600 -0.403 0.000 1.029 105 S CA 1.092 59.237 58.200 -0.092 0.000 0.978 105 S CB -0.705 62.571 63.200 0.126 0.000 0.833 105 S HN 0.851 nan 8.310 nan 0.000 0.466 106 A N 1.739 124.149 122.820 -0.684 0.000 1.933 106 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 106 A C 2.373 179.233 177.584 -1.206 0.000 1.175 106 A CA 1.997 53.092 52.037 -1.570 0.000 0.628 106 A CB -1.620 16.850 19.000 -0.884 0.000 0.814 106 A HN 0.539 nan 8.150 nan 0.000 0.444 107 T N 0.153 114.306 114.554 -0.668 0.000 2.788 107 T HA -0.014 4.336 4.350 -0.001 0.000 0.268 107 T C 2.201 176.620 174.700 -0.468 0.000 1.044 107 T CA 1.442 63.238 62.100 -0.507 0.000 1.139 107 T CB -0.386 68.253 68.868 -0.382 0.000 0.867 107 T HN 0.601 nan 8.240 nan 0.000 0.454 108 A N 1.296 123.876 122.820 -0.400 0.000 1.902 108 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 108 A C 2.127 179.630 177.584 -0.136 0.000 1.181 108 A CA 1.878 53.760 52.037 -0.258 0.000 0.623 108 A CB -0.979 17.915 19.000 -0.177 0.000 0.818 108 A HN 0.868 nan 8.150 nan 0.000 0.443 109 W N 0.766 122.039 121.300 -0.045 0.000 2.658 109 W HA 0.083 4.742 4.660 -0.000 0.000 0.263 109 W C 1.835 178.419 176.519 0.108 0.000 1.274 109 W CA 1.104 58.487 57.345 0.063 0.000 1.343 109 W CB -0.916 28.615 29.460 0.117 0.000 1.106 109 W HN 0.302 nan 8.180 nan 0.000 0.615 110 S N -0.124 115.398 115.700 -0.297 0.000 2.470 110 S HA -0.039 4.431 4.470 -0.001 0.000 0.225 110 S C 1.539 176.053 174.600 -0.143 0.000 1.006 110 S CA 1.206 59.346 58.200 -0.100 0.000 0.934 110 S CB -0.954 62.068 63.200 -0.297 0.000 0.778 110 S HN 0.396 nan 8.310 nan 0.000 0.517 111 T N -4.106 110.136 114.554 -0.520 0.000 2.975 111 T HA 0.537 4.887 4.350 -0.001 0.000 0.261 111 T C 1.510 175.202 174.700 -1.680 0.000 0.984 111 T CA 0.638 62.156 62.100 -0.969 0.000 0.911 111 T CB 0.145 68.713 68.868 -0.501 0.000 1.127 111 T HN 1.125 nan 8.240 nan 0.000 0.514 112 G N 0.815 108.936 108.800 -1.133 0.000 2.159 112 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.256 112 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.256 112 G C 0.049 174.770 174.900 -0.297 0.000 0.977 112 G CA 0.180 44.879 45.100 -0.668 0.000 0.652 112 G HN 1.187 nan 8.290 nan 0.000 0.531 113 V N 0.657 120.333 119.914 -0.397 0.000 2.588 113 V HA 0.669 4.789 4.120 -0.001 0.000 0.304 113 V C 0.253 176.184 176.094 -0.272 0.000 1.042 113 V CA -1.296 60.813 62.300 -0.319 0.000 0.877 113 V CB 1.562 33.069 31.823 -0.528 0.000 0.996 113 V HN 0.201 nan 8.190 nan 0.000 0.425 114 K N 3.067 123.347 120.400 -0.201 0.000 2.276 114 K HA 0.422 4.742 4.320 -0.001 0.000 0.259 114 K C -0.058 176.436 176.600 -0.175 0.000 1.001 114 K CA 0.103 56.275 56.287 -0.192 0.000 0.927 114 K CB 1.347 33.753 32.500 -0.156 0.000 0.969 114 K HN 0.873 nan 8.250 nan 0.000 0.490 115 T N -0.048 114.407 114.554 -0.165 0.000 2.645 115 T HA 0.418 4.767 4.350 -0.001 0.000 0.300 115 T C -1.505 173.142 174.700 -0.088 0.000 1.210 115 T CA -0.740 61.273 62.100 -0.145 0.000 1.034 115 T CB 0.322 69.035 68.868 -0.259 0.000 1.537 115 T HN 0.425 nan 8.240 nan 0.000 0.492 116 Y N 0.777 121.022 120.300 -0.092 0.000 2.354 116 Y HA 0.692 5.242 4.550 -0.001 0.000 0.322 116 Y C 0.417 176.282 175.900 -0.058 0.000 1.253 116 Y CA -1.328 56.730 58.100 -0.070 0.000 1.272 116 Y CB 0.072 38.493 38.460 -0.065 0.000 1.255 116 Y HN 0.337 nan 8.280 nan 0.000 0.500 117 N N 1.125 119.882 118.700 0.096 0.000 2.447 117 N HA 0.287 5.027 4.740 -0.001 0.000 0.263 117 N C 0.989 176.518 175.510 0.031 0.000 1.226 117 N CA 1.322 54.384 53.050 0.020 0.000 0.906 117 N CB 0.876 39.387 38.487 0.040 0.000 1.060 117 N HN 1.094 nan 8.380 nan 0.000 0.468 118 G N 0.216 108.971 108.800 -0.075 0.000 2.232 118 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.226 118 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.226 118 G C 0.222 175.013 174.900 -0.183 0.000 0.996 118 G CA 0.103 45.172 45.100 -0.052 0.000 0.626 118 G HN 0.885 nan 8.290 nan 0.000 0.509 119 A N 0.265 122.774 122.820 -0.517 0.000 2.371 119 A HA 0.775 5.094 4.320 -0.001 0.000 0.257 119 A C -0.008 177.347 177.584 -0.382 0.000 1.089 119 A CA 0.207 51.848 52.037 -0.660 0.000 0.794 119 A CB 0.591 18.773 19.000 -1.363 0.000 1.029 119 A HN 0.937 nan 8.150 nan 0.000 0.488 120 L N 1.751 122.813 121.223 -0.268 0.000 2.446 120 L HA 0.520 4.859 4.340 -0.001 0.000 0.268 120 L C 1.021 177.766 176.870 -0.208 0.000 0.975 120 L CA 0.230 54.924 54.840 -0.242 0.000 0.848 120 L CB 1.743 43.682 42.059 -0.200 0.000 1.225 120 L HN 1.267 nan 8.230 nan 0.000 0.410 121 G N 2.868 111.523 108.800 -0.242 0.000 2.166 121 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 121 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 121 G C -0.111 174.866 174.900 0.128 0.000 0.986 121 G CA 0.468 45.474 45.100 -0.156 0.000 0.683 121 G HN 0.701 nan 8.290 nan 0.000 0.527 122 V N -2.586 117.336 119.914 0.014 0.000 3.040 122 V HA 0.873 4.993 4.120 -0.001 0.000 0.312 122 V C 0.053 176.161 176.094 0.023 0.000 1.115 122 V CA -0.534 61.823 62.300 0.095 0.000 0.998 122 V CB 2.093 33.971 31.823 0.092 0.000 1.042 122 V HN 0.368 nan 8.190 nan 0.000 0.433 123 D N 2.026 122.503 120.400 0.128 0.000 2.511 123 D HA 0.298 4.937 4.640 -0.001 0.000 0.276 123 D C 1.356 177.721 176.300 0.108 0.000 1.220 123 D CA -0.174 53.850 54.000 0.039 0.000 1.077 123 D CB 0.516 41.349 40.800 0.056 0.000 1.126 123 D HN 0.781 nan 8.370 nan 0.000 0.583 124 I N -3.074 117.494 120.570 -0.004 0.000 2.756 124 I HA -0.110 4.060 4.170 -0.001 0.000 0.262 124 I C 0.803 176.832 176.117 -0.147 0.000 1.225 124 I CA 0.911 62.206 61.300 -0.007 0.000 1.472 124 I CB -0.547 37.351 38.000 -0.170 0.000 1.094 124 I HN 0.223 nan 8.210 nan 0.000 0.454 125 H N 1.983 121.120 119.070 0.112 0.000 2.526 125 H HA 0.230 4.785 4.556 -0.001 0.000 0.274 125 H C 0.119 175.495 175.328 0.080 0.000 0.999 125 H CA 0.201 56.288 56.048 0.066 0.000 1.157 125 H CB -0.132 29.662 29.762 0.054 0.000 1.407 125 H HN 0.542 nan 8.280 nan 0.000 0.568 126 E N 0.255 120.576 120.200 0.202 0.000 2.791 126 E HA -0.187 4.163 4.350 -0.001 0.000 0.271 126 E C 0.285 176.963 176.600 0.131 0.000 1.044 126 E CA 0.324 56.834 56.400 0.183 0.000 0.814 126 E CB -0.806 28.981 29.700 0.144 0.000 1.400 126 E HN 0.317 nan 8.360 nan 0.000 0.423 127 K N 1.690 122.178 120.400 0.146 0.000 2.205 127 K HA 0.145 4.465 4.320 -0.001 0.000 0.279 127 K C -0.279 176.338 176.600 0.028 0.000 1.027 127 K CA -0.490 55.826 56.287 0.050 0.000 0.932 127 K CB 0.795 33.307 32.500 0.020 0.000 1.032 127 K HN -0.109 nan 8.250 nan 0.000 0.466 128 D N 2.392 122.736 120.400 -0.094 0.000 2.372 128 D HA 0.139 4.779 4.640 -0.001 0.000 0.243 128 D C -0.292 175.872 176.300 -0.227 0.000 1.121 128 D CA 0.530 54.459 54.000 -0.119 0.000 0.898 128 D CB 0.477 41.061 40.800 -0.360 0.000 1.202 128 D HN 0.391 nan 8.370 nan 0.000 0.428 129 H N 0.841 119.911 119.070 0.000 0.000 2.759 129 H HA 0.255 4.811 4.556 -0.001 0.000 0.354 129 H C -2.316 173.050 175.328 0.063 0.000 1.074 129 H CA -1.496 54.540 56.048 -0.020 0.000 1.226 129 H CB 2.320 32.038 29.762 -0.075 0.000 1.648 129 H HN 0.211 nan 8.280 nan 0.000 0.529 130 P HA -0.050 nan 4.420 nan 0.000 0.265 130 P C 0.267 177.642 177.300 0.124 0.000 1.193 130 P CA -0.013 63.170 63.100 0.139 0.000 0.765 130 P CB 0.775 32.526 31.700 0.084 0.000 0.823 131 T N -0.050 114.573 114.554 0.114 0.000 2.918 131 T HA 0.181 4.530 4.350 -0.001 0.000 0.283 131 T C 1.296 176.044 174.700 0.081 0.000 1.001 131 T CA -0.720 61.410 62.100 0.050 0.000 1.041 131 T CB 0.601 69.444 68.868 -0.042 0.000 1.028 131 T HN 0.194 nan 8.240 nan 0.000 0.511 132 I N 1.330 121.954 120.570 0.090 0.000 2.423 132 I HA -0.053 4.117 4.170 -0.001 0.000 0.254 132 I C 1.956 177.834 176.117 -0.399 0.000 1.151 132 I CA 1.172 62.369 61.300 -0.172 0.000 1.421 132 I CB -0.485 37.310 38.000 -0.342 0.000 1.079 132 I HN 0.792 nan 8.210 nan 0.000 0.431 133 L N -0.169 120.862 121.223 -0.320 0.000 2.044 133 L HA -0.159 4.181 4.340 -0.001 0.000 0.205 133 L C 2.361 179.195 176.870 -0.061 0.000 1.075 133 L CA 1.406 56.121 54.840 -0.208 0.000 0.747 133 L CB -0.463 41.597 42.059 0.002 0.000 0.903 133 L HN 0.209 nan 8.230 nan 0.000 0.435 134 E N -0.243 119.948 120.200 -0.015 0.000 2.118 134 E HA -0.275 4.075 4.350 -0.001 0.000 0.195 134 E C 2.165 178.769 176.600 0.007 0.000 0.992 134 E CA 1.842 58.257 56.400 0.025 0.000 0.804 134 E CB -0.194 29.545 29.700 0.065 0.000 0.741 134 E HN 0.567 nan 8.360 nan 0.000 0.458 135 M N 0.306 119.896 119.600 -0.016 0.000 2.132 135 M HA -0.100 4.380 4.480 -0.001 0.000 0.263 135 M C 2.519 178.793 176.300 -0.043 0.000 1.065 135 M CA 1.313 56.598 55.300 -0.025 0.000 1.122 135 M CB -0.189 32.388 32.600 -0.037 0.000 1.365 135 M HN 0.126 nan 8.290 nan 0.000 0.411 136 A N 0.659 123.432 122.820 -0.078 0.000 1.877 136 A HA -0.219 4.101 4.320 -0.001 0.000 0.216 136 A C 2.158 179.753 177.584 0.019 0.000 1.186 136 A CA 2.086 54.101 52.037 -0.036 0.000 0.620 136 A CB -0.686 18.295 19.000 -0.031 0.000 0.822 136 A HN 0.454 nan 8.150 nan 0.000 0.443 137 K N -0.356 120.061 120.400 0.028 0.000 2.057 137 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 137 K C 2.073 178.690 176.600 0.028 0.000 1.049 137 K CA 1.227 57.539 56.287 0.042 0.000 0.931 137 K CB -0.336 32.192 32.500 0.046 0.000 0.714 137 K HN 0.359 nan 8.250 nan 0.000 0.440 138 A N 0.656 123.487 122.820 0.019 0.000 2.019 138 A HA -0.055 4.265 4.320 -0.001 0.000 0.219 138 A C 2.105 179.697 177.584 0.014 0.000 1.164 138 A CA 1.692 53.739 52.037 0.016 0.000 0.644 138 A CB -0.517 18.491 19.000 0.014 0.000 0.805 138 A HN 0.464 nan 8.150 nan 0.000 0.449 139 A N -2.154 120.673 122.820 0.011 0.000 2.218 139 A HA 0.425 4.744 4.320 -0.001 0.000 0.209 139 A C 1.740 179.335 177.584 0.019 0.000 1.168 139 A CA 1.189 53.232 52.037 0.010 0.000 0.804 139 A CB -0.642 18.357 19.000 -0.000 0.000 0.834 139 A HN 1.806 nan 8.150 nan 0.000 0.482 140 G N -1.936 106.881 108.800 0.027 0.000 2.176 140 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.232 140 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.232 140 G C -0.131 174.800 174.900 0.051 0.000 0.986 140 G CA 0.114 45.234 45.100 0.034 0.000 0.643 140 G HN 0.310 nan 8.290 nan 0.000 0.522 141 L N 1.355 122.616 121.223 0.063 0.000 2.395 141 L HA 0.765 5.104 4.340 -0.001 0.000 0.269 141 L C 1.162 178.108 176.870 0.127 0.000 1.133 141 L CA 0.364 55.264 54.840 0.101 0.000 0.812 141 L CB 1.031 43.155 42.059 0.109 0.000 1.125 141 L HN 0.487 nan 8.230 nan 0.000 0.452 142 A N 1.109 124.029 122.820 0.168 0.000 2.386 142 A HA 0.628 4.948 4.320 -0.001 0.000 0.248 142 A C 0.054 177.767 177.584 0.216 0.000 1.082 142 A CA 0.074 52.200 52.037 0.148 0.000 0.789 142 A CB 0.062 19.127 19.000 0.108 0.000 1.025 142 A HN 0.769 nan 8.150 nan 0.000 0.490 143 T N -1.267 113.385 114.554 0.164 0.000 2.912 143 T HA 0.733 5.083 4.350 -0.001 0.000 0.299 143 T C -0.306 174.479 174.700 0.143 0.000 1.052 143 T CA -0.007 62.231 62.100 0.230 0.000 0.996 143 T CB 1.722 70.729 68.868 0.230 0.000 1.070 143 T HN 1.604 nan 8.240 nan 0.000 0.465 144 G N 0.871 109.757 108.800 0.144 0.000 2.612 144 G HA2 0.610 4.569 3.960 -0.001 0.000 0.298 144 G HA3 0.610 4.569 3.960 -0.001 0.000 0.298 144 G C -1.687 173.256 174.900 0.073 0.000 1.336 144 G CA -0.860 44.271 45.100 0.052 0.000 0.953 144 G HN 0.799 nan 8.290 nan 0.000 0.482 145 N N 0.462 119.201 118.700 0.064 0.000 2.571 145 N HA 0.450 5.190 4.740 -0.001 0.000 0.286 145 N C -1.440 174.103 175.510 0.055 0.000 1.138 145 N CA -0.249 52.850 53.050 0.083 0.000 0.859 145 N CB 1.956 40.511 38.487 0.114 0.000 1.414 145 N HN 0.291 nan 8.380 nan 0.000 0.529 146 V N 1.409 121.346 119.914 0.038 0.000 2.604 146 V HA 0.811 4.931 4.120 -0.001 0.000 0.305 146 V C -0.191 175.929 176.094 0.044 0.000 1.043 146 V CA -0.519 61.802 62.300 0.035 0.000 0.888 146 V CB 1.641 33.464 31.823 -0.000 0.000 0.995 146 V HN 0.671 nan 8.190 nan 0.000 0.429 147 S N 1.591 117.326 115.700 0.058 0.000 2.588 147 S HA 0.468 4.938 4.470 -0.001 0.000 0.269 147 S C 0.538 175.172 174.600 0.056 0.000 1.157 147 S CA 0.256 58.494 58.200 0.063 0.000 0.824 147 S CB 2.182 65.442 63.200 0.100 0.000 1.126 147 S HN 0.969 nan 8.310 nan 0.000 0.464 148 T N 0.090 114.665 114.554 0.035 0.000 3.060 148 T HA 0.575 4.925 4.350 -0.001 0.000 0.249 148 T C 0.806 175.521 174.700 0.025 0.000 1.079 148 T CA 0.450 62.563 62.100 0.020 0.000 1.013 148 T CB 0.041 68.897 68.868 -0.019 0.000 0.975 148 T HN 0.801 nan 8.240 nan 0.000 0.518 149 A N 1.447 124.286 122.820 0.032 0.000 2.274 149 A HA 0.568 4.888 4.320 -0.001 0.000 0.297 149 A C 0.045 177.664 177.584 0.058 0.000 1.191 149 A CA -0.831 51.213 52.037 0.012 0.000 0.889 149 A CB 0.361 19.325 19.000 -0.060 0.000 1.294 149 A HN 0.495 nan 8.150 nan 0.000 0.506 150 E N -0.314 119.925 120.200 0.065 0.000 2.392 150 E HA 0.062 4.412 4.350 -0.001 0.000 0.264 150 E C 0.207 176.842 176.600 0.058 0.000 1.024 150 E CA -0.567 55.876 56.400 0.072 0.000 0.903 150 E CB 0.334 30.085 29.700 0.086 0.000 0.963 150 E HN 0.405 nan 8.360 nan 0.000 0.432 151 L N 2.570 123.824 121.223 0.052 0.000 2.450 151 L HA -0.161 4.179 4.340 -0.001 0.000 0.224 151 L C 1.695 178.531 176.870 -0.057 0.000 1.149 151 L CA 1.609 56.472 54.840 0.038 0.000 0.816 151 L CB -0.863 41.248 42.059 0.087 0.000 0.932 151 L HN 0.534 nan 8.230 nan 0.000 0.449 152 Q N -2.182 117.508 119.800 -0.184 0.000 2.432 152 Q HA -0.028 4.312 4.340 -0.001 0.000 0.205 152 Q C 0.603 176.305 176.000 -0.496 0.000 0.945 152 Q CA 0.065 55.584 55.803 -0.473 0.000 0.924 152 Q CB -0.337 27.842 28.738 -0.931 0.000 1.016 152 Q HN 0.437 nan 8.270 nan 0.000 0.503 153 H N -0.150 118.735 119.070 -0.308 0.000 2.852 153 H HA 0.193 4.749 4.556 -0.001 0.000 0.362 153 H C 1.204 176.480 175.328 -0.086 0.000 1.122 153 H CA 0.387 56.356 56.048 -0.131 0.000 1.419 153 H CB 0.742 30.499 29.762 -0.008 0.000 1.401 153 H HN 0.096 nan 8.280 nan 0.000 0.609 154 A N 3.227 125.606 122.820 -0.736 0.000 1.884 154 A HA -0.289 4.030 4.320 -0.001 0.000 0.219 154 A C 2.369 179.676 177.584 -0.461 0.000 1.197 154 A CA 2.683 54.394 52.037 -0.542 0.000 0.637 154 A CB -1.462 17.293 19.000 -0.408 0.000 0.827 154 A HN 0.889 nan 8.150 nan 0.000 0.450 155 T N 0.477 114.707 114.554 -0.539 0.000 2.607 155 T HA -0.118 4.232 4.350 -0.001 0.000 0.267 155 T C -0.053 174.648 174.700 0.002 0.000 1.049 155 T CA 1.859 63.900 62.100 -0.098 0.000 1.162 155 T CB -1.352 67.616 68.868 0.167 0.000 0.863 155 T HN 0.598 nan 8.240 nan 0.000 0.424 156 P HA 0.186 nan 4.420 nan 0.000 0.221 156 P C 1.460 178.748 177.300 -0.020 0.000 1.155 156 P CA 1.083 64.213 63.100 0.050 0.000 0.812 156 P CB -0.123 31.621 31.700 0.073 0.000 0.801 157 A N 1.083 123.844 122.820 -0.099 0.000 1.933 157 A HA -0.022 4.298 4.320 -0.001 0.000 0.218 157 A C 2.500 179.981 177.584 -0.172 0.000 1.175 157 A CA 1.900 53.855 52.037 -0.137 0.000 0.628 157 A CB -1.554 17.335 19.000 -0.185 0.000 0.814 157 A HN 0.213 nan 8.150 nan 0.000 0.444 158 A N -0.759 121.934 122.820 -0.211 0.000 2.024 158 A HA -0.055 4.264 4.320 -0.001 0.000 0.220 158 A C 1.887 179.321 177.584 -0.250 0.000 1.164 158 A CA 1.676 53.544 52.037 -0.281 0.000 0.643 158 A CB -0.440 18.337 19.000 -0.371 0.000 0.806 158 A HN 0.402 nan 8.150 nan 0.000 0.451 159 L N -0.901 120.245 121.223 -0.128 0.000 2.291 159 L HA -0.049 4.290 4.340 -0.001 0.000 0.214 159 L C 1.965 178.794 176.870 -0.070 0.000 1.120 159 L CA 1.738 56.548 54.840 -0.050 0.000 0.799 159 L CB 0.145 42.262 42.059 0.095 0.000 0.925 159 L HN 0.466 nan 8.230 nan 0.000 0.446 160 V N -5.721 114.132 119.914 -0.102 0.000 3.398 160 V HA 0.708 4.828 4.120 -0.001 0.000 0.298 160 V C 0.447 176.470 176.094 -0.117 0.000 1.496 160 V CA 0.101 62.360 62.300 -0.068 0.000 1.044 160 V CB -0.160 31.662 31.823 -0.000 0.000 0.880 160 V HN 0.062 nan 8.190 nan 0.000 0.443 161 A N 0.036 122.704 122.820 -0.254 0.000 2.469 161 A HA 0.889 5.209 4.320 -0.001 0.000 0.299 161 A C -1.078 176.238 177.584 -0.447 0.000 1.098 161 A CA -0.533 51.371 52.037 -0.221 0.000 0.737 161 A CB 1.295 20.215 19.000 -0.133 0.000 1.312 161 A HN 0.523 nan 8.150 nan 0.000 0.414 162 H N 0.754 119.794 119.070 -0.049 0.000 3.092 162 H HA 0.507 5.062 4.556 -0.001 0.000 0.308 162 H C -1.153 174.155 175.328 -0.034 0.000 1.047 162 H CA -0.356 55.664 56.048 -0.048 0.000 1.466 162 H CB 1.297 31.039 29.762 -0.034 0.000 1.597 162 H HN 0.778 nan 8.280 nan 0.000 0.512 163 V N -0.177 119.760 119.914 0.039 0.000 3.049 163 V HA 0.341 4.460 4.120 -0.001 0.000 0.309 163 V C 1.127 177.238 176.094 0.028 0.000 1.148 163 V CA -0.784 61.537 62.300 0.034 0.000 0.990 163 V CB 1.832 33.663 31.823 0.014 0.000 1.039 163 V HN 0.709 nan 8.190 nan 0.000 0.430 164 T N -1.135 113.461 114.554 0.071 0.000 2.995 164 T HA 0.098 4.448 4.350 -0.001 0.000 0.269 164 T C 0.831 175.618 174.700 0.145 0.000 1.091 164 T CA 1.176 63.363 62.100 0.145 0.000 1.128 164 T CB -0.107 68.855 68.868 0.157 0.000 0.891 164 T HN 1.196 nan 8.240 nan 0.000 0.492 165 S N 0.618 116.362 115.700 0.075 0.000 2.571 165 S HA 0.407 4.877 4.470 -0.001 0.000 0.284 165 S C 0.944 175.566 174.600 0.038 0.000 1.128 165 S CA -1.099 57.141 58.200 0.065 0.000 0.970 165 S CB 1.533 64.777 63.200 0.073 0.000 1.039 165 S HN 0.474 nan 8.310 nan 0.000 0.485 166 R N 3.331 123.846 120.500 0.026 0.000 2.237 166 R HA 0.051 4.390 4.340 -0.001 0.000 0.219 166 R C 1.028 177.423 176.300 0.158 0.000 1.080 166 R CA 1.061 57.186 56.100 0.042 0.000 0.995 166 R CB -0.374 29.937 30.300 0.018 0.000 0.875 166 R HN 0.506 nan 8.270 nan 0.000 0.462 167 K N 0.482 120.957 120.400 0.126 0.000 2.439 167 K HA 0.030 4.349 4.320 -0.001 0.000 0.197 167 K C 0.313 177.008 176.600 0.157 0.000 1.041 167 K CA 0.535 56.892 56.287 0.116 0.000 0.970 167 K CB 0.100 32.607 32.500 0.011 0.000 0.773 167 K HN 0.155 nan 8.250 nan 0.000 0.479 168 c N 2.503 121.193 118.600 0.150 0.000 3.424 168 c HA 0.103 4.673 4.570 -0.001 0.000 0.577 168 c C 1.344 175.537 174.090 0.171 0.000 1.086 168 c CA -0.832 55.568 56.329 0.119 0.000 1.153 168 c CB -2.359 40.188 42.510 0.061 0.000 1.411 168 c HN 0.344 nan 8.230 nan 0.000 0.636 169 Y N 1.774 122.052 120.300 -0.037 0.000 2.070 169 Y HA 0.048 4.597 4.550 -0.001 0.000 0.280 169 Y C 1.911 177.757 175.900 -0.090 0.000 1.148 169 Y CA 1.860 59.928 58.100 -0.053 0.000 1.125 169 Y CB -0.732 37.706 38.460 -0.037 0.000 0.975 169 Y HN 0.522 nan 8.280 nan 0.000 0.492 170 G N -3.202 105.660 108.800 0.103 0.000 3.015 170 G HA2 0.386 4.346 3.960 -0.001 0.000 0.281 170 G HA3 0.386 4.346 3.960 -0.001 0.000 0.281 170 G C -2.161 172.736 174.900 -0.005 0.000 1.386 170 G CA -1.118 43.976 45.100 -0.011 0.000 0.959 170 G HN -0.186 nan 8.290 nan 0.000 0.522 171 P HA -0.219 nan 4.420 nan 0.000 0.216 171 P C 2.369 179.668 177.300 -0.002 0.000 1.167 171 P CA 3.008 66.102 63.100 -0.010 0.000 0.914 171 P CB 0.064 31.758 31.700 -0.011 0.000 0.793 172 S N -0.903 114.794 115.700 -0.004 0.000 2.399 172 S HA -0.142 4.328 4.470 -0.001 0.000 0.231 172 S C 2.070 176.667 174.600 -0.006 0.000 1.022 172 S CA 1.339 59.536 58.200 -0.005 0.000 0.983 172 S CB -1.429 61.765 63.200 -0.009 0.000 0.803 172 S HN 0.162 nan 8.310 nan 0.000 0.480 173 A N 1.639 124.457 122.820 -0.003 0.000 1.975 173 A HA 0.098 4.418 4.320 -0.001 0.000 0.215 173 A C 2.355 179.944 177.584 0.008 0.000 1.170 173 A CA 1.481 53.514 52.037 -0.006 0.000 0.656 173 A CB -1.283 17.711 19.000 -0.011 0.000 0.821 173 A HN 0.532 nan 8.150 nan 0.000 0.449 174 T N 0.390 114.954 114.554 0.016 0.000 2.746 174 T HA -0.113 4.236 4.350 -0.001 0.000 0.267 174 T C 2.180 176.888 174.700 0.012 0.000 1.039 174 T CA 1.710 63.821 62.100 0.018 0.000 1.142 174 T CB -0.342 68.536 68.868 0.016 0.000 0.866 174 T HN 0.454 nan 8.240 nan 0.000 0.444 175 S N 0.912 116.616 115.700 0.007 0.000 2.400 175 S HA -0.137 4.333 4.470 -0.001 0.000 0.232 175 S C 2.038 176.640 174.600 0.003 0.000 1.025 175 S CA 1.234 59.437 58.200 0.005 0.000 0.993 175 S CB -0.184 63.017 63.200 0.002 0.000 0.808 175 S HN 0.601 nan 8.310 nan 0.000 0.478 176 E N 0.181 120.382 120.200 0.001 0.000 2.127 176 E HA 0.002 4.352 4.350 -0.001 0.000 0.191 176 E C 1.687 178.287 176.600 0.001 0.000 0.964 176 E CA 0.626 57.025 56.400 -0.002 0.000 0.832 176 E CB 0.163 29.858 29.700 -0.008 0.000 0.790 176 E HN 0.145 nan 8.360 nan 0.000 0.465 177 K N -0.727 119.676 120.400 0.005 0.000 2.168 177 K HA 0.155 4.475 4.320 -0.001 0.000 0.201 177 K C 0.326 176.939 176.600 0.021 0.000 1.049 177 K CA 0.465 56.758 56.287 0.012 0.000 0.974 177 K CB 0.614 33.122 32.500 0.014 0.000 0.792 177 K HN 0.033 nan 8.250 nan 0.000 0.463 178 c N 2.097 120.711 118.600 0.023 0.000 3.075 178 c HA 0.358 4.928 4.570 -0.001 0.000 0.262 178 c C -1.896 172.207 174.090 0.021 0.000 1.371 178 c CA -1.540 54.806 56.329 0.028 0.000 1.594 178 c CB 0.207 42.737 42.510 0.034 0.000 1.849 178 c HN 0.265 nan 8.230 nan 0.000 0.475 179 P HA -0.136 nan 4.420 nan 0.000 0.215 179 P C 1.808 179.116 177.300 0.013 0.000 1.157 179 P CA 1.931 65.038 63.100 0.011 0.000 0.874 179 P CB 0.101 31.806 31.700 0.007 0.000 0.790 180 G N -1.327 107.482 108.800 0.015 0.000 2.498 180 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.219 180 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.219 180 G C 1.198 176.109 174.900 0.018 0.000 1.119 180 G CA 0.867 45.977 45.100 0.015 0.000 0.766 180 G HN 0.349 nan 8.290 nan 0.000 0.552 181 N N 0.043 118.756 118.700 0.022 0.000 2.356 181 N HA 0.307 5.047 4.740 -0.001 0.000 0.178 181 N C 1.049 176.571 175.510 0.019 0.000 1.075 181 N CA 0.162 53.227 53.050 0.024 0.000 0.889 181 N CB 0.318 38.823 38.487 0.030 0.000 0.999 181 N HN 0.264 nan 8.380 nan 0.000 0.464 182 A N 0.913 123.743 122.820 0.016 0.000 2.566 182 A HA -0.026 4.294 4.320 -0.001 0.000 0.245 182 A C 1.278 178.871 177.584 0.014 0.000 1.056 182 A CA -0.080 51.965 52.037 0.014 0.000 0.757 182 A CB -0.016 18.990 19.000 0.011 0.000 0.979 182 A HN 0.311 nan 8.150 nan 0.000 0.508 183 L N 2.195 123.428 121.223 0.017 0.000 2.042 183 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 183 L C 2.592 179.471 176.870 0.016 0.000 1.076 183 L CA 2.556 57.409 54.840 0.022 0.000 0.749 183 L CB -0.366 41.712 42.059 0.031 0.000 0.893 183 L HN 0.888 nan 8.230 nan 0.000 0.432 184 E N -0.174 120.033 120.200 0.013 0.000 2.516 184 E HA -0.196 4.154 4.350 -0.001 0.000 0.199 184 E C 0.857 177.459 176.600 0.005 0.000 1.069 184 E CA 0.798 57.202 56.400 0.008 0.000 0.876 184 E CB -0.180 29.524 29.700 0.007 0.000 0.843 184 E HN 0.547 nan 8.360 nan 0.000 0.530 185 K N -0.375 120.029 120.400 0.006 0.000 2.506 185 K HA 0.253 4.573 4.320 -0.001 0.000 0.204 185 K C 0.559 177.161 176.600 0.003 0.000 1.045 185 K CA 0.254 56.544 56.287 0.004 0.000 1.074 185 K CB 1.047 33.550 32.500 0.004 0.000 0.842 185 K HN 0.206 nan 8.250 nan 0.000 0.514 186 G N 1.027 109.830 108.800 0.005 0.000 2.176 186 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.253 186 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.253 186 G C 0.454 175.358 174.900 0.006 0.000 0.979 186 G CA -0.112 44.990 45.100 0.004 0.000 0.641 186 G HN 0.485 nan 8.290 nan 0.000 0.530 187 G N -0.720 108.086 108.800 0.010 0.000 2.588 187 G HA2 0.515 4.475 3.960 -0.001 0.000 0.281 187 G HA3 0.515 4.475 3.960 -0.001 0.000 0.281 187 G C 0.844 175.755 174.900 0.018 0.000 1.236 187 G CA 0.281 45.388 45.100 0.012 0.000 0.969 187 G HN 0.229 nan 8.290 nan 0.000 0.504 188 K N -0.608 119.804 120.400 0.020 0.000 2.283 188 K HA 0.302 4.622 4.320 -0.001 0.000 0.202 188 K C 1.210 177.831 176.600 0.036 0.000 1.048 188 K CA 1.132 57.436 56.287 0.029 0.000 0.948 188 K CB -0.106 32.413 32.500 0.032 0.000 0.742 188 K HN 1.080 nan 8.250 nan 0.000 0.458 189 G N -0.608 108.209 108.800 0.028 0.000 2.408 189 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.682 189 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.682 189 G C -0.521 174.385 174.900 0.010 0.000 1.303 189 G CA -0.526 44.586 45.100 0.021 0.000 0.966 189 G HN 0.198 nan 8.290 nan 0.000 0.560 190 S N -0.957 114.738 115.700 -0.008 0.000 2.634 190 S HA 0.575 5.044 4.470 -0.001 0.000 0.261 190 S C 1.835 176.409 174.600 -0.044 0.000 1.271 190 S CA 0.027 58.215 58.200 -0.019 0.000 0.985 190 S CB 0.914 64.095 63.200 -0.031 0.000 0.968 190 S HN 0.868 nan 8.310 nan 0.000 0.568 191 I N 0.782 121.318 120.570 -0.057 0.000 2.163 191 I HA -0.210 3.960 4.170 -0.001 0.000 0.243 191 I C 2.615 178.649 176.117 -0.138 0.000 1.085 191 I CA 1.673 62.915 61.300 -0.098 0.000 1.347 191 I CB -0.994 36.925 38.000 -0.135 0.000 1.044 191 I HN 0.727 nan 8.210 nan 0.000 0.408 192 T N -0.111 114.325 114.554 -0.197 0.000 2.867 192 T HA -0.149 4.201 4.350 -0.001 0.000 0.268 192 T C 1.716 176.257 174.700 -0.265 0.000 1.057 192 T CA 1.187 63.092 62.100 -0.326 0.000 1.136 192 T CB -0.207 68.328 68.868 -0.555 0.000 0.874 192 T HN 0.416 nan 8.240 nan 0.000 0.466 193 E N 1.053 121.150 120.200 -0.170 0.000 2.107 193 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 193 E C 2.515 179.084 176.600 -0.051 0.000 0.982 193 E CA 0.768 57.106 56.400 -0.103 0.000 0.809 193 E CB -0.059 29.614 29.700 -0.046 0.000 0.756 193 E HN 0.551 nan 8.360 nan 0.000 0.459 194 Q N 0.474 120.253 119.800 -0.035 0.000 2.167 194 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 194 Q C 2.400 178.403 176.000 0.005 0.000 0.970 194 Q CA 0.681 56.488 55.803 0.006 0.000 0.855 194 Q CB -0.081 28.670 28.738 0.021 0.000 0.911 194 Q HN 0.314 nan 8.270 nan 0.000 0.438 195 L N 0.476 121.680 121.223 -0.032 0.000 2.017 195 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 195 L C 1.973 178.857 176.870 0.024 0.000 1.073 195 L CA 0.923 55.760 54.840 -0.006 0.000 0.745 195 L CB -0.163 41.882 42.059 -0.025 0.000 0.894 195 L HN 0.188 nan 8.230 nan 0.000 0.432 196 L N 0.484 121.685 121.223 -0.037 0.000 2.079 196 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 196 L C 2.400 179.333 176.870 0.105 0.000 1.081 196 L CA 1.554 56.368 54.840 -0.044 0.000 0.752 196 L CB -1.777 40.191 42.059 -0.152 0.000 0.896 196 L HN 0.437 nan 8.230 nan 0.000 0.433 197 N N -0.233 118.507 118.700 0.066 0.000 2.171 197 N HA -0.064 4.675 4.740 -0.001 0.000 0.184 197 N C 1.849 177.420 175.510 0.102 0.000 1.021 197 N CA 1.325 54.429 53.050 0.090 0.000 0.854 197 N CB -0.149 38.387 38.487 0.081 0.000 0.994 197 N HN 0.292 nan 8.380 nan 0.000 0.426 198 A N 0.984 123.862 122.820 0.097 0.000 2.024 198 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 198 A C 1.007 178.654 177.584 0.105 0.000 1.164 198 A CA 0.556 52.650 52.037 0.094 0.000 0.643 198 A CB -0.539 18.509 19.000 0.081 0.000 0.806 198 A HN 0.378 nan 8.150 nan 0.000 0.451 199 R N -1.500 119.097 120.500 0.162 0.000 3.092 199 R HA -0.192 4.148 4.340 -0.001 0.000 0.245 199 R C 0.224 176.572 176.300 0.080 0.000 0.881 199 R CA 0.112 56.296 56.100 0.139 0.000 0.614 199 R CB -1.823 28.486 30.300 0.016 0.000 1.128 199 R HN 0.777 nan 8.270 nan 0.000 0.483 200 A N 0.810 123.705 122.820 0.124 0.000 2.346 200 A HA 0.100 4.420 4.320 -0.001 0.000 0.252 200 A C 1.096 178.717 177.584 0.061 0.000 1.089 200 A CA 0.002 52.097 52.037 0.097 0.000 0.797 200 A CB 0.301 19.373 19.000 0.120 0.000 1.047 200 A HN 0.560 nan 8.150 nan 0.000 0.494 201 D N -0.527 119.896 120.400 0.038 0.000 2.117 201 D HA -0.024 4.616 4.640 -0.001 0.000 0.198 201 D C 0.012 176.314 176.300 0.003 0.000 0.982 201 D CA 1.580 55.578 54.000 -0.003 0.000 0.828 201 D CB 0.039 40.833 40.800 -0.009 0.000 0.967 201 D HN 0.195 nan 8.370 nan 0.000 0.464 202 V N 0.973 120.899 119.914 0.020 0.000 2.525 202 V HA 0.277 4.397 4.120 -0.001 0.000 0.299 202 V C -0.437 175.682 176.094 0.041 0.000 1.034 202 V CA -0.450 61.859 62.300 0.014 0.000 0.863 202 V CB 2.112 33.914 31.823 -0.035 0.000 0.999 202 V HN -0.096 nan 8.190 nan 0.000 0.423 203 T N 6.757 121.339 114.554 0.048 0.000 2.890 203 T HA 0.723 5.073 4.350 -0.001 0.000 0.295 203 T C -0.738 173.968 174.700 0.010 0.000 0.993 203 T CA -0.347 61.779 62.100 0.043 0.000 0.979 203 T CB 0.980 69.882 68.868 0.057 0.000 0.967 203 T HN 0.380 nan 8.240 nan 0.000 0.441 204 L N 2.461 123.709 121.223 0.042 0.000 2.436 204 L HA 0.921 5.261 4.340 -0.001 0.000 0.268 204 L C 0.467 177.407 176.870 0.117 0.000 0.974 204 L CA -0.669 54.229 54.840 0.097 0.000 0.826 204 L CB 2.176 44.367 42.059 0.220 0.000 1.291 204 L HN 0.907 nan 8.230 nan 0.000 0.406 205 G N 1.050 109.921 108.800 0.118 0.000 2.335 205 G HA2 0.491 4.451 3.960 -0.001 0.000 0.291 205 G HA3 0.491 4.451 3.960 -0.001 0.000 0.291 205 G C -1.007 173.947 174.900 0.090 0.000 1.261 205 G CA 0.030 45.209 45.100 0.133 0.000 0.871 205 G HN 0.803 nan 8.290 nan 0.000 0.491 206 G N -2.100 106.745 108.800 0.075 0.000 2.736 206 G HA2 0.643 4.602 3.960 -0.001 0.000 0.229 206 G HA3 0.643 4.602 3.960 -0.001 0.000 0.229 206 G C 0.986 175.911 174.900 0.041 0.000 1.380 206 G CA 0.432 45.563 45.100 0.052 0.000 1.040 206 G HN 2.367 nan 8.290 nan 0.000 0.568 207 G N -1.971 106.870 108.800 0.068 0.000 2.248 207 G HA2 0.182 4.141 3.960 -0.001 0.000 0.252 207 G HA3 0.182 4.141 3.960 -0.001 0.000 0.252 207 G C 0.914 175.919 174.900 0.176 0.000 1.085 207 G CA 0.866 46.039 45.100 0.121 0.000 0.845 207 G HN 1.566 nan 8.290 nan 0.000 0.494 208 A N -0.249 122.621 122.820 0.083 0.000 2.067 208 A HA 0.207 4.527 4.320 -0.001 0.000 0.217 208 A C 2.212 179.887 177.584 0.152 0.000 1.156 208 A CA 2.071 54.141 52.037 0.056 0.000 0.683 208 A CB -0.183 18.785 19.000 -0.053 0.000 0.808 208 A HN 0.544 nan 8.150 nan 0.000 0.455 209 K N 0.118 120.593 120.400 0.126 0.000 1.991 209 K HA -0.173 4.146 4.320 -0.001 0.000 0.212 209 K C 1.776 178.447 176.600 0.118 0.000 1.049 209 K CA 2.219 58.569 56.287 0.106 0.000 0.932 209 K CB -0.752 31.802 32.500 0.089 0.000 0.717 209 K HN 0.371 nan 8.250 nan 0.000 0.441 210 T N 0.933 115.567 114.554 0.134 0.000 2.849 210 T HA -0.104 4.245 4.350 -0.001 0.000 0.270 210 T C 1.457 176.138 174.700 -0.030 0.000 1.066 210 T CA 1.173 63.305 62.100 0.054 0.000 1.130 210 T CB -0.313 68.584 68.868 0.049 0.000 0.864 210 T HN 0.187 nan 8.240 nan 0.000 0.481 211 F N 1.241 121.174 119.950 -0.029 0.000 2.664 211 F HA 0.129 4.656 4.527 -0.001 0.000 0.297 211 F C 2.211 177.986 175.800 -0.042 0.000 1.164 211 F CA 0.177 58.143 58.000 -0.058 0.000 1.472 211 F CB -0.318 38.627 39.000 -0.092 0.000 1.108 211 F HN 0.155 nan 8.300 nan 0.000 0.596 212 A N -0.925 121.958 122.820 0.106 0.000 2.081 212 A HA 0.017 4.336 4.320 -0.001 0.000 0.214 212 A C 1.058 178.660 177.584 0.029 0.000 1.158 212 A CA -0.008 52.067 52.037 0.063 0.000 0.724 212 A CB -0.343 18.688 19.000 0.052 0.000 0.826 212 A HN 0.254 nan 8.150 nan 0.000 0.463 213 E N 0.222 120.425 120.200 0.005 0.000 2.418 213 E HA 0.229 4.579 4.350 -0.001 0.000 0.261 213 E C -0.163 176.433 176.600 -0.006 0.000 1.070 213 E CA 0.216 56.611 56.400 -0.007 0.000 0.931 213 E CB 0.490 30.175 29.700 -0.025 0.000 0.954 213 E HN 0.203 nan 8.360 nan 0.000 0.439 214 T N 0.564 115.121 114.554 0.005 0.000 2.824 214 T HA 0.494 4.844 4.350 -0.001 0.000 0.280 214 T C -0.495 174.218 174.700 0.022 0.000 0.995 214 T CA -0.685 61.427 62.100 0.020 0.000 1.009 214 T CB 0.937 69.822 68.868 0.028 0.000 0.955 214 T HN 0.495 nan 8.240 nan 0.000 0.452 215 A N 3.398 126.243 122.820 0.042 0.000 2.540 215 A HA 0.365 4.684 4.320 -0.001 0.000 0.239 215 A C 1.635 179.245 177.584 0.043 0.000 1.061 215 A CA 0.361 52.429 52.037 0.051 0.000 0.758 215 A CB -0.134 18.928 19.000 0.104 0.000 0.991 215 A HN 1.097 nan 8.150 nan 0.000 0.502 216 T N -0.727 113.846 114.554 0.031 0.000 3.088 216 T HA 0.487 4.837 4.350 -0.001 0.000 0.259 216 T C 0.593 175.306 174.700 0.021 0.000 1.122 216 T CA 0.893 63.007 62.100 0.022 0.000 1.095 216 T CB -0.275 68.602 68.868 0.014 0.000 0.930 216 T HN 1.812 nan 8.240 nan 0.000 0.508 217 A N -0.724 122.114 122.820 0.031 0.000 2.493 217 A HA 0.788 5.108 4.320 -0.001 0.000 0.300 217 A C 0.353 177.954 177.584 0.027 0.000 1.152 217 A CA -0.239 51.809 52.037 0.019 0.000 0.643 217 A CB 0.541 19.548 19.000 0.011 0.000 1.316 217 A HN 1.495 nan 8.150 nan 0.000 0.469 218 G N -0.682 108.114 108.800 -0.006 0.000 2.725 218 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.220 218 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.220 218 G C 0.578 175.397 174.900 -0.134 0.000 1.357 218 G CA 0.923 46.000 45.100 -0.039 0.000 0.866 218 G HN 1.386 nan 8.290 nan 0.000 0.548 219 E N -0.956 119.051 120.200 -0.322 0.000 2.130 219 E HA -0.123 4.227 4.350 -0.001 0.000 0.196 219 E C 1.193 177.371 176.600 -0.703 0.000 0.998 219 E CA 1.993 57.978 56.400 -0.691 0.000 0.806 219 E CB -0.081 28.814 29.700 -1.342 0.000 0.738 219 E HN 0.526 nan 8.360 nan 0.000 0.459 220 W N 1.744 123.051 121.300 0.011 0.000 3.151 220 W HA 0.196 4.856 4.660 -0.000 0.000 0.424 220 W C 0.232 176.755 176.519 0.006 0.000 1.012 220 W CA -0.630 56.722 57.345 0.012 0.000 2.018 220 W CB -0.540 28.930 29.460 0.017 0.000 1.087 220 W HN 0.172 nan 8.180 nan 0.000 0.740 221 Q N 0.294 120.149 119.800 0.090 0.000 2.333 221 Q HA 0.237 4.577 4.340 -0.001 0.000 0.299 221 Q C 1.500 177.540 176.000 0.067 0.000 1.067 221 Q CA 2.230 58.073 55.803 0.067 0.000 0.943 221 Q CB 0.589 29.338 28.738 0.018 0.000 1.233 221 Q HN 0.452 nan 8.270 nan 0.000 0.401 222 G N 2.744 111.581 108.800 0.061 0.000 2.304 222 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.252 222 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.252 222 G C -0.260 174.679 174.900 0.066 0.000 1.014 222 G CA 0.334 45.465 45.100 0.052 0.000 0.619 222 G HN 0.542 nan 8.290 nan 0.000 0.525 223 K N 1.989 122.450 120.400 0.101 0.000 2.118 223 K HA 0.555 4.874 4.320 -0.001 0.000 0.264 223 K C 0.980 177.627 176.600 0.079 0.000 1.000 223 K CA 0.309 56.659 56.287 0.104 0.000 0.929 223 K CB 0.796 33.397 32.500 0.167 0.000 1.021 223 K HN 0.556 nan 8.250 nan 0.000 0.463 224 T N -1.124 113.464 114.554 0.056 0.000 2.868 224 T HA 0.118 4.467 4.350 -0.001 0.000 0.292 224 T C 1.429 176.147 174.700 0.031 0.000 1.028 224 T CA -0.717 61.407 62.100 0.040 0.000 1.059 224 T CB 0.461 69.354 68.868 0.042 0.000 0.991 224 T HN 0.179 nan 8.240 nan 0.000 0.531 225 L N 0.492 121.718 121.223 0.006 0.000 2.261 225 L HA 0.057 4.397 4.340 -0.001 0.000 0.216 225 L C 2.766 179.691 176.870 0.091 0.000 1.114 225 L CA 1.431 56.255 54.840 -0.028 0.000 0.777 225 L CB -1.482 40.455 42.059 -0.204 0.000 0.910 225 L HN 0.796 nan 8.230 nan 0.000 0.440 226 R N -0.190 120.393 120.500 0.137 0.000 2.066 226 R HA -0.128 4.212 4.340 -0.001 0.000 0.232 226 R C 2.163 178.467 176.300 0.006 0.000 1.131 226 R CA 1.254 57.409 56.100 0.091 0.000 0.955 226 R CB -0.004 30.325 30.300 0.050 0.000 0.851 226 R HN 0.405 nan 8.270 nan 0.000 0.432 227 E N 0.208 120.416 120.200 0.013 0.000 2.058 227 E HA -0.308 4.041 4.350 -0.001 0.000 0.194 227 E C 2.039 178.618 176.600 -0.036 0.000 0.997 227 E CA 1.573 57.978 56.400 0.009 0.000 0.801 227 E CB -0.114 29.612 29.700 0.043 0.000 0.746 227 E HN 0.449 nan 8.360 nan 0.000 0.450 228 Q N 0.795 120.540 119.800 -0.092 0.000 2.045 228 Q HA -0.252 4.087 4.340 -0.001 0.000 0.206 228 Q C 2.183 177.983 176.000 -0.333 0.000 0.991 228 Q CA 1.868 57.464 55.803 -0.344 0.000 0.851 228 Q CB -0.225 28.281 28.738 -0.387 0.000 0.911 228 Q HN 0.246 nan 8.270 nan 0.000 0.418 229 A N 0.503 123.204 122.820 -0.200 0.000 1.892 229 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 229 A C 1.975 179.566 177.584 0.011 0.000 1.188 229 A CA 2.050 53.987 52.037 -0.166 0.000 0.631 229 A CB -0.800 18.045 19.000 -0.258 0.000 0.822 229 A HN 0.633 nan 8.150 nan 0.000 0.447 230 Q N -0.755 119.034 119.800 -0.019 0.000 2.050 230 Q HA -0.037 4.303 4.340 -0.001 0.000 0.202 230 Q C 2.380 178.395 176.000 0.024 0.000 0.980 230 Q CA 1.522 57.335 55.803 0.017 0.000 0.840 230 Q CB -0.435 28.305 28.738 0.003 0.000 0.898 230 Q HN 0.682 nan 8.270 nan 0.000 0.424 231 A N 1.235 124.055 122.820 0.000 0.000 2.019 231 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 231 A C 1.724 179.338 177.584 0.049 0.000 1.164 231 A CA 1.131 53.197 52.037 0.050 0.000 0.644 231 A CB -0.239 18.825 19.000 0.107 0.000 0.805 231 A HN 0.175 nan 8.150 nan 0.000 0.449 232 R N -1.308 119.173 120.500 -0.030 0.000 2.317 232 R HA 0.191 4.530 4.340 -0.001 0.000 0.208 232 R C 1.147 177.449 176.300 0.004 0.000 0.914 232 R CA 0.762 56.858 56.100 -0.006 0.000 1.060 232 R CB -0.269 29.996 30.300 -0.058 0.000 1.015 232 R HN 0.820 nan 8.270 nan 0.000 0.498 233 G N 0.799 109.613 108.800 0.023 0.000 2.144 233 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 233 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 233 G C -0.327 174.535 174.900 -0.063 0.000 0.988 233 G CA -0.427 44.656 45.100 -0.029 0.000 0.659 233 G HN 0.284 nan 8.290 nan 0.000 0.522 234 Y N 1.580 121.840 120.300 -0.066 0.000 2.425 234 Y HA 0.402 4.951 4.550 -0.001 0.000 0.331 234 Y C 1.317 177.174 175.900 -0.072 0.000 1.157 234 Y CA 0.423 58.480 58.100 -0.071 0.000 1.372 234 Y CB 0.735 39.141 38.460 -0.090 0.000 1.253 234 Y HN 0.433 nan 8.280 nan 0.000 0.536 235 Q N 3.010 122.850 119.800 0.067 0.000 2.360 235 Q HA 0.471 4.811 4.340 -0.001 0.000 0.254 235 Q C -1.632 174.367 176.000 -0.001 0.000 0.975 235 Q CA -0.814 54.999 55.803 0.017 0.000 0.912 235 Q CB 0.813 29.547 28.738 -0.008 0.000 1.212 235 Q HN 0.470 nan 8.270 nan 0.000 0.452 236 L N 3.681 124.882 121.223 -0.038 0.000 2.292 236 L HA 0.428 4.768 4.340 -0.001 0.000 0.284 236 L C -0.190 176.615 176.870 -0.109 0.000 1.065 236 L CA -0.452 54.322 54.840 -0.111 0.000 0.806 236 L CB 1.681 43.650 42.059 -0.150 0.000 1.175 236 L HN 0.645 nan 8.230 nan 0.000 0.431 237 V N -0.293 119.527 119.914 -0.158 0.000 2.823 237 V HA 0.809 4.929 4.120 -0.001 0.000 0.312 237 V C 0.188 176.138 176.094 -0.240 0.000 1.072 237 V CA -0.152 62.082 62.300 -0.110 0.000 0.937 237 V CB 1.841 33.662 31.823 -0.004 0.000 1.013 237 V HN 0.750 nan 8.190 nan 0.000 0.430 238 S N 0.277 115.923 115.700 -0.090 0.000 2.733 238 S HA 0.419 4.888 4.470 -0.001 0.000 0.247 238 S C -0.139 174.604 174.600 0.239 0.000 1.043 238 S CA 0.204 58.348 58.200 -0.094 0.000 1.066 238 S CB -0.479 62.673 63.200 -0.081 0.000 1.045 238 S HN 1.149 nan 8.310 nan 0.000 0.586 239 D N -0.557 120.067 120.400 0.372 0.000 2.665 239 D HA 0.689 5.329 4.640 -0.001 0.000 0.287 239 D C 0.822 177.228 176.300 0.177 0.000 1.266 239 D CA -0.400 53.784 54.000 0.306 0.000 0.830 239 D CB 0.624 41.499 40.800 0.125 0.000 1.356 239 D HN -0.046 nan 8.370 nan 0.000 0.437 240 A N 0.074 122.877 122.820 -0.028 0.000 1.933 240 A HA 0.146 4.466 4.320 -0.001 0.000 0.218 240 A C 2.117 179.689 177.584 -0.019 0.000 1.175 240 A CA 2.464 54.446 52.037 -0.092 0.000 0.628 240 A CB -1.325 17.601 19.000 -0.124 0.000 0.814 240 A HN 0.716 nan 8.150 nan 0.000 0.444 241 A N 0.482 123.305 122.820 0.005 0.000 1.845 241 A HA -0.114 4.206 4.320 -0.001 0.000 0.215 241 A C 2.524 180.121 177.584 0.022 0.000 1.195 241 A CA 2.512 54.554 52.037 0.008 0.000 0.616 241 A CB -1.181 17.825 19.000 0.010 0.000 0.832 241 A HN 0.953 nan 8.150 nan 0.000 0.443 242 S N -0.191 115.535 115.700 0.044 0.000 2.399 242 S HA -0.156 4.314 4.470 -0.001 0.000 0.231 242 S C 1.798 176.432 174.600 0.057 0.000 1.022 242 S CA 1.448 59.675 58.200 0.044 0.000 0.983 242 S CB -0.635 62.592 63.200 0.045 0.000 0.803 242 S HN 0.446 nan 8.310 nan 0.000 0.480 243 L N 2.647 123.927 121.223 0.095 0.000 2.056 243 L HA 0.038 4.378 4.340 -0.001 0.000 0.207 243 L C 1.769 178.657 176.870 0.031 0.000 1.078 243 L CA 1.738 56.639 54.840 0.101 0.000 0.749 243 L CB -0.993 41.145 42.059 0.131 0.000 0.901 243 L HN 0.146 nan 8.230 nan 0.000 0.433 244 N N -0.762 117.942 118.700 0.007 0.000 2.381 244 N HA -0.099 4.641 4.740 -0.001 0.000 0.182 244 N C 1.810 177.316 175.510 -0.006 0.000 1.025 244 N CA 1.244 54.288 53.050 -0.011 0.000 0.888 244 N CB -0.189 38.287 38.487 -0.018 0.000 0.965 244 N HN 0.360 nan 8.380 nan 0.000 0.438 245 S N 0.248 115.949 115.700 0.002 0.000 2.423 245 S HA 0.003 4.473 4.470 -0.001 0.000 0.231 245 S C 0.904 175.502 174.600 -0.003 0.000 1.014 245 S CA 0.113 58.313 58.200 0.000 0.000 0.965 245 S CB 0.078 63.281 63.200 0.004 0.000 0.785 245 S HN 0.038 nan 8.310 nan 0.000 0.495 246 V N 3.547 123.460 119.914 -0.001 0.000 2.493 246 V HA 0.016 4.136 4.120 -0.001 0.000 0.292 246 V C 1.582 177.666 176.094 -0.017 0.000 1.016 246 V CA 0.876 63.171 62.300 -0.008 0.000 1.097 246 V CB 0.402 32.222 31.823 -0.005 0.000 0.947 246 V HN 0.595 nan 8.190 nan 0.000 0.479 247 T N 1.201 115.744 114.554 -0.018 0.000 3.023 247 T HA 0.206 4.556 4.350 -0.001 0.000 0.249 247 T C 0.287 174.971 174.700 -0.027 0.000 1.050 247 T CA 0.184 62.272 62.100 -0.021 0.000 1.088 247 T CB 0.268 69.127 68.868 -0.015 0.000 0.946 247 T HN 0.722 nan 8.240 nan 0.000 0.480 248 E N 0.730 120.914 120.200 -0.028 0.000 2.383 248 E HA 0.774 5.124 4.350 -0.001 0.000 0.275 248 E C -1.369 175.208 176.600 -0.039 0.000 0.918 248 E CA -1.291 55.090 56.400 -0.033 0.000 0.764 248 E CB 1.680 31.364 29.700 -0.027 0.000 1.252 248 E HN 0.304 nan 8.360 nan 0.000 0.449 249 A N 2.241 125.033 122.820 -0.047 0.000 2.437 249 A HA 0.760 5.080 4.320 -0.001 0.000 0.293 249 A C -1.257 176.295 177.584 -0.053 0.000 1.038 249 A CA -0.578 51.428 52.037 -0.052 0.000 0.708 249 A CB 0.400 19.367 19.000 -0.054 0.000 1.251 249 A HN 0.865 nan 8.150 nan 0.000 0.409 250 N N 0.580 119.245 118.700 -0.059 0.000 3.449 250 N HA 0.280 5.019 4.740 -0.001 0.000 0.312 250 N C 0.286 175.750 175.510 -0.077 0.000 1.582 250 N CA -0.685 52.334 53.050 -0.052 0.000 0.850 250 N CB 0.330 38.794 38.487 -0.038 0.000 1.822 250 N HN 0.156 nan 8.380 nan 0.000 0.577 251 Q N -0.515 119.247 119.800 -0.063 0.000 2.167 251 Q HA -0.033 4.307 4.340 -0.001 0.000 0.202 251 Q C 1.117 177.055 176.000 -0.102 0.000 0.970 251 Q CA 1.567 57.321 55.803 -0.082 0.000 0.855 251 Q CB -0.231 28.481 28.738 -0.044 0.000 0.911 251 Q HN 0.585 nan 8.270 nan 0.000 0.438 252 Q N 0.177 119.931 119.800 -0.075 0.000 2.123 252 Q HA -0.017 4.322 4.340 -0.001 0.000 0.199 252 Q C 0.649 176.592 176.000 -0.095 0.000 0.966 252 Q CA 0.814 56.575 55.803 -0.069 0.000 0.845 252 Q CB 0.214 28.927 28.738 -0.042 0.000 0.907 252 Q HN 0.133 nan 8.270 nan 0.000 0.439 253 K N 1.125 121.464 120.400 -0.102 0.000 3.029 253 K HA 0.226 4.546 4.320 -0.001 0.000 0.169 253 K C -2.657 173.865 176.600 -0.130 0.000 1.090 253 K CA -1.743 54.480 56.287 -0.107 0.000 0.883 253 K CB 1.295 33.757 32.500 -0.062 0.000 1.080 253 K HN -0.087 nan 8.250 nan 0.000 0.613 254 P HA -0.022 nan 4.420 nan 0.000 0.271 254 P C -0.811 176.438 177.300 -0.086 0.000 1.218 254 P CA -0.561 62.401 63.100 -0.230 0.000 0.780 254 P CB 1.011 32.394 31.700 -0.528 0.000 0.901 255 L N 4.294 125.520 121.223 0.005 0.000 2.282 255 L HA 0.465 4.804 4.340 -0.001 0.000 0.288 255 L C -0.924 176.001 176.870 0.091 0.000 1.033 255 L CA -0.634 54.233 54.840 0.045 0.000 0.807 255 L CB 0.671 42.733 42.059 0.004 0.000 1.209 255 L HN 0.196 nan 8.230 nan 0.000 0.423 256 L N 5.477 126.726 121.223 0.044 0.000 2.345 256 L HA 0.760 5.100 4.340 -0.001 0.000 0.274 256 L C -0.082 176.630 176.870 -0.264 0.000 0.999 256 L CA -0.049 54.731 54.840 -0.100 0.000 0.849 256 L CB 1.254 43.188 42.059 -0.207 0.000 1.220 256 L HN 0.685 nan 8.230 nan 0.000 0.422 257 G N 5.929 114.538 108.800 -0.318 0.000 2.319 257 G HA2 0.567 4.527 3.960 -0.001 0.000 0.308 257 G HA3 0.567 4.527 3.960 -0.001 0.000 0.308 257 G C -1.041 173.308 174.900 -0.918 0.000 1.117 257 G CA -0.427 44.258 45.100 -0.690 0.000 0.903 257 G HN 0.535 nan 8.290 nan 0.000 0.436 258 L N 2.900 123.532 121.223 -0.985 0.000 2.324 258 L HA 0.352 4.692 4.340 -0.001 0.000 0.274 258 L C -0.293 176.197 176.870 -0.633 0.000 1.012 258 L CA -0.658 53.783 54.840 -0.665 0.000 0.859 258 L CB 1.159 42.905 42.059 -0.521 0.000 1.224 258 L HN 0.541 nan 8.230 nan 0.000 0.429 259 F N 1.718 121.628 119.950 -0.068 0.000 2.641 259 F HA 0.551 5.078 4.527 -0.000 0.000 0.302 259 F C 0.968 176.749 175.800 -0.031 0.000 1.098 259 F CA -0.383 57.588 58.000 -0.047 0.000 1.318 259 F CB 0.426 39.401 39.000 -0.042 0.000 1.035 259 F HN 0.446 nan 8.300 nan 0.000 0.551 260 A N -0.654 122.212 122.820 0.076 0.000 2.599 260 A HA 0.399 4.718 4.320 -0.001 0.000 0.294 260 A C -0.001 177.604 177.584 0.035 0.000 1.055 260 A CA -0.652 51.423 52.037 0.062 0.000 0.683 260 A CB 0.446 19.491 19.000 0.076 0.000 1.278 260 A HN -0.068 nan 8.150 nan 0.000 0.412 261 D N 0.429 120.851 120.400 0.038 0.000 2.144 261 D HA 0.100 4.740 4.640 -0.001 0.000 0.200 261 D C 1.340 177.678 176.300 0.064 0.000 0.978 261 D CA 2.409 56.435 54.000 0.044 0.000 0.833 261 D CB 0.218 41.041 40.800 0.039 0.000 0.961 261 D HN 0.737 nan 8.370 nan 0.000 0.470 262 G N -0.426 108.410 108.800 0.061 0.000 3.356 262 G HA2 0.160 4.119 3.960 -0.001 0.000 0.178 262 G HA3 0.160 4.119 3.960 -0.001 0.000 0.178 262 G C 0.006 174.944 174.900 0.064 0.000 1.175 262 G CA -0.402 44.742 45.100 0.073 0.000 0.840 262 G HN -0.028 nan 8.290 nan 0.000 0.658 263 N N 0.561 119.291 118.700 0.050 0.000 2.482 263 N HA 0.251 4.990 4.740 -0.001 0.000 0.260 263 N C 0.165 175.696 175.510 0.035 0.000 1.236 263 N CA 0.074 53.144 53.050 0.034 0.000 0.938 263 N CB 0.928 39.421 38.487 0.010 0.000 1.128 263 N HN 0.273 nan 8.380 nan 0.000 0.448 264 M N 1.866 121.487 119.600 0.034 0.000 2.240 264 M HA 0.168 4.648 4.480 -0.001 0.000 0.333 264 M C -1.732 174.574 176.300 0.010 0.000 1.110 264 M CA -1.190 54.130 55.300 0.033 0.000 1.173 264 M CB 0.201 32.822 32.600 0.035 0.000 1.458 264 M HN 0.286 nan 8.290 nan 0.000 0.458 265 P HA 0.088 nan 4.420 nan 0.000 0.268 265 P C -0.742 176.552 177.300 -0.011 0.000 1.204 265 P CA -0.338 62.764 63.100 0.004 0.000 0.768 265 P CB 0.088 31.794 31.700 0.010 0.000 0.842 266 V N 1.649 121.558 119.914 -0.008 0.000 2.924 266 V HA 0.185 4.305 4.120 -0.001 0.000 0.305 266 V C 1.931 178.021 176.094 -0.007 0.000 1.073 266 V CA -0.307 61.977 62.300 -0.026 0.000 1.098 266 V CB 0.356 32.168 31.823 -0.020 0.000 1.000 266 V HN 0.578 nan 8.190 nan 0.000 0.484 267 R N 1.367 121.833 120.500 -0.056 0.000 2.062 267 R HA 0.044 4.383 4.340 -0.001 0.000 0.229 267 R C 0.070 176.511 176.300 0.235 0.000 1.128 267 R CA 1.007 57.094 56.100 -0.021 0.000 0.960 267 R CB 0.125 30.267 30.300 -0.263 0.000 0.855 267 R HN 0.752 nan 8.270 nan 0.000 0.432 268 W N 0.157 121.444 121.300 -0.022 0.000 2.736 268 W HA 0.506 5.166 4.660 -0.001 0.000 0.355 268 W C -0.616 175.888 176.519 -0.025 0.000 1.102 268 W CA -0.848 56.485 57.345 -0.021 0.000 1.164 268 W CB 0.580 30.020 29.460 -0.034 0.000 1.422 268 W HN -0.089 nan 8.180 nan 0.000 0.572 269 L N 1.206 122.561 121.223 0.220 0.000 2.370 269 L HA 0.967 5.307 4.340 -0.001 0.000 0.266 269 L C 0.350 177.263 176.870 0.071 0.000 1.002 269 L CA -0.753 54.151 54.840 0.107 0.000 0.818 269 L CB 2.008 44.106 42.059 0.065 0.000 1.325 269 L HN 0.551 nan 8.230 nan 0.000 0.418 270 G N 1.549 110.378 108.800 0.049 0.000 2.523 270 G HA2 0.614 4.574 3.960 -0.001 0.000 0.291 270 G HA3 0.614 4.574 3.960 -0.001 0.000 0.291 270 G C -3.263 171.651 174.900 0.024 0.000 1.450 270 G CA -0.643 44.475 45.100 0.031 0.000 0.790 270 G HN 0.289 nan 8.290 nan 0.000 0.496 271 P HA 0.384 nan 4.420 nan 0.000 0.278 271 P C -0.384 176.923 177.300 0.012 0.000 1.258 271 P CA -0.646 62.464 63.100 0.017 0.000 0.811 271 P CB 0.924 32.637 31.700 0.022 0.000 1.063 272 K N 0.917 121.318 120.400 0.001 0.000 2.258 272 K HA 0.483 4.803 4.320 -0.001 0.000 0.264 272 K C -0.183 176.419 176.600 0.004 0.000 1.007 272 K CA -0.546 55.728 56.287 -0.022 0.000 0.941 272 K CB 0.218 32.701 32.500 -0.028 0.000 0.966 272 K HN 0.525 nan 8.250 nan 0.000 0.480 273 A N 2.182 124.998 122.820 -0.006 0.000 2.445 273 A HA 0.273 4.593 4.320 -0.001 0.000 0.242 273 A C -0.024 177.602 177.584 0.070 0.000 1.075 273 A CA 0.126 52.206 52.037 0.072 0.000 0.777 273 A CB 0.082 19.180 19.000 0.163 0.000 1.013 273 A HN 0.868 nan 8.150 nan 0.000 0.493 274 T N -1.260 113.352 114.554 0.097 0.000 2.864 274 T HA 0.506 4.856 4.350 -0.001 0.000 0.289 274 T C -0.533 174.256 174.700 0.149 0.000 1.082 274 T CA -0.556 61.610 62.100 0.111 0.000 1.009 274 T CB 0.647 69.569 68.868 0.090 0.000 1.234 274 T HN 0.638 nan 8.240 nan 0.000 0.526 275 Y N 2.007 122.330 120.300 0.037 0.000 2.544 275 Y HA 0.224 4.774 4.550 -0.000 0.000 0.330 275 Y C 0.949 176.900 175.900 0.085 0.000 1.136 275 Y CA 0.546 58.652 58.100 0.010 0.000 1.417 275 Y CB -0.610 37.797 38.460 -0.088 0.000 1.229 275 Y HN 0.911 nan 8.280 nan 0.000 0.532 276 H N 1.935 120.664 119.070 -0.569 0.000 2.921 276 H HA -0.196 4.360 4.556 -0.000 0.000 0.281 276 H C 1.549 176.781 175.328 -0.160 0.000 1.165 276 H CA 0.534 56.332 56.048 -0.417 0.000 1.151 276 H CB -1.483 27.969 29.762 -0.516 0.000 1.311 276 H HN 0.875 nan 8.280 nan 0.000 0.361 277 G N 0.717 109.538 108.800 0.034 0.000 2.450 277 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.220 277 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.220 277 G C 1.687 176.602 174.900 0.026 0.000 1.130 277 G CA 0.827 45.953 45.100 0.044 0.000 0.760 277 G HN 0.671 nan 8.290 nan 0.000 0.557 278 N N 0.723 119.429 118.700 0.010 0.000 2.396 278 N HA -0.006 4.734 4.740 -0.001 0.000 0.180 278 N C 1.948 177.442 175.510 -0.026 0.000 1.028 278 N CA 0.864 53.913 53.050 -0.002 0.000 0.893 278 N CB -0.174 38.309 38.487 -0.008 0.000 0.967 278 N HN 0.449 nan 8.380 nan 0.000 0.440 279 I N 0.807 121.346 120.570 -0.052 0.000 2.685 279 I HA -0.049 4.120 4.170 -0.001 0.000 0.251 279 I C 1.038 177.138 176.117 -0.028 0.000 1.102 279 I CA 0.620 61.880 61.300 -0.068 0.000 1.442 279 I CB -0.110 37.797 38.000 -0.154 0.000 1.194 279 I HN -0.156 nan 8.210 nan 0.000 0.448 280 D N 1.519 121.917 120.400 -0.004 0.000 2.348 280 D HA 0.024 4.663 4.640 -0.001 0.000 0.216 280 D C 0.443 176.756 176.300 0.021 0.000 0.970 280 D CA 0.972 54.984 54.000 0.020 0.000 0.889 280 D CB 0.121 40.951 40.800 0.049 0.000 0.912 280 D HN 0.342 nan 8.370 nan 0.000 0.524 281 K N 0.322 120.733 120.400 0.019 0.000 2.444 281 K HA 0.413 4.733 4.320 -0.001 0.000 0.252 281 K C -2.515 174.095 176.600 0.017 0.000 0.993 281 K CA -1.692 54.608 56.287 0.021 0.000 0.847 281 K CB 2.361 34.878 32.500 0.029 0.000 1.340 281 K HN -0.166 nan 8.250 nan 0.000 0.446 282 P HA 0.112 nan 4.420 nan 0.000 0.274 282 P C -0.939 176.375 177.300 0.022 0.000 1.246 282 P CA -0.421 62.689 63.100 0.015 0.000 0.795 282 P CB 0.567 32.275 31.700 0.013 0.000 1.006 283 A N 1.171 124.005 122.820 0.022 0.000 2.407 283 A HA 0.352 4.672 4.320 -0.001 0.000 0.248 283 A C 0.141 177.750 177.584 0.041 0.000 1.082 283 A CA -0.348 51.710 52.037 0.035 0.000 0.785 283 A CB -0.089 18.930 19.000 0.031 0.000 1.020 283 A HN 0.356 nan 8.150 nan 0.000 0.489 284 V N 1.375 121.326 119.914 0.062 0.000 2.612 284 V HA 0.550 4.670 4.120 -0.001 0.000 0.301 284 V C 0.322 176.477 176.094 0.102 0.000 1.046 284 V CA -0.200 62.139 62.300 0.065 0.000 0.946 284 V CB 1.840 33.700 31.823 0.063 0.000 1.003 284 V HN 0.935 nan 8.190 nan 0.000 0.459 285 T N 2.763 117.360 114.554 0.072 0.000 2.847 285 T HA 0.304 4.653 4.350 -0.001 0.000 0.291 285 T C -0.204 174.512 174.700 0.026 0.000 0.998 285 T CA -0.332 61.823 62.100 0.092 0.000 0.967 285 T CB 0.788 69.666 68.868 0.017 0.000 0.954 285 T HN 0.766 nan 8.240 nan 0.000 0.441 286 c N 3.543 122.151 118.600 0.013 0.000 2.727 286 c HA 0.564 5.133 4.570 -0.001 0.000 0.401 286 c C 1.129 175.055 174.090 -0.274 0.000 1.294 286 c CA -0.562 55.668 56.329 -0.165 0.000 2.134 286 c CB -0.517 41.795 42.510 -0.330 0.000 2.724 286 c HN 0.931 nan 8.230 nan 0.000 0.677 287 T N 1.048 115.469 114.554 -0.222 0.000 2.893 287 T HA 0.461 4.810 4.350 -0.001 0.000 0.293 287 T C -2.972 171.652 174.700 -0.126 0.000 1.027 287 T CA -1.344 60.643 62.100 -0.189 0.000 0.988 287 T CB 1.549 70.375 68.868 -0.071 0.000 1.043 287 T HN 0.314 nan 8.240 nan 0.000 0.461 288 P HA 0.192 nan 4.420 nan 0.000 0.268 288 P C -0.389 176.971 177.300 0.100 0.000 1.205 288 P CA -0.434 62.726 63.100 0.101 0.000 0.771 288 P CB 0.374 32.120 31.700 0.076 0.000 0.858 289 N N 4.042 122.829 118.700 0.145 0.000 2.420 289 N HA 0.092 4.832 4.740 -0.001 0.000 0.262 289 N C -1.726 173.820 175.510 0.061 0.000 1.144 289 N CA -2.027 51.077 53.050 0.090 0.000 0.952 289 N CB 0.128 38.669 38.487 0.090 0.000 1.081 289 N HN 0.176 nan 8.380 nan 0.000 0.480 290 P HA -0.082 nan 4.420 nan 0.000 0.222 290 P C 0.306 177.622 177.300 0.025 0.000 1.147 290 P CA 1.260 64.377 63.100 0.029 0.000 0.790 290 P CB 0.280 31.992 31.700 0.021 0.000 0.780 291 Q N -0.850 118.966 119.800 0.027 0.000 2.360 291 Q HA 0.039 4.378 4.340 -0.001 0.000 0.202 291 Q C 1.944 177.956 176.000 0.020 0.000 0.915 291 Q CA -0.012 55.804 55.803 0.022 0.000 0.943 291 Q CB -0.153 28.598 28.738 0.021 0.000 1.064 291 Q HN 0.383 nan 8.270 nan 0.000 0.511 292 R N 0.532 121.047 120.500 0.025 0.000 2.152 292 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 292 R C 0.380 176.680 176.300 -0.000 0.000 1.117 292 R CA 0.618 56.727 56.100 0.015 0.000 0.981 292 R CB -0.365 29.951 30.300 0.028 0.000 0.870 292 R HN 0.010 nan 8.270 nan 0.000 0.451 293 N N -0.009 118.694 118.700 0.004 0.000 4.393 293 N HA -0.183 4.557 4.740 -0.001 0.000 0.333 293 N C -0.690 174.810 175.510 -0.017 0.000 1.900 293 N CA 1.090 54.138 53.050 -0.004 0.000 3.025 293 N CB -0.273 38.213 38.487 -0.002 0.000 0.337 293 N HN 0.368 nan 8.380 nan 0.000 0.842 294 D N -0.044 120.348 120.400 -0.014 0.000 2.323 294 D HA 0.081 4.721 4.640 -0.001 0.000 0.209 294 D C 1.687 177.968 176.300 -0.032 0.000 0.973 294 D CA 1.506 55.493 54.000 -0.022 0.000 0.874 294 D CB 0.181 40.974 40.800 -0.012 0.000 0.930 294 D HN 0.513 nan 8.370 nan 0.000 0.521 295 S N -1.171 114.514 115.700 -0.025 0.000 2.486 295 S HA 0.064 4.534 4.470 -0.001 0.000 0.220 295 S C 0.768 175.336 174.600 -0.053 0.000 1.011 295 S CA -0.301 57.885 58.200 -0.023 0.000 0.921 295 S CB 0.131 63.333 63.200 0.002 0.000 0.785 295 S HN -0.073 nan 8.310 nan 0.000 0.517 296 V N 5.532 125.406 119.914 -0.067 0.000 2.408 296 V HA 0.366 4.486 4.120 -0.001 0.000 0.267 296 V C -2.097 173.870 176.094 -0.212 0.000 1.047 296 V CA -2.121 60.103 62.300 -0.126 0.000 0.937 296 V CB 0.615 32.398 31.823 -0.067 0.000 0.999 296 V HN 0.339 nan 8.190 nan 0.000 0.472 297 P HA 0.134 nan 4.420 nan 0.000 0.269 297 P C 0.058 177.194 177.300 -0.273 0.000 1.209 297 P CA 0.052 62.933 63.100 -0.365 0.000 0.776 297 P CB 0.660 32.011 31.700 -0.581 0.000 0.876 298 T N -0.377 114.065 114.554 -0.187 0.000 2.847 298 T HA 0.150 4.500 4.350 -0.001 0.000 0.279 298 T C 1.290 175.904 174.700 -0.143 0.000 0.984 298 T CA -0.777 61.238 62.100 -0.142 0.000 0.988 298 T CB 0.437 69.242 68.868 -0.105 0.000 1.040 298 T HN 0.161 nan 8.240 nan 0.000 0.528 299 L N 1.226 122.377 121.223 -0.120 0.000 2.079 299 L HA 0.055 4.395 4.340 -0.001 0.000 0.210 299 L C 2.711 179.518 176.870 -0.106 0.000 1.081 299 L CA 2.336 57.111 54.840 -0.108 0.000 0.752 299 L CB -1.418 40.578 42.059 -0.106 0.000 0.896 299 L HN 0.941 nan 8.230 nan 0.000 0.433 300 A N -1.589 121.169 122.820 -0.104 0.000 1.969 300 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 300 A C 2.180 179.709 177.584 -0.092 0.000 1.169 300 A CA 1.505 53.487 52.037 -0.092 0.000 0.635 300 A CB -0.418 18.534 19.000 -0.080 0.000 0.810 300 A HN 0.625 nan 8.150 nan 0.000 0.445 301 Q N -0.891 118.846 119.800 -0.105 0.000 2.046 301 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 301 Q C 2.221 178.150 176.000 -0.119 0.000 0.975 301 Q CA 1.622 57.358 55.803 -0.111 0.000 0.836 301 Q CB -0.266 28.391 28.738 -0.134 0.000 0.896 301 Q HN 0.697 nan 8.270 nan 0.000 0.428 302 M N -0.154 119.366 119.600 -0.133 0.000 2.117 302 M HA -0.160 4.320 4.480 -0.001 0.000 0.262 302 M C 2.184 178.429 176.300 -0.091 0.000 1.065 302 M CA 1.415 56.651 55.300 -0.107 0.000 1.114 302 M CB -0.442 32.105 32.600 -0.089 0.000 1.361 302 M HN 0.188 nan 8.290 nan 0.000 0.408 303 T N -0.114 114.383 114.554 -0.096 0.000 2.746 303 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 303 T C 1.279 175.902 174.700 -0.128 0.000 1.039 303 T CA 1.833 63.871 62.100 -0.104 0.000 1.142 303 T CB -0.412 68.400 68.868 -0.094 0.000 0.866 303 T HN 0.388 nan 8.240 nan 0.000 0.444 304 D N 0.457 120.791 120.400 -0.111 0.000 2.084 304 D HA -0.079 4.561 4.640 -0.001 0.000 0.194 304 D C 2.333 178.554 176.300 -0.132 0.000 0.990 304 D CA 0.856 54.789 54.000 -0.112 0.000 0.826 304 D CB 0.035 40.789 40.800 -0.077 0.000 0.971 304 D HN -0.046 nan 8.370 nan 0.000 0.453 305 K N 0.439 120.773 120.400 -0.111 0.000 2.032 305 K HA -0.083 4.237 4.320 -0.001 0.000 0.209 305 K C 1.969 178.481 176.600 -0.145 0.000 1.048 305 K CA 1.255 57.480 56.287 -0.104 0.000 0.927 305 K CB -0.790 31.668 32.500 -0.071 0.000 0.712 305 K HN 0.161 nan 8.250 nan 0.000 0.441 306 A N 1.156 123.882 122.820 -0.156 0.000 1.883 306 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 306 A C 2.387 179.749 177.584 -0.369 0.000 1.186 306 A CA 1.762 53.673 52.037 -0.210 0.000 0.624 306 A CB -0.635 18.261 19.000 -0.173 0.000 0.822 306 A HN 0.319 nan 8.150 nan 0.000 0.444 307 I N -0.709 119.620 120.570 -0.401 0.000 2.226 307 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 307 I C 2.601 178.397 176.117 -0.534 0.000 1.100 307 I CA 1.752 62.676 61.300 -0.627 0.000 1.374 307 I CB -0.382 37.262 38.000 -0.593 0.000 1.057 307 I HN 0.574 nan 8.210 nan 0.000 0.413 308 E N 1.571 121.585 120.200 -0.311 0.000 2.023 308 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 308 E C 2.372 178.857 176.600 -0.191 0.000 1.003 308 E CA 1.588 57.875 56.400 -0.190 0.000 0.809 308 E CB -0.108 29.521 29.700 -0.117 0.000 0.755 308 E HN 0.446 nan 8.360 nan 0.000 0.449 309 L N 0.451 121.554 121.223 -0.200 0.000 2.046 309 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 309 L C 2.682 179.421 176.870 -0.217 0.000 1.077 309 L CA 0.874 55.614 54.840 -0.168 0.000 0.747 309 L CB -0.341 41.636 42.059 -0.136 0.000 0.896 309 L HN 0.247 nan 8.230 nan 0.000 0.432 310 L N -0.542 120.449 121.223 -0.387 0.000 2.240 310 L HA -0.097 4.242 4.340 -0.001 0.000 0.211 310 L C 2.672 179.296 176.870 -0.410 0.000 1.106 310 L CA 0.998 55.546 54.840 -0.487 0.000 0.793 310 L CB -0.462 41.038 42.059 -0.932 0.000 0.927 310 L HN 0.328 nan 8.230 nan 0.000 0.446 311 S N -0.739 114.722 115.700 -0.398 0.000 2.507 311 S HA -0.111 4.359 4.470 -0.001 0.000 0.235 311 S C 1.696 176.342 174.600 0.076 0.000 0.988 311 S CA 0.491 58.682 58.200 -0.015 0.000 0.944 311 S CB -0.266 62.970 63.200 0.060 0.000 0.762 311 S HN 0.398 nan 8.310 nan 0.000 0.526 312 K N 1.491 121.891 120.400 -0.000 0.000 2.366 312 K HA 0.106 4.426 4.320 -0.001 0.000 0.198 312 K C 0.631 177.258 176.600 0.046 0.000 1.044 312 K CA 0.159 56.461 56.287 0.024 0.000 0.973 312 K CB -0.132 32.364 32.500 -0.007 0.000 0.767 312 K HN 0.316 nan 8.250 nan 0.000 0.475 313 N N 1.917 120.655 118.700 0.062 0.000 2.420 313 N HA -0.050 4.689 4.740 -0.001 0.000 0.262 313 N C 0.396 175.973 175.510 0.111 0.000 1.144 313 N CA 0.323 53.421 53.050 0.081 0.000 0.952 313 N CB 1.028 39.574 38.487 0.099 0.000 1.081 313 N HN 0.011 nan 8.380 nan 0.000 0.480 314 E N 3.393 123.641 120.200 0.081 0.000 2.204 314 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 314 E C 0.970 177.617 176.600 0.079 0.000 0.989 314 E CA 1.013 57.460 56.400 0.079 0.000 0.824 314 E CB 0.230 29.963 29.700 0.055 0.000 0.756 314 E HN 0.633 nan 8.360 nan 0.000 0.477 315 K N -0.321 120.125 120.400 0.076 0.000 2.217 315 K HA 0.033 4.352 4.320 -0.001 0.000 0.202 315 K C 0.978 177.625 176.600 0.078 0.000 1.051 315 K CA 0.784 57.109 56.287 0.065 0.000 0.952 315 K CB 0.240 32.774 32.500 0.056 0.000 0.736 315 K HN 0.174 nan 8.250 nan 0.000 0.453 316 G N 0.153 109.029 108.800 0.127 0.000 2.331 316 G HA2 0.090 4.050 3.960 -0.001 0.000 0.402 316 G HA3 0.090 4.050 3.960 -0.001 0.000 0.402 316 G C -1.387 173.662 174.900 0.248 0.000 1.275 316 G CA -0.630 44.555 45.100 0.142 0.000 1.003 316 G HN 0.176 nan 8.290 nan 0.000 0.500 317 F N -2.239 117.758 119.950 0.079 0.000 2.711 317 F HA 0.880 5.406 4.527 -0.001 0.000 0.313 317 F C -1.420 174.457 175.800 0.127 0.000 1.141 317 F CA -1.933 56.117 58.000 0.083 0.000 0.941 317 F CB 1.720 40.737 39.000 0.028 0.000 1.349 317 F HN 0.975 nan 8.300 nan 0.000 0.464 318 F N 3.499 123.601 119.950 0.254 0.000 2.518 318 F HA 0.799 5.326 4.527 -0.001 0.000 0.323 318 F C -2.174 173.786 175.800 0.267 0.000 1.129 318 F CA -1.189 56.891 58.000 0.134 0.000 0.920 318 F CB 1.807 40.850 39.000 0.072 0.000 1.160 318 F HN 0.727 nan 8.300 nan 0.000 0.440 319 L N 6.096 126.957 121.223 -0.603 0.000 2.410 319 L HA 0.525 4.864 4.340 -0.001 0.000 0.270 319 L C -1.558 174.932 176.870 -0.634 0.000 0.983 319 L CA -0.267 54.340 54.840 -0.390 0.000 0.822 319 L CB 2.006 44.063 42.059 -0.004 0.000 1.285 319 L HN 0.772 nan 8.230 nan 0.000 0.409 320 Q N 3.798 123.366 119.800 -0.387 0.000 2.333 320 Q HA 0.744 5.084 4.340 -0.001 0.000 0.267 320 Q C -1.968 173.987 176.000 -0.074 0.000 1.012 320 Q CA -0.749 54.932 55.803 -0.202 0.000 0.824 320 Q CB 2.099 30.874 28.738 0.061 0.000 1.290 320 Q HN 0.637 nan 8.270 nan 0.000 0.449 321 V N 3.636 123.504 119.914 -0.076 0.000 2.540 321 V HA 0.431 4.551 4.120 -0.001 0.000 0.302 321 V C -0.741 175.331 176.094 -0.037 0.000 1.035 321 V CA -0.683 61.585 62.300 -0.053 0.000 0.873 321 V CB 1.722 33.497 31.823 -0.080 0.000 0.992 321 V HN 0.824 nan 8.190 nan 0.000 0.428 322 E N 2.876 123.074 120.200 -0.003 0.000 2.191 322 E HA 0.556 4.906 4.350 -0.001 0.000 0.263 322 E C -0.060 176.531 176.600 -0.015 0.000 0.881 322 E CA -0.626 55.780 56.400 0.009 0.000 0.757 322 E CB 1.889 31.643 29.700 0.090 0.000 1.147 322 E HN 0.857 nan 8.360 nan 0.000 0.414 323 G N 3.077 111.846 108.800 -0.052 0.000 2.663 323 G HA2 0.376 4.335 3.960 -0.001 0.000 0.320 323 G HA3 0.376 4.335 3.960 -0.001 0.000 0.320 323 G C 0.582 175.453 174.900 -0.048 0.000 0.937 323 G CA 0.245 45.300 45.100 -0.075 0.000 1.332 323 G HN 0.564 nan 8.290 nan 0.000 0.461 324 A N 2.234 125.040 122.820 -0.023 0.000 1.898 324 A HA 0.064 4.384 4.320 -0.001 0.000 0.214 324 A C 2.450 180.011 177.584 -0.038 0.000 1.183 324 A CA 1.541 53.571 52.037 -0.013 0.000 0.622 324 A CB -0.154 18.834 19.000 -0.021 0.000 0.824 324 A HN 0.505 nan 8.150 nan 0.000 0.444 325 S N 0.183 115.851 115.700 -0.054 0.000 2.595 325 S HA -0.015 4.454 4.470 -0.001 0.000 0.235 325 S C 1.533 176.099 174.600 -0.057 0.000 0.974 325 S CA 0.713 58.883 58.200 -0.050 0.000 0.942 325 S CB -0.561 62.607 63.200 -0.054 0.000 0.766 325 S HN 0.536 nan 8.310 nan 0.000 0.536 326 I N 1.841 122.367 120.570 -0.072 0.000 2.099 326 I HA -0.240 3.930 4.170 -0.001 0.000 0.239 326 I C 2.632 178.694 176.117 -0.092 0.000 1.066 326 I CA 1.621 62.866 61.300 -0.091 0.000 1.324 326 I CB -0.428 37.513 38.000 -0.098 0.000 1.037 326 I HN 0.355 nan 8.210 nan 0.000 0.401 327 D N 1.452 121.834 120.400 -0.030 0.000 2.104 327 D HA -0.224 4.415 4.640 -0.001 0.000 0.194 327 D C 2.037 178.383 176.300 0.077 0.000 0.994 327 D CA 1.577 55.599 54.000 0.038 0.000 0.830 327 D CB 0.094 41.034 40.800 0.233 0.000 0.959 327 D HN 0.342 nan 8.370 nan 0.000 0.452 328 K N -0.303 120.181 120.400 0.141 0.000 2.097 328 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 328 K C 2.362 179.012 176.600 0.083 0.000 1.050 328 K CA 0.788 57.188 56.287 0.189 0.000 0.938 328 K CB 0.034 32.583 32.500 0.080 0.000 0.718 328 K HN 0.155 nan 8.250 nan 0.000 0.442 329 Q N 0.711 120.502 119.800 -0.016 0.000 2.245 329 Q HA -0.100 4.239 4.340 -0.001 0.000 0.201 329 Q C 1.570 177.500 176.000 -0.117 0.000 0.955 329 Q CA 0.998 56.769 55.803 -0.054 0.000 0.870 329 Q CB -0.014 28.689 28.738 -0.057 0.000 0.945 329 Q HN 0.337 nan 8.270 nan 0.000 0.461 330 D N -0.042 120.239 120.400 -0.197 0.000 2.123 330 D HA -0.150 4.489 4.640 -0.001 0.000 0.200 330 D C 1.650 177.785 176.300 -0.274 0.000 0.976 330 D CA 0.807 54.620 54.000 -0.311 0.000 0.831 330 D CB 0.279 40.573 40.800 -0.844 0.000 0.974 330 D HN 0.296 nan 8.370 nan 0.000 0.469 331 H N 0.233 119.243 119.070 -0.100 0.000 2.353 331 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 331 H C 1.791 177.094 175.328 -0.043 0.000 1.090 331 H CA 1.373 57.473 56.048 0.088 0.000 1.327 331 H CB -0.183 29.673 29.762 0.157 0.000 1.383 331 H HN 0.140 nan 8.280 nan 0.000 0.508 332 A N 0.425 123.260 122.820 0.026 0.000 2.239 332 A HA 0.312 4.632 4.320 -0.001 0.000 0.209 332 A C 1.577 179.022 177.584 -0.231 0.000 1.171 332 A CA 0.957 52.954 52.037 -0.066 0.000 0.768 332 A CB -0.387 18.588 19.000 -0.041 0.000 0.790 332 A HN 0.481 nan 8.150 nan 0.000 0.478 333 A N -0.504 122.018 122.820 -0.497 0.000 2.869 333 A HA -0.180 4.140 4.320 -0.001 0.000 0.280 333 A C 0.216 177.418 177.584 -0.638 0.000 1.458 333 A CA 0.827 52.200 52.037 -1.106 0.000 0.776 333 A CB -2.424 16.160 19.000 -0.693 0.000 1.028 333 A HN 0.620 nan 8.150 nan 0.000 0.547 334 N N -0.443 118.049 118.700 -0.346 0.000 2.707 334 N HA 0.401 5.141 4.740 -0.001 0.000 0.235 334 N C -1.775 173.730 175.510 -0.008 0.000 1.028 334 N CA -1.676 51.303 53.050 -0.119 0.000 0.906 334 N CB 1.159 39.603 38.487 -0.072 0.000 1.131 334 N HN 0.076 nan 8.380 nan 0.000 0.509 335 P HA -0.117 nan 4.420 nan 0.000 0.215 335 P C 1.303 178.624 177.300 0.036 0.000 1.163 335 P CA 1.197 64.374 63.100 0.129 0.000 0.894 335 P CB 0.369 32.151 31.700 0.137 0.000 0.791 336 c N -1.220 117.396 118.600 0.026 0.000 2.413 336 c HA -0.056 4.514 4.570 -0.001 0.000 0.277 336 c C 2.933 177.093 174.090 0.117 0.000 1.265 336 c CA 1.554 57.930 56.329 0.078 0.000 1.752 336 c CB -2.035 40.526 42.510 0.084 0.000 1.998 336 c HN 0.334 nan 8.230 nan 0.000 0.489 337 G N -0.848 107.980 108.800 0.047 0.000 2.404 337 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.215 337 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.215 337 G C 1.552 176.410 174.900 -0.070 0.000 1.174 337 G CA 0.839 45.937 45.100 -0.002 0.000 0.780 337 G HN 0.659 nan 8.290 nan 0.000 0.537 338 Q N -0.018 119.752 119.800 -0.051 0.000 2.030 338 Q HA -0.094 4.246 4.340 -0.001 0.000 0.204 338 Q C 2.584 178.517 176.000 -0.112 0.000 0.986 338 Q CA 1.438 57.200 55.803 -0.069 0.000 0.843 338 Q CB -0.248 28.484 28.738 -0.009 0.000 0.904 338 Q HN 0.535 nan 8.270 nan 0.000 0.420 339 I N 0.393 120.909 120.570 -0.091 0.000 2.286 339 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 339 I C 2.373 178.251 176.117 -0.399 0.000 1.115 339 I CA 1.039 62.264 61.300 -0.126 0.000 1.392 339 I CB -0.643 37.336 38.000 -0.035 0.000 1.065 339 I HN 0.389 nan 8.210 nan 0.000 0.418 340 G N 0.486 108.925 108.800 -0.602 0.000 2.422 340 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.218 340 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.218 340 G C 1.516 175.975 174.900 -0.735 0.000 1.146 340 G CA 0.474 44.812 45.100 -1.269 0.000 0.769 340 G HN 0.285 nan 8.290 nan 0.000 0.547 341 E N 0.470 120.419 120.200 -0.419 0.000 2.274 341 E HA -0.042 4.308 4.350 -0.001 0.000 0.194 341 E C 2.621 179.047 176.600 -0.290 0.000 0.996 341 E CA 0.937 57.160 56.400 -0.296 0.000 0.840 341 E CB -0.434 29.151 29.700 -0.192 0.000 0.772 341 E HN 0.363 nan 8.360 nan 0.000 0.491 342 T N 0.623 114.996 114.554 -0.302 0.000 2.896 342 T HA -0.029 4.320 4.350 -0.001 0.000 0.263 342 T C 2.145 176.596 174.700 -0.416 0.000 1.050 342 T CA 0.600 62.516 62.100 -0.306 0.000 1.140 342 T CB -0.038 68.703 68.868 -0.212 0.000 0.877 342 T HN -0.034 nan 8.240 nan 0.000 0.457 343 V N 1.972 121.651 119.914 -0.392 0.000 2.358 343 V HA -0.159 3.960 4.120 -0.001 0.000 0.246 343 V C 2.458 178.367 176.094 -0.308 0.000 1.047 343 V CA 1.880 63.985 62.300 -0.326 0.000 1.035 343 V CB -0.538 31.085 31.823 -0.333 0.000 0.658 343 V HN 0.442 nan 8.190 nan 0.000 0.452 344 D N -0.096 120.105 120.400 -0.331 0.000 2.123 344 D HA -0.196 4.444 4.640 -0.001 0.000 0.196 344 D C 1.948 178.114 176.300 -0.223 0.000 0.992 344 D CA 1.382 55.233 54.000 -0.249 0.000 0.833 344 D CB -0.176 40.474 40.800 -0.251 0.000 0.954 344 D HN 0.298 nan 8.370 nan 0.000 0.455 345 L N 0.454 121.525 121.223 -0.254 0.000 2.083 345 L HA -0.088 4.252 4.340 -0.001 0.000 0.209 345 L C 1.700 178.414 176.870 -0.260 0.000 1.083 345 L CA 1.955 56.654 54.840 -0.235 0.000 0.752 345 L CB -0.828 41.087 42.059 -0.239 0.000 0.899 345 L HN 0.021 nan 8.230 nan 0.000 0.433 346 D N -0.716 119.474 120.400 -0.351 0.000 2.123 346 D HA -0.234 4.406 4.640 -0.001 0.000 0.196 346 D C 1.959 178.131 176.300 -0.213 0.000 0.992 346 D CA 1.596 55.378 54.000 -0.363 0.000 0.833 346 D CB 0.014 40.496 40.800 -0.531 0.000 0.954 346 D HN 0.549 nan 8.370 nan 0.000 0.455 347 E N -0.166 119.932 120.200 -0.170 0.000 2.077 347 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 347 E C 2.175 178.711 176.600 -0.106 0.000 0.989 347 E CA 0.902 57.236 56.400 -0.110 0.000 0.800 347 E CB -0.180 29.466 29.700 -0.090 0.000 0.746 347 E HN 0.388 nan 8.360 nan 0.000 0.452 348 A N 1.053 123.798 122.820 -0.124 0.000 1.902 348 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 348 A C 2.506 180.030 177.584 -0.100 0.000 1.181 348 A CA 1.134 53.106 52.037 -0.108 0.000 0.623 348 A CB -0.611 18.320 19.000 -0.115 0.000 0.818 348 A HN 0.114 nan 8.150 nan 0.000 0.443 349 V N -0.016 119.824 119.914 -0.124 0.000 2.407 349 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 349 V C 2.591 178.633 176.094 -0.087 0.000 1.055 349 V CA 2.173 64.406 62.300 -0.112 0.000 1.049 349 V CB -0.970 30.764 31.823 -0.149 0.000 0.662 349 V HN 0.627 nan 8.190 nan 0.000 0.455 350 Q N -0.452 119.294 119.800 -0.089 0.000 2.050 350 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 350 Q C 2.610 178.590 176.000 -0.033 0.000 0.980 350 Q CA 1.316 57.080 55.803 -0.064 0.000 0.840 350 Q CB -0.213 28.491 28.738 -0.057 0.000 0.898 350 Q HN 0.516 nan 8.270 nan 0.000 0.424 351 R N 0.368 120.849 120.500 -0.030 0.000 2.083 351 R HA -0.110 4.230 4.340 -0.001 0.000 0.237 351 R C 2.178 178.500 176.300 0.036 0.000 1.137 351 R CA 1.420 57.518 56.100 -0.004 0.000 0.951 351 R CB -1.002 29.282 30.300 -0.027 0.000 0.851 351 R HN 0.275 nan 8.270 nan 0.000 0.434 352 A N 1.136 123.967 122.820 0.017 0.000 1.933 352 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 352 A C 2.402 180.056 177.584 0.117 0.000 1.175 352 A CA 1.140 53.219 52.037 0.071 0.000 0.628 352 A CB -0.515 18.498 19.000 0.022 0.000 0.814 352 A HN 0.200 nan 8.150 nan 0.000 0.444 353 L N -1.066 120.173 121.223 0.027 0.000 2.156 353 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 353 L C 2.525 179.382 176.870 -0.022 0.000 1.095 353 L CA 1.187 56.004 54.840 -0.038 0.000 0.770 353 L CB -0.393 41.584 42.059 -0.138 0.000 0.914 353 L HN 0.460 nan 8.230 nan 0.000 0.439 354 E N -0.330 119.884 120.200 0.024 0.000 2.051 354 E HA -0.270 4.080 4.350 -0.001 0.000 0.192 354 E C 1.928 178.579 176.600 0.085 0.000 0.991 354 E CA 1.610 58.032 56.400 0.036 0.000 0.799 354 E CB -0.165 29.562 29.700 0.044 0.000 0.748 354 E HN 0.387 nan 8.360 nan 0.000 0.449 355 F N 1.334 121.293 119.950 0.015 0.000 2.084 355 F HA -0.120 4.407 4.527 -0.001 0.000 0.296 355 F C 2.185 178.027 175.800 0.070 0.000 1.111 355 F CA 1.465 59.493 58.000 0.047 0.000 1.224 355 F CB -0.376 38.665 39.000 0.069 0.000 0.991 355 F HN -0.046 nan 8.300 nan 0.000 0.471 356 A N 0.393 123.290 122.820 0.129 0.000 2.024 356 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 356 A C 2.334 179.956 177.584 0.063 0.000 1.164 356 A CA 1.675 53.754 52.037 0.071 0.000 0.643 356 A CB -0.796 18.375 19.000 0.284 0.000 0.806 356 A HN 0.426 nan 8.150 nan 0.000 0.451 357 K N 0.092 120.510 120.400 0.030 0.000 2.103 357 K HA -0.095 4.225 4.320 -0.001 0.000 0.204 357 K C 1.833 178.422 176.600 -0.019 0.000 1.052 357 K CA 1.475 57.790 56.287 0.048 0.000 0.945 357 K CB -0.134 32.338 32.500 -0.046 0.000 0.722 357 K HN 0.560 nan 8.250 nan 0.000 0.443 358 K N 0.557 120.896 120.400 -0.102 0.000 1.991 358 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 358 K C 2.084 178.575 176.600 -0.182 0.000 1.045 358 K CA 0.893 57.107 56.287 -0.121 0.000 0.937 358 K CB -0.192 32.232 32.500 -0.127 0.000 0.720 358 K HN 0.059 nan 8.250 nan 0.000 0.438 359 E N 0.471 120.445 120.200 -0.377 0.000 2.097 359 E HA -0.209 4.141 4.350 -0.001 0.000 0.196 359 E C 1.371 177.853 176.600 -0.198 0.000 1.000 359 E CA 1.665 57.825 56.400 -0.400 0.000 0.804 359 E CB -0.155 29.026 29.700 -0.866 0.000 0.740 359 E HN 0.517 nan 8.360 nan 0.000 0.454 360 G N 0.625 109.340 108.800 -0.142 0.000 2.184 360 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.264 360 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.264 360 G C 0.567 175.421 174.900 -0.077 0.000 0.975 360 G CA 0.577 45.632 45.100 -0.075 0.000 0.642 360 G HN 0.365 nan 8.290 nan 0.000 0.536 361 N N 0.467 119.119 118.700 -0.080 0.000 2.451 361 N HA 0.170 4.910 4.740 -0.001 0.000 0.271 361 N C -0.573 174.904 175.510 -0.056 0.000 1.410 361 N CA 0.236 53.251 53.050 -0.059 0.000 0.884 361 N CB 1.189 39.652 38.487 -0.040 0.000 1.332 361 N HN 0.278 nan 8.380 nan 0.000 0.498 362 T N 1.392 115.917 114.554 -0.048 0.000 2.807 362 T HA 0.339 4.688 4.350 -0.001 0.000 0.279 362 T C -0.435 174.258 174.700 -0.012 0.000 0.993 362 T CA -0.461 61.628 62.100 -0.018 0.000 0.970 362 T CB 2.129 71.049 68.868 0.087 0.000 0.950 362 T HN 0.004 nan 8.240 nan 0.000 0.441 363 L N 5.240 126.447 121.223 -0.025 0.000 2.257 363 L HA 0.628 4.968 4.340 -0.001 0.000 0.290 363 L C -0.874 176.007 176.870 0.018 0.000 1.044 363 L CA -0.323 54.509 54.840 -0.012 0.000 0.810 363 L CB 0.525 42.578 42.059 -0.010 0.000 1.193 363 L HN 0.428 nan 8.230 nan 0.000 0.425 364 V N 6.847 126.805 119.914 0.073 0.000 2.483 364 V HA 0.535 4.655 4.120 -0.001 0.000 0.295 364 V C 0.065 176.176 176.094 0.029 0.000 1.035 364 V CA -0.413 61.926 62.300 0.066 0.000 0.896 364 V CB 1.603 33.505 31.823 0.131 0.000 0.986 364 V HN 0.644 nan 8.190 nan 0.000 0.447 365 I N 4.314 124.867 120.570 -0.029 0.000 2.533 365 I HA 0.543 4.713 4.170 -0.001 0.000 0.290 365 I C -0.945 175.103 176.117 -0.115 0.000 1.056 365 I CA -0.721 60.540 61.300 -0.066 0.000 1.057 365 I CB 2.352 40.305 38.000 -0.079 0.000 1.240 365 I HN 0.269 nan 8.210 nan 0.000 0.423 366 V N 4.784 124.621 119.914 -0.128 0.000 2.444 366 V HA 0.723 4.843 4.120 -0.001 0.000 0.294 366 V C -0.157 175.817 176.094 -0.200 0.000 1.022 366 V CA -0.207 61.997 62.300 -0.159 0.000 0.850 366 V CB 1.750 33.492 31.823 -0.134 0.000 0.992 366 V HN 0.888 nan 8.190 nan 0.000 0.426 367 T N 2.877 117.287 114.554 -0.240 0.000 2.637 367 T HA 0.852 5.202 4.350 -0.001 0.000 0.303 367 T C -1.478 173.084 174.700 -0.230 0.000 1.288 367 T CA 0.346 62.283 62.100 -0.272 0.000 1.040 367 T CB 1.895 70.513 68.868 -0.416 0.000 1.644 367 T HN 1.088 nan 8.240 nan 0.000 0.480 368 A N 0.464 123.177 122.820 -0.178 0.000 2.469 368 A HA 0.666 4.985 4.320 -0.001 0.000 0.299 368 A C 0.493 178.044 177.584 -0.055 0.000 1.098 368 A CA 0.017 51.964 52.037 -0.150 0.000 0.737 368 A CB 1.300 20.210 19.000 -0.150 0.000 1.312 368 A HN 0.868 nan 8.150 nan 0.000 0.414 369 D N -0.182 120.143 120.400 -0.126 0.000 2.194 369 D HA 0.070 4.710 4.640 -0.001 0.000 0.204 369 D C 0.453 176.604 176.300 -0.247 0.000 0.964 369 D CA 2.022 56.042 54.000 0.034 0.000 0.846 369 D CB -0.300 40.608 40.800 0.181 0.000 0.962 369 D HN 0.824 nan 8.370 nan 0.000 0.490 370 H N -2.789 116.094 119.070 -0.311 0.000 2.987 370 H HA 0.694 5.250 4.556 -0.001 0.000 0.316 370 H C -1.093 174.043 175.328 -0.320 0.000 1.380 370 H CA -0.859 54.753 56.048 -0.726 0.000 1.160 370 H CB 0.653 30.116 29.762 -0.499 0.000 1.865 370 H HN 0.079 nan 8.280 nan 0.000 0.521 371 A N 0.659 123.499 122.820 0.033 0.000 2.267 371 A HA 0.505 4.824 4.320 -0.001 0.000 0.271 371 A C -0.319 177.391 177.584 0.210 0.000 1.131 371 A CA 0.089 52.216 52.037 0.151 0.000 0.818 371 A CB 0.209 19.338 19.000 0.215 0.000 1.118 371 A HN 0.810 nan 8.150 nan 0.000 0.501 372 H N -2.944 116.199 119.070 0.121 0.000 3.199 372 H HA 0.600 5.156 4.556 -0.001 0.000 0.292 372 H C 1.024 176.416 175.328 0.107 0.000 1.600 372 H CA 0.181 56.298 56.048 0.115 0.000 1.235 372 H CB 1.548 31.340 29.762 0.051 0.000 1.839 372 H HN 0.599 nan 8.280 nan 0.000 0.623 373 A N 0.265 123.386 122.820 0.501 0.000 1.898 373 A HA -0.000 4.319 4.320 -0.001 0.000 0.214 373 A C 0.823 178.461 177.584 0.090 0.000 1.183 373 A CA 0.963 53.180 52.037 0.300 0.000 0.622 373 A CB -0.735 18.509 19.000 0.408 0.000 0.824 373 A HN 0.563 nan 8.150 nan 0.000 0.444 374 S N 0.412 116.091 115.700 -0.034 0.000 2.563 374 S HA 0.254 4.724 4.470 -0.001 0.000 0.294 374 S C -0.291 174.195 174.600 -0.189 0.000 1.279 374 S CA -0.059 57.921 58.200 -0.367 0.000 1.069 374 S CB 0.221 63.170 63.200 -0.418 0.000 0.828 374 S HN 0.516 nan 8.310 nan 0.000 0.497 375 Q N 1.899 121.562 119.800 -0.228 0.000 2.372 375 Q HA 0.523 4.862 4.340 -0.001 0.000 0.273 375 Q C -0.930 175.006 176.000 -0.108 0.000 1.078 375 Q CA -0.634 55.106 55.803 -0.105 0.000 0.806 375 Q CB 2.266 30.970 28.738 -0.057 0.000 1.332 375 Q HN 0.747 nan 8.270 nan 0.000 0.435 376 I N 2.934 123.472 120.570 -0.053 0.000 2.325 376 I HA 0.295 4.465 4.170 -0.001 0.000 0.291 376 I C 0.020 176.125 176.117 -0.019 0.000 1.019 376 I CA -0.593 60.689 61.300 -0.031 0.000 1.302 376 I CB 0.765 38.762 38.000 -0.006 0.000 1.401 376 I HN 0.335 nan 8.210 nan 0.000 0.485 377 V N 3.244 123.148 119.914 -0.017 0.000 3.126 377 V HA 0.844 4.964 4.120 -0.001 0.000 0.314 377 V C 0.240 176.331 176.094 -0.004 0.000 1.138 377 V CA -1.107 61.188 62.300 -0.009 0.000 1.034 377 V CB 1.532 33.349 31.823 -0.009 0.000 1.075 377 V HN 0.726 nan 8.190 nan 0.000 0.442 378 A N 1.317 124.134 122.820 -0.005 0.000 2.483 378 A HA 0.498 4.818 4.320 -0.001 0.000 0.238 378 A C -1.300 176.278 177.584 -0.010 0.000 1.070 378 A CA -0.413 51.621 52.037 -0.006 0.000 0.770 378 A CB -0.475 18.520 19.000 -0.008 0.000 1.008 378 A HN 0.856 nan 8.150 nan 0.000 0.497 379 P HA -0.154 nan 4.420 nan 0.000 0.217 379 P C 0.466 177.751 177.300 -0.025 0.000 1.148 379 P CA 1.658 64.751 63.100 -0.012 0.000 0.828 379 P CB 0.068 31.763 31.700 -0.009 0.000 0.783 380 D N -2.625 117.757 120.400 -0.030 0.000 2.358 380 D HA 0.007 4.647 4.640 -0.001 0.000 0.224 380 D C -0.130 176.134 176.300 -0.060 0.000 1.123 380 D CA 0.123 54.095 54.000 -0.046 0.000 0.833 380 D CB -1.056 39.722 40.800 -0.038 0.000 0.946 380 D HN 0.008 nan 8.370 nan 0.000 0.505 381 T N 1.073 115.598 114.554 -0.049 0.000 2.928 381 T HA 0.048 4.398 4.350 -0.001 0.000 0.305 381 T C 0.193 174.839 174.700 -0.090 0.000 1.035 381 T CA 0.065 62.137 62.100 -0.046 0.000 1.145 381 T CB 1.233 70.089 68.868 -0.020 0.000 0.963 381 T HN 0.046 nan 8.240 nan 0.000 0.545 382 K N 2.156 122.503 120.400 -0.089 0.000 2.478 382 K HA 0.573 4.893 4.320 -0.001 0.000 0.236 382 K C -0.572 176.040 176.600 0.020 0.000 1.021 382 K CA -0.429 55.764 56.287 -0.156 0.000 1.010 382 K CB 0.409 32.803 32.500 -0.176 0.000 1.331 382 K HN 0.714 nan 8.250 nan 0.000 0.470 383 A N 3.312 126.181 122.820 0.080 0.000 2.294 383 A HA 0.532 4.851 4.320 -0.001 0.000 0.330 383 A C -1.828 175.912 177.584 0.260 0.000 1.133 383 A CA -1.372 50.753 52.037 0.146 0.000 0.836 383 A CB 0.545 19.608 19.000 0.105 0.000 1.190 383 A HN 0.603 nan 8.150 nan 0.000 0.492 384 P HA 0.038 nan 4.420 nan 0.000 0.231 384 P C 0.899 178.376 177.300 0.296 0.000 1.168 384 P CA 1.287 64.564 63.100 0.295 0.000 0.779 384 P CB 0.330 32.130 31.700 0.166 0.000 0.844 385 G N 0.397 109.345 108.800 0.247 0.000 2.882 385 G HA2 0.525 4.484 3.960 -0.001 0.000 0.164 385 G HA3 0.525 4.484 3.960 -0.001 0.000 0.164 385 G C -0.607 174.455 174.900 0.270 0.000 1.429 385 G CA -0.604 44.635 45.100 0.231 0.000 1.059 385 G HN 0.044 nan 8.290 nan 0.000 0.581 386 L N 1.002 122.370 121.223 0.242 0.000 2.295 386 L HA 0.584 4.923 4.340 -0.001 0.000 0.285 386 L C 0.125 177.151 176.870 0.260 0.000 1.035 386 L CA -0.626 54.355 54.840 0.234 0.000 0.806 386 L CB 1.820 43.997 42.059 0.197 0.000 1.214 386 L HN 0.681 nan 8.230 nan 0.000 0.426 387 T N -0.058 114.611 114.554 0.191 0.000 2.864 387 T HA 0.629 4.979 4.350 -0.001 0.000 0.299 387 T C -0.986 173.793 174.700 0.132 0.000 1.166 387 T CA -0.879 61.314 62.100 0.155 0.000 1.007 387 T CB 2.558 71.477 68.868 0.086 0.000 1.219 387 T HN 0.634 nan 8.240 nan 0.000 0.506 388 Q N -0.027 119.843 119.800 0.115 0.000 2.386 388 Q HA 0.624 4.964 4.340 -0.001 0.000 0.274 388 Q C -2.024 174.022 176.000 0.076 0.000 1.011 388 Q CA -0.991 54.870 55.803 0.096 0.000 0.867 388 Q CB 2.134 30.944 28.738 0.120 0.000 1.409 388 Q HN 1.178 nan 8.270 nan 0.000 0.395 389 A N 3.386 126.243 122.820 0.062 0.000 2.305 389 A HA 0.761 5.080 4.320 -0.001 0.000 0.322 389 A C -1.352 176.281 177.584 0.081 0.000 1.187 389 A CA -0.438 51.634 52.037 0.058 0.000 0.825 389 A CB 0.592 19.614 19.000 0.037 0.000 1.164 389 A HN 0.577 nan 8.150 nan 0.000 0.498 390 L N 1.799 123.087 121.223 0.108 0.000 2.362 390 L HA 0.364 4.703 4.340 -0.001 0.000 0.271 390 L C -0.164 176.798 176.870 0.155 0.000 1.002 390 L CA -0.315 54.631 54.840 0.177 0.000 0.818 390 L CB 2.127 44.352 42.059 0.277 0.000 1.298 390 L HN 0.757 nan 8.230 nan 0.000 0.420 391 N N 0.565 119.348 118.700 0.138 0.000 2.406 391 N HA 0.364 5.103 4.740 -0.001 0.000 0.251 391 N C -0.286 175.145 175.510 -0.131 0.000 1.069 391 N CA -0.348 52.709 53.050 0.012 0.000 0.947 391 N CB 0.904 39.382 38.487 -0.014 0.000 1.111 391 N HN 0.715 nan 8.380 nan 0.000 0.497 392 T N -1.256 113.203 114.554 -0.159 0.000 2.862 392 T HA 0.177 4.527 4.350 -0.001 0.000 0.276 392 T C 1.182 175.688 174.700 -0.324 0.000 0.974 392 T CA -0.732 61.170 62.100 -0.330 0.000 0.966 392 T CB 1.488 70.278 68.868 -0.129 0.000 1.072 392 T HN 0.345 nan 8.240 nan 0.000 0.538 393 K N -0.137 120.058 120.400 -0.341 0.000 2.209 393 K HA -0.139 4.181 4.320 -0.001 0.000 0.204 393 K C 1.091 177.608 176.600 -0.138 0.000 1.048 393 K CA 1.354 57.507 56.287 -0.225 0.000 0.940 393 K CB -0.265 32.134 32.500 -0.168 0.000 0.729 393 K HN 0.561 nan 8.250 nan 0.000 0.451 394 D N -0.316 120.015 120.400 -0.116 0.000 2.348 394 D HA -0.051 4.589 4.640 -0.001 0.000 0.216 394 D C 0.970 177.228 176.300 -0.069 0.000 0.970 394 D CA 1.198 55.152 54.000 -0.076 0.000 0.889 394 D CB 0.200 40.965 40.800 -0.057 0.000 0.912 394 D HN 0.517 nan 8.370 nan 0.000 0.524 395 G N 0.327 109.075 108.800 -0.086 0.000 2.137 395 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.237 395 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.237 395 G C 0.303 175.173 174.900 -0.050 0.000 1.002 395 G CA 0.348 45.407 45.100 -0.068 0.000 0.702 395 G HN 0.658 nan 8.290 nan 0.000 0.515 396 A N -1.345 121.446 122.820 -0.048 0.000 2.435 396 A HA 0.929 5.249 4.320 -0.001 0.000 0.296 396 A C -0.089 177.484 177.584 -0.017 0.000 1.147 396 A CA -0.260 51.760 52.037 -0.028 0.000 0.775 396 A CB 1.909 20.895 19.000 -0.023 0.000 1.340 396 A HN 1.138 nan 8.150 nan 0.000 0.427 397 V N 1.236 121.148 119.914 -0.003 0.000 2.481 397 V HA 0.525 4.645 4.120 -0.001 0.000 0.286 397 V C 0.051 176.160 176.094 0.026 0.000 1.042 397 V CA -0.121 62.188 62.300 0.016 0.000 0.928 397 V CB 1.300 33.131 31.823 0.013 0.000 0.986 397 V HN 0.883 nan 8.190 nan 0.000 0.462 398 M N 5.123 124.753 119.600 0.051 0.000 2.395 398 M HA 0.656 5.136 4.480 -0.001 0.000 0.307 398 M C -1.780 174.552 176.300 0.054 0.000 1.091 398 M CA -0.473 54.859 55.300 0.054 0.000 0.919 398 M CB 1.960 34.611 32.600 0.085 0.000 1.662 398 M HN 0.418 nan 8.290 nan 0.000 0.440 399 V N 5.892 125.825 119.914 0.032 0.000 2.459 399 V HA 0.507 4.627 4.120 -0.001 0.000 0.295 399 V C -0.389 175.711 176.094 0.010 0.000 1.029 399 V CA -0.488 61.828 62.300 0.027 0.000 0.874 399 V CB 1.905 33.736 31.823 0.014 0.000 0.985 399 V HN 0.942 nan 8.190 nan 0.000 0.438 400 M N 3.730 123.336 119.600 0.011 0.000 2.364 400 M HA 0.521 5.001 4.480 -0.001 0.000 0.334 400 M C -0.212 176.029 176.300 -0.098 0.000 1.107 400 M CA -0.107 55.153 55.300 -0.066 0.000 0.988 400 M CB 2.079 34.641 32.600 -0.063 0.000 1.673 400 M HN 0.672 nan 8.290 nan 0.000 0.441 401 S N 2.536 118.108 115.700 -0.213 0.000 2.513 401 S HA 0.668 5.138 4.470 -0.001 0.000 0.299 401 S C -1.783 172.619 174.600 -0.330 0.000 1.087 401 S CA -0.518 57.599 58.200 -0.138 0.000 1.012 401 S CB 0.855 64.035 63.200 -0.034 0.000 1.044 401 S HN 0.554 nan 8.310 nan 0.000 0.485 402 Y N 2.066 122.408 120.300 0.070 0.000 2.363 402 Y HA 0.566 5.116 4.550 -0.000 0.000 0.325 402 Y C 0.997 176.951 175.900 0.090 0.000 0.984 402 Y CA -0.688 57.459 58.100 0.079 0.000 1.248 402 Y CB 2.070 40.574 38.460 0.073 0.000 1.116 402 Y HN 0.890 nan 8.280 nan 0.000 0.470 403 G N 1.443 110.354 108.800 0.185 0.000 4.110 403 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.292 403 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.292 403 G C 0.355 175.334 174.900 0.131 0.000 1.020 403 G CA -0.369 44.823 45.100 0.152 0.000 0.808 403 G HN 0.569 nan 8.290 nan 0.000 0.474 404 N N -0.244 118.544 118.700 0.148 0.000 2.270 404 N HA 0.170 4.909 4.740 -0.001 0.000 0.198 404 N C 0.020 175.597 175.510 0.111 0.000 1.117 404 N CA -0.158 52.966 53.050 0.123 0.000 0.845 404 N CB 0.761 39.325 38.487 0.129 0.000 0.980 404 N HN 0.031 nan 8.380 nan 0.000 0.486 405 S N -0.770 114.999 115.700 0.115 0.000 2.548 405 S HA 0.246 4.716 4.470 -0.001 0.000 0.278 405 S C -0.462 174.183 174.600 0.074 0.000 1.150 405 S CA -0.605 57.649 58.200 0.089 0.000 0.907 405 S CB 1.090 64.347 63.200 0.095 0.000 1.108 405 S HN 0.175 nan 8.310 nan 0.000 0.459 406 E N 1.263 121.492 120.200 0.049 0.000 2.474 406 E HA 0.084 4.434 4.350 -0.001 0.000 0.194 406 E C 0.020 176.633 176.600 0.023 0.000 1.041 406 E CA 0.203 56.620 56.400 0.030 0.000 0.874 406 E CB 0.324 30.032 29.700 0.014 0.000 0.914 406 E HN 0.502 nan 8.360 nan 0.000 0.498 407 E N 1.085 121.302 120.200 0.029 0.000 2.869 407 E HA -0.054 4.296 4.350 -0.001 0.000 0.258 407 E C 0.980 177.595 176.600 0.025 0.000 1.354 407 E CA 0.197 56.608 56.400 0.020 0.000 1.065 407 E CB 0.392 30.101 29.700 0.016 0.000 1.215 407 E HN 0.043 nan 8.360 nan 0.000 0.659 408 D N -0.928 119.481 120.400 0.015 0.000 2.224 408 D HA -0.053 4.587 4.640 -0.001 0.000 0.205 408 D C -0.086 176.233 176.300 0.032 0.000 0.965 408 D CA 0.499 54.507 54.000 0.014 0.000 0.852 408 D CB 0.057 40.858 40.800 0.001 0.000 0.947 408 D HN 0.015 nan 8.370 nan 0.000 0.494 409 S N 0.943 116.672 115.700 0.049 0.000 2.451 409 S HA 0.226 4.696 4.470 -0.001 0.000 0.301 409 S C -0.174 174.538 174.600 0.187 0.000 1.116 409 S CA -0.794 57.474 58.200 0.113 0.000 1.093 409 S CB 1.995 65.227 63.200 0.053 0.000 1.017 409 S HN 0.061 nan 8.310 nan 0.000 0.482 410 Q N 2.542 122.504 119.800 0.269 0.000 2.327 410 Q HA 0.234 4.573 4.340 -0.001 0.000 0.254 410 Q C 0.263 176.501 176.000 0.396 0.000 0.952 410 Q CA -0.069 55.909 55.803 0.292 0.000 0.884 410 Q CB 0.523 29.445 28.738 0.306 0.000 1.224 410 Q HN 0.592 nan 8.270 nan 0.000 0.422 411 E N 1.586 121.940 120.200 0.257 0.000 2.349 411 E HA 0.153 4.503 4.350 -0.001 0.000 0.262 411 E C -0.172 176.476 176.600 0.080 0.000 1.088 411 E CA -0.274 56.217 56.400 0.151 0.000 0.899 411 E CB 0.628 30.378 29.700 0.084 0.000 1.044 411 E HN 0.488 nan 8.360 nan 0.000 0.420 412 H N 0.050 118.994 119.070 -0.211 0.000 2.660 412 H HA 0.189 4.745 4.556 -0.001 0.000 0.374 412 H C 0.336 175.598 175.328 -0.110 0.000 1.291 412 H CA -0.176 55.620 56.048 -0.420 0.000 1.437 412 H CB 0.898 30.337 29.762 -0.539 0.000 1.509 412 H HN 0.477 nan 8.280 nan 0.000 0.614 413 T N -2.001 112.630 114.554 0.129 0.000 2.906 413 T HA 0.386 4.735 4.350 -0.001 0.000 0.295 413 T C 0.852 175.700 174.700 0.247 0.000 1.075 413 T CA -0.692 61.507 62.100 0.165 0.000 1.005 413 T CB 1.678 70.638 68.868 0.154 0.000 1.136 413 T HN 0.644 nan 8.240 nan 0.000 0.498 414 G N 0.204 109.152 108.800 0.247 0.000 3.434 414 G HA2 0.309 4.269 3.960 -0.001 0.000 0.258 414 G HA3 0.309 4.269 3.960 -0.001 0.000 0.258 414 G C 0.471 175.517 174.900 0.244 0.000 1.128 414 G CA -0.158 45.136 45.100 0.323 0.000 0.792 414 G HN 0.891 nan 8.290 nan 0.000 0.539 415 S N 0.641 116.480 115.700 0.233 0.000 2.568 415 S HA 0.185 4.655 4.470 -0.001 0.000 0.282 415 S C 0.930 175.672 174.600 0.236 0.000 1.338 415 S CA -0.485 57.821 58.200 0.177 0.000 1.045 415 S CB 0.428 63.723 63.200 0.157 0.000 0.873 415 S HN 0.605 nan 8.310 nan 0.000 0.516 416 Q N 2.604 122.491 119.800 0.146 0.000 2.454 416 Q HA 0.467 4.807 4.340 -0.001 0.000 0.247 416 Q C -0.432 175.719 176.000 0.252 0.000 1.028 416 Q CA -0.501 55.412 55.803 0.183 0.000 0.910 416 Q CB 0.204 29.023 28.738 0.135 0.000 1.276 416 Q HN 0.580 nan 8.270 nan 0.000 0.489 417 L N -2.431 118.980 121.223 0.314 0.000 2.403 417 L HA 0.597 4.937 4.340 -0.001 0.000 0.253 417 L C -0.423 176.502 176.870 0.092 0.000 1.045 417 L CA -1.431 53.529 54.840 0.200 0.000 0.845 417 L CB 1.485 43.665 42.059 0.202 0.000 1.447 417 L HN 0.717 nan 8.230 nan 0.000 0.411 418 R N 0.813 121.320 120.500 0.011 0.000 2.640 418 R HA 0.495 4.834 4.340 -0.001 0.000 0.270 418 R C -1.055 175.116 176.300 -0.216 0.000 1.024 418 R CA 0.198 56.258 56.100 -0.066 0.000 1.085 418 R CB 0.263 30.539 30.300 -0.040 0.000 0.963 418 R HN 0.850 nan 8.270 nan 0.000 0.426 419 I N 2.848 123.275 120.570 -0.239 0.000 2.607 419 I HA 0.545 4.715 4.170 -0.001 0.000 0.290 419 I C -1.554 174.464 176.117 -0.165 0.000 1.129 419 I CA -0.421 60.678 61.300 -0.336 0.000 1.042 419 I CB 1.957 39.607 38.000 -0.584 0.000 1.242 419 I HN 0.810 nan 8.210 nan 0.000 0.421 420 A N 5.539 128.280 122.820 -0.131 0.000 2.454 420 A HA 1.023 5.343 4.320 -0.001 0.000 0.302 420 A C -1.303 176.259 177.584 -0.037 0.000 1.079 420 A CA -0.142 51.860 52.037 -0.058 0.000 0.731 420 A CB 1.849 20.827 19.000 -0.036 0.000 1.299 420 A HN 1.132 nan 8.150 nan 0.000 0.413 421 A N -0.078 122.748 122.820 0.011 0.000 2.602 421 A HA 0.812 5.132 4.320 -0.001 0.000 0.290 421 A C -1.784 175.870 177.584 0.117 0.000 1.114 421 A CA -0.408 51.654 52.037 0.040 0.000 0.683 421 A CB 1.203 20.211 19.000 0.013 0.000 1.281 421 A HN 2.051 nan 8.150 nan 0.000 0.416 422 Y N -0.077 120.216 120.300 -0.011 0.000 2.441 422 Y HA 0.583 5.133 4.550 -0.001 0.000 0.334 422 Y C 0.100 175.999 175.900 -0.002 0.000 1.061 422 Y CA 0.577 58.675 58.100 -0.004 0.000 1.032 422 Y CB 1.471 39.930 38.460 -0.001 0.000 1.266 422 Y HN 2.397 nan 8.280 nan 0.000 0.441 423 G N 4.385 112.737 108.800 -0.747 0.000 2.373 423 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.634 423 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.634 423 G C -3.247 171.498 174.900 -0.259 0.000 1.267 423 G CA -1.072 43.693 45.100 -0.560 0.000 1.008 423 G HN 0.526 nan 8.290 nan 0.000 0.497 424 P HA 0.276 nan 4.420 nan 0.000 0.264 424 P C 0.317 177.658 177.300 0.068 0.000 1.193 424 P CA 0.937 64.006 63.100 -0.051 0.000 0.763 424 P CB 0.016 31.757 31.700 0.069 0.000 0.810 425 H N 0.709 119.738 119.070 -0.068 0.000 3.415 425 H HA -0.224 4.332 4.556 -0.001 0.000 0.213 425 H C 1.263 176.570 175.328 -0.035 0.000 1.091 425 H CA 0.828 56.852 56.048 -0.041 0.000 1.182 425 H CB -1.729 28.016 29.762 -0.029 0.000 1.160 425 H HN 0.567 nan 8.280 nan 0.000 0.319 426 A N 1.024 123.844 122.820 -0.000 0.000 2.019 426 A HA 0.113 4.433 4.320 -0.001 0.000 0.219 426 A C 2.556 180.142 177.584 0.004 0.000 1.164 426 A CA 1.822 53.857 52.037 -0.003 0.000 0.644 426 A CB -0.537 18.438 19.000 -0.041 0.000 0.805 426 A HN 0.585 nan 8.150 nan 0.000 0.449 427 A N 0.574 123.385 122.820 -0.015 0.000 2.032 427 A HA -0.203 4.116 4.320 -0.001 0.000 0.221 427 A C 1.644 179.242 177.584 0.023 0.000 1.165 427 A CA 1.591 53.624 52.037 -0.006 0.000 0.645 427 A CB -0.601 18.381 19.000 -0.029 0.000 0.807 427 A HN 0.573 nan 8.150 nan 0.000 0.453 428 N N 0.027 118.755 118.700 0.047 0.000 2.571 428 N HA -0.056 4.684 4.740 -0.001 0.000 0.189 428 N C 1.286 176.841 175.510 0.075 0.000 1.154 428 N CA 1.335 54.428 53.050 0.072 0.000 0.907 428 N CB 0.250 38.800 38.487 0.105 0.000 0.977 428 N HN 0.609 nan 8.380 nan 0.000 0.449 429 V N -3.226 116.719 119.914 0.052 0.000 3.578 429 V HA 0.246 4.365 4.120 -0.001 0.000 0.290 429 V C 0.740 176.854 176.094 0.034 0.000 1.376 429 V CA -0.171 62.154 62.300 0.042 0.000 1.083 429 V CB -0.078 31.746 31.823 0.001 0.000 0.911 429 V HN -0.241 nan 8.190 nan 0.000 0.433 430 V N 2.564 122.499 119.914 0.035 0.000 2.775 430 V HA 0.756 4.875 4.120 -0.001 0.000 0.299 430 V C 1.301 177.421 176.094 0.044 0.000 1.062 430 V CA 0.885 63.204 62.300 0.032 0.000 1.063 430 V CB 0.002 31.840 31.823 0.025 0.000 0.994 430 V HN 1.046 nan 8.190 nan 0.000 0.483 431 G N 3.176 112.002 108.800 0.043 0.000 2.584 431 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.229 431 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.229 431 G C -0.811 174.130 174.900 0.070 0.000 1.320 431 G CA -0.007 45.124 45.100 0.051 0.000 0.891 431 G HN 1.180 nan 8.290 nan 0.000 0.573 432 L N 1.763 123.032 121.223 0.076 0.000 2.265 432 L HA 0.728 5.067 4.340 -0.001 0.000 0.288 432 L C 1.075 178.016 176.870 0.118 0.000 1.058 432 L CA 1.044 55.944 54.840 0.099 0.000 0.809 432 L CB 0.919 43.029 42.059 0.085 0.000 1.179 432 L HN 1.495 nan 8.230 nan 0.000 0.429 433 T N 0.406 115.060 114.554 0.166 0.000 2.742 433 T HA 0.610 4.960 4.350 -0.001 0.000 0.282 433 T C -0.913 173.905 174.700 0.196 0.000 1.025 433 T CA -0.809 61.398 62.100 0.178 0.000 1.020 433 T CB 1.464 70.450 68.868 0.197 0.000 1.317 433 T HN 0.578 nan 8.240 nan 0.000 0.538 434 D N -1.213 119.278 120.400 0.151 0.000 2.340 434 D HA 0.321 4.961 4.640 -0.001 0.000 0.240 434 D C 1.177 177.471 176.300 -0.009 0.000 1.001 434 D CA -0.644 53.380 54.000 0.040 0.000 0.888 434 D CB 2.199 43.014 40.800 0.026 0.000 1.310 434 D HN 0.670 nan 8.370 nan 0.000 0.474 435 Q N 0.455 120.077 119.800 -0.297 0.000 2.152 435 Q HA -0.201 4.139 4.340 -0.001 0.000 0.206 435 Q C 1.536 177.574 176.000 0.062 0.000 0.985 435 Q CA 2.438 58.053 55.803 -0.313 0.000 0.863 435 Q CB -0.051 28.453 28.738 -0.392 0.000 0.904 435 Q HN 0.757 nan 8.270 nan 0.000 0.422 436 T N -1.590 112.986 114.554 0.036 0.000 2.881 436 T HA -0.147 4.203 4.350 -0.001 0.000 0.270 436 T C 1.250 176.150 174.700 0.334 0.000 1.068 436 T CA 1.220 63.406 62.100 0.144 0.000 1.131 436 T CB -0.291 68.632 68.868 0.092 0.000 0.871 436 T HN 0.257 nan 8.240 nan 0.000 0.479 437 D N 1.089 121.656 120.400 0.278 0.000 2.182 437 D HA -0.050 4.590 4.640 -0.001 0.000 0.201 437 D C 1.976 178.473 176.300 0.329 0.000 0.986 437 D CA 0.706 54.898 54.000 0.320 0.000 0.847 437 D CB -0.242 40.691 40.800 0.222 0.000 0.942 437 D HN 0.273 nan 8.370 nan 0.000 0.467 438 L N 0.403 121.816 121.223 0.316 0.000 2.079 438 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 438 L C 2.026 179.052 176.870 0.260 0.000 1.081 438 L CA 1.292 56.304 54.840 0.287 0.000 0.752 438 L CB -0.786 41.480 42.059 0.343 0.000 0.896 438 L HN -0.050 nan 8.230 nan 0.000 0.433 439 F N -1.056 118.961 119.950 0.112 0.000 2.113 439 F HA -0.255 4.271 4.527 -0.001 0.000 0.297 439 F C 2.058 177.753 175.800 -0.175 0.000 1.103 439 F CA 1.616 59.576 58.000 -0.066 0.000 1.248 439 F CB -0.533 38.321 39.000 -0.244 0.000 0.999 439 F HN 0.121 nan 8.300 nan 0.000 0.475 440 Y N 0.437 120.828 120.300 0.152 0.000 2.293 440 Y HA -0.173 4.377 4.550 -0.001 0.000 0.291 440 Y C 2.670 178.528 175.900 -0.070 0.000 1.137 440 Y CA 1.814 59.914 58.100 0.000 0.000 1.202 440 Y CB -1.272 37.261 38.460 0.123 0.000 0.990 440 Y HN 0.027 nan 8.280 nan 0.000 0.537 441 T N 0.013 114.634 114.554 0.112 0.000 2.737 441 T HA -0.190 4.159 4.350 -0.001 0.000 0.265 441 T C 1.963 176.630 174.700 -0.055 0.000 1.038 441 T CA 1.628 63.762 62.100 0.057 0.000 1.144 441 T CB -0.292 68.637 68.868 0.102 0.000 0.866 441 T HN 0.273 nan 8.240 nan 0.000 0.434 442 M N 0.686 120.238 119.600 -0.080 0.000 2.099 442 M HA -0.066 4.414 4.480 -0.001 0.000 0.262 442 M C 2.463 178.626 176.300 -0.227 0.000 1.067 442 M CA 1.551 56.783 55.300 -0.114 0.000 1.124 442 M CB -0.440 32.132 32.600 -0.046 0.000 1.353 442 M HN 0.100 nan 8.290 nan 0.000 0.410 443 K N 0.658 120.825 120.400 -0.389 0.000 2.044 443 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 443 K C 1.958 178.413 176.600 -0.242 0.000 1.049 443 K CA 1.803 57.844 56.287 -0.410 0.000 0.927 443 K CB -0.125 32.000 32.500 -0.625 0.000 0.713 443 K HN 0.302 nan 8.250 nan 0.000 0.443 444 A N 0.664 123.366 122.820 -0.196 0.000 1.898 444 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 444 A C 2.299 179.686 177.584 -0.328 0.000 1.181 444 A CA 1.671 53.603 52.037 -0.175 0.000 0.620 444 A CB -0.780 18.165 19.000 -0.092 0.000 0.819 444 A HN 0.468 nan 8.150 nan 0.000 0.442 445 A N -0.988 121.564 122.820 -0.447 0.000 1.972 445 A HA -0.009 4.310 4.320 -0.001 0.000 0.219 445 A C 1.899 179.286 177.584 -0.327 0.000 1.169 445 A CA 1.648 53.282 52.037 -0.673 0.000 0.635 445 A CB -0.390 18.363 19.000 -0.413 0.000 0.810 445 A HN 0.413 nan 8.150 nan 0.000 0.446 446 L N -1.272 119.823 121.223 -0.213 0.000 2.492 446 L HA 0.232 4.572 4.340 -0.001 0.000 0.223 446 L C 1.725 178.530 176.870 -0.108 0.000 1.132 446 L CA 1.183 55.945 54.840 -0.130 0.000 0.850 446 L CB -0.602 41.395 42.059 -0.104 0.000 0.966 446 L HN 0.667 nan 8.230 nan 0.000 0.454 447 G N -0.610 108.114 108.800 -0.127 0.000 2.153 447 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.252 447 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.252 447 G C 0.183 175.043 174.900 -0.066 0.000 0.994 447 G CA 0.179 45.230 45.100 -0.081 0.000 0.698 447 G HN 0.167 nan 8.290 nan 0.000 0.521 448 L N 0.095 121.262 121.223 -0.093 0.000 2.453 448 L HA 0.586 4.926 4.340 -0.001 0.000 0.272 448 L C 0.783 177.618 176.870 -0.057 0.000 1.182 448 L CA 0.884 55.674 54.840 -0.083 0.000 0.858 448 L CB 0.791 42.769 42.059 -0.135 0.000 1.120 448 L HN 0.369 nan 8.230 nan 0.000 0.474 449 K N 0.000 120.382 120.400 -0.029 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 449 K CB 0.000 32.501 32.500 0.001 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543