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 1muu_1_C DATA FIRST_RESID 2 DATA SEQUENCE RISIFGLGYV GAVCAGCLSA RGHEVIGVDV SSTKIDLINQ GKSPIVEPGL DATA SEQUENCE EALLQQGRQT GRLSGTTDFK KAVLDSDVSF ICVGTPSKKN GDLDLGYIET DATA SEQUENCE VCREIGFAIR EKSERHTVVV RSTVLPGTVN NVVIPLIEDC SGKKAGVDFG DATA SEQUENCE VGTNPEFLRE STAIKDYDFP PXTVIGELDK QTGDLLEEIY RELDAPIIRK DATA SEQUENCE TVEVAEXIKY TCNVWHAAKV TFANEIGNIA KAVGVDGREV XDVICQDHKL DATA SEQUENCE NLSRYYXRPG FAFGGSCLPK DVRALTYRAS QLDVEHPXLG SLXRSNSNQV DATA SEQUENCE QKAFDLITSH DTRKVGLLGL SFKAGTDDLR ESPLVELAEX LIGKGYELRI DATA SEQUENCE FDRNVEYARV HGANKEYIES KIPHVSSLLV SDLDEVVASS DVLVLGNGDE DATA SEQUENCE LFVDLVNKTP SGKKLVDLVG FXPHTTTAQA EGICW 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.327 176.300 0.045 0.000 0.893 2 R CA 0.000 56.141 56.100 0.069 0.000 0.921 2 R CB 0.000 30.336 30.300 0.060 0.000 0.687 3 I N 1.953 122.558 120.570 0.059 0.000 2.465 3 I HA 0.375 4.544 4.170 -0.002 0.000 0.291 3 I C 0.020 176.199 176.117 0.103 0.000 1.014 3 I CA -0.785 60.554 61.300 0.064 0.000 1.093 3 I CB 2.374 40.422 38.000 0.080 0.000 1.267 3 I HN 0.580 nan 8.210 nan 0.000 0.431 4 S N 6.459 122.243 115.700 0.140 0.000 2.475 4 S HA 0.759 5.228 4.470 -0.002 0.000 0.298 4 S C -0.626 174.103 174.600 0.214 0.000 1.119 4 S CA -0.713 57.568 58.200 0.135 0.000 1.085 4 S CB 1.687 64.995 63.200 0.181 0.000 1.028 4 S HN 0.449 nan 8.310 nan 0.000 0.489 5 I N 2.603 123.234 120.570 0.101 0.000 2.410 5 I HA 0.354 4.523 4.170 -0.002 0.000 0.286 5 I C -1.257 174.881 176.117 0.034 0.000 1.009 5 I CA -0.602 60.805 61.300 0.178 0.000 1.111 5 I CB 1.120 39.187 38.000 0.112 0.000 1.262 5 I HN 0.571 nan 8.210 nan 0.000 0.443 6 F N 4.656 124.668 119.950 0.103 0.000 2.390 6 F HA 0.613 5.138 4.527 -0.002 0.000 0.361 6 F C 0.911 176.734 175.800 0.037 0.000 1.124 6 F CA -0.642 57.396 58.000 0.063 0.000 1.149 6 F CB 1.189 40.221 39.000 0.053 0.000 1.160 6 F HN 0.590 nan 8.300 nan 0.000 0.501 7 G N 4.253 113.113 108.800 0.100 0.000 3.448 7 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.685 7 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.685 7 G C -0.910 173.994 174.900 0.006 0.000 1.151 7 G CA -1.118 44.008 45.100 0.042 0.000 1.023 7 G HN 0.652 nan 8.290 nan 0.000 0.499 8 L N 2.953 124.159 121.223 -0.029 0.000 3.048 8 L HA 0.486 4.825 4.340 -0.002 0.000 0.234 8 L C 1.488 178.316 176.870 -0.070 0.000 1.318 8 L CA 0.122 54.933 54.840 -0.049 0.000 1.109 8 L CB 0.128 42.150 42.059 -0.061 0.000 1.480 8 L HN 0.726 nan 8.230 nan 0.000 0.495 9 G N -1.342 107.431 108.800 -0.046 0.000 2.641 9 G HA2 0.105 4.063 3.960 -0.002 0.000 0.239 9 G HA3 0.105 4.063 3.960 -0.002 0.000 0.239 9 G C 0.301 175.166 174.900 -0.057 0.000 1.402 9 G CA -0.180 44.891 45.100 -0.047 0.000 1.046 9 G HN 0.115 nan 8.290 nan 0.000 0.565 10 Y N -0.593 119.696 120.300 -0.018 0.000 2.193 10 Y HA -0.148 4.401 4.550 -0.002 0.000 0.285 10 Y C 2.931 178.825 175.900 -0.009 0.000 1.166 10 Y CA 1.960 60.053 58.100 -0.010 0.000 1.181 10 Y CB -0.404 38.053 38.460 -0.004 0.000 0.976 10 Y HN 0.175 nan 8.280 nan 0.000 0.520 11 V N -1.673 118.313 119.914 0.120 0.000 2.426 11 V HA 0.116 4.235 4.120 -0.002 0.000 0.242 11 V C 2.167 178.269 176.094 0.014 0.000 1.036 11 V CA 1.759 64.097 62.300 0.062 0.000 1.044 11 V CB -0.942 30.906 31.823 0.042 0.000 0.688 11 V HN 0.280 nan 8.190 nan 0.000 0.462 12 G N 0.025 108.829 108.800 0.006 0.000 2.422 12 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.218 12 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.218 12 G C 1.753 176.627 174.900 -0.043 0.000 1.146 12 G CA 1.233 46.326 45.100 -0.013 0.000 0.769 12 G HN 0.934 nan 8.290 nan 0.000 0.547 13 A N 0.049 122.835 122.820 -0.057 0.000 1.930 13 A HA 0.116 4.434 4.320 -0.002 0.000 0.217 13 A C 2.587 180.121 177.584 -0.085 0.000 1.175 13 A CA 1.737 53.726 52.037 -0.079 0.000 0.627 13 A CB -0.487 18.447 19.000 -0.110 0.000 0.815 13 A HN 0.251 nan 8.150 nan 0.000 0.443 14 V N -0.972 118.899 119.914 -0.072 0.000 2.358 14 V HA -0.287 3.831 4.120 -0.002 0.000 0.246 14 V C 2.636 178.622 176.094 -0.180 0.000 1.047 14 V CA 1.932 64.176 62.300 -0.093 0.000 1.035 14 V CB -1.068 30.739 31.823 -0.027 0.000 0.658 14 V HN 0.706 nan 8.190 nan 0.000 0.452 15 C N 0.302 119.515 119.300 -0.144 0.000 2.432 15 C HA -0.114 4.344 4.460 -0.002 0.000 0.277 15 C C 3.125 178.001 174.990 -0.190 0.000 1.249 15 C CA 0.840 59.737 59.018 -0.202 0.000 1.725 15 C CB -1.345 26.309 27.740 -0.144 0.000 2.028 15 C HN 0.633 nan 8.230 nan 0.000 0.477 16 A N 0.803 123.554 122.820 -0.115 0.000 1.883 16 A HA -0.020 4.298 4.320 -0.002 0.000 0.217 16 A C 2.400 179.926 177.584 -0.097 0.000 1.186 16 A CA 2.321 54.312 52.037 -0.078 0.000 0.624 16 A CB -1.334 17.632 19.000 -0.058 0.000 0.822 16 A HN 0.566 nan 8.150 nan 0.000 0.444 17 G N -1.074 107.652 108.800 -0.123 0.000 2.421 17 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.216 17 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.216 17 G C 1.594 176.397 174.900 -0.161 0.000 1.171 17 G CA 1.339 46.367 45.100 -0.120 0.000 0.775 17 G HN 0.542 nan 8.290 nan 0.000 0.543 18 C N 0.155 119.275 119.300 -0.301 0.000 2.440 18 C HA 0.169 4.628 4.460 -0.002 0.000 0.278 18 C C 2.895 177.744 174.990 -0.236 0.000 1.295 18 C CA 0.264 59.033 59.018 -0.414 0.000 1.738 18 C CB -1.050 26.020 27.740 -1.117 0.000 1.987 18 C HN 0.402 nan 8.230 nan 0.000 0.492 19 L N 1.661 122.780 121.223 -0.172 0.000 2.056 19 L HA -0.116 4.222 4.340 -0.002 0.000 0.207 19 L C 2.767 179.713 176.870 0.126 0.000 1.078 19 L CA 1.938 56.806 54.840 0.048 0.000 0.749 19 L CB -0.624 41.437 42.059 0.004 0.000 0.901 19 L HN 0.447 nan 8.230 nan 0.000 0.433 20 S N -0.091 115.628 115.700 0.031 0.000 2.423 20 S HA -0.098 4.371 4.470 -0.002 0.000 0.231 20 S C 2.095 176.693 174.600 -0.004 0.000 1.014 20 S CA 0.711 58.927 58.200 0.027 0.000 0.965 20 S CB -0.395 62.807 63.200 0.002 0.000 0.785 20 S HN 0.342 nan 8.310 nan 0.000 0.495 21 A N 2.026 124.832 122.820 -0.023 0.000 2.015 21 A HA 0.089 4.408 4.320 -0.002 0.000 0.219 21 A C 2.207 179.774 177.584 -0.028 0.000 1.163 21 A CA 0.855 52.874 52.037 -0.030 0.000 0.646 21 A CB -0.397 18.577 19.000 -0.043 0.000 0.806 21 A HN 0.541 nan 8.150 nan 0.000 0.448 22 R N -1.476 119.014 120.500 -0.016 0.000 2.356 22 R HA 0.273 4.612 4.340 -0.002 0.000 0.234 22 R C 1.133 177.312 176.300 -0.202 0.000 0.929 22 R CA 0.546 56.613 56.100 -0.055 0.000 1.084 22 R CB 0.091 30.409 30.300 0.030 0.000 1.105 22 R HN 0.625 nan 8.270 nan 0.000 0.515 23 G N 0.111 108.814 108.800 -0.162 0.000 2.195 23 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.224 23 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.224 23 G C -0.070 174.702 174.900 -0.213 0.000 0.990 23 G CA -0.502 44.480 45.100 -0.197 0.000 0.639 23 G HN 0.368 nan 8.290 nan 0.000 0.514 24 H N 1.327 120.394 119.070 -0.004 0.000 2.629 24 H HA 0.563 5.118 4.556 -0.002 0.000 0.357 24 H C 0.740 176.070 175.328 0.003 0.000 1.121 24 H CA 0.576 56.627 56.048 0.003 0.000 1.406 24 H CB 0.806 30.576 29.762 0.013 0.000 1.456 24 H HN 0.664 nan 8.280 nan 0.000 0.579 25 E N 2.487 122.765 120.200 0.129 0.000 2.259 25 E HA 0.445 4.794 4.350 -0.002 0.000 0.281 25 E C -0.601 176.047 176.600 0.081 0.000 1.037 25 E CA -0.679 55.766 56.400 0.075 0.000 0.854 25 E CB 0.625 30.357 29.700 0.053 0.000 1.051 25 E HN 0.384 nan 8.360 nan 0.000 0.409 26 V N 3.621 123.568 119.914 0.055 0.000 2.487 26 V HA 0.489 4.607 4.120 -0.002 0.000 0.298 26 V C -0.197 175.907 176.094 0.017 0.000 1.028 26 V CA -0.552 61.775 62.300 0.045 0.000 0.860 26 V CB 1.541 33.386 31.823 0.037 0.000 0.991 26 V HN 0.806 nan 8.190 nan 0.000 0.427 27 I N 4.047 124.623 120.570 0.011 0.000 2.354 27 I HA 0.515 4.684 4.170 -0.002 0.000 0.286 27 I C 0.875 176.956 176.117 -0.060 0.000 1.007 27 I CA -0.243 61.043 61.300 -0.024 0.000 1.167 27 I CB 1.614 39.600 38.000 -0.024 0.000 1.320 27 I HN 0.726 nan 8.210 nan 0.000 0.458 28 G N 5.743 114.501 108.800 -0.070 0.000 2.372 28 G HA2 0.538 4.497 3.960 -0.002 0.000 0.283 28 G HA3 0.538 4.497 3.960 -0.002 0.000 0.283 28 G C -0.602 174.203 174.900 -0.158 0.000 1.177 28 G CA -0.213 44.828 45.100 -0.098 0.000 0.842 28 G HN 0.349 nan 8.290 nan 0.000 0.503 29 V N 2.888 122.652 119.914 -0.250 0.000 2.540 29 V HA 0.540 4.659 4.120 -0.002 0.000 0.302 29 V C -0.595 175.401 176.094 -0.163 0.000 1.035 29 V CA -0.771 61.351 62.300 -0.297 0.000 0.873 29 V CB 1.814 33.194 31.823 -0.738 0.000 0.992 29 V HN 0.820 nan 8.190 nan 0.000 0.428 30 D N 1.527 121.883 120.400 -0.073 0.000 2.596 30 D HA 0.380 5.018 4.640 -0.002 0.000 0.262 30 D C 0.501 176.809 176.300 0.014 0.000 1.210 30 D CA -0.280 53.706 54.000 -0.024 0.000 0.873 30 D CB 3.078 43.857 40.800 -0.036 0.000 1.408 30 D HN 0.374 nan 8.370 nan 0.000 0.441 31 V N -0.629 119.299 119.914 0.022 0.000 3.052 31 V HA 0.136 4.255 4.120 -0.002 0.000 0.254 31 V C 0.980 177.089 176.094 0.025 0.000 1.100 31 V CA 0.490 62.816 62.300 0.042 0.000 1.112 31 V CB 0.064 31.916 31.823 0.049 0.000 0.738 31 V HN 0.349 nan 8.190 nan 0.000 0.469 32 S N 1.708 117.410 115.700 0.003 0.000 2.400 32 S HA 0.241 4.710 4.470 -0.002 0.000 0.295 32 S C 1.448 176.045 174.600 -0.005 0.000 1.113 32 S CA 0.166 58.365 58.200 -0.002 0.000 1.064 32 S CB 0.799 63.990 63.200 -0.015 0.000 0.990 32 S HN 0.770 nan 8.310 nan 0.000 0.502 33 S N 3.961 119.662 115.700 0.002 0.000 2.419 33 S HA -0.137 4.331 4.470 -0.002 0.000 0.235 33 S C 1.716 176.310 174.600 -0.010 0.000 1.019 33 S CA 1.611 59.809 58.200 -0.003 0.000 0.982 33 S CB -1.066 62.136 63.200 0.003 0.000 0.789 33 S HN 0.762 nan 8.310 nan 0.000 0.490 34 T N 2.420 116.968 114.554 -0.010 0.000 2.708 34 T HA -0.072 4.276 4.350 -0.002 0.000 0.266 34 T C 1.788 176.473 174.700 -0.025 0.000 1.037 34 T CA 1.662 63.753 62.100 -0.015 0.000 1.146 34 T CB -0.284 68.577 68.868 -0.012 0.000 0.865 34 T HN 0.504 nan 8.240 nan 0.000 0.435 35 K N 0.369 120.751 120.400 -0.031 0.000 2.057 35 K HA 0.043 4.362 4.320 -0.002 0.000 0.207 35 K C 2.229 178.804 176.600 -0.042 0.000 1.049 35 K CA 1.121 57.381 56.287 -0.044 0.000 0.931 35 K CB -0.296 32.173 32.500 -0.052 0.000 0.714 35 K HN 0.292 nan 8.250 nan 0.000 0.440 36 I N 1.403 121.952 120.570 -0.035 0.000 2.252 36 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 36 I C 2.635 178.734 176.117 -0.030 0.000 1.102 36 I CA 1.851 63.130 61.300 -0.034 0.000 1.385 36 I CB -0.779 37.203 38.000 -0.029 0.000 1.064 36 I HN 0.372 nan 8.210 nan 0.000 0.414 37 D N 1.007 121.392 120.400 -0.025 0.000 2.104 37 D HA -0.145 4.494 4.640 -0.002 0.000 0.194 37 D C 2.357 178.642 176.300 -0.025 0.000 0.994 37 D CA 2.444 56.431 54.000 -0.022 0.000 0.830 37 D CB -0.991 39.799 40.800 -0.017 0.000 0.959 37 D HN 0.277 nan 8.370 nan 0.000 0.452 38 L N -0.054 121.151 121.223 -0.030 0.000 2.017 38 L HA 0.171 4.510 4.340 -0.002 0.000 0.208 38 L C 2.949 179.798 176.870 -0.036 0.000 1.073 38 L CA 2.018 56.838 54.840 -0.033 0.000 0.745 38 L CB -1.355 40.680 42.059 -0.040 0.000 0.894 38 L HN 0.555 nan 8.230 nan 0.000 0.432 39 I N -0.133 120.412 120.570 -0.042 0.000 2.226 39 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 39 I C 2.452 178.548 176.117 -0.035 0.000 1.100 39 I CA 1.400 62.675 61.300 -0.043 0.000 1.374 39 I CB -0.412 37.559 38.000 -0.049 0.000 1.057 39 I HN 0.504 nan 8.210 nan 0.000 0.413 40 N N 0.855 119.537 118.700 -0.031 0.000 2.364 40 N HA -0.193 4.546 4.740 -0.002 0.000 0.183 40 N C 1.878 177.374 175.510 -0.023 0.000 1.022 40 N CA 1.509 54.543 53.050 -0.026 0.000 0.883 40 N CB -0.269 38.204 38.487 -0.024 0.000 0.965 40 N HN 0.537 nan 8.380 nan 0.000 0.438 41 Q N 0.161 119.948 119.800 -0.023 0.000 2.403 41 Q HA 0.369 4.708 4.340 -0.002 0.000 0.203 41 Q C 1.233 177.220 176.000 -0.021 0.000 0.932 41 Q CA 0.612 56.402 55.803 -0.020 0.000 0.945 41 Q CB -0.699 28.028 28.738 -0.019 0.000 1.045 41 Q HN 0.409 nan 8.270 nan 0.000 0.511 42 G N -1.663 107.123 108.800 -0.025 0.000 2.176 42 G HA2 0.089 4.048 3.960 -0.002 0.000 0.252 42 G HA3 0.089 4.048 3.960 -0.002 0.000 0.252 42 G C 0.305 175.189 174.900 -0.028 0.000 1.024 42 G CA 1.073 46.158 45.100 -0.026 0.000 0.755 42 G HN 1.427 nan 8.290 nan 0.000 0.507 43 K N -0.444 119.937 120.400 -0.031 0.000 2.203 43 K HA 0.893 5.211 4.320 -0.002 0.000 0.251 43 K C 0.335 176.908 176.600 -0.045 0.000 0.944 43 K CA 0.224 56.491 56.287 -0.033 0.000 0.829 43 K CB 1.718 34.200 32.500 -0.029 0.000 1.125 43 K HN 1.200 nan 8.250 nan 0.000 0.430 44 S N 1.920 117.592 115.700 -0.048 0.000 2.513 44 S HA 0.416 4.885 4.470 -0.002 0.000 0.276 44 S C -1.572 172.980 174.600 -0.080 0.000 1.254 44 S CA -1.402 56.758 58.200 -0.067 0.000 1.053 44 S CB 0.840 64.003 63.200 -0.061 0.000 0.958 44 S HN 0.544 nan 8.310 nan 0.000 0.491 45 P HA 0.214 nan 4.420 nan 0.000 0.236 45 P C -0.041 177.159 177.300 -0.166 0.000 1.177 45 P CA 0.390 63.416 63.100 -0.124 0.000 0.773 45 P CB -0.227 31.387 31.700 -0.143 0.000 0.878 46 I N -5.774 114.673 120.570 -0.206 0.000 3.042 46 I HA 0.478 4.647 4.170 -0.002 0.000 0.310 46 I C -0.701 175.363 176.117 -0.089 0.000 1.117 46 I CA -1.765 59.392 61.300 -0.238 0.000 1.003 46 I CB 2.382 40.000 38.000 -0.637 0.000 1.228 46 I HN -0.529 nan 8.210 nan 0.000 0.443 47 V N 2.562 122.480 119.914 0.006 0.000 2.372 47 V HA 0.389 4.508 4.120 -0.002 0.000 0.261 47 V C -0.348 175.786 176.094 0.068 0.000 1.055 47 V CA 0.291 62.612 62.300 0.037 0.000 0.930 47 V CB 0.147 32.003 31.823 0.055 0.000 1.031 47 V HN 0.788 nan 8.190 nan 0.000 0.479 48 E N 7.240 127.462 120.200 0.036 0.000 2.334 48 E HA 0.447 4.796 4.350 -0.002 0.000 0.280 48 E C -2.932 173.686 176.600 0.030 0.000 0.899 48 E CA -1.769 54.662 56.400 0.051 0.000 0.813 48 E CB 2.064 31.791 29.700 0.045 0.000 1.318 48 E HN 0.329 nan 8.360 nan 0.000 0.399 49 P HA 0.151 nan 4.420 nan 0.000 0.261 49 P C 0.750 178.065 177.300 0.025 0.000 1.173 49 P CA 1.496 64.613 63.100 0.029 0.000 0.760 49 P CB 0.727 32.449 31.700 0.036 0.000 0.783 50 G N 2.153 110.962 108.800 0.016 0.000 2.205 50 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.261 50 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.261 50 G C 0.692 175.591 174.900 -0.002 0.000 0.980 50 G CA 0.339 45.446 45.100 0.012 0.000 0.632 50 G HN 0.558 nan 8.290 nan 0.000 0.533 51 L N 1.194 122.412 121.223 -0.008 0.000 2.072 51 L HA 0.281 4.620 4.340 -0.002 0.000 0.205 51 L C 2.455 179.306 176.870 -0.032 0.000 1.079 51 L CA 2.968 57.792 54.840 -0.027 0.000 0.752 51 L CB -0.639 41.399 42.059 -0.035 0.000 0.906 51 L HN 0.507 nan 8.230 nan 0.000 0.436 52 E N -0.423 119.762 120.200 -0.026 0.000 2.058 52 E HA -0.263 4.085 4.350 -0.002 0.000 0.194 52 E C 2.110 178.697 176.600 -0.022 0.000 0.997 52 E CA 1.459 57.843 56.400 -0.026 0.000 0.801 52 E CB -0.216 29.472 29.700 -0.020 0.000 0.746 52 E HN 0.582 nan 8.360 nan 0.000 0.450 53 A N 0.930 123.740 122.820 -0.016 0.000 1.908 53 A HA -0.182 4.136 4.320 -0.002 0.000 0.218 53 A C 2.234 179.806 177.584 -0.019 0.000 1.181 53 A CA 1.503 53.532 52.037 -0.013 0.000 0.627 53 A CB -0.742 18.255 19.000 -0.006 0.000 0.818 53 A HN 0.351 nan 8.150 nan 0.000 0.445 54 L N -0.754 120.453 121.223 -0.026 0.000 2.093 54 L HA -0.162 4.176 4.340 -0.002 0.000 0.208 54 L C 2.543 179.390 176.870 -0.037 0.000 1.085 54 L CA 0.939 55.758 54.840 -0.035 0.000 0.755 54 L CB -0.586 41.442 42.059 -0.052 0.000 0.904 54 L HN 0.381 nan 8.230 nan 0.000 0.435 55 L N -0.367 120.833 121.223 -0.039 0.000 2.056 55 L HA -0.229 4.110 4.340 -0.002 0.000 0.207 55 L C 3.294 180.146 176.870 -0.029 0.000 1.078 55 L CA 1.609 56.426 54.840 -0.038 0.000 0.749 55 L CB -1.162 40.872 42.059 -0.043 0.000 0.901 55 L HN 0.355 nan 8.230 nan 0.000 0.433 56 Q N 0.220 120.005 119.800 -0.025 0.000 2.050 56 Q HA -0.290 4.049 4.340 -0.002 0.000 0.202 56 Q C 2.042 178.031 176.000 -0.018 0.000 0.980 56 Q CA 2.037 57.828 55.803 -0.020 0.000 0.840 56 Q CB -0.920 27.808 28.738 -0.016 0.000 0.898 56 Q HN 0.595 nan 8.270 nan 0.000 0.424 57 Q N -0.464 119.325 119.800 -0.018 0.000 2.077 57 Q HA -0.094 4.245 4.340 -0.002 0.000 0.206 57 Q C 2.488 178.478 176.000 -0.018 0.000 0.989 57 Q CA 1.456 57.249 55.803 -0.017 0.000 0.853 57 Q CB -0.499 28.229 28.738 -0.018 0.000 0.907 57 Q HN 0.752 nan 8.270 nan 0.000 0.418 58 G N 0.760 109.547 108.800 -0.021 0.000 2.476 58 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.218 58 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.218 58 G C 1.437 176.327 174.900 -0.016 0.000 1.164 58 G CA 0.622 45.710 45.100 -0.019 0.000 0.768 58 G HN 0.115 nan 8.290 nan 0.000 0.560 59 R N 0.030 120.519 120.500 -0.018 0.000 2.092 59 R HA 0.009 4.348 4.340 -0.002 0.000 0.231 59 R C 3.050 179.342 176.300 -0.013 0.000 1.119 59 R CA 1.644 57.735 56.100 -0.016 0.000 0.970 59 R CB -1.193 29.096 30.300 -0.018 0.000 0.864 59 R HN 0.569 nan 8.270 nan 0.000 0.440 60 Q N 0.509 120.301 119.800 -0.013 0.000 2.172 60 Q HA -0.068 4.271 4.340 -0.002 0.000 0.200 60 Q C 1.867 177.861 176.000 -0.010 0.000 0.964 60 Q CA 1.848 57.645 55.803 -0.011 0.000 0.855 60 Q CB -0.992 27.739 28.738 -0.011 0.000 0.918 60 Q HN 0.634 nan 8.270 nan 0.000 0.444 61 T N -4.714 109.833 114.554 -0.011 0.000 3.129 61 T HA 0.408 4.756 4.350 -0.002 0.000 0.251 61 T C 1.703 176.398 174.700 -0.009 0.000 1.117 61 T CA 0.995 63.088 62.100 -0.011 0.000 1.034 61 T CB 0.152 69.012 68.868 -0.013 0.000 0.968 61 T HN 1.562 nan 8.240 nan 0.000 0.526 62 G N 2.027 110.822 108.800 -0.009 0.000 2.168 62 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.263 62 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.263 62 G C 1.003 175.900 174.900 -0.004 0.000 0.977 62 G CA 0.385 45.481 45.100 -0.007 0.000 0.659 62 G HN 0.566 nan 8.290 nan 0.000 0.533 63 R N -1.260 119.237 120.500 -0.004 0.000 2.246 63 R HA 0.354 4.693 4.340 -0.002 0.000 0.199 63 R C 0.813 177.117 176.300 0.005 0.000 0.984 63 R CA 0.642 56.744 56.100 0.004 0.000 1.015 63 R CB 0.263 30.565 30.300 0.004 0.000 0.930 63 R HN 0.435 nan 8.270 nan 0.000 0.475 64 L N 0.398 121.618 121.223 -0.004 0.000 2.365 64 L HA 0.410 4.749 4.340 -0.002 0.000 0.273 64 L C -0.761 176.100 176.870 -0.015 0.000 1.000 64 L CA -0.327 54.508 54.840 -0.009 0.000 0.819 64 L CB 2.105 44.154 42.059 -0.017 0.000 1.284 64 L HN 0.029 nan 8.230 nan 0.000 0.418 65 S N 2.166 117.855 115.700 -0.019 0.000 2.596 65 S HA 0.964 5.432 4.470 -0.002 0.000 0.270 65 S C -0.654 173.925 174.600 -0.035 0.000 1.155 65 S CA -0.242 57.943 58.200 -0.025 0.000 0.827 65 S CB 1.319 64.507 63.200 -0.021 0.000 1.130 65 S HN 1.036 nan 8.310 nan 0.000 0.467 66 G N -0.463 108.314 108.800 -0.039 0.000 2.519 66 G HA2 0.763 4.722 3.960 -0.002 0.000 0.307 66 G HA3 0.763 4.722 3.960 -0.002 0.000 0.307 66 G C -0.962 173.910 174.900 -0.047 0.000 1.266 66 G CA -0.593 44.477 45.100 -0.050 0.000 0.970 66 G HN 1.022 nan 8.290 nan 0.000 0.481 67 T N -2.049 112.471 114.554 -0.058 0.000 2.749 67 T HA 0.507 4.855 4.350 -0.002 0.000 0.310 67 T C 0.932 175.610 174.700 -0.036 0.000 1.496 67 T CA 0.481 62.554 62.100 -0.045 0.000 1.006 67 T CB 1.270 70.109 68.868 -0.049 0.000 1.457 67 T HN 0.973 nan 8.240 nan 0.000 0.497 68 T N -1.152 113.398 114.554 -0.006 0.000 3.069 68 T HA 0.248 4.597 4.350 -0.002 0.000 0.252 68 T C 0.388 175.133 174.700 0.075 0.000 1.053 68 T CA 0.008 62.135 62.100 0.046 0.000 0.964 68 T CB -0.017 68.885 68.868 0.056 0.000 1.005 68 T HN 0.453 nan 8.240 nan 0.000 0.532 69 D N 1.924 122.316 120.400 -0.013 0.000 2.470 69 D HA 0.159 4.797 4.640 -0.002 0.000 0.226 69 D C 0.884 177.126 176.300 -0.097 0.000 1.196 69 D CA -1.089 52.846 54.000 -0.109 0.000 0.979 69 D CB -0.251 40.482 40.800 -0.113 0.000 1.059 69 D HN 0.443 nan 8.370 nan 0.000 0.515 70 F N 2.122 122.094 119.950 0.037 0.000 2.216 70 F HA -0.023 4.503 4.527 -0.002 0.000 0.300 70 F C 2.270 178.141 175.800 0.118 0.000 1.085 70 F CA 1.033 59.097 58.000 0.108 0.000 1.326 70 F CB -0.952 38.233 39.000 0.308 0.000 1.027 70 F HN 0.194 nan 8.300 nan 0.000 0.497 71 K N 2.274 122.413 120.400 -0.435 0.000 2.009 71 K HA -0.192 4.127 4.320 -0.002 0.000 0.210 71 K C 2.134 178.687 176.600 -0.079 0.000 1.049 71 K CA 2.148 58.308 56.287 -0.211 0.000 0.929 71 K CB -1.330 30.964 32.500 -0.343 0.000 0.714 71 K HN 0.681 nan 8.250 nan 0.000 0.440 72 K N 0.011 120.349 120.400 -0.104 0.000 2.148 72 K HA 0.112 4.430 4.320 -0.002 0.000 0.204 72 K C 2.401 178.995 176.600 -0.010 0.000 1.050 72 K CA 1.249 57.505 56.287 -0.052 0.000 0.942 72 K CB -0.355 32.108 32.500 -0.062 0.000 0.724 72 K HN 0.242 nan 8.250 nan 0.000 0.446 73 A N 1.307 124.128 122.820 0.002 0.000 1.883 73 A HA -0.118 4.200 4.320 -0.002 0.000 0.217 73 A C 2.332 179.974 177.584 0.097 0.000 1.186 73 A CA 1.891 53.942 52.037 0.024 0.000 0.624 73 A CB -0.834 18.137 19.000 -0.047 0.000 0.822 73 A HN 0.176 nan 8.150 nan 0.000 0.444 74 V N -0.508 119.477 119.914 0.119 0.000 2.358 74 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 74 V C 2.482 178.574 176.094 -0.004 0.000 1.047 74 V CA 1.830 64.144 62.300 0.024 0.000 1.035 74 V CB -0.688 31.065 31.823 -0.116 0.000 0.658 74 V HN 0.591 nan 8.190 nan 0.000 0.452 75 L N 0.377 121.603 121.223 0.004 0.000 2.083 75 L HA -0.130 4.208 4.340 -0.002 0.000 0.209 75 L C 1.346 178.245 176.870 0.049 0.000 1.083 75 L CA 2.016 56.865 54.840 0.015 0.000 0.752 75 L CB -0.532 41.526 42.059 -0.001 0.000 0.899 75 L HN 0.303 nan 8.230 nan 0.000 0.433 76 D N -0.335 120.096 120.400 0.052 0.000 2.460 76 D HA 0.197 4.836 4.640 -0.002 0.000 0.229 76 D C -0.005 176.344 176.300 0.082 0.000 1.170 76 D CA 0.486 54.519 54.000 0.054 0.000 0.827 76 D CB -0.004 40.814 40.800 0.031 0.000 0.973 76 D HN 0.422 nan 8.370 nan 0.000 0.496 77 S N -1.498 114.283 115.700 0.135 0.000 2.556 77 S HA 0.337 4.806 4.470 -0.002 0.000 0.271 77 S C 0.117 174.819 174.600 0.171 0.000 1.135 77 S CA -0.838 57.452 58.200 0.149 0.000 0.858 77 S CB 2.500 65.805 63.200 0.174 0.000 1.114 77 S HN -0.204 nan 8.310 nan 0.000 0.468 78 D N 0.360 120.781 120.400 0.036 0.000 2.240 78 D HA 0.182 4.821 4.640 -0.002 0.000 0.206 78 D C 0.156 176.254 176.300 -0.337 0.000 0.963 78 D CA 0.993 54.946 54.000 -0.079 0.000 0.863 78 D CB 0.462 41.228 40.800 -0.056 0.000 0.973 78 D HN 0.345 nan 8.370 nan 0.000 0.501 79 V N 0.569 120.306 119.914 -0.295 0.000 2.760 79 V HA 0.286 4.404 4.120 -0.002 0.000 0.309 79 V C -0.513 175.441 176.094 -0.233 0.000 1.077 79 V CA -0.699 61.351 62.300 -0.416 0.000 0.910 79 V CB 2.387 33.953 31.823 -0.427 0.000 1.008 79 V HN -0.163 nan 8.190 nan 0.000 0.424 80 S N 3.881 119.484 115.700 -0.162 0.000 2.456 80 S HA 0.710 5.178 4.470 -0.002 0.000 0.316 80 S C -0.885 173.704 174.600 -0.018 0.000 1.089 80 S CA -0.292 57.988 58.200 0.133 0.000 1.101 80 S CB 0.684 64.105 63.200 0.368 0.000 0.995 80 S HN 0.444 nan 8.310 nan 0.000 0.468 81 F N 2.652 122.712 119.950 0.183 0.000 2.410 81 F HA 0.482 5.008 4.527 -0.002 0.000 0.349 81 F C 0.356 176.261 175.800 0.175 0.000 1.117 81 F CA -0.800 57.281 58.000 0.135 0.000 1.104 81 F CB 0.687 39.752 39.000 0.110 0.000 1.122 81 F HN 0.381 nan 8.300 nan 0.000 0.483 82 I N 3.908 124.657 120.570 0.298 0.000 2.304 82 I HA 0.173 4.341 4.170 -0.002 0.000 0.291 82 I C -0.418 175.807 176.117 0.180 0.000 1.018 82 I CA -0.017 61.399 61.300 0.194 0.000 1.260 82 I CB 0.741 38.779 38.000 0.063 0.000 1.390 82 I HN 0.643 nan 8.210 nan 0.000 0.475 83 C N 6.034 125.435 119.300 0.168 0.000 2.994 83 C HA 0.210 4.668 4.460 -0.002 0.000 0.250 83 C C 0.674 175.709 174.990 0.075 0.000 1.814 83 C CA -0.635 58.446 59.018 0.104 0.000 1.730 83 C CB -1.018 26.773 27.740 0.085 0.000 3.258 83 C HN 0.616 nan 8.230 nan 0.000 0.472 84 V N 0.193 120.154 119.914 0.079 0.000 3.264 84 V HA 0.818 4.937 4.120 -0.002 0.000 0.304 84 V C 0.877 176.993 176.094 0.037 0.000 1.086 84 V CA 0.208 62.528 62.300 0.034 0.000 1.090 84 V CB 0.014 31.870 31.823 0.054 0.000 1.112 84 V HN 0.437 nan 8.190 nan 0.000 0.472 85 G N 0.816 109.605 108.800 -0.018 0.000 2.491 85 G HA2 0.469 4.428 3.960 -0.002 0.000 0.242 85 G HA3 0.469 4.428 3.960 -0.002 0.000 0.242 85 G C 0.256 175.279 174.900 0.206 0.000 1.266 85 G CA 0.305 45.446 45.100 0.068 0.000 0.844 85 G HN 1.674 nan 8.290 nan 0.000 0.571 86 T N 0.134 114.778 114.554 0.150 0.000 3.418 86 T HA 0.482 4.831 4.350 -0.002 0.000 0.315 86 T C -2.151 172.619 174.700 0.117 0.000 1.447 86 T CA -1.249 60.934 62.100 0.138 0.000 1.641 86 T CB 1.393 70.320 68.868 0.099 0.000 0.904 86 T HN 0.465 nan 8.240 nan 0.000 0.640 87 P HA 0.402 nan 4.420 nan 0.000 0.274 87 P C -0.191 177.153 177.300 0.073 0.000 1.256 87 P CA -0.359 62.804 63.100 0.105 0.000 0.795 87 P CB 0.783 32.564 31.700 0.136 0.000 1.038 88 S N 0.063 115.799 115.700 0.060 0.000 2.548 88 S HA 0.163 4.631 4.470 -0.002 0.000 0.277 88 S C 0.455 175.073 174.600 0.030 0.000 1.315 88 S CA -0.491 57.736 58.200 0.046 0.000 1.050 88 S CB 0.232 63.457 63.200 0.042 0.000 0.918 88 S HN 0.254 nan 8.310 nan 0.000 0.497 89 K N 1.816 122.227 120.400 0.019 0.000 2.120 89 K HA 0.280 4.599 4.320 -0.002 0.000 0.245 89 K C 1.749 178.354 176.600 0.009 0.000 1.024 89 K CA -0.296 55.994 56.287 0.006 0.000 0.906 89 K CB 0.154 32.652 32.500 -0.003 0.000 1.051 89 K HN 0.565 nan 8.250 nan 0.000 0.491 90 K N 1.262 121.665 120.400 0.005 0.000 2.113 90 K HA -0.197 4.122 4.320 -0.002 0.000 0.208 90 K C 1.286 177.890 176.600 0.007 0.000 1.047 90 K CA 2.385 58.676 56.287 0.007 0.000 0.928 90 K CB -1.101 31.401 32.500 0.003 0.000 0.716 90 K HN 0.794 nan 8.250 nan 0.000 0.446 91 N N -1.142 117.561 118.700 0.005 0.000 2.461 91 N HA 0.165 4.904 4.740 -0.002 0.000 0.188 91 N C 1.311 176.826 175.510 0.009 0.000 1.134 91 N CA 1.132 54.185 53.050 0.005 0.000 0.878 91 N CB 0.295 38.783 38.487 0.001 0.000 0.972 91 N HN 0.752 nan 8.380 nan 0.000 0.456 92 G N -0.645 108.164 108.800 0.014 0.000 2.234 92 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.235 92 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.235 92 G C -0.216 174.698 174.900 0.022 0.000 0.997 92 G CA 0.194 45.307 45.100 0.021 0.000 0.623 92 G HN 0.626 nan 8.290 nan 0.000 0.514 93 D N 0.164 120.572 120.400 0.013 0.000 2.360 93 D HA 0.415 5.054 4.640 -0.002 0.000 0.242 93 D C 0.802 177.116 176.300 0.023 0.000 1.184 93 D CA -0.534 53.473 54.000 0.011 0.000 0.930 93 D CB 0.675 41.475 40.800 -0.000 0.000 1.161 93 D HN 0.330 nan 8.370 nan 0.000 0.447 94 L N 2.219 123.460 121.223 0.029 0.000 2.455 94 L HA 0.153 4.491 4.340 -0.002 0.000 0.272 94 L C -0.320 176.565 176.870 0.025 0.000 1.174 94 L CA 0.180 55.049 54.840 0.048 0.000 0.869 94 L CB 0.622 42.720 42.059 0.065 0.000 1.130 94 L HN 0.241 nan 8.230 nan 0.000 0.474 95 D N 4.367 124.781 120.400 0.024 0.000 2.359 95 D HA 0.169 4.808 4.640 -0.002 0.000 0.230 95 D C 0.224 176.514 176.300 -0.017 0.000 1.118 95 D CA -0.266 53.726 54.000 -0.014 0.000 0.844 95 D CB 1.055 41.838 40.800 -0.029 0.000 1.059 95 D HN 0.440 nan 8.370 nan 0.000 0.493 96 L N 3.777 124.980 121.223 -0.034 0.000 2.628 96 L HA 0.301 4.640 4.340 -0.002 0.000 0.229 96 L C 2.253 179.085 176.870 -0.063 0.000 1.137 96 L CA 0.174 55.001 54.840 -0.023 0.000 0.909 96 L CB -0.180 41.871 42.059 -0.014 0.000 1.137 96 L HN 0.615 nan 8.230 nan 0.000 0.470 97 G N -0.600 108.106 108.800 -0.156 0.000 2.476 97 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.218 97 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.218 97 G C 1.399 176.192 174.900 -0.179 0.000 1.164 97 G CA 1.001 45.963 45.100 -0.230 0.000 0.768 97 G HN 0.329 nan 8.290 nan 0.000 0.560 98 Y N 0.509 120.806 120.300 -0.005 0.000 2.242 98 Y HA 0.057 4.606 4.550 -0.002 0.000 0.291 98 Y C 2.847 178.732 175.900 -0.025 0.000 1.137 98 Y CA -0.057 58.038 58.100 -0.007 0.000 1.181 98 Y CB -0.343 38.124 38.460 0.012 0.000 0.989 98 Y HN 0.081 nan 8.280 nan 0.000 0.527 99 I N 0.304 120.943 120.570 0.114 0.000 2.226 99 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 99 I C 2.040 178.142 176.117 -0.025 0.000 1.100 99 I CA 1.540 62.863 61.300 0.038 0.000 1.374 99 I CB -1.008 37.010 38.000 0.031 0.000 1.057 99 I HN 0.353 nan 8.210 nan 0.000 0.413 100 E N 0.431 120.611 120.200 -0.033 0.000 2.031 100 E HA -0.236 4.112 4.350 -0.002 0.000 0.193 100 E C 2.138 178.680 176.600 -0.096 0.000 0.994 100 E CA 2.247 58.606 56.400 -0.067 0.000 0.800 100 E CB -0.216 29.447 29.700 -0.062 0.000 0.752 100 E HN 0.560 nan 8.360 nan 0.000 0.447 101 T N -0.621 113.892 114.554 -0.068 0.000 2.788 101 T HA -0.113 4.235 4.350 -0.002 0.000 0.268 101 T C 2.077 176.680 174.700 -0.162 0.000 1.044 101 T CA 1.108 63.154 62.100 -0.091 0.000 1.139 101 T CB -0.420 68.429 68.868 -0.031 0.000 0.867 101 T HN -0.023 nan 8.240 nan 0.000 0.454 102 V N 0.858 120.692 119.914 -0.134 0.000 2.343 102 V HA -0.164 3.955 4.120 -0.002 0.000 0.247 102 V C 3.134 179.022 176.094 -0.343 0.000 1.051 102 V CA 1.841 64.000 62.300 -0.235 0.000 1.036 102 V CB -0.830 30.891 31.823 -0.169 0.000 0.654 102 V HN 0.733 nan 8.190 nan 0.000 0.451 103 C N -0.511 118.631 119.300 -0.264 0.000 2.413 103 C HA -0.153 4.306 4.460 -0.002 0.000 0.276 103 C C 2.795 177.568 174.990 -0.362 0.000 1.248 103 C CA 0.914 59.762 59.018 -0.284 0.000 1.742 103 C CB -1.272 26.350 27.740 -0.197 0.000 2.017 103 C HN 0.507 nan 8.230 nan 0.000 0.481 104 R N 0.692 120.968 120.500 -0.373 0.000 2.081 104 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 104 R C 2.138 178.041 176.300 -0.662 0.000 1.131 104 R CA 1.388 57.150 56.100 -0.564 0.000 0.960 104 R CB -0.358 29.679 30.300 -0.439 0.000 0.856 104 R HN 0.665 nan 8.270 nan 0.000 0.436 105 E N 0.586 120.498 120.200 -0.479 0.000 2.058 105 E HA -0.194 4.154 4.350 -0.002 0.000 0.194 105 E C 2.025 178.489 176.600 -0.226 0.000 0.997 105 E CA 1.257 57.361 56.400 -0.492 0.000 0.801 105 E CB -0.127 28.979 29.700 -0.991 0.000 0.746 105 E HN 0.320 nan 8.360 nan 0.000 0.450 106 I N 0.686 121.052 120.570 -0.339 0.000 2.315 106 I HA -0.173 3.995 4.170 -0.002 0.000 0.248 106 I C 2.508 178.478 176.117 -0.246 0.000 1.117 106 I CA 1.018 62.153 61.300 -0.276 0.000 1.404 106 I CB -0.486 37.267 38.000 -0.413 0.000 1.071 106 I HN 0.173 nan 8.210 nan 0.000 0.419 107 G N 0.940 109.535 108.800 -0.341 0.000 2.421 107 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.216 107 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.216 107 G C 1.431 176.256 174.900 -0.124 0.000 1.171 107 G CA 0.537 45.437 45.100 -0.334 0.000 0.775 107 G HN 0.180 nan 8.290 nan 0.000 0.543 108 F N 1.843 121.769 119.950 -0.040 0.000 2.171 108 F HA 0.084 4.610 4.527 -0.002 0.000 0.300 108 F C 3.009 178.830 175.800 0.035 0.000 1.090 108 F CA 0.267 58.281 58.000 0.024 0.000 1.293 108 F CB -0.946 38.112 39.000 0.095 0.000 1.013 108 F HN 0.262 nan 8.300 nan 0.000 0.486 109 A N -0.030 122.935 122.820 0.242 0.000 1.969 109 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 109 A C 2.299 179.887 177.584 0.007 0.000 1.169 109 A CA 1.327 53.444 52.037 0.133 0.000 0.635 109 A CB -1.010 18.090 19.000 0.167 0.000 0.810 109 A HN 0.372 nan 8.150 nan 0.000 0.445 110 I N -1.145 119.393 120.570 -0.053 0.000 2.617 110 I HA -0.159 4.009 4.170 -0.002 0.000 0.256 110 I C 2.552 178.666 176.117 -0.006 0.000 1.167 110 I CA 0.941 62.190 61.300 -0.085 0.000 1.469 110 I CB -0.214 37.681 38.000 -0.176 0.000 1.098 110 I HN 0.391 nan 8.210 nan 0.000 0.436 111 R N 1.436 121.958 120.500 0.036 0.000 2.096 111 R HA -0.263 4.076 4.340 -0.002 0.000 0.240 111 R C 2.372 178.701 176.300 0.048 0.000 1.139 111 R CA 2.434 58.574 56.100 0.065 0.000 0.952 111 R CB -0.323 30.048 30.300 0.118 0.000 0.854 111 R HN 0.417 nan 8.270 nan 0.000 0.436 112 E N 1.634 121.857 120.200 0.039 0.000 2.028 112 E HA -0.118 4.230 4.350 -0.002 0.000 0.191 112 E C 0.856 177.468 176.600 0.020 0.000 0.988 112 E CA 1.243 57.656 56.400 0.023 0.000 0.799 112 E CB -0.377 29.330 29.700 0.012 0.000 0.755 112 E HN 0.469 nan 8.360 nan 0.000 0.447 113 K N 0.800 121.209 120.400 0.014 0.000 2.436 113 K HA 0.114 4.433 4.320 -0.002 0.000 0.275 113 K C 1.314 177.938 176.600 0.040 0.000 0.999 113 K CA 0.558 56.857 56.287 0.021 0.000 0.980 113 K CB 0.769 33.274 32.500 0.007 0.000 0.919 113 K HN 0.367 nan 8.250 nan 0.000 0.484 114 S N 2.996 118.722 115.700 0.043 0.000 2.468 114 S HA 0.003 4.472 4.470 -0.002 0.000 0.226 114 S C -0.059 174.576 174.600 0.060 0.000 1.051 114 S CA -0.172 58.057 58.200 0.048 0.000 0.943 114 S CB 0.000 63.222 63.200 0.036 0.000 0.810 114 S HN 0.710 nan 8.310 nan 0.000 0.509 115 E N 1.793 122.030 120.200 0.063 0.000 2.418 115 E HA 0.075 4.424 4.350 -0.002 0.000 0.261 115 E C -0.059 176.601 176.600 0.100 0.000 1.070 115 E CA -0.248 56.195 56.400 0.071 0.000 0.931 115 E CB 0.382 30.124 29.700 0.071 0.000 0.954 115 E HN 0.318 nan 8.360 nan 0.000 0.439 116 R N 2.168 122.721 120.500 0.089 0.000 2.449 116 R HA -0.006 4.332 4.340 -0.002 0.000 0.296 116 R C -0.618 175.765 176.300 0.138 0.000 1.047 116 R CA 0.076 56.242 56.100 0.108 0.000 1.018 116 R CB 0.199 30.538 30.300 0.064 0.000 0.962 116 R HN 0.480 nan 8.270 nan 0.000 0.428 117 H N 1.320 120.439 119.070 0.083 0.000 2.502 117 H HA 0.370 4.925 4.556 -0.002 0.000 0.338 117 H C -0.935 174.443 175.328 0.084 0.000 1.155 117 H CA -0.003 56.082 56.048 0.063 0.000 1.237 117 H CB 1.822 31.607 29.762 0.039 0.000 1.534 117 H HN 0.520 nan 8.280 nan 0.000 0.523 118 T N 3.510 117.818 114.554 -0.409 0.000 2.841 118 T HA 0.407 4.755 4.350 -0.002 0.000 0.285 118 T C -1.071 173.504 174.700 -0.207 0.000 0.991 118 T CA -0.692 61.289 62.100 -0.199 0.000 0.966 118 T CB 0.958 69.686 68.868 -0.234 0.000 0.962 118 T HN 0.308 nan 8.240 nan 0.000 0.438 119 V N 3.812 123.709 119.914 -0.029 0.000 2.448 119 V HA 0.597 4.715 4.120 -0.002 0.000 0.295 119 V C -0.441 175.623 176.094 -0.050 0.000 1.025 119 V CA -0.706 61.574 62.300 -0.033 0.000 0.859 119 V CB 1.797 33.630 31.823 0.017 0.000 0.988 119 V HN 0.701 nan 8.190 nan 0.000 0.431 120 V N 5.442 125.297 119.914 -0.098 0.000 2.483 120 V HA 0.371 4.490 4.120 -0.002 0.000 0.297 120 V C -0.185 175.977 176.094 0.112 0.000 1.027 120 V CA -0.675 61.612 62.300 -0.021 0.000 0.855 120 V CB 2.116 33.860 31.823 -0.131 0.000 0.995 120 V HN 0.615 nan 8.190 nan 0.000 0.424 121 V N 6.672 126.651 119.914 0.108 0.000 2.405 121 V HA 0.308 4.426 4.120 -0.002 0.000 0.264 121 V C 1.289 177.467 176.094 0.139 0.000 1.048 121 V CA -0.128 62.240 62.300 0.114 0.000 0.966 121 V CB 0.724 32.588 31.823 0.068 0.000 1.015 121 V HN 0.813 nan 8.190 nan 0.000 0.477 122 R N 1.750 122.347 120.500 0.162 0.000 2.189 122 R HA 0.126 4.465 4.340 -0.002 0.000 0.203 122 R C 0.869 177.176 176.300 0.013 0.000 1.012 122 R CA 0.027 56.182 56.100 0.091 0.000 1.015 122 R CB 0.272 30.620 30.300 0.080 0.000 0.938 122 R HN 0.606 nan 8.270 nan 0.000 0.472 123 S N 1.497 117.220 115.700 0.037 0.000 2.558 123 S HA 0.005 4.473 4.470 -0.002 0.000 0.288 123 S C 0.163 174.752 174.600 -0.017 0.000 1.318 123 S CA 0.322 58.529 58.200 0.013 0.000 1.056 123 S CB 1.055 64.283 63.200 0.045 0.000 0.853 123 S HN 0.104 nan 8.310 nan 0.000 0.505 124 T N 3.652 118.168 114.554 -0.063 0.000 2.769 124 T HA 0.388 4.737 4.350 -0.002 0.000 0.293 124 T C 0.191 174.894 174.700 0.006 0.000 0.931 124 T CA -0.416 61.612 62.100 -0.119 0.000 1.139 124 T CB -0.325 68.382 68.868 -0.268 0.000 0.881 124 T HN 0.528 nan 8.240 nan 0.000 0.532 125 V N 2.104 122.075 119.914 0.094 0.000 2.962 125 V HA 0.675 4.793 4.120 -0.002 0.000 0.313 125 V C -0.411 175.880 176.094 0.328 0.000 1.099 125 V CA -1.469 60.942 62.300 0.185 0.000 0.971 125 V CB 1.529 33.415 31.823 0.105 0.000 1.028 125 V HN 0.421 nan 8.190 nan 0.000 0.430 126 L N 2.734 124.097 121.223 0.234 0.000 2.476 126 L HA 0.498 4.837 4.340 -0.002 0.000 0.264 126 L C -2.134 174.777 176.870 0.068 0.000 1.224 126 L CA -1.533 53.353 54.840 0.076 0.000 0.821 126 L CB -0.239 41.777 42.059 -0.072 0.000 1.101 126 L HN 0.592 nan 8.230 nan 0.000 0.488 127 P HA 0.272 nan 4.420 nan 0.000 0.268 127 P C 0.499 177.808 177.300 0.014 0.000 1.204 127 P CA 0.739 63.857 63.100 0.031 0.000 0.768 127 P CB 0.691 32.399 31.700 0.014 0.000 0.842 128 G N 1.851 110.665 108.800 0.023 0.000 2.258 128 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.233 128 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.233 128 G C 1.276 176.188 174.900 0.019 0.000 1.006 128 G CA 0.530 45.640 45.100 0.015 0.000 0.620 128 G HN 0.452 nan 8.290 nan 0.000 0.511 129 T N 1.014 115.585 114.554 0.028 0.000 2.746 129 T HA -0.055 4.294 4.350 -0.002 0.000 0.267 129 T C 2.511 177.228 174.700 0.027 0.000 1.039 129 T CA 1.982 64.099 62.100 0.029 0.000 1.142 129 T CB -0.254 68.641 68.868 0.045 0.000 0.866 129 T HN 0.323 nan 8.240 nan 0.000 0.444 130 V N 2.337 122.271 119.914 0.034 0.000 2.261 130 V HA -0.178 3.941 4.120 -0.002 0.000 0.246 130 V C 2.427 178.539 176.094 0.031 0.000 1.047 130 V CA 1.677 63.998 62.300 0.035 0.000 1.015 130 V CB -0.598 31.249 31.823 0.041 0.000 0.642 130 V HN 0.411 nan 8.190 nan 0.000 0.446 131 N N 0.646 119.361 118.700 0.025 0.000 2.244 131 N HA -0.087 4.652 4.740 -0.002 0.000 0.183 131 N C 1.487 177.007 175.510 0.016 0.000 1.016 131 N CA 1.165 54.227 53.050 0.020 0.000 0.866 131 N CB -0.374 38.122 38.487 0.015 0.000 0.980 131 N HN 0.496 nan 8.380 nan 0.000 0.430 132 N N -0.736 117.972 118.700 0.013 0.000 2.356 132 N HA 0.082 4.820 4.740 -0.002 0.000 0.178 132 N C 1.156 176.668 175.510 0.004 0.000 1.075 132 N CA 0.252 53.306 53.050 0.007 0.000 0.889 132 N CB 0.827 39.317 38.487 0.004 0.000 0.999 132 N HN 0.070 nan 8.380 nan 0.000 0.464 133 V N -0.342 119.575 119.914 0.005 0.000 3.161 133 V HA 0.037 4.155 4.120 -0.002 0.000 0.221 133 V C 2.173 178.260 176.094 -0.011 0.000 1.296 133 V CA 0.536 62.832 62.300 -0.005 0.000 1.306 133 V CB -0.330 31.490 31.823 -0.006 0.000 1.171 133 V HN 0.065 nan 8.190 nan 0.000 0.513 134 V N -0.452 119.462 119.914 -0.001 0.000 2.323 134 V HA -0.123 3.996 4.120 -0.002 0.000 0.244 134 V C 2.117 178.219 176.094 0.013 0.000 1.041 134 V CA 2.039 64.333 62.300 -0.010 0.000 1.025 134 V CB -0.579 31.244 31.823 -0.000 0.000 0.656 134 V HN 0.438 nan 8.190 nan 0.000 0.451 135 I N 0.595 121.198 120.570 0.053 0.000 2.142 135 I HA -0.075 4.093 4.170 -0.002 0.000 0.240 135 I C 0.091 176.261 176.117 0.089 0.000 1.078 135 I CA 1.861 63.229 61.300 0.113 0.000 1.343 135 I CB -1.442 36.615 38.000 0.096 0.000 1.046 135 I HN 0.346 nan 8.210 nan 0.000 0.405 136 P HA -0.162 nan 4.420 nan 0.000 0.216 136 P C 1.923 179.219 177.300 -0.006 0.000 1.150 136 P CA 1.469 64.583 63.100 0.023 0.000 0.837 136 P CB 0.023 31.729 31.700 0.009 0.000 0.786 137 L N -1.512 119.688 121.223 -0.038 0.000 2.072 137 L HA -0.110 4.229 4.340 -0.002 0.000 0.205 137 L C 2.403 179.185 176.870 -0.148 0.000 1.079 137 L CA 1.305 56.087 54.840 -0.098 0.000 0.752 137 L CB -0.645 41.340 42.059 -0.123 0.000 0.906 137 L HN -0.073 nan 8.230 nan 0.000 0.436 138 I N -0.421 120.068 120.570 -0.135 0.000 2.315 138 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 138 I C 2.404 178.416 176.117 -0.176 0.000 1.117 138 I CA 1.210 62.359 61.300 -0.252 0.000 1.404 138 I CB -0.200 37.586 38.000 -0.356 0.000 1.071 138 I HN 0.283 nan 8.210 nan 0.000 0.419 139 E N 0.885 121.106 120.200 0.035 0.000 2.028 139 E HA -0.229 4.120 4.350 -0.002 0.000 0.191 139 E C 2.088 178.715 176.600 0.045 0.000 0.988 139 E CA 1.543 58.022 56.400 0.131 0.000 0.799 139 E CB -0.421 29.383 29.700 0.174 0.000 0.755 139 E HN 0.650 nan 8.360 nan 0.000 0.447 140 D N 0.373 120.778 120.400 0.009 0.000 2.182 140 D HA -0.147 4.492 4.640 -0.002 0.000 0.201 140 D C 1.954 178.256 176.300 0.005 0.000 0.986 140 D CA 1.385 55.390 54.000 0.007 0.000 0.847 140 D CB -0.812 39.984 40.800 -0.007 0.000 0.942 140 D HN 0.204 nan 8.370 nan 0.000 0.467 141 C N 0.164 119.413 119.300 -0.087 0.000 2.590 141 C HA 0.239 4.698 4.460 -0.002 0.000 0.272 141 C C 3.128 178.145 174.990 0.046 0.000 1.338 141 C CA 1.032 59.974 59.018 -0.127 0.000 1.746 141 C CB -0.058 27.261 27.740 -0.702 0.000 2.020 141 C HN 0.682 nan 8.230 nan 0.000 0.531 142 S N -0.138 115.550 115.700 -0.020 0.000 2.456 142 S HA 0.294 4.762 4.470 -0.002 0.000 0.224 142 S C 1.650 176.296 174.600 0.076 0.000 1.035 142 S CA 1.203 59.416 58.200 0.022 0.000 0.940 142 S CB -0.327 62.827 63.200 -0.077 0.000 0.799 142 S HN 1.006 nan 8.310 nan 0.000 0.508 143 G N 1.110 109.958 108.800 0.080 0.000 2.143 143 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.249 143 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.249 143 G C -0.066 174.893 174.900 0.100 0.000 0.981 143 G CA 0.542 45.693 45.100 0.085 0.000 0.665 143 G HN 0.641 nan 8.290 nan 0.000 0.528 144 K N -0.410 120.078 120.400 0.146 0.000 2.313 144 K HA 0.824 5.143 4.320 -0.002 0.000 0.235 144 K C 0.058 176.825 176.600 0.279 0.000 1.035 144 K CA -0.171 56.239 56.287 0.204 0.000 0.868 144 K CB 1.350 34.009 32.500 0.265 0.000 1.232 144 K HN 0.390 nan 8.250 nan 0.000 0.459 145 K N 0.480 120.978 120.400 0.162 0.000 2.270 145 K HA 0.677 4.996 4.320 -0.002 0.000 0.255 145 K C -0.550 175.747 176.600 -0.505 0.000 0.936 145 K CA -0.637 55.636 56.287 -0.023 0.000 0.809 145 K CB 1.531 34.002 32.500 -0.047 0.000 1.131 145 K HN 0.730 nan 8.250 nan 0.000 0.427 146 A N 0.387 122.734 122.820 -0.788 0.000 2.445 146 A HA 0.607 4.926 4.320 -0.002 0.000 0.242 146 A C 1.718 178.939 177.584 -0.605 0.000 1.075 146 A CA 1.240 52.498 52.037 -1.297 0.000 0.777 146 A CB -0.500 18.126 19.000 -0.624 0.000 1.013 146 A HN 2.495 nan 8.150 nan 0.000 0.493 147 G N -0.425 108.070 108.800 -0.509 0.000 3.206 147 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.217 147 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.217 147 G C 1.252 176.034 174.900 -0.197 0.000 1.350 147 G CA 1.252 46.199 45.100 -0.254 0.000 0.836 147 G HN 1.945 nan 8.290 nan 0.000 0.548 148 V N -0.037 119.757 119.914 -0.200 0.000 2.426 148 V HA 0.215 4.334 4.120 -0.002 0.000 0.242 148 V C 2.196 178.240 176.094 -0.083 0.000 1.036 148 V CA 2.886 65.119 62.300 -0.112 0.000 1.044 148 V CB -0.407 31.369 31.823 -0.078 0.000 0.688 148 V HN 0.343 nan 8.190 nan 0.000 0.462 149 D N -0.272 120.067 120.400 -0.101 0.000 2.216 149 D HA 0.196 4.835 4.640 -0.002 0.000 0.208 149 D C 0.363 176.744 176.300 0.134 0.000 0.960 149 D CA 0.992 55.015 54.000 0.037 0.000 0.861 149 D CB 0.373 41.256 40.800 0.139 0.000 0.985 149 D HN 0.674 nan 8.370 nan 0.000 0.493 150 F N -0.916 119.046 119.950 0.019 0.000 2.601 150 F HA 0.720 5.246 4.527 -0.002 0.000 0.309 150 F C -0.008 175.793 175.800 0.002 0.000 1.089 150 F CA -1.665 56.350 58.000 0.024 0.000 0.940 150 F CB 1.209 40.236 39.000 0.045 0.000 1.273 150 F HN -0.178 nan 8.300 nan 0.000 0.450 151 G N 1.192 110.076 108.800 0.140 0.000 2.400 151 G HA2 0.592 4.551 3.960 -0.002 0.000 0.301 151 G HA3 0.592 4.551 3.960 -0.002 0.000 0.301 151 G C -1.670 173.307 174.900 0.128 0.000 1.154 151 G CA -0.890 44.231 45.100 0.036 0.000 0.852 151 G HN 0.749 nan 8.290 nan 0.000 0.511 152 V N 0.487 120.433 119.914 0.054 0.000 2.808 152 V HA 0.920 5.039 4.120 -0.002 0.000 0.308 152 V C 0.459 176.573 176.094 0.035 0.000 1.099 152 V CA -0.006 62.342 62.300 0.082 0.000 0.920 152 V CB 1.681 33.573 31.823 0.115 0.000 1.014 152 V HN 1.277 nan 8.190 nan 0.000 0.425 153 G N 1.642 110.465 108.800 0.037 0.000 2.645 153 G HA2 0.786 4.745 3.960 -0.002 0.000 0.292 153 G HA3 0.786 4.745 3.960 -0.002 0.000 0.292 153 G C -0.805 174.131 174.900 0.061 0.000 1.415 153 G CA 0.066 45.191 45.100 0.042 0.000 0.785 153 G HN 0.883 nan 8.290 nan 0.000 0.483 154 T N -1.844 112.753 114.554 0.072 0.000 2.924 154 T HA 0.701 5.049 4.350 -0.002 0.000 0.291 154 T C -0.480 174.285 174.700 0.108 0.000 1.045 154 T CA -0.896 61.256 62.100 0.086 0.000 1.015 154 T CB 2.193 71.100 68.868 0.065 0.000 1.103 154 T HN 0.772 nan 8.240 nan 0.000 0.496 155 N N 1.684 120.453 118.700 0.115 0.000 2.824 155 N HA 0.238 4.977 4.740 -0.002 0.000 0.224 155 N C -3.173 172.339 175.510 0.003 0.000 1.418 155 N CA -1.126 51.991 53.050 0.112 0.000 0.743 155 N CB 1.435 40.090 38.487 0.279 0.000 1.395 155 N HN 0.316 nan 8.380 nan 0.000 0.548 156 P HA 0.009 nan 4.420 nan 0.000 0.267 156 P C -0.731 176.272 177.300 -0.495 0.000 1.200 156 P CA 0.455 63.377 63.100 -0.296 0.000 0.772 156 P CB 0.542 32.019 31.700 -0.371 0.000 0.855 157 E N 0.890 120.770 120.200 -0.533 0.000 2.202 157 E HA 0.470 4.819 4.350 -0.002 0.000 0.272 157 E C -1.051 175.126 176.600 -0.705 0.000 0.951 157 E CA -0.454 55.669 56.400 -0.462 0.000 0.813 157 E CB 0.515 30.105 29.700 -0.184 0.000 1.151 157 E HN 0.243 nan 8.360 nan 0.000 0.398 158 F N 0.953 120.886 119.950 -0.029 0.000 2.735 158 F HA 0.316 4.841 4.527 -0.002 0.000 0.304 158 F C -0.217 175.605 175.800 0.038 0.000 1.119 158 F CA -0.620 57.387 58.000 0.011 0.000 1.280 158 F CB 0.222 39.227 39.000 0.009 0.000 0.994 158 F HN 0.219 nan 8.300 nan 0.000 0.520 159 L N 1.621 122.919 121.223 0.125 0.000 2.453 159 L HA 0.279 4.617 4.340 -0.002 0.000 0.272 159 L C 0.446 177.381 176.870 0.108 0.000 1.182 159 L CA 0.021 54.936 54.840 0.125 0.000 0.858 159 L CB 0.427 42.556 42.059 0.117 0.000 1.120 159 L HN 0.129 nan 8.230 nan 0.000 0.474 160 R N 1.939 122.502 120.500 0.104 0.000 2.474 160 R HA 0.319 4.657 4.340 -0.002 0.000 0.295 160 R C -0.541 175.802 176.300 0.072 0.000 0.980 160 R CA -0.782 55.364 56.100 0.076 0.000 0.934 160 R CB 1.366 31.702 30.300 0.060 0.000 1.101 160 R HN 0.546 nan 8.270 nan 0.000 0.469 161 E N 0.908 121.138 120.200 0.050 0.000 2.392 161 E HA -0.059 4.290 4.350 -0.002 0.000 0.264 161 E C 0.310 176.946 176.600 0.060 0.000 1.024 161 E CA 0.810 57.249 56.400 0.065 0.000 0.903 161 E CB 0.757 30.456 29.700 -0.002 0.000 0.963 161 E HN 0.846 nan 8.360 nan 0.000 0.432 162 S N 0.641 116.392 115.700 0.084 0.000 2.000 162 S HA -0.231 4.238 4.470 -0.002 0.000 0.243 162 S C 0.753 175.391 174.600 0.064 0.000 1.092 162 S CA 1.410 59.650 58.200 0.067 0.000 1.426 162 S CB -1.787 61.440 63.200 0.046 0.000 1.779 162 S HN 0.759 nan 8.310 nan 0.000 0.565 163 T N -1.725 112.871 114.554 0.071 0.000 3.393 163 T HA 0.827 5.176 4.350 -0.002 0.000 0.298 163 T C 1.463 176.224 174.700 0.102 0.000 1.004 163 T CA 0.785 62.932 62.100 0.078 0.000 0.956 163 T CB 0.526 69.435 68.868 0.068 0.000 1.182 163 T HN 1.226 nan 8.240 nan 0.000 0.497 164 A N 1.842 124.724 122.820 0.104 0.000 1.883 164 A HA 0.100 4.418 4.320 -0.002 0.000 0.217 164 A C 2.047 179.720 177.584 0.148 0.000 1.186 164 A CA 1.331 53.442 52.037 0.123 0.000 0.624 164 A CB -0.690 18.377 19.000 0.111 0.000 0.822 164 A HN 0.609 nan 8.150 nan 0.000 0.444 165 I N -0.197 120.443 120.570 0.117 0.000 2.202 165 I HA -0.217 3.952 4.170 -0.002 0.000 0.242 165 I C 3.112 179.339 176.117 0.182 0.000 1.091 165 I CA 1.646 63.018 61.300 0.120 0.000 1.368 165 I CB -0.352 37.685 38.000 0.062 0.000 1.058 165 I HN 0.416 nan 8.210 nan 0.000 0.410 166 K N 0.200 120.709 120.400 0.181 0.000 2.103 166 K HA -0.240 4.079 4.320 -0.002 0.000 0.207 166 K C 1.669 178.430 176.600 0.268 0.000 1.048 166 K CA 2.186 58.626 56.287 0.255 0.000 0.930 166 K CB -1.059 31.558 32.500 0.196 0.000 0.716 166 K HN 0.327 nan 8.250 nan 0.000 0.444 167 D N -1.332 119.188 120.400 0.199 0.000 2.144 167 D HA -0.074 4.565 4.640 -0.002 0.000 0.200 167 D C 1.762 178.153 176.300 0.152 0.000 0.978 167 D CA 1.043 55.146 54.000 0.172 0.000 0.833 167 D CB -0.327 40.561 40.800 0.148 0.000 0.961 167 D HN 0.587 nan 8.370 nan 0.000 0.470 168 Y N 1.776 122.116 120.300 0.066 0.000 2.163 168 Y HA -0.172 4.377 4.550 -0.002 0.000 0.288 168 Y C 1.645 177.529 175.900 -0.026 0.000 1.136 168 Y CA 1.533 59.653 58.100 0.033 0.000 1.147 168 Y CB 0.012 38.488 38.460 0.027 0.000 0.987 168 Y HN -0.154 nan 8.280 nan 0.000 0.509 169 D N -0.765 119.713 120.400 0.131 0.000 2.183 169 D HA -0.090 4.549 4.640 -0.002 0.000 0.203 169 D C -0.224 175.651 176.300 -0.708 0.000 0.969 169 D CA 1.322 55.165 54.000 -0.261 0.000 0.842 169 D CB -0.096 40.483 40.800 -0.368 0.000 0.957 169 D HN 0.264 nan 8.370 nan 0.000 0.484 170 F N 0.883 120.867 119.950 0.056 0.000 2.710 170 F HA 0.296 4.822 4.527 -0.002 0.000 0.345 170 F C -2.202 173.598 175.800 -0.000 0.000 1.362 170 F CA -1.908 56.106 58.000 0.023 0.000 1.175 170 F CB 1.298 40.314 39.000 0.028 0.000 1.561 170 F HN -0.245 nan 8.300 nan 0.000 0.593 171 P HA 0.351 nan 4.420 nan 0.000 0.278 171 P C -2.329 174.967 177.300 -0.006 0.000 1.258 171 P CA -1.233 61.873 63.100 0.010 0.000 0.811 171 P CB 0.647 32.300 31.700 -0.079 0.000 1.063 175 V N 3.584 123.533 119.914 0.058 0.000 2.513 175 V HA 0.881 5.000 4.120 -0.002 0.000 0.299 175 V C -0.907 175.225 176.094 0.064 0.000 1.035 175 V CA -0.666 61.684 62.300 0.084 0.000 0.889 175 V CB 1.212 33.133 31.823 0.163 0.000 0.988 175 V HN 0.869 nan 8.190 nan 0.000 0.440 176 I N 5.518 126.125 120.570 0.063 0.000 2.436 176 I HA 0.633 4.802 4.170 -0.002 0.000 0.289 176 I C 0.723 176.881 176.117 0.068 0.000 1.010 176 I CA -0.511 60.835 61.300 0.078 0.000 1.098 176 I CB 1.963 40.017 38.000 0.089 0.000 1.266 176 I HN 0.854 nan 8.210 nan 0.000 0.434 177 G N 5.208 114.050 108.800 0.069 0.000 2.329 177 G HA2 0.531 4.490 3.960 -0.002 0.000 0.309 177 G HA3 0.531 4.490 3.960 -0.002 0.000 0.309 177 G C -0.716 174.214 174.900 0.051 0.000 1.110 177 G CA -0.254 44.880 45.100 0.057 0.000 0.923 177 G HN 0.721 nan 8.290 nan 0.000 0.430 178 E N 2.680 122.903 120.200 0.039 0.000 2.266 178 E HA 0.559 4.908 4.350 -0.002 0.000 0.268 178 E C -0.614 175.996 176.600 0.017 0.000 0.879 178 E CA -0.931 55.487 56.400 0.029 0.000 0.762 178 E CB 1.957 31.674 29.700 0.029 0.000 1.199 178 E HN 0.316 nan 8.360 nan 0.000 0.422 179 L N 1.124 122.351 121.223 0.007 0.000 2.985 179 L HA 0.162 4.501 4.340 -0.002 0.000 0.177 179 L C 0.621 177.481 176.870 -0.017 0.000 1.387 179 L CA -0.392 54.444 54.840 -0.007 0.000 0.982 179 L CB -0.147 41.903 42.059 -0.016 0.000 1.376 179 L HN 0.718 nan 8.230 nan 0.000 0.603 180 D N 1.019 121.401 120.400 -0.029 0.000 2.382 180 D HA 0.047 4.686 4.640 -0.002 0.000 0.245 180 D C 0.663 176.953 176.300 -0.017 0.000 1.120 180 D CA 0.351 54.331 54.000 -0.033 0.000 0.890 180 D CB 1.734 42.502 40.800 -0.054 0.000 1.201 180 D HN 0.164 nan 8.370 nan 0.000 0.433 181 K N 2.760 123.152 120.400 -0.013 0.000 2.097 181 K HA -0.229 4.089 4.320 -0.002 0.000 0.206 181 K C 2.183 178.781 176.600 -0.004 0.000 1.049 181 K CA 1.864 58.149 56.287 -0.004 0.000 0.933 181 K CB -1.058 31.440 32.500 -0.003 0.000 0.717 181 K HN 0.618 nan 8.250 nan 0.000 0.442 182 Q N 0.041 119.834 119.800 -0.011 0.000 2.045 182 Q HA -0.125 4.213 4.340 -0.002 0.000 0.206 182 Q C 2.535 178.526 176.000 -0.015 0.000 0.991 182 Q CA 2.657 58.452 55.803 -0.013 0.000 0.851 182 Q CB -0.756 27.971 28.738 -0.019 0.000 0.911 182 Q HN 0.645 nan 8.270 nan 0.000 0.418 183 T N -0.174 114.369 114.554 -0.018 0.000 2.708 183 T HA -0.146 4.202 4.350 -0.002 0.000 0.266 183 T C 1.816 176.517 174.700 0.001 0.000 1.037 183 T CA 1.326 63.413 62.100 -0.021 0.000 1.146 183 T CB -0.809 68.049 68.868 -0.017 0.000 0.865 183 T HN 0.598 nan 8.240 nan 0.000 0.435 184 G N 1.444 110.253 108.800 0.016 0.000 2.422 184 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 184 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 184 G C 1.305 176.230 174.900 0.043 0.000 1.146 184 G CA 0.932 46.055 45.100 0.038 0.000 0.769 184 G HN 0.382 nan 8.290 nan 0.000 0.547 185 D N 0.056 120.471 120.400 0.025 0.000 2.144 185 D HA -0.041 4.597 4.640 -0.002 0.000 0.200 185 D C 2.444 178.759 176.300 0.024 0.000 0.978 185 D CA 0.303 54.318 54.000 0.025 0.000 0.833 185 D CB -0.191 40.618 40.800 0.014 0.000 0.961 185 D HN 0.156 nan 8.370 nan 0.000 0.470 186 L N 0.422 121.648 121.223 0.006 0.000 2.046 186 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 186 L C 2.346 179.216 176.870 0.000 0.000 1.077 186 L CA 1.118 55.950 54.840 -0.013 0.000 0.747 186 L CB -0.512 41.516 42.059 -0.052 0.000 0.896 186 L HN 0.051 nan 8.230 nan 0.000 0.432 187 L N -1.045 120.205 121.223 0.044 0.000 2.093 187 L HA -0.176 4.162 4.340 -0.002 0.000 0.208 187 L C 2.590 179.565 176.870 0.176 0.000 1.085 187 L CA 1.126 56.045 54.840 0.133 0.000 0.755 187 L CB -0.643 41.555 42.059 0.231 0.000 0.904 187 L HN 0.349 nan 8.230 nan 0.000 0.435 188 E N 0.869 121.151 120.200 0.137 0.000 2.085 188 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 188 E C 1.848 178.507 176.600 0.099 0.000 0.994 188 E CA 1.598 58.078 56.400 0.133 0.000 0.801 188 E CB 0.040 29.791 29.700 0.085 0.000 0.743 188 E HN 0.539 nan 8.360 nan 0.000 0.453 189 E N 0.182 120.416 120.200 0.056 0.000 2.051 189 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 189 E C 2.392 179.008 176.600 0.027 0.000 0.991 189 E CA 1.191 57.617 56.400 0.042 0.000 0.799 189 E CB -0.165 29.555 29.700 0.033 0.000 0.748 189 E HN 0.349 nan 8.360 nan 0.000 0.449 190 I N -0.027 120.509 120.570 -0.057 0.000 2.264 190 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 190 I C 1.467 177.441 176.117 -0.237 0.000 1.111 190 I CA 1.251 62.424 61.300 -0.211 0.000 1.382 190 I CB -0.035 37.671 38.000 -0.490 0.000 1.060 190 I HN 0.138 nan 8.210 nan 0.000 0.418 191 Y N -0.625 119.722 120.300 0.079 0.000 2.458 191 Y HA 0.173 4.721 4.550 -0.002 0.000 0.256 191 Y C 2.159 178.074 175.900 0.025 0.000 1.159 191 Y CA -0.307 57.815 58.100 0.037 0.000 1.261 191 Y CB -0.404 38.062 38.460 0.012 0.000 1.119 191 Y HN -0.004 nan 8.280 nan 0.000 0.524 192 R N 1.455 122.044 120.500 0.147 0.000 2.113 192 R HA -0.256 4.082 4.340 -0.002 0.000 0.244 192 R C 2.117 178.463 176.300 0.076 0.000 1.142 192 R CA 2.243 58.402 56.100 0.097 0.000 0.953 192 R CB -0.112 30.230 30.300 0.070 0.000 0.860 192 R HN 0.430 nan 8.270 nan 0.000 0.438 193 E N 1.083 121.326 120.200 0.072 0.000 2.418 193 E HA 0.028 4.377 4.350 -0.002 0.000 0.197 193 E C 0.927 177.549 176.600 0.036 0.000 1.026 193 E CA 0.813 57.242 56.400 0.049 0.000 0.862 193 E CB -0.423 29.302 29.700 0.041 0.000 0.799 193 E HN 0.392 nan 8.360 nan 0.000 0.518 194 L N 1.351 122.601 121.223 0.045 0.000 2.416 194 L HA 0.185 4.523 4.340 -0.002 0.000 0.272 194 L C 0.333 177.212 176.870 0.015 0.000 1.161 194 L CA -0.413 54.429 54.840 0.003 0.000 0.845 194 L CB 1.080 43.135 42.059 -0.006 0.000 1.119 194 L HN 0.123 nan 8.230 nan 0.000 0.464 195 D N 3.054 123.468 120.400 0.023 0.000 2.671 195 D HA 0.433 5.072 4.640 -0.002 0.000 0.228 195 D C -0.358 175.969 176.300 0.046 0.000 1.102 195 D CA 0.232 54.266 54.000 0.057 0.000 1.044 195 D CB 0.051 40.920 40.800 0.115 0.000 1.113 195 D HN 0.607 nan 8.370 nan 0.000 0.480 196 A N 2.090 124.921 122.820 0.018 0.000 2.597 196 A HA 0.580 4.899 4.320 -0.002 0.000 0.292 196 A C -2.736 174.841 177.584 -0.013 0.000 1.057 196 A CA -1.278 50.757 52.037 -0.003 0.000 0.674 196 A CB 0.573 19.560 19.000 -0.023 0.000 1.278 196 A HN 0.206 nan 8.150 nan 0.000 0.416 197 P HA 0.417 nan 4.420 nan 0.000 0.268 197 P C -0.867 176.415 177.300 -0.030 0.000 1.205 197 P CA 0.300 63.386 63.100 -0.025 0.000 0.771 197 P CB 0.270 31.948 31.700 -0.037 0.000 0.858 198 I N 3.772 124.337 120.570 -0.009 0.000 2.330 198 I HA 0.316 4.484 4.170 -0.002 0.000 0.289 198 I C 0.128 176.246 176.117 0.002 0.000 1.001 198 I CA -0.489 60.810 61.300 -0.001 0.000 1.193 198 I CB 0.693 38.714 38.000 0.034 0.000 1.345 198 I HN 0.147 nan 8.210 nan 0.000 0.461 199 I N 7.030 127.598 120.570 -0.003 0.000 2.355 199 I HA 0.380 4.549 4.170 -0.002 0.000 0.288 199 I C -0.080 176.050 176.117 0.022 0.000 0.999 199 I CA -0.491 60.811 61.300 0.004 0.000 1.163 199 I CB 1.123 39.117 38.000 -0.010 0.000 1.316 199 I HN 0.445 nan 8.210 nan 0.000 0.454 200 R N 6.318 126.833 120.500 0.025 0.000 2.295 200 R HA 0.582 4.921 4.340 -0.002 0.000 0.324 200 R C -0.604 175.714 176.300 0.029 0.000 0.968 200 R CA -0.779 55.341 56.100 0.033 0.000 0.837 200 R CB 1.544 31.863 30.300 0.033 0.000 1.133 200 R HN 0.413 nan 8.270 nan 0.000 0.450 201 K N 0.564 120.985 120.400 0.035 0.000 2.283 201 K HA 0.344 4.663 4.320 -0.002 0.000 0.257 201 K C -0.176 176.444 176.600 0.034 0.000 1.066 201 K CA -0.728 55.579 56.287 0.033 0.000 0.891 201 K CB 1.272 33.794 32.500 0.037 0.000 1.438 201 K HN 0.639 nan 8.250 nan 0.000 0.464 202 T N -1.984 112.590 114.554 0.033 0.000 2.860 202 T HA 0.113 4.462 4.350 -0.002 0.000 0.299 202 T C 1.616 176.340 174.700 0.041 0.000 1.045 202 T CA -0.582 61.538 62.100 0.032 0.000 1.071 202 T CB 0.485 69.371 68.868 0.030 0.000 0.985 202 T HN 0.158 nan 8.240 nan 0.000 0.537 203 V N 2.258 122.195 119.914 0.039 0.000 2.282 203 V HA -0.140 3.979 4.120 -0.002 0.000 0.249 203 V C 3.389 179.515 176.094 0.054 0.000 1.057 203 V CA 2.727 65.055 62.300 0.046 0.000 1.032 203 V CB -1.834 30.014 31.823 0.041 0.000 0.645 203 V HN 1.097 nan 8.190 nan 0.000 0.447 204 E N -0.587 119.641 120.200 0.047 0.000 2.077 204 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 204 E C 2.233 178.870 176.600 0.061 0.000 0.989 204 E CA 1.842 58.272 56.400 0.051 0.000 0.800 204 E CB -0.874 28.849 29.700 0.039 0.000 0.746 204 E HN 0.439 nan 8.360 nan 0.000 0.452 205 V N 0.844 120.792 119.914 0.056 0.000 2.358 205 V HA -0.085 4.034 4.120 -0.002 0.000 0.246 205 V C 2.953 179.090 176.094 0.073 0.000 1.047 205 V CA 1.691 64.027 62.300 0.060 0.000 1.035 205 V CB -0.698 31.154 31.823 0.048 0.000 0.658 205 V HN 0.681 nan 8.190 nan 0.000 0.452 206 A N -0.575 122.288 122.820 0.072 0.000 1.883 206 A HA -0.139 4.179 4.320 -0.002 0.000 0.217 206 A C 1.492 179.134 177.584 0.097 0.000 1.186 206 A CA 1.205 53.292 52.037 0.083 0.000 0.624 206 A CB -0.347 18.697 19.000 0.072 0.000 0.822 206 A HN 0.517 nan 8.150 nan 0.000 0.444 210 K N 1.574 122.061 120.400 0.146 0.000 2.032 210 K HA -0.124 4.195 4.320 -0.002 0.000 0.209 210 K C 1.891 178.474 176.600 -0.029 0.000 1.048 210 K CA 2.298 58.611 56.287 0.044 0.000 0.927 210 K CB -0.517 31.898 32.500 -0.142 0.000 0.712 210 K HN 0.334 nan 8.250 nan 0.000 0.441 211 Y N 0.661 120.983 120.300 0.037 0.000 2.224 211 Y HA -0.168 4.381 4.550 -0.002 0.000 0.289 211 Y C 2.357 178.280 175.900 0.039 0.000 1.146 211 Y CA 1.965 60.084 58.100 0.031 0.000 1.182 211 Y CB -0.487 37.992 38.460 0.031 0.000 0.983 211 Y HN 0.126 nan 8.280 nan 0.000 0.524 212 T N -1.241 113.430 114.554 0.194 0.000 2.777 212 T HA -0.205 4.143 4.350 -0.002 0.000 0.266 212 T C 2.132 176.891 174.700 0.099 0.000 1.040 212 T CA 1.465 63.645 62.100 0.133 0.000 1.141 212 T CB -0.810 68.109 68.868 0.085 0.000 0.868 212 T HN 0.404 nan 8.240 nan 0.000 0.444 213 C N 1.799 121.130 119.300 0.051 0.000 2.413 213 C HA -0.076 4.383 4.460 -0.002 0.000 0.276 213 C C 2.811 177.582 174.990 -0.365 0.000 1.236 213 C CA 0.587 59.560 59.018 -0.076 0.000 1.735 213 C CB -1.231 26.533 27.740 0.039 0.000 2.031 213 C HN 0.546 nan 8.230 nan 0.000 0.474 214 N N 0.638 119.223 118.700 -0.190 0.000 2.188 214 N HA -0.072 4.666 4.740 -0.002 0.000 0.184 214 N C 1.606 177.113 175.510 -0.005 0.000 1.018 214 N CA 0.967 53.928 53.050 -0.150 0.000 0.858 214 N CB -0.432 38.020 38.487 -0.058 0.000 0.989 214 N HN 0.337 nan 8.380 nan 0.000 0.426 215 V N 0.253 120.217 119.914 0.083 0.000 2.548 215 V HA -0.143 3.975 4.120 -0.002 0.000 0.249 215 V C 1.977 178.192 176.094 0.202 0.000 1.055 215 V CA 0.899 63.285 62.300 0.143 0.000 1.065 215 V CB -0.462 31.462 31.823 0.168 0.000 0.681 215 V HN 0.506 nan 8.190 nan 0.000 0.462 216 W N 0.780 122.076 121.300 -0.006 0.000 2.381 216 W HA -0.187 4.471 4.660 -0.002 0.000 0.301 216 W C 2.359 178.962 176.519 0.140 0.000 1.205 216 W CA 1.751 59.121 57.345 0.042 0.000 1.285 216 W CB -0.303 29.169 29.460 0.019 0.000 1.133 216 W HN 0.418 nan 8.180 nan 0.000 0.521 217 H N 0.034 119.095 119.070 -0.014 0.000 2.353 217 H HA -0.133 4.422 4.556 -0.002 0.000 0.300 217 H C 2.497 177.745 175.328 -0.134 0.000 1.090 217 H CA 1.231 57.194 56.048 -0.141 0.000 1.327 217 H CB -0.265 29.493 29.762 -0.007 0.000 1.383 217 H HN 0.176 nan 8.280 nan 0.000 0.508 218 A N 1.161 124.029 122.820 0.080 0.000 1.969 218 A HA -0.067 4.252 4.320 -0.002 0.000 0.218 218 A C 2.528 180.111 177.584 -0.003 0.000 1.169 218 A CA 1.211 53.272 52.037 0.041 0.000 0.635 218 A CB -0.672 18.367 19.000 0.065 0.000 0.810 218 A HN 0.462 nan 8.150 nan 0.000 0.445 219 A N -0.035 122.768 122.820 -0.029 0.000 1.930 219 A HA -0.103 4.215 4.320 -0.002 0.000 0.217 219 A C 2.088 179.579 177.584 -0.155 0.000 1.175 219 A CA 1.657 53.669 52.037 -0.042 0.000 0.627 219 A CB -0.354 18.668 19.000 0.036 0.000 0.815 219 A HN 0.537 nan 8.150 nan 0.000 0.443 220 K N -0.372 119.799 120.400 -0.381 0.000 2.026 220 K HA -0.074 4.244 4.320 -0.002 0.000 0.208 220 K C 1.855 178.395 176.600 -0.100 0.000 1.048 220 K CA 1.470 57.540 56.287 -0.363 0.000 0.929 220 K CB -0.439 31.742 32.500 -0.532 0.000 0.713 220 K HN 0.268 nan 8.250 nan 0.000 0.439 221 V N 1.481 121.345 119.914 -0.082 0.000 2.332 221 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 221 V C 2.156 178.252 176.094 0.002 0.000 1.055 221 V CA 2.156 64.438 62.300 -0.030 0.000 1.038 221 V CB -0.684 31.124 31.823 -0.025 0.000 0.651 221 V HN 0.426 nan 8.190 nan 0.000 0.450 222 T N -0.083 114.481 114.554 0.016 0.000 2.737 222 T HA -0.180 4.169 4.350 -0.002 0.000 0.265 222 T C 1.671 176.401 174.700 0.050 0.000 1.038 222 T CA 1.845 63.964 62.100 0.031 0.000 1.144 222 T CB -0.407 68.489 68.868 0.046 0.000 0.866 222 T HN 0.445 nan 8.240 nan 0.000 0.434 223 F N 2.334 122.249 119.950 -0.059 0.000 2.069 223 F HA -0.109 4.416 4.527 -0.002 0.000 0.298 223 F C 2.485 178.255 175.800 -0.050 0.000 1.113 223 F CA 1.309 59.278 58.000 -0.052 0.000 1.214 223 F CB -0.649 38.305 39.000 -0.077 0.000 0.978 223 F HN 0.145 nan 8.300 nan 0.000 0.474 224 A N 0.194 123.058 122.820 0.073 0.000 1.933 224 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 224 A C 2.006 179.528 177.584 -0.105 0.000 1.175 224 A CA 1.866 53.888 52.037 -0.025 0.000 0.628 224 A CB -0.892 18.131 19.000 0.038 0.000 0.814 224 A HN 0.518 nan 8.150 nan 0.000 0.444 225 N N 0.076 118.731 118.700 -0.075 0.000 2.106 225 N HA -0.120 4.619 4.740 -0.002 0.000 0.188 225 N C 1.672 177.120 175.510 -0.103 0.000 1.029 225 N CA 1.617 54.625 53.050 -0.070 0.000 0.848 225 N CB -0.408 38.056 38.487 -0.039 0.000 1.007 225 N HN 0.660 nan 8.380 nan 0.000 0.423 226 E N 0.143 120.260 120.200 -0.138 0.000 2.072 226 E HA -0.068 4.281 4.350 -0.002 0.000 0.191 226 E C 1.745 178.216 176.600 -0.214 0.000 0.985 226 E CA 0.473 56.788 56.400 -0.142 0.000 0.801 226 E CB 0.043 29.677 29.700 -0.111 0.000 0.750 226 E HN 0.218 nan 8.360 nan 0.000 0.452 227 I N 0.935 121.287 120.570 -0.362 0.000 2.226 227 I HA -0.162 4.006 4.170 -0.002 0.000 0.245 227 I C 2.533 178.534 176.117 -0.193 0.000 1.100 227 I CA 1.443 62.533 61.300 -0.350 0.000 1.374 227 I CB -1.604 36.092 38.000 -0.507 0.000 1.057 227 I HN 0.136 nan 8.210 nan 0.000 0.413 228 G N 1.235 109.943 108.800 -0.154 0.000 2.440 228 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 228 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 228 G C 1.485 176.338 174.900 -0.077 0.000 1.154 228 G CA 0.706 45.750 45.100 -0.094 0.000 0.767 228 G HN 0.347 nan 8.290 nan 0.000 0.552 229 N N 0.608 119.261 118.700 -0.079 0.000 2.120 229 N HA -0.031 4.707 4.740 -0.002 0.000 0.188 229 N C 2.220 177.694 175.510 -0.060 0.000 1.024 229 N CA 0.775 53.791 53.050 -0.056 0.000 0.852 229 N CB -0.243 38.218 38.487 -0.043 0.000 1.003 229 N HN 0.371 nan 8.380 nan 0.000 0.424 230 I N 1.009 121.529 120.570 -0.084 0.000 2.252 230 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 230 I C 2.319 178.393 176.117 -0.071 0.000 1.102 230 I CA 0.840 62.088 61.300 -0.087 0.000 1.385 230 I CB -0.294 37.631 38.000 -0.125 0.000 1.064 230 I HN 0.043 nan 8.210 nan 0.000 0.414 231 A N 0.887 123.662 122.820 -0.075 0.000 1.865 231 A HA -0.306 4.013 4.320 -0.002 0.000 0.217 231 A C 2.391 179.949 177.584 -0.043 0.000 1.191 231 A CA 2.215 54.218 52.037 -0.058 0.000 0.623 231 A CB -0.671 18.293 19.000 -0.059 0.000 0.826 231 A HN 0.358 nan 8.150 nan 0.000 0.444 232 K N -0.400 119.975 120.400 -0.042 0.000 2.044 232 K HA -0.153 4.165 4.320 -0.002 0.000 0.210 232 K C 2.084 178.667 176.600 -0.028 0.000 1.049 232 K CA 1.434 57.702 56.287 -0.032 0.000 0.927 232 K CB -0.365 32.117 32.500 -0.030 0.000 0.713 232 K HN 0.383 nan 8.250 nan 0.000 0.443 233 A N 0.631 123.433 122.820 -0.032 0.000 2.070 233 A HA -0.089 4.229 4.320 -0.002 0.000 0.220 233 A C 1.914 179.483 177.584 -0.025 0.000 1.159 233 A CA 1.629 53.650 52.037 -0.027 0.000 0.656 233 A CB -0.384 18.599 19.000 -0.029 0.000 0.800 233 A HN 0.316 nan 8.150 nan 0.000 0.453 234 V N -4.450 115.446 119.914 -0.029 0.000 3.647 234 V HA 0.563 4.681 4.120 -0.002 0.000 0.279 234 V C 1.190 177.272 176.094 -0.020 0.000 1.314 234 V CA 0.538 62.823 62.300 -0.024 0.000 1.125 234 V CB -0.729 31.078 31.823 -0.027 0.000 0.907 234 V HN 1.394 nan 8.190 nan 0.000 0.434 235 G N 0.312 109.100 108.800 -0.021 0.000 2.131 235 G HA2 -0.114 3.844 3.960 -0.002 0.000 0.223 235 G HA3 -0.114 3.844 3.960 -0.002 0.000 0.223 235 G C 0.025 174.914 174.900 -0.018 0.000 0.990 235 G CA 0.396 45.485 45.100 -0.017 0.000 0.671 235 G HN 1.794 nan 8.290 nan 0.000 0.521 236 V N -3.047 116.854 119.914 -0.022 0.000 3.074 236 V HA 0.854 4.973 4.120 -0.002 0.000 0.314 236 V C -0.340 175.740 176.094 -0.024 0.000 1.117 236 V CA -1.030 61.257 62.300 -0.021 0.000 1.014 236 V CB 2.245 34.055 31.823 -0.022 0.000 1.057 236 V HN 0.111 nan 8.190 nan 0.000 0.438 237 D N 1.887 122.275 120.400 -0.021 0.000 2.352 237 D HA 0.338 4.977 4.640 -0.002 0.000 0.245 237 D C 1.295 177.580 176.300 -0.025 0.000 1.224 237 D CA 0.862 54.849 54.000 -0.021 0.000 0.879 237 D CB 1.282 42.072 40.800 -0.016 0.000 1.057 237 D HN 0.886 nan 8.370 nan 0.000 0.491 238 G N 4.146 112.928 108.800 -0.031 0.000 2.450 238 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.220 238 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.220 238 G C 1.561 176.444 174.900 -0.028 0.000 1.130 238 G CA 0.361 45.438 45.100 -0.038 0.000 0.760 238 G HN 0.491 nan 8.290 nan 0.000 0.557 239 R N 0.012 120.499 120.500 -0.022 0.000 2.092 239 R HA 0.021 4.359 4.340 -0.002 0.000 0.231 239 R C 2.395 178.688 176.300 -0.012 0.000 1.119 239 R CA 1.120 57.211 56.100 -0.016 0.000 0.970 239 R CB -0.248 30.044 30.300 -0.014 0.000 0.864 239 R HN 0.412 nan 8.270 nan 0.000 0.440 240 E N 0.547 120.739 120.200 -0.013 0.000 2.051 240 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 240 E C 0.627 177.221 176.600 -0.010 0.000 0.991 240 E CA 0.718 57.111 56.400 -0.011 0.000 0.799 240 E CB 0.180 29.873 29.700 -0.012 0.000 0.748 240 E HN -0.001 nan 8.360 nan 0.000 0.449 244 V N 1.333 121.240 119.914 -0.012 0.000 2.358 244 V HA -0.095 4.024 4.120 -0.002 0.000 0.246 244 V C 2.289 178.367 176.094 -0.028 0.000 1.047 244 V CA 1.313 63.602 62.300 -0.018 0.000 1.035 244 V CB -0.335 31.481 31.823 -0.012 0.000 0.658 244 V HN 0.269 nan 8.190 nan 0.000 0.452 245 I N -0.387 120.175 120.570 -0.012 0.000 2.264 245 I HA -0.284 3.885 4.170 -0.002 0.000 0.248 245 I C 2.150 178.237 176.117 -0.052 0.000 1.111 245 I CA 1.400 62.693 61.300 -0.012 0.000 1.382 245 I CB -0.313 37.707 38.000 0.033 0.000 1.060 245 I HN 0.344 nan 8.210 nan 0.000 0.418 246 C N 0.158 119.425 119.300 -0.054 0.000 2.539 246 C HA -0.032 4.426 4.460 -0.002 0.000 0.271 246 C C 2.330 177.192 174.990 -0.214 0.000 1.412 246 C CA 0.225 59.185 59.018 -0.096 0.000 1.729 246 C CB -1.422 26.299 27.740 -0.031 0.000 1.739 246 C HN 0.505 nan 8.230 nan 0.000 0.570 247 Q N 0.219 119.910 119.800 -0.181 0.000 2.425 247 Q HA -0.006 4.333 4.340 -0.002 0.000 0.204 247 Q C 0.153 175.968 176.000 -0.308 0.000 0.933 247 Q CA 0.422 56.097 55.803 -0.212 0.000 0.939 247 Q CB 0.089 28.780 28.738 -0.078 0.000 1.044 247 Q HN 0.537 nan 8.270 nan 0.000 0.513 248 D N -0.088 120.139 120.400 -0.288 0.000 2.428 248 D HA 0.005 4.644 4.640 -0.002 0.000 0.221 248 D C 0.154 176.311 176.300 -0.239 0.000 1.123 248 D CA -0.124 53.764 54.000 -0.187 0.000 0.869 248 D CB 0.405 41.160 40.800 -0.075 0.000 1.032 248 D HN 0.112 nan 8.370 nan 0.000 0.506 249 H N 2.609 121.695 119.070 0.026 0.000 2.529 249 H HA 0.132 4.686 4.556 -0.002 0.000 0.277 249 H C 1.543 176.886 175.328 0.025 0.000 1.004 249 H CA 0.414 56.479 56.048 0.029 0.000 1.167 249 H CB 0.619 30.392 29.762 0.018 0.000 1.445 249 H HN 0.495 nan 8.280 nan 0.000 0.554 250 K N 0.981 121.434 120.400 0.088 0.000 2.168 250 K HA 0.187 4.506 4.320 -0.002 0.000 0.201 250 K C 1.955 178.580 176.600 0.041 0.000 1.049 250 K CA 0.437 56.749 56.287 0.042 0.000 0.974 250 K CB 0.103 32.603 32.500 0.000 0.000 0.792 250 K HN 0.157 nan 8.250 nan 0.000 0.463 251 L N -0.622 120.647 121.223 0.077 0.000 2.600 251 L HA 0.153 4.492 4.340 -0.002 0.000 0.213 251 L C 1.905 178.917 176.870 0.238 0.000 1.045 251 L CA 0.116 55.069 54.840 0.188 0.000 0.863 251 L CB 0.146 42.333 42.059 0.214 0.000 1.189 251 L HN 0.190 nan 8.230 nan 0.000 0.484 252 N N 0.971 119.744 118.700 0.121 0.000 2.109 252 N HA 0.009 4.747 4.740 -0.002 0.000 0.188 252 N C 1.099 176.673 175.510 0.107 0.000 1.034 252 N CA 1.194 54.292 53.050 0.080 0.000 0.846 252 N CB 0.049 38.540 38.487 0.006 0.000 1.010 252 N HN 0.171 nan 8.380 nan 0.000 0.425 253 L N 1.248 122.530 121.223 0.099 0.000 3.084 253 L HA 0.293 4.631 4.340 -0.002 0.000 0.238 253 L C 0.170 177.153 176.870 0.189 0.000 1.327 253 L CA -0.328 54.607 54.840 0.159 0.000 1.094 253 L CB -0.231 41.937 42.059 0.182 0.000 1.477 253 L HN 0.095 nan 8.230 nan 0.000 0.514 254 S N -1.133 114.668 115.700 0.167 0.000 2.811 254 S HA 0.438 4.906 4.470 -0.002 0.000 0.311 254 S C 0.726 175.394 174.600 0.114 0.000 1.152 254 S CA -0.938 57.342 58.200 0.135 0.000 0.864 254 S CB 1.543 64.820 63.200 0.129 0.000 1.226 254 S HN 0.448 nan 8.310 nan 0.000 0.541 255 R N -0.768 119.774 120.500 0.071 0.000 2.313 255 R HA 0.190 4.529 4.340 -0.002 0.000 0.199 255 R C -0.050 176.268 176.300 0.030 0.000 0.958 255 R CA -0.164 55.946 56.100 0.016 0.000 1.047 255 R CB -0.632 29.655 30.300 -0.021 0.000 0.955 255 R HN 0.553 nan 8.270 nan 0.000 0.481 256 Y N 1.900 122.172 120.300 -0.048 0.000 2.497 256 Y HA 0.059 4.608 4.550 -0.002 0.000 0.334 256 Y C -0.320 175.552 175.900 -0.046 0.000 1.199 256 Y CA 0.255 58.257 58.100 -0.164 0.000 1.425 256 Y CB 0.149 38.442 38.460 -0.279 0.000 1.291 256 Y HN 0.180 nan 8.280 nan 0.000 0.562 260 P HA 0.387 nan 4.420 nan 0.000 0.268 260 P C -0.030 177.440 177.300 0.284 0.000 1.204 260 P CA -0.142 63.052 63.100 0.157 0.000 0.768 260 P CB 1.152 32.974 31.700 0.204 0.000 0.842 261 G N 0.707 109.672 108.800 0.275 0.000 2.725 261 G HA2 0.261 4.220 3.960 -0.002 0.000 0.098 261 G HA3 0.261 4.220 3.960 -0.002 0.000 0.098 261 G C -1.607 173.484 174.900 0.318 0.000 1.188 261 G CA -0.353 44.946 45.100 0.332 0.000 1.237 261 G HN 0.412 nan 8.290 nan 0.000 0.596 262 F N 1.766 121.783 119.950 0.112 0.000 2.518 262 F HA 0.840 5.365 4.527 -0.003 0.000 0.338 262 F C 0.897 176.744 175.800 0.079 0.000 1.065 262 F CA -0.824 57.224 58.000 0.080 0.000 1.012 262 F CB 1.408 40.461 39.000 0.088 0.000 1.297 262 F HN 0.743 nan 8.300 nan 0.000 0.489 263 A N 1.689 124.133 122.820 -0.627 0.000 2.448 263 A HA 0.329 4.648 4.320 -0.002 0.000 0.239 263 A C -0.691 176.738 177.584 -0.258 0.000 1.080 263 A CA -0.166 51.539 52.037 -0.553 0.000 0.779 263 A CB -0.768 17.727 19.000 -0.841 0.000 1.026 263 A HN 0.605 nan 8.150 nan 0.000 0.499 264 F N 0.002 119.911 119.950 -0.069 0.000 2.371 264 F HA 0.767 5.293 4.527 -0.001 0.000 0.329 264 F C 0.591 176.408 175.800 0.028 0.000 1.107 264 F CA -0.446 57.578 58.000 0.040 0.000 1.137 264 F CB 0.547 39.587 39.000 0.067 0.000 1.214 264 F HN 0.752 nan 8.300 nan 0.000 0.536 265 G N -0.627 108.384 108.800 0.352 0.000 2.871 265 G HA2 0.674 4.632 3.960 -0.002 0.000 0.282 265 G HA3 0.674 4.632 3.960 -0.002 0.000 0.282 265 G C -0.452 174.474 174.900 0.043 0.000 1.212 265 G CA -0.358 44.852 45.100 0.184 0.000 0.812 265 G HN 1.767 nan 8.290 nan 0.000 0.547 266 G N -1.441 107.126 108.800 -0.388 0.000 2.685 266 G HA2 0.269 4.228 3.960 -0.002 0.000 0.387 266 G HA3 0.269 4.228 3.960 -0.002 0.000 0.387 266 G C 0.866 175.444 174.900 -0.536 0.000 1.324 266 G CA 0.624 44.979 45.100 -1.240 0.000 0.878 266 G HN 1.989 nan 8.290 nan 0.000 0.527 267 S N -1.710 113.689 115.700 -0.501 0.000 2.593 267 S HA 0.270 4.739 4.470 -0.002 0.000 0.217 267 S C 1.490 176.008 174.600 -0.137 0.000 0.966 267 S CA 1.484 59.540 58.200 -0.240 0.000 0.914 267 S CB -0.046 63.037 63.200 -0.195 0.000 0.776 267 S HN 1.144 nan 8.310 nan 0.000 0.523 268 C N -0.477 118.752 119.300 -0.118 0.000 2.638 268 C HA 0.424 4.882 4.460 -0.002 0.000 0.470 268 C C 2.098 177.070 174.990 -0.030 0.000 1.382 268 C CA -0.280 58.707 59.018 -0.052 0.000 2.604 268 C CB -1.139 26.585 27.740 -0.026 0.000 2.937 268 C HN 0.445 nan 8.230 nan 0.000 0.556 269 L N 2.132 123.343 121.223 -0.020 0.000 1.989 269 L HA -0.066 4.273 4.340 -0.002 0.000 0.211 269 L C -0.617 176.271 176.870 0.030 0.000 1.071 269 L CA 2.621 57.422 54.840 -0.065 0.000 0.749 269 L CB -1.865 40.097 42.059 -0.163 0.000 0.890 269 L HN 0.212 nan 8.230 nan 0.000 0.431 270 P HA -0.197 nan 4.420 nan 0.000 0.215 270 P C 1.371 178.726 177.300 0.092 0.000 1.157 270 P CA 1.503 64.735 63.100 0.220 0.000 0.863 270 P CB -0.096 31.698 31.700 0.155 0.000 0.787 271 K N -0.616 119.803 120.400 0.032 0.000 2.148 271 K HA -0.122 4.196 4.320 -0.002 0.000 0.204 271 K C 1.259 177.862 176.600 0.004 0.000 1.050 271 K CA 1.660 57.951 56.287 0.006 0.000 0.942 271 K CB -0.736 31.752 32.500 -0.021 0.000 0.724 271 K HN -0.036 nan 8.250 nan 0.000 0.446 272 D N 1.122 121.521 120.400 -0.002 0.000 2.149 272 D HA -0.084 4.554 4.640 -0.002 0.000 0.201 272 D C 2.109 178.409 176.300 0.001 0.000 0.972 272 D CA 0.897 54.891 54.000 -0.010 0.000 0.835 272 D CB -0.153 40.633 40.800 -0.024 0.000 0.966 272 D HN 0.060 nan 8.370 nan 0.000 0.476 273 V N 1.130 121.053 119.914 0.016 0.000 2.287 273 V HA -0.242 3.876 4.120 -0.002 0.000 0.248 273 V C 2.482 178.610 176.094 0.057 0.000 1.053 273 V CA 1.617 63.941 62.300 0.041 0.000 1.027 273 V CB -0.346 31.531 31.823 0.090 0.000 0.646 273 V HN 0.142 nan 8.190 nan 0.000 0.447 274 R N -0.221 120.319 120.500 0.067 0.000 2.081 274 R HA -0.109 4.229 4.340 -0.002 0.000 0.235 274 R C 2.401 178.749 176.300 0.080 0.000 1.131 274 R CA 1.471 57.618 56.100 0.079 0.000 0.960 274 R CB -0.517 29.819 30.300 0.060 0.000 0.856 274 R HN 0.552 nan 8.270 nan 0.000 0.436 275 A N 0.968 123.810 122.820 0.037 0.000 1.897 275 A HA -0.122 4.196 4.320 -0.002 0.000 0.215 275 A C 2.043 179.654 177.584 0.045 0.000 1.181 275 A CA 0.857 52.911 52.037 0.029 0.000 0.620 275 A CB -0.363 18.631 19.000 -0.010 0.000 0.821 275 A HN 0.228 nan 8.150 nan 0.000 0.443 276 L N 0.509 121.734 121.223 0.004 0.000 2.056 276 L HA -0.100 4.239 4.340 -0.002 0.000 0.207 276 L C 2.669 179.482 176.870 -0.096 0.000 1.078 276 L CA 2.845 57.660 54.840 -0.042 0.000 0.749 276 L CB -0.830 41.193 42.059 -0.059 0.000 0.901 276 L HN 0.545 nan 8.230 nan 0.000 0.433 277 T N -3.712 110.794 114.554 -0.080 0.000 2.904 277 T HA -0.241 4.107 4.350 -0.002 0.000 0.267 277 T C 1.910 176.572 174.700 -0.063 0.000 1.059 277 T CA 1.363 63.347 62.100 -0.193 0.000 1.137 277 T CB -0.994 67.874 68.868 -0.000 0.000 0.879 277 T HN 0.424 nan 8.240 nan 0.000 0.467 278 Y N 2.319 122.590 120.300 -0.048 0.000 2.181 278 Y HA -0.014 4.534 4.550 -0.003 0.000 0.288 278 Y C 2.828 178.710 175.900 -0.030 0.000 1.146 278 Y CA 1.560 59.653 58.100 -0.012 0.000 1.164 278 Y CB -0.232 38.226 38.460 -0.005 0.000 0.982 278 Y HN 0.080 nan 8.280 nan 0.000 0.515 279 R N 0.792 121.374 120.500 0.137 0.000 2.075 279 R HA -0.082 4.256 4.340 -0.002 0.000 0.232 279 R C 2.252 178.523 176.300 -0.049 0.000 1.126 279 R CA 1.571 57.707 56.100 0.060 0.000 0.963 279 R CB -1.063 29.261 30.300 0.040 0.000 0.858 279 R HN 0.362 nan 8.270 nan 0.000 0.435 280 A N -0.439 122.302 122.820 -0.133 0.000 1.908 280 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 280 A C 2.260 179.810 177.584 -0.057 0.000 1.181 280 A CA 2.024 53.959 52.037 -0.170 0.000 0.627 280 A CB -0.804 17.924 19.000 -0.454 0.000 0.818 280 A HN 0.440 nan 8.150 nan 0.000 0.445 281 S N -0.461 115.215 115.700 -0.039 0.000 2.368 281 S HA -0.199 4.269 4.470 -0.002 0.000 0.225 281 S C 2.092 176.633 174.600 -0.099 0.000 1.030 281 S CA 1.507 59.699 58.200 -0.012 0.000 0.999 281 S CB -0.327 62.811 63.200 -0.103 0.000 0.844 281 S HN 0.702 nan 8.310 nan 0.000 0.459 282 Q N 0.279 119.991 119.800 -0.147 0.000 2.170 282 Q HA 0.018 4.357 4.340 -0.002 0.000 0.203 282 Q C 1.477 177.450 176.000 -0.046 0.000 0.976 282 Q CA 0.889 56.633 55.803 -0.099 0.000 0.858 282 Q CB -0.245 28.466 28.738 -0.045 0.000 0.907 282 Q HN 0.477 nan 8.270 nan 0.000 0.433 283 L N 0.666 121.868 121.223 -0.035 0.000 2.612 283 L HA 0.012 4.350 4.340 -0.002 0.000 0.230 283 L C -0.453 176.407 176.870 -0.016 0.000 1.140 283 L CA -0.149 54.678 54.840 -0.022 0.000 0.896 283 L CB 0.131 42.175 42.059 -0.024 0.000 1.065 283 L HN 0.156 nan 8.230 nan 0.000 0.447 284 D N -0.182 120.210 120.400 -0.014 0.000 2.772 284 D HA -0.137 4.501 4.640 -0.002 0.000 0.233 284 D C -0.251 176.056 176.300 0.012 0.000 1.143 284 D CA 0.472 54.469 54.000 -0.005 0.000 0.700 284 D CB -1.428 39.364 40.800 -0.013 0.000 1.076 284 D HN 0.053 nan 8.370 nan 0.000 0.430 285 V N 1.581 121.518 119.914 0.039 0.000 2.333 285 V HA 0.108 4.226 4.120 -0.002 0.000 0.274 285 V C 0.986 177.180 176.094 0.166 0.000 1.028 285 V CA -0.812 61.525 62.300 0.062 0.000 0.851 285 V CB 1.409 33.249 31.823 0.028 0.000 1.000 285 V HN 0.106 nan 8.190 nan 0.000 0.456 286 E N 5.740 125.984 120.200 0.072 0.000 2.414 286 E HA 0.085 4.434 4.350 -0.002 0.000 0.263 286 E C -0.336 176.308 176.600 0.073 0.000 1.000 286 E CA -0.102 56.302 56.400 0.007 0.000 0.914 286 E CB 0.367 30.046 29.700 -0.036 0.000 0.948 286 E HN 0.913 nan 8.360 nan 0.000 0.444 287 H N 0.445 119.496 119.070 -0.031 0.000 2.806 287 H HA 0.309 4.863 4.556 -0.002 0.000 0.218 287 H C -2.852 172.469 175.328 -0.011 0.000 1.392 287 H CA -2.081 53.949 56.048 -0.030 0.000 1.358 287 H CB -0.259 29.479 29.762 -0.040 0.000 1.944 287 H HN 0.260 nan 8.280 nan 0.000 0.530 291 G N 0.435 109.379 108.800 0.240 0.000 2.744 291 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.211 291 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.211 291 G C 1.378 176.337 174.900 0.099 0.000 1.143 291 G CA 1.128 46.337 45.100 0.181 0.000 0.788 291 G HN 0.439 nan 8.290 nan 0.000 0.534 292 S N -0.437 115.321 115.700 0.097 0.000 2.517 292 S HA 0.315 4.784 4.470 -0.002 0.000 0.214 292 S C 1.201 175.862 174.600 0.101 0.000 0.991 292 S CA -0.549 57.699 58.200 0.079 0.000 0.906 292 S CB -0.045 63.197 63.200 0.069 0.000 0.789 292 S HN 0.183 nan 8.310 nan 0.000 0.513 296 S N 0.525 116.232 115.700 0.012 0.000 2.382 296 S HA -0.112 4.357 4.470 -0.002 0.000 0.228 296 S C 1.503 176.075 174.600 -0.046 0.000 1.027 296 S CA 1.930 60.136 58.200 0.010 0.000 0.991 296 S CB -0.383 62.850 63.200 0.055 0.000 0.823 296 S HN 0.453 nan 8.310 nan 0.000 0.469 297 N N 0.670 119.304 118.700 -0.109 0.000 2.142 297 N HA -0.010 4.728 4.740 -0.002 0.000 0.186 297 N C 1.809 177.163 175.510 -0.260 0.000 1.023 297 N CA 1.783 54.657 53.050 -0.295 0.000 0.852 297 N CB -0.353 37.762 38.487 -0.619 0.000 0.998 297 N HN 0.299 nan 8.380 nan 0.000 0.424 298 S N 0.308 115.902 115.700 -0.177 0.000 2.382 298 S HA -0.067 4.402 4.470 -0.002 0.000 0.228 298 S C 1.535 176.082 174.600 -0.088 0.000 1.027 298 S CA 0.860 58.980 58.200 -0.132 0.000 0.991 298 S CB -0.449 62.699 63.200 -0.087 0.000 0.823 298 S HN 0.436 nan 8.310 nan 0.000 0.469 299 N N 1.288 119.951 118.700 -0.061 0.000 2.205 299 N HA -0.109 4.630 4.740 -0.002 0.000 0.186 299 N C 1.779 177.285 175.510 -0.008 0.000 1.015 299 N CA 0.909 53.945 53.050 -0.024 0.000 0.862 299 N CB -0.418 38.064 38.487 -0.009 0.000 0.986 299 N HN 0.363 nan 8.380 nan 0.000 0.429 300 Q N 0.356 120.133 119.800 -0.039 0.000 2.123 300 Q HA 0.065 4.403 4.340 -0.002 0.000 0.199 300 Q C 1.825 177.872 176.000 0.079 0.000 0.966 300 Q CA 0.657 56.463 55.803 0.004 0.000 0.845 300 Q CB -0.025 28.681 28.738 -0.054 0.000 0.907 300 Q HN 0.112 nan 8.270 nan 0.000 0.439 301 V N 0.437 120.328 119.914 -0.039 0.000 2.343 301 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 301 V C 2.253 178.457 176.094 0.183 0.000 1.051 301 V CA 1.994 64.354 62.300 0.100 0.000 1.036 301 V CB -0.641 31.154 31.823 -0.048 0.000 0.654 301 V HN 0.394 nan 8.190 nan 0.000 0.451 302 Q N 0.655 120.505 119.800 0.083 0.000 2.124 302 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 302 Q C 2.230 178.325 176.000 0.159 0.000 0.977 302 Q CA 1.908 57.769 55.803 0.097 0.000 0.850 302 Q CB -0.406 28.349 28.738 0.029 0.000 0.901 302 Q HN 0.577 nan 8.270 nan 0.000 0.429 303 K N -0.852 119.618 120.400 0.117 0.000 2.057 303 K HA -0.139 4.179 4.320 -0.002 0.000 0.207 303 K C 1.864 178.512 176.600 0.081 0.000 1.049 303 K CA 1.182 57.520 56.287 0.085 0.000 0.931 303 K CB -0.263 32.273 32.500 0.060 0.000 0.714 303 K HN 0.288 nan 8.250 nan 0.000 0.440 304 A N 0.767 123.674 122.820 0.146 0.000 1.877 304 A HA -0.180 4.138 4.320 -0.002 0.000 0.216 304 A C 1.977 179.587 177.584 0.042 0.000 1.186 304 A CA 1.361 53.435 52.037 0.061 0.000 0.620 304 A CB -0.817 18.217 19.000 0.058 0.000 0.822 304 A HN 0.495 nan 8.150 nan 0.000 0.443 305 F N 1.458 121.396 119.950 -0.019 0.000 2.095 305 F HA -0.230 4.294 4.527 -0.005 0.000 0.298 305 F C 1.760 177.504 175.800 -0.094 0.000 1.104 305 F CA 2.275 60.233 58.000 -0.069 0.000 1.232 305 F CB -0.212 38.763 39.000 -0.042 0.000 0.987 305 F HN 0.252 nan 8.300 nan 0.000 0.475 306 D N 0.351 120.767 120.400 0.027 0.000 2.144 306 D HA -0.156 4.483 4.640 -0.002 0.000 0.199 306 D C 2.308 178.490 176.300 -0.196 0.000 0.984 306 D CA 1.006 54.951 54.000 -0.091 0.000 0.834 306 D CB -0.435 40.373 40.800 0.014 0.000 0.955 306 D HN 0.233 nan 8.370 nan 0.000 0.465 307 L N 0.629 121.758 121.223 -0.157 0.000 2.027 307 L HA -0.056 4.283 4.340 -0.002 0.000 0.206 307 L C 2.390 179.126 176.870 -0.223 0.000 1.074 307 L CA 1.059 55.794 54.840 -0.176 0.000 0.745 307 L CB -0.830 41.156 42.059 -0.123 0.000 0.898 307 L HN 0.058 nan 8.230 nan 0.000 0.433 308 I N -1.282 119.150 120.570 -0.230 0.000 2.315 308 I HA -0.250 3.919 4.170 -0.002 0.000 0.248 308 I C 1.708 177.656 176.117 -0.282 0.000 1.117 308 I CA 1.207 62.383 61.300 -0.207 0.000 1.404 308 I CB -0.371 37.467 38.000 -0.270 0.000 1.071 308 I HN 0.148 nan 8.210 nan 0.000 0.419 309 T N -0.179 114.085 114.554 -0.483 0.000 3.169 309 T HA 0.017 4.366 4.350 -0.002 0.000 0.250 309 T C 1.430 175.976 174.700 -0.256 0.000 1.111 309 T CA 0.770 62.605 62.100 -0.441 0.000 1.010 309 T CB -0.181 68.212 68.868 -0.792 0.000 0.984 309 T HN 0.416 nan 8.240 nan 0.000 0.537 310 S N 0.034 115.505 115.700 -0.383 0.000 2.582 310 S HA 0.118 4.586 4.470 -0.002 0.000 0.234 310 S C 0.722 175.044 174.600 -0.463 0.000 0.961 310 S CA -0.409 57.550 58.200 -0.401 0.000 0.953 310 S CB -0.193 62.736 63.200 -0.452 0.000 0.800 310 S HN 0.456 nan 8.310 nan 0.000 0.471 311 H N 1.285 120.335 119.070 -0.034 0.000 2.592 311 H HA 0.275 4.829 4.556 -0.002 0.000 0.279 311 H C 0.806 176.131 175.328 -0.005 0.000 1.089 311 H CA 0.266 56.300 56.048 -0.022 0.000 1.150 311 H CB -0.309 29.435 29.762 -0.030 0.000 1.575 311 H HN 0.690 nan 8.280 nan 0.000 0.547 312 D N 0.978 121.423 120.400 0.075 0.000 2.697 312 D HA -0.146 4.493 4.640 -0.002 0.000 0.235 312 D C 0.334 176.663 176.300 0.048 0.000 1.167 312 D CA 1.369 55.396 54.000 0.045 0.000 0.656 312 D CB -2.320 38.497 40.800 0.028 0.000 1.025 312 D HN 0.450 nan 8.370 nan 0.000 0.419 313 T N -2.686 111.911 114.554 0.072 0.000 2.957 313 T HA 0.567 4.916 4.350 -0.002 0.000 0.336 313 T C 0.368 175.116 174.700 0.080 0.000 1.462 313 T CA -0.184 61.945 62.100 0.049 0.000 1.073 313 T CB 1.516 70.417 68.868 0.055 0.000 1.319 313 T HN 0.327 nan 8.240 nan 0.000 0.485 314 R N 1.132 121.627 120.500 -0.008 0.000 2.312 314 R HA 0.235 4.574 4.340 -0.002 0.000 0.205 314 R C 0.198 176.574 176.300 0.128 0.000 0.904 314 R CA 0.147 56.213 56.100 -0.056 0.000 1.052 314 R CB 0.300 30.473 30.300 -0.211 0.000 1.014 314 R HN 0.372 nan 8.270 nan 0.000 0.503 315 K N 1.730 122.182 120.400 0.087 0.000 2.219 315 K HA 0.209 4.527 4.320 -0.002 0.000 0.280 315 K C -0.963 175.680 176.600 0.072 0.000 1.104 315 K CA -0.085 56.243 56.287 0.068 0.000 0.925 315 K CB 1.535 34.051 32.500 0.027 0.000 1.261 315 K HN -0.158 nan 8.250 nan 0.000 0.445 316 V N 1.786 121.753 119.914 0.088 0.000 2.459 316 V HA 0.452 4.570 4.120 -0.002 0.000 0.295 316 V C 0.451 176.555 176.094 0.016 0.000 1.029 316 V CA -0.995 61.330 62.300 0.041 0.000 0.874 316 V CB 1.859 33.703 31.823 0.035 0.000 0.985 316 V HN 0.830 nan 8.190 nan 0.000 0.438 317 G N 3.985 112.773 108.800 -0.021 0.000 2.437 317 G HA2 0.571 4.530 3.960 -0.002 0.000 0.315 317 G HA3 0.571 4.530 3.960 -0.002 0.000 0.315 317 G C -1.207 173.656 174.900 -0.061 0.000 1.210 317 G CA -0.426 44.654 45.100 -0.033 0.000 0.943 317 G HN 0.543 nan 8.290 nan 0.000 0.471 318 L N 3.795 125.000 121.223 -0.030 0.000 2.257 318 L HA 0.532 4.871 4.340 -0.002 0.000 0.290 318 L C -0.357 176.487 176.870 -0.043 0.000 1.044 318 L CA -0.708 54.108 54.840 -0.042 0.000 0.810 318 L CB 0.970 43.033 42.059 0.006 0.000 1.193 318 L HN 0.376 nan 8.230 nan 0.000 0.425 319 L N 6.630 127.749 121.223 -0.174 0.000 2.272 319 L HA 0.736 5.075 4.340 -0.002 0.000 0.284 319 L C 0.484 177.320 176.870 -0.055 0.000 1.045 319 L CA -0.437 54.201 54.840 -0.335 0.000 0.842 319 L CB 0.401 41.765 42.059 -1.158 0.000 1.224 319 L HN 0.888 nan 8.230 nan 0.000 0.430 320 G N 2.329 111.278 108.800 0.248 0.000 2.906 320 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.686 320 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.686 320 G C -0.730 174.281 174.900 0.184 0.000 1.170 320 G CA -0.439 44.844 45.100 0.306 0.000 0.775 320 G HN 0.464 nan 8.290 nan 0.000 0.630 321 L N 1.556 122.878 121.223 0.164 0.000 2.815 321 L HA 0.463 4.801 4.340 -0.002 0.000 0.241 321 L C 1.776 178.748 176.870 0.171 0.000 1.047 321 L CA 1.742 56.670 54.840 0.146 0.000 0.939 321 L CB 0.019 42.142 42.059 0.106 0.000 1.490 321 L HN 1.391 nan 8.230 nan 0.000 0.510 322 S N -0.206 115.589 115.700 0.159 0.000 2.589 322 S HA 0.053 4.522 4.470 -0.002 0.000 0.265 322 S C 1.232 175.970 174.600 0.229 0.000 1.342 322 S CA 0.165 58.480 58.200 0.193 0.000 1.005 322 S CB -0.033 63.249 63.200 0.137 0.000 0.909 322 S HN 0.345 nan 8.310 nan 0.000 0.555 323 F N 0.161 120.181 119.950 0.117 0.000 2.451 323 F HA 0.232 4.758 4.527 -0.003 0.000 0.299 323 F C 0.595 176.485 175.800 0.151 0.000 1.101 323 F CA 0.497 58.578 58.000 0.136 0.000 1.436 323 F CB -0.442 38.627 39.000 0.115 0.000 1.074 323 F HN 0.813 nan 8.300 nan 0.000 0.553 324 K N 0.209 120.310 120.400 -0.499 0.000 2.579 324 K HA 0.707 5.026 4.320 -0.002 0.000 0.284 324 K C -1.174 175.307 176.600 -0.198 0.000 0.990 324 K CA -0.627 55.431 56.287 -0.382 0.000 0.880 324 K CB 1.258 33.397 32.500 -0.602 0.000 1.488 324 K HN -0.003 nan 8.250 nan 0.000 0.425 325 A N 0.267 123.035 122.820 -0.087 0.000 2.483 325 A HA 0.481 4.800 4.320 -0.002 0.000 0.238 325 A C 1.232 178.767 177.584 -0.081 0.000 1.070 325 A CA 0.991 53.001 52.037 -0.044 0.000 0.770 325 A CB -0.873 18.118 19.000 -0.015 0.000 1.008 325 A HN 1.678 nan 8.150 nan 0.000 0.497 326 G N -0.106 108.655 108.800 -0.064 0.000 2.176 326 G HA2 -0.083 3.875 3.960 -0.002 0.000 0.253 326 G HA3 -0.083 3.875 3.960 -0.002 0.000 0.253 326 G C 0.417 175.281 174.900 -0.059 0.000 0.979 326 G CA 1.003 46.063 45.100 -0.067 0.000 0.641 326 G HN 1.923 nan 8.290 nan 0.000 0.530 327 T N -0.571 113.952 114.554 -0.051 0.000 2.883 327 T HA 0.522 4.871 4.350 -0.002 0.000 0.301 327 T C 0.467 175.187 174.700 0.033 0.000 1.158 327 T CA 0.484 62.581 62.100 -0.005 0.000 1.007 327 T CB 1.542 70.419 68.868 0.015 0.000 1.186 327 T HN 0.217 nan 8.240 nan 0.000 0.499 328 D N 1.236 121.676 120.400 0.068 0.000 2.349 328 D HA 0.056 4.695 4.640 -0.002 0.000 0.214 328 D C 0.222 176.600 176.300 0.131 0.000 1.063 328 D CA -0.223 53.831 54.000 0.091 0.000 0.847 328 D CB 0.003 40.859 40.800 0.093 0.000 0.933 328 D HN 0.422 nan 8.370 nan 0.000 0.513 329 D N 0.917 121.426 120.400 0.181 0.000 2.434 329 D HA 0.006 4.645 4.640 -0.002 0.000 0.252 329 D C 0.953 177.396 176.300 0.238 0.000 1.185 329 D CA 0.022 54.144 54.000 0.203 0.000 0.886 329 D CB 0.915 41.900 40.800 0.307 0.000 1.148 329 D HN 0.115 nan 8.370 nan 0.000 0.483 330 L N 3.281 124.562 121.223 0.097 0.000 2.616 330 L HA 0.201 4.540 4.340 -0.002 0.000 0.229 330 L C 1.082 177.966 176.870 0.024 0.000 1.110 330 L CA -0.237 54.671 54.840 0.114 0.000 0.884 330 L CB 0.085 42.244 42.059 0.166 0.000 1.115 330 L HN 0.125 nan 8.230 nan 0.000 0.481 331 R N 1.828 122.266 120.500 -0.103 0.000 2.480 331 R HA -0.031 4.308 4.340 -0.002 0.000 0.303 331 R C 0.088 176.317 176.300 -0.120 0.000 0.985 331 R CA 0.162 56.170 56.100 -0.154 0.000 1.051 331 R CB -0.141 30.036 30.300 -0.205 0.000 0.935 331 R HN 0.177 nan 8.270 nan 0.000 0.410 332 E N 0.307 120.479 120.200 -0.047 0.000 2.294 332 E HA -0.249 4.100 4.350 -0.002 0.000 0.228 332 E C -0.545 176.066 176.600 0.019 0.000 1.253 332 E CA 0.662 57.051 56.400 -0.019 0.000 0.716 332 E CB -0.756 28.916 29.700 -0.047 0.000 1.184 332 E HN 0.540 nan 8.360 nan 0.000 0.374 333 S N 0.587 116.340 115.700 0.089 0.000 2.510 333 S HA 0.204 4.672 4.470 -0.002 0.000 0.279 333 S C -1.113 173.575 174.600 0.146 0.000 1.284 333 S CA -1.391 56.919 58.200 0.183 0.000 1.059 333 S CB 0.971 64.311 63.200 0.234 0.000 0.901 333 S HN -0.031 nan 8.310 nan 0.000 0.491 334 P HA 0.002 nan 4.420 nan 0.000 0.223 334 P C 1.188 178.663 177.300 0.292 0.000 1.151 334 P CA 0.756 63.904 63.100 0.079 0.000 0.787 334 P CB 0.019 31.585 31.700 -0.223 0.000 0.788 335 L N -1.341 120.086 121.223 0.340 0.000 2.156 335 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 335 L C 2.394 179.382 176.870 0.196 0.000 1.095 335 L CA 0.868 55.883 54.840 0.292 0.000 0.770 335 L CB -0.847 41.360 42.059 0.247 0.000 0.914 335 L HN -0.158 nan 8.230 nan 0.000 0.439 336 V N 0.299 120.318 119.914 0.175 0.000 2.358 336 V HA -0.243 3.875 4.120 -0.002 0.000 0.246 336 V C 3.049 179.221 176.094 0.129 0.000 1.047 336 V CA 2.158 64.543 62.300 0.141 0.000 1.035 336 V CB -0.956 30.955 31.823 0.146 0.000 0.658 336 V HN 0.594 nan 8.190 nan 0.000 0.452 337 E N 0.126 120.398 120.200 0.119 0.000 2.085 337 E HA -0.293 4.056 4.350 -0.002 0.000 0.194 337 E C 2.087 178.742 176.600 0.093 0.000 0.994 337 E CA 1.886 58.337 56.400 0.084 0.000 0.801 337 E CB -0.760 28.966 29.700 0.044 0.000 0.743 337 E HN 0.456 nan 8.360 nan 0.000 0.453 338 L N 0.427 121.740 121.223 0.150 0.000 2.046 338 L HA 0.127 4.465 4.340 -0.002 0.000 0.208 338 L C 2.789 179.742 176.870 0.139 0.000 1.077 338 L CA 2.333 57.274 54.840 0.170 0.000 0.747 338 L CB -0.804 41.396 42.059 0.235 0.000 0.896 338 L HN 0.356 nan 8.230 nan 0.000 0.432 339 A N -0.931 121.965 122.820 0.126 0.000 1.877 339 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 339 A C 1.400 179.059 177.584 0.125 0.000 1.186 339 A CA 1.041 53.146 52.037 0.114 0.000 0.620 339 A CB -0.665 18.395 19.000 0.100 0.000 0.822 339 A HN 0.595 nan 8.150 nan 0.000 0.443 343 I N 1.146 121.831 120.570 0.192 0.000 2.226 343 I HA -0.160 4.009 4.170 -0.002 0.000 0.245 343 I C 2.431 178.635 176.117 0.145 0.000 1.100 343 I CA 2.025 63.426 61.300 0.168 0.000 1.374 343 I CB -0.490 37.599 38.000 0.148 0.000 1.057 343 I HN 0.394 nan 8.210 nan 0.000 0.413 344 G N 0.483 109.354 108.800 0.118 0.000 2.448 344 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.219 344 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.219 344 G C 1.594 176.564 174.900 0.118 0.000 1.127 344 G CA 0.533 45.681 45.100 0.080 0.000 0.766 344 G HN 0.281 nan 8.290 nan 0.000 0.552 345 K N -0.284 120.246 120.400 0.217 0.000 2.437 345 K HA 0.361 4.680 4.320 -0.002 0.000 0.205 345 K C 1.224 177.974 176.600 0.251 0.000 1.026 345 K CA 0.421 56.874 56.287 0.277 0.000 1.153 345 K CB 0.327 33.100 32.500 0.455 0.000 0.863 345 K HN 0.245 nan 8.250 nan 0.000 0.502 346 G N 0.596 109.509 108.800 0.187 0.000 2.160 346 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.244 346 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.244 346 G C -0.445 174.455 174.900 -0.000 0.000 1.022 346 G CA -0.184 44.955 45.100 0.064 0.000 0.741 346 G HN 0.217 nan 8.290 nan 0.000 0.508 347 Y N -0.118 120.217 120.300 0.057 0.000 2.300 347 Y HA 0.497 5.048 4.550 0.000 0.000 0.328 347 Y C 0.988 176.909 175.900 0.036 0.000 1.270 347 Y CA 0.362 58.486 58.100 0.040 0.000 1.352 347 Y CB 0.751 39.237 38.460 0.042 0.000 1.286 347 Y HN 0.390 nan 8.280 nan 0.000 0.536 348 E N 3.123 123.406 120.200 0.139 0.000 1.986 348 E HA 0.447 4.796 4.350 -0.002 0.000 0.264 348 E C -1.398 175.264 176.600 0.104 0.000 1.023 348 E CA -0.657 55.796 56.400 0.088 0.000 0.834 348 E CB 0.280 30.006 29.700 0.043 0.000 1.111 348 E HN 0.500 nan 8.360 nan 0.000 0.417 349 L N 2.117 123.404 121.223 0.106 0.000 2.289 349 L HA 0.584 4.923 4.340 -0.002 0.000 0.285 349 L C 0.005 176.914 176.870 0.065 0.000 1.049 349 L CA -0.432 54.462 54.840 0.089 0.000 0.804 349 L CB 1.469 43.588 42.059 0.100 0.000 1.195 349 L HN 0.533 nan 8.230 nan 0.000 0.428 350 R N 5.274 125.807 120.500 0.054 0.000 2.637 350 R HA 0.735 5.074 4.340 -0.002 0.000 0.291 350 R C -1.236 175.101 176.300 0.061 0.000 0.963 350 R CA -0.642 55.490 56.100 0.054 0.000 0.901 350 R CB 1.877 32.205 30.300 0.046 0.000 1.160 350 R HN 0.601 nan 8.270 nan 0.000 0.457 351 I N 2.488 123.105 120.570 0.079 0.000 2.582 351 I HA 0.369 4.538 4.170 -0.002 0.000 0.292 351 I C -1.141 175.072 176.117 0.160 0.000 1.066 351 I CA -0.827 60.531 61.300 0.097 0.000 1.053 351 I CB 1.934 39.975 38.000 0.067 0.000 1.241 351 I HN 0.461 nan 8.210 nan 0.000 0.421 352 F N 5.776 125.746 119.950 0.034 0.000 2.482 352 F HA 0.583 5.109 4.527 -0.003 0.000 0.331 352 F C -0.931 174.952 175.800 0.138 0.000 1.115 352 F CA -0.151 57.897 58.000 0.079 0.000 0.955 352 F CB 1.200 40.250 39.000 0.083 0.000 1.136 352 F HN 0.380 nan 8.300 nan 0.000 0.452 353 D N 5.825 125.877 120.400 -0.580 0.000 2.333 353 D HA 0.125 4.763 4.640 -0.002 0.000 0.225 353 D C 0.381 176.382 176.300 -0.499 0.000 1.345 353 D CA -0.340 53.440 54.000 -0.367 0.000 0.971 353 D CB 1.094 41.859 40.800 -0.059 0.000 1.451 353 D HN 0.827 nan 8.370 nan 0.000 0.561 354 R N 2.249 122.393 120.500 -0.594 0.000 2.152 354 R HA -0.018 4.321 4.340 -0.002 0.000 0.232 354 R C 1.024 177.268 176.300 -0.093 0.000 1.117 354 R CA 0.790 56.696 56.100 -0.323 0.000 0.981 354 R CB -0.081 30.130 30.300 -0.148 0.000 0.870 354 R HN 0.143 nan 8.270 nan 0.000 0.451 355 N N 0.842 119.501 118.700 -0.067 0.000 2.207 355 N HA -0.056 4.682 4.740 -0.002 0.000 0.182 355 N C 1.865 177.412 175.510 0.061 0.000 1.020 355 N CA 1.308 54.359 53.050 0.001 0.000 0.858 355 N CB -0.075 38.403 38.487 -0.014 0.000 0.991 355 N HN 0.080 nan 8.380 nan 0.000 0.427 356 V N 2.121 122.051 119.914 0.026 0.000 2.453 356 V HA -0.160 3.959 4.120 -0.002 0.000 0.247 356 V C 2.815 178.931 176.094 0.037 0.000 1.048 356 V CA 2.338 64.667 62.300 0.049 0.000 1.049 356 V CB -1.093 30.755 31.823 0.041 0.000 0.672 356 V HN 0.437 nan 8.190 nan 0.000 0.457 357 E N -0.465 119.729 120.200 -0.009 0.000 2.085 357 E HA -0.345 4.004 4.350 -0.002 0.000 0.194 357 E C 1.996 178.613 176.600 0.029 0.000 0.994 357 E CA 1.805 58.196 56.400 -0.015 0.000 0.801 357 E CB -0.989 28.669 29.700 -0.070 0.000 0.743 357 E HN 0.805 nan 8.360 nan 0.000 0.453 358 Y N 0.803 121.077 120.300 -0.042 0.000 2.145 358 Y HA 0.065 4.613 4.550 -0.002 0.000 0.286 358 Y C 2.791 178.687 175.900 -0.007 0.000 1.145 358 Y CA 1.842 59.929 58.100 -0.021 0.000 1.148 358 Y CB -0.519 37.928 38.460 -0.020 0.000 0.981 358 Y HN 0.279 nan 8.280 nan 0.000 0.507 359 A N 0.454 123.409 122.820 0.224 0.000 2.019 359 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 359 A C 2.312 179.916 177.584 0.034 0.000 1.164 359 A CA 1.534 53.659 52.037 0.148 0.000 0.644 359 A CB -0.822 18.268 19.000 0.149 0.000 0.805 359 A HN 0.556 nan 8.150 nan 0.000 0.449 360 R N -0.087 120.420 120.500 0.011 0.000 2.159 360 R HA -0.113 4.226 4.340 -0.002 0.000 0.237 360 R C 1.304 177.578 176.300 -0.043 0.000 1.131 360 R CA 1.919 58.015 56.100 -0.007 0.000 0.982 360 R CB -0.140 30.154 30.300 -0.011 0.000 0.868 360 R HN 0.575 nan 8.270 nan 0.000 0.453 361 V N -5.952 113.900 119.914 -0.104 0.000 3.432 361 V HA 0.377 4.496 4.120 -0.002 0.000 0.298 361 V C 0.713 176.701 176.094 -0.177 0.000 1.464 361 V CA 0.641 62.865 62.300 -0.126 0.000 1.046 361 V CB 0.139 31.884 31.823 -0.130 0.000 0.887 361 V HN 0.344 nan 8.190 nan 0.000 0.441 362 H N -1.375 117.566 119.070 -0.215 0.000 3.367 362 H HA 0.787 5.342 4.556 -0.002 0.000 0.257 362 H C 0.783 176.100 175.328 -0.018 0.000 1.201 362 H CA 0.365 56.295 56.048 -0.197 0.000 1.102 362 H CB 0.476 29.924 29.762 -0.523 0.000 1.656 362 H HN 0.769 nan 8.280 nan 0.000 0.662 363 G N -1.439 107.373 108.800 0.020 0.000 3.075 363 G HA2 0.530 4.489 3.960 -0.002 0.000 0.253 363 G HA3 0.530 4.489 3.960 -0.002 0.000 0.253 363 G C 0.861 175.788 174.900 0.045 0.000 1.353 363 G CA 0.164 45.304 45.100 0.067 0.000 1.051 363 G HN 0.858 nan 8.290 nan 0.000 0.553 364 A N -0.924 121.925 122.820 0.049 0.000 2.379 364 A HA 0.299 4.618 4.320 -0.002 0.000 0.236 364 A C 1.096 178.707 177.584 0.044 0.000 1.272 364 A CA -0.031 52.029 52.037 0.039 0.000 0.886 364 A CB -0.357 18.663 19.000 0.032 0.000 0.962 364 A HN 0.527 nan 8.150 nan 0.000 0.504 365 N N -0.221 118.514 118.700 0.058 0.000 2.282 365 N HA 0.087 4.825 4.740 -0.002 0.000 0.240 365 N C 0.749 176.323 175.510 0.107 0.000 1.182 365 N CA -0.100 52.998 53.050 0.081 0.000 0.874 365 N CB 0.147 38.677 38.487 0.073 0.000 1.126 365 N HN 0.372 nan 8.380 nan 0.000 0.516 366 K N 0.886 121.328 120.400 0.069 0.000 2.063 366 K HA -0.197 4.121 4.320 -0.002 0.000 0.208 366 K C 2.105 178.740 176.600 0.059 0.000 1.048 366 K CA 2.006 58.324 56.287 0.051 0.000 0.928 366 K CB -0.033 32.481 32.500 0.024 0.000 0.713 366 K HN 0.296 nan 8.250 nan 0.000 0.442 367 E N 0.903 121.144 120.200 0.069 0.000 2.072 367 E HA -0.216 4.133 4.350 -0.002 0.000 0.191 367 E C 1.675 178.321 176.600 0.076 0.000 0.985 367 E CA 1.406 57.842 56.400 0.059 0.000 0.801 367 E CB -1.024 28.711 29.700 0.059 0.000 0.750 367 E HN 0.497 nan 8.360 nan 0.000 0.452 368 Y N 0.592 120.898 120.300 0.010 0.000 2.145 368 Y HA -0.120 4.429 4.550 -0.002 0.000 0.286 368 Y C 2.258 178.160 175.900 0.004 0.000 1.145 368 Y CA 2.124 60.231 58.100 0.012 0.000 1.148 368 Y CB -0.187 38.282 38.460 0.015 0.000 0.981 368 Y HN 0.213 nan 8.280 nan 0.000 0.507 369 I N 0.110 120.732 120.570 0.087 0.000 2.179 369 I HA -0.263 3.905 4.170 -0.002 0.000 0.242 369 I C 2.183 178.247 176.117 -0.088 0.000 1.088 369 I CA 1.682 62.977 61.300 -0.008 0.000 1.357 369 I CB -0.364 37.678 38.000 0.069 0.000 1.051 369 I HN 0.258 nan 8.210 nan 0.000 0.409 370 E N 0.125 120.298 120.200 -0.045 0.000 2.230 370 E HA -0.021 4.328 4.350 -0.002 0.000 0.192 370 E C 2.176 178.743 176.600 -0.055 0.000 0.987 370 E CA 0.934 57.307 56.400 -0.044 0.000 0.841 370 E CB 0.159 29.848 29.700 -0.018 0.000 0.783 370 E HN 0.403 nan 8.360 nan 0.000 0.481 371 S N 0.055 115.717 115.700 -0.063 0.000 2.545 371 S HA 0.043 4.512 4.470 -0.002 0.000 0.232 371 S C 2.124 176.675 174.600 -0.081 0.000 1.070 371 S CA 0.804 58.974 58.200 -0.050 0.000 0.923 371 S CB 0.376 63.565 63.200 -0.018 0.000 0.806 371 S HN 0.297 nan 8.310 nan 0.000 0.506 372 K N 1.640 121.929 120.400 -0.186 0.000 2.166 372 K HA 0.352 4.670 4.320 -0.002 0.000 0.201 372 K C 1.223 177.669 176.600 -0.257 0.000 1.052 372 K CA 1.043 57.182 56.287 -0.247 0.000 0.969 372 K CB -0.768 31.482 32.500 -0.417 0.000 0.761 372 K HN 0.649 nan 8.250 nan 0.000 0.459 373 I N -3.302 117.016 120.570 -0.420 0.000 3.061 373 I HA 0.340 4.508 4.170 -0.002 0.000 0.341 373 I C -2.361 173.465 176.117 -0.485 0.000 1.457 373 I CA -1.652 59.341 61.300 -0.511 0.000 0.921 373 I CB 1.825 39.506 38.000 -0.532 0.000 1.845 373 I HN -0.149 nan 8.210 nan 0.000 0.535 374 P HA -0.160 nan 4.420 nan 0.000 0.219 374 P C 1.519 178.756 177.300 -0.106 0.000 1.150 374 P CA 1.553 64.579 63.100 -0.123 0.000 0.814 374 P CB -0.274 31.410 31.700 -0.027 0.000 0.787 375 H N -1.321 117.731 119.070 -0.029 0.000 2.457 375 H HA -0.011 4.544 4.556 -0.002 0.000 0.297 375 H C 1.367 176.698 175.328 0.005 0.000 1.092 375 H CA 1.125 57.168 56.048 -0.008 0.000 1.309 375 H CB -1.187 28.571 29.762 -0.006 0.000 1.382 375 H HN 0.026 nan 8.280 nan 0.000 0.535 376 V N 1.293 120.943 119.914 -0.440 0.000 2.672 376 V HA -0.135 3.984 4.120 -0.002 0.000 0.242 376 V C 2.866 178.887 176.094 -0.121 0.000 1.059 376 V CA 1.252 63.421 62.300 -0.219 0.000 1.081 376 V CB 0.051 31.713 31.823 -0.268 0.000 0.752 376 V HN 0.586 nan 8.190 nan 0.000 0.472 377 S N 1.345 116.953 115.700 -0.154 0.000 2.423 377 S HA -0.159 4.309 4.470 -0.002 0.000 0.231 377 S C 2.019 176.594 174.600 -0.041 0.000 1.014 377 S CA 1.429 59.581 58.200 -0.079 0.000 0.965 377 S CB -0.615 62.534 63.200 -0.086 0.000 0.785 377 S HN 0.677 nan 8.310 nan 0.000 0.495 378 S N 1.586 117.263 115.700 -0.038 0.000 2.555 378 S HA 0.187 4.656 4.470 -0.002 0.000 0.230 378 S C 1.515 176.119 174.600 0.006 0.000 0.978 378 S CA 0.311 58.505 58.200 -0.010 0.000 0.934 378 S CB -0.758 62.441 63.200 -0.001 0.000 0.766 378 S HN 0.578 nan 8.310 nan 0.000 0.533 379 L N 0.576 121.804 121.223 0.008 0.000 2.591 379 L HA 0.350 4.688 4.340 -0.002 0.000 0.228 379 L C 0.439 177.329 176.870 0.033 0.000 1.133 379 L CA -0.135 54.721 54.840 0.027 0.000 0.880 379 L CB -0.372 41.709 42.059 0.036 0.000 1.033 379 L HN 0.261 nan 8.230 nan 0.000 0.450 380 L N 0.856 122.091 121.223 0.021 0.000 2.490 380 L HA 0.083 4.422 4.340 -0.002 0.000 0.274 380 L C -0.307 176.589 176.870 0.044 0.000 1.201 380 L CA 0.137 54.992 54.840 0.024 0.000 0.869 380 L CB 0.797 42.853 42.059 -0.006 0.000 1.123 380 L HN -0.171 nan 8.230 nan 0.000 0.484 381 V N 2.516 122.480 119.914 0.084 0.000 2.588 381 V HA 0.169 4.288 4.120 -0.002 0.000 0.304 381 V C 0.597 176.801 176.094 0.183 0.000 1.042 381 V CA -0.315 62.057 62.300 0.119 0.000 0.877 381 V CB 1.933 33.835 31.823 0.131 0.000 0.996 381 V HN 0.890 nan 8.190 nan 0.000 0.425 382 S N 2.037 117.825 115.700 0.146 0.000 2.387 382 S HA -0.076 4.393 4.470 -0.002 0.000 0.226 382 S C 0.601 175.390 174.600 0.315 0.000 1.026 382 S CA 0.933 59.234 58.200 0.169 0.000 0.972 382 S CB -0.063 63.200 63.200 0.105 0.000 0.814 382 S HN 0.924 nan 8.310 nan 0.000 0.477 383 D N 0.508 121.052 120.400 0.239 0.000 2.280 383 D HA 0.296 4.935 4.640 -0.002 0.000 0.236 383 D C 0.721 177.072 176.300 0.086 0.000 1.082 383 D CA -0.467 53.635 54.000 0.169 0.000 0.834 383 D CB 0.985 41.833 40.800 0.081 0.000 1.100 383 D HN -0.134 nan 8.370 nan 0.000 0.486 384 L N 4.032 125.170 121.223 -0.143 0.000 2.042 384 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 384 L C 1.257 178.001 176.870 -0.211 0.000 1.076 384 L CA 1.910 56.465 54.840 -0.476 0.000 0.749 384 L CB -0.514 41.117 42.059 -0.714 0.000 0.893 384 L HN 0.501 nan 8.230 nan 0.000 0.432 385 D N 0.108 120.434 120.400 -0.124 0.000 2.133 385 D HA -0.229 4.410 4.640 -0.002 0.000 0.195 385 D C 2.208 178.478 176.300 -0.051 0.000 0.997 385 D CA 1.746 55.700 54.000 -0.076 0.000 0.840 385 D CB -0.131 40.643 40.800 -0.044 0.000 0.947 385 D HN 0.680 nan 8.370 nan 0.000 0.452 386 E N 0.702 120.887 120.200 -0.024 0.000 2.107 386 E HA -0.066 4.282 4.350 -0.002 0.000 0.191 386 E C 2.382 178.977 176.600 -0.007 0.000 0.982 386 E CA 0.850 57.248 56.400 -0.004 0.000 0.809 386 E CB -0.922 28.792 29.700 0.023 0.000 0.756 386 E HN 0.164 nan 8.360 nan 0.000 0.459 387 V N 0.728 120.637 119.914 -0.008 0.000 2.343 387 V HA -0.229 3.889 4.120 -0.002 0.000 0.247 387 V C 2.647 178.712 176.094 -0.048 0.000 1.051 387 V CA 1.751 64.046 62.300 -0.009 0.000 1.036 387 V CB -0.134 31.696 31.823 0.012 0.000 0.654 387 V HN 0.494 nan 8.190 nan 0.000 0.451 388 V N 0.140 120.005 119.914 -0.081 0.000 2.358 388 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 388 V C 2.651 178.707 176.094 -0.063 0.000 1.047 388 V CA 1.935 64.181 62.300 -0.091 0.000 1.035 388 V CB -0.948 30.808 31.823 -0.111 0.000 0.658 388 V HN 0.555 nan 8.190 nan 0.000 0.452 389 A N 0.323 123.114 122.820 -0.048 0.000 1.930 389 A HA -0.154 4.164 4.320 -0.002 0.000 0.217 389 A C 2.405 179.973 177.584 -0.027 0.000 1.175 389 A CA 1.957 53.973 52.037 -0.035 0.000 0.627 389 A CB -0.529 18.455 19.000 -0.027 0.000 0.815 389 A HN 0.657 nan 8.150 nan 0.000 0.443 390 S N -0.994 114.694 115.700 -0.020 0.000 2.575 390 S HA 0.226 4.695 4.470 -0.002 0.000 0.215 390 S C 0.513 175.106 174.600 -0.011 0.000 0.966 390 S CA 0.315 58.508 58.200 -0.011 0.000 0.911 390 S CB -0.195 63.005 63.200 -0.001 0.000 0.780 390 S HN 0.257 nan 8.310 nan 0.000 0.514 391 S N 1.516 117.203 115.700 -0.022 0.000 2.593 391 S HA 0.453 4.922 4.470 -0.002 0.000 0.297 391 S C -0.135 174.445 174.600 -0.033 0.000 1.112 391 S CA -0.747 57.440 58.200 -0.021 0.000 1.043 391 S CB 1.634 64.816 63.200 -0.030 0.000 1.054 391 S HN 0.260 nan 8.310 nan 0.000 0.516 392 D N 0.608 120.993 120.400 -0.025 0.000 2.338 392 D HA 0.099 4.738 4.640 -0.002 0.000 0.224 392 D C 0.139 176.396 176.300 -0.071 0.000 0.967 392 D CA 0.881 54.856 54.000 -0.041 0.000 0.896 392 D CB 0.273 41.060 40.800 -0.021 0.000 1.028 392 D HN 0.244 nan 8.370 nan 0.000 0.493 393 V N 2.813 122.695 119.914 -0.054 0.000 2.384 393 V HA 0.235 4.353 4.120 -0.002 0.000 0.287 393 V C -0.484 175.561 176.094 -0.081 0.000 1.020 393 V CA -0.701 61.551 62.300 -0.080 0.000 0.850 393 V CB 2.147 33.955 31.823 -0.026 0.000 0.987 393 V HN -0.005 nan 8.190 nan 0.000 0.436 394 L N 6.014 127.172 121.223 -0.109 0.000 2.296 394 L HA 0.553 4.891 4.340 -0.002 0.000 0.286 394 L C -0.124 176.662 176.870 -0.141 0.000 1.023 394 L CA -0.389 54.372 54.840 -0.131 0.000 0.812 394 L CB 1.653 43.618 42.059 -0.156 0.000 1.223 394 L HN 0.367 nan 8.230 nan 0.000 0.421 395 V N 5.306 125.130 119.914 -0.151 0.000 2.328 395 V HA 0.336 4.455 4.120 -0.002 0.000 0.278 395 V C 0.362 176.343 176.094 -0.189 0.000 1.021 395 V CA -0.567 61.643 62.300 -0.150 0.000 0.838 395 V CB 1.537 33.279 31.823 -0.134 0.000 0.999 395 V HN 0.471 nan 8.190 nan 0.000 0.447 396 L N 4.867 126.004 121.223 -0.144 0.000 2.385 396 L HA 0.382 4.720 4.340 -0.002 0.000 0.285 396 L C 1.513 178.406 176.870 0.039 0.000 1.125 396 L CA 0.228 55.012 54.840 -0.093 0.000 0.890 396 L CB 0.483 42.576 42.059 0.057 0.000 1.251 396 L HN 0.774 nan 8.230 nan 0.000 0.445 397 G N 2.567 111.382 108.800 0.025 0.000 2.545 397 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.212 397 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.212 397 G C 0.451 175.467 174.900 0.193 0.000 1.144 397 G CA 0.154 45.281 45.100 0.044 0.000 0.813 397 G HN 0.647 nan 8.290 nan 0.000 0.531 398 N N -1.816 117.082 118.700 0.331 0.000 2.831 398 N HA 0.448 5.187 4.740 -0.002 0.000 0.276 398 N C 0.413 176.184 175.510 0.434 0.000 1.416 398 N CA -0.262 52.975 53.050 0.312 0.000 0.799 398 N CB 0.744 39.363 38.487 0.219 0.000 1.554 398 N HN -0.071 nan 8.380 nan 0.000 0.541 399 G N -0.897 108.042 108.800 0.232 0.000 3.414 399 G HA2 0.009 3.968 3.960 -0.002 0.000 0.258 399 G HA3 0.009 3.968 3.960 -0.002 0.000 0.258 399 G C -0.354 174.665 174.900 0.198 0.000 1.348 399 G CA -0.218 44.988 45.100 0.177 0.000 1.319 399 G HN 0.650 nan 8.290 nan 0.000 0.555 400 D N 0.398 120.880 120.400 0.137 0.000 2.425 400 D HA 0.265 4.904 4.640 -0.002 0.000 0.247 400 D C 1.560 177.734 176.300 -0.210 0.000 1.147 400 D CA 0.479 54.310 54.000 -0.282 0.000 0.879 400 D CB 1.048 41.294 40.800 -0.923 0.000 1.179 400 D HN 0.335 nan 8.370 nan 0.000 0.456 401 E N 3.923 124.058 120.200 -0.107 0.000 2.204 401 E HA -0.145 4.204 4.350 -0.002 0.000 0.195 401 E C 2.174 178.708 176.600 -0.109 0.000 0.990 401 E CA 0.835 57.225 56.400 -0.016 0.000 0.821 401 E CB -0.656 29.031 29.700 -0.022 0.000 0.750 401 E HN 0.691 nan 8.360 nan 0.000 0.477 402 L N -0.794 120.258 121.223 -0.284 0.000 2.349 402 L HA -0.071 4.268 4.340 -0.002 0.000 0.220 402 L C 1.847 178.647 176.870 -0.116 0.000 1.130 402 L CA 0.799 55.504 54.840 -0.225 0.000 0.791 402 L CB -0.215 41.697 42.059 -0.246 0.000 0.918 402 L HN 0.325 nan 8.230 nan 0.000 0.444 403 F N -2.022 117.821 119.950 -0.179 0.000 2.743 403 F HA 0.021 4.548 4.527 -0.001 0.000 0.297 403 F C 2.135 177.645 175.800 -0.484 0.000 1.131 403 F CA -0.209 57.538 58.000 -0.422 0.000 1.426 403 F CB -1.231 37.352 39.000 -0.695 0.000 1.116 403 F HN -0.211 nan 8.300 nan 0.000 0.583 404 V N 0.974 120.826 119.914 -0.104 0.000 2.255 404 V HA -0.333 3.786 4.120 -0.002 0.000 0.247 404 V C 2.511 178.587 176.094 -0.029 0.000 1.051 404 V CA 2.531 64.829 62.300 -0.003 0.000 1.018 404 V CB -1.470 30.413 31.823 0.100 0.000 0.641 404 V HN 0.444 nan 8.190 nan 0.000 0.445 405 D N -0.150 120.232 120.400 -0.030 0.000 2.133 405 D HA -0.250 4.389 4.640 -0.002 0.000 0.195 405 D C 2.073 178.344 176.300 -0.048 0.000 0.997 405 D CA 1.790 55.771 54.000 -0.031 0.000 0.840 405 D CB -0.480 40.302 40.800 -0.031 0.000 0.947 405 D HN 0.368 nan 8.370 nan 0.000 0.452 406 L N 0.064 121.242 121.223 -0.075 0.000 2.079 406 L HA -0.065 4.274 4.340 -0.002 0.000 0.210 406 L C 2.545 179.364 176.870 -0.085 0.000 1.081 406 L CA 1.618 56.401 54.840 -0.095 0.000 0.752 406 L CB -0.251 41.723 42.059 -0.142 0.000 0.896 406 L HN 0.228 nan 8.230 nan 0.000 0.433 407 V N 0.245 120.106 119.914 -0.088 0.000 2.591 407 V HA -0.147 3.972 4.120 -0.002 0.000 0.249 407 V C 2.726 178.815 176.094 -0.008 0.000 1.053 407 V CA 1.662 63.937 62.300 -0.042 0.000 1.068 407 V CB -1.492 30.322 31.823 -0.014 0.000 0.689 407 V HN 0.751 nan 8.190 nan 0.000 0.462 408 N N 0.058 118.753 118.700 -0.009 0.000 2.333 408 N HA 0.064 4.803 4.740 -0.002 0.000 0.178 408 N C 1.196 176.704 175.510 -0.003 0.000 1.018 408 N CA 1.201 54.252 53.050 0.002 0.000 0.882 408 N CB -0.112 38.377 38.487 0.004 0.000 0.984 408 N HN 0.607 nan 8.380 nan 0.000 0.434 409 K N 1.159 121.550 120.400 -0.015 0.000 2.753 409 K HA 0.535 4.854 4.320 -0.002 0.000 0.185 409 K C -0.397 176.185 176.600 -0.029 0.000 1.071 409 K CA -0.405 55.872 56.287 -0.017 0.000 0.999 409 K CB -0.484 32.006 32.500 -0.017 0.000 1.244 409 K HN 0.337 nan 8.250 nan 0.000 0.594 410 T N 4.361 118.899 114.554 -0.028 0.000 2.814 410 T HA 0.380 4.728 4.350 -0.002 0.000 0.297 410 T C -2.008 172.669 174.700 -0.038 0.000 0.956 410 T CA -0.777 61.299 62.100 -0.040 0.000 1.123 410 T CB 0.788 69.634 68.868 -0.037 0.000 0.902 410 T HN 0.471 nan 8.240 nan 0.000 0.528 411 P HA 0.151 nan 4.420 nan 0.000 0.269 411 P C -0.021 177.256 177.300 -0.039 0.000 1.215 411 P CA -0.472 62.604 63.100 -0.040 0.000 0.780 411 P CB 0.334 32.007 31.700 -0.046 0.000 0.898 412 S N 0.612 116.293 115.700 -0.033 0.000 2.579 412 S HA 0.387 4.856 4.470 -0.002 0.000 0.275 412 S C 1.187 175.764 174.600 -0.037 0.000 1.345 412 S CA 0.151 58.332 58.200 -0.032 0.000 1.031 412 S CB -0.032 63.153 63.200 -0.025 0.000 0.892 412 S HN 1.048 nan 8.310 nan 0.000 0.529 413 G N 0.794 109.570 108.800 -0.040 0.000 2.143 413 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.248 413 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.248 413 G C -0.161 174.704 174.900 -0.060 0.000 0.991 413 G CA 0.268 45.341 45.100 -0.044 0.000 0.689 413 G HN 0.733 nan 8.290 nan 0.000 0.522 414 K N -0.150 120.208 120.400 -0.070 0.000 2.208 414 K HA 0.653 4.971 4.320 -0.002 0.000 0.247 414 K C -0.191 176.336 176.600 -0.122 0.000 0.953 414 K CA -0.829 55.404 56.287 -0.091 0.000 0.837 414 K CB 1.664 34.113 32.500 -0.084 0.000 1.131 414 K HN 0.030 nan 8.250 nan 0.000 0.431 415 K N 2.468 122.765 120.400 -0.171 0.000 2.358 415 K HA 0.455 4.773 4.320 -0.002 0.000 0.260 415 K C -0.092 176.397 176.600 -0.185 0.000 0.956 415 K CA -0.500 55.639 56.287 -0.247 0.000 0.834 415 K CB 1.233 33.423 32.500 -0.516 0.000 1.102 415 K HN 0.473 nan 8.250 nan 0.000 0.431 416 L N 2.190 123.334 121.223 -0.131 0.000 2.325 416 L HA 0.514 4.853 4.340 -0.002 0.000 0.279 416 L C -0.168 176.659 176.870 -0.071 0.000 1.054 416 L CA -1.244 53.540 54.840 -0.093 0.000 0.804 416 L CB 1.534 43.560 42.059 -0.055 0.000 1.200 416 L HN 0.116 nan 8.230 nan 0.000 0.436 417 V N 1.415 121.287 119.914 -0.070 0.000 2.380 417 V HA 0.201 4.320 4.120 -0.002 0.000 0.286 417 V C -0.721 175.338 176.094 -0.059 0.000 1.015 417 V CA -0.555 61.703 62.300 -0.070 0.000 0.834 417 V CB 1.685 33.460 31.823 -0.080 0.000 1.009 417 V HN 0.616 nan 8.190 nan 0.000 0.428 418 D N 4.457 124.847 120.400 -0.017 0.000 2.359 418 D HA 0.372 5.011 4.640 -0.002 0.000 0.230 418 D C 0.584 176.924 176.300 0.068 0.000 1.118 418 D CA -0.122 53.961 54.000 0.138 0.000 0.844 418 D CB 1.515 42.539 40.800 0.372 0.000 1.059 418 D HN 0.450 nan 8.370 nan 0.000 0.493 419 L N 3.272 124.536 121.223 0.068 0.000 2.640 419 L HA 0.087 4.426 4.340 -0.002 0.000 0.230 419 L C 1.711 178.715 176.870 0.224 0.000 1.123 419 L CA -0.079 54.755 54.840 -0.010 0.000 0.900 419 L CB 0.398 42.247 42.059 -0.350 0.000 1.146 419 L HN 0.365 nan 8.230 nan 0.000 0.484 420 V N -3.864 116.251 119.914 0.334 0.000 3.250 420 V HA 0.571 4.690 4.120 -0.002 0.000 0.240 420 V C 1.009 177.155 176.094 0.086 0.000 1.275 420 V CA 0.737 63.157 62.300 0.200 0.000 1.206 420 V CB 0.888 32.740 31.823 0.048 0.000 0.976 420 V HN 0.254 nan 8.190 nan 0.000 0.467 421 G N 0.265 109.144 108.800 0.132 0.000 2.188 421 G HA2 -0.092 3.866 3.960 -0.002 0.000 0.112 421 G HA3 -0.092 3.866 3.960 -0.002 0.000 0.112 421 G C -0.422 174.318 174.900 -0.267 0.000 1.048 421 G CA -0.124 44.786 45.100 -0.317 0.000 0.720 421 G HN 0.443 nan 8.290 nan 0.000 0.487 425 H N -0.493 118.590 119.070 0.022 0.000 3.218 425 H HA 0.663 5.217 4.556 -0.002 0.000 0.303 425 H C 0.070 175.476 175.328 0.131 0.000 1.605 425 H CA -0.195 55.879 56.048 0.043 0.000 1.298 425 H CB 0.949 30.737 29.762 0.043 0.000 1.856 425 H HN -0.048 nan 8.280 nan 0.000 0.656 426 T N -1.437 113.296 114.554 0.297 0.000 2.824 426 T HA 0.211 4.559 4.350 -0.002 0.000 0.277 426 T C 0.622 175.463 174.700 0.235 0.000 0.975 426 T CA -0.657 61.621 62.100 0.296 0.000 0.966 426 T CB 0.926 69.915 68.868 0.202 0.000 1.054 426 T HN 0.686 nan 8.240 nan 0.000 0.533 427 T N 0.337 114.995 114.554 0.174 0.000 2.930 427 T HA 0.456 4.804 4.350 -0.002 0.000 0.306 427 T C 0.409 175.152 174.700 0.071 0.000 1.045 427 T CA -0.028 62.128 62.100 0.094 0.000 1.134 427 T CB -0.258 68.619 68.868 0.014 0.000 0.961 427 T HN 1.082 nan 8.240 nan 0.000 0.545 428 T N 0.148 114.737 114.554 0.057 0.000 2.724 428 T HA 0.717 5.065 4.350 -0.002 0.000 0.274 428 T C 1.557 176.272 174.700 0.025 0.000 0.984 428 T CA -0.437 61.687 62.100 0.040 0.000 1.024 428 T CB 0.808 69.701 68.868 0.043 0.000 1.320 428 T HN 0.749 nan 8.240 nan 0.000 0.555 429 A N -0.333 122.496 122.820 0.015 0.000 2.067 429 A HA 0.049 4.368 4.320 -0.002 0.000 0.219 429 A C 2.020 179.594 177.584 -0.017 0.000 1.158 429 A CA 1.183 53.225 52.037 0.007 0.000 0.661 429 A CB -0.875 18.128 19.000 0.004 0.000 0.801 429 A HN 0.762 nan 8.150 nan 0.000 0.452 430 Q N -1.177 118.611 119.800 -0.019 0.000 2.396 430 Q HA 0.537 4.876 4.340 -0.002 0.000 0.209 430 Q C 0.270 176.238 176.000 -0.052 0.000 0.906 430 Q CA 0.867 56.642 55.803 -0.046 0.000 0.927 430 Q CB 0.515 29.235 28.738 -0.029 0.000 1.069 430 Q HN 0.545 nan 8.270 nan 0.000 0.523 431 A N 1.153 123.964 122.820 -0.015 0.000 2.488 431 A HA 0.576 4.895 4.320 -0.002 0.000 0.295 431 A C -1.443 176.152 177.584 0.019 0.000 1.045 431 A CA -0.877 51.161 52.037 0.001 0.000 0.703 431 A CB 1.131 20.153 19.000 0.038 0.000 1.271 431 A HN 0.167 nan 8.150 nan 0.000 0.400 432 E N 1.777 121.970 120.200 -0.011 0.000 2.293 432 E HA 0.688 5.036 4.350 -0.002 0.000 0.270 432 E C 0.028 176.505 176.600 -0.204 0.000 0.879 432 E CA -0.932 55.427 56.400 -0.069 0.000 0.756 432 E CB 2.134 31.803 29.700 -0.051 0.000 1.208 432 E HN 0.770 nan 8.360 nan 0.000 0.428 433 G N 1.471 109.982 108.800 -0.482 0.000 2.410 433 G HA2 0.333 4.292 3.960 -0.002 0.000 0.330 433 G HA3 0.333 4.292 3.960 -0.002 0.000 0.330 433 G C 0.215 174.490 174.900 -1.040 0.000 1.142 433 G CA -0.896 43.449 45.100 -1.258 0.000 0.902 433 G HN 0.748 nan 8.290 nan 0.000 0.491 434 I N -0.240 119.674 120.570 -1.094 0.000 2.546 434 I HA -0.026 4.143 4.170 -0.002 0.000 0.255 434 I C 0.972 176.809 176.117 -0.466 0.000 1.163 434 I CA 0.884 61.849 61.300 -0.558 0.000 1.457 434 I CB 0.312 38.131 38.000 -0.302 0.000 1.092 434 I HN 0.352 nan 8.210 nan 0.000 0.434 435 C N 0.626 119.510 119.300 -0.693 0.000 3.101 435 C HA 0.368 4.827 4.460 -0.002 0.000 0.253 435 C C -0.600 174.528 174.990 0.229 0.000 1.754 435 C CA -0.805 58.173 59.018 -0.067 0.000 1.756 435 C CB -1.807 26.082 27.740 0.248 0.000 3.227 435 C HN 0.694 nan 8.230 nan 0.000 0.483 436 W N 0.000 121.314 121.300 0.024 0.000 2.388 436 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 436 W CA 0.000 57.360 57.345 0.025 0.000 1.226 436 W CB 0.000 29.474 29.460 0.023 0.000 1.126 436 W HN 0.000 nan 8.180 nan 0.000 0.535