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 1ali_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 GNVSTAELQD 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 NSEEDSQENT 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 0.000 176.445 176.300 0.242 0.000 1.140 4 M CA 0.000 55.339 55.300 0.065 0.000 0.988 4 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 5 P HA 0.388 nan 4.420 nan 0.000 0.279 5 P C -0.759 176.672 177.300 0.219 0.000 1.239 5 P CA -0.434 62.767 63.100 0.169 0.000 0.789 5 P CB 1.006 32.761 31.700 0.091 0.000 0.933 6 V N 1.415 121.367 119.914 0.063 0.000 2.713 6 V HA 0.401 4.521 4.120 -0.001 0.000 0.307 6 V C 0.251 176.378 176.094 0.054 0.000 1.052 6 V CA -1.154 61.133 62.300 -0.023 0.000 0.967 6 V CB 0.966 32.658 31.823 -0.218 0.000 1.019 6 V HN 0.313 nan 8.190 nan 0.000 0.459 7 L N 2.875 124.161 121.223 0.105 0.000 2.565 7 L HA 0.233 4.573 4.340 -0.001 0.000 0.275 7 L C 1.442 178.423 176.870 0.186 0.000 1.137 7 L CA 0.300 55.220 54.840 0.133 0.000 0.915 7 L CB -0.226 41.949 42.059 0.194 0.000 1.232 7 L HN 0.841 nan 8.230 nan 0.000 0.473 8 E N 1.875 122.116 120.200 0.068 0.000 2.106 8 E HA -0.073 4.277 4.350 -0.001 0.000 0.192 8 E C 0.540 177.136 176.600 -0.007 0.000 0.984 8 E CA 0.771 57.215 56.400 0.073 0.000 0.806 8 E CB 0.231 29.940 29.700 0.015 0.000 0.750 8 E HN 0.536 nan 8.360 nan 0.000 0.458 9 N N -0.481 118.027 118.700 -0.320 0.000 2.697 9 N HA 0.079 4.819 4.740 -0.001 0.000 0.271 9 N C -1.266 173.730 175.510 -0.855 0.000 1.149 9 N CA -0.155 52.455 53.050 -0.734 0.000 0.939 9 N CB 0.922 39.218 38.487 -0.319 0.000 1.534 9 N HN -0.097 nan 8.380 nan 0.000 0.556 10 R N 1.410 120.966 120.500 -1.574 0.000 2.748 10 R HA 0.352 4.692 4.340 -0.001 0.000 0.395 10 R C -0.067 175.950 176.300 -0.471 0.000 1.128 10 R CA -0.358 55.299 56.100 -0.738 0.000 1.042 10 R CB 0.885 30.966 30.300 -0.365 0.000 1.392 10 R HN 0.466 nan 8.270 nan 0.000 0.582 11 A N 0.787 123.351 122.820 -0.428 0.000 2.271 11 A HA 0.656 4.976 4.320 -0.001 0.000 0.288 11 A C 0.317 177.836 177.584 -0.108 0.000 1.094 11 A CA -0.415 51.538 52.037 -0.139 0.000 0.828 11 A CB 0.521 19.473 19.000 -0.081 0.000 1.091 11 A HN 0.390 nan 8.150 nan 0.000 0.493 12 A N 0.674 123.460 122.820 -0.057 0.000 2.580 12 A HA 0.188 4.507 4.320 -0.001 0.000 0.244 12 A C 0.917 178.466 177.584 -0.057 0.000 1.045 12 A CA 0.061 52.069 52.037 -0.049 0.000 0.761 12 A CB 0.027 19.007 19.000 -0.033 0.000 0.962 12 A HN 0.763 nan 8.150 nan 0.000 0.512 13 Q N 1.442 121.208 119.800 -0.057 0.000 2.436 13 Q HA 0.077 4.417 4.340 -0.001 0.000 0.209 13 Q C 1.068 177.044 176.000 -0.041 0.000 0.965 13 Q CA 1.254 57.024 55.803 -0.056 0.000 0.910 13 Q CB 0.108 28.813 28.738 -0.054 0.000 0.980 13 Q HN 0.978 nan 8.270 nan 0.000 0.491 14 G N -0.451 108.329 108.800 -0.034 0.000 2.894 14 G HA2 0.059 4.019 3.960 -0.001 0.000 0.164 14 G HA3 0.059 4.019 3.960 -0.001 0.000 0.164 14 G C -1.530 173.356 174.900 -0.024 0.000 1.180 14 G CA -0.499 44.584 45.100 -0.027 0.000 0.997 14 G HN 0.045 nan 8.290 nan 0.000 0.572 15 D N 1.412 121.800 120.400 -0.021 0.000 2.338 15 D HA 0.161 4.800 4.640 -0.001 0.000 0.255 15 D C 2.012 178.301 176.300 -0.018 0.000 1.237 15 D CA -0.483 53.506 54.000 -0.019 0.000 0.883 15 D CB 0.653 41.443 40.800 -0.017 0.000 1.087 15 D HN 0.446 nan 8.370 nan 0.000 0.485 16 I N 1.458 122.017 120.570 -0.019 0.000 2.700 16 I HA -0.157 4.013 4.170 -0.001 0.000 0.261 16 I C 1.443 177.551 176.117 -0.015 0.000 1.219 16 I CA 1.258 62.547 61.300 -0.017 0.000 1.463 16 I CB -0.569 37.420 38.000 -0.018 0.000 1.092 16 I HN 0.321 nan 8.210 nan 0.000 0.452 17 T N -1.270 113.276 114.554 -0.014 0.000 3.081 17 T HA 0.489 4.838 4.350 -0.001 0.000 0.255 17 T C 0.829 175.522 174.700 -0.012 0.000 1.113 17 T CA 0.173 62.266 62.100 -0.012 0.000 1.082 17 T CB -0.176 68.685 68.868 -0.012 0.000 0.939 17 T HN 0.438 nan 8.240 nan 0.000 0.506 18 A N 1.936 124.748 122.820 -0.012 0.000 2.281 18 A HA 0.744 5.064 4.320 -0.001 0.000 0.329 18 A C -2.670 174.907 177.584 -0.012 0.000 1.122 18 A CA -2.167 49.863 52.037 -0.012 0.000 0.850 18 A CB 0.232 19.225 19.000 -0.013 0.000 1.207 18 A HN 0.208 nan 8.150 nan 0.000 0.495 19 P HA 0.274 nan 4.420 nan 0.000 0.264 19 P C 0.977 178.269 177.300 -0.012 0.000 1.193 19 P CA 1.895 64.989 63.100 -0.010 0.000 0.763 19 P CB 0.611 32.306 31.700 -0.009 0.000 0.810 20 G N 2.961 111.753 108.800 -0.013 0.000 2.196 20 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.268 20 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.268 20 G C 1.292 176.181 174.900 -0.018 0.000 0.975 20 G CA 0.522 45.613 45.100 -0.015 0.000 0.648 20 G HN 0.740 nan 8.290 nan 0.000 0.538 21 G N 0.180 108.969 108.800 -0.018 0.000 2.443 21 G HA2 0.287 4.247 3.960 -0.001 0.000 0.219 21 G HA3 0.287 4.247 3.960 -0.001 0.000 0.219 21 G C 1.614 176.501 174.900 -0.023 0.000 1.131 21 G CA 1.785 46.873 45.100 -0.020 0.000 0.775 21 G HN 1.573 nan 8.290 nan 0.000 0.547 22 A N -0.019 122.789 122.820 -0.020 0.000 2.275 22 A HA 0.395 4.715 4.320 -0.001 0.000 0.212 22 A C 1.265 178.835 177.584 -0.023 0.000 1.201 22 A CA -0.444 51.581 52.037 -0.021 0.000 0.843 22 A CB -0.029 18.962 19.000 -0.015 0.000 0.873 22 A HN 0.309 nan 8.150 nan 0.000 0.492 23 R N -0.141 120.343 120.500 -0.026 0.000 2.623 23 R HA 0.213 4.553 4.340 -0.001 0.000 0.271 23 R C 0.678 176.952 176.300 -0.042 0.000 1.043 23 R CA 0.098 56.180 56.100 -0.029 0.000 1.083 23 R CB 0.408 30.691 30.300 -0.029 0.000 0.974 23 R HN 0.353 nan 8.270 nan 0.000 0.436 24 R N 1.598 122.071 120.500 -0.045 0.000 2.282 24 R HA 0.202 4.542 4.340 -0.001 0.000 0.195 24 R C 0.169 176.418 176.300 -0.084 0.000 0.909 24 R CA 0.227 56.283 56.100 -0.073 0.000 1.039 24 R CB 0.351 30.616 30.300 -0.057 0.000 1.015 24 R HN 0.380 nan 8.270 nan 0.000 0.513 25 L N 0.243 121.433 121.223 -0.055 0.000 2.344 25 L HA 0.302 4.642 4.340 -0.001 0.000 0.272 25 L C 1.141 177.983 176.870 -0.046 0.000 1.035 25 L CA -0.277 54.533 54.840 -0.050 0.000 0.807 25 L CB 1.854 43.895 42.059 -0.030 0.000 1.237 25 L HN 0.060 nan 8.230 nan 0.000 0.442 26 T N -2.985 111.542 114.554 -0.044 0.000 3.043 26 T HA 0.461 4.811 4.350 -0.001 0.000 0.272 26 T C 0.377 175.061 174.700 -0.027 0.000 0.990 26 T CA 0.170 62.248 62.100 -0.037 0.000 0.897 26 T CB 0.716 69.558 68.868 -0.043 0.000 1.111 26 T HN 0.802 nan 8.240 nan 0.000 0.529 27 G N 0.390 109.176 108.800 -0.024 0.000 2.428 27 G HA2 0.430 4.389 3.960 -0.001 0.000 0.304 27 G HA3 0.430 4.389 3.960 -0.001 0.000 0.304 27 G C -2.143 172.749 174.900 -0.013 0.000 1.303 27 G CA -0.796 44.294 45.100 -0.017 0.000 0.825 27 G HN 0.184 nan 8.290 nan 0.000 0.484 28 D N -0.471 119.923 120.400 -0.010 0.000 2.424 28 D HA 0.338 4.978 4.640 -0.001 0.000 0.244 28 D C 1.185 177.482 176.300 -0.005 0.000 1.134 28 D CA 0.028 54.025 54.000 -0.006 0.000 0.881 28 D CB 0.949 41.746 40.800 -0.005 0.000 1.191 28 D HN 0.183 nan 8.370 nan 0.000 0.445 29 Q N 1.934 121.733 119.800 -0.002 0.000 2.392 29 Q HA -0.005 4.335 4.340 -0.001 0.000 0.203 29 Q C 1.701 177.702 176.000 0.003 0.000 0.917 29 Q CA 0.302 56.106 55.803 0.001 0.000 0.939 29 Q CB 0.164 28.905 28.738 0.004 0.000 1.063 29 Q HN 0.586 nan 8.270 nan 0.000 0.516 30 T N 1.632 116.187 114.554 0.001 0.000 2.624 30 T HA -0.239 4.111 4.350 -0.001 0.000 0.268 30 T C 1.879 176.578 174.700 -0.001 0.000 1.041 30 T CA 1.985 64.085 62.100 0.000 0.000 1.159 30 T CB -0.205 68.662 68.868 -0.001 0.000 0.863 30 T HN 0.440 nan 8.240 nan 0.000 0.434 31 A N 1.360 124.179 122.820 -0.001 0.000 1.902 31 A HA 0.183 4.502 4.320 -0.001 0.000 0.217 31 A C 2.671 180.255 177.584 0.000 0.000 1.181 31 A CA 1.878 53.914 52.037 -0.002 0.000 0.623 31 A CB -1.127 17.871 19.000 -0.002 0.000 0.818 31 A HN 0.540 nan 8.150 nan 0.000 0.443 32 A N -0.970 121.852 122.820 0.004 0.000 1.972 32 A HA 0.011 4.331 4.320 -0.001 0.000 0.219 32 A C 2.084 179.676 177.584 0.013 0.000 1.169 32 A CA 1.615 53.659 52.037 0.011 0.000 0.635 32 A CB -0.467 18.542 19.000 0.015 0.000 0.810 32 A HN 0.440 nan 8.150 nan 0.000 0.446 33 L N -0.498 120.730 121.223 0.009 0.000 2.109 33 L HA -0.050 4.290 4.340 -0.001 0.000 0.207 33 L C 2.593 179.459 176.870 -0.006 0.000 1.086 33 L CA 1.382 56.225 54.840 0.006 0.000 0.760 33 L CB -0.379 41.684 42.059 0.006 0.000 0.910 33 L HN 0.299 nan 8.230 nan 0.000 0.437 34 R N -0.408 120.087 120.500 -0.008 0.000 2.091 34 R HA -0.166 4.173 4.340 -0.001 0.000 0.238 34 R C 1.490 177.777 176.300 -0.022 0.000 1.136 34 R CA 1.554 57.645 56.100 -0.015 0.000 0.959 34 R CB -0.533 29.760 30.300 -0.012 0.000 0.856 34 R HN 0.404 nan 8.270 nan 0.000 0.437 35 D N -0.219 120.172 120.400 -0.015 0.000 2.348 35 D HA -0.027 4.612 4.640 -0.001 0.000 0.216 35 D C 1.148 177.429 176.300 -0.031 0.000 0.970 35 D CA 0.827 54.816 54.000 -0.019 0.000 0.889 35 D CB 0.143 40.941 40.800 -0.004 0.000 0.912 35 D HN 0.041 nan 8.370 nan 0.000 0.524 36 S N -0.267 115.414 115.700 -0.031 0.000 2.575 36 S HA 0.145 4.615 4.470 -0.001 0.000 0.215 36 S C 0.898 175.439 174.600 -0.098 0.000 0.966 36 S CA -0.150 58.016 58.200 -0.057 0.000 0.911 36 S CB 0.526 63.717 63.200 -0.015 0.000 0.780 36 S HN 0.196 nan 8.310 nan 0.000 0.514 37 L N 2.055 123.229 121.223 -0.082 0.000 2.257 37 L HA 0.519 4.859 4.340 -0.001 0.000 0.290 37 L C 0.005 176.805 176.870 -0.118 0.000 1.044 37 L CA -0.275 54.508 54.840 -0.095 0.000 0.810 37 L CB 1.273 43.292 42.059 -0.066 0.000 1.193 37 L HN 0.017 nan 8.230 nan 0.000 0.425 38 S N 1.170 116.771 115.700 -0.165 0.000 2.603 38 S HA 0.287 4.757 4.470 -0.001 0.000 0.274 38 S C -0.374 174.038 174.600 -0.314 0.000 1.168 38 S CA -0.816 57.271 58.200 -0.190 0.000 0.963 38 S CB 1.306 64.402 63.200 -0.174 0.000 1.078 38 S HN 0.697 nan 8.310 nan 0.000 0.477 39 D N 2.873 123.094 120.400 -0.299 0.000 2.342 39 D HA 0.114 4.754 4.640 -0.001 0.000 0.221 39 D C 0.577 176.706 176.300 -0.284 0.000 1.101 39 D CA -0.273 53.448 54.000 -0.464 0.000 0.837 39 D CB -0.129 40.554 40.800 -0.195 0.000 0.938 39 D HN 0.688 nan 8.370 nan 0.000 0.508 40 K N 0.138 120.438 120.400 -0.167 0.000 2.230 40 K HA 0.319 4.639 4.320 -0.001 0.000 0.253 40 K C -2.563 174.117 176.600 0.134 0.000 1.008 40 K CA -1.369 54.912 56.287 -0.011 0.000 0.910 40 K CB -0.050 32.431 32.500 -0.033 0.000 0.994 40 K HN -0.189 nan 8.250 nan 0.000 0.495 41 P HA 0.048 nan 4.420 nan 0.000 0.272 41 P C -1.282 176.073 177.300 0.091 0.000 1.223 41 P CA -0.292 62.892 63.100 0.139 0.000 0.784 41 P CB 1.050 32.781 31.700 0.051 0.000 0.923 42 A N 2.209 125.067 122.820 0.064 0.000 2.292 42 A HA 0.293 4.613 4.320 -0.001 0.000 0.319 42 A C 1.145 178.716 177.584 -0.022 0.000 1.206 42 A CA -0.418 51.631 52.037 0.020 0.000 0.835 42 A CB 0.416 19.426 19.000 0.018 0.000 1.164 42 A HN 0.578 nan 8.150 nan 0.000 0.505 43 K N 1.545 121.923 120.400 -0.036 0.000 2.186 43 K HA 0.019 4.338 4.320 -0.001 0.000 0.202 43 K C 0.005 176.540 176.600 -0.108 0.000 1.052 43 K CA 0.823 57.086 56.287 -0.042 0.000 0.965 43 K CB 0.009 32.498 32.500 -0.018 0.000 0.746 43 K HN 0.819 nan 8.250 nan 0.000 0.457 44 N N -0.117 118.473 118.700 -0.183 0.000 2.509 44 N HA 0.386 5.126 4.740 -0.001 0.000 0.280 44 N C -1.157 174.179 175.510 -0.290 0.000 1.306 44 N CA -0.551 52.244 53.050 -0.425 0.000 0.782 44 N CB 2.070 40.035 38.487 -0.871 0.000 1.493 44 N HN -0.062 nan 8.380 nan 0.000 0.498 45 I N 1.336 121.704 120.570 -0.336 0.000 2.571 45 I HA 0.408 4.577 4.170 -0.001 0.000 0.289 45 I C -0.916 175.064 176.117 -0.228 0.000 1.115 45 I CA -0.484 60.722 61.300 -0.157 0.000 1.045 45 I CB 2.260 40.278 38.000 0.030 0.000 1.238 45 I HN 0.279 nan 8.210 nan 0.000 0.424 46 I N 6.766 127.255 120.570 -0.136 0.000 2.382 46 I HA 0.326 4.495 4.170 -0.001 0.000 0.286 46 I C -0.962 175.069 176.117 -0.144 0.000 1.002 46 I CA -0.725 60.496 61.300 -0.131 0.000 1.135 46 I CB 1.900 39.897 38.000 -0.005 0.000 1.288 46 I HN 0.281 nan 8.210 nan 0.000 0.448 47 L N 8.312 129.400 121.223 -0.226 0.000 2.280 47 L HA 0.493 4.832 4.340 -0.001 0.000 0.287 47 L C -1.026 175.731 176.870 -0.188 0.000 1.023 47 L CA -0.247 54.480 54.840 -0.188 0.000 0.819 47 L CB 0.850 42.808 42.059 -0.168 0.000 1.212 47 L HN 0.375 nan 8.230 nan 0.000 0.420 48 L N 6.645 127.762 121.223 -0.178 0.000 2.287 48 L HA 0.471 4.811 4.340 -0.001 0.000 0.287 48 L C -0.389 176.356 176.870 -0.209 0.000 1.022 48 L CA -0.387 54.352 54.840 -0.169 0.000 0.814 48 L CB 1.478 43.450 42.059 -0.145 0.000 1.217 48 L HN 0.492 nan 8.230 nan 0.000 0.420 49 I N 2.697 123.150 120.570 -0.195 0.000 2.362 49 I HA 0.394 4.564 4.170 -0.001 0.000 0.289 49 I C 0.709 176.746 176.117 -0.134 0.000 0.994 49 I CA -0.316 60.857 61.300 -0.211 0.000 1.158 49 I CB 1.752 39.628 38.000 -0.206 0.000 1.315 49 I HN 0.566 nan 8.210 nan 0.000 0.451 50 G N 4.833 113.551 108.800 -0.137 0.000 2.347 50 G HA2 0.183 4.143 3.960 -0.001 0.000 0.314 50 G HA3 0.183 4.143 3.960 -0.001 0.000 0.314 50 G C -0.338 174.509 174.900 -0.089 0.000 1.126 50 G CA -0.334 44.698 45.100 -0.113 0.000 0.929 50 G HN 0.581 nan 8.290 nan 0.000 0.441 51 D N 1.923 122.296 120.400 -0.045 0.000 2.401 51 D HA 0.318 4.958 4.640 -0.001 0.000 0.254 51 D C 1.462 177.735 176.300 -0.044 0.000 1.192 51 D CA 1.394 55.378 54.000 -0.027 0.000 0.885 51 D CB 0.919 41.762 40.800 0.072 0.000 1.147 51 D HN 0.808 nan 8.370 nan 0.000 0.478 52 G N 4.145 112.822 108.800 -0.204 0.000 2.148 52 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.254 52 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.254 52 G C 0.691 175.584 174.900 -0.011 0.000 0.981 52 G CA 0.396 45.465 45.100 -0.051 0.000 0.670 52 G HN 0.573 nan 8.290 nan 0.000 0.528 53 M N 2.153 121.711 119.600 -0.070 0.000 3.237 53 M HA 0.451 4.930 4.480 -0.001 0.000 0.266 53 M C 1.117 177.402 176.300 -0.024 0.000 1.456 53 M CA 0.486 55.758 55.300 -0.047 0.000 1.593 53 M CB -0.628 31.922 32.600 -0.084 0.000 1.129 53 M HN 0.272 nan 8.290 nan 0.000 0.547 54 G N 1.759 110.570 108.800 0.020 0.000 2.563 54 G HA2 0.098 4.058 3.960 -0.001 0.000 0.283 54 G HA3 0.098 4.058 3.960 -0.001 0.000 0.283 54 G C -0.049 174.880 174.900 0.048 0.000 1.309 54 G CA -0.445 44.685 45.100 0.050 0.000 1.022 54 G HN 0.696 nan 8.290 nan 0.000 0.501 55 D N -0.946 119.491 120.400 0.062 0.000 2.221 55 D HA -0.117 4.522 4.640 -0.001 0.000 0.204 55 D C 2.472 178.805 176.300 0.055 0.000 0.982 55 D CA 1.552 55.586 54.000 0.056 0.000 0.857 55 D CB 0.205 41.041 40.800 0.060 0.000 0.934 55 D HN 0.253 nan 8.370 nan 0.000 0.475 56 S N -0.208 115.523 115.700 0.053 0.000 2.368 56 S HA -0.175 4.294 4.470 -0.001 0.000 0.224 56 S C 1.723 176.346 174.600 0.040 0.000 1.029 56 S CA 1.056 59.280 58.200 0.040 0.000 0.988 56 S CB -0.051 63.165 63.200 0.028 0.000 0.838 56 S HN 0.083 nan 8.310 nan 0.000 0.462 57 E N 1.174 121.398 120.200 0.040 0.000 2.106 57 E HA 0.024 4.374 4.350 -0.001 0.000 0.192 57 E C 1.894 178.532 176.600 0.063 0.000 0.984 57 E CA 1.062 57.483 56.400 0.035 0.000 0.806 57 E CB -0.288 29.421 29.700 0.015 0.000 0.750 57 E HN 0.580 nan 8.360 nan 0.000 0.458 58 I N 0.496 121.109 120.570 0.071 0.000 2.252 58 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 58 I C 1.954 178.190 176.117 0.198 0.000 1.102 58 I CA 1.307 62.690 61.300 0.139 0.000 1.385 58 I CB -0.447 37.616 38.000 0.105 0.000 1.064 58 I HN 0.121 nan 8.210 nan 0.000 0.414 59 T N 0.900 115.525 114.554 0.118 0.000 2.708 59 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 59 T C 2.119 176.874 174.700 0.092 0.000 1.037 59 T CA 1.429 63.582 62.100 0.089 0.000 1.146 59 T CB -0.378 68.526 68.868 0.059 0.000 0.865 59 T HN 0.461 nan 8.240 nan 0.000 0.435 60 A N 1.601 124.478 122.820 0.094 0.000 1.883 60 A HA 0.112 4.432 4.320 -0.001 0.000 0.217 60 A C 2.649 180.333 177.584 0.166 0.000 1.186 60 A CA 1.937 54.036 52.037 0.104 0.000 0.624 60 A CB -1.152 17.889 19.000 0.070 0.000 0.822 60 A HN 0.521 nan 8.150 nan 0.000 0.444 61 A N -0.754 122.188 122.820 0.204 0.000 1.969 61 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 61 A C 2.252 180.027 177.584 0.319 0.000 1.169 61 A CA 1.545 53.772 52.037 0.317 0.000 0.635 61 A CB -0.446 18.755 19.000 0.335 0.000 0.810 61 A HN 0.550 nan 8.150 nan 0.000 0.445 62 R N -0.200 120.371 120.500 0.120 0.000 2.066 62 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 62 R C 1.689 177.895 176.300 -0.156 0.000 1.131 62 R CA 1.568 57.439 56.100 -0.382 0.000 0.955 62 R CB -0.319 29.763 30.300 -0.364 0.000 0.851 62 R HN 0.486 nan 8.270 nan 0.000 0.432 63 N N 0.068 118.761 118.700 -0.011 0.000 2.104 63 N HA -0.227 4.513 4.740 -0.001 0.000 0.190 63 N C 1.470 177.008 175.510 0.047 0.000 1.024 63 N CA 1.409 54.467 53.050 0.014 0.000 0.853 63 N CB -0.563 37.956 38.487 0.053 0.000 1.008 63 N HN 0.329 nan 8.380 nan 0.000 0.424 64 Y N 0.892 121.214 120.300 0.036 0.000 2.176 64 Y HA 0.083 4.633 4.550 -0.000 0.000 0.291 64 Y C 2.257 178.209 175.900 0.085 0.000 1.122 64 Y CA 1.657 59.803 58.100 0.077 0.000 1.128 64 Y CB -0.452 38.098 38.460 0.149 0.000 1.005 64 Y HN 0.050 nan 8.280 nan 0.000 0.509 65 A N -0.369 122.652 122.820 0.334 0.000 1.970 65 A HA -0.023 4.297 4.320 -0.001 0.000 0.216 65 A C 1.759 179.363 177.584 0.033 0.000 1.170 65 A CA 1.664 53.868 52.037 0.278 0.000 0.645 65 A CB -0.200 19.085 19.000 0.475 0.000 0.816 65 A HN 0.525 nan 8.150 nan 0.000 0.447 66 E N -1.444 118.694 120.200 -0.103 0.000 2.572 66 E HA 0.335 4.685 4.350 -0.001 0.000 0.220 66 E C 0.650 177.184 176.600 -0.110 0.000 0.945 66 E CA 0.603 56.923 56.400 -0.133 0.000 1.070 66 E CB 0.636 30.175 29.700 -0.270 0.000 1.090 66 E HN 0.708 nan 8.360 nan 0.000 0.506 67 G N 1.208 109.944 108.800 -0.107 0.000 2.692 67 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.686 67 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.686 67 G C 0.777 175.634 174.900 -0.071 0.000 1.243 67 G CA -0.180 44.871 45.100 -0.081 0.000 0.782 67 G HN 0.185 nan 8.290 nan 0.000 0.625 68 A N 0.358 123.150 122.820 -0.047 0.000 1.917 68 A HA 0.210 4.530 4.320 -0.001 0.000 0.219 68 A C 2.678 180.245 177.584 -0.029 0.000 1.182 68 A CA 2.740 54.758 52.037 -0.032 0.000 0.633 68 A CB -0.666 18.323 19.000 -0.018 0.000 0.819 68 A HN 2.429 nan 8.150 nan 0.000 0.448 69 G N -0.941 107.842 108.800 -0.028 0.000 3.088 69 G HA2 0.406 4.366 3.960 -0.001 0.000 0.212 69 G HA3 0.406 4.366 3.960 -0.001 0.000 0.212 69 G C 0.731 175.623 174.900 -0.014 0.000 1.173 69 G CA 0.610 45.698 45.100 -0.020 0.000 0.779 69 G HN 0.748 nan 8.290 nan 0.000 0.540 70 G N -0.415 108.369 108.800 -0.027 0.000 2.516 70 G HA2 0.456 4.416 3.960 -0.001 0.000 0.276 70 G HA3 0.456 4.416 3.960 -0.001 0.000 0.276 70 G C -1.046 173.900 174.900 0.077 0.000 1.390 70 G CA -0.614 44.479 45.100 -0.011 0.000 1.050 70 G HN 0.301 nan 8.290 nan 0.000 0.519 71 F N -1.394 118.465 119.950 -0.151 0.000 2.622 71 F HA 0.554 5.081 4.527 -0.000 0.000 0.318 71 F C -1.827 173.940 175.800 -0.055 0.000 1.135 71 F CA -1.675 56.268 58.000 -0.094 0.000 1.015 71 F CB 1.327 40.309 39.000 -0.031 0.000 1.275 71 F HN 0.273 nan 8.300 nan 0.000 0.457 72 F N 5.643 125.312 119.950 -0.468 0.000 2.424 72 F HA 0.369 4.896 4.527 -0.000 0.000 0.356 72 F C 1.186 176.465 175.800 -0.868 0.000 1.110 72 F CA -0.448 57.281 58.000 -0.451 0.000 1.161 72 F CB 1.364 40.189 39.000 -0.291 0.000 1.115 72 F HN 0.449 nan 8.300 nan 0.000 0.507 73 K N 1.824 122.027 120.400 -0.328 0.000 2.362 73 K HA 0.009 4.328 4.320 -0.001 0.000 0.200 73 K C 1.864 178.303 176.600 -0.269 0.000 1.046 73 K CA 0.887 56.970 56.287 -0.341 0.000 0.952 73 K CB -0.337 32.139 32.500 -0.040 0.000 0.753 73 K HN 0.783 nan 8.250 nan 0.000 0.466 74 G N -0.125 108.540 108.800 -0.225 0.000 2.805 74 G HA2 0.009 3.968 3.960 -0.001 0.000 0.214 74 G HA3 0.009 3.968 3.960 -0.001 0.000 0.214 74 G C 1.444 176.220 174.900 -0.206 0.000 1.220 74 G CA -0.166 44.819 45.100 -0.192 0.000 0.854 74 G HN 0.112 nan 8.290 nan 0.000 0.623 75 I N 1.569 121.998 120.570 -0.236 0.000 2.248 75 I HA -0.158 4.012 4.170 -0.001 0.000 0.248 75 I C 1.486 177.532 176.117 -0.117 0.000 1.107 75 I CA 1.339 62.517 61.300 -0.202 0.000 1.373 75 I CB -0.026 37.785 38.000 -0.316 0.000 1.055 75 I HN 0.104 nan 8.210 nan 0.000 0.418 76 D N 0.396 120.703 120.400 -0.155 0.000 2.339 76 D HA 0.127 4.767 4.640 -0.001 0.000 0.217 76 D C 1.837 178.137 176.300 -0.000 0.000 1.050 76 D CA 0.489 54.440 54.000 -0.082 0.000 0.856 76 D CB 0.425 41.157 40.800 -0.113 0.000 0.922 76 D HN 0.272 nan 8.370 nan 0.000 0.518 77 A N 0.223 122.981 122.820 -0.104 0.000 2.208 77 A HA 0.107 4.426 4.320 -0.001 0.000 0.209 77 A C 0.959 178.588 177.584 0.074 0.000 1.161 77 A CA -0.046 52.037 52.037 0.076 0.000 0.782 77 A CB -0.215 18.785 19.000 0.000 0.000 0.816 77 A HN 0.111 nan 8.150 nan 0.000 0.477 78 L N 1.109 122.356 121.223 0.042 0.000 2.410 78 L HA 0.180 4.520 4.340 -0.001 0.000 0.273 78 L C -0.997 175.934 176.870 0.103 0.000 1.144 78 L CA -1.113 53.771 54.840 0.073 0.000 0.863 78 L CB 0.739 42.824 42.059 0.042 0.000 1.140 78 L HN 0.146 nan 8.230 nan 0.000 0.463 79 P HA -0.037 nan 4.420 nan 0.000 0.224 79 P C 0.060 177.402 177.300 0.071 0.000 1.157 79 P CA 0.620 63.784 63.100 0.108 0.000 0.799 79 P CB 0.574 32.350 31.700 0.126 0.000 0.809 80 L N 1.459 122.717 121.223 0.060 0.000 2.272 80 L HA 0.382 4.722 4.340 -0.001 0.000 0.289 80 L C 0.534 177.417 176.870 0.022 0.000 1.032 80 L CA -0.142 54.716 54.840 0.031 0.000 0.810 80 L CB 0.760 42.828 42.059 0.015 0.000 1.205 80 L HN -0.011 nan 8.230 nan 0.000 0.422 81 T N 0.056 114.620 114.554 0.018 0.000 2.906 81 T HA 0.969 5.318 4.350 -0.001 0.000 0.295 81 T C -0.100 174.605 174.700 0.008 0.000 1.061 81 T CA -0.576 61.528 62.100 0.007 0.000 1.000 81 T CB 2.481 71.360 68.868 0.018 0.000 1.103 81 T HN 0.715 nan 8.240 nan 0.000 0.486 82 G N 0.317 109.114 108.800 -0.005 0.000 2.782 82 G HA2 0.619 4.579 3.960 -0.001 0.000 0.304 82 G HA3 0.619 4.579 3.960 -0.001 0.000 0.304 82 G C -2.114 172.796 174.900 0.017 0.000 1.315 82 G CA -0.930 44.180 45.100 0.015 0.000 0.791 82 G HN 0.728 nan 8.290 nan 0.000 0.519 83 Q N -0.454 119.383 119.800 0.061 0.000 2.323 83 Q HA 0.579 4.919 4.340 -0.001 0.000 0.271 83 Q C -1.420 174.711 176.000 0.219 0.000 1.048 83 Q CA -0.787 55.082 55.803 0.110 0.000 0.792 83 Q CB 2.530 31.332 28.738 0.108 0.000 1.280 83 Q HN 0.709 nan 8.270 nan 0.000 0.441 84 Y N -1.205 119.151 120.300 0.094 0.000 2.536 84 Y HA 0.856 5.406 4.550 -0.001 0.000 0.347 84 Y C -0.560 175.398 175.900 0.096 0.000 1.000 84 Y CA -1.902 56.258 58.100 0.101 0.000 1.051 84 Y CB 0.555 39.081 38.460 0.110 0.000 1.259 84 Y HN 0.557 nan 8.280 nan 0.000 0.468 85 T N -0.085 114.489 114.554 0.033 0.000 2.907 85 T HA 0.483 4.833 4.350 -0.001 0.000 0.284 85 T C -0.614 173.870 174.700 -0.360 0.000 1.004 85 T CA -0.303 61.702 62.100 -0.159 0.000 1.063 85 T CB 0.696 69.592 68.868 0.047 0.000 0.992 85 T HN 0.955 nan 8.240 nan 0.000 0.483 86 H N -0.608 118.395 119.070 -0.112 0.000 2.665 86 H HA 0.299 4.855 4.556 -0.001 0.000 0.248 86 H C -0.318 174.939 175.328 -0.117 0.000 1.175 86 H CA -1.230 54.690 56.048 -0.213 0.000 0.952 86 H CB -1.411 28.272 29.762 -0.131 0.000 1.883 86 H HN 0.728 nan 8.280 nan 0.000 0.623 87 Y N 0.562 120.830 120.300 -0.054 0.000 2.683 87 Y HA 0.484 5.033 4.550 -0.001 0.000 0.340 87 Y C 0.433 176.318 175.900 -0.026 0.000 1.245 87 Y CA -0.705 57.390 58.100 -0.009 0.000 1.485 87 Y CB 0.385 38.821 38.460 -0.040 0.000 1.328 87 Y HN 0.340 nan 8.280 nan 0.000 0.603 88 A N 4.138 127.012 122.820 0.090 0.000 2.517 88 A HA 0.841 5.160 4.320 -0.001 0.000 0.280 88 A C -0.880 176.736 177.584 0.054 0.000 1.353 88 A CA -1.109 50.932 52.037 0.007 0.000 0.907 88 A CB 0.583 19.582 19.000 -0.001 0.000 1.495 88 A HN 0.827 nan 8.150 nan 0.000 0.506 89 L N 0.278 121.514 121.223 0.022 0.000 2.354 89 L HA 0.380 4.720 4.340 -0.001 0.000 0.264 89 L C -0.040 176.841 176.870 0.018 0.000 1.008 89 L CA -0.866 53.983 54.840 0.016 0.000 0.819 89 L CB 1.723 43.793 42.059 0.017 0.000 1.339 89 L HN 0.786 nan 8.230 nan 0.000 0.420 90 N N 2.003 120.692 118.700 -0.019 0.000 2.442 90 N HA 0.018 4.757 4.740 -0.001 0.000 0.265 90 N C 0.563 176.058 175.510 -0.026 0.000 1.138 90 N CA 0.092 53.131 53.050 -0.019 0.000 0.956 90 N CB 1.471 39.933 38.487 -0.041 0.000 1.067 90 N HN 0.663 nan 8.380 nan 0.000 0.474 91 K N 3.980 124.353 120.400 -0.044 0.000 2.063 91 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 91 K C 1.701 178.219 176.600 -0.136 0.000 1.048 91 K CA 1.371 57.566 56.287 -0.154 0.000 0.928 91 K CB 0.106 32.357 32.500 -0.415 0.000 0.713 91 K HN 0.549 nan 8.250 nan 0.000 0.442 92 K N -0.263 120.075 120.400 -0.103 0.000 1.991 92 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 92 K C 2.013 178.586 176.600 -0.045 0.000 1.045 92 K CA 1.936 58.180 56.287 -0.073 0.000 0.937 92 K CB -0.133 32.332 32.500 -0.059 0.000 0.720 92 K HN 0.336 nan 8.250 nan 0.000 0.438 93 T N -3.522 111.010 114.554 -0.038 0.000 3.067 93 T HA 0.166 4.515 4.350 -0.001 0.000 0.257 93 T C 1.356 176.043 174.700 -0.021 0.000 1.105 93 T CA 0.769 62.855 62.100 -0.024 0.000 1.104 93 T CB 0.257 69.111 68.868 -0.023 0.000 0.925 93 T HN 0.461 nan 8.240 nan 0.000 0.498 94 G N 1.305 110.086 108.800 -0.032 0.000 2.184 94 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.264 94 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.264 94 G C 0.053 174.939 174.900 -0.024 0.000 0.975 94 G CA 0.448 45.533 45.100 -0.026 0.000 0.642 94 G HN 0.696 nan 8.290 nan 0.000 0.536 95 K N 0.643 121.019 120.400 -0.040 0.000 2.098 95 K HA 0.493 4.812 4.320 -0.001 0.000 0.244 95 K C -2.322 174.207 176.600 -0.118 0.000 1.014 95 K CA -1.936 54.311 56.287 -0.066 0.000 0.917 95 K CB 0.703 33.165 32.500 -0.064 0.000 1.072 95 K HN 0.001 nan 8.250 nan 0.000 0.477 96 P HA -0.017 nan 4.420 nan 0.000 0.271 96 P C -1.230 175.755 177.300 -0.525 0.000 1.218 96 P CA 0.098 62.988 63.100 -0.350 0.000 0.780 96 P CB 0.495 31.807 31.700 -0.646 0.000 0.901 97 D N 1.651 121.844 120.400 -0.345 0.000 2.453 97 D HA 0.132 4.772 4.640 -0.001 0.000 0.238 97 D C 0.211 176.386 176.300 -0.208 0.000 1.088 97 D CA -0.487 53.359 54.000 -0.257 0.000 0.854 97 D CB 0.420 41.178 40.800 -0.070 0.000 1.076 97 D HN 0.253 nan 8.370 nan 0.000 0.533 98 Y N 1.529 121.866 120.300 0.063 0.000 2.483 98 Y HA -0.016 4.534 4.550 -0.000 0.000 0.291 98 Y C 1.024 176.989 175.900 0.108 0.000 1.143 98 Y CA 0.401 58.547 58.100 0.075 0.000 1.289 98 Y CB 0.150 38.625 38.460 0.024 0.000 0.983 98 Y HN 0.138 nan 8.280 nan 0.000 0.556 99 V N 0.292 120.317 119.914 0.186 0.000 2.376 99 V HA 0.202 4.322 4.120 -0.001 0.000 0.287 99 V C 0.223 176.364 176.094 0.079 0.000 1.015 99 V CA -1.028 61.361 62.300 0.150 0.000 0.834 99 V CB 1.352 33.236 31.823 0.103 0.000 1.001 99 V HN 0.049 nan 8.190 nan 0.000 0.428 100 T N 3.416 118.030 114.554 0.099 0.000 2.828 100 T HA 0.287 4.637 4.350 -0.001 0.000 0.290 100 T C -0.120 174.515 174.700 -0.109 0.000 1.019 100 T CA -0.410 61.704 62.100 0.024 0.000 1.031 100 T CB 0.852 69.772 68.868 0.087 0.000 1.001 100 T HN 0.932 nan 8.240 nan 0.000 0.531 101 D N 0.912 121.253 120.400 -0.099 0.000 2.549 101 D HA 0.314 4.954 4.640 -0.001 0.000 0.270 101 D C 0.949 177.217 176.300 -0.053 0.000 1.181 101 D CA -0.605 53.312 54.000 -0.140 0.000 1.070 101 D CB 0.567 41.321 40.800 -0.078 0.000 1.154 101 D HN 0.421 nan 8.370 nan 0.000 0.602 102 S N -0.714 115.002 115.700 0.026 0.000 2.428 102 S HA 0.037 4.506 4.470 -0.001 0.000 0.230 102 S C 1.840 176.437 174.600 -0.005 0.000 1.014 102 S CA 0.771 59.051 58.200 0.134 0.000 0.957 102 S CB -0.322 62.991 63.200 0.188 0.000 0.784 102 S HN 0.644 nan 8.310 nan 0.000 0.499 103 A N 1.976 124.760 122.820 -0.059 0.000 1.854 103 A HA 0.243 4.562 4.320 -0.001 0.000 0.214 103 A C 2.393 179.850 177.584 -0.211 0.000 1.192 103 A CA 1.457 53.412 52.037 -0.136 0.000 0.611 103 A CB -1.217 17.709 19.000 -0.123 0.000 0.832 103 A HN 0.498 nan 8.150 nan 0.000 0.442 104 A N 0.399 123.104 122.820 -0.192 0.000 1.933 104 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 104 A C 2.475 179.928 177.584 -0.218 0.000 1.175 104 A CA 2.422 54.326 52.037 -0.222 0.000 0.628 104 A CB -0.922 17.976 19.000 -0.170 0.000 0.814 104 A HN 0.868 nan 8.150 nan 0.000 0.444 105 S N 0.199 115.804 115.700 -0.158 0.000 2.371 105 S HA 0.094 4.564 4.470 -0.001 0.000 0.224 105 S C 2.138 176.455 174.600 -0.471 0.000 1.029 105 S CA 1.112 59.230 58.200 -0.136 0.000 0.978 105 S CB -0.712 62.541 63.200 0.089 0.000 0.833 105 S HN 0.841 nan 8.310 nan 0.000 0.466 106 A N 1.870 124.238 122.820 -0.753 0.000 1.898 106 A HA -0.024 4.296 4.320 -0.001 0.000 0.216 106 A C 2.395 179.292 177.584 -1.146 0.000 1.181 106 A CA 1.988 53.078 52.037 -1.579 0.000 0.620 106 A CB -1.640 16.879 19.000 -0.801 0.000 0.819 106 A HN 0.512 nan 8.150 nan 0.000 0.442 107 T N 0.254 114.435 114.554 -0.623 0.000 2.759 107 T HA -0.053 4.296 4.350 -0.001 0.000 0.269 107 T C 2.191 176.637 174.700 -0.425 0.000 1.042 107 T CA 1.575 63.406 62.100 -0.449 0.000 1.140 107 T CB -0.426 68.241 68.868 -0.334 0.000 0.864 107 T HN 0.605 nan 8.240 nan 0.000 0.455 108 A N 1.469 124.058 122.820 -0.383 0.000 1.858 108 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 108 A C 2.152 179.662 177.584 -0.123 0.000 1.190 108 A CA 1.949 53.841 52.037 -0.243 0.000 0.617 108 A CB -1.176 17.721 19.000 -0.171 0.000 0.827 108 A HN 0.852 nan 8.150 nan 0.000 0.443 109 W N 1.260 122.563 121.300 0.006 0.000 2.467 109 W HA -0.013 4.647 4.660 -0.000 0.000 0.275 109 W C 1.899 178.503 176.519 0.142 0.000 1.239 109 W CA 1.424 58.833 57.345 0.106 0.000 1.266 109 W CB -1.045 28.509 29.460 0.157 0.000 1.112 109 W HN 0.360 nan 8.180 nan 0.000 0.576 110 S N -0.304 115.248 115.700 -0.246 0.000 2.496 110 S HA -0.008 4.462 4.470 -0.001 0.000 0.224 110 S C 1.464 176.033 174.600 -0.051 0.000 0.996 110 S CA 1.066 59.256 58.200 -0.017 0.000 0.927 110 S CB -0.909 62.169 63.200 -0.202 0.000 0.774 110 S HN 0.405 nan 8.310 nan 0.000 0.524 111 T N -4.452 109.859 114.554 -0.406 0.000 2.986 111 T HA 0.542 4.892 4.350 -0.001 0.000 0.264 111 T C 1.510 175.257 174.700 -1.588 0.000 0.964 111 T CA 0.603 62.196 62.100 -0.846 0.000 0.895 111 T CB 0.137 68.748 68.868 -0.428 0.000 1.163 111 T HN 1.155 nan 8.240 nan 0.000 0.517 112 G N 0.819 108.995 108.800 -1.041 0.000 2.159 112 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.256 112 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.256 112 G C 0.022 174.772 174.900 -0.250 0.000 0.977 112 G CA 0.121 44.865 45.100 -0.593 0.000 0.652 112 G HN 1.153 nan 8.290 nan 0.000 0.531 113 V N 0.700 120.399 119.914 -0.358 0.000 2.656 113 V HA 0.686 4.806 4.120 -0.001 0.000 0.307 113 V C 0.114 176.060 176.094 -0.247 0.000 1.051 113 V CA -1.291 60.831 62.300 -0.297 0.000 0.893 113 V CB 1.625 33.140 31.823 -0.514 0.000 0.999 113 V HN 0.191 nan 8.190 nan 0.000 0.426 114 K N 2.942 123.232 120.400 -0.184 0.000 2.276 114 K HA 0.441 4.761 4.320 -0.001 0.000 0.259 114 K C -0.040 176.466 176.600 -0.157 0.000 1.001 114 K CA 0.084 56.266 56.287 -0.175 0.000 0.927 114 K CB 1.367 33.784 32.500 -0.138 0.000 0.969 114 K HN 0.873 nan 8.250 nan 0.000 0.490 115 T N -0.121 114.342 114.554 -0.152 0.000 2.645 115 T HA 0.458 4.807 4.350 -0.001 0.000 0.300 115 T C -1.468 173.179 174.700 -0.088 0.000 1.210 115 T CA -0.714 61.306 62.100 -0.134 0.000 1.034 115 T CB 0.336 69.061 68.868 -0.238 0.000 1.537 115 T HN 0.415 nan 8.240 nan 0.000 0.492 116 Y N 0.691 120.939 120.300 -0.087 0.000 2.354 116 Y HA 0.707 5.257 4.550 -0.001 0.000 0.322 116 Y C 0.395 176.258 175.900 -0.061 0.000 1.253 116 Y CA -1.415 56.643 58.100 -0.070 0.000 1.272 116 Y CB 0.004 38.425 38.460 -0.065 0.000 1.255 116 Y HN 0.339 nan 8.280 nan 0.000 0.500 117 N N 0.817 119.555 118.700 0.062 0.000 2.454 117 N HA 0.305 5.044 4.740 -0.001 0.000 0.260 117 N C 1.040 176.534 175.510 -0.026 0.000 1.218 117 N CA 1.299 54.335 53.050 -0.024 0.000 0.904 117 N CB 0.895 39.390 38.487 0.013 0.000 1.065 117 N HN 1.104 nan 8.380 nan 0.000 0.462 118 G N -0.281 108.447 108.800 -0.120 0.000 2.213 118 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.236 118 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.236 118 G C 0.205 174.975 174.900 -0.216 0.000 0.991 118 G CA 0.165 45.211 45.100 -0.089 0.000 0.629 118 G HN 0.900 nan 8.290 nan 0.000 0.517 119 A N 0.141 122.627 122.820 -0.557 0.000 2.322 119 A HA 0.813 5.133 4.320 -0.001 0.000 0.269 119 A C -0.053 177.325 177.584 -0.343 0.000 1.094 119 A CA 0.013 51.686 52.037 -0.608 0.000 0.807 119 A CB 0.680 18.966 19.000 -1.191 0.000 1.047 119 A HN 0.900 nan 8.150 nan 0.000 0.487 120 L N 1.523 122.614 121.223 -0.221 0.000 2.404 120 L HA 0.529 4.869 4.340 -0.001 0.000 0.272 120 L C 1.063 177.848 176.870 -0.142 0.000 0.980 120 L CA 0.163 54.890 54.840 -0.188 0.000 0.836 120 L CB 1.786 43.755 42.059 -0.149 0.000 1.238 120 L HN 1.246 nan 8.230 nan 0.000 0.408 121 G N 2.791 111.499 108.800 -0.153 0.000 2.166 121 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 121 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 121 G C -0.071 174.949 174.900 0.201 0.000 0.986 121 G CA 0.522 45.619 45.100 -0.005 0.000 0.683 121 G HN 0.696 nan 8.290 nan 0.000 0.527 122 V N -2.592 117.361 119.914 0.065 0.000 2.962 122 V HA 0.871 4.990 4.120 -0.001 0.000 0.313 122 V C 0.084 176.225 176.094 0.077 0.000 1.099 122 V CA -0.520 61.854 62.300 0.123 0.000 0.971 122 V CB 2.129 34.019 31.823 0.112 0.000 1.028 122 V HN 0.366 nan 8.190 nan 0.000 0.430 123 D N 2.321 122.822 120.400 0.168 0.000 2.507 123 D HA 0.274 4.914 4.640 -0.001 0.000 0.280 123 D C 1.381 177.743 176.300 0.103 0.000 1.219 123 D CA -0.172 53.872 54.000 0.073 0.000 1.085 123 D CB 0.492 41.345 40.800 0.089 0.000 1.134 123 D HN 0.772 nan 8.370 nan 0.000 0.583 124 I N -2.929 117.625 120.570 -0.027 0.000 2.700 124 I HA -0.136 4.034 4.170 -0.001 0.000 0.261 124 I C 0.945 176.947 176.117 -0.191 0.000 1.219 124 I CA 0.937 62.210 61.300 -0.045 0.000 1.463 124 I CB -0.613 37.263 38.000 -0.206 0.000 1.092 124 I HN 0.222 nan 8.210 nan 0.000 0.452 125 H N 1.889 121.020 119.070 0.102 0.000 2.539 125 H HA 0.210 4.766 4.556 -0.001 0.000 0.269 125 H C 0.199 175.568 175.328 0.068 0.000 0.980 125 H CA 0.335 56.417 56.048 0.057 0.000 1.152 125 H CB -0.075 29.715 29.762 0.048 0.000 1.407 125 H HN 0.546 nan 8.280 nan 0.000 0.564 126 E N 0.113 120.421 120.200 0.182 0.000 3.181 126 E HA -0.189 4.161 4.350 -0.001 0.000 0.293 126 E C 0.306 176.977 176.600 0.118 0.000 0.936 126 E CA 0.351 56.851 56.400 0.167 0.000 0.975 126 E CB -1.027 28.750 29.700 0.129 0.000 1.496 126 E HN 0.382 nan 8.360 nan 0.000 0.429 127 K N 1.746 122.224 120.400 0.130 0.000 2.205 127 K HA 0.132 4.452 4.320 -0.001 0.000 0.279 127 K C -0.294 176.290 176.600 -0.027 0.000 1.027 127 K CA -0.520 55.781 56.287 0.023 0.000 0.932 127 K CB 0.745 33.248 32.500 0.005 0.000 1.032 127 K HN -0.127 nan 8.250 nan 0.000 0.466 128 D N 2.757 123.068 120.400 -0.149 0.000 2.382 128 D HA 0.142 4.781 4.640 -0.001 0.000 0.245 128 D C -0.290 175.801 176.300 -0.348 0.000 1.120 128 D CA 0.377 54.255 54.000 -0.204 0.000 0.890 128 D CB 0.585 41.135 40.800 -0.417 0.000 1.201 128 D HN 0.447 nan 8.370 nan 0.000 0.433 129 H N 1.045 120.067 119.070 -0.080 0.000 2.667 129 H HA 0.268 4.824 4.556 -0.000 0.000 0.353 129 H C -2.238 173.092 175.328 0.003 0.000 1.072 129 H CA -1.527 54.481 56.048 -0.066 0.000 1.214 129 H CB 2.337 32.043 29.762 -0.093 0.000 1.600 129 H HN 0.167 nan 8.280 nan 0.000 0.527 130 P HA -0.047 nan 4.420 nan 0.000 0.268 130 P C 0.300 177.682 177.300 0.137 0.000 1.205 130 P CA -0.043 63.132 63.100 0.124 0.000 0.771 130 P CB 0.826 32.571 31.700 0.076 0.000 0.858 131 T N -0.464 114.175 114.554 0.142 0.000 2.881 131 T HA 0.204 4.553 4.350 -0.001 0.000 0.278 131 T C 1.268 176.028 174.700 0.101 0.000 0.982 131 T CA -0.687 61.466 62.100 0.089 0.000 0.989 131 T CB 0.563 69.434 68.868 0.006 0.000 1.058 131 T HN 0.205 nan 8.240 nan 0.000 0.529 132 I N 0.821 121.440 120.570 0.081 0.000 2.454 132 I HA -0.005 4.164 4.170 -0.001 0.000 0.254 132 I C 2.016 177.896 176.117 -0.395 0.000 1.156 132 I CA 1.123 62.310 61.300 -0.188 0.000 1.433 132 I CB -0.455 37.331 38.000 -0.356 0.000 1.082 132 I HN 0.769 nan 8.210 nan 0.000 0.432 133 L N -0.062 120.975 121.223 -0.311 0.000 2.072 133 L HA -0.161 4.179 4.340 -0.001 0.000 0.205 133 L C 2.349 179.192 176.870 -0.046 0.000 1.079 133 L CA 1.477 56.207 54.840 -0.183 0.000 0.752 133 L CB -0.426 41.642 42.059 0.016 0.000 0.906 133 L HN 0.221 nan 8.230 nan 0.000 0.436 134 E N -0.420 119.777 120.200 -0.005 0.000 2.110 134 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 134 E C 2.176 178.785 176.600 0.015 0.000 0.988 134 E CA 1.661 58.081 56.400 0.033 0.000 0.804 134 E CB -0.151 29.594 29.700 0.075 0.000 0.745 134 E HN 0.553 nan 8.360 nan 0.000 0.458 135 M N 0.269 119.864 119.600 -0.009 0.000 2.132 135 M HA -0.097 4.383 4.480 -0.001 0.000 0.263 135 M C 2.483 178.761 176.300 -0.036 0.000 1.065 135 M CA 1.317 56.605 55.300 -0.019 0.000 1.122 135 M CB -0.125 32.457 32.600 -0.029 0.000 1.365 135 M HN 0.127 nan 8.290 nan 0.000 0.411 136 A N 0.438 123.218 122.820 -0.067 0.000 1.902 136 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 136 A C 2.116 179.716 177.584 0.026 0.000 1.181 136 A CA 1.983 54.006 52.037 -0.023 0.000 0.623 136 A CB -0.626 18.368 19.000 -0.011 0.000 0.818 136 A HN 0.445 nan 8.150 nan 0.000 0.443 137 K N -0.256 120.163 120.400 0.033 0.000 2.057 137 K HA -0.063 4.257 4.320 -0.001 0.000 0.207 137 K C 2.071 178.690 176.600 0.032 0.000 1.049 137 K CA 1.251 57.566 56.287 0.046 0.000 0.931 137 K CB -0.346 32.184 32.500 0.050 0.000 0.714 137 K HN 0.342 nan 8.250 nan 0.000 0.440 138 A N 0.656 123.490 122.820 0.023 0.000 2.019 138 A HA -0.053 4.267 4.320 -0.001 0.000 0.219 138 A C 2.095 179.689 177.584 0.017 0.000 1.164 138 A CA 1.707 53.756 52.037 0.020 0.000 0.644 138 A CB -0.552 18.458 19.000 0.017 0.000 0.805 138 A HN 0.462 nan 8.150 nan 0.000 0.449 139 A N -1.952 120.877 122.820 0.014 0.000 2.251 139 A HA 0.433 4.752 4.320 -0.001 0.000 0.209 139 A C 1.654 179.251 177.584 0.022 0.000 1.187 139 A CA 1.094 53.139 52.037 0.013 0.000 0.823 139 A CB -0.797 18.205 19.000 0.003 0.000 0.846 139 A HN 1.842 nan 8.150 nan 0.000 0.486 140 G N -1.699 107.118 108.800 0.030 0.000 2.132 140 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.234 140 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.234 140 G C -0.152 174.781 174.900 0.054 0.000 0.989 140 G CA 0.223 45.345 45.100 0.037 0.000 0.676 140 G HN 0.322 nan 8.290 nan 0.000 0.522 141 L N 0.778 122.042 121.223 0.068 0.000 2.399 141 L HA 0.843 5.183 4.340 -0.001 0.000 0.265 141 L C 1.074 178.020 176.870 0.127 0.000 1.089 141 L CA 0.200 55.104 54.840 0.106 0.000 0.802 141 L CB 1.143 43.275 42.059 0.122 0.000 1.180 141 L HN 0.475 nan 8.230 nan 0.000 0.454 142 A N 0.270 123.191 122.820 0.169 0.000 2.304 142 A HA 0.713 5.033 4.320 -0.001 0.000 0.271 142 A C -0.186 177.525 177.584 0.212 0.000 1.091 142 A CA 0.060 52.184 52.037 0.146 0.000 0.812 142 A CB 0.251 19.315 19.000 0.107 0.000 1.056 142 A HN 0.758 nan 8.150 nan 0.000 0.489 143 T N -1.696 112.957 114.554 0.164 0.000 2.933 143 T HA 0.731 5.081 4.350 -0.001 0.000 0.305 143 T C -0.363 174.422 174.700 0.141 0.000 1.092 143 T CA -0.015 62.222 62.100 0.229 0.000 1.008 143 T CB 1.646 70.652 68.868 0.230 0.000 1.102 143 T HN 1.692 nan 8.240 nan 0.000 0.469 144 G N 0.848 109.732 108.800 0.139 0.000 2.659 144 G HA2 0.602 4.562 3.960 -0.001 0.000 0.296 144 G HA3 0.602 4.562 3.960 -0.001 0.000 0.296 144 G C -1.790 173.153 174.900 0.072 0.000 1.369 144 G CA -0.820 44.313 45.100 0.054 0.000 0.937 144 G HN 0.786 nan 8.290 nan 0.000 0.485 145 N N 0.438 119.176 118.700 0.064 0.000 2.549 145 N HA 0.510 5.249 4.740 -0.001 0.000 0.281 145 N C -1.400 174.137 175.510 0.045 0.000 1.084 145 N CA -0.258 52.839 53.050 0.079 0.000 0.862 145 N CB 2.036 40.584 38.487 0.102 0.000 1.333 145 N HN 0.280 nan 8.380 nan 0.000 0.523 146 V N 1.512 121.442 119.914 0.026 0.000 2.604 146 V HA 0.781 4.901 4.120 -0.001 0.000 0.305 146 V C -0.319 175.788 176.094 0.021 0.000 1.043 146 V CA -0.557 61.754 62.300 0.019 0.000 0.888 146 V CB 1.628 33.443 31.823 -0.014 0.000 0.995 146 V HN 0.696 nan 8.190 nan 0.000 0.429 147 S N 1.850 117.570 115.700 0.033 0.000 2.547 147 S HA 0.410 4.880 4.470 -0.001 0.000 0.270 147 S C 0.554 175.173 174.600 0.031 0.000 1.150 147 S CA 0.230 58.447 58.200 0.027 0.000 0.850 147 S CB 2.169 65.392 63.200 0.040 0.000 1.118 147 S HN 1.005 nan 8.310 nan 0.000 0.461 148 T N 0.623 115.185 114.554 0.014 0.000 3.129 148 T HA 0.550 4.899 4.350 -0.001 0.000 0.251 148 T C 0.807 175.525 174.700 0.031 0.000 1.117 148 T CA 0.437 62.546 62.100 0.015 0.000 1.034 148 T CB -0.090 68.768 68.868 -0.016 0.000 0.968 148 T HN 0.855 nan 8.240 nan 0.000 0.526 149 A N 1.334 124.176 122.820 0.036 0.000 2.274 149 A HA 0.597 4.917 4.320 -0.001 0.000 0.297 149 A C -0.012 177.595 177.584 0.039 0.000 1.191 149 A CA -0.928 51.135 52.037 0.043 0.000 0.889 149 A CB 0.451 19.481 19.000 0.050 0.000 1.294 149 A HN 0.530 nan 8.150 nan 0.000 0.506 150 E N -0.348 119.873 120.200 0.035 0.000 2.392 150 E HA 0.092 4.442 4.350 -0.001 0.000 0.264 150 E C 0.121 176.696 176.600 -0.041 0.000 1.024 150 E CA -0.566 55.840 56.400 0.010 0.000 0.903 150 E CB 0.340 30.046 29.700 0.011 0.000 0.963 150 E HN 0.392 nan 8.360 nan 0.000 0.432 151 L N 2.468 123.672 121.223 -0.031 0.000 2.456 151 L HA -0.140 4.200 4.340 -0.001 0.000 0.224 151 L C 1.617 178.401 176.870 -0.143 0.000 1.148 151 L CA 1.600 56.416 54.840 -0.040 0.000 0.825 151 L CB -0.792 41.284 42.059 0.028 0.000 0.937 151 L HN 0.534 nan 8.230 nan 0.000 0.450 152 Q N -1.277 118.336 119.800 -0.312 0.000 2.425 152 Q HA 0.003 4.342 4.340 -0.001 0.000 0.204 152 Q C 0.525 176.166 176.000 -0.598 0.000 0.933 152 Q CA -0.049 55.392 55.803 -0.603 0.000 0.939 152 Q CB 0.004 28.020 28.738 -1.204 0.000 1.044 152 Q HN 0.311 nan 8.270 nan 0.000 0.513 153 D N -0.620 119.589 120.400 -0.319 0.000 2.362 153 D HA 0.122 4.762 4.640 -0.001 0.000 0.238 153 D C 0.987 177.254 176.300 -0.054 0.000 1.212 153 D CA 0.596 54.537 54.000 -0.098 0.000 0.902 153 D CB 0.796 41.602 40.800 0.011 0.000 1.180 153 D HN 0.120 nan 8.370 nan 0.000 0.445 154 A N 1.688 124.515 122.820 0.012 0.000 1.892 154 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 154 A C 2.097 179.671 177.584 -0.018 0.000 1.188 154 A CA 2.573 54.604 52.037 -0.011 0.000 0.631 154 A CB -1.104 17.900 19.000 0.007 0.000 0.822 154 A HN 0.715 nan 8.150 nan 0.000 0.447 155 T N 0.361 114.945 114.554 0.049 0.000 2.643 155 T HA -0.079 4.271 4.350 -0.001 0.000 0.264 155 T C -0.126 174.639 174.700 0.107 0.000 1.045 155 T CA 1.603 63.773 62.100 0.118 0.000 1.155 155 T CB -1.278 67.720 68.868 0.217 0.000 0.863 155 T HN 0.540 nan 8.240 nan 0.000 0.420 156 P HA 0.135 nan 4.420 nan 0.000 0.220 156 P C 1.477 178.782 177.300 0.009 0.000 1.152 156 P CA 1.085 64.222 63.100 0.063 0.000 0.812 156 P CB -0.150 31.573 31.700 0.039 0.000 0.792 157 A N 1.138 123.930 122.820 -0.046 0.000 1.902 157 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 157 A C 2.493 180.005 177.584 -0.120 0.000 1.181 157 A CA 1.998 53.978 52.037 -0.095 0.000 0.623 157 A CB -1.583 17.340 19.000 -0.128 0.000 0.818 157 A HN 0.210 nan 8.150 nan 0.000 0.443 158 A N -1.007 121.735 122.820 -0.130 0.000 2.076 158 A HA -0.029 4.290 4.320 -0.001 0.000 0.220 158 A C 1.859 179.336 177.584 -0.179 0.000 1.160 158 A CA 1.588 53.506 52.037 -0.198 0.000 0.653 158 A CB -0.396 18.442 19.000 -0.268 0.000 0.801 158 A HN 0.394 nan 8.150 nan 0.000 0.455 159 L N -1.000 120.178 121.223 -0.075 0.000 2.313 159 L HA -0.010 4.330 4.340 -0.001 0.000 0.214 159 L C 1.947 178.781 176.870 -0.060 0.000 1.119 159 L CA 1.788 56.618 54.840 -0.016 0.000 0.809 159 L CB 0.311 42.439 42.059 0.115 0.000 0.933 159 L HN 0.490 nan 8.230 nan 0.000 0.449 160 V N -5.621 114.229 119.914 -0.107 0.000 3.382 160 V HA 0.695 4.815 4.120 -0.001 0.000 0.296 160 V C 0.411 176.397 176.094 -0.180 0.000 1.529 160 V CA 0.101 62.344 62.300 -0.096 0.000 1.048 160 V CB -0.026 31.786 31.823 -0.018 0.000 0.878 160 V HN 0.060 nan 8.190 nan 0.000 0.442 161 A N 0.160 122.799 122.820 -0.301 0.000 2.413 161 A HA 0.895 5.215 4.320 -0.001 0.000 0.307 161 A C -1.032 176.264 177.584 -0.480 0.000 1.087 161 A CA -0.506 51.369 52.037 -0.270 0.000 0.750 161 A CB 1.203 20.114 19.000 -0.148 0.000 1.296 161 A HN 0.521 nan 8.150 nan 0.000 0.423 162 H N 1.064 120.115 119.070 -0.032 0.000 3.092 162 H HA 0.503 5.058 4.556 -0.001 0.000 0.308 162 H C -1.068 174.249 175.328 -0.019 0.000 1.047 162 H CA -0.261 55.769 56.048 -0.031 0.000 1.466 162 H CB 1.218 30.967 29.762 -0.022 0.000 1.597 162 H HN 0.767 nan 8.280 nan 0.000 0.512 163 V N -0.130 119.817 119.914 0.055 0.000 3.087 163 V HA 0.343 4.463 4.120 -0.001 0.000 0.306 163 V C 1.136 177.257 176.094 0.044 0.000 1.187 163 V CA -0.795 61.533 62.300 0.048 0.000 0.999 163 V CB 1.848 33.686 31.823 0.027 0.000 1.049 163 V HN 0.659 nan 8.190 nan 0.000 0.431 164 T N -1.366 113.237 114.554 0.081 0.000 3.072 164 T HA 0.127 4.477 4.350 -0.001 0.000 0.266 164 T C 0.778 175.565 174.700 0.145 0.000 1.127 164 T CA 1.076 63.267 62.100 0.151 0.000 1.107 164 T CB -0.134 68.828 68.868 0.156 0.000 0.910 164 T HN 1.295 nan 8.240 nan 0.000 0.513 165 S N 0.692 116.436 115.700 0.073 0.000 2.614 165 S HA 0.377 4.846 4.470 -0.001 0.000 0.275 165 S C 0.919 175.540 174.600 0.036 0.000 1.161 165 S CA -1.066 57.168 58.200 0.058 0.000 0.969 165 S CB 1.452 64.689 63.200 0.062 0.000 1.059 165 S HN 0.466 nan 8.310 nan 0.000 0.482 166 R N 3.484 123.997 120.500 0.022 0.000 2.241 166 R HA 0.018 4.357 4.340 -0.001 0.000 0.224 166 R C 0.914 177.299 176.300 0.141 0.000 1.101 166 R CA 1.126 57.258 56.100 0.054 0.000 0.995 166 R CB -0.392 29.927 30.300 0.033 0.000 0.870 166 R HN 0.511 nan 8.270 nan 0.000 0.463 167 K N 0.418 120.858 120.400 0.068 0.000 2.504 167 K HA 0.041 4.361 4.320 -0.001 0.000 0.195 167 K C 0.159 176.783 176.600 0.040 0.000 1.036 167 K CA 0.393 56.678 56.287 -0.002 0.000 0.984 167 K CB 0.167 32.631 32.500 -0.060 0.000 0.788 167 K HN 0.168 nan 8.250 nan 0.000 0.488 168 c N 2.333 121.000 118.600 0.113 0.000 2.861 168 c HA 0.150 4.720 4.570 -0.001 0.000 0.542 168 c C 1.321 175.516 174.090 0.174 0.000 1.074 168 c CA -0.923 55.466 56.329 0.100 0.000 1.232 168 c CB -2.157 40.386 42.510 0.055 0.000 1.433 168 c HN 0.365 nan 8.230 nan 0.000 0.606 169 Y N 1.792 122.061 120.300 -0.051 0.000 2.070 169 Y HA 0.064 4.614 4.550 -0.001 0.000 0.280 169 Y C 1.890 177.727 175.900 -0.105 0.000 1.148 169 Y CA 1.742 59.799 58.100 -0.072 0.000 1.125 169 Y CB -0.729 37.695 38.460 -0.060 0.000 0.975 169 Y HN 0.535 nan 8.280 nan 0.000 0.492 170 G N -3.033 105.819 108.800 0.088 0.000 3.105 170 G HA2 0.376 4.336 3.960 -0.001 0.000 0.277 170 G HA3 0.376 4.336 3.960 -0.001 0.000 0.277 170 G C -2.143 172.752 174.900 -0.009 0.000 1.375 170 G CA -1.065 44.025 45.100 -0.018 0.000 0.962 170 G HN -0.198 nan 8.290 nan 0.000 0.541 171 P HA -0.161 nan 4.420 nan 0.000 0.216 171 P C 2.201 179.500 177.300 -0.002 0.000 1.157 171 P CA 2.641 65.736 63.100 -0.008 0.000 0.880 171 P CB 0.118 31.813 31.700 -0.007 0.000 0.791 172 S N -0.256 115.442 115.700 -0.003 0.000 2.356 172 S HA -0.149 4.321 4.470 -0.001 0.000 0.223 172 S C 2.161 176.756 174.600 -0.008 0.000 1.032 172 S CA 1.339 59.536 58.200 -0.005 0.000 1.005 172 S CB -1.513 61.682 63.200 -0.008 0.000 0.867 172 S HN 0.146 nan 8.310 nan 0.000 0.449 173 A N 1.953 124.768 122.820 -0.009 0.000 1.898 173 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 173 A C 2.388 179.970 177.584 -0.003 0.000 1.181 173 A CA 1.961 53.988 52.037 -0.017 0.000 0.620 173 A CB -1.542 17.441 19.000 -0.029 0.000 0.819 173 A HN 0.498 nan 8.150 nan 0.000 0.442 174 T N 0.018 114.577 114.554 0.009 0.000 2.684 174 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 174 T C 2.178 176.883 174.700 0.008 0.000 1.036 174 T CA 1.734 63.841 62.100 0.012 0.000 1.148 174 T CB -0.382 68.495 68.868 0.014 0.000 0.863 174 T HN 0.434 nan 8.240 nan 0.000 0.436 175 S N 0.396 116.098 115.700 0.004 0.000 2.419 175 S HA -0.109 4.360 4.470 -0.001 0.000 0.235 175 S C 2.021 176.622 174.600 0.001 0.000 1.019 175 S CA 1.106 59.308 58.200 0.003 0.000 0.982 175 S CB -0.147 63.054 63.200 0.002 0.000 0.789 175 S HN 0.579 nan 8.310 nan 0.000 0.490 176 E N -0.389 119.810 120.200 -0.002 0.000 2.244 176 E HA 0.063 4.413 4.350 -0.001 0.000 0.196 176 E C 1.592 178.190 176.600 -0.004 0.000 0.939 176 E CA 0.436 56.833 56.400 -0.005 0.000 0.884 176 E CB 0.190 29.884 29.700 -0.011 0.000 0.850 176 E HN 0.089 nan 8.360 nan 0.000 0.481 177 K N -0.765 119.634 120.400 -0.002 0.000 2.276 177 K HA 0.181 4.501 4.320 -0.001 0.000 0.198 177 K C 0.166 176.775 176.600 0.014 0.000 1.052 177 K CA 0.373 56.662 56.287 0.003 0.000 0.984 177 K CB 0.775 33.274 32.500 -0.001 0.000 0.836 177 K HN 0.012 nan 8.250 nan 0.000 0.490 178 c N 2.421 121.031 118.600 0.017 0.000 3.276 178 c HA 0.306 4.876 4.570 -0.001 0.000 0.226 178 c C -1.688 172.414 174.090 0.019 0.000 1.502 178 c CA -1.415 54.929 56.329 0.025 0.000 1.488 178 c CB 0.534 43.063 42.510 0.032 0.000 2.014 178 c HN 0.309 nan 8.230 nan 0.000 0.492 179 P HA -0.135 nan 4.420 nan 0.000 0.216 179 P C 1.624 178.932 177.300 0.012 0.000 1.150 179 P CA 1.910 65.016 63.100 0.010 0.000 0.837 179 P CB 0.169 31.873 31.700 0.006 0.000 0.786 180 G N -0.668 108.141 108.800 0.015 0.000 2.535 180 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.218 180 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.218 180 G C 1.243 176.154 174.900 0.019 0.000 1.122 180 G CA 0.552 45.662 45.100 0.015 0.000 0.769 180 G HN 0.374 nan 8.290 nan 0.000 0.549 181 N N -0.303 118.410 118.700 0.023 0.000 2.294 181 N HA 0.317 5.056 4.740 -0.001 0.000 0.186 181 N C 0.961 176.484 175.510 0.021 0.000 1.107 181 N CA 0.029 53.095 53.050 0.026 0.000 0.884 181 N CB 0.506 39.013 38.487 0.033 0.000 1.030 181 N HN 0.243 nan 8.380 nan 0.000 0.482 182 A N 0.923 123.753 122.820 0.017 0.000 2.548 182 A HA -0.007 4.313 4.320 -0.001 0.000 0.247 182 A C 1.267 178.861 177.584 0.016 0.000 1.067 182 A CA -0.132 51.914 52.037 0.015 0.000 0.757 182 A CB 0.075 19.082 19.000 0.011 0.000 0.996 182 A HN 0.263 nan 8.150 nan 0.000 0.504 183 L N 2.028 123.263 121.223 0.019 0.000 2.043 183 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 183 L C 2.641 179.522 176.870 0.018 0.000 1.075 183 L CA 2.668 57.522 54.840 0.024 0.000 0.752 183 L CB -0.474 41.605 42.059 0.034 0.000 0.891 183 L HN 0.901 nan 8.230 nan 0.000 0.432 184 E N -0.381 119.828 120.200 0.015 0.000 2.478 184 E HA -0.210 4.139 4.350 -0.001 0.000 0.198 184 E C 1.051 177.655 176.600 0.006 0.000 1.046 184 E CA 0.901 57.307 56.400 0.009 0.000 0.870 184 E CB -0.224 29.480 29.700 0.008 0.000 0.818 184 E HN 0.524 nan 8.360 nan 0.000 0.527 185 K N -0.011 120.394 120.400 0.007 0.000 2.498 185 K HA 0.213 4.533 4.320 -0.001 0.000 0.207 185 K C 0.545 177.148 176.600 0.005 0.000 1.033 185 K CA 0.307 56.597 56.287 0.005 0.000 1.138 185 K CB 0.734 33.237 32.500 0.005 0.000 0.860 185 K HN 0.264 nan 8.250 nan 0.000 0.490 186 G N 1.052 109.856 108.800 0.007 0.000 2.159 186 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.256 186 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.256 186 G C 0.453 175.358 174.900 0.009 0.000 0.977 186 G CA 0.003 45.107 45.100 0.006 0.000 0.652 186 G HN 0.506 nan 8.290 nan 0.000 0.531 187 G N -0.857 107.951 108.800 0.013 0.000 2.563 187 G HA2 0.526 4.486 3.960 -0.001 0.000 0.283 187 G HA3 0.526 4.486 3.960 -0.001 0.000 0.283 187 G C 0.875 175.788 174.900 0.023 0.000 1.309 187 G CA 0.201 45.311 45.100 0.016 0.000 1.022 187 G HN 0.291 nan 8.290 nan 0.000 0.501 188 K N -0.492 119.925 120.400 0.027 0.000 2.288 188 K HA 0.241 4.561 4.320 -0.001 0.000 0.201 188 K C 1.186 177.810 176.600 0.040 0.000 1.048 188 K CA 0.858 57.168 56.287 0.037 0.000 0.956 188 K CB -0.056 32.471 32.500 0.046 0.000 0.746 188 K HN 0.908 nan 8.250 nan 0.000 0.461 189 G N 0.551 109.370 108.800 0.032 0.000 2.408 189 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.682 189 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.682 189 G C -0.414 174.492 174.900 0.011 0.000 1.303 189 G CA -0.487 44.626 45.100 0.023 0.000 0.966 189 G HN 0.178 nan 8.290 nan 0.000 0.560 190 S N -0.954 114.742 115.700 -0.007 0.000 2.626 190 S HA 0.535 5.005 4.470 -0.001 0.000 0.257 190 S C 1.848 176.422 174.600 -0.043 0.000 1.288 190 S CA 0.103 58.293 58.200 -0.017 0.000 0.980 190 S CB 0.776 63.957 63.200 -0.031 0.000 0.975 190 S HN 0.891 nan 8.310 nan 0.000 0.577 191 I N 0.826 121.365 120.570 -0.052 0.000 2.163 191 I HA -0.207 3.962 4.170 -0.001 0.000 0.243 191 I C 2.659 178.683 176.117 -0.155 0.000 1.085 191 I CA 1.688 62.929 61.300 -0.099 0.000 1.347 191 I CB -1.008 36.915 38.000 -0.128 0.000 1.044 191 I HN 0.732 nan 8.210 nan 0.000 0.408 192 T N -0.064 114.360 114.554 -0.218 0.000 2.777 192 T HA -0.162 4.188 4.350 -0.001 0.000 0.266 192 T C 1.725 176.258 174.700 -0.278 0.000 1.040 192 T CA 1.293 63.180 62.100 -0.355 0.000 1.141 192 T CB -0.264 68.256 68.868 -0.579 0.000 0.868 192 T HN 0.410 nan 8.240 nan 0.000 0.444 193 E N 1.163 121.255 120.200 -0.181 0.000 2.077 193 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 193 E C 2.520 179.085 176.600 -0.059 0.000 0.989 193 E CA 0.940 57.276 56.400 -0.107 0.000 0.800 193 E CB -0.126 29.548 29.700 -0.044 0.000 0.746 193 E HN 0.562 nan 8.360 nan 0.000 0.452 194 Q N 0.485 120.258 119.800 -0.044 0.000 2.119 194 Q HA -0.128 4.212 4.340 -0.001 0.000 0.201 194 Q C 2.406 178.400 176.000 -0.011 0.000 0.972 194 Q CA 0.788 56.588 55.803 -0.005 0.000 0.847 194 Q CB -0.131 28.612 28.738 0.009 0.000 0.903 194 Q HN 0.317 nan 8.270 nan 0.000 0.433 195 L N 0.415 121.606 121.223 -0.054 0.000 2.012 195 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 195 L C 1.966 178.835 176.870 -0.001 0.000 1.073 195 L CA 0.989 55.808 54.840 -0.035 0.000 0.748 195 L CB -0.138 41.877 42.059 -0.072 0.000 0.891 195 L HN 0.217 nan 8.230 nan 0.000 0.431 196 L N 0.304 121.492 121.223 -0.059 0.000 2.083 196 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 196 L C 2.329 179.265 176.870 0.109 0.000 1.083 196 L CA 1.481 56.290 54.840 -0.051 0.000 0.752 196 L CB -1.491 40.474 42.059 -0.156 0.000 0.899 196 L HN 0.399 nan 8.230 nan 0.000 0.433 197 N N -0.397 118.343 118.700 0.067 0.000 2.216 197 N HA -0.046 4.694 4.740 -0.001 0.000 0.183 197 N C 1.858 177.431 175.510 0.104 0.000 1.017 197 N CA 1.269 54.376 53.050 0.093 0.000 0.861 197 N CB -0.192 38.345 38.487 0.083 0.000 0.986 197 N HN 0.294 nan 8.380 nan 0.000 0.428 198 A N 0.880 123.758 122.820 0.096 0.000 1.978 198 A HA -0.096 4.224 4.320 -0.001 0.000 0.220 198 A C 0.955 178.603 177.584 0.107 0.000 1.170 198 A CA 0.566 52.659 52.037 0.092 0.000 0.636 198 A CB -0.489 18.556 19.000 0.075 0.000 0.810 198 A HN 0.368 nan 8.150 nan 0.000 0.448 199 R N -1.520 119.082 120.500 0.169 0.000 3.127 199 R HA -0.182 4.158 4.340 -0.001 0.000 0.247 199 R C 0.184 176.542 176.300 0.095 0.000 0.896 199 R CA 0.094 56.288 56.100 0.157 0.000 0.624 199 R CB -1.822 28.492 30.300 0.023 0.000 1.154 199 R HN 0.793 nan 8.270 nan 0.000 0.474 200 A N 0.986 123.886 122.820 0.133 0.000 2.406 200 A HA 0.087 4.407 4.320 -0.001 0.000 0.243 200 A C 1.130 178.761 177.584 0.078 0.000 1.082 200 A CA 0.030 52.131 52.037 0.107 0.000 0.786 200 A CB 0.297 19.370 19.000 0.123 0.000 1.029 200 A HN 0.572 nan 8.150 nan 0.000 0.495 201 D N -0.248 120.183 120.400 0.050 0.000 2.117 201 D HA -0.033 4.607 4.640 -0.001 0.000 0.198 201 D C 0.020 176.331 176.300 0.018 0.000 0.982 201 D CA 1.544 55.551 54.000 0.012 0.000 0.828 201 D CB 0.025 40.824 40.800 -0.002 0.000 0.967 201 D HN 0.208 nan 8.370 nan 0.000 0.464 202 V N 0.941 120.870 119.914 0.025 0.000 2.483 202 V HA 0.276 4.396 4.120 -0.001 0.000 0.297 202 V C -0.369 175.748 176.094 0.039 0.000 1.027 202 V CA -0.448 61.861 62.300 0.016 0.000 0.855 202 V CB 2.131 33.933 31.823 -0.035 0.000 0.995 202 V HN -0.100 nan 8.190 nan 0.000 0.424 203 T N 6.754 121.335 114.554 0.045 0.000 2.881 203 T HA 0.729 5.079 4.350 -0.001 0.000 0.291 203 T C -0.769 173.939 174.700 0.013 0.000 0.990 203 T CA -0.340 61.783 62.100 0.038 0.000 0.976 203 T CB 0.991 69.886 68.868 0.044 0.000 0.970 203 T HN 0.390 nan 8.240 nan 0.000 0.438 204 L N 2.558 123.806 121.223 0.042 0.000 2.436 204 L HA 0.901 5.241 4.340 -0.001 0.000 0.268 204 L C 0.441 177.389 176.870 0.130 0.000 0.974 204 L CA -0.646 54.263 54.840 0.114 0.000 0.826 204 L CB 2.115 44.303 42.059 0.214 0.000 1.291 204 L HN 0.905 nan 8.230 nan 0.000 0.406 205 G N 1.168 110.054 108.800 0.144 0.000 2.335 205 G HA2 0.500 4.460 3.960 -0.001 0.000 0.291 205 G HA3 0.500 4.460 3.960 -0.001 0.000 0.291 205 G C -1.010 173.951 174.900 0.102 0.000 1.261 205 G CA 0.039 45.221 45.100 0.137 0.000 0.871 205 G HN 0.784 nan 8.290 nan 0.000 0.491 206 G N -2.181 106.661 108.800 0.070 0.000 2.736 206 G HA2 0.633 4.593 3.960 -0.001 0.000 0.229 206 G HA3 0.633 4.593 3.960 -0.001 0.000 0.229 206 G C 1.013 175.929 174.900 0.026 0.000 1.380 206 G CA 0.476 45.605 45.100 0.048 0.000 1.040 206 G HN 2.360 nan 8.290 nan 0.000 0.568 207 G N -2.063 106.766 108.800 0.047 0.000 2.165 207 G HA2 0.150 4.109 3.960 -0.001 0.000 0.226 207 G HA3 0.150 4.109 3.960 -0.001 0.000 0.226 207 G C 1.092 176.085 174.900 0.155 0.000 1.035 207 G CA 0.995 46.147 45.100 0.087 0.000 0.744 207 G HN 1.570 nan 8.290 nan 0.000 0.501 208 A N -0.077 122.780 122.820 0.062 0.000 1.972 208 A HA 0.092 4.412 4.320 -0.001 0.000 0.219 208 A C 2.159 179.829 177.584 0.143 0.000 1.169 208 A CA 2.395 54.450 52.037 0.031 0.000 0.635 208 A CB -0.328 18.631 19.000 -0.068 0.000 0.810 208 A HN 0.760 nan 8.150 nan 0.000 0.446 209 K N -0.573 119.895 120.400 0.112 0.000 2.015 209 K HA -0.206 4.114 4.320 -0.001 0.000 0.216 209 K C 1.903 178.571 176.600 0.112 0.000 1.052 209 K CA 2.238 58.585 56.287 0.100 0.000 0.937 209 K CB -0.538 32.013 32.500 0.084 0.000 0.719 209 K HN 0.402 nan 8.250 nan 0.000 0.446 210 T N 0.463 115.087 114.554 0.117 0.000 2.849 210 T HA -0.118 4.232 4.350 -0.001 0.000 0.270 210 T C 1.301 175.984 174.700 -0.028 0.000 1.066 210 T CA 1.260 63.382 62.100 0.037 0.000 1.130 210 T CB -0.301 68.570 68.868 0.005 0.000 0.864 210 T HN 0.197 nan 8.240 nan 0.000 0.481 211 F N 1.266 121.188 119.950 -0.046 0.000 2.641 211 F HA 0.120 4.647 4.527 -0.001 0.000 0.298 211 F C 2.286 178.055 175.800 -0.051 0.000 1.146 211 F CA 0.262 58.219 58.000 -0.071 0.000 1.464 211 F CB -0.301 38.636 39.000 -0.105 0.000 1.101 211 F HN 0.153 nan 8.300 nan 0.000 0.585 212 A N -0.857 122.032 122.820 0.116 0.000 2.123 212 A HA 0.002 4.322 4.320 -0.001 0.000 0.214 212 A C 1.089 178.694 177.584 0.035 0.000 1.152 212 A CA 0.084 52.161 52.037 0.066 0.000 0.728 212 A CB -0.381 18.651 19.000 0.053 0.000 0.814 212 A HN 0.259 nan 8.150 nan 0.000 0.464 213 E N 0.708 120.916 120.200 0.014 0.000 2.409 213 E HA 0.286 4.636 4.350 -0.001 0.000 0.257 213 E C -0.086 176.517 176.600 0.005 0.000 1.150 213 E CA 0.498 56.899 56.400 0.002 0.000 0.942 213 E CB 0.447 30.136 29.700 -0.017 0.000 0.979 213 E HN 0.434 nan 8.360 nan 0.000 0.447 214 T N -1.842 112.720 114.554 0.013 0.000 2.855 214 T HA 0.605 4.954 4.350 -0.001 0.000 0.281 214 T C -0.147 174.571 174.700 0.030 0.000 1.007 214 T CA -1.112 61.005 62.100 0.028 0.000 1.009 214 T CB 1.649 70.538 68.868 0.034 0.000 0.983 214 T HN 0.495 nan 8.240 nan 0.000 0.455 215 A N 2.215 125.067 122.820 0.054 0.000 2.462 215 A HA 0.466 4.786 4.320 -0.001 0.000 0.243 215 A C 1.545 179.159 177.584 0.049 0.000 1.076 215 A CA -0.005 52.069 52.037 0.061 0.000 0.773 215 A CB -0.137 18.934 19.000 0.117 0.000 1.010 215 A HN 1.178 nan 8.150 nan 0.000 0.493 216 T N -1.109 113.466 114.554 0.036 0.000 3.100 216 T HA 0.521 4.871 4.350 -0.001 0.000 0.253 216 T C 0.534 175.248 174.700 0.023 0.000 1.118 216 T CA 0.825 62.940 62.100 0.025 0.000 1.058 216 T CB -0.273 68.605 68.868 0.016 0.000 0.953 216 T HN 1.784 nan 8.240 nan 0.000 0.515 217 A N -0.659 122.180 122.820 0.032 0.000 2.493 217 A HA 0.807 5.127 4.320 -0.001 0.000 0.300 217 A C 0.365 177.966 177.584 0.027 0.000 1.152 217 A CA -0.237 51.811 52.037 0.019 0.000 0.643 217 A CB 0.540 19.548 19.000 0.013 0.000 1.316 217 A HN 1.501 nan 8.150 nan 0.000 0.469 218 G N -0.697 108.100 108.800 -0.005 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 0.558 175.379 174.900 -0.132 0.000 1.357 218 G CA 0.902 45.981 45.100 -0.035 0.000 0.866 218 G HN 1.426 nan 8.290 nan 0.000 0.548 219 E N -0.965 119.044 120.200 -0.317 0.000 2.160 219 E HA -0.084 4.266 4.350 -0.001 0.000 0.195 219 E C 1.087 177.239 176.600 -0.747 0.000 0.991 219 E CA 1.659 57.653 56.400 -0.678 0.000 0.810 219 E CB -0.064 28.891 29.700 -1.242 0.000 0.742 219 E HN 0.528 nan 8.360 nan 0.000 0.466 220 W N 1.901 123.209 121.300 0.013 0.000 3.015 220 W HA 0.203 4.863 4.660 -0.000 0.000 0.429 220 W C 0.160 176.684 176.519 0.008 0.000 0.976 220 W CA -0.673 56.680 57.345 0.014 0.000 2.086 220 W CB -0.472 29.000 29.460 0.020 0.000 1.125 220 W HN 0.156 nan 8.180 nan 0.000 0.721 221 Q N 0.257 120.107 119.800 0.084 0.000 2.333 221 Q HA 0.249 4.589 4.340 -0.001 0.000 0.299 221 Q C 1.493 177.533 176.000 0.068 0.000 1.067 221 Q CA 2.287 58.128 55.803 0.064 0.000 0.943 221 Q CB 0.610 29.354 28.738 0.010 0.000 1.233 221 Q HN 0.450 nan 8.270 nan 0.000 0.401 222 G N 2.736 111.575 108.800 0.064 0.000 2.320 222 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.242 222 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.242 222 G C -0.077 174.866 174.900 0.072 0.000 1.033 222 G CA 0.464 45.597 45.100 0.055 0.000 0.620 222 G HN 0.563 nan 8.290 nan 0.000 0.517 223 K N 1.817 122.283 120.400 0.111 0.000 2.126 223 K HA 0.603 4.923 4.320 -0.001 0.000 0.257 223 K C 1.120 177.773 176.600 0.087 0.000 1.007 223 K CA 0.427 56.783 56.287 0.114 0.000 0.928 223 K CB 0.750 33.361 32.500 0.184 0.000 1.013 223 K HN 0.443 nan 8.250 nan 0.000 0.473 224 T N -1.211 113.381 114.554 0.063 0.000 2.849 224 T HA 0.188 4.538 4.350 -0.001 0.000 0.284 224 T C 1.375 176.097 174.700 0.037 0.000 1.004 224 T CA -0.557 61.571 62.100 0.046 0.000 1.021 224 T CB 0.347 69.241 68.868 0.045 0.000 1.013 224 T HN 0.410 nan 8.240 nan 0.000 0.527 225 L N -0.225 121.011 121.223 0.021 0.000 2.275 225 L HA 0.035 4.375 4.340 -0.001 0.000 0.215 225 L C 2.931 179.866 176.870 0.108 0.000 1.119 225 L CA 0.867 55.701 54.840 -0.009 0.000 0.790 225 L CB -0.602 41.355 42.059 -0.169 0.000 0.919 225 L HN 0.682 nan 8.230 nan 0.000 0.443 226 R N 0.952 121.535 120.500 0.138 0.000 2.062 226 R HA -0.139 4.201 4.340 -0.001 0.000 0.229 226 R C 2.004 178.303 176.300 -0.001 0.000 1.128 226 R CA 1.521 57.670 56.100 0.080 0.000 0.960 226 R CB -0.244 30.083 30.300 0.045 0.000 0.855 226 R HN 0.336 nan 8.270 nan 0.000 0.432 227 E N 0.217 120.421 120.200 0.008 0.000 2.077 227 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 227 E C 1.986 178.557 176.600 -0.048 0.000 0.989 227 E CA 1.409 57.812 56.400 0.005 0.000 0.800 227 E CB -0.170 29.556 29.700 0.045 0.000 0.746 227 E HN 0.538 nan 8.360 nan 0.000 0.452 228 Q N 0.867 120.598 119.800 -0.116 0.000 2.096 228 Q HA -0.220 4.120 4.340 -0.001 0.000 0.204 228 Q C 2.152 177.939 176.000 -0.355 0.000 0.982 228 Q CA 1.631 57.189 55.803 -0.408 0.000 0.850 228 Q CB -0.154 28.310 28.738 -0.456 0.000 0.901 228 Q HN 0.241 nan 8.270 nan 0.000 0.422 229 A N 0.576 123.282 122.820 -0.189 0.000 1.883 229 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 229 A C 1.968 179.568 177.584 0.027 0.000 1.186 229 A CA 1.834 53.793 52.037 -0.131 0.000 0.624 229 A CB -0.692 18.162 19.000 -0.245 0.000 0.822 229 A HN 0.586 nan 8.150 nan 0.000 0.444 230 Q N -0.558 119.231 119.800 -0.018 0.000 2.084 230 Q HA -0.062 4.278 4.340 -0.001 0.000 0.202 230 Q C 2.367 178.381 176.000 0.023 0.000 0.978 230 Q CA 1.591 57.403 55.803 0.014 0.000 0.844 230 Q CB -0.447 28.290 28.738 -0.001 0.000 0.898 230 Q HN 0.675 nan 8.270 nan 0.000 0.426 231 A N 1.364 124.183 122.820 -0.001 0.000 1.972 231 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 231 A C 1.750 179.363 177.584 0.049 0.000 1.169 231 A CA 1.152 53.219 52.037 0.052 0.000 0.635 231 A CB -0.297 18.776 19.000 0.121 0.000 0.810 231 A HN 0.201 nan 8.150 nan 0.000 0.446 232 R N -1.003 119.475 120.500 -0.036 0.000 2.313 232 R HA 0.177 4.516 4.340 -0.001 0.000 0.199 232 R C 1.059 177.352 176.300 -0.011 0.000 0.958 232 R CA 0.671 56.764 56.100 -0.011 0.000 1.047 232 R CB -0.379 29.884 30.300 -0.062 0.000 0.955 232 R HN 0.803 nan 8.270 nan 0.000 0.481 233 G N 1.034 109.843 108.800 0.016 0.000 2.132 233 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.228 233 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.228 233 G C -0.365 174.489 174.900 -0.076 0.000 1.000 233 G CA -0.321 44.759 45.100 -0.034 0.000 0.693 233 G HN 0.314 nan 8.290 nan 0.000 0.515 234 Y N 0.753 121.013 120.300 -0.065 0.000 2.304 234 Y HA 0.468 5.017 4.550 -0.001 0.000 0.327 234 Y C 1.285 177.140 175.900 -0.074 0.000 1.209 234 Y CA -0.039 58.019 58.100 -0.071 0.000 1.299 234 Y CB 0.805 39.212 38.460 -0.089 0.000 1.249 234 Y HN 0.298 nan 8.280 nan 0.000 0.519 235 Q N 3.385 123.236 119.800 0.085 0.000 2.322 235 Q HA 0.362 4.702 4.340 -0.001 0.000 0.256 235 Q C -1.397 174.599 176.000 -0.006 0.000 0.960 235 Q CA -0.707 55.108 55.803 0.020 0.000 0.934 235 Q CB 0.988 29.724 28.738 -0.003 0.000 1.200 235 Q HN 0.397 nan 8.270 nan 0.000 0.435 236 L N 3.104 124.296 121.223 -0.051 0.000 2.334 236 L HA 0.480 4.820 4.340 -0.001 0.000 0.277 236 L C -0.191 176.604 176.870 -0.125 0.000 1.075 236 L CA -0.425 54.336 54.840 -0.132 0.000 0.804 236 L CB 1.647 43.604 42.059 -0.170 0.000 1.174 236 L HN 0.479 nan 8.230 nan 0.000 0.438 237 V N -0.863 118.941 119.914 -0.184 0.000 3.007 237 V HA 0.760 4.879 4.120 -0.001 0.000 0.311 237 V C -0.148 175.786 176.094 -0.267 0.000 1.120 237 V CA -0.405 61.816 62.300 -0.132 0.000 0.980 237 V CB 2.003 33.809 31.823 -0.029 0.000 1.033 237 V HN 0.632 nan 8.190 nan 0.000 0.429 238 S N 1.175 116.809 115.700 -0.109 0.000 2.817 238 S HA 0.351 4.821 4.470 -0.001 0.000 0.262 238 S C -0.352 174.391 174.600 0.239 0.000 1.051 238 S CA 0.214 58.351 58.200 -0.106 0.000 1.185 238 S CB -0.111 63.039 63.200 -0.084 0.000 1.152 238 S HN 1.137 nan 8.310 nan 0.000 0.653 239 D N -0.563 120.039 120.400 0.336 0.000 2.615 239 D HA 0.696 5.336 4.640 -0.001 0.000 0.267 239 D C 0.792 177.197 176.300 0.174 0.000 1.236 239 D CA -0.443 53.715 54.000 0.263 0.000 0.839 239 D CB 0.522 41.387 40.800 0.109 0.000 1.380 239 D HN -0.119 nan 8.370 nan 0.000 0.433 240 A N 0.496 123.315 122.820 -0.002 0.000 1.883 240 A HA 0.056 4.375 4.320 -0.001 0.000 0.217 240 A C 2.190 179.768 177.584 -0.010 0.000 1.186 240 A CA 2.743 54.736 52.037 -0.072 0.000 0.624 240 A CB -1.444 17.495 19.000 -0.102 0.000 0.822 240 A HN 0.791 nan 8.150 nan 0.000 0.444 241 A N -0.079 122.745 122.820 0.007 0.000 1.865 241 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 241 A C 2.460 180.056 177.584 0.020 0.000 1.191 241 A CA 2.396 54.438 52.037 0.008 0.000 0.623 241 A CB -1.033 17.972 19.000 0.008 0.000 0.826 241 A HN 0.620 nan 8.150 nan 0.000 0.444 242 S N -0.163 115.561 115.700 0.041 0.000 2.383 242 S HA -0.133 4.337 4.470 -0.001 0.000 0.227 242 S C 1.816 176.446 174.600 0.050 0.000 1.026 242 S CA 1.295 59.518 58.200 0.038 0.000 0.981 242 S CB -0.572 62.652 63.200 0.039 0.000 0.818 242 S HN 0.467 nan 8.310 nan 0.000 0.472 243 L N 2.850 124.129 121.223 0.094 0.000 2.042 243 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 243 L C 1.500 178.387 176.870 0.028 0.000 1.076 243 L CA 1.806 56.704 54.840 0.096 0.000 0.749 243 L CB -1.132 41.008 42.059 0.135 0.000 0.893 243 L HN 0.235 nan 8.230 nan 0.000 0.432 244 N N -1.221 117.482 118.700 0.006 0.000 2.309 244 N HA -0.145 4.594 4.740 -0.001 0.000 0.182 244 N C 1.628 177.133 175.510 -0.007 0.000 1.018 244 N CA 1.152 54.195 53.050 -0.011 0.000 0.876 244 N CB -0.139 38.337 38.487 -0.018 0.000 0.972 244 N HN 0.308 nan 8.380 nan 0.000 0.434 245 S N 0.364 116.064 115.700 0.000 0.000 2.419 245 S HA -0.035 4.434 4.470 -0.001 0.000 0.233 245 S C 0.850 175.447 174.600 -0.005 0.000 1.016 245 S CA 0.346 58.545 58.200 -0.002 0.000 0.974 245 S CB -0.066 63.135 63.200 0.001 0.000 0.786 245 S HN 0.064 nan 8.310 nan 0.000 0.492 246 V N 3.110 123.022 119.914 -0.004 0.000 2.599 246 V HA 0.056 4.176 4.120 -0.001 0.000 0.300 246 V C 1.505 177.588 176.094 -0.018 0.000 1.034 246 V CA 0.991 63.285 62.300 -0.010 0.000 1.115 246 V CB 0.847 32.666 31.823 -0.007 0.000 0.934 246 V HN 0.603 nan 8.190 nan 0.000 0.485 247 T N 0.708 115.250 114.554 -0.019 0.000 2.964 247 T HA 0.322 4.672 4.350 -0.001 0.000 0.249 247 T C 0.336 175.020 174.700 -0.027 0.000 1.000 247 T CA -0.163 61.924 62.100 -0.022 0.000 0.992 247 T CB 0.429 69.287 68.868 -0.016 0.000 1.087 247 T HN 0.615 nan 8.240 nan 0.000 0.489 248 E N 0.344 120.527 120.200 -0.027 0.000 2.340 248 E HA 0.714 5.063 4.350 -0.001 0.000 0.273 248 E C -1.693 174.886 176.600 -0.036 0.000 0.891 248 E CA -1.148 55.233 56.400 -0.031 0.000 0.757 248 E CB 2.482 32.167 29.700 -0.025 0.000 1.231 248 E HN 0.372 nan 8.360 nan 0.000 0.439 249 A N 2.844 125.638 122.820 -0.042 0.000 2.429 249 A HA 0.651 4.971 4.320 -0.001 0.000 0.289 249 A C -1.122 176.435 177.584 -0.045 0.000 1.043 249 A CA -0.741 51.269 52.037 -0.044 0.000 0.722 249 A CB 0.547 19.519 19.000 -0.047 0.000 1.243 249 A HN 0.719 nan 8.150 nan 0.000 0.415 250 N N 0.737 119.406 118.700 -0.051 0.000 3.364 250 N HA 0.274 5.014 4.740 -0.001 0.000 0.294 250 N C 0.274 175.740 175.510 -0.073 0.000 1.562 250 N CA -0.693 52.329 53.050 -0.047 0.000 0.862 250 N CB 0.312 38.778 38.487 -0.034 0.000 1.691 250 N HN 0.150 nan 8.380 nan 0.000 0.572 251 Q N -0.592 119.171 119.800 -0.061 0.000 2.224 251 Q HA -0.031 4.309 4.340 -0.001 0.000 0.203 251 Q C 0.992 176.928 176.000 -0.107 0.000 0.970 251 Q CA 1.495 57.249 55.803 -0.082 0.000 0.865 251 Q CB -0.193 28.518 28.738 -0.045 0.000 0.922 251 Q HN 0.567 nan 8.270 nan 0.000 0.445 252 Q N 0.724 120.476 119.800 -0.080 0.000 2.096 252 Q HA -0.044 4.296 4.340 -0.001 0.000 0.197 252 Q C 0.463 176.402 176.000 -0.102 0.000 0.964 252 Q CA 1.071 56.829 55.803 -0.075 0.000 0.838 252 Q CB 0.129 28.839 28.738 -0.046 0.000 0.906 252 Q HN 0.460 nan 8.270 nan 0.000 0.444 253 K N 0.779 121.117 120.400 -0.103 0.000 2.753 253 K HA 0.405 4.725 4.320 -0.001 0.000 0.185 253 K C -2.765 173.763 176.600 -0.120 0.000 1.071 253 K CA -1.626 54.597 56.287 -0.107 0.000 0.999 253 K CB 1.704 34.167 32.500 -0.061 0.000 1.244 253 K HN -0.120 nan 8.250 nan 0.000 0.594 254 P HA 0.039 nan 4.420 nan 0.000 0.275 254 P C -0.609 176.676 177.300 -0.026 0.000 1.228 254 P CA -0.660 62.342 63.100 -0.164 0.000 0.786 254 P CB 1.083 32.570 31.700 -0.354 0.000 0.927 255 L N 4.320 125.563 121.223 0.034 0.000 2.312 255 L HA 0.482 4.822 4.340 -0.001 0.000 0.281 255 L C -0.849 176.075 176.870 0.091 0.000 1.070 255 L CA -0.532 54.341 54.840 0.054 0.000 0.805 255 L CB 0.507 42.572 42.059 0.010 0.000 1.174 255 L HN 0.222 nan 8.230 nan 0.000 0.434 256 L N 5.221 126.459 121.223 0.026 0.000 2.415 256 L HA 0.748 5.088 4.340 -0.001 0.000 0.268 256 L C -0.276 176.438 176.870 -0.260 0.000 0.984 256 L CA -0.007 54.769 54.840 -0.106 0.000 0.853 256 L CB 1.336 43.270 42.059 -0.208 0.000 1.215 256 L HN 0.686 nan 8.230 nan 0.000 0.419 257 G N 5.708 114.321 108.800 -0.311 0.000 2.335 257 G HA2 0.571 4.530 3.960 -0.001 0.000 0.314 257 G HA3 0.571 4.530 3.960 -0.001 0.000 0.314 257 G C -1.037 173.294 174.900 -0.948 0.000 1.129 257 G CA -0.435 44.258 45.100 -0.678 0.000 0.912 257 G HN 0.535 nan 8.290 nan 0.000 0.443 258 L N 2.973 123.608 121.223 -0.979 0.000 2.324 258 L HA 0.343 4.683 4.340 -0.001 0.000 0.274 258 L C -0.237 176.241 176.870 -0.653 0.000 1.012 258 L CA -0.667 53.766 54.840 -0.678 0.000 0.859 258 L CB 1.111 42.848 42.059 -0.536 0.000 1.224 258 L HN 0.557 nan 8.230 nan 0.000 0.429 259 F N 1.753 121.657 119.950 -0.077 0.000 2.660 259 F HA 0.536 5.062 4.527 -0.000 0.000 0.302 259 F C 0.990 176.767 175.800 -0.037 0.000 1.103 259 F CA -0.332 57.636 58.000 -0.054 0.000 1.340 259 F CB 0.335 39.306 39.000 -0.047 0.000 1.048 259 F HN 0.453 nan 8.300 nan 0.000 0.551 260 A N -0.682 122.181 122.820 0.071 0.000 2.583 260 A HA 0.394 4.713 4.320 -0.001 0.000 0.292 260 A C -0.032 177.570 177.584 0.029 0.000 1.045 260 A CA -0.675 51.397 52.037 0.057 0.000 0.672 260 A CB 0.367 19.411 19.000 0.073 0.000 1.283 260 A HN -0.071 nan 8.150 nan 0.000 0.419 261 D N 0.376 120.795 120.400 0.032 0.000 2.117 261 D HA 0.087 4.727 4.640 -0.001 0.000 0.197 261 D C 1.421 177.755 176.300 0.056 0.000 0.987 261 D CA 2.503 56.525 54.000 0.037 0.000 0.829 261 D CB 0.111 40.932 40.800 0.036 0.000 0.961 261 D HN 0.732 nan 8.370 nan 0.000 0.460 262 G N -0.369 108.465 108.800 0.057 0.000 3.414 262 G HA2 0.146 4.105 3.960 -0.001 0.000 0.189 262 G HA3 0.146 4.105 3.960 -0.001 0.000 0.189 262 G C 0.055 174.993 174.900 0.064 0.000 1.329 262 G CA -0.390 44.752 45.100 0.070 0.000 0.851 262 G HN -0.009 nan 8.290 nan 0.000 0.671 263 N N 0.759 119.496 118.700 0.061 0.000 2.525 263 N HA 0.251 4.990 4.740 -0.001 0.000 0.271 263 N C 0.279 175.817 175.510 0.047 0.000 1.194 263 N CA 0.019 53.101 53.050 0.054 0.000 0.964 263 N CB 1.110 39.627 38.487 0.050 0.000 1.126 263 N HN 0.277 nan 8.380 nan 0.000 0.452 264 M N 1.973 121.601 119.600 0.047 0.000 2.240 264 M HA 0.120 4.600 4.480 -0.001 0.000 0.317 264 M C -1.701 174.611 176.300 0.019 0.000 1.087 264 M CA -0.938 54.386 55.300 0.040 0.000 1.176 264 M CB -0.086 32.536 32.600 0.037 0.000 1.439 264 M HN 0.290 nan 8.290 nan 0.000 0.452 265 P HA 0.108 nan 4.420 nan 0.000 0.268 265 P C -0.719 176.578 177.300 -0.005 0.000 1.205 265 P CA -0.388 62.718 63.100 0.010 0.000 0.771 265 P CB 0.173 31.881 31.700 0.014 0.000 0.858 266 V N 1.540 121.454 119.914 -0.001 0.000 3.051 266 V HA 0.196 4.315 4.120 -0.001 0.000 0.306 266 V C 1.840 177.929 176.094 -0.008 0.000 1.083 266 V CA -0.265 62.023 62.300 -0.020 0.000 1.104 266 V CB 0.310 32.125 31.823 -0.014 0.000 1.027 266 V HN 0.567 nan 8.190 nan 0.000 0.483 267 R N 1.176 121.638 120.500 -0.065 0.000 2.093 267 R HA 0.080 4.419 4.340 -0.001 0.000 0.224 267 R C -0.129 176.301 176.300 0.216 0.000 1.101 267 R CA 0.910 56.985 56.100 -0.042 0.000 0.979 267 R CB 0.176 30.287 30.300 -0.315 0.000 0.877 267 R HN 0.761 nan 8.270 nan 0.000 0.441 268 W N -0.012 121.276 121.300 -0.020 0.000 2.882 268 W HA 0.484 5.143 4.660 -0.001 0.000 0.345 268 W C -0.743 175.761 176.519 -0.025 0.000 1.125 268 W CA -0.916 56.417 57.345 -0.020 0.000 1.167 268 W CB 0.635 30.076 29.460 -0.032 0.000 1.431 268 W HN -0.146 nan 8.180 nan 0.000 0.543 269 L N 1.308 122.665 121.223 0.223 0.000 2.333 269 L HA 1.008 5.348 4.340 -0.001 0.000 0.269 269 L C 0.436 177.351 176.870 0.074 0.000 1.010 269 L CA -0.798 54.108 54.840 0.110 0.000 0.818 269 L CB 2.027 44.126 42.059 0.067 0.000 1.306 269 L HN 0.542 nan 8.230 nan 0.000 0.430 270 G N 1.009 109.837 108.800 0.048 0.000 2.489 270 G HA2 0.512 4.472 3.960 -0.001 0.000 0.291 270 G HA3 0.512 4.472 3.960 -0.001 0.000 0.291 270 G C -3.213 171.698 174.900 0.019 0.000 1.487 270 G CA -0.548 44.568 45.100 0.027 0.000 0.795 270 G HN 0.300 nan 8.290 nan 0.000 0.513 271 P HA 0.328 nan 4.420 nan 0.000 0.276 271 P C -0.508 176.792 177.300 0.001 0.000 1.261 271 P CA -0.462 62.644 63.100 0.010 0.000 0.800 271 P CB 1.344 33.053 31.700 0.015 0.000 1.066 272 K N 0.266 120.660 120.400 -0.009 0.000 2.202 272 K HA 0.468 4.788 4.320 -0.001 0.000 0.264 272 K C -0.010 176.581 176.600 -0.015 0.000 1.010 272 K CA -0.614 55.652 56.287 -0.036 0.000 0.940 272 K CB 0.456 32.933 32.500 -0.040 0.000 0.983 272 K HN 0.536 nan 8.250 nan 0.000 0.475 273 A N 1.703 124.500 122.820 -0.038 0.000 2.386 273 A HA 0.324 4.644 4.320 -0.001 0.000 0.248 273 A C -0.185 177.428 177.584 0.048 0.000 1.082 273 A CA 0.105 52.164 52.037 0.037 0.000 0.789 273 A CB 0.176 19.228 19.000 0.087 0.000 1.025 273 A HN 0.858 nan 8.150 nan 0.000 0.490 274 T N -1.810 112.795 114.554 0.085 0.000 2.841 274 T HA 0.474 4.824 4.350 -0.001 0.000 0.296 274 T C -0.670 174.111 174.700 0.136 0.000 1.166 274 T CA -0.557 61.605 62.100 0.103 0.000 1.007 274 T CB 0.623 69.542 68.868 0.085 0.000 1.253 274 T HN 0.684 nan 8.240 nan 0.000 0.511 275 Y N 2.432 122.755 120.300 0.038 0.000 2.632 275 Y HA 0.185 4.735 4.550 -0.000 0.000 0.329 275 Y C 1.083 177.041 175.900 0.096 0.000 1.174 275 Y CA 0.805 58.912 58.100 0.012 0.000 1.469 275 Y CB -0.541 37.869 38.460 -0.083 0.000 1.242 275 Y HN 0.935 nan 8.280 nan 0.000 0.540 276 H N 1.871 120.595 119.070 -0.577 0.000 2.861 276 H HA -0.194 4.362 4.556 -0.000 0.000 0.289 276 H C 1.535 176.769 175.328 -0.156 0.000 1.176 276 H CA 0.583 56.392 56.048 -0.400 0.000 1.146 276 H CB -1.486 27.990 29.762 -0.477 0.000 1.330 276 H HN 0.869 nan 8.280 nan 0.000 0.379 277 G N 0.622 109.443 108.800 0.035 0.000 2.470 277 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.220 277 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.220 277 G C 1.633 176.548 174.900 0.024 0.000 1.121 277 G CA 0.770 45.895 45.100 0.042 0.000 0.766 277 G HN 0.667 nan 8.290 nan 0.000 0.553 278 N N 0.364 119.067 118.700 0.006 0.000 2.463 278 N HA 0.061 4.801 4.740 -0.001 0.000 0.181 278 N C 1.748 177.239 175.510 -0.032 0.000 1.078 278 N CA 0.425 53.472 53.050 -0.005 0.000 0.902 278 N CB 0.011 38.493 38.487 -0.008 0.000 0.970 278 N HN 0.426 nan 8.380 nan 0.000 0.451 279 I N 0.632 121.169 120.570 -0.056 0.000 2.899 279 I HA -0.018 4.152 4.170 -0.001 0.000 0.257 279 I C 0.901 176.999 176.117 -0.031 0.000 1.115 279 I CA 0.444 61.700 61.300 -0.075 0.000 1.451 279 I CB 0.034 37.931 38.000 -0.172 0.000 1.251 279 I HN -0.171 nan 8.210 nan 0.000 0.456 280 D N 1.494 121.890 120.400 -0.007 0.000 2.363 280 D HA 0.051 4.691 4.640 -0.001 0.000 0.220 280 D C 0.359 176.671 176.300 0.020 0.000 0.994 280 D CA 0.863 54.874 54.000 0.018 0.000 0.890 280 D CB 0.157 40.984 40.800 0.047 0.000 0.906 280 D HN 0.298 nan 8.370 nan 0.000 0.530 281 K N 0.535 120.945 120.400 0.016 0.000 2.482 281 K HA 0.375 4.695 4.320 -0.001 0.000 0.257 281 K C -2.558 174.051 176.600 0.016 0.000 0.969 281 K CA -1.678 54.621 56.287 0.019 0.000 0.842 281 K CB 2.738 35.254 32.500 0.027 0.000 1.359 281 K HN -0.163 nan 8.250 nan 0.000 0.441 282 P HA 0.076 nan 4.420 nan 0.000 0.272 282 P C -0.868 176.444 177.300 0.021 0.000 1.240 282 P CA -0.368 62.740 63.100 0.014 0.000 0.791 282 P CB 0.559 32.266 31.700 0.012 0.000 0.978 283 A N 1.484 124.317 122.820 0.022 0.000 2.407 283 A HA 0.337 4.657 4.320 -0.001 0.000 0.248 283 A C 0.132 177.740 177.584 0.040 0.000 1.082 283 A CA -0.357 51.701 52.037 0.035 0.000 0.785 283 A CB -0.073 18.947 19.000 0.033 0.000 1.020 283 A HN 0.361 nan 8.150 nan 0.000 0.489 284 V N 1.667 121.616 119.914 0.059 0.000 2.532 284 V HA 0.487 4.607 4.120 -0.001 0.000 0.295 284 V C 0.405 176.552 176.094 0.089 0.000 1.041 284 V CA -0.225 62.110 62.300 0.058 0.000 0.926 284 V CB 1.736 33.591 31.823 0.054 0.000 0.992 284 V HN 0.933 nan 8.190 nan 0.000 0.457 285 T N 3.283 117.871 114.554 0.057 0.000 2.792 285 T HA 0.319 4.669 4.350 -0.001 0.000 0.280 285 T C -0.139 174.566 174.700 0.009 0.000 0.990 285 T CA -0.295 61.849 62.100 0.073 0.000 0.960 285 T CB 0.803 69.677 68.868 0.011 0.000 0.939 285 T HN 0.770 nan 8.240 nan 0.000 0.439 286 c N 2.512 121.103 118.600 -0.014 0.000 2.689 286 c HA 0.637 5.207 4.570 -0.001 0.000 0.409 286 c C 1.237 175.146 174.090 -0.303 0.000 1.293 286 c CA -0.438 55.777 56.329 -0.191 0.000 2.136 286 c CB 0.111 42.408 42.510 -0.354 0.000 2.719 286 c HN 0.873 nan 8.230 nan 0.000 0.644 287 T N 2.206 116.618 114.554 -0.237 0.000 2.886 287 T HA 0.495 4.844 4.350 -0.001 0.000 0.292 287 T C -2.858 171.762 174.700 -0.134 0.000 1.012 287 T CA -1.224 60.754 62.100 -0.203 0.000 0.982 287 T CB 1.391 70.210 68.868 -0.083 0.000 1.018 287 T HN 0.391 nan 8.240 nan 0.000 0.451 288 P HA 0.180 nan 4.420 nan 0.000 0.269 288 P C -0.837 176.526 177.300 0.105 0.000 1.209 288 P CA -0.323 62.840 63.100 0.106 0.000 0.776 288 P CB 0.351 32.098 31.700 0.080 0.000 0.876 289 N N 3.717 122.510 118.700 0.154 0.000 2.430 289 N HA 0.136 4.876 4.740 -0.001 0.000 0.265 289 N C -1.784 173.765 175.510 0.065 0.000 1.100 289 N CA -2.213 50.895 53.050 0.096 0.000 0.961 289 N CB 0.205 38.752 38.487 0.100 0.000 1.075 289 N HN 0.148 nan 8.380 nan 0.000 0.478 290 P HA -0.114 nan 4.420 nan 0.000 0.218 290 P C 0.692 178.008 177.300 0.027 0.000 1.148 290 P CA 1.150 64.269 63.100 0.031 0.000 0.822 290 P CB 0.328 32.041 31.700 0.022 0.000 0.784 291 Q N -0.426 119.391 119.800 0.029 0.000 2.435 291 Q HA -0.047 4.293 4.340 -0.001 0.000 0.207 291 Q C 2.032 178.045 176.000 0.021 0.000 0.956 291 Q CA 0.669 56.486 55.803 0.023 0.000 0.917 291 Q CB -0.557 28.195 28.738 0.024 0.000 0.997 291 Q HN 0.490 nan 8.270 nan 0.000 0.497 292 R N 0.907 121.423 120.500 0.027 0.000 2.139 292 R HA -0.125 4.215 4.340 -0.001 0.000 0.243 292 R C 0.537 176.837 176.300 0.001 0.000 1.145 292 R CA 0.841 56.951 56.100 0.017 0.000 0.976 292 R CB -0.467 29.852 30.300 0.031 0.000 0.866 292 R HN 0.036 nan 8.270 nan 0.000 0.449 293 N N -0.123 118.580 118.700 0.006 0.000 4.393 293 N HA -0.188 4.552 4.740 -0.001 0.000 0.333 293 N C -0.651 174.850 175.510 -0.016 0.000 1.900 293 N CA 1.074 54.123 53.050 -0.003 0.000 3.025 293 N CB -0.315 38.172 38.487 -0.001 0.000 0.337 293 N HN 0.437 nan 8.380 nan 0.000 0.842 294 D N 0.249 120.642 120.400 -0.012 0.000 2.323 294 D HA 0.162 4.802 4.640 -0.001 0.000 0.209 294 D C 1.452 177.736 176.300 -0.028 0.000 0.973 294 D CA 1.138 55.126 54.000 -0.019 0.000 0.874 294 D CB 0.221 41.015 40.800 -0.010 0.000 0.930 294 D HN 0.399 nan 8.370 nan 0.000 0.521 295 S N -0.997 114.691 115.700 -0.020 0.000 2.501 295 S HA 0.109 4.579 4.470 -0.001 0.000 0.220 295 S C 0.272 174.850 174.600 -0.037 0.000 0.997 295 S CA -0.116 58.075 58.200 -0.015 0.000 0.919 295 S CB 0.498 63.702 63.200 0.006 0.000 0.778 295 S HN -0.001 nan 8.310 nan 0.000 0.523 296 V N 4.897 124.773 119.914 -0.063 0.000 2.370 296 V HA 0.345 4.465 4.120 -0.001 0.000 0.279 296 V C -2.227 173.738 176.094 -0.214 0.000 1.029 296 V CA -2.198 60.026 62.300 -0.126 0.000 0.870 296 V CB 1.203 32.983 31.823 -0.073 0.000 0.984 296 V HN 0.178 nan 8.190 nan 0.000 0.451 297 P HA 0.163 nan 4.420 nan 0.000 0.271 297 P C 0.013 177.145 177.300 -0.279 0.000 1.218 297 P CA 0.044 62.923 63.100 -0.369 0.000 0.780 297 P CB 0.655 32.012 31.700 -0.572 0.000 0.901 298 T N -0.206 114.234 114.554 -0.190 0.000 2.847 298 T HA 0.149 4.498 4.350 -0.001 0.000 0.279 298 T C 1.284 175.894 174.700 -0.150 0.000 0.984 298 T CA -0.774 61.239 62.100 -0.145 0.000 0.988 298 T CB 0.425 69.228 68.868 -0.108 0.000 1.040 298 T HN 0.166 nan 8.240 nan 0.000 0.528 299 L N 1.160 122.307 121.223 -0.127 0.000 2.079 299 L HA 0.075 4.415 4.340 -0.001 0.000 0.210 299 L C 2.701 179.504 176.870 -0.112 0.000 1.081 299 L CA 2.266 57.037 54.840 -0.115 0.000 0.752 299 L CB -1.423 40.569 42.059 -0.111 0.000 0.896 299 L HN 0.933 nan 8.230 nan 0.000 0.433 300 A N -1.535 121.221 122.820 -0.107 0.000 1.969 300 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 300 A C 2.182 179.709 177.584 -0.096 0.000 1.169 300 A CA 1.560 53.540 52.037 -0.095 0.000 0.635 300 A CB -0.416 18.535 19.000 -0.082 0.000 0.810 300 A HN 0.631 nan 8.150 nan 0.000 0.445 301 Q N -0.897 118.838 119.800 -0.108 0.000 2.049 301 Q HA -0.075 4.264 4.340 -0.001 0.000 0.198 301 Q C 2.215 178.142 176.000 -0.123 0.000 0.971 301 Q CA 1.582 57.317 55.803 -0.113 0.000 0.833 301 Q CB -0.264 28.393 28.738 -0.133 0.000 0.896 301 Q HN 0.699 nan 8.270 nan 0.000 0.434 302 M N -0.117 119.398 119.600 -0.141 0.000 2.108 302 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 302 M C 2.134 178.375 176.300 -0.100 0.000 1.066 302 M CA 1.369 56.599 55.300 -0.117 0.000 1.107 302 M CB -0.441 32.097 32.600 -0.103 0.000 1.356 302 M HN 0.177 nan 8.290 nan 0.000 0.406 303 T N -0.189 114.302 114.554 -0.105 0.000 2.788 303 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 303 T C 1.299 175.917 174.700 -0.136 0.000 1.044 303 T CA 1.733 63.765 62.100 -0.113 0.000 1.139 303 T CB -0.335 68.472 68.868 -0.102 0.000 0.867 303 T HN 0.372 nan 8.240 nan 0.000 0.454 304 D N 0.328 120.657 120.400 -0.118 0.000 2.123 304 D HA -0.046 4.593 4.640 -0.001 0.000 0.200 304 D C 2.189 178.408 176.300 -0.136 0.000 0.976 304 D CA 0.841 54.770 54.000 -0.119 0.000 0.831 304 D CB -0.013 40.736 40.800 -0.084 0.000 0.974 304 D HN 0.045 nan 8.370 nan 0.000 0.469 305 K N 0.530 120.861 120.400 -0.116 0.000 2.057 305 K HA 0.019 4.339 4.320 -0.001 0.000 0.207 305 K C 1.773 178.285 176.600 -0.147 0.000 1.049 305 K CA 1.469 57.691 56.287 -0.108 0.000 0.931 305 K CB -0.719 31.736 32.500 -0.076 0.000 0.714 305 K HN 0.092 nan 8.250 nan 0.000 0.440 306 A N 0.628 123.351 122.820 -0.161 0.000 1.902 306 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 306 A C 2.300 179.663 177.584 -0.367 0.000 1.181 306 A CA 1.759 53.669 52.037 -0.213 0.000 0.623 306 A CB -0.681 18.213 19.000 -0.176 0.000 0.818 306 A HN 0.345 nan 8.150 nan 0.000 0.443 307 I N -0.636 119.693 120.570 -0.401 0.000 2.226 307 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 307 I C 2.585 178.391 176.117 -0.519 0.000 1.100 307 I CA 1.697 62.622 61.300 -0.624 0.000 1.374 307 I CB -0.354 37.286 38.000 -0.600 0.000 1.057 307 I HN 0.560 nan 8.210 nan 0.000 0.413 308 E N 1.582 121.598 120.200 -0.307 0.000 2.023 308 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 308 E C 2.367 178.854 176.600 -0.189 0.000 1.003 308 E CA 1.586 57.873 56.400 -0.189 0.000 0.809 308 E CB -0.090 29.538 29.700 -0.119 0.000 0.755 308 E HN 0.447 nan 8.360 nan 0.000 0.449 309 L N 0.283 121.387 121.223 -0.198 0.000 2.017 309 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 309 L C 2.616 179.361 176.870 -0.209 0.000 1.073 309 L CA 0.563 55.304 54.840 -0.165 0.000 0.745 309 L CB -0.434 41.544 42.059 -0.135 0.000 0.894 309 L HN 0.247 nan 8.230 nan 0.000 0.432 310 L N -0.642 120.359 121.223 -0.370 0.000 2.275 310 L HA -0.095 4.245 4.340 -0.001 0.000 0.215 310 L C 2.611 179.259 176.870 -0.370 0.000 1.119 310 L CA 1.307 55.872 54.840 -0.459 0.000 0.790 310 L CB -1.193 40.318 42.059 -0.914 0.000 0.919 310 L HN 0.114 nan 8.230 nan 0.000 0.443 311 S N -0.576 114.913 115.700 -0.353 0.000 2.447 311 S HA -0.129 4.340 4.470 -0.001 0.000 0.233 311 S C 1.712 176.348 174.600 0.061 0.000 1.006 311 S CA 0.783 58.965 58.200 -0.031 0.000 0.957 311 S CB -0.077 63.120 63.200 -0.004 0.000 0.773 311 S HN 0.462 nan 8.310 nan 0.000 0.507 312 K N 1.443 121.841 120.400 -0.003 0.000 2.504 312 K HA 0.052 4.372 4.320 -0.001 0.000 0.195 312 K C 0.507 177.132 176.600 0.043 0.000 1.036 312 K CA 0.100 56.400 56.287 0.022 0.000 0.984 312 K CB -0.059 32.438 32.500 -0.005 0.000 0.788 312 K HN 0.113 nan 8.250 nan 0.000 0.488 313 N N 2.255 120.994 118.700 0.065 0.000 2.437 313 N HA -0.041 4.698 4.740 -0.001 0.000 0.243 313 N C 0.631 176.208 175.510 0.111 0.000 1.041 313 N CA 0.020 53.119 53.050 0.082 0.000 0.940 313 N CB 0.907 39.452 38.487 0.097 0.000 1.133 313 N HN 0.238 nan 8.380 nan 0.000 0.506 314 E N 3.445 123.693 120.200 0.081 0.000 2.171 314 E HA -0.219 4.131 4.350 -0.001 0.000 0.197 314 E C 0.627 177.274 176.600 0.079 0.000 0.997 314 E CA 0.960 57.406 56.400 0.077 0.000 0.810 314 E CB 0.054 29.786 29.700 0.053 0.000 0.738 314 E HN 0.406 nan 8.360 nan 0.000 0.467 315 K N 0.929 121.375 120.400 0.077 0.000 2.148 315 K HA 0.050 4.370 4.320 -0.001 0.000 0.204 315 K C 1.192 177.842 176.600 0.084 0.000 1.050 315 K CA 1.079 57.407 56.287 0.069 0.000 0.942 315 K CB 0.047 32.584 32.500 0.063 0.000 0.724 315 K HN 0.366 nan 8.250 nan 0.000 0.446 316 G N 0.548 109.429 108.800 0.136 0.000 2.353 316 G HA2 0.075 4.035 3.960 -0.001 0.000 0.615 316 G HA3 0.075 4.035 3.960 -0.001 0.000 0.615 316 G C -1.142 173.911 174.900 0.255 0.000 1.280 316 G CA -0.527 44.665 45.100 0.154 0.000 1.000 316 G HN 0.174 nan 8.290 nan 0.000 0.516 317 F N -2.331 117.670 119.950 0.085 0.000 2.711 317 F HA 0.881 5.407 4.527 -0.001 0.000 0.313 317 F C -1.377 174.499 175.800 0.128 0.000 1.141 317 F CA -1.932 56.121 58.000 0.089 0.000 0.941 317 F CB 1.685 40.706 39.000 0.034 0.000 1.349 317 F HN 0.985 nan 8.300 nan 0.000 0.464 318 F N 3.332 123.441 119.950 0.265 0.000 2.518 318 F HA 0.810 5.337 4.527 -0.001 0.000 0.323 318 F C -2.142 173.822 175.800 0.274 0.000 1.129 318 F CA -1.181 56.909 58.000 0.150 0.000 0.920 318 F CB 1.821 40.869 39.000 0.082 0.000 1.160 318 F HN 0.737 nan 8.300 nan 0.000 0.440 319 L N 5.854 126.706 121.223 -0.619 0.000 2.431 319 L HA 0.530 4.869 4.340 -0.001 0.000 0.266 319 L C -1.627 174.857 176.870 -0.643 0.000 0.978 319 L CA -0.255 54.350 54.840 -0.392 0.000 0.822 319 L CB 2.116 44.160 42.059 -0.025 0.000 1.310 319 L HN 0.763 nan 8.230 nan 0.000 0.409 320 Q N 3.521 123.099 119.800 -0.369 0.000 2.333 320 Q HA 0.761 5.101 4.340 -0.001 0.000 0.267 320 Q C -1.997 173.955 176.000 -0.081 0.000 1.012 320 Q CA -0.751 54.937 55.803 -0.191 0.000 0.824 320 Q CB 2.124 30.906 28.738 0.072 0.000 1.290 320 Q HN 0.641 nan 8.270 nan 0.000 0.449 321 V N 3.648 123.510 119.914 -0.087 0.000 2.531 321 V HA 0.413 4.533 4.120 -0.001 0.000 0.301 321 V C -0.795 175.266 176.094 -0.056 0.000 1.034 321 V CA -0.694 61.566 62.300 -0.066 0.000 0.865 321 V CB 1.744 33.514 31.823 -0.089 0.000 0.995 321 V HN 0.823 nan 8.190 nan 0.000 0.424 322 E N 2.952 123.136 120.200 -0.027 0.000 2.176 322 E HA 0.576 4.926 4.350 -0.001 0.000 0.267 322 E C -0.029 176.548 176.600 -0.037 0.000 0.893 322 E CA -0.635 55.753 56.400 -0.019 0.000 0.761 322 E CB 1.900 31.622 29.700 0.038 0.000 1.133 322 E HN 0.850 nan 8.360 nan 0.000 0.409 323 G N 3.041 111.803 108.800 -0.063 0.000 2.663 323 G HA2 0.378 4.338 3.960 -0.001 0.000 0.320 323 G HA3 0.378 4.338 3.960 -0.001 0.000 0.320 323 G C 0.578 175.450 174.900 -0.046 0.000 0.937 323 G CA 0.201 45.254 45.100 -0.078 0.000 1.332 323 G HN 0.572 nan 8.290 nan 0.000 0.461 324 A N 2.177 124.985 122.820 -0.020 0.000 1.970 324 A HA 0.083 4.402 4.320 -0.001 0.000 0.216 324 A C 2.326 179.924 177.584 0.023 0.000 1.170 324 A CA 1.474 53.521 52.037 0.016 0.000 0.645 324 A CB 0.047 19.068 19.000 0.036 0.000 0.816 324 A HN 0.498 nan 8.150 nan 0.000 0.447 325 S N -0.134 115.563 115.700 -0.006 0.000 2.603 325 S HA 0.148 4.618 4.470 -0.001 0.000 0.220 325 S C 1.434 176.022 174.600 -0.021 0.000 0.967 325 S CA 0.084 58.284 58.200 0.001 0.000 0.920 325 S CB -0.418 62.776 63.200 -0.010 0.000 0.773 325 S HN 0.530 nan 8.310 nan 0.000 0.529 326 I N 1.818 122.363 120.570 -0.041 0.000 2.127 326 I HA -0.260 3.910 4.170 -0.001 0.000 0.241 326 I C 2.454 178.532 176.117 -0.065 0.000 1.075 326 I CA 1.703 62.964 61.300 -0.066 0.000 1.334 326 I CB -0.392 37.565 38.000 -0.072 0.000 1.040 326 I HN 0.269 nan 8.210 nan 0.000 0.405 327 D N 1.036 121.443 120.400 0.011 0.000 2.104 327 D HA -0.221 4.418 4.640 -0.001 0.000 0.194 327 D C 2.139 178.492 176.300 0.088 0.000 0.994 327 D CA 1.696 55.749 54.000 0.089 0.000 0.830 327 D CB 0.060 41.045 40.800 0.308 0.000 0.959 327 D HN 0.194 nan 8.370 nan 0.000 0.452 328 K N -0.511 119.993 120.400 0.173 0.000 2.057 328 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 328 K C 2.305 178.952 176.600 0.078 0.000 1.049 328 K CA 1.004 57.406 56.287 0.193 0.000 0.931 328 K CB -0.070 32.502 32.500 0.120 0.000 0.714 328 K HN 0.239 nan 8.250 nan 0.000 0.440 329 Q N 0.752 120.545 119.800 -0.011 0.000 2.187 329 Q HA -0.101 4.238 4.340 -0.001 0.000 0.199 329 Q C 1.685 177.611 176.000 -0.122 0.000 0.957 329 Q CA 1.031 56.801 55.803 -0.054 0.000 0.857 329 Q CB -0.113 28.593 28.738 -0.052 0.000 0.929 329 Q HN 0.340 nan 8.270 nan 0.000 0.453 330 D N 0.155 120.433 120.400 -0.203 0.000 2.097 330 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 330 D C 1.695 177.810 176.300 -0.309 0.000 0.984 330 D CA 0.914 54.727 54.000 -0.312 0.000 0.826 330 D CB 0.199 40.504 40.800 -0.826 0.000 0.973 330 D HN 0.314 nan 8.370 nan 0.000 0.460 331 H N 0.056 119.018 119.070 -0.181 0.000 2.387 331 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 331 H C 1.590 176.885 175.328 -0.054 0.000 1.090 331 H CA 1.276 57.346 56.048 0.037 0.000 1.332 331 H CB -0.085 29.747 29.762 0.117 0.000 1.386 331 H HN 0.127 nan 8.280 nan 0.000 0.516 332 A N 0.453 123.275 122.820 0.003 0.000 2.259 332 A HA 0.387 4.706 4.320 -0.001 0.000 0.208 332 A C 1.495 178.939 177.584 -0.234 0.000 1.201 332 A CA 0.704 52.698 52.037 -0.072 0.000 0.824 332 A CB -0.450 18.522 19.000 -0.047 0.000 0.838 332 A HN 0.418 nan 8.150 nan 0.000 0.485 333 A N -0.053 122.474 122.820 -0.487 0.000 2.745 333 A HA -0.193 4.127 4.320 -0.001 0.000 0.296 333 A C 0.241 177.431 177.584 -0.656 0.000 1.500 333 A CA 0.969 52.374 52.037 -1.054 0.000 0.766 333 A CB -2.250 16.378 19.000 -0.620 0.000 1.030 333 A HN 0.634 nan 8.150 nan 0.000 0.489 334 N N -0.595 117.864 118.700 -0.402 0.000 2.626 334 N HA 0.404 5.144 4.740 -0.001 0.000 0.249 334 N C -1.932 173.550 175.510 -0.047 0.000 1.021 334 N CA -1.722 51.234 53.050 -0.157 0.000 0.886 334 N CB 1.323 39.756 38.487 -0.090 0.000 1.149 334 N HN 0.045 nan 8.380 nan 0.000 0.517 335 P HA -0.083 nan 4.420 nan 0.000 0.215 335 P C 1.284 178.602 177.300 0.031 0.000 1.157 335 P CA 1.083 64.244 63.100 0.103 0.000 0.874 335 P CB 0.422 32.196 31.700 0.123 0.000 0.790 336 c N -1.123 117.491 118.600 0.024 0.000 2.429 336 c HA -0.037 4.533 4.570 -0.001 0.000 0.277 336 c C 2.960 177.117 174.090 0.112 0.000 1.262 336 c CA 1.575 57.954 56.329 0.084 0.000 1.733 336 c CB -2.012 40.554 42.510 0.093 0.000 2.010 336 c HN 0.312 nan 8.230 nan 0.000 0.483 337 G N -0.710 108.118 108.800 0.047 0.000 2.418 337 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.217 337 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.217 337 G C 1.575 176.440 174.900 -0.059 0.000 1.158 337 G CA 0.977 46.078 45.100 0.001 0.000 0.771 337 G HN 0.682 nan 8.290 nan 0.000 0.545 338 Q N -0.104 119.671 119.800 -0.042 0.000 2.020 338 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 338 Q C 2.585 178.527 176.000 -0.097 0.000 0.982 338 Q CA 1.308 57.076 55.803 -0.058 0.000 0.838 338 Q CB -0.221 28.515 28.738 -0.002 0.000 0.899 338 Q HN 0.537 nan 8.270 nan 0.000 0.423 339 I N 0.450 120.971 120.570 -0.081 0.000 2.252 339 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 339 I C 2.399 178.280 176.117 -0.393 0.000 1.102 339 I CA 1.096 62.328 61.300 -0.114 0.000 1.385 339 I CB -0.620 37.370 38.000 -0.017 0.000 1.064 339 I HN 0.378 nan 8.210 nan 0.000 0.414 340 G N 0.397 108.824 108.800 -0.622 0.000 2.442 340 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.219 340 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.219 340 G C 1.525 175.994 174.900 -0.718 0.000 1.141 340 G CA 0.645 44.978 45.100 -1.278 0.000 0.763 340 G HN 0.290 nan 8.290 nan 0.000 0.554 341 E N 0.315 120.274 120.200 -0.402 0.000 2.285 341 E HA -0.028 4.322 4.350 -0.001 0.000 0.194 341 E C 2.652 179.086 176.600 -0.277 0.000 0.997 341 E CA 0.880 57.110 56.400 -0.283 0.000 0.845 341 E CB -0.445 29.148 29.700 -0.178 0.000 0.782 341 E HN 0.360 nan 8.360 nan 0.000 0.491 342 T N 0.717 115.100 114.554 -0.285 0.000 2.896 342 T HA -0.036 4.313 4.350 -0.001 0.000 0.263 342 T C 2.149 176.608 174.700 -0.401 0.000 1.050 342 T CA 0.683 62.607 62.100 -0.293 0.000 1.140 342 T CB -0.082 68.659 68.868 -0.211 0.000 0.877 342 T HN -0.038 nan 8.240 nan 0.000 0.457 343 V N 1.909 121.604 119.914 -0.366 0.000 2.343 343 V HA -0.185 3.934 4.120 -0.001 0.000 0.247 343 V C 2.438 178.358 176.094 -0.288 0.000 1.051 343 V CA 1.882 64.004 62.300 -0.296 0.000 1.036 343 V CB -0.582 31.064 31.823 -0.296 0.000 0.654 343 V HN 0.426 nan 8.190 nan 0.000 0.451 344 D N -0.216 119.995 120.400 -0.315 0.000 2.092 344 D HA -0.194 4.446 4.640 -0.001 0.000 0.193 344 D C 1.944 178.114 176.300 -0.216 0.000 0.994 344 D CA 1.412 55.268 54.000 -0.240 0.000 0.828 344 D CB -0.218 40.436 40.800 -0.244 0.000 0.963 344 D HN 0.279 nan 8.370 nan 0.000 0.450 345 L N 0.625 121.702 121.223 -0.243 0.000 2.083 345 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 345 L C 1.694 178.412 176.870 -0.253 0.000 1.083 345 L CA 2.018 56.722 54.840 -0.227 0.000 0.752 345 L CB -0.940 40.979 42.059 -0.232 0.000 0.899 345 L HN 0.045 nan 8.230 nan 0.000 0.433 346 D N -0.782 119.413 120.400 -0.342 0.000 2.149 346 D HA -0.242 4.398 4.640 -0.001 0.000 0.198 346 D C 1.985 178.162 176.300 -0.205 0.000 0.990 346 D CA 1.565 55.355 54.000 -0.349 0.000 0.839 346 D CB 0.002 40.495 40.800 -0.512 0.000 0.948 346 D HN 0.552 nan 8.370 nan 0.000 0.460 347 E N -0.361 119.741 120.200 -0.164 0.000 2.077 347 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 347 E C 2.132 178.670 176.600 -0.103 0.000 0.989 347 E CA 0.966 57.302 56.400 -0.107 0.000 0.800 347 E CB -0.166 29.480 29.700 -0.089 0.000 0.746 347 E HN 0.402 nan 8.360 nan 0.000 0.452 348 A N 0.751 123.498 122.820 -0.121 0.000 1.898 348 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 348 A C 2.472 179.994 177.584 -0.103 0.000 1.181 348 A CA 1.092 53.063 52.037 -0.109 0.000 0.620 348 A CB -0.600 18.330 19.000 -0.118 0.000 0.819 348 A HN 0.120 nan 8.150 nan 0.000 0.442 349 V N 0.185 120.022 119.914 -0.127 0.000 2.407 349 V HA -0.337 3.783 4.120 -0.001 0.000 0.248 349 V C 2.626 178.662 176.094 -0.096 0.000 1.055 349 V CA 2.250 64.479 62.300 -0.118 0.000 1.049 349 V CB -0.989 30.742 31.823 -0.154 0.000 0.662 349 V HN 0.636 nan 8.190 nan 0.000 0.455 350 Q N -0.402 119.341 119.800 -0.096 0.000 2.050 350 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 350 Q C 2.556 178.530 176.000 -0.043 0.000 0.980 350 Q CA 1.344 57.104 55.803 -0.071 0.000 0.840 350 Q CB -0.247 28.455 28.738 -0.060 0.000 0.898 350 Q HN 0.552 nan 8.270 nan 0.000 0.424 351 R N 0.333 120.810 120.500 -0.039 0.000 2.081 351 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 351 R C 2.154 178.469 176.300 0.025 0.000 1.131 351 R CA 1.260 57.353 56.100 -0.012 0.000 0.960 351 R CB -0.778 29.502 30.300 -0.034 0.000 0.856 351 R HN 0.249 nan 8.270 nan 0.000 0.436 352 A N 1.216 124.040 122.820 0.006 0.000 1.933 352 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 352 A C 2.164 179.808 177.584 0.099 0.000 1.175 352 A CA 1.000 53.073 52.037 0.059 0.000 0.628 352 A CB -0.333 18.675 19.000 0.013 0.000 0.814 352 A HN 0.107 nan 8.150 nan 0.000 0.444 353 L N -0.104 121.121 121.223 0.003 0.000 2.109 353 L HA -0.051 4.288 4.340 -0.001 0.000 0.207 353 L C 2.247 179.081 176.870 -0.060 0.000 1.086 353 L CA 1.804 56.595 54.840 -0.081 0.000 0.760 353 L CB -0.888 41.075 42.059 -0.160 0.000 0.910 353 L HN 0.491 nan 8.230 nan 0.000 0.437 354 E N -1.433 118.766 120.200 -0.002 0.000 2.051 354 E HA -0.291 4.059 4.350 -0.001 0.000 0.192 354 E C 2.054 178.698 176.600 0.073 0.000 0.991 354 E CA 1.596 58.008 56.400 0.018 0.000 0.799 354 E CB -0.289 29.430 29.700 0.033 0.000 0.748 354 E HN 0.428 nan 8.360 nan 0.000 0.449 355 F N 1.321 121.270 119.950 -0.002 0.000 2.113 355 F HA -0.123 4.404 4.527 -0.001 0.000 0.297 355 F C 2.173 178.004 175.800 0.053 0.000 1.103 355 F CA 1.471 59.491 58.000 0.033 0.000 1.248 355 F CB -0.352 38.683 39.000 0.058 0.000 0.999 355 F HN -0.055 nan 8.300 nan 0.000 0.475 356 A N 0.268 123.126 122.820 0.063 0.000 1.972 356 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 356 A C 2.318 179.899 177.584 -0.005 0.000 1.169 356 A CA 1.763 53.790 52.037 -0.016 0.000 0.635 356 A CB -0.854 18.276 19.000 0.216 0.000 0.810 356 A HN 0.505 nan 8.150 nan 0.000 0.446 357 K N 0.428 120.813 120.400 -0.026 0.000 2.097 357 K HA -0.187 4.133 4.320 -0.001 0.000 0.205 357 K C 2.103 178.685 176.600 -0.031 0.000 1.050 357 K CA 1.731 58.020 56.287 0.003 0.000 0.938 357 K CB -0.148 32.301 32.500 -0.086 0.000 0.718 357 K HN 0.661 nan 8.250 nan 0.000 0.442 358 K N -0.240 120.097 120.400 -0.105 0.000 2.137 358 K HA -0.072 4.248 4.320 -0.001 0.000 0.202 358 K C 1.950 178.443 176.600 -0.178 0.000 1.052 358 K CA 0.845 57.065 56.287 -0.112 0.000 0.961 358 K CB -0.105 32.343 32.500 -0.087 0.000 0.741 358 K HN -0.021 nan 8.250 nan 0.000 0.452 359 E N 1.183 121.163 120.200 -0.366 0.000 2.077 359 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 359 E C 1.309 177.790 176.600 -0.199 0.000 0.989 359 E CA 1.770 57.934 56.400 -0.393 0.000 0.800 359 E CB -0.208 28.983 29.700 -0.849 0.000 0.746 359 E HN 0.618 nan 8.360 nan 0.000 0.452 360 G N 0.705 109.418 108.800 -0.146 0.000 2.205 360 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.261 360 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.261 360 G C 0.603 175.458 174.900 -0.075 0.000 0.980 360 G CA 0.486 45.541 45.100 -0.075 0.000 0.632 360 G HN 0.365 nan 8.290 nan 0.000 0.533 361 N N 0.612 119.262 118.700 -0.083 0.000 2.451 361 N HA 0.177 4.917 4.740 -0.001 0.000 0.271 361 N C -0.634 174.841 175.510 -0.057 0.000 1.410 361 N CA 0.180 53.194 53.050 -0.061 0.000 0.884 361 N CB 1.206 39.667 38.487 -0.043 0.000 1.332 361 N HN 0.266 nan 8.380 nan 0.000 0.498 362 T N 1.493 116.017 114.554 -0.049 0.000 2.779 362 T HA 0.330 4.680 4.350 -0.001 0.000 0.280 362 T C -0.358 174.349 174.700 0.011 0.000 0.987 362 T CA -0.432 61.660 62.100 -0.014 0.000 0.966 362 T CB 1.975 70.880 68.868 0.062 0.000 0.933 362 T HN 0.019 nan 8.240 nan 0.000 0.442 363 L N 5.339 126.559 121.223 -0.005 0.000 2.275 363 L HA 0.678 5.018 4.340 -0.001 0.000 0.288 363 L C -0.957 175.935 176.870 0.037 0.000 1.046 363 L CA -0.299 54.546 54.840 0.009 0.000 0.805 363 L CB 0.789 42.853 42.059 0.009 0.000 1.193 363 L HN 0.423 nan 8.230 nan 0.000 0.426 364 V N 6.897 126.862 119.914 0.085 0.000 2.448 364 V HA 0.534 4.653 4.120 -0.001 0.000 0.295 364 V C -0.074 176.037 176.094 0.029 0.000 1.025 364 V CA -0.430 61.911 62.300 0.068 0.000 0.859 364 V CB 1.634 33.532 31.823 0.126 0.000 0.988 364 V HN 0.654 nan 8.190 nan 0.000 0.431 365 I N 4.466 125.018 120.570 -0.031 0.000 2.545 365 I HA 0.610 4.780 4.170 -0.001 0.000 0.292 365 I C -0.881 175.166 176.117 -0.117 0.000 1.040 365 I CA -0.831 60.428 61.300 -0.067 0.000 1.068 365 I CB 2.383 40.334 38.000 -0.081 0.000 1.251 365 I HN 0.281 nan 8.210 nan 0.000 0.424 366 V N 4.618 124.454 119.914 -0.129 0.000 2.483 366 V HA 0.723 4.842 4.120 -0.001 0.000 0.297 366 V C -0.187 175.789 176.094 -0.197 0.000 1.027 366 V CA -0.238 61.967 62.300 -0.158 0.000 0.855 366 V CB 1.721 33.465 31.823 -0.133 0.000 0.995 366 V HN 0.895 nan 8.190 nan 0.000 0.424 367 T N 2.788 117.203 114.554 -0.231 0.000 2.649 367 T HA 0.842 5.192 4.350 -0.001 0.000 0.305 367 T C -1.473 173.107 174.700 -0.200 0.000 1.409 367 T CA 0.375 62.325 62.100 -0.250 0.000 1.021 367 T CB 1.826 70.455 68.868 -0.400 0.000 1.726 367 T HN 1.132 nan 8.240 nan 0.000 0.475 368 A N 0.415 123.159 122.820 -0.126 0.000 2.479 368 A HA 0.680 5.000 4.320 -0.001 0.000 0.296 368 A C 0.432 178.022 177.584 0.010 0.000 1.121 368 A CA 0.057 52.036 52.037 -0.097 0.000 0.743 368 A CB 1.296 20.235 19.000 -0.101 0.000 1.323 368 A HN 0.871 nan 8.150 nan 0.000 0.415 369 D N -0.389 119.993 120.400 -0.030 0.000 2.194 369 D HA 0.107 4.746 4.640 -0.001 0.000 0.204 369 D C 0.481 176.699 176.300 -0.137 0.000 0.964 369 D CA 1.970 56.074 54.000 0.173 0.000 0.846 369 D CB -0.304 40.693 40.800 0.327 0.000 0.962 369 D HN 0.821 nan 8.370 nan 0.000 0.490 370 H N -2.691 116.268 119.070 -0.184 0.000 2.917 370 H HA 0.705 5.261 4.556 -0.001 0.000 0.299 370 H C -1.338 173.861 175.328 -0.213 0.000 1.418 370 H CA -0.898 54.806 56.048 -0.573 0.000 1.138 370 H CB 0.662 30.188 29.762 -0.393 0.000 1.830 370 H HN 0.076 nan 8.280 nan 0.000 0.514 371 A N 0.406 123.238 122.820 0.019 0.000 2.257 371 A HA 0.534 4.854 4.320 -0.001 0.000 0.289 371 A C -0.467 177.239 177.584 0.203 0.000 1.095 371 A CA -0.219 51.899 52.037 0.134 0.000 0.836 371 A CB 0.459 19.572 19.000 0.188 0.000 1.111 371 A HN 0.763 nan 8.150 nan 0.000 0.497 372 H N -1.677 117.460 119.070 0.110 0.000 3.196 372 H HA 0.642 5.197 4.556 -0.001 0.000 0.303 372 H C 1.153 176.513 175.328 0.053 0.000 1.605 372 H CA 0.212 56.307 56.048 0.078 0.000 1.351 372 H CB 1.810 31.584 29.762 0.020 0.000 1.860 372 H HN 0.598 nan 8.280 nan 0.000 0.697 373 A N 0.215 123.281 122.820 0.410 0.000 1.935 373 A HA 0.004 4.324 4.320 -0.001 0.000 0.214 373 A C 0.870 178.466 177.584 0.021 0.000 1.178 373 A CA 0.866 53.037 52.037 0.224 0.000 0.640 373 A CB -0.662 18.539 19.000 0.336 0.000 0.825 373 A HN 0.560 nan 8.150 nan 0.000 0.447 374 S N 0.196 115.831 115.700 -0.107 0.000 2.552 374 S HA 0.305 4.774 4.470 -0.001 0.000 0.289 374 S C -0.297 174.171 174.600 -0.220 0.000 1.304 374 S CA -0.105 57.838 58.200 -0.427 0.000 1.063 374 S CB 0.426 63.356 63.200 -0.451 0.000 0.848 374 S HN 0.509 nan 8.310 nan 0.000 0.499 375 Q N 1.613 121.263 119.800 -0.250 0.000 2.372 375 Q HA 0.506 4.846 4.340 -0.001 0.000 0.273 375 Q C -1.038 174.897 176.000 -0.108 0.000 1.078 375 Q CA -0.608 55.125 55.803 -0.115 0.000 0.806 375 Q CB 2.256 30.951 28.738 -0.071 0.000 1.332 375 Q HN 0.760 nan 8.270 nan 0.000 0.435 376 I N 3.065 123.604 120.570 -0.052 0.000 2.312 376 I HA 0.260 4.430 4.170 -0.001 0.000 0.291 376 I C 0.002 176.110 176.117 -0.016 0.000 1.031 376 I CA -0.560 60.724 61.300 -0.026 0.000 1.293 376 I CB 0.690 38.690 38.000 -0.001 0.000 1.403 376 I HN 0.307 nan 8.210 nan 0.000 0.484 377 V N 3.378 123.284 119.914 -0.014 0.000 3.113 377 V HA 0.850 4.970 4.120 -0.001 0.000 0.316 377 V C 0.380 176.473 176.094 -0.003 0.000 1.125 377 V CA -1.077 61.218 62.300 -0.007 0.000 1.026 377 V CB 1.523 33.341 31.823 -0.008 0.000 1.080 377 V HN 0.728 nan 8.190 nan 0.000 0.444 378 A N 1.795 124.613 122.820 -0.004 0.000 2.507 378 A HA 0.451 4.771 4.320 -0.001 0.000 0.235 378 A C -1.251 176.329 177.584 -0.008 0.000 1.070 378 A CA -0.160 51.874 52.037 -0.005 0.000 0.768 378 A CB -0.631 18.365 19.000 -0.007 0.000 1.011 378 A HN 0.868 nan 8.150 nan 0.000 0.502 379 P HA -0.120 nan 4.420 nan 0.000 0.220 379 P C 0.251 177.537 177.300 -0.024 0.000 1.148 379 P CA 1.797 64.891 63.100 -0.011 0.000 0.803 379 P CB -0.117 31.578 31.700 -0.008 0.000 0.782 380 D N -3.113 117.269 120.400 -0.029 0.000 2.342 380 D HA 0.010 4.650 4.640 -0.001 0.000 0.221 380 D C -0.090 176.175 176.300 -0.059 0.000 1.101 380 D CA -0.139 53.834 54.000 -0.045 0.000 0.837 380 D CB -0.936 39.842 40.800 -0.036 0.000 0.938 380 D HN -0.105 nan 8.370 nan 0.000 0.508 381 T N 1.026 115.551 114.554 -0.048 0.000 2.902 381 T HA 0.012 4.362 4.350 -0.001 0.000 0.301 381 T C 0.168 174.815 174.700 -0.088 0.000 1.012 381 T CA 0.030 62.103 62.100 -0.045 0.000 1.151 381 T CB 0.825 69.681 68.868 -0.021 0.000 0.946 381 T HN 0.084 nan 8.240 nan 0.000 0.542 382 K N 2.320 122.670 120.400 -0.083 0.000 2.414 382 K HA 0.570 4.890 4.320 -0.001 0.000 0.251 382 K C -0.420 176.200 176.600 0.033 0.000 1.037 382 K CA -0.395 55.808 56.287 -0.140 0.000 0.980 382 K CB 1.018 33.430 32.500 -0.147 0.000 1.280 382 K HN 0.704 nan 8.250 nan 0.000 0.451 383 A N 3.169 126.044 122.820 0.090 0.000 2.311 383 A HA 0.548 4.868 4.320 -0.001 0.000 0.334 383 A C -1.829 175.899 177.584 0.239 0.000 1.139 383 A CA -1.324 50.798 52.037 0.141 0.000 0.830 383 A CB 0.533 19.593 19.000 0.100 0.000 1.234 383 A HN 0.497 nan 8.150 nan 0.000 0.483 384 P HA 0.052 nan 4.420 nan 0.000 0.227 384 P C 0.920 178.401 177.300 0.301 0.000 1.161 384 P CA 1.298 64.567 63.100 0.281 0.000 0.788 384 P CB 0.318 32.115 31.700 0.161 0.000 0.822 385 G N 0.414 109.359 108.800 0.242 0.000 2.882 385 G HA2 0.498 4.458 3.960 -0.001 0.000 0.164 385 G HA3 0.498 4.458 3.960 -0.001 0.000 0.164 385 G C -0.602 174.459 174.900 0.269 0.000 1.429 385 G CA -0.609 44.632 45.100 0.234 0.000 1.059 385 G HN 0.042 nan 8.290 nan 0.000 0.581 386 L N 1.276 122.640 121.223 0.236 0.000 2.275 386 L HA 0.509 4.848 4.340 -0.001 0.000 0.288 386 L C 0.102 177.121 176.870 0.249 0.000 1.046 386 L CA -0.547 54.427 54.840 0.222 0.000 0.805 386 L CB 1.562 43.732 42.059 0.186 0.000 1.193 386 L HN 0.642 nan 8.230 nan 0.000 0.426 387 T N 0.288 114.948 114.554 0.177 0.000 2.906 387 T HA 0.633 4.983 4.350 -0.001 0.000 0.295 387 T C -0.881 173.895 174.700 0.126 0.000 1.075 387 T CA -0.885 61.305 62.100 0.150 0.000 1.005 387 T CB 2.640 71.558 68.868 0.083 0.000 1.136 387 T HN 0.591 nan 8.240 nan 0.000 0.498 388 Q N 0.030 119.902 119.800 0.120 0.000 2.353 388 Q HA 0.640 4.980 4.340 -0.001 0.000 0.275 388 Q C -1.965 174.084 176.000 0.080 0.000 1.029 388 Q CA -0.981 54.881 55.803 0.097 0.000 0.848 388 Q CB 2.187 30.995 28.738 0.118 0.000 1.390 388 Q HN 1.147 nan 8.270 nan 0.000 0.401 389 A N 3.663 126.521 122.820 0.064 0.000 2.305 389 A HA 0.795 5.114 4.320 -0.001 0.000 0.322 389 A C -1.305 176.328 177.584 0.082 0.000 1.187 389 A CA -0.478 51.595 52.037 0.060 0.000 0.825 389 A CB 0.605 19.627 19.000 0.038 0.000 1.164 389 A HN 0.655 nan 8.150 nan 0.000 0.498 390 L N 1.747 123.036 121.223 0.109 0.000 2.370 390 L HA 0.388 4.728 4.340 -0.001 0.000 0.266 390 L C -0.274 176.690 176.870 0.158 0.000 1.002 390 L CA -0.578 54.366 54.840 0.173 0.000 0.818 390 L CB 2.303 44.522 42.059 0.267 0.000 1.325 390 L HN 0.777 nan 8.230 nan 0.000 0.418 391 N N 0.564 119.355 118.700 0.151 0.000 2.408 391 N HA 0.323 5.063 4.740 -0.001 0.000 0.257 391 N C -0.260 175.185 175.510 -0.109 0.000 1.064 391 N CA -0.331 52.736 53.050 0.029 0.000 0.952 391 N CB 1.130 39.617 38.487 -0.001 0.000 1.093 391 N HN 0.666 nan 8.380 nan 0.000 0.490 392 T N -1.192 113.266 114.554 -0.159 0.000 2.810 392 T HA 0.165 4.515 4.350 -0.001 0.000 0.277 392 T C 1.208 175.697 174.700 -0.352 0.000 0.973 392 T CA -0.660 61.223 62.100 -0.363 0.000 0.949 392 T CB 1.295 70.066 68.868 -0.161 0.000 1.075 392 T HN 0.333 nan 8.240 nan 0.000 0.537 393 K N -0.148 120.028 120.400 -0.373 0.000 2.209 393 K HA -0.133 4.186 4.320 -0.001 0.000 0.204 393 K C 0.943 177.454 176.600 -0.148 0.000 1.048 393 K CA 1.351 57.493 56.287 -0.241 0.000 0.940 393 K CB -0.311 32.079 32.500 -0.183 0.000 0.729 393 K HN 0.561 nan 8.250 nan 0.000 0.451 394 D N -0.201 120.124 120.400 -0.125 0.000 2.363 394 D HA -0.018 4.621 4.640 -0.001 0.000 0.226 394 D C 0.843 177.099 176.300 -0.072 0.000 1.020 394 D CA 1.028 54.980 54.000 -0.081 0.000 0.892 394 D CB 0.239 41.002 40.800 -0.062 0.000 0.900 394 D HN 0.493 nan 8.370 nan 0.000 0.531 395 G N 0.493 109.239 108.800 -0.089 0.000 2.160 395 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.244 395 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.244 395 G C 0.263 175.132 174.900 -0.051 0.000 1.022 395 G CA 0.323 45.382 45.100 -0.069 0.000 0.741 395 G HN 0.642 nan 8.290 nan 0.000 0.508 396 A N -1.451 121.339 122.820 -0.051 0.000 2.485 396 A HA 0.923 5.242 4.320 -0.001 0.000 0.292 396 A C -0.180 177.393 177.584 -0.018 0.000 1.147 396 A CA -0.288 51.731 52.037 -0.030 0.000 0.750 396 A CB 1.923 20.908 19.000 -0.025 0.000 1.331 396 A HN 1.172 nan 8.150 nan 0.000 0.419 397 V N 1.332 121.245 119.914 -0.003 0.000 2.481 397 V HA 0.504 4.624 4.120 -0.001 0.000 0.286 397 V C 0.048 176.158 176.094 0.027 0.000 1.042 397 V CA -0.076 62.234 62.300 0.016 0.000 0.928 397 V CB 1.261 33.092 31.823 0.013 0.000 0.986 397 V HN 0.873 nan 8.190 nan 0.000 0.462 398 M N 5.349 124.981 119.600 0.054 0.000 2.321 398 M HA 0.638 5.117 4.480 -0.001 0.000 0.315 398 M C -1.541 174.795 176.300 0.060 0.000 1.052 398 M CA -0.448 54.887 55.300 0.059 0.000 0.936 398 M CB 1.866 34.522 32.600 0.092 0.000 1.639 398 M HN 0.427 nan 8.290 nan 0.000 0.433 399 V N 5.733 125.670 119.914 0.038 0.000 2.547 399 V HA 0.542 4.661 4.120 -0.001 0.000 0.299 399 V C -0.347 175.760 176.094 0.023 0.000 1.040 399 V CA -0.526 61.794 62.300 0.035 0.000 0.913 399 V CB 1.973 33.806 31.823 0.017 0.000 0.992 399 V HN 0.934 nan 8.190 nan 0.000 0.449 400 M N 2.735 122.353 119.600 0.031 0.000 2.393 400 M HA 0.502 4.981 4.480 -0.001 0.000 0.316 400 M C -0.549 175.715 176.300 -0.060 0.000 1.087 400 M CA -0.080 55.199 55.300 -0.035 0.000 0.937 400 M CB 2.303 34.899 32.600 -0.007 0.000 1.668 400 M HN 0.606 nan 8.290 nan 0.000 0.438 401 S N 1.781 117.363 115.700 -0.196 0.000 2.500 401 S HA 0.631 5.101 4.470 -0.001 0.000 0.301 401 S C -1.693 172.706 174.600 -0.335 0.000 1.092 401 S CA -0.494 57.635 58.200 -0.119 0.000 1.030 401 S CB 0.974 64.154 63.200 -0.033 0.000 1.031 401 S HN 0.470 nan 8.310 nan 0.000 0.483 402 Y N 0.846 121.183 120.300 0.061 0.000 2.447 402 Y HA 0.503 5.053 4.550 -0.000 0.000 0.325 402 Y C 0.960 176.907 175.900 0.078 0.000 0.976 402 Y CA -0.735 57.405 58.100 0.066 0.000 1.280 402 Y CB 1.484 39.980 38.460 0.060 0.000 1.104 402 Y HN 0.839 nan 8.280 nan 0.000 0.486 403 G N 1.539 110.427 108.800 0.147 0.000 4.100 403 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.294 403 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.294 403 G C 0.347 175.316 174.900 0.114 0.000 1.040 403 G CA -0.359 44.819 45.100 0.131 0.000 0.829 403 G HN 0.574 nan 8.290 nan 0.000 0.505 404 N N -0.826 117.952 118.700 0.130 0.000 2.187 404 N HA 0.192 4.932 4.740 -0.001 0.000 0.212 404 N C -0.157 175.416 175.510 0.106 0.000 1.152 404 N CA -0.339 52.776 53.050 0.109 0.000 0.872 404 N CB 0.922 39.473 38.487 0.106 0.000 1.025 404 N HN -0.011 nan 8.380 nan 0.000 0.514 405 S N -0.668 115.099 115.700 0.113 0.000 2.543 405 S HA 0.281 4.751 4.470 -0.001 0.000 0.273 405 S C -0.410 174.236 174.600 0.078 0.000 1.152 405 S CA -0.553 57.703 58.200 0.093 0.000 0.910 405 S CB 1.182 64.445 63.200 0.106 0.000 1.105 405 S HN 0.191 nan 8.310 nan 0.000 0.465 406 E N 1.293 121.525 120.200 0.054 0.000 2.447 406 E HA 0.090 4.439 4.350 -0.001 0.000 0.195 406 E C -0.052 176.565 176.600 0.028 0.000 1.028 406 E CA 0.179 56.599 56.400 0.034 0.000 0.876 406 E CB 0.332 30.042 29.700 0.017 0.000 0.885 406 E HN 0.503 nan 8.360 nan 0.000 0.500 407 E N 1.154 121.377 120.200 0.037 0.000 2.620 407 E HA -0.058 4.292 4.350 -0.001 0.000 0.255 407 E C 0.969 177.589 176.600 0.035 0.000 1.346 407 E CA 0.125 56.542 56.400 0.029 0.000 1.013 407 E CB 0.447 30.166 29.700 0.031 0.000 1.131 407 E HN 0.032 nan 8.360 nan 0.000 0.608 408 D N -0.403 120.012 120.400 0.025 0.000 2.104 408 D HA -0.145 4.495 4.640 -0.001 0.000 0.194 408 D C 0.352 176.677 176.300 0.041 0.000 0.994 408 D CA 1.119 55.133 54.000 0.023 0.000 0.830 408 D CB -0.485 40.322 40.800 0.010 0.000 0.959 408 D HN 0.216 nan 8.370 nan 0.000 0.452 409 S N -0.089 115.648 115.700 0.062 0.000 2.525 409 S HA 0.315 4.784 4.470 -0.001 0.000 0.290 409 S C -0.009 174.706 174.600 0.192 0.000 1.152 409 S CA -0.997 57.276 58.200 0.122 0.000 1.072 409 S CB 2.354 65.623 63.200 0.115 0.000 1.027 409 S HN -0.018 nan 8.310 nan 0.000 0.500 410 Q N 2.129 122.079 119.800 0.250 0.000 2.340 410 Q HA 0.381 4.721 4.340 -0.001 0.000 0.249 410 Q C 0.006 176.250 176.000 0.406 0.000 0.957 410 Q CA 0.115 56.088 55.803 0.282 0.000 0.882 410 Q CB 0.720 29.637 28.738 0.298 0.000 1.235 410 Q HN 0.777 nan 8.270 nan 0.000 0.439 411 E N 0.946 121.308 120.200 0.270 0.000 2.254 411 E HA 0.263 4.612 4.350 -0.001 0.000 0.261 411 E C -0.460 176.117 176.600 -0.037 0.000 1.051 411 E CA -0.827 55.684 56.400 0.185 0.000 0.902 411 E CB 0.763 30.532 29.700 0.115 0.000 1.168 411 E HN 0.354 nan 8.360 nan 0.000 0.423 412 N N 0.571 119.147 118.700 -0.207 0.000 2.444 412 N HA 0.171 4.911 4.740 -0.001 0.000 0.255 412 N C -0.455 175.000 175.510 -0.092 0.000 1.255 412 N CA 0.063 52.893 53.050 -0.366 0.000 0.933 412 N CB 0.756 38.962 38.487 -0.469 0.000 1.143 412 N HN 0.494 nan 8.380 nan 0.000 0.453 413 T N -4.321 110.238 114.554 0.009 0.000 2.907 413 T HA 0.642 4.991 4.350 -0.001 0.000 0.290 413 T C 0.749 175.562 174.700 0.189 0.000 1.066 413 T CA -0.953 61.204 62.100 0.094 0.000 1.012 413 T CB 1.552 70.482 68.868 0.104 0.000 1.184 413 T HN 0.331 nan 8.240 nan 0.000 0.522 414 G N 0.187 109.109 108.800 0.203 0.000 3.337 414 G HA2 0.355 4.315 3.960 -0.001 0.000 0.246 414 G HA3 0.355 4.315 3.960 -0.001 0.000 0.246 414 G C 0.367 175.408 174.900 0.236 0.000 1.131 414 G CA -0.410 44.863 45.100 0.287 0.000 0.773 414 G HN 0.698 nan 8.290 nan 0.000 0.544 415 S N 0.628 116.460 115.700 0.219 0.000 2.573 415 S HA 0.207 4.677 4.470 -0.001 0.000 0.277 415 S C 0.794 175.525 174.600 0.218 0.000 1.346 415 S CA -0.441 57.857 58.200 0.164 0.000 1.034 415 S CB 0.637 63.927 63.200 0.149 0.000 0.879 415 S HN 0.673 nan 8.310 nan 0.000 0.528 416 Q N 1.235 121.110 119.800 0.126 0.000 2.492 416 Q HA 0.513 4.852 4.340 -0.001 0.000 0.238 416 Q C -0.677 175.475 176.000 0.253 0.000 1.045 416 Q CA -0.510 55.388 55.803 0.157 0.000 0.934 416 Q CB 0.130 28.937 28.738 0.115 0.000 1.276 416 Q HN 0.444 nan 8.270 nan 0.000 0.521 417 L N -2.935 118.479 121.223 0.318 0.000 2.568 417 L HA 0.556 4.896 4.340 -0.001 0.000 0.257 417 L C -0.583 176.372 176.870 0.142 0.000 1.024 417 L CA -1.309 53.666 54.840 0.226 0.000 0.854 417 L CB 1.493 43.693 42.059 0.236 0.000 1.460 417 L HN 0.750 nan 8.230 nan 0.000 0.409 418 R N 0.927 121.457 120.500 0.050 0.000 2.640 418 R HA 0.507 4.846 4.340 -0.001 0.000 0.270 418 R C -0.990 175.216 176.300 -0.158 0.000 1.024 418 R CA 0.160 56.243 56.100 -0.029 0.000 1.085 418 R CB 0.287 30.575 30.300 -0.019 0.000 0.963 418 R HN 0.858 nan 8.270 nan 0.000 0.426 419 I N 2.774 123.223 120.570 -0.202 0.000 2.582 419 I HA 0.587 4.757 4.170 -0.001 0.000 0.292 419 I C -1.508 174.512 176.117 -0.161 0.000 1.066 419 I CA -0.477 60.631 61.300 -0.320 0.000 1.053 419 I CB 2.001 39.650 38.000 -0.586 0.000 1.241 419 I HN 0.810 nan 8.210 nan 0.000 0.421 420 A N 5.477 128.218 122.820 -0.132 0.000 2.498 420 A HA 1.014 5.333 4.320 -0.001 0.000 0.298 420 A C -1.380 176.178 177.584 -0.044 0.000 1.075 420 A CA -0.166 51.835 52.037 -0.061 0.000 0.714 420 A CB 1.839 20.817 19.000 -0.037 0.000 1.299 420 A HN 1.136 nan 8.150 nan 0.000 0.407 421 A N -0.134 122.688 122.820 0.003 0.000 2.593 421 A HA 0.840 5.160 4.320 -0.001 0.000 0.290 421 A C -1.714 175.936 177.584 0.110 0.000 1.126 421 A CA -0.409 51.647 52.037 0.032 0.000 0.695 421 A CB 1.202 20.206 19.000 0.007 0.000 1.290 421 A HN 2.092 nan 8.150 nan 0.000 0.414 422 Y N -0.234 120.054 120.300 -0.020 0.000 2.482 422 Y HA 0.587 5.137 4.550 -0.001 0.000 0.334 422 Y C 0.060 175.951 175.900 -0.014 0.000 1.091 422 Y CA 0.598 58.689 58.100 -0.014 0.000 1.027 422 Y CB 1.525 39.978 38.460 -0.011 0.000 1.306 422 Y HN 2.385 nan 8.280 nan 0.000 0.446 423 G N 4.542 112.860 108.800 -0.804 0.000 2.373 423 G HA2 0.021 3.981 3.960 -0.001 0.000 0.634 423 G HA3 0.021 3.981 3.960 -0.001 0.000 0.634 423 G C -3.308 171.413 174.900 -0.298 0.000 1.267 423 G CA -0.812 43.953 45.100 -0.557 0.000 1.008 423 G HN 0.529 nan 8.290 nan 0.000 0.497 424 P HA 0.248 nan 4.420 nan 0.000 0.271 424 P C 0.183 177.443 177.300 -0.066 0.000 1.216 424 P CA 0.837 63.842 63.100 -0.158 0.000 0.776 424 P CB 0.256 31.918 31.700 -0.063 0.000 0.881 425 H N 0.423 119.450 119.070 -0.071 0.000 3.428 425 H HA -0.187 4.369 4.556 -0.001 0.000 0.204 425 H C 1.265 176.570 175.328 -0.039 0.000 1.078 425 H CA 1.032 57.054 56.048 -0.044 0.000 1.183 425 H CB -2.003 27.741 29.762 -0.030 0.000 1.132 425 H HN 0.605 nan 8.280 nan 0.000 0.323 426 A N 0.905 123.707 122.820 -0.031 0.000 2.121 426 A HA 0.198 4.517 4.320 -0.001 0.000 0.218 426 A C 2.517 180.096 177.584 -0.009 0.000 1.154 426 A CA 1.592 53.617 52.037 -0.019 0.000 0.679 426 A CB -0.454 18.511 19.000 -0.058 0.000 0.795 426 A HN 0.559 nan 8.150 nan 0.000 0.458 427 A N 0.500 123.305 122.820 -0.025 0.000 2.076 427 A HA -0.165 4.155 4.320 -0.001 0.000 0.220 427 A C 1.619 179.216 177.584 0.021 0.000 1.160 427 A CA 1.403 53.434 52.037 -0.010 0.000 0.653 427 A CB -0.535 18.449 19.000 -0.027 0.000 0.801 427 A HN 0.574 nan 8.150 nan 0.000 0.455 428 N N 0.087 118.814 118.700 0.045 0.000 2.521 428 N HA -0.051 4.689 4.740 -0.001 0.000 0.188 428 N C 1.276 176.826 175.510 0.068 0.000 1.146 428 N CA 1.321 54.412 53.050 0.068 0.000 0.893 428 N CB 0.343 38.889 38.487 0.099 0.000 0.975 428 N HN 0.585 nan 8.380 nan 0.000 0.451 429 V N -2.878 117.062 119.914 0.044 0.000 3.578 429 V HA 0.251 4.371 4.120 -0.001 0.000 0.290 429 V C 0.690 176.800 176.094 0.027 0.000 1.376 429 V CA -0.185 62.134 62.300 0.032 0.000 1.083 429 V CB -0.126 31.692 31.823 -0.008 0.000 0.911 429 V HN -0.249 nan 8.190 nan 0.000 0.433 430 V N 2.463 122.396 119.914 0.031 0.000 2.732 430 V HA 0.796 4.916 4.120 -0.001 0.000 0.297 430 V C 1.253 177.372 176.094 0.042 0.000 1.060 430 V CA 0.837 63.154 62.300 0.029 0.000 1.038 430 V CB 0.100 31.936 31.823 0.022 0.000 1.003 430 V HN 1.024 nan 8.190 nan 0.000 0.481 431 G N 3.309 112.134 108.800 0.042 0.000 2.584 431 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.229 431 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.229 431 G C -0.898 174.043 174.900 0.068 0.000 1.320 431 G CA 0.013 45.143 45.100 0.050 0.000 0.891 431 G HN 1.103 nan 8.290 nan 0.000 0.573 432 L N 1.606 122.873 121.223 0.075 0.000 2.275 432 L HA 0.776 5.116 4.340 -0.001 0.000 0.288 432 L C 0.998 177.936 176.870 0.113 0.000 1.046 432 L CA 1.004 55.903 54.840 0.097 0.000 0.805 432 L CB 1.382 43.491 42.059 0.083 0.000 1.193 432 L HN 1.537 nan 8.230 nan 0.000 0.426 433 T N 0.172 114.821 114.554 0.158 0.000 2.804 433 T HA 0.582 4.931 4.350 -0.001 0.000 0.290 433 T C -1.010 173.805 174.700 0.192 0.000 1.099 433 T CA -0.838 61.365 62.100 0.171 0.000 1.011 433 T CB 1.446 70.430 68.868 0.192 0.000 1.291 433 T HN 0.558 nan 8.240 nan 0.000 0.523 434 D N -1.049 119.442 120.400 0.153 0.000 2.269 434 D HA 0.312 4.952 4.640 -0.001 0.000 0.244 434 D C 1.202 177.525 176.300 0.038 0.000 0.992 434 D CA -0.644 53.384 54.000 0.047 0.000 0.894 434 D CB 2.156 42.966 40.800 0.017 0.000 1.248 434 D HN 0.679 nan 8.370 nan 0.000 0.468 435 Q N 0.492 120.146 119.800 -0.242 0.000 2.197 435 Q HA -0.195 4.145 4.340 -0.001 0.000 0.207 435 Q C 1.463 177.537 176.000 0.124 0.000 0.984 435 Q CA 2.250 57.923 55.803 -0.217 0.000 0.869 435 Q CB -0.030 28.489 28.738 -0.366 0.000 0.906 435 Q HN 0.747 nan 8.270 nan 0.000 0.426 436 T N -1.961 112.638 114.554 0.075 0.000 2.915 436 T HA -0.124 4.225 4.350 -0.001 0.000 0.269 436 T C 1.264 176.189 174.700 0.375 0.000 1.071 436 T CA 1.160 63.368 62.100 0.181 0.000 1.132 436 T CB -0.243 68.692 68.868 0.112 0.000 0.878 436 T HN 0.252 nan 8.240 nan 0.000 0.479 437 D N 1.093 121.677 120.400 0.307 0.000 2.182 437 D HA -0.051 4.589 4.640 -0.001 0.000 0.201 437 D C 1.957 178.469 176.300 0.353 0.000 0.986 437 D CA 0.713 54.918 54.000 0.343 0.000 0.847 437 D CB -0.186 40.751 40.800 0.229 0.000 0.942 437 D HN 0.287 nan 8.370 nan 0.000 0.467 438 L N 0.412 121.840 121.223 0.341 0.000 2.083 438 L HA -0.137 4.203 4.340 -0.001 0.000 0.209 438 L C 2.017 179.048 176.870 0.267 0.000 1.083 438 L CA 1.266 56.286 54.840 0.300 0.000 0.752 438 L CB -0.764 41.510 42.059 0.359 0.000 0.899 438 L HN -0.063 nan 8.230 nan 0.000 0.433 439 F N -0.873 119.159 119.950 0.136 0.000 2.102 439 F HA -0.265 4.262 4.527 -0.001 0.000 0.298 439 F C 2.057 177.753 175.800 -0.173 0.000 1.105 439 F CA 1.685 59.655 58.000 -0.050 0.000 1.239 439 F CB -0.580 38.286 39.000 -0.224 0.000 0.991 439 F HN 0.131 nan 8.300 nan 0.000 0.474 440 Y N 0.375 120.772 120.300 0.161 0.000 2.274 440 Y HA -0.183 4.366 4.550 -0.001 0.000 0.290 440 Y C 2.687 178.547 175.900 -0.066 0.000 1.145 440 Y CA 1.817 59.922 58.100 0.008 0.000 1.203 440 Y CB -1.297 37.238 38.460 0.125 0.000 0.984 440 Y HN 0.034 nan 8.280 nan 0.000 0.533 441 T N -0.002 114.616 114.554 0.107 0.000 2.737 441 T HA -0.187 4.163 4.350 -0.001 0.000 0.265 441 T C 1.947 176.618 174.700 -0.047 0.000 1.038 441 T CA 1.607 63.739 62.100 0.053 0.000 1.144 441 T CB -0.288 68.639 68.868 0.098 0.000 0.866 441 T HN 0.282 nan 8.240 nan 0.000 0.434 442 M N 0.609 120.165 119.600 -0.073 0.000 2.132 442 M HA -0.057 4.422 4.480 -0.001 0.000 0.263 442 M C 2.428 178.600 176.300 -0.215 0.000 1.065 442 M CA 1.483 56.723 55.300 -0.101 0.000 1.122 442 M CB -0.390 32.187 32.600 -0.039 0.000 1.365 442 M HN 0.106 nan 8.290 nan 0.000 0.411 443 K N 0.757 120.929 120.400 -0.379 0.000 2.032 443 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 443 K C 1.981 178.437 176.600 -0.240 0.000 1.048 443 K CA 1.689 57.734 56.287 -0.404 0.000 0.927 443 K CB -0.110 32.022 32.500 -0.613 0.000 0.712 443 K HN 0.277 nan 8.250 nan 0.000 0.441 444 A N 0.702 123.402 122.820 -0.200 0.000 1.930 444 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 444 A C 2.286 179.671 177.584 -0.331 0.000 1.175 444 A CA 1.677 53.599 52.037 -0.192 0.000 0.627 444 A CB -0.741 18.177 19.000 -0.135 0.000 0.815 444 A HN 0.471 nan 8.150 nan 0.000 0.443 445 A N -0.870 121.715 122.820 -0.393 0.000 1.933 445 A HA -0.000 4.320 4.320 -0.001 0.000 0.218 445 A C 1.866 179.295 177.584 -0.259 0.000 1.175 445 A CA 1.604 53.320 52.037 -0.535 0.000 0.628 445 A CB -0.409 18.433 19.000 -0.264 0.000 0.814 445 A HN 0.401 nan 8.150 nan 0.000 0.444 446 L N -0.935 120.186 121.223 -0.171 0.000 2.554 446 L HA 0.193 4.533 4.340 -0.001 0.000 0.226 446 L C 1.773 178.586 176.870 -0.096 0.000 1.137 446 L CA 1.140 55.918 54.840 -0.103 0.000 0.863 446 L CB -0.974 41.035 42.059 -0.082 0.000 0.985 446 L HN 0.686 nan 8.230 nan 0.000 0.451 447 G N -0.820 107.906 108.800 -0.123 0.000 2.168 447 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.257 447 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.257 447 G C 0.337 175.196 174.900 -0.068 0.000 0.997 447 G CA 0.345 45.394 45.100 -0.085 0.000 0.708 447 G HN 0.206 nan 8.290 nan 0.000 0.520 448 L N -0.039 121.131 121.223 -0.090 0.000 2.476 448 L HA 0.473 4.813 4.340 -0.001 0.000 0.264 448 L C 1.248 178.084 176.870 -0.057 0.000 1.224 448 L CA 0.304 55.098 54.840 -0.077 0.000 0.821 448 L CB 0.363 42.350 42.059 -0.119 0.000 1.101 448 L HN 0.315 nan 8.230 nan 0.000 0.488 449 K N 0.000 120.382 120.400 -0.030 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 449 K CB 0.000 32.504 32.500 0.007 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543