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_B 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 0.000 176.366 176.300 0.109 0.000 0.893 2 R CA 0.000 56.157 56.100 0.095 0.000 0.921 2 R CB 0.000 30.341 30.300 0.069 0.000 0.687 3 I N 2.122 122.765 120.570 0.121 0.000 2.433 3 I HA 0.359 4.541 4.170 0.020 0.000 0.292 3 I C 0.286 176.488 176.117 0.142 0.000 1.001 3 I CA -0.758 60.631 61.300 0.149 0.000 1.119 3 I CB 2.271 40.350 38.000 0.131 0.000 1.289 3 I HN 0.525 nan 8.210 nan 0.000 0.438 4 S N 6.690 122.513 115.700 0.205 0.000 2.509 4 S HA 0.760 5.242 4.470 0.020 0.000 0.297 4 S C -0.592 174.155 174.600 0.244 0.000 1.118 4 S CA -0.749 57.551 58.200 0.165 0.000 1.074 4 S CB 1.864 65.183 63.200 0.198 0.000 1.038 4 S HN 0.458 nan 8.310 nan 0.000 0.498 5 I N 2.236 122.861 120.570 0.091 0.000 2.439 5 I HA 0.336 4.518 4.170 0.020 0.000 0.285 5 I C -1.416 174.715 176.117 0.024 0.000 1.021 5 I CA -0.543 60.847 61.300 0.150 0.000 1.091 5 I CB 1.298 39.327 38.000 0.047 0.000 1.242 5 I HN 0.569 nan 8.210 nan 0.000 0.439 6 F N 4.339 124.354 119.950 0.107 0.000 2.350 6 F HA 0.611 5.148 4.527 0.018 0.000 0.365 6 F C 0.897 176.727 175.800 0.049 0.000 1.122 6 F CA -0.514 57.529 58.000 0.072 0.000 1.139 6 F CB 1.350 40.389 39.000 0.064 0.000 1.220 6 F HN 0.610 nan 8.300 nan 0.000 0.499 7 G N 4.269 113.136 108.800 0.112 0.000 3.448 7 G HA2 -0.104 3.868 3.960 0.020 0.000 0.685 7 G HA3 -0.104 3.868 3.960 0.020 0.000 0.685 7 G C -0.875 174.034 174.900 0.014 0.000 1.151 7 G CA -1.101 44.034 45.100 0.058 0.000 1.023 7 G HN 0.638 nan 8.290 nan 0.000 0.499 8 L N 2.912 124.121 121.223 -0.023 0.000 3.096 8 L HA 0.456 4.808 4.340 0.020 0.000 0.247 8 L C 1.578 178.404 176.870 -0.073 0.000 1.321 8 L CA 0.090 54.901 54.840 -0.048 0.000 1.044 8 L CB 0.143 42.165 42.059 -0.062 0.000 1.434 8 L HN 0.722 nan 8.230 nan 0.000 0.533 9 G N -1.160 107.610 108.800 -0.049 0.000 2.582 9 G HA2 0.022 3.994 3.960 0.020 0.000 0.232 9 G HA3 0.022 3.994 3.960 0.020 0.000 0.232 9 G C 0.349 175.203 174.900 -0.076 0.000 1.458 9 G CA -0.107 44.957 45.100 -0.061 0.000 1.062 9 G HN 0.135 nan 8.290 nan 0.000 0.566 10 Y N -1.137 119.152 120.300 -0.018 0.000 2.274 10 Y HA -0.086 4.463 4.550 -0.002 0.000 0.290 10 Y C 2.868 178.765 175.900 -0.004 0.000 1.145 10 Y CA 1.096 59.190 58.100 -0.009 0.000 1.203 10 Y CB -0.116 38.342 38.460 -0.005 0.000 0.984 10 Y HN 0.052 nan 8.280 nan 0.000 0.533 11 V N -1.458 118.536 119.914 0.133 0.000 2.374 11 V HA -0.074 4.058 4.120 0.020 0.000 0.241 11 V C 2.467 178.585 176.094 0.039 0.000 1.034 11 V CA 1.630 63.980 62.300 0.083 0.000 1.037 11 V CB -1.179 30.685 31.823 0.069 0.000 0.682 11 V HN 0.436 nan 8.190 nan 0.000 0.463 12 G N -0.063 108.751 108.800 0.024 0.000 2.418 12 G HA2 -0.209 3.763 3.960 0.020 0.000 0.217 12 G HA3 -0.209 3.763 3.960 0.020 0.000 0.217 12 G C 1.746 176.620 174.900 -0.042 0.000 1.158 12 G CA 1.117 46.217 45.100 -0.001 0.000 0.771 12 G HN 0.578 nan 8.290 nan 0.000 0.545 13 A N 0.054 122.840 122.820 -0.056 0.000 1.933 13 A HA 0.090 4.421 4.320 0.020 0.000 0.218 13 A C 2.594 180.125 177.584 -0.089 0.000 1.175 13 A CA 1.783 53.771 52.037 -0.082 0.000 0.628 13 A CB -0.528 18.409 19.000 -0.106 0.000 0.814 13 A HN 0.257 nan 8.150 nan 0.000 0.444 14 V N -0.866 119.007 119.914 -0.069 0.000 2.358 14 V HA -0.299 3.833 4.120 0.020 0.000 0.246 14 V C 2.637 178.622 176.094 -0.182 0.000 1.047 14 V CA 2.018 64.263 62.300 -0.091 0.000 1.035 14 V CB -1.025 30.788 31.823 -0.017 0.000 0.658 14 V HN 0.717 nan 8.190 nan 0.000 0.452 15 C N 0.261 119.481 119.300 -0.134 0.000 2.425 15 C HA -0.066 4.405 4.460 0.020 0.000 0.277 15 C C 3.086 177.933 174.990 -0.238 0.000 1.280 15 C CA 0.635 59.537 59.018 -0.193 0.000 1.744 15 C CB -1.389 26.274 27.740 -0.128 0.000 1.989 15 C HN 0.628 nan 8.230 nan 0.000 0.491 16 A N 1.088 123.808 122.820 -0.166 0.000 1.865 16 A HA 0.023 4.355 4.320 0.020 0.000 0.217 16 A C 2.437 179.932 177.584 -0.148 0.000 1.191 16 A CA 2.227 54.180 52.037 -0.139 0.000 0.623 16 A CB -1.363 17.578 19.000 -0.098 0.000 0.826 16 A HN 0.539 nan 8.150 nan 0.000 0.444 17 G N -1.201 107.506 108.800 -0.155 0.000 2.418 17 G HA2 -0.237 3.735 3.960 0.020 0.000 0.217 17 G HA3 -0.237 3.735 3.960 0.020 0.000 0.217 17 G C 1.576 176.357 174.900 -0.199 0.000 1.158 17 G CA 1.304 46.316 45.100 -0.147 0.000 0.771 17 G HN 0.530 nan 8.290 nan 0.000 0.545 18 C N 0.052 119.147 119.300 -0.342 0.000 2.446 18 C HA 0.158 4.630 4.460 0.020 0.000 0.277 18 C C 2.889 177.686 174.990 -0.323 0.000 1.275 18 C CA 0.359 59.076 59.018 -0.501 0.000 1.727 18 C CB -0.949 26.027 27.740 -1.274 0.000 2.010 18 C HN 0.416 nan 8.230 nan 0.000 0.486 19 L N 0.213 121.269 121.223 -0.279 0.000 2.109 19 L HA -0.098 4.254 4.340 0.020 0.000 0.207 19 L C 2.676 179.538 176.870 -0.015 0.000 1.086 19 L CA 1.161 55.898 54.840 -0.171 0.000 0.760 19 L CB -0.638 41.251 42.059 -0.283 0.000 0.910 19 L HN 0.273 nan 8.230 nan 0.000 0.437 20 S N 0.125 115.793 115.700 -0.052 0.000 2.359 20 S HA -0.227 4.255 4.470 0.020 0.000 0.224 20 S C 2.180 176.779 174.600 -0.002 0.000 1.035 20 S CA 1.398 59.591 58.200 -0.013 0.000 1.018 20 S CB -0.327 62.847 63.200 -0.043 0.000 0.876 20 S HN 0.507 nan 8.310 nan 0.000 0.448 21 A N 1.296 124.097 122.820 -0.032 0.000 2.019 21 A HA -0.072 4.260 4.320 0.020 0.000 0.219 21 A C 1.994 179.582 177.584 0.008 0.000 1.164 21 A CA 1.197 53.220 52.037 -0.023 0.000 0.644 21 A CB -0.346 18.625 19.000 -0.049 0.000 0.805 21 A HN 0.433 nan 8.150 nan 0.000 0.449 22 R N -1.604 118.925 120.500 0.049 0.000 2.320 22 R HA 0.241 4.592 4.340 0.020 0.000 0.211 22 R C 1.163 177.497 176.300 0.056 0.000 0.931 22 R CA 0.540 56.694 56.100 0.090 0.000 1.071 22 R CB 0.034 30.435 30.300 0.169 0.000 1.025 22 R HN 0.665 nan 8.270 nan 0.000 0.495 23 G N 0.163 108.980 108.800 0.028 0.000 2.179 23 G HA2 -0.214 3.758 3.960 0.020 0.000 0.220 23 G HA3 -0.214 3.758 3.960 0.020 0.000 0.220 23 G C -0.080 174.753 174.900 -0.113 0.000 0.990 23 G CA -0.510 44.550 45.100 -0.066 0.000 0.646 23 G HN 0.396 nan 8.290 nan 0.000 0.517 24 H N 1.031 120.086 119.070 -0.026 0.000 2.551 24 H HA 0.577 5.145 4.556 0.020 0.000 0.358 24 H C 0.620 175.938 175.328 -0.017 0.000 1.151 24 H CA 0.389 56.425 56.048 -0.019 0.000 1.374 24 H CB 1.025 30.774 29.762 -0.021 0.000 1.473 24 H HN 0.559 nan 8.280 nan 0.000 0.574 25 E N 2.340 122.607 120.200 0.111 0.000 2.152 25 E HA 0.424 4.786 4.350 0.020 0.000 0.285 25 E C -0.655 175.987 176.600 0.069 0.000 1.043 25 E CA -0.659 55.779 56.400 0.063 0.000 0.839 25 E CB 0.593 30.319 29.700 0.043 0.000 1.069 25 E HN 0.361 nan 8.360 nan 0.000 0.399 26 V N 3.837 123.773 119.914 0.037 0.000 2.448 26 V HA 0.477 4.609 4.120 0.020 0.000 0.295 26 V C -0.117 175.976 176.094 -0.002 0.000 1.025 26 V CA -0.551 61.759 62.300 0.017 0.000 0.859 26 V CB 1.442 33.256 31.823 -0.015 0.000 0.988 26 V HN 0.803 nan 8.190 nan 0.000 0.431 27 I N 4.256 124.825 120.570 -0.001 0.000 2.354 27 I HA 0.483 4.665 4.170 0.020 0.000 0.286 27 I C 0.918 176.992 176.117 -0.071 0.000 1.007 27 I CA -0.280 61.001 61.300 -0.031 0.000 1.167 27 I CB 1.544 39.530 38.000 -0.022 0.000 1.320 27 I HN 0.713 nan 8.210 nan 0.000 0.458 28 G N 5.728 114.479 108.800 -0.082 0.000 2.390 28 G HA2 0.511 4.483 3.960 0.020 0.000 0.270 28 G HA3 0.511 4.483 3.960 0.020 0.000 0.270 28 G C -0.549 174.256 174.900 -0.159 0.000 1.211 28 G CA -0.179 44.857 45.100 -0.107 0.000 0.842 28 G HN 0.361 nan 8.290 nan 0.000 0.519 29 V N 3.127 122.896 119.914 -0.242 0.000 2.531 29 V HA 0.530 4.662 4.120 0.020 0.000 0.301 29 V C -0.696 175.303 176.094 -0.159 0.000 1.034 29 V CA -0.776 61.347 62.300 -0.296 0.000 0.865 29 V CB 1.785 33.156 31.823 -0.754 0.000 0.995 29 V HN 0.827 nan 8.190 nan 0.000 0.424 30 D N 1.757 122.120 120.400 -0.062 0.000 2.583 30 D HA 0.353 5.005 4.640 0.020 0.000 0.248 30 D C 0.573 176.897 176.300 0.039 0.000 1.209 30 D CA -0.265 53.733 54.000 -0.002 0.000 0.848 30 D CB 3.069 43.856 40.800 -0.020 0.000 1.431 30 D HN 0.384 nan 8.370 nan 0.000 0.436 31 V N -0.222 119.727 119.914 0.058 0.000 2.951 31 V HA 0.117 4.249 4.120 0.020 0.000 0.255 31 V C 1.035 177.157 176.094 0.046 0.000 1.088 31 V CA 0.704 63.050 62.300 0.075 0.000 1.109 31 V CB -0.053 31.826 31.823 0.094 0.000 0.724 31 V HN 0.358 nan 8.190 nan 0.000 0.471 32 S N 0.735 116.449 115.700 0.023 0.000 2.422 32 S HA 0.234 4.716 4.470 0.020 0.000 0.283 32 S C 1.311 175.912 174.600 0.002 0.000 1.163 32 S CA 0.321 58.527 58.200 0.010 0.000 1.054 32 S CB 0.697 63.895 63.200 -0.005 0.000 0.967 32 S HN 0.546 nan 8.310 nan 0.000 0.499 33 S N 4.586 120.290 115.700 0.006 0.000 2.374 33 S HA -0.132 4.350 4.470 0.020 0.000 0.227 33 S C 2.437 177.031 174.600 -0.010 0.000 1.037 33 S CA 2.214 60.414 58.200 -0.001 0.000 1.024 33 S CB -1.204 61.997 63.200 0.002 0.000 0.861 33 S HN 1.010 nan 8.310 nan 0.000 0.456 34 T N 1.493 116.041 114.554 -0.009 0.000 2.720 34 T HA -0.129 4.233 4.350 0.020 0.000 0.268 34 T C 1.769 176.454 174.700 -0.026 0.000 1.037 34 T CA 1.646 63.737 62.100 -0.016 0.000 1.144 34 T CB -0.445 68.415 68.868 -0.013 0.000 0.864 34 T HN 0.297 nan 8.240 nan 0.000 0.444 35 K N 0.086 120.468 120.400 -0.030 0.000 2.097 35 K HA 0.025 4.356 4.320 0.020 0.000 0.206 35 K C 2.184 178.758 176.600 -0.043 0.000 1.049 35 K CA 0.849 57.109 56.287 -0.044 0.000 0.933 35 K CB -0.129 32.341 32.500 -0.050 0.000 0.717 35 K HN 0.315 nan 8.250 nan 0.000 0.442 36 I N 1.829 122.378 120.570 -0.035 0.000 2.315 36 I HA -0.232 3.950 4.170 0.020 0.000 0.248 36 I C 1.582 177.680 176.117 -0.033 0.000 1.117 36 I CA 1.510 62.789 61.300 -0.036 0.000 1.404 36 I CB -0.987 36.996 38.000 -0.029 0.000 1.071 36 I HN 0.149 nan 8.210 nan 0.000 0.419 37 D N 0.913 121.296 120.400 -0.028 0.000 2.097 37 D HA -0.137 4.515 4.640 0.020 0.000 0.195 37 D C 2.457 178.740 176.300 -0.029 0.000 0.989 37 D CA 1.062 55.047 54.000 -0.025 0.000 0.827 37 D CB -0.309 40.479 40.800 -0.020 0.000 0.966 37 D HN 0.246 nan 8.370 nan 0.000 0.456 38 L N 0.027 121.231 121.223 -0.033 0.000 2.083 38 L HA -0.168 4.184 4.340 0.020 0.000 0.209 38 L C 2.347 179.193 176.870 -0.040 0.000 1.083 38 L CA 0.467 55.285 54.840 -0.037 0.000 0.752 38 L CB -0.231 41.802 42.059 -0.044 0.000 0.899 38 L HN 0.012 nan 8.230 nan 0.000 0.433 39 I N 0.133 120.676 120.570 -0.045 0.000 2.202 39 I HA -0.270 3.912 4.170 0.020 0.000 0.242 39 I C 2.252 178.345 176.117 -0.040 0.000 1.091 39 I CA 1.325 62.596 61.300 -0.047 0.000 1.368 39 I CB -0.523 37.445 38.000 -0.054 0.000 1.058 39 I HN 0.251 nan 8.210 nan 0.000 0.410 40 N N 0.258 118.937 118.700 -0.035 0.000 2.289 40 N HA -0.187 4.565 4.740 0.020 0.000 0.184 40 N C 1.607 177.101 175.510 -0.026 0.000 1.016 40 N CA 0.992 54.025 53.050 -0.030 0.000 0.872 40 N CB -0.233 38.237 38.487 -0.028 0.000 0.973 40 N HN 0.548 nan 8.380 nan 0.000 0.433 41 Q N -0.555 119.229 119.800 -0.026 0.000 2.444 41 Q HA 0.167 4.519 4.340 0.020 0.000 0.206 41 Q C 0.532 176.517 176.000 -0.025 0.000 0.948 41 Q CA 0.247 56.036 55.803 -0.023 0.000 0.946 41 Q CB 0.348 29.073 28.738 -0.022 0.000 1.027 41 Q HN 0.364 nan 8.270 nan 0.000 0.513 42 G N 1.624 110.406 108.800 -0.029 0.000 2.198 42 G HA2 -0.224 3.748 3.960 0.020 0.000 0.257 42 G HA3 -0.224 3.748 3.960 0.020 0.000 0.257 42 G C -0.243 174.637 174.900 -0.032 0.000 1.042 42 G CA 0.056 45.138 45.100 -0.031 0.000 0.791 42 G HN 0.013 nan 8.290 nan 0.000 0.502 43 K N 0.017 120.396 120.400 -0.035 0.000 2.156 43 K HA 0.620 4.952 4.320 0.020 0.000 0.250 43 K C 0.076 176.648 176.600 -0.048 0.000 0.955 43 K CA -0.647 55.619 56.287 -0.036 0.000 0.855 43 K CB 1.773 34.254 32.500 -0.032 0.000 1.101 43 K HN 0.149 nan 8.250 nan 0.000 0.434 44 S N 2.586 118.256 115.700 -0.049 0.000 2.499 44 S HA 0.189 4.671 4.470 0.020 0.000 0.275 44 S C -1.347 173.205 174.600 -0.079 0.000 1.257 44 S CA -1.372 56.788 58.200 -0.066 0.000 1.050 44 S CB 0.436 63.602 63.200 -0.057 0.000 0.937 44 S HN 0.309 nan 8.310 nan 0.000 0.490 45 P HA 0.125 nan 4.420 nan 0.000 0.237 45 P C -0.063 177.136 177.300 -0.169 0.000 1.178 45 P CA 0.408 63.433 63.100 -0.126 0.000 0.766 45 P CB -0.348 31.265 31.700 -0.145 0.000 0.876 46 I N -5.649 114.807 120.570 -0.191 0.000 3.191 46 I HA 0.413 4.595 4.170 0.020 0.000 0.313 46 I C -0.713 175.362 176.117 -0.070 0.000 1.193 46 I CA -1.722 59.454 61.300 -0.206 0.000 0.968 46 I CB 1.842 39.496 38.000 -0.576 0.000 1.262 46 I HN -0.486 nan 8.210 nan 0.000 0.456 47 V N 2.375 122.301 119.914 0.019 0.000 2.356 47 V HA 0.538 4.670 4.120 0.020 0.000 0.258 47 V C -0.384 175.757 176.094 0.079 0.000 1.065 47 V CA 0.218 62.545 62.300 0.046 0.000 0.935 47 V CB -0.072 31.787 31.823 0.061 0.000 1.061 47 V HN 0.772 nan 8.190 nan 0.000 0.484 48 E N 7.201 127.429 120.200 0.046 0.000 2.361 48 E HA 0.450 4.812 4.350 0.020 0.000 0.270 48 E C -2.918 173.703 176.600 0.034 0.000 0.911 48 E CA -2.010 54.425 56.400 0.058 0.000 0.818 48 E CB 2.061 31.798 29.700 0.061 0.000 1.332 48 E HN 0.311 nan 8.360 nan 0.000 0.402 49 P HA 0.133 nan 4.420 nan 0.000 0.260 49 P C 0.753 178.068 177.300 0.024 0.000 1.172 49 P CA 1.555 64.672 63.100 0.029 0.000 0.760 49 P CB 0.673 32.394 31.700 0.035 0.000 0.773 50 G N 2.240 111.049 108.800 0.014 0.000 2.253 50 G HA2 -0.344 3.628 3.960 0.020 0.000 0.251 50 G HA3 -0.344 3.628 3.960 0.020 0.000 0.251 50 G C 0.731 175.626 174.900 -0.008 0.000 0.998 50 G CA 0.300 45.405 45.100 0.008 0.000 0.621 50 G HN 0.552 nan 8.290 nan 0.000 0.524 51 L N 1.291 122.507 121.223 -0.012 0.000 2.046 51 L HA 0.224 4.576 4.340 0.020 0.000 0.208 51 L C 2.446 179.294 176.870 -0.036 0.000 1.077 51 L CA 3.123 57.944 54.840 -0.032 0.000 0.747 51 L CB -0.717 41.321 42.059 -0.036 0.000 0.896 51 L HN 0.528 nan 8.230 nan 0.000 0.432 52 E N -0.638 119.545 120.200 -0.029 0.000 2.038 52 E HA -0.270 4.092 4.350 0.020 0.000 0.195 52 E C 2.155 178.739 176.600 -0.026 0.000 1.000 52 E CA 1.502 57.885 56.400 -0.029 0.000 0.803 52 E CB -0.266 29.421 29.700 -0.022 0.000 0.750 52 E HN 0.592 nan 8.360 nan 0.000 0.448 53 A N 0.893 123.701 122.820 -0.019 0.000 1.917 53 A HA -0.221 4.111 4.320 0.020 0.000 0.219 53 A C 2.232 179.802 177.584 -0.024 0.000 1.182 53 A CA 1.575 53.602 52.037 -0.017 0.000 0.633 53 A CB -0.797 18.198 19.000 -0.010 0.000 0.819 53 A HN 0.346 nan 8.150 nan 0.000 0.448 54 L N -1.273 119.931 121.223 -0.032 0.000 2.056 54 L HA -0.156 4.196 4.340 0.020 0.000 0.207 54 L C 2.446 179.288 176.870 -0.047 0.000 1.078 54 L CA 0.673 55.487 54.840 -0.044 0.000 0.749 54 L CB -0.560 41.462 42.059 -0.063 0.000 0.901 54 L HN 0.292 nan 8.230 nan 0.000 0.433 55 L N -0.332 120.862 121.223 -0.048 0.000 2.046 55 L HA -0.214 4.137 4.340 0.020 0.000 0.208 55 L C 2.593 179.441 176.870 -0.037 0.000 1.077 55 L CA 1.615 56.426 54.840 -0.048 0.000 0.747 55 L CB -1.070 40.959 42.059 -0.050 0.000 0.896 55 L HN 0.277 nan 8.230 nan 0.000 0.432 56 Q N -0.990 118.791 119.800 -0.031 0.000 2.030 56 Q HA -0.307 4.044 4.340 0.020 0.000 0.204 56 Q C 2.422 178.409 176.000 -0.022 0.000 0.986 56 Q CA 2.642 58.430 55.803 -0.024 0.000 0.843 56 Q CB -0.221 28.506 28.738 -0.020 0.000 0.904 56 Q HN 0.709 nan 8.270 nan 0.000 0.420 57 Q N 0.118 119.905 119.800 -0.022 0.000 2.096 57 Q HA -0.133 4.218 4.340 0.020 0.000 0.204 57 Q C 2.140 178.128 176.000 -0.021 0.000 0.982 57 Q CA 1.789 57.580 55.803 -0.020 0.000 0.850 57 Q CB -1.595 27.131 28.738 -0.019 0.000 0.901 57 Q HN 0.649 nan 8.270 nan 0.000 0.422 58 G N 0.398 109.182 108.800 -0.027 0.000 2.442 58 G HA2 -0.269 3.703 3.960 0.020 0.000 0.219 58 G HA3 -0.269 3.703 3.960 0.020 0.000 0.219 58 G C 1.818 176.704 174.900 -0.023 0.000 1.141 58 G CA 0.873 45.956 45.100 -0.027 0.000 0.763 58 G HN 0.478 nan 8.290 nan 0.000 0.554 59 R N -0.083 120.403 120.500 -0.024 0.000 2.062 59 R HA 0.035 4.387 4.340 0.020 0.000 0.229 59 R C 3.155 179.445 176.300 -0.017 0.000 1.128 59 R CA 1.630 57.717 56.100 -0.021 0.000 0.960 59 R CB -1.306 28.981 30.300 -0.022 0.000 0.855 59 R HN 0.524 nan 8.270 nan 0.000 0.432 60 Q N 0.796 120.586 119.800 -0.016 0.000 2.077 60 Q HA -0.152 4.200 4.340 0.020 0.000 0.206 60 Q C 1.986 177.978 176.000 -0.012 0.000 0.989 60 Q CA 2.429 58.224 55.803 -0.013 0.000 0.853 60 Q CB -1.607 27.124 28.738 -0.012 0.000 0.907 60 Q HN 0.679 nan 8.270 nan 0.000 0.418 61 T N -4.195 110.352 114.554 -0.013 0.000 3.113 61 T HA 0.350 4.712 4.350 0.020 0.000 0.263 61 T C 1.740 176.433 174.700 -0.011 0.000 1.143 61 T CA 1.058 63.151 62.100 -0.011 0.000 1.090 61 T CB -0.220 68.641 68.868 -0.012 0.000 0.922 61 T HN 1.768 nan 8.240 nan 0.000 0.521 62 G N 1.713 110.506 108.800 -0.012 0.000 2.155 62 G HA2 -0.323 3.649 3.960 0.020 0.000 0.257 62 G HA3 -0.323 3.649 3.960 0.020 0.000 0.257 62 G C 0.948 175.843 174.900 -0.009 0.000 0.983 62 G CA 0.399 45.493 45.100 -0.011 0.000 0.676 62 G HN 0.563 nan 8.290 nan 0.000 0.528 63 R N -1.042 119.453 120.500 -0.009 0.000 2.280 63 R HA 0.371 4.723 4.340 0.020 0.000 0.195 63 R C 1.038 177.335 176.300 -0.005 0.000 0.935 63 R CA 0.209 56.307 56.100 -0.003 0.000 1.033 63 R CB 0.338 30.638 30.300 0.000 0.000 0.964 63 R HN 0.443 nan 8.270 nan 0.000 0.489 64 L N 1.211 122.426 121.223 -0.014 0.000 2.346 64 L HA 0.387 4.739 4.340 0.020 0.000 0.276 64 L C -0.823 176.032 176.870 -0.025 0.000 1.006 64 L CA -0.332 54.494 54.840 -0.023 0.000 0.817 64 L CB 1.774 43.814 42.059 -0.032 0.000 1.272 64 L HN 0.046 nan 8.230 nan 0.000 0.421 65 S N 2.706 118.389 115.700 -0.029 0.000 2.596 65 S HA 0.886 5.368 4.470 0.020 0.000 0.270 65 S C -0.771 173.803 174.600 -0.043 0.000 1.155 65 S CA -0.346 57.834 58.200 -0.032 0.000 0.827 65 S CB 1.859 65.043 63.200 -0.026 0.000 1.130 65 S HN 0.865 nan 8.310 nan 0.000 0.467 66 G N -0.499 108.274 108.800 -0.045 0.000 2.574 66 G HA2 0.775 4.747 3.960 0.020 0.000 0.299 66 G HA3 0.775 4.747 3.960 0.020 0.000 0.299 66 G C -0.958 173.911 174.900 -0.053 0.000 1.298 66 G CA -0.439 44.627 45.100 -0.056 0.000 0.952 66 G HN 1.111 nan 8.290 nan 0.000 0.477 67 T N -2.108 112.408 114.554 -0.062 0.000 2.733 67 T HA 0.497 4.859 4.350 0.020 0.000 0.312 67 T C 0.916 175.589 174.700 -0.045 0.000 1.590 67 T CA 0.558 62.627 62.100 -0.052 0.000 1.005 67 T CB 1.145 69.980 68.868 -0.055 0.000 1.528 67 T HN 1.023 nan 8.240 nan 0.000 0.496 68 T N -1.146 113.394 114.554 -0.024 0.000 3.040 68 T HA 0.244 4.606 4.350 0.020 0.000 0.250 68 T C 0.449 175.157 174.700 0.013 0.000 1.058 68 T CA 0.058 62.169 62.100 0.020 0.000 0.988 68 T CB -0.037 68.849 68.868 0.029 0.000 0.993 68 T HN 0.466 nan 8.240 nan 0.000 0.519 69 D N 1.967 122.327 120.400 -0.068 0.000 2.508 69 D HA 0.158 4.810 4.640 0.020 0.000 0.224 69 D C 0.874 177.078 176.300 -0.160 0.000 1.171 69 D CA -1.041 52.850 54.000 -0.182 0.000 1.006 69 D CB -0.289 40.424 40.800 -0.145 0.000 1.073 69 D HN 0.423 nan 8.370 nan 0.000 0.513 70 F N 1.975 121.943 119.950 0.030 0.000 2.171 70 F HA -0.035 4.502 4.527 0.017 0.000 0.300 70 F C 2.297 178.164 175.800 0.112 0.000 1.090 70 F CA 1.139 59.201 58.000 0.104 0.000 1.293 70 F CB -1.053 38.127 39.000 0.299 0.000 1.013 70 F HN 0.191 nan 8.300 nan 0.000 0.486 71 K N 1.211 121.457 120.400 -0.256 0.000 2.032 71 K HA -0.057 4.275 4.320 0.020 0.000 0.209 71 K C 2.255 178.838 176.600 -0.028 0.000 1.048 71 K CA 2.470 58.713 56.287 -0.074 0.000 0.927 71 K CB -1.678 30.688 32.500 -0.224 0.000 0.712 71 K HN 0.562 nan 8.250 nan 0.000 0.441 72 K N 0.461 120.815 120.400 -0.077 0.000 2.097 72 K HA 0.360 4.691 4.320 0.020 0.000 0.205 72 K C 2.680 179.288 176.600 0.012 0.000 1.050 72 K CA 1.625 57.892 56.287 -0.035 0.000 0.938 72 K CB -1.164 31.302 32.500 -0.057 0.000 0.718 72 K HN 0.770 nan 8.250 nan 0.000 0.442 73 A N 0.685 123.520 122.820 0.024 0.000 1.908 73 A HA -0.010 4.321 4.320 0.020 0.000 0.218 73 A C 2.595 180.260 177.584 0.134 0.000 1.181 73 A CA 1.871 53.937 52.037 0.048 0.000 0.627 73 A CB -0.557 18.428 19.000 -0.026 0.000 0.818 73 A HN 0.299 nan 8.150 nan 0.000 0.445 74 V N -0.127 119.890 119.914 0.171 0.000 2.270 74 V HA -0.256 3.876 4.120 0.020 0.000 0.245 74 V C 3.130 179.303 176.094 0.132 0.000 1.043 74 V CA 2.099 64.486 62.300 0.145 0.000 1.014 74 V CB -1.368 30.439 31.823 -0.027 0.000 0.645 74 V HN 0.661 nan 8.190 nan 0.000 0.447 75 L N -0.493 120.773 121.223 0.071 0.000 2.089 75 L HA -0.244 4.108 4.340 0.020 0.000 0.213 75 L C 1.860 178.784 176.870 0.089 0.000 1.079 75 L CA 2.904 57.783 54.840 0.066 0.000 0.758 75 L CB -1.419 40.659 42.059 0.031 0.000 0.891 75 L HN 0.475 nan 8.230 nan 0.000 0.433 76 D N -0.512 119.940 120.400 0.088 0.000 2.427 76 D HA 0.313 4.965 4.640 0.020 0.000 0.224 76 D C 0.458 176.819 176.300 0.101 0.000 1.157 76 D CA 0.903 54.949 54.000 0.077 0.000 0.828 76 D CB 0.187 41.015 40.800 0.046 0.000 0.974 76 D HN 0.800 nan 8.370 nan 0.000 0.498 77 S N -1.148 114.648 115.700 0.160 0.000 2.618 77 S HA 0.416 4.897 4.470 0.020 0.000 0.277 77 S C 0.077 174.757 174.600 0.133 0.000 1.138 77 S CA -0.794 57.499 58.200 0.156 0.000 0.844 77 S CB 2.614 65.929 63.200 0.193 0.000 1.127 77 S HN -0.241 nan 8.310 nan 0.000 0.474 78 D N -0.194 120.208 120.400 0.003 0.000 2.388 78 D HA 0.244 4.896 4.640 0.020 0.000 0.208 78 D C 0.021 176.061 176.300 -0.432 0.000 1.035 78 D CA 0.561 54.471 54.000 -0.150 0.000 0.875 78 D CB 1.096 41.864 40.800 -0.053 0.000 0.984 78 D HN 0.322 nan 8.370 nan 0.000 0.508 79 V N 0.301 120.057 119.914 -0.264 0.000 2.808 79 V HA 0.435 4.567 4.120 0.020 0.000 0.308 79 V C -1.419 174.685 176.094 0.016 0.000 1.099 79 V CA -0.436 61.718 62.300 -0.244 0.000 0.920 79 V CB 2.286 34.033 31.823 -0.126 0.000 1.014 79 V HN -0.145 nan 8.190 nan 0.000 0.425 80 S N 6.358 122.110 115.700 0.087 0.000 2.498 80 S HA 0.664 5.146 4.470 0.020 0.000 0.317 80 S C -0.923 173.757 174.600 0.134 0.000 1.090 80 S CA -0.227 58.158 58.200 0.308 0.000 1.089 80 S CB 0.973 64.444 63.200 0.452 0.000 0.997 80 S HN 0.536 nan 8.310 nan 0.000 0.470 81 F N 2.597 122.671 119.950 0.207 0.000 2.404 81 F HA 0.462 5.000 4.527 0.019 0.000 0.345 81 F C 0.448 176.362 175.800 0.190 0.000 1.110 81 F CA -0.690 57.402 58.000 0.153 0.000 1.130 81 F CB 0.637 39.708 39.000 0.118 0.000 1.129 81 F HN 0.381 nan 8.300 nan 0.000 0.500 82 I N 3.921 124.638 120.570 0.246 0.000 2.304 82 I HA 0.152 4.334 4.170 0.020 0.000 0.291 82 I C -0.400 175.829 176.117 0.187 0.000 1.018 82 I CA -0.026 61.383 61.300 0.181 0.000 1.260 82 I CB 0.679 38.709 38.000 0.051 0.000 1.390 82 I HN 0.663 nan 8.210 nan 0.000 0.475 83 C N 5.962 125.375 119.300 0.188 0.000 2.969 83 C HA 0.212 4.683 4.460 0.020 0.000 0.260 83 C C 0.762 175.805 174.990 0.088 0.000 1.618 83 C CA -0.611 58.486 59.018 0.131 0.000 1.774 83 C CB -0.996 26.818 27.740 0.122 0.000 3.063 83 C HN 0.630 nan 8.230 nan 0.000 0.506 84 V N 0.205 120.171 119.914 0.086 0.000 3.214 84 V HA 0.829 4.961 4.120 0.020 0.000 0.306 84 V C 0.790 176.888 176.094 0.006 0.000 1.078 84 V CA 0.163 62.482 62.300 0.032 0.000 1.077 84 V CB 0.148 32.008 31.823 0.063 0.000 1.121 84 V HN 0.404 nan 8.190 nan 0.000 0.468 85 G N 0.845 109.587 108.800 -0.097 0.000 2.483 85 G HA2 0.496 4.468 3.960 0.020 0.000 0.248 85 G HA3 0.496 4.468 3.960 0.020 0.000 0.248 85 G C 0.192 175.152 174.900 0.100 0.000 1.248 85 G CA 0.255 45.323 45.100 -0.054 0.000 0.838 85 G HN 1.626 nan 8.290 nan 0.000 0.566 86 T N 0.152 114.769 114.554 0.105 0.000 3.410 86 T HA 0.507 4.868 4.350 0.020 0.000 0.328 86 T C -2.336 172.436 174.700 0.119 0.000 1.567 86 T CA -1.302 60.881 62.100 0.139 0.000 1.626 86 T CB 1.413 70.346 68.868 0.108 0.000 0.939 86 T HN 0.432 nan 8.240 nan 0.000 0.656 87 P HA 0.476 nan 4.420 nan 0.000 0.279 87 P C -0.225 177.132 177.300 0.096 0.000 1.276 87 P CA -0.449 62.716 63.100 0.109 0.000 0.801 87 P CB 0.754 32.535 31.700 0.135 0.000 1.127 88 S N -0.154 115.591 115.700 0.075 0.000 2.565 88 S HA 0.184 4.666 4.470 0.020 0.000 0.276 88 S C 0.477 175.109 174.600 0.053 0.000 1.326 88 S CA -0.598 57.640 58.200 0.063 0.000 1.045 88 S CB 0.263 63.495 63.200 0.053 0.000 0.918 88 S HN 0.258 nan 8.310 nan 0.000 0.505 89 K N 1.640 122.065 120.400 0.042 0.000 2.155 89 K HA 0.323 4.655 4.320 0.020 0.000 0.237 89 K C 1.770 178.386 176.600 0.026 0.000 1.040 89 K CA -0.436 55.868 56.287 0.028 0.000 0.912 89 K CB 0.049 32.559 32.500 0.018 0.000 1.137 89 K HN 0.534 nan 8.250 nan 0.000 0.498 90 K N 1.151 121.562 120.400 0.019 0.000 2.103 90 K HA -0.176 4.156 4.320 0.020 0.000 0.207 90 K C 1.382 177.992 176.600 0.017 0.000 1.048 90 K CA 2.337 58.634 56.287 0.017 0.000 0.930 90 K CB -1.159 31.348 32.500 0.013 0.000 0.716 90 K HN 0.780 nan 8.250 nan 0.000 0.444 91 N N -0.988 117.721 118.700 0.015 0.000 2.461 91 N HA 0.159 4.911 4.740 0.020 0.000 0.188 91 N C 1.305 176.826 175.510 0.018 0.000 1.134 91 N CA 1.113 54.171 53.050 0.014 0.000 0.878 91 N CB 0.240 38.733 38.487 0.009 0.000 0.972 91 N HN 0.740 nan 8.380 nan 0.000 0.456 92 G N -0.647 108.168 108.800 0.024 0.000 2.241 92 G HA2 -0.302 3.670 3.960 0.020 0.000 0.244 92 G HA3 -0.302 3.670 3.960 0.020 0.000 0.244 92 G C -0.211 174.711 174.900 0.037 0.000 0.998 92 G CA 0.220 45.339 45.100 0.032 0.000 0.621 92 G HN 0.659 nan 8.290 nan 0.000 0.519 93 D N 0.434 120.850 120.400 0.028 0.000 2.360 93 D HA 0.449 5.100 4.640 0.020 0.000 0.242 93 D C 1.043 177.368 176.300 0.042 0.000 1.184 93 D CA -0.220 53.796 54.000 0.027 0.000 0.930 93 D CB 0.728 41.536 40.800 0.013 0.000 1.161 93 D HN 0.791 nan 8.370 nan 0.000 0.447 94 L N 1.222 122.475 121.223 0.050 0.000 2.349 94 L HA 0.334 4.686 4.340 0.020 0.000 0.275 94 L C -0.204 176.697 176.870 0.052 0.000 1.115 94 L CA -0.539 54.343 54.840 0.070 0.000 0.820 94 L CB 1.054 43.174 42.059 0.103 0.000 1.135 94 L HN 0.168 nan 8.230 nan 0.000 0.445 95 D N 4.088 124.524 120.400 0.060 0.000 2.365 95 D HA 0.138 4.789 4.640 0.020 0.000 0.237 95 D C 0.401 176.726 176.300 0.040 0.000 1.190 95 D CA -0.196 53.824 54.000 0.034 0.000 0.867 95 D CB 1.277 42.098 40.800 0.035 0.000 1.050 95 D HN 0.570 nan 8.370 nan 0.000 0.491 96 L N 3.979 125.208 121.223 0.010 0.000 2.591 96 L HA 0.245 4.596 4.340 0.020 0.000 0.228 96 L C 2.263 179.118 176.870 -0.026 0.000 1.133 96 L CA 0.347 55.197 54.840 0.016 0.000 0.880 96 L CB -0.444 41.620 42.059 0.008 0.000 1.033 96 L HN 0.614 nan 8.230 nan 0.000 0.450 97 G N -0.552 108.181 108.800 -0.111 0.000 2.529 97 G HA2 -0.363 3.609 3.960 0.020 0.000 0.219 97 G HA3 -0.363 3.609 3.960 0.020 0.000 0.219 97 G C 1.414 176.187 174.900 -0.211 0.000 1.177 97 G CA 1.235 46.197 45.100 -0.230 0.000 0.773 97 G HN 0.381 nan 8.290 nan 0.000 0.573 98 Y N 0.400 120.700 120.300 0.000 0.000 2.263 98 Y HA 0.073 4.641 4.550 0.030 0.000 0.292 98 Y C 2.860 178.749 175.900 -0.017 0.000 1.130 98 Y CA 0.247 58.346 58.100 -0.002 0.000 1.179 98 Y CB -0.241 38.230 38.460 0.018 0.000 0.998 98 Y HN 0.076 nan 8.280 nan 0.000 0.532 99 I N 0.503 121.154 120.570 0.136 0.000 2.163 99 I HA -0.280 3.901 4.170 0.020 0.000 0.243 99 I C 2.017 178.128 176.117 -0.009 0.000 1.085 99 I CA 1.739 63.072 61.300 0.055 0.000 1.347 99 I CB -0.981 37.049 38.000 0.050 0.000 1.044 99 I HN 0.383 nan 8.210 nan 0.000 0.408 100 E N 0.273 120.461 120.200 -0.021 0.000 2.085 100 E HA -0.234 4.128 4.350 0.020 0.000 0.194 100 E C 2.104 178.656 176.600 -0.078 0.000 0.994 100 E CA 2.090 58.459 56.400 -0.052 0.000 0.801 100 E CB -0.212 29.457 29.700 -0.052 0.000 0.743 100 E HN 0.591 nan 8.360 nan 0.000 0.453 101 T N -0.719 113.793 114.554 -0.071 0.000 2.777 101 T HA -0.095 4.267 4.350 0.020 0.000 0.266 101 T C 2.101 176.701 174.700 -0.167 0.000 1.040 101 T CA 1.128 63.168 62.100 -0.100 0.000 1.141 101 T CB -0.401 68.428 68.868 -0.064 0.000 0.868 101 T HN -0.019 nan 8.240 nan 0.000 0.444 102 V N 0.941 120.769 119.914 -0.142 0.000 2.407 102 V HA -0.142 3.990 4.120 0.020 0.000 0.248 102 V C 3.153 179.048 176.094 -0.331 0.000 1.055 102 V CA 1.563 63.709 62.300 -0.258 0.000 1.049 102 V CB -1.029 30.674 31.823 -0.200 0.000 0.662 102 V HN 0.676 nan 8.190 nan 0.000 0.455 103 C N -0.454 118.713 119.300 -0.221 0.000 2.425 103 C HA -0.121 4.351 4.460 0.020 0.000 0.277 103 C C 2.924 177.785 174.990 -0.214 0.000 1.280 103 C CA 0.887 59.781 59.018 -0.208 0.000 1.744 103 C CB -1.093 26.570 27.740 -0.127 0.000 1.989 103 C HN 0.501 nan 8.230 nan 0.000 0.491 104 R N 0.616 121.003 120.500 -0.188 0.000 2.062 104 R HA -0.120 4.232 4.340 0.020 0.000 0.231 104 R C 2.189 178.361 176.300 -0.212 0.000 1.136 104 R CA 1.429 57.429 56.100 -0.166 0.000 0.948 104 R CB -0.374 29.847 30.300 -0.131 0.000 0.845 104 R HN 0.645 nan 8.270 nan 0.000 0.430 105 E N 0.504 120.503 120.200 -0.335 0.000 2.070 105 E HA -0.228 4.134 4.350 0.020 0.000 0.197 105 E C 2.055 178.490 176.600 -0.275 0.000 1.004 105 E CA 1.426 57.521 56.400 -0.508 0.000 0.805 105 E CB -0.177 28.887 29.700 -1.059 0.000 0.744 105 E HN 0.340 nan 8.360 nan 0.000 0.451 106 I N 0.718 121.082 120.570 -0.344 0.000 2.226 106 I HA -0.187 3.995 4.170 0.020 0.000 0.245 106 I C 2.591 178.548 176.117 -0.266 0.000 1.100 106 I CA 1.103 62.214 61.300 -0.315 0.000 1.374 106 I CB -0.653 37.085 38.000 -0.437 0.000 1.057 106 I HN 0.180 nan 8.210 nan 0.000 0.413 107 G N 0.589 109.232 108.800 -0.262 0.000 2.491 107 G HA2 -0.351 3.621 3.960 0.020 0.000 0.218 107 G HA3 -0.351 3.621 3.960 0.020 0.000 0.218 107 G C 1.877 176.689 174.900 -0.148 0.000 1.180 107 G CA 1.390 46.346 45.100 -0.240 0.000 0.774 107 G HN 0.430 nan 8.290 nan 0.000 0.562 108 F N 0.959 120.857 119.950 -0.086 0.000 2.216 108 F HA 0.333 4.872 4.527 0.020 0.000 0.300 108 F C 3.010 178.808 175.800 -0.003 0.000 1.085 108 F CA 1.768 59.756 58.000 -0.020 0.000 1.326 108 F CB -1.063 37.958 39.000 0.035 0.000 1.027 108 F HN 0.491 nan 8.300 nan 0.000 0.497 109 A N 0.608 123.428 122.820 0.001 0.000 1.968 109 A HA 0.049 4.380 4.320 0.020 0.000 0.217 109 A C 2.126 179.668 177.584 -0.070 0.000 1.169 109 A CA 1.480 53.518 52.037 0.003 0.000 0.638 109 A CB -0.945 18.086 19.000 0.053 0.000 0.812 109 A HN 1.101 nan 8.150 nan 0.000 0.446 110 I N -3.316 117.175 120.570 -0.132 0.000 3.578 110 I HA 0.133 4.315 4.170 0.020 0.000 0.295 110 I C 2.022 178.108 176.117 -0.052 0.000 1.280 110 I CA 0.862 62.091 61.300 -0.118 0.000 1.347 110 I CB -0.219 37.671 38.000 -0.183 0.000 1.051 110 I HN 0.237 nan 8.210 nan 0.000 0.460 111 R N 1.986 122.458 120.500 -0.047 0.000 2.091 111 R HA -0.180 4.172 4.340 0.020 0.000 0.238 111 R C 2.222 178.522 176.300 0.001 0.000 1.136 111 R CA 2.388 58.478 56.100 -0.016 0.000 0.959 111 R CB -0.256 30.036 30.300 -0.014 0.000 0.856 111 R HN 0.604 nan 8.270 nan 0.000 0.437 112 E N 1.032 121.231 120.200 -0.001 0.000 2.400 112 E HA 0.017 4.378 4.350 0.020 0.000 0.195 112 E C 0.408 177.015 176.600 0.012 0.000 1.012 112 E CA 0.327 56.731 56.400 0.007 0.000 0.875 112 E CB -0.027 nan 29.700 nan 0.000 0.859 112 E HN 0.357 nan 8.360 nan 0.000 0.498 113 K N 0.351 120.758 120.400 0.011 0.000 2.297 113 K HA 0.300 4.632 4.320 0.020 0.000 0.286 113 K C 0.526 177.151 176.600 0.043 0.000 1.053 113 K CA 0.161 56.465 56.287 0.028 0.000 0.940 113 K CB 1.011 33.528 32.500 0.028 0.000 1.019 113 K HN 0.093 nan 8.250 nan 0.000 0.475 114 S N 2.780 118.507 115.700 0.045 0.000 2.439 114 S HA -0.001 4.481 4.470 0.020 0.000 0.224 114 S C -0.370 174.266 174.600 0.060 0.000 1.029 114 S CA 0.348 58.577 58.200 0.048 0.000 0.946 114 S CB 0.049 63.271 63.200 0.037 0.000 0.797 114 S HN 0.646 nan 8.310 nan 0.000 0.504 115 E N 1.644 121.884 120.200 0.067 0.000 2.398 115 E HA 0.166 4.528 4.350 0.020 0.000 0.263 115 E C 0.123 176.784 176.600 0.102 0.000 1.046 115 E CA -0.019 56.425 56.400 0.074 0.000 0.908 115 E CB 0.312 30.055 29.700 0.072 0.000 0.963 115 E HN 0.131 nan 8.360 nan 0.000 0.431 116 R N 2.100 122.654 120.500 0.090 0.000 2.404 116 R HA 0.044 4.396 4.340 0.020 0.000 0.315 116 R C -0.675 175.705 176.300 0.133 0.000 1.032 116 R CA 0.128 56.295 56.100 0.112 0.000 0.992 116 R CB -0.007 30.337 30.300 0.072 0.000 0.959 116 R HN 0.568 nan 8.270 nan 0.000 0.428 117 H N 1.465 120.591 119.070 0.093 0.000 2.496 117 H HA 0.395 4.963 4.556 0.019 0.000 0.342 117 H C -0.827 174.563 175.328 0.105 0.000 1.170 117 H CA -0.069 56.026 56.048 0.078 0.000 1.274 117 H CB 1.618 31.407 29.762 0.045 0.000 1.538 117 H HN 0.541 nan 8.280 nan 0.000 0.542 118 T N 3.219 117.646 114.554 -0.212 0.000 2.848 118 T HA 0.408 4.770 4.350 0.020 0.000 0.285 118 T C -1.137 173.554 174.700 -0.016 0.000 0.995 118 T CA -0.710 61.361 62.100 -0.048 0.000 0.970 118 T CB 1.068 69.860 68.868 -0.127 0.000 0.976 118 T HN 0.322 nan 8.240 nan 0.000 0.441 119 V N 3.708 123.662 119.914 0.066 0.000 2.448 119 V HA 0.574 4.706 4.120 0.020 0.000 0.295 119 V C -0.422 175.622 176.094 -0.084 0.000 1.025 119 V CA -0.735 61.570 62.300 0.009 0.000 0.859 119 V CB 1.743 33.591 31.823 0.042 0.000 0.988 119 V HN 0.713 nan 8.190 nan 0.000 0.431 120 V N 5.337 125.117 119.914 -0.223 0.000 2.487 120 V HA 0.416 4.548 4.120 0.020 0.000 0.298 120 V C -0.142 175.883 176.094 -0.116 0.000 1.028 120 V CA -0.738 61.408 62.300 -0.257 0.000 0.860 120 V CB 2.034 33.485 31.823 -0.619 0.000 0.991 120 V HN 0.606 nan 8.190 nan 0.000 0.427 121 V N 6.315 126.216 119.914 -0.021 0.000 2.389 121 V HA 0.345 4.477 4.120 0.020 0.000 0.264 121 V C 1.186 177.328 176.094 0.081 0.000 1.049 121 V CA -0.209 62.114 62.300 0.037 0.000 0.932 121 V CB 0.694 32.536 31.823 0.032 0.000 1.011 121 V HN 0.822 nan 8.190 nan 0.000 0.475 122 R N 1.636 122.220 120.500 0.139 0.000 2.206 122 R HA 0.144 4.496 4.340 0.020 0.000 0.198 122 R C 0.839 177.171 176.300 0.053 0.000 0.986 122 R CA 0.017 56.198 56.100 0.136 0.000 1.029 122 R CB 0.353 30.791 30.300 0.231 0.000 0.966 122 R HN 0.609 nan 8.270 nan 0.000 0.487 123 S N 1.506 117.244 115.700 0.063 0.000 2.552 123 S HA -0.000 4.481 4.470 0.020 0.000 0.289 123 S C 0.146 174.753 174.600 0.013 0.000 1.304 123 S CA 0.381 58.604 58.200 0.037 0.000 1.063 123 S CB 1.081 64.316 63.200 0.058 0.000 0.848 123 S HN 0.086 nan 8.310 nan 0.000 0.499 124 T N 3.895 118.434 114.554 -0.025 0.000 2.769 124 T HA 0.382 4.744 4.350 0.020 0.000 0.293 124 T C 0.149 174.886 174.700 0.062 0.000 0.931 124 T CA -0.331 61.733 62.100 -0.060 0.000 1.139 124 T CB -0.356 68.392 68.868 -0.200 0.000 0.881 124 T HN 0.526 nan 8.240 nan 0.000 0.532 125 V N 2.388 122.400 119.914 0.162 0.000 2.962 125 V HA 0.646 4.778 4.120 0.020 0.000 0.313 125 V C -0.395 175.907 176.094 0.347 0.000 1.099 125 V CA -1.520 60.918 62.300 0.231 0.000 0.971 125 V CB 1.522 33.419 31.823 0.123 0.000 1.028 125 V HN 0.418 nan 8.190 nan 0.000 0.430 126 L N 3.241 124.576 121.223 0.187 0.000 2.499 126 L HA 0.394 4.746 4.340 0.020 0.000 0.281 126 L C -2.086 174.771 176.870 -0.022 0.000 1.234 126 L CA -1.336 53.448 54.840 -0.095 0.000 0.839 126 L CB -0.408 41.554 42.059 -0.163 0.000 1.104 126 L HN 0.586 nan 8.230 nan 0.000 0.500 127 P HA 0.173 nan 4.420 nan 0.000 0.264 127 P C 0.615 177.907 177.300 -0.014 0.000 1.183 127 P CA 1.103 64.194 63.100 -0.014 0.000 0.763 127 P CB 0.513 32.195 31.700 -0.030 0.000 0.807 128 G N 1.966 110.769 108.800 0.006 0.000 2.234 128 G HA2 -0.292 3.680 3.960 0.020 0.000 0.235 128 G HA3 -0.292 3.680 3.960 0.020 0.000 0.235 128 G C 1.253 176.159 174.900 0.010 0.000 0.997 128 G CA 0.525 45.628 45.100 0.004 0.000 0.623 128 G HN 0.455 nan 8.290 nan 0.000 0.514 129 T N 0.843 115.408 114.554 0.018 0.000 2.708 129 T HA -0.042 4.319 4.350 0.020 0.000 0.266 129 T C 2.503 177.218 174.700 0.026 0.000 1.037 129 T CA 1.939 64.053 62.100 0.024 0.000 1.146 129 T CB -0.217 68.675 68.868 0.040 0.000 0.865 129 T HN 0.309 nan 8.240 nan 0.000 0.435 130 V N 2.583 122.515 119.914 0.030 0.000 2.358 130 V HA -0.150 3.982 4.120 0.020 0.000 0.246 130 V C 2.339 178.450 176.094 0.028 0.000 1.047 130 V CA 1.483 63.802 62.300 0.032 0.000 1.035 130 V CB -0.588 31.255 31.823 0.034 0.000 0.658 130 V HN 0.450 nan 8.190 nan 0.000 0.452 131 N N 0.959 119.671 118.700 0.021 0.000 2.244 131 N HA -0.093 4.659 4.740 0.020 0.000 0.183 131 N C 1.389 176.908 175.510 0.015 0.000 1.016 131 N CA 1.248 54.308 53.050 0.016 0.000 0.866 131 N CB -0.370 38.122 38.487 0.010 0.000 0.980 131 N HN 0.518 nan 8.380 nan 0.000 0.430 132 N N -0.578 118.130 118.700 0.013 0.000 2.250 132 N HA 0.113 4.864 4.740 0.020 0.000 0.190 132 N C 1.136 176.652 175.510 0.009 0.000 1.116 132 N CA 0.172 53.228 53.050 0.009 0.000 0.881 132 N CB 1.072 39.562 38.487 0.004 0.000 1.006 132 N HN 0.060 nan 8.380 nan 0.000 0.491 133 V N -0.540 119.381 119.914 0.012 0.000 3.054 133 V HA 0.096 4.227 4.120 0.020 0.000 0.227 133 V C 2.139 178.238 176.094 0.009 0.000 1.252 133 V CA 0.228 62.533 62.300 0.007 0.000 1.279 133 V CB -0.055 31.771 31.823 0.006 0.000 1.118 133 V HN -0.162 nan 8.190 nan 0.000 0.504 134 V N 0.724 120.647 119.914 0.016 0.000 2.237 134 V HA -0.255 3.877 4.120 0.020 0.000 0.245 134 V C 2.252 178.371 176.094 0.043 0.000 1.046 134 V CA 2.579 64.889 62.300 0.016 0.000 1.007 134 V CB -0.436 31.401 31.823 0.024 0.000 0.638 134 V HN 0.413 nan 8.190 nan 0.000 0.445 135 I N -0.006 120.606 120.570 0.070 0.000 2.142 135 I HA -0.165 4.017 4.170 0.020 0.000 0.240 135 I C -0.086 176.095 176.117 0.107 0.000 1.078 135 I CA 1.801 63.174 61.300 0.122 0.000 1.343 135 I CB -1.485 36.565 38.000 0.084 0.000 1.046 135 I HN 0.358 nan 8.210 nan 0.000 0.405 136 P HA -0.176 nan 4.420 nan 0.000 0.216 136 P C 1.953 179.272 177.300 0.030 0.000 1.153 136 P CA 1.531 64.656 63.100 0.042 0.000 0.858 136 P CB 0.014 31.727 31.700 0.022 0.000 0.789 137 L N -1.434 119.796 121.223 0.012 0.000 2.027 137 L HA -0.138 4.214 4.340 0.020 0.000 0.206 137 L C 2.450 179.297 176.870 -0.038 0.000 1.074 137 L CA 1.395 56.224 54.840 -0.018 0.000 0.745 137 L CB -0.678 41.358 42.059 -0.038 0.000 0.898 137 L HN -0.078 nan 8.230 nan 0.000 0.433 138 I N -0.536 120.010 120.570 -0.040 0.000 2.252 138 I HA -0.262 3.920 4.170 0.020 0.000 0.245 138 I C 2.403 178.472 176.117 -0.080 0.000 1.102 138 I CA 1.233 62.449 61.300 -0.141 0.000 1.385 138 I CB -0.281 37.564 38.000 -0.258 0.000 1.064 138 I HN 0.309 nan 8.210 nan 0.000 0.414 139 E N 0.908 121.173 120.200 0.107 0.000 2.077 139 E HA -0.236 4.125 4.350 0.020 0.000 0.193 139 E C 2.056 178.697 176.600 0.069 0.000 0.989 139 E CA 1.607 58.112 56.400 0.175 0.000 0.800 139 E CB -0.308 29.499 29.700 0.178 0.000 0.746 139 E HN 0.673 nan 8.360 nan 0.000 0.452 140 D N 0.277 120.696 120.400 0.033 0.000 2.117 140 D HA -0.129 4.523 4.640 0.020 0.000 0.198 140 D C 2.031 178.327 176.300 -0.006 0.000 0.982 140 D CA 1.304 55.312 54.000 0.012 0.000 0.828 140 D CB -0.875 39.927 40.800 0.003 0.000 0.967 140 D HN 0.206 nan 8.370 nan 0.000 0.464 141 C N 0.595 119.876 119.300 -0.031 0.000 2.485 141 C HA 0.170 4.642 4.460 0.020 0.000 0.277 141 C C 3.195 178.158 174.990 -0.045 0.000 1.376 141 C CA 1.404 60.395 59.018 -0.044 0.000 1.759 141 C CB -0.223 27.474 27.740 -0.072 0.000 1.970 141 C HN 0.671 nan 8.230 nan 0.000 0.509 142 S N -0.182 115.484 115.700 -0.057 0.000 2.470 142 S HA 0.277 4.758 4.470 0.020 0.000 0.222 142 S C 1.630 176.234 174.600 0.006 0.000 1.024 142 S CA 1.191 59.360 58.200 -0.051 0.000 0.931 142 S CB -0.346 62.783 63.200 -0.118 0.000 0.791 142 S HN 1.033 nan 8.310 nan 0.000 0.513 143 G N 1.228 110.045 108.800 0.029 0.000 2.153 143 G HA2 -0.250 3.721 3.960 0.020 0.000 0.252 143 G HA3 -0.250 3.721 3.960 0.020 0.000 0.252 143 G C -0.096 174.848 174.900 0.074 0.000 0.994 143 G CA 0.636 45.762 45.100 0.044 0.000 0.698 143 G HN 0.657 nan 8.290 nan 0.000 0.521 144 K N -0.549 119.929 120.400 0.130 0.000 2.352 144 K HA 0.812 5.144 4.320 0.020 0.000 0.240 144 K C 0.083 176.825 176.600 0.236 0.000 1.017 144 K CA -0.283 56.113 56.287 0.181 0.000 0.851 144 K CB 1.322 33.966 32.500 0.240 0.000 1.261 144 K HN 0.358 nan 8.250 nan 0.000 0.451 145 K N 0.572 121.037 120.400 0.108 0.000 2.159 145 K HA 0.631 4.963 4.320 0.020 0.000 0.266 145 K C -0.300 176.055 176.600 -0.408 0.000 0.975 145 K CA -0.527 55.735 56.287 -0.042 0.000 0.865 145 K CB 1.272 33.738 32.500 -0.057 0.000 1.087 145 K HN 0.724 nan 8.250 nan 0.000 0.446 146 A N 0.658 123.140 122.820 -0.563 0.000 2.498 146 A HA 0.546 4.877 4.320 0.020 0.000 0.239 146 A C 1.779 179.011 177.584 -0.587 0.000 1.068 146 A CA 1.175 52.599 52.037 -1.022 0.000 0.766 146 A CB -0.676 18.053 19.000 -0.451 0.000 1.003 146 A HN 2.459 nan 8.150 nan 0.000 0.497 147 G N 0.899 109.358 108.800 -0.569 0.000 2.900 147 G HA2 -0.323 3.649 3.960 0.020 0.000 0.223 147 G HA3 -0.323 3.649 3.960 0.020 0.000 0.223 147 G C 1.179 175.954 174.900 -0.208 0.000 1.293 147 G CA 0.880 45.815 45.100 -0.275 0.000 0.792 147 G HN 1.280 nan 8.290 nan 0.000 0.527 148 V N 1.331 121.121 119.914 -0.207 0.000 2.239 148 V HA -0.004 4.128 4.120 0.020 0.000 0.242 148 V C 2.404 178.445 176.094 -0.088 0.000 1.038 148 V CA 2.733 64.961 62.300 -0.119 0.000 1.002 148 V CB -0.480 31.288 31.823 -0.091 0.000 0.641 148 V HN 0.482 nan 8.190 nan 0.000 0.449 149 D N -0.552 119.789 120.400 -0.098 0.000 2.249 149 D HA 0.094 4.746 4.640 0.020 0.000 0.205 149 D C 0.309 176.701 176.300 0.154 0.000 0.962 149 D CA 0.743 54.767 54.000 0.040 0.000 0.860 149 D CB 0.274 41.145 40.800 0.118 0.000 0.955 149 D HN 0.549 nan 8.370 nan 0.000 0.505 150 F N -0.952 119.010 119.950 0.020 0.000 2.588 150 F HA 0.685 5.224 4.527 0.020 0.000 0.310 150 F C 0.150 175.956 175.800 0.011 0.000 1.082 150 F CA -1.664 56.354 58.000 0.031 0.000 0.929 150 F CB 1.059 40.089 39.000 0.050 0.000 1.254 150 F HN -0.224 nan 8.300 nan 0.000 0.455 151 G N 1.200 110.092 108.800 0.152 0.000 2.467 151 G HA2 0.540 4.512 3.960 0.020 0.000 0.257 151 G HA3 0.540 4.512 3.960 0.020 0.000 0.257 151 G C -1.497 173.473 174.900 0.117 0.000 1.227 151 G CA -0.672 44.455 45.100 0.044 0.000 0.835 151 G HN 0.741 nan 8.290 nan 0.000 0.556 152 V N 0.863 120.794 119.914 0.028 0.000 2.733 152 V HA 0.898 5.029 4.120 0.020 0.000 0.306 152 V C 0.479 176.577 176.094 0.007 0.000 1.084 152 V CA 0.013 62.347 62.300 0.057 0.000 0.905 152 V CB 1.603 33.464 31.823 0.063 0.000 1.010 152 V HN 1.267 nan 8.190 nan 0.000 0.424 153 G N 1.799 110.598 108.800 -0.001 0.000 2.645 153 G HA2 0.806 4.778 3.960 0.020 0.000 0.292 153 G HA3 0.806 4.778 3.960 0.020 0.000 0.292 153 G C -0.809 174.092 174.900 0.001 0.000 1.415 153 G CA 0.041 45.140 45.100 -0.002 0.000 0.785 153 G HN 0.890 nan 8.290 nan 0.000 0.483 154 T N -1.833 112.734 114.554 0.020 0.000 2.907 154 T HA 0.687 5.049 4.350 0.020 0.000 0.292 154 T C -0.634 174.098 174.700 0.053 0.000 1.043 154 T CA -0.882 61.237 62.100 0.032 0.000 1.003 154 T CB 2.170 71.060 68.868 0.036 0.000 1.084 154 T HN 0.717 nan 8.240 nan 0.000 0.483 155 N N 2.162 120.904 118.700 0.069 0.000 2.751 155 N HA 0.262 5.013 4.740 0.020 0.000 0.234 155 N C -3.147 172.372 175.510 0.015 0.000 1.403 155 N CA -1.227 51.881 53.050 0.096 0.000 0.747 155 N CB 1.488 40.125 38.487 0.250 0.000 1.326 155 N HN 0.332 nan 8.380 nan 0.000 0.532 156 P HA 0.003 nan 4.420 nan 0.000 0.269 156 P C -0.628 176.351 177.300 -0.535 0.000 1.209 156 P CA 0.301 63.219 63.100 -0.303 0.000 0.776 156 P CB 0.707 32.175 31.700 -0.385 0.000 0.876 157 E N 2.477 122.371 120.200 -0.510 0.000 2.231 157 E HA 0.171 4.533 4.350 0.020 0.000 0.277 157 E C -0.971 175.241 176.600 -0.646 0.000 0.999 157 E CA -0.341 55.808 56.400 -0.418 0.000 0.827 157 E CB 0.441 30.050 29.700 -0.150 0.000 1.101 157 E HN 0.299 nan 8.360 nan 0.000 0.393 158 F N 2.543 122.487 119.950 -0.011 0.000 2.724 158 F HA 0.279 4.819 4.527 0.022 0.000 0.310 158 F C 0.260 176.089 175.800 0.048 0.000 1.107 158 F CA -0.412 57.601 58.000 0.021 0.000 1.218 158 F CB 0.362 39.371 39.000 0.015 0.000 1.042 158 F HN 0.226 nan 8.300 nan 0.000 0.540 159 L N 1.531 122.844 121.223 0.150 0.000 2.456 159 L HA 0.266 4.618 4.340 0.020 0.000 0.272 159 L C 0.390 177.331 176.870 0.117 0.000 1.189 159 L CA 0.089 55.012 54.840 0.138 0.000 0.846 159 L CB 0.364 42.501 42.059 0.130 0.000 1.111 159 L HN 0.069 nan 8.230 nan 0.000 0.475 160 R N 1.963 122.528 120.500 0.108 0.000 2.393 160 R HA 0.319 4.671 4.340 0.020 0.000 0.310 160 R C -0.606 175.735 176.300 0.068 0.000 0.968 160 R CA -0.786 55.360 56.100 0.078 0.000 0.867 160 R CB 1.450 31.789 30.300 0.065 0.000 1.124 160 R HN 0.549 nan 8.270 nan 0.000 0.450 161 E N 1.006 121.231 120.200 0.041 0.000 2.413 161 E HA -0.079 4.283 4.350 0.020 0.000 0.263 161 E C 0.291 176.920 176.600 0.048 0.000 1.015 161 E CA 1.000 57.428 56.400 0.047 0.000 0.916 161 E CB 0.624 30.303 29.700 -0.035 0.000 0.947 161 E HN 0.856 nan 8.360 nan 0.000 0.440 162 S N 0.468 116.211 115.700 0.072 0.000 2.044 162 S HA -0.213 4.269 4.470 0.020 0.000 0.248 162 S C 0.664 175.299 174.600 0.059 0.000 1.146 162 S CA 1.156 59.392 58.200 0.060 0.000 1.370 162 S CB -1.758 61.466 63.200 0.039 0.000 1.698 162 S HN 0.767 nan 8.310 nan 0.000 0.578 163 T N -1.901 112.694 114.554 0.068 0.000 3.516 163 T HA 0.821 5.183 4.350 0.020 0.000 0.300 163 T C 1.352 176.112 174.700 0.100 0.000 0.995 163 T CA 0.717 62.863 62.100 0.076 0.000 0.982 163 T CB 0.469 69.377 68.868 0.067 0.000 1.199 163 T HN 1.228 nan 8.240 nan 0.000 0.481 164 A N 1.628 124.509 122.820 0.101 0.000 1.933 164 A HA 0.176 4.508 4.320 0.020 0.000 0.218 164 A C 2.045 179.713 177.584 0.140 0.000 1.175 164 A CA 1.100 53.209 52.037 0.121 0.000 0.628 164 A CB -0.637 18.430 19.000 0.113 0.000 0.814 164 A HN 0.622 nan 8.150 nan 0.000 0.444 165 I N -0.265 120.369 120.570 0.107 0.000 2.286 165 I HA -0.203 3.979 4.170 0.020 0.000 0.245 165 I C 3.099 179.317 176.117 0.168 0.000 1.104 165 I CA 1.508 62.868 61.300 0.101 0.000 1.397 165 I CB -0.296 37.731 38.000 0.046 0.000 1.072 165 I HN 0.428 nan 8.210 nan 0.000 0.417 166 K N 0.229 120.736 120.400 0.179 0.000 2.057 166 K HA -0.197 4.135 4.320 0.020 0.000 0.206 166 K C 1.651 178.420 176.600 0.283 0.000 1.050 166 K CA 1.939 58.383 56.287 0.263 0.000 0.935 166 K CB -0.961 31.661 32.500 0.204 0.000 0.715 166 K HN 0.285 nan 8.250 nan 0.000 0.439 167 D N -1.092 119.433 120.400 0.209 0.000 2.178 167 D HA -0.101 4.551 4.640 0.020 0.000 0.201 167 D C 1.722 178.130 176.300 0.180 0.000 0.980 167 D CA 1.109 55.222 54.000 0.187 0.000 0.842 167 D CB -0.302 40.592 40.800 0.156 0.000 0.948 167 D HN 0.594 nan 8.370 nan 0.000 0.472 168 Y N 1.734 122.075 120.300 0.069 0.000 2.200 168 Y HA -0.146 4.415 4.550 0.019 0.000 0.290 168 Y C 1.572 177.455 175.900 -0.027 0.000 1.137 168 Y CA 1.428 59.547 58.100 0.032 0.000 1.163 168 Y CB 0.055 38.529 38.460 0.023 0.000 0.988 168 Y HN -0.160 nan 8.280 nan 0.000 0.518 169 D N -0.805 119.698 120.400 0.172 0.000 2.269 169 D HA -0.072 4.580 4.640 0.020 0.000 0.208 169 D C -0.261 175.633 176.300 -0.677 0.000 0.963 169 D CA 1.175 55.044 54.000 -0.218 0.000 0.864 169 D CB -0.064 40.547 40.800 -0.316 0.000 0.936 169 D HN 0.265 nan 8.370 nan 0.000 0.505 170 F N 0.928 120.924 119.950 0.076 0.000 2.646 170 F HA 0.282 4.820 4.527 0.019 0.000 0.336 170 F C -2.235 173.574 175.800 0.016 0.000 1.437 170 F CA -1.941 56.082 58.000 0.039 0.000 1.142 170 F CB 1.256 40.280 39.000 0.040 0.000 1.530 170 F HN -0.257 nan 8.300 nan 0.000 0.591 171 P HA 0.351 nan 4.420 nan 0.000 0.279 171 P C -2.370 174.939 177.300 0.016 0.000 1.252 171 P CA -1.267 61.852 63.100 0.032 0.000 0.811 171 P CB 0.634 32.300 31.700 -0.057 0.000 1.035 175 V N 4.640 124.619 119.914 0.108 0.000 2.459 175 V HA 0.663 4.794 4.120 0.020 0.000 0.295 175 V C -0.325 175.822 176.094 0.088 0.000 1.029 175 V CA -0.711 61.670 62.300 0.135 0.000 0.874 175 V CB 1.650 33.644 31.823 0.284 0.000 0.985 175 V HN 0.777 nan 8.190 nan 0.000 0.438 176 I N 3.328 123.945 120.570 0.078 0.000 2.466 176 I HA 0.599 4.781 4.170 0.020 0.000 0.289 176 I C 0.593 176.748 176.117 0.062 0.000 1.026 176 I CA -0.388 60.959 61.300 0.079 0.000 1.078 176 I CB 2.090 40.144 38.000 0.090 0.000 1.249 176 I HN 0.726 nan 8.210 nan 0.000 0.429 177 G N 5.140 113.973 108.800 0.055 0.000 2.319 177 G HA2 0.555 4.527 3.960 0.020 0.000 0.308 177 G HA3 0.555 4.527 3.960 0.020 0.000 0.308 177 G C -0.766 174.152 174.900 0.030 0.000 1.117 177 G CA -0.266 44.859 45.100 0.042 0.000 0.903 177 G HN 0.713 nan 8.290 nan 0.000 0.436 178 E N 0.552 120.765 120.200 0.022 0.000 2.266 178 E HA 0.697 5.058 4.350 0.020 0.000 0.268 178 E C 0.176 176.776 176.600 -0.000 0.000 0.879 178 E CA -0.970 55.436 56.400 0.011 0.000 0.762 178 E CB 1.571 31.279 29.700 0.013 0.000 1.199 178 E HN 0.405 nan 8.360 nan 0.000 0.422 179 L N 2.032 123.248 121.223 -0.011 0.000 2.546 179 L HA 0.230 4.582 4.340 0.020 0.000 0.185 179 L C 0.957 177.808 176.870 -0.032 0.000 1.247 179 L CA 1.053 55.877 54.840 -0.025 0.000 0.848 179 L CB -1.126 40.909 42.059 -0.040 0.000 1.133 179 L HN 0.848 nan 8.230 nan 0.000 0.504 180 D N -0.325 120.050 120.400 -0.042 0.000 2.345 180 D HA 0.038 4.689 4.640 0.020 0.000 0.247 180 D C 0.590 176.876 176.300 -0.022 0.000 1.108 180 D CA -0.111 53.865 54.000 -0.040 0.000 0.894 180 D CB 2.120 42.886 40.800 -0.057 0.000 1.203 180 D HN 0.521 nan 8.370 nan 0.000 0.430 181 K N 1.527 121.917 120.400 -0.017 0.000 2.097 181 K HA -0.250 4.081 4.320 0.020 0.000 0.206 181 K C 1.832 178.431 176.600 -0.003 0.000 1.049 181 K CA 1.440 57.723 56.287 -0.007 0.000 0.933 181 K CB 0.115 32.612 32.500 -0.006 0.000 0.717 181 K HN 0.358 nan 8.250 nan 0.000 0.442 182 Q N -0.354 119.442 119.800 -0.008 0.000 2.096 182 Q HA -0.131 4.221 4.340 0.020 0.000 0.204 182 Q C 2.008 178.006 176.000 -0.004 0.000 0.982 182 Q CA 2.341 58.141 55.803 -0.004 0.000 0.850 182 Q CB -0.304 28.429 28.738 -0.007 0.000 0.901 182 Q HN 0.279 nan 8.270 nan 0.000 0.422 183 T N -0.090 114.458 114.554 -0.010 0.000 2.821 183 T HA -0.106 4.255 4.350 0.020 0.000 0.267 183 T C 1.829 176.531 174.700 0.004 0.000 1.046 183 T CA 1.185 63.277 62.100 -0.014 0.000 1.139 183 T CB -0.700 68.155 68.868 -0.022 0.000 0.871 183 T HN 0.581 nan 8.240 nan 0.000 0.454 184 G N 1.792 110.599 108.800 0.013 0.000 2.446 184 G HA2 -0.247 3.725 3.960 0.020 0.000 0.217 184 G HA3 -0.247 3.725 3.960 0.020 0.000 0.217 184 G C 1.297 176.222 174.900 0.041 0.000 1.168 184 G CA 1.025 46.144 45.100 0.032 0.000 0.771 184 G HN 0.379 nan 8.290 nan 0.000 0.551 185 D N 0.065 120.482 120.400 0.028 0.000 2.144 185 D HA -0.080 4.572 4.640 0.020 0.000 0.199 185 D C 2.398 178.718 176.300 0.034 0.000 0.984 185 D CA 0.387 54.405 54.000 0.031 0.000 0.834 185 D CB -0.303 40.509 40.800 0.020 0.000 0.955 185 D HN 0.315 nan 8.370 nan 0.000 0.465 186 L N 0.221 121.459 121.223 0.025 0.000 2.017 186 L HA -0.163 4.189 4.340 0.020 0.000 0.208 186 L C 2.250 179.141 176.870 0.036 0.000 1.073 186 L CA 1.119 55.973 54.840 0.023 0.000 0.745 186 L CB -0.132 41.928 42.059 0.002 0.000 0.894 186 L HN 0.007 nan 8.230 nan 0.000 0.432 187 L N -0.158 121.101 121.223 0.059 0.000 2.056 187 L HA -0.180 4.172 4.340 0.020 0.000 0.207 187 L C 3.132 180.093 176.870 0.152 0.000 1.078 187 L CA 1.511 56.422 54.840 0.118 0.000 0.749 187 L CB -1.224 40.951 42.059 0.194 0.000 0.901 187 L HN 0.434 nan 8.230 nan 0.000 0.433 188 E N 0.704 120.983 120.200 0.131 0.000 2.070 188 E HA -0.310 4.052 4.350 0.020 0.000 0.197 188 E C 2.168 178.827 176.600 0.097 0.000 1.004 188 E CA 2.000 58.477 56.400 0.128 0.000 0.805 188 E CB -1.222 28.528 29.700 0.084 0.000 0.744 188 E HN 0.654 nan 8.360 nan 0.000 0.451 189 E N 0.358 120.593 120.200 0.059 0.000 2.077 189 E HA -0.053 4.308 4.350 0.020 0.000 0.193 189 E C 2.133 178.750 176.600 0.028 0.000 0.989 189 E CA 1.289 57.716 56.400 0.045 0.000 0.800 189 E CB -0.648 29.076 29.700 0.040 0.000 0.746 189 E HN 0.700 nan 8.360 nan 0.000 0.452 190 I N -1.058 119.486 120.570 -0.042 0.000 2.286 190 I HA -0.184 3.998 4.170 0.020 0.000 0.248 190 I C 1.740 177.701 176.117 -0.260 0.000 1.115 190 I CA 1.256 62.439 61.300 -0.195 0.000 1.392 190 I CB 0.006 37.734 38.000 -0.454 0.000 1.065 190 I HN 0.340 nan 8.210 nan 0.000 0.418 191 Y N -0.148 120.186 120.300 0.056 0.000 2.467 191 Y HA 0.198 4.759 4.550 0.018 0.000 0.250 191 Y C 2.425 178.333 175.900 0.014 0.000 1.155 191 Y CA 0.153 58.262 58.100 0.014 0.000 1.249 191 Y CB -0.867 37.584 38.460 -0.015 0.000 1.146 191 Y HN 0.004 nan 8.280 nan 0.000 0.524 192 R N 1.103 121.684 120.500 0.136 0.000 2.133 192 R HA -0.213 4.139 4.340 0.020 0.000 0.247 192 R C 1.687 178.031 176.300 0.074 0.000 1.151 192 R CA 2.245 58.401 56.100 0.093 0.000 0.971 192 R CB -1.248 29.091 30.300 0.065 0.000 0.866 192 R HN 0.547 nan 8.270 nan 0.000 0.447 193 E N -0.018 120.224 120.200 0.070 0.000 2.347 193 E HA 0.066 4.428 4.350 0.020 0.000 0.196 193 E C 0.161 176.782 176.600 0.035 0.000 1.008 193 E CA 0.011 56.441 56.400 0.049 0.000 0.852 193 E CB -0.172 29.555 29.700 0.044 0.000 0.783 193 E HN 0.545 nan 8.360 nan 0.000 0.505 194 L N 1.326 122.573 121.223 0.041 0.000 2.426 194 L HA 0.078 4.429 4.340 0.020 0.000 0.271 194 L C 0.771 177.651 176.870 0.017 0.000 1.169 194 L CA 0.090 54.928 54.840 -0.003 0.000 0.836 194 L CB 0.202 42.251 42.059 -0.016 0.000 1.112 194 L HN 0.070 nan 8.230 nan 0.000 0.465 195 D N 2.931 123.349 120.400 0.030 0.000 2.801 195 D HA 0.535 5.187 4.640 0.020 0.000 0.232 195 D C 0.171 176.507 176.300 0.061 0.000 1.128 195 D CA 0.553 54.596 54.000 0.072 0.000 1.003 195 D CB 0.174 41.057 40.800 0.140 0.000 1.110 195 D HN 0.748 nan 8.370 nan 0.000 0.477 196 A N 0.826 123.664 122.820 0.029 0.000 2.608 196 A HA 0.780 5.111 4.320 0.020 0.000 0.292 196 A C -2.949 174.635 177.584 -0.000 0.000 1.066 196 A CA -1.088 50.955 52.037 0.010 0.000 0.676 196 A CB 0.897 19.892 19.000 -0.009 0.000 1.277 196 A HN 0.274 nan 8.150 nan 0.000 0.413 197 P HA 0.436 nan 4.420 nan 0.000 0.271 197 P C -0.796 176.496 177.300 -0.013 0.000 1.218 197 P CA -0.023 63.071 63.100 -0.010 0.000 0.780 197 P CB 0.335 32.023 31.700 -0.021 0.000 0.901 198 I N 3.813 124.386 120.570 0.006 0.000 2.330 198 I HA 0.333 4.515 4.170 0.020 0.000 0.289 198 I C 0.153 176.280 176.117 0.016 0.000 1.001 198 I CA -0.400 60.911 61.300 0.017 0.000 1.193 198 I CB 0.736 38.764 38.000 0.046 0.000 1.345 198 I HN 0.212 nan 8.210 nan 0.000 0.461 199 I N 6.741 127.321 120.570 0.017 0.000 2.382 199 I HA 0.372 4.554 4.170 0.020 0.000 0.285 199 I C 0.109 176.247 176.117 0.034 0.000 1.007 199 I CA -0.552 60.759 61.300 0.018 0.000 1.142 199 I CB 1.123 39.128 38.000 0.008 0.000 1.289 199 I HN 0.408 nan 8.210 nan 0.000 0.453 200 R N 6.248 126.766 120.500 0.030 0.000 2.294 200 R HA 0.599 4.951 4.340 0.020 0.000 0.319 200 R C -0.546 175.769 176.300 0.025 0.000 0.984 200 R CA -0.873 55.247 56.100 0.033 0.000 0.861 200 R CB 1.825 32.144 30.300 0.031 0.000 1.104 200 R HN 0.440 nan 8.270 nan 0.000 0.451 201 K N 0.679 121.097 120.400 0.029 0.000 2.283 201 K HA 0.320 4.652 4.320 0.020 0.000 0.257 201 K C -0.071 176.541 176.600 0.021 0.000 1.066 201 K CA -0.674 55.626 56.287 0.023 0.000 0.891 201 K CB 1.300 33.819 32.500 0.031 0.000 1.438 201 K HN 0.648 nan 8.250 nan 0.000 0.464 202 T N -2.092 112.472 114.554 0.017 0.000 2.860 202 T HA 0.130 4.492 4.350 0.020 0.000 0.299 202 T C 1.583 176.298 174.700 0.025 0.000 1.045 202 T CA -0.598 61.511 62.100 0.015 0.000 1.071 202 T CB 0.530 69.404 68.868 0.010 0.000 0.985 202 T HN 0.141 nan 8.240 nan 0.000 0.537 203 V N 2.202 122.129 119.914 0.022 0.000 2.332 203 V HA -0.116 4.016 4.120 0.020 0.000 0.248 203 V C 3.378 179.494 176.094 0.038 0.000 1.055 203 V CA 2.706 65.024 62.300 0.030 0.000 1.038 203 V CB -1.733 30.104 31.823 0.024 0.000 0.651 203 V HN 1.098 nan 8.190 nan 0.000 0.450 204 E N -0.700 119.518 120.200 0.031 0.000 2.106 204 E HA -0.197 4.165 4.350 0.020 0.000 0.192 204 E C 2.217 178.844 176.600 0.045 0.000 0.984 204 E CA 1.671 58.092 56.400 0.035 0.000 0.806 204 E CB -0.769 28.945 29.700 0.024 0.000 0.750 204 E HN 0.441 nan 8.360 nan 0.000 0.458 205 V N 0.846 120.786 119.914 0.043 0.000 2.358 205 V HA -0.093 4.039 4.120 0.020 0.000 0.246 205 V C 2.964 179.098 176.094 0.067 0.000 1.047 205 V CA 1.704 64.034 62.300 0.049 0.000 1.035 205 V CB -0.668 31.177 31.823 0.037 0.000 0.658 205 V HN 0.672 nan 8.190 nan 0.000 0.452 206 A N -0.516 122.343 122.820 0.066 0.000 1.883 206 A HA -0.185 4.147 4.320 0.020 0.000 0.217 206 A C 1.392 179.036 177.584 0.101 0.000 1.186 206 A CA 1.171 53.259 52.037 0.084 0.000 0.624 206 A CB -0.402 18.640 19.000 0.070 0.000 0.822 206 A HN 0.645 nan 8.150 nan 0.000 0.444 210 K N 1.469 121.986 120.400 0.196 0.000 2.026 210 K HA -0.102 4.230 4.320 0.020 0.000 0.208 210 K C 1.902 178.527 176.600 0.041 0.000 1.048 210 K CA 2.267 58.629 56.287 0.125 0.000 0.929 210 K CB -0.573 31.892 32.500 -0.058 0.000 0.713 210 K HN 0.325 nan 8.250 nan 0.000 0.439 211 Y N 0.873 121.203 120.300 0.050 0.000 2.181 211 Y HA -0.208 4.354 4.550 0.020 0.000 0.288 211 Y C 2.363 178.289 175.900 0.044 0.000 1.146 211 Y CA 2.182 60.305 58.100 0.038 0.000 1.164 211 Y CB -0.539 37.943 38.460 0.036 0.000 0.982 211 Y HN 0.139 nan 8.280 nan 0.000 0.515 212 T N -1.208 113.469 114.554 0.205 0.000 2.788 212 T HA -0.223 4.139 4.350 0.020 0.000 0.268 212 T C 2.105 176.871 174.700 0.110 0.000 1.044 212 T CA 1.439 63.625 62.100 0.143 0.000 1.139 212 T CB -0.827 68.099 68.868 0.097 0.000 0.867 212 T HN 0.418 nan 8.240 nan 0.000 0.454 213 C N 1.744 121.083 119.300 0.065 0.000 2.413 213 C HA -0.070 4.401 4.460 0.020 0.000 0.276 213 C C 2.811 177.572 174.990 -0.382 0.000 1.236 213 C CA 0.549 59.532 59.018 -0.059 0.000 1.735 213 C CB -1.228 26.541 27.740 0.050 0.000 2.031 213 C HN 0.550 nan 8.230 nan 0.000 0.474 214 N N 0.757 119.318 118.700 -0.232 0.000 2.142 214 N HA -0.081 4.671 4.740 0.020 0.000 0.186 214 N C 1.624 177.101 175.510 -0.055 0.000 1.023 214 N CA 1.065 53.982 53.050 -0.221 0.000 0.852 214 N CB -0.519 37.894 38.487 -0.124 0.000 0.998 214 N HN 0.339 nan 8.380 nan 0.000 0.424 215 V N 0.350 120.297 119.914 0.054 0.000 2.515 215 V HA -0.160 3.972 4.120 0.020 0.000 0.250 215 V C 2.005 178.215 176.094 0.193 0.000 1.058 215 V CA 0.972 63.349 62.300 0.128 0.000 1.064 215 V CB -0.505 31.417 31.823 0.165 0.000 0.675 215 V HN 0.498 nan 8.190 nan 0.000 0.461 216 W N 0.946 122.245 121.300 -0.001 0.000 2.355 216 W HA -0.201 4.471 4.660 0.019 0.000 0.309 216 W C 2.445 179.057 176.519 0.154 0.000 1.206 216 W CA 1.909 59.289 57.345 0.058 0.000 1.284 216 W CB -0.367 29.125 29.460 0.053 0.000 1.145 216 W HN 0.416 nan 8.180 nan 0.000 0.502 217 H N 0.074 119.129 119.070 -0.024 0.000 2.352 217 H HA -0.165 4.402 4.556 0.018 0.000 0.299 217 H C 2.490 177.731 175.328 -0.144 0.000 1.097 217 H CA 1.287 57.247 56.048 -0.147 0.000 1.311 217 H CB -0.401 29.352 29.762 -0.015 0.000 1.377 217 H HN 0.186 nan 8.280 nan 0.000 0.504 218 A N 1.319 124.181 122.820 0.069 0.000 1.902 218 A HA -0.119 4.212 4.320 0.020 0.000 0.217 218 A C 2.583 180.158 177.584 -0.014 0.000 1.181 218 A CA 1.363 53.419 52.037 0.031 0.000 0.623 218 A CB -0.829 18.202 19.000 0.053 0.000 0.818 218 A HN 0.472 nan 8.150 nan 0.000 0.443 219 A N -0.286 122.512 122.820 -0.037 0.000 1.930 219 A HA -0.131 4.201 4.320 0.020 0.000 0.217 219 A C 2.122 179.607 177.584 -0.165 0.000 1.175 219 A CA 1.655 53.660 52.037 -0.054 0.000 0.627 219 A CB -0.376 18.637 19.000 0.021 0.000 0.815 219 A HN 0.499 nan 8.150 nan 0.000 0.443 220 K N -0.340 119.819 120.400 -0.400 0.000 2.026 220 K HA -0.090 4.241 4.320 0.020 0.000 0.208 220 K C 1.954 178.489 176.600 -0.109 0.000 1.048 220 K CA 1.485 57.542 56.287 -0.383 0.000 0.929 220 K CB -0.494 31.675 32.500 -0.552 0.000 0.713 220 K HN 0.329 nan 8.250 nan 0.000 0.439 221 V N 1.387 121.246 119.914 -0.092 0.000 2.287 221 V HA -0.251 3.881 4.120 0.020 0.000 0.248 221 V C 2.255 178.345 176.094 -0.007 0.000 1.053 221 V CA 2.134 64.411 62.300 -0.038 0.000 1.027 221 V CB -0.701 31.104 31.823 -0.030 0.000 0.646 221 V HN 0.405 nan 8.190 nan 0.000 0.447 222 T N -0.050 114.508 114.554 0.007 0.000 2.746 222 T HA -0.189 4.172 4.350 0.020 0.000 0.267 222 T C 1.656 176.379 174.700 0.038 0.000 1.039 222 T CA 1.936 64.049 62.100 0.021 0.000 1.142 222 T CB -0.400 68.490 68.868 0.036 0.000 0.866 222 T HN 0.469 nan 8.240 nan 0.000 0.444 223 F N 2.295 122.205 119.950 -0.066 0.000 2.069 223 F HA -0.062 4.477 4.527 0.019 0.000 0.298 223 F C 2.474 178.242 175.800 -0.052 0.000 1.113 223 F CA 1.231 59.198 58.000 -0.055 0.000 1.214 223 F CB -0.696 38.255 39.000 -0.081 0.000 0.978 223 F HN 0.140 nan 8.300 nan 0.000 0.474 224 A N 0.584 123.424 122.820 0.034 0.000 1.908 224 A HA -0.240 4.092 4.320 0.020 0.000 0.218 224 A C 2.037 179.540 177.584 -0.136 0.000 1.181 224 A CA 2.032 54.033 52.037 -0.061 0.000 0.627 224 A CB -1.015 17.996 19.000 0.018 0.000 0.818 224 A HN 0.546 nan 8.150 nan 0.000 0.445 225 N N 0.063 118.708 118.700 -0.092 0.000 2.120 225 N HA -0.129 4.623 4.740 0.020 0.000 0.188 225 N C 1.655 177.096 175.510 -0.115 0.000 1.024 225 N CA 1.596 54.596 53.050 -0.083 0.000 0.852 225 N CB -0.458 38.000 38.487 -0.048 0.000 1.003 225 N HN 0.674 nan 8.380 nan 0.000 0.424 226 E N 0.309 120.419 120.200 -0.150 0.000 2.072 226 E HA -0.071 4.291 4.350 0.020 0.000 0.191 226 E C 1.782 178.249 176.600 -0.222 0.000 0.985 226 E CA 0.475 56.785 56.400 -0.150 0.000 0.801 226 E CB 0.022 29.653 29.700 -0.115 0.000 0.750 226 E HN 0.212 nan 8.360 nan 0.000 0.452 227 I N 1.086 121.428 120.570 -0.380 0.000 2.208 227 I HA -0.173 4.009 4.170 0.020 0.000 0.245 227 I C 2.531 178.526 176.117 -0.203 0.000 1.097 227 I CA 1.470 62.553 61.300 -0.360 0.000 1.363 227 I CB -1.631 36.059 38.000 -0.517 0.000 1.051 227 I HN 0.133 nan 8.210 nan 0.000 0.413 228 G N 1.287 109.986 108.800 -0.169 0.000 2.446 228 G HA2 -0.285 3.687 3.960 0.020 0.000 0.217 228 G HA3 -0.285 3.687 3.960 0.020 0.000 0.217 228 G C 1.466 176.313 174.900 -0.088 0.000 1.168 228 G CA 0.734 45.770 45.100 -0.106 0.000 0.771 228 G HN 0.354 nan 8.290 nan 0.000 0.551 229 N N 0.656 119.302 118.700 -0.089 0.000 2.166 229 N HA -0.039 4.713 4.740 0.020 0.000 0.186 229 N C 2.210 177.673 175.510 -0.078 0.000 1.019 229 N CA 0.798 53.807 53.050 -0.070 0.000 0.856 229 N CB -0.230 38.223 38.487 -0.056 0.000 0.993 229 N HN 0.387 nan 8.380 nan 0.000 0.426 230 I N 0.940 121.449 120.570 -0.102 0.000 2.286 230 I HA -0.177 4.005 4.170 0.020 0.000 0.245 230 I C 2.334 178.399 176.117 -0.086 0.000 1.104 230 I CA 0.764 62.000 61.300 -0.108 0.000 1.397 230 I CB -0.319 37.599 38.000 -0.137 0.000 1.072 230 I HN 0.037 nan 8.210 nan 0.000 0.417 231 A N 1.079 123.849 122.820 -0.084 0.000 1.865 231 A HA -0.307 4.025 4.320 0.020 0.000 0.217 231 A C 2.387 179.940 177.584 -0.052 0.000 1.191 231 A CA 2.267 54.266 52.037 -0.064 0.000 0.623 231 A CB -0.669 18.293 19.000 -0.062 0.000 0.826 231 A HN 0.366 nan 8.150 nan 0.000 0.444 232 K N -0.384 119.986 120.400 -0.051 0.000 2.074 232 K HA -0.151 4.181 4.320 0.020 0.000 0.209 232 K C 2.084 178.661 176.600 -0.040 0.000 1.048 232 K CA 1.481 57.743 56.287 -0.041 0.000 0.926 232 K CB -0.373 32.103 32.500 -0.039 0.000 0.713 232 K HN 0.378 nan 8.250 nan 0.000 0.444 233 A N 0.648 123.440 122.820 -0.047 0.000 1.972 233 A HA -0.095 4.237 4.320 0.020 0.000 0.219 233 A C 1.981 179.540 177.584 -0.043 0.000 1.169 233 A CA 1.649 53.659 52.037 -0.046 0.000 0.635 233 A CB -0.475 18.491 19.000 -0.057 0.000 0.810 233 A HN 0.331 nan 8.150 nan 0.000 0.446 234 V N -3.994 115.894 119.914 -0.044 0.000 3.633 234 V HA 0.539 4.670 4.120 0.020 0.000 0.283 234 V C 1.133 177.210 176.094 -0.029 0.000 1.305 234 V CA 0.536 62.815 62.300 -0.036 0.000 1.153 234 V CB -0.866 30.935 31.823 -0.037 0.000 0.950 234 V HN 1.497 nan 8.190 nan 0.000 0.432 235 G N -0.456 108.327 108.800 -0.029 0.000 2.165 235 G HA2 -0.152 3.820 3.960 0.020 0.000 0.226 235 G HA3 -0.152 3.820 3.960 0.020 0.000 0.226 235 G C -0.211 174.676 174.900 -0.022 0.000 1.035 235 G CA 0.126 45.212 45.100 -0.023 0.000 0.744 235 G HN 0.859 nan 8.290 nan 0.000 0.501 236 V N -0.183 119.715 119.914 -0.026 0.000 3.074 236 V HA 0.618 4.750 4.120 0.020 0.000 0.314 236 V C -0.500 175.578 176.094 -0.026 0.000 1.117 236 V CA -0.878 61.407 62.300 -0.024 0.000 1.014 236 V CB 2.048 33.856 31.823 -0.025 0.000 1.057 236 V HN 0.286 nan 8.190 nan 0.000 0.438 237 D N 1.826 122.213 120.400 -0.022 0.000 2.339 237 D HA 0.232 4.884 4.640 0.020 0.000 0.241 237 D C 1.156 177.440 176.300 -0.027 0.000 1.183 237 D CA 0.535 54.522 54.000 -0.022 0.000 0.859 237 D CB 1.705 42.495 40.800 -0.017 0.000 1.067 237 D HN 0.675 nan 8.370 nan 0.000 0.484 238 G N 4.073 112.852 108.800 -0.034 0.000 2.462 238 G HA2 -0.263 3.709 3.960 0.020 0.000 0.220 238 G HA3 -0.263 3.709 3.960 0.020 0.000 0.220 238 G C 1.561 176.442 174.900 -0.032 0.000 1.121 238 G CA 0.367 45.442 45.100 -0.042 0.000 0.758 238 G HN 0.485 nan 8.290 nan 0.000 0.559 239 R N -0.085 120.400 120.500 -0.024 0.000 2.092 239 R HA 0.035 4.387 4.340 0.020 0.000 0.231 239 R C 2.386 178.679 176.300 -0.011 0.000 1.119 239 R CA 1.170 57.260 56.100 -0.017 0.000 0.970 239 R CB -0.234 30.057 30.300 -0.015 0.000 0.864 239 R HN 0.491 nan 8.270 nan 0.000 0.440 240 E N 0.724 120.917 120.200 -0.012 0.000 2.077 240 E HA -0.095 4.267 4.350 0.020 0.000 0.193 240 E C 0.374 176.971 176.600 -0.006 0.000 0.989 240 E CA 0.643 57.038 56.400 -0.008 0.000 0.800 240 E CB 0.243 29.938 29.700 -0.009 0.000 0.746 240 E HN -0.023 nan 8.360 nan 0.000 0.452 244 V N 0.746 120.663 119.914 0.004 0.000 2.591 244 V HA -0.005 4.127 4.120 0.020 0.000 0.249 244 V C 2.086 178.178 176.094 -0.004 0.000 1.053 244 V CA 1.104 63.406 62.300 0.003 0.000 1.068 244 V CB -0.400 31.426 31.823 0.006 0.000 0.689 244 V HN 0.106 nan 8.190 nan 0.000 0.462 245 I N 0.640 121.211 120.570 0.002 0.000 2.264 245 I HA -0.192 3.990 4.170 0.020 0.000 0.248 245 I C 2.431 178.520 176.117 -0.046 0.000 1.111 245 I CA 1.943 63.243 61.300 -0.000 0.000 1.382 245 I CB -0.735 37.290 38.000 0.042 0.000 1.060 245 I HN 0.396 nan 8.210 nan 0.000 0.418 246 C N -0.045 119.225 119.300 -0.050 0.000 2.539 246 C HA -0.028 4.443 4.460 0.020 0.000 0.271 246 C C 2.400 177.282 174.990 -0.179 0.000 1.412 246 C CA 0.224 59.178 59.018 -0.107 0.000 1.729 246 C CB -1.546 26.168 27.740 -0.044 0.000 1.739 246 C HN 0.521 nan 8.230 nan 0.000 0.570 247 Q N 0.199 119.938 119.800 -0.102 0.000 2.398 247 Q HA -0.009 4.343 4.340 0.020 0.000 0.204 247 Q C 0.264 176.219 176.000 -0.075 0.000 0.932 247 Q CA 0.437 56.220 55.803 -0.033 0.000 0.916 247 Q CB 0.096 28.850 28.738 0.028 0.000 1.024 247 Q HN 0.567 nan 8.270 nan 0.000 0.504 248 D N 0.024 120.331 120.400 -0.154 0.000 2.380 248 D HA -0.009 4.643 4.640 0.020 0.000 0.230 248 D C 0.170 176.351 176.300 -0.199 0.000 1.154 248 D CA 0.013 53.961 54.000 -0.087 0.000 0.859 248 D CB 0.431 41.213 40.800 -0.030 0.000 1.045 248 D HN 0.128 nan 8.370 nan 0.000 0.495 249 H N 2.971 122.059 119.070 0.029 0.000 2.529 249 H HA 0.142 4.709 4.556 0.019 0.000 0.277 249 H C 0.860 176.204 175.328 0.027 0.000 1.004 249 H CA 0.070 56.137 56.048 0.032 0.000 1.167 249 H CB 0.867 30.641 29.762 0.020 0.000 1.445 249 H HN 0.423 nan 8.280 nan 0.000 0.554 250 K N -0.090 120.368 120.400 0.096 0.000 2.141 250 K HA 0.033 4.364 4.320 0.020 0.000 0.202 250 K C 1.115 177.742 176.600 0.045 0.000 1.045 250 K CA 0.432 56.747 56.287 0.047 0.000 0.971 250 K CB 0.707 33.213 32.500 0.010 0.000 0.795 250 K HN -0.015 nan 8.250 nan 0.000 0.459 251 L N 0.714 121.987 121.223 0.083 0.000 2.515 251 L HA 0.112 4.464 4.340 0.020 0.000 0.202 251 L C 1.604 178.614 176.870 0.233 0.000 1.056 251 L CA 1.137 56.095 54.840 0.198 0.000 0.847 251 L CB -0.866 41.336 42.059 0.238 0.000 1.131 251 L HN 0.020 nan 8.230 nan 0.000 0.484 252 N N 0.227 118.995 118.700 0.114 0.000 2.062 252 N HA -0.022 4.730 4.740 0.020 0.000 0.191 252 N C 1.029 176.577 175.510 0.063 0.000 1.042 252 N CA 1.158 54.245 53.050 0.061 0.000 0.845 252 N CB -0.144 38.337 38.487 -0.011 0.000 1.024 252 N HN 0.146 nan 8.380 nan 0.000 0.424 253 L N 1.184 122.413 121.223 0.010 0.000 3.064 253 L HA 0.281 4.633 4.340 0.020 0.000 0.233 253 L C 0.213 177.149 176.870 0.110 0.000 1.333 253 L CA -0.354 54.512 54.840 0.044 0.000 1.140 253 L CB -0.351 41.669 42.059 -0.065 0.000 1.519 253 L HN 0.117 nan 8.230 nan 0.000 0.493 254 S N -1.203 114.570 115.700 0.122 0.000 2.811 254 S HA 0.441 4.922 4.470 0.020 0.000 0.311 254 S C 0.749 175.406 174.600 0.095 0.000 1.152 254 S CA -0.938 57.329 58.200 0.111 0.000 0.864 254 S CB 1.519 64.785 63.200 0.109 0.000 1.226 254 S HN 0.440 nan 8.310 nan 0.000 0.541 255 R N -0.846 119.691 120.500 0.061 0.000 2.307 255 R HA 0.175 4.527 4.340 0.020 0.000 0.199 255 R C 0.133 176.449 176.300 0.026 0.000 1.000 255 R CA -0.014 56.094 56.100 0.012 0.000 1.023 255 R CB -0.717 29.574 30.300 -0.016 0.000 0.908 255 R HN 0.534 nan 8.270 nan 0.000 0.473 256 Y N 1.937 122.195 120.300 -0.070 0.000 2.597 256 Y HA 0.040 4.602 4.550 0.020 0.000 0.336 256 Y C -0.279 175.554 175.900 -0.111 0.000 1.216 256 Y CA 0.116 58.099 58.100 -0.196 0.000 1.463 256 Y CB 0.100 38.380 38.460 -0.299 0.000 1.303 256 Y HN 0.190 nan 8.280 nan 0.000 0.576 260 P HA 0.465 nan 4.420 nan 0.000 0.271 260 P C -0.022 177.458 177.300 0.301 0.000 1.216 260 P CA -0.207 62.996 63.100 0.171 0.000 0.776 260 P CB 1.176 33.007 31.700 0.218 0.000 0.881 261 G N 0.499 109.467 108.800 0.281 0.000 2.623 261 G HA2 0.228 4.200 3.960 0.020 0.000 0.085 261 G HA3 0.228 4.200 3.960 0.020 0.000 0.085 261 G C -1.609 173.475 174.900 0.307 0.000 1.116 261 G CA -0.386 44.912 45.100 0.330 0.000 1.200 261 G HN 0.413 nan 8.290 nan 0.000 0.556 262 F N 1.951 121.966 119.950 0.109 0.000 2.461 262 F HA 0.831 5.370 4.527 0.020 0.000 0.332 262 F C 0.928 176.772 175.800 0.073 0.000 1.073 262 F CA -0.769 57.277 58.000 0.076 0.000 1.017 262 F CB 1.452 40.504 39.000 0.087 0.000 1.301 262 F HN 0.760 nan 8.300 nan 0.000 0.492 263 A N 2.140 124.588 122.820 -0.620 0.000 2.507 263 A HA 0.313 4.645 4.320 0.020 0.000 0.235 263 A C -0.595 176.829 177.584 -0.266 0.000 1.070 263 A CA -0.141 51.560 52.037 -0.558 0.000 0.768 263 A CB -0.765 17.730 19.000 -0.842 0.000 1.011 263 A HN 0.613 nan 8.150 nan 0.000 0.502 264 F N 0.032 119.939 119.950 -0.072 0.000 2.370 264 F HA 0.788 5.327 4.527 0.019 0.000 0.319 264 F C 0.633 176.448 175.800 0.025 0.000 1.129 264 F CA -0.492 57.530 58.000 0.037 0.000 1.109 264 F CB 0.470 39.506 39.000 0.060 0.000 1.262 264 F HN 0.776 nan 8.300 nan 0.000 0.534 265 G N -1.146 107.888 108.800 0.390 0.000 2.753 265 G HA2 0.663 4.635 3.960 0.020 0.000 0.303 265 G HA3 0.663 4.635 3.960 0.020 0.000 0.303 265 G C -0.565 174.361 174.900 0.043 0.000 1.242 265 G CA -0.345 44.876 45.100 0.202 0.000 0.810 265 G HN 1.803 nan 8.290 nan 0.000 0.515 266 G N -1.541 107.031 108.800 -0.379 0.000 2.655 266 G HA2 0.322 4.294 3.960 0.020 0.000 0.680 266 G HA3 0.322 4.294 3.960 0.020 0.000 0.680 266 G C 0.794 175.407 174.900 -0.479 0.000 1.302 266 G CA 0.593 45.014 45.100 -1.132 0.000 0.872 266 G HN 2.089 nan 8.290 nan 0.000 0.540 267 S N -1.783 113.650 115.700 -0.446 0.000 2.605 267 S HA 0.323 4.805 4.470 0.020 0.000 0.217 267 S C 1.465 175.992 174.600 -0.122 0.000 0.958 267 S CA 1.417 59.490 58.200 -0.211 0.000 0.919 267 S CB -0.129 62.967 63.200 -0.174 0.000 0.780 267 S HN 1.146 nan 8.310 nan 0.000 0.507 268 C N -0.551 118.683 119.300 -0.110 0.000 2.485 268 C HA 0.436 4.908 4.460 0.020 0.000 0.445 268 C C 2.114 177.084 174.990 -0.034 0.000 1.404 268 C CA -0.219 58.769 59.018 -0.049 0.000 2.577 268 C CB -1.067 26.660 27.740 -0.023 0.000 2.780 268 C HN 0.491 nan 8.230 nan 0.000 0.574 269 L N 2.003 123.205 121.223 -0.036 0.000 1.994 269 L HA -0.043 4.309 4.340 0.020 0.000 0.208 269 L C -0.648 176.229 176.870 0.011 0.000 1.071 269 L CA 2.600 57.381 54.840 -0.097 0.000 0.745 269 L CB -1.801 40.112 42.059 -0.243 0.000 0.892 269 L HN 0.201 nan 8.230 nan 0.000 0.431 270 P HA -0.201 nan 4.420 nan 0.000 0.215 270 P C 1.521 178.880 177.300 0.100 0.000 1.157 270 P CA 1.347 64.585 63.100 0.230 0.000 0.863 270 P CB -0.040 31.764 31.700 0.173 0.000 0.787 271 K N -0.052 120.373 120.400 0.041 0.000 2.057 271 K HA -0.188 4.144 4.320 0.020 0.000 0.207 271 K C 1.257 177.867 176.600 0.016 0.000 1.049 271 K CA 1.931 58.226 56.287 0.014 0.000 0.931 271 K CB -0.534 31.959 32.500 -0.012 0.000 0.714 271 K HN -0.017 nan 8.250 nan 0.000 0.440 272 D N 0.377 120.782 120.400 0.008 0.000 2.194 272 D HA -0.088 4.563 4.640 0.020 0.000 0.204 272 D C 2.005 178.317 176.300 0.021 0.000 0.964 272 D CA 0.636 54.639 54.000 0.005 0.000 0.846 272 D CB -0.060 40.733 40.800 -0.012 0.000 0.962 272 D HN 0.036 nan 8.370 nan 0.000 0.490 273 V N 1.099 121.033 119.914 0.034 0.000 2.295 273 V HA -0.230 3.902 4.120 0.020 0.000 0.246 273 V C 2.475 178.621 176.094 0.087 0.000 1.049 273 V CA 1.572 63.911 62.300 0.066 0.000 1.024 273 V CB -0.308 31.581 31.823 0.110 0.000 0.648 273 V HN 0.137 nan 8.190 nan 0.000 0.447 274 R N -0.177 120.375 120.500 0.086 0.000 2.081 274 R HA -0.118 4.234 4.340 0.020 0.000 0.235 274 R C 2.396 178.755 176.300 0.097 0.000 1.131 274 R CA 1.494 57.648 56.100 0.091 0.000 0.960 274 R CB -0.526 29.811 30.300 0.060 0.000 0.856 274 R HN 0.549 nan 8.270 nan 0.000 0.436 275 A N 0.967 123.824 122.820 0.062 0.000 1.897 275 A HA -0.122 4.210 4.320 0.020 0.000 0.215 275 A C 2.055 179.691 177.584 0.086 0.000 1.181 275 A CA 0.841 52.919 52.037 0.068 0.000 0.620 275 A CB -0.390 18.624 19.000 0.025 0.000 0.821 275 A HN 0.211 nan 8.150 nan 0.000 0.443 276 L N 0.521 121.769 121.223 0.042 0.000 2.056 276 L HA -0.123 4.229 4.340 0.020 0.000 0.207 276 L C 2.769 179.612 176.870 -0.046 0.000 1.078 276 L CA 2.823 57.661 54.840 -0.003 0.000 0.749 276 L CB -0.782 41.268 42.059 -0.015 0.000 0.901 276 L HN 0.575 nan 8.230 nan 0.000 0.433 277 T N -3.747 110.810 114.554 0.005 0.000 2.867 277 T HA -0.258 4.104 4.350 0.020 0.000 0.268 277 T C 1.908 176.597 174.700 -0.018 0.000 1.057 277 T CA 1.405 63.483 62.100 -0.037 0.000 1.136 277 T CB -0.984 68.007 68.868 0.205 0.000 0.874 277 T HN 0.453 nan 8.240 nan 0.000 0.466 278 Y N 2.199 122.484 120.300 -0.025 0.000 2.200 278 Y HA 0.020 4.582 4.550 0.020 0.000 0.290 278 Y C 2.822 178.691 175.900 -0.052 0.000 1.137 278 Y CA 1.471 59.563 58.100 -0.014 0.000 1.163 278 Y CB -0.234 38.226 38.460 -0.000 0.000 0.988 278 Y HN 0.090 nan 8.280 nan 0.000 0.518 279 R N 0.720 121.226 120.500 0.009 0.000 2.081 279 R HA -0.125 4.227 4.340 0.020 0.000 0.235 279 R C 2.350 178.539 176.300 -0.185 0.000 1.131 279 R CA 1.585 57.642 56.100 -0.071 0.000 0.960 279 R CB -0.920 29.373 30.300 -0.010 0.000 0.856 279 R HN 0.399 nan 8.270 nan 0.000 0.436 280 A N -0.389 122.279 122.820 -0.253 0.000 1.908 280 A HA -0.182 4.150 4.320 0.020 0.000 0.218 280 A C 2.250 179.669 177.584 -0.274 0.000 1.181 280 A CA 2.125 53.959 52.037 -0.337 0.000 0.627 280 A CB -0.826 17.774 19.000 -0.667 0.000 0.818 280 A HN 0.452 nan 8.150 nan 0.000 0.445 281 S N -0.561 114.976 115.700 -0.272 0.000 2.356 281 S HA -0.197 4.285 4.470 0.020 0.000 0.223 281 S C 2.111 176.589 174.600 -0.204 0.000 1.032 281 S CA 1.482 59.591 58.200 -0.151 0.000 1.005 281 S CB -0.348 62.765 63.200 -0.144 0.000 0.867 281 S HN 0.694 nan 8.310 nan 0.000 0.449 282 Q N 0.303 119.914 119.800 -0.315 0.000 2.135 282 Q HA -0.008 4.344 4.340 0.020 0.000 0.204 282 Q C 1.457 177.375 176.000 -0.137 0.000 0.981 282 Q CA 0.937 56.594 55.803 -0.243 0.000 0.856 282 Q CB -0.269 28.318 28.738 -0.251 0.000 0.902 282 Q HN 0.471 nan 8.270 nan 0.000 0.425 283 L N 0.739 121.886 121.223 -0.127 0.000 2.627 283 L HA 0.005 4.357 4.340 0.020 0.000 0.232 283 L C -0.480 176.349 176.870 -0.069 0.000 1.150 283 L CA -0.170 54.618 54.840 -0.087 0.000 0.917 283 L CB 0.112 42.120 42.059 -0.085 0.000 1.104 283 L HN 0.154 nan 8.230 nan 0.000 0.445 284 D N -0.259 120.101 120.400 -0.067 0.000 2.772 284 D HA -0.142 4.509 4.640 0.020 0.000 0.233 284 D C -0.243 176.044 176.300 -0.021 0.000 1.143 284 D CA 0.489 54.467 54.000 -0.036 0.000 0.700 284 D CB -1.406 39.376 40.800 -0.030 0.000 1.076 284 D HN 0.042 nan 8.370 nan 0.000 0.430 285 V N 0.156 120.053 119.914 -0.029 0.000 2.333 285 V HA 0.474 4.606 4.120 0.020 0.000 0.274 285 V C 0.996 177.155 176.094 0.107 0.000 1.028 285 V CA -0.053 62.242 62.300 -0.009 0.000 0.851 285 V CB 1.278 33.059 31.823 -0.070 0.000 1.000 285 V HN 0.323 nan 8.190 nan 0.000 0.456 286 E N 4.119 124.383 120.200 0.105 0.000 2.414 286 E HA 0.270 4.632 4.350 0.020 0.000 0.263 286 E C 0.328 177.048 176.600 0.201 0.000 1.000 286 E CA -0.116 56.366 56.400 0.137 0.000 0.914 286 E CB 0.171 29.892 29.700 0.036 0.000 0.948 286 E HN 1.023 nan 8.360 nan 0.000 0.444 287 H N 0.574 119.626 119.070 -0.029 0.000 2.927 287 H HA 0.345 4.913 4.556 0.020 0.000 0.213 287 H C -3.069 172.254 175.328 -0.009 0.000 1.363 287 H CA -2.202 53.829 56.048 -0.029 0.000 1.369 287 H CB -0.654 29.085 29.762 -0.039 0.000 2.040 287 H HN 0.352 nan 8.280 nan 0.000 0.544 291 G N 0.408 109.241 108.800 0.055 0.000 2.679 291 G HA2 -0.109 3.863 3.960 0.020 0.000 0.212 291 G HA3 -0.109 3.863 3.960 0.020 0.000 0.212 291 G C 1.329 176.232 174.900 0.004 0.000 1.137 291 G CA 1.131 46.216 45.100 -0.026 0.000 0.787 291 G HN 0.435 nan 8.290 nan 0.000 0.534 292 S N -0.568 115.151 115.700 0.031 0.000 2.524 292 S HA 0.349 4.830 4.470 0.020 0.000 0.215 292 S C 1.087 175.729 174.600 0.070 0.000 0.986 292 S CA -0.576 57.647 58.200 0.037 0.000 0.911 292 S CB 0.020 63.239 63.200 0.033 0.000 0.805 292 S HN 0.170 nan 8.310 nan 0.000 0.501 296 S N 0.554 116.249 115.700 -0.009 0.000 2.368 296 S HA -0.116 4.366 4.470 0.020 0.000 0.225 296 S C 1.546 176.105 174.600 -0.069 0.000 1.030 296 S CA 1.937 60.131 58.200 -0.010 0.000 0.999 296 S CB -0.408 62.814 63.200 0.036 0.000 0.844 296 S HN 0.452 nan 8.310 nan 0.000 0.459 297 N N 1.031 119.650 118.700 -0.135 0.000 2.084 297 N HA -0.102 4.650 4.740 0.020 0.000 0.190 297 N C 1.944 177.281 175.510 -0.288 0.000 1.030 297 N CA 2.083 54.937 53.050 -0.327 0.000 0.849 297 N CB -0.386 37.717 38.487 -0.640 0.000 1.012 297 N HN 0.569 nan 8.380 nan 0.000 0.423 298 S N -0.643 114.937 115.700 -0.200 0.000 2.428 298 S HA 0.003 4.484 4.470 0.020 0.000 0.230 298 S C 1.679 176.213 174.600 -0.110 0.000 1.014 298 S CA 0.606 58.710 58.200 -0.159 0.000 0.957 298 S CB -0.396 62.735 63.200 -0.114 0.000 0.784 298 S HN 0.254 nan 8.310 nan 0.000 0.499 299 N N 1.900 120.551 118.700 -0.081 0.000 2.149 299 N HA -0.100 4.652 4.740 0.020 0.000 0.188 299 N C 1.832 177.324 175.510 -0.030 0.000 1.019 299 N CA 1.494 54.518 53.050 -0.043 0.000 0.857 299 N CB -0.663 37.809 38.487 -0.025 0.000 0.997 299 N HN 0.495 nan 8.380 nan 0.000 0.426 300 Q N 0.551 120.314 119.800 -0.062 0.000 2.124 300 Q HA 0.017 4.368 4.340 0.020 0.000 0.202 300 Q C 1.849 177.873 176.000 0.040 0.000 0.977 300 Q CA 0.779 56.567 55.803 -0.025 0.000 0.850 300 Q CB -0.118 28.568 28.738 -0.086 0.000 0.901 300 Q HN 0.148 nan 8.270 nan 0.000 0.429 301 V N 0.266 120.133 119.914 -0.079 0.000 2.358 301 V HA -0.250 3.881 4.120 0.020 0.000 0.246 301 V C 2.247 178.438 176.094 0.162 0.000 1.047 301 V CA 1.959 64.296 62.300 0.062 0.000 1.035 301 V CB -0.645 31.135 31.823 -0.072 0.000 0.658 301 V HN 0.395 nan 8.190 nan 0.000 0.452 302 Q N 0.758 120.595 119.800 0.062 0.000 2.124 302 Q HA -0.218 4.133 4.340 0.020 0.000 0.202 302 Q C 2.189 178.271 176.000 0.137 0.000 0.977 302 Q CA 2.028 57.874 55.803 0.072 0.000 0.850 302 Q CB -0.380 28.360 28.738 0.003 0.000 0.901 302 Q HN 0.608 nan 8.270 nan 0.000 0.429 303 K N -0.773 119.689 120.400 0.102 0.000 2.057 303 K HA -0.140 4.192 4.320 0.020 0.000 0.207 303 K C 1.897 178.545 176.600 0.080 0.000 1.049 303 K CA 1.276 57.608 56.287 0.076 0.000 0.931 303 K CB -0.350 32.181 32.500 0.051 0.000 0.714 303 K HN 0.279 nan 8.250 nan 0.000 0.440 304 A N 0.746 123.653 122.820 0.145 0.000 1.883 304 A HA -0.191 4.141 4.320 0.020 0.000 0.217 304 A C 2.035 179.645 177.584 0.044 0.000 1.186 304 A CA 1.566 53.647 52.037 0.072 0.000 0.624 304 A CB -0.953 18.115 19.000 0.113 0.000 0.822 304 A HN 0.523 nan 8.150 nan 0.000 0.444 305 F N 1.363 121.302 119.950 -0.019 0.000 2.091 305 F HA -0.266 4.272 4.527 0.019 0.000 0.299 305 F C 1.829 177.569 175.800 -0.100 0.000 1.103 305 F CA 2.353 60.308 58.000 -0.074 0.000 1.228 305 F CB -0.228 38.745 39.000 -0.046 0.000 0.984 305 F HN 0.261 nan 8.300 nan 0.000 0.477 306 D N 0.594 121.053 120.400 0.099 0.000 2.123 306 D HA -0.197 4.455 4.640 0.020 0.000 0.196 306 D C 2.419 178.623 176.300 -0.160 0.000 0.992 306 D CA 1.712 55.705 54.000 -0.010 0.000 0.833 306 D CB -0.603 40.223 40.800 0.044 0.000 0.954 306 D HN 0.348 nan 8.370 nan 0.000 0.455 307 L N 0.215 121.348 121.223 -0.150 0.000 2.017 307 L HA -0.122 4.230 4.340 0.020 0.000 0.208 307 L C 2.521 179.217 176.870 -0.290 0.000 1.073 307 L CA 0.748 55.466 54.840 -0.204 0.000 0.745 307 L CB -0.327 41.645 42.059 -0.145 0.000 0.894 307 L HN 0.001 nan 8.230 nan 0.000 0.432 308 I N -0.210 120.196 120.570 -0.273 0.000 2.286 308 I HA -0.239 3.943 4.170 0.020 0.000 0.248 308 I C 2.253 178.168 176.117 -0.336 0.000 1.115 308 I CA 1.780 62.920 61.300 -0.266 0.000 1.392 308 I CB -0.390 37.415 38.000 -0.324 0.000 1.065 308 I HN 0.389 nan 8.210 nan 0.000 0.418 309 T N -2.925 111.331 114.554 -0.496 0.000 3.144 309 T HA 0.056 4.418 4.350 0.020 0.000 0.249 309 T C 1.418 175.991 174.700 -0.212 0.000 1.089 309 T CA 0.446 62.318 62.100 -0.380 0.000 0.989 309 T CB -0.323 68.188 68.868 -0.594 0.000 0.992 309 T HN 0.355 nan 8.240 nan 0.000 0.540 310 S N 0.496 115.989 115.700 -0.345 0.000 2.605 310 S HA 0.080 4.561 4.470 0.020 0.000 0.217 310 S C 0.849 175.244 174.600 -0.342 0.000 0.958 310 S CA -0.456 57.543 58.200 -0.335 0.000 0.919 310 S CB -0.561 62.399 63.200 -0.400 0.000 0.780 310 S HN 0.584 nan 8.310 nan 0.000 0.507 311 H N 1.211 120.264 119.070 -0.029 0.000 2.542 311 H HA 0.272 4.839 4.556 0.020 0.000 0.283 311 H C 0.926 176.253 175.328 -0.003 0.000 1.059 311 H CA 0.199 56.236 56.048 -0.018 0.000 1.162 311 H CB -0.442 29.303 29.762 -0.028 0.000 1.539 311 H HN 0.681 nan 8.280 nan 0.000 0.543 312 D N 0.797 121.251 120.400 0.091 0.000 2.689 312 D HA -0.161 4.491 4.640 0.020 0.000 0.237 312 D C 0.415 176.745 176.300 0.050 0.000 1.148 312 D CA 1.347 55.380 54.000 0.055 0.000 0.656 312 D CB -2.375 38.448 40.800 0.038 0.000 1.050 312 D HN 0.457 nan 8.370 nan 0.000 0.426 313 T N -2.405 112.193 114.554 0.074 0.000 2.942 313 T HA 0.568 4.929 4.350 0.020 0.000 0.327 313 T C 0.185 174.931 174.700 0.077 0.000 1.360 313 T CA -0.399 61.731 62.100 0.049 0.000 1.055 313 T CB 1.566 70.464 68.868 0.050 0.000 1.261 313 T HN 0.189 nan 8.240 nan 0.000 0.485 314 R N 1.475 121.971 120.500 -0.007 0.000 2.362 314 R HA 0.270 4.622 4.340 0.020 0.000 0.227 314 R C 0.689 177.059 176.300 0.115 0.000 0.905 314 R CA 0.046 56.110 56.100 -0.061 0.000 1.067 314 R CB -0.101 30.063 30.300 -0.226 0.000 1.078 314 R HN 0.678 nan 8.270 nan 0.000 0.516 315 K N 1.444 121.897 120.400 0.088 0.000 2.266 315 K HA 0.454 4.786 4.320 0.020 0.000 0.274 315 K C -0.411 176.231 176.600 0.070 0.000 1.090 315 K CA -0.285 56.042 56.287 0.067 0.000 0.925 315 K CB 0.889 33.404 32.500 0.025 0.000 1.225 315 K HN -0.088 nan 8.250 nan 0.000 0.458 316 V N 1.399 121.362 119.914 0.081 0.000 2.540 316 V HA 0.774 4.905 4.120 0.020 0.000 0.302 316 V C 0.660 176.759 176.094 0.008 0.000 1.035 316 V CA -1.049 61.270 62.300 0.032 0.000 0.873 316 V CB 2.120 33.954 31.823 0.018 0.000 0.992 316 V HN 0.911 nan 8.190 nan 0.000 0.428 317 G N 4.109 112.893 108.800 -0.028 0.000 2.437 317 G HA2 0.594 4.566 3.960 0.020 0.000 0.315 317 G HA3 0.594 4.566 3.960 0.020 0.000 0.315 317 G C -0.978 173.882 174.900 -0.067 0.000 1.210 317 G CA -0.447 44.630 45.100 -0.038 0.000 0.943 317 G HN 0.630 nan 8.290 nan 0.000 0.471 318 L N 3.480 124.681 121.223 -0.037 0.000 2.257 318 L HA 0.380 4.732 4.340 0.020 0.000 0.290 318 L C -0.828 176.010 176.870 -0.053 0.000 1.044 318 L CA -0.922 53.888 54.840 -0.049 0.000 0.810 318 L CB 1.172 43.230 42.059 -0.001 0.000 1.193 318 L HN 0.196 nan 8.230 nan 0.000 0.425 319 L N 5.301 126.417 121.223 -0.178 0.000 2.270 319 L HA 0.645 4.997 4.340 0.020 0.000 0.286 319 L C 0.422 177.266 176.870 -0.042 0.000 1.059 319 L CA -0.270 54.378 54.840 -0.321 0.000 0.839 319 L CB 0.432 41.828 42.059 -1.104 0.000 1.221 319 L HN 0.742 nan 8.230 nan 0.000 0.431 320 G N 2.718 111.651 108.800 0.223 0.000 2.906 320 G HA2 0.042 4.014 3.960 0.020 0.000 0.686 320 G HA3 0.042 4.014 3.960 0.020 0.000 0.686 320 G C -0.463 174.541 174.900 0.173 0.000 1.170 320 G CA -0.280 44.989 45.100 0.281 0.000 0.775 320 G HN 0.489 nan 8.290 nan 0.000 0.630 321 L N 1.681 123.000 121.223 0.161 0.000 2.815 321 L HA 0.455 4.807 4.340 0.020 0.000 0.241 321 L C 1.861 178.832 176.870 0.169 0.000 1.047 321 L CA 1.764 56.690 54.840 0.144 0.000 0.939 321 L CB -0.030 42.093 42.059 0.106 0.000 1.490 321 L HN 1.411 nan 8.230 nan 0.000 0.510 322 S N -0.233 115.561 115.700 0.156 0.000 2.580 322 S HA 0.016 4.498 4.470 0.020 0.000 0.266 322 S C 1.269 176.004 174.600 0.225 0.000 1.354 322 S CA 0.239 58.549 58.200 0.183 0.000 1.008 322 S CB -0.056 63.216 63.200 0.120 0.000 0.898 322 S HN 0.338 nan 8.310 nan 0.000 0.555 323 F N -0.203 119.816 119.950 0.115 0.000 2.365 323 F HA 0.396 4.935 4.527 0.019 0.000 0.300 323 F C 0.582 176.473 175.800 0.153 0.000 1.090 323 F CA 0.145 58.228 58.000 0.137 0.000 1.408 323 F CB -0.280 38.791 39.000 0.119 0.000 1.060 323 F HN 0.413 nan 8.300 nan 0.000 0.534 324 K N 0.214 120.299 120.400 -0.524 0.000 2.536 324 K HA 0.652 4.983 4.320 0.020 0.000 0.269 324 K C -0.819 175.665 176.600 -0.193 0.000 0.965 324 K CA -0.752 55.295 56.287 -0.400 0.000 0.860 324 K CB 2.282 34.388 32.500 -0.656 0.000 1.423 324 K HN 0.033 nan 8.250 nan 0.000 0.438 325 A N -0.035 122.735 122.820 -0.083 0.000 2.425 325 A HA 0.493 4.825 4.320 0.020 0.000 0.242 325 A C 1.086 178.621 177.584 -0.081 0.000 1.077 325 A CA 1.144 53.157 52.037 -0.040 0.000 0.781 325 A CB -0.459 18.534 19.000 -0.011 0.000 1.020 325 A HN 0.977 nan 8.150 nan 0.000 0.494 326 G N -0.584 108.178 108.800 -0.062 0.000 2.179 326 G HA2 -0.120 3.852 3.960 0.020 0.000 0.260 326 G HA3 -0.120 3.852 3.960 0.020 0.000 0.260 326 G C 0.489 175.350 174.900 -0.064 0.000 0.977 326 G CA 1.184 46.243 45.100 -0.068 0.000 0.641 326 G HN 1.918 nan 8.290 nan 0.000 0.533 327 T N -0.597 113.919 114.554 -0.063 0.000 2.896 327 T HA 0.535 4.896 4.350 0.020 0.000 0.297 327 T C 0.558 175.270 174.700 0.020 0.000 1.108 327 T CA 0.462 62.550 62.100 -0.020 0.000 1.004 327 T CB 1.586 70.448 68.868 -0.009 0.000 1.159 327 T HN 0.219 nan 8.240 nan 0.000 0.499 328 D N 0.987 121.422 120.400 0.058 0.000 2.349 328 D HA 0.055 4.706 4.640 0.020 0.000 0.214 328 D C 0.174 176.543 176.300 0.115 0.000 1.063 328 D CA -0.255 53.793 54.000 0.081 0.000 0.847 328 D CB 0.008 40.858 40.800 0.083 0.000 0.933 328 D HN 0.424 nan 8.370 nan 0.000 0.513 329 D N 0.989 121.490 120.400 0.168 0.000 2.450 329 D HA 0.014 4.665 4.640 0.020 0.000 0.247 329 D C 0.935 177.381 176.300 0.243 0.000 1.162 329 D CA 0.003 54.123 54.000 0.199 0.000 0.879 329 D CB 1.026 42.027 40.800 0.335 0.000 1.163 329 D HN 0.115 nan 8.370 nan 0.000 0.472 330 L N 3.224 124.497 121.223 0.083 0.000 2.664 330 L HA 0.208 4.560 4.340 0.020 0.000 0.233 330 L C 1.143 178.020 176.870 0.012 0.000 1.113 330 L CA -0.253 54.641 54.840 0.091 0.000 0.896 330 L CB 0.117 42.233 42.059 0.094 0.000 1.163 330 L HN 0.118 nan 8.230 nan 0.000 0.497 331 R N 1.882 122.317 120.500 -0.108 0.000 2.480 331 R HA -0.025 4.327 4.340 0.020 0.000 0.303 331 R C 0.061 176.291 176.300 -0.116 0.000 0.985 331 R CA 0.191 56.205 56.100 -0.145 0.000 1.051 331 R CB -0.097 30.086 30.300 -0.195 0.000 0.935 331 R HN 0.179 nan 8.270 nan 0.000 0.410 332 E N 0.331 120.510 120.200 -0.036 0.000 2.238 332 E HA -0.248 4.114 4.350 0.020 0.000 0.219 332 E C -0.632 175.982 176.600 0.023 0.000 1.275 332 E CA 0.575 56.969 56.400 -0.011 0.000 0.714 332 E CB -0.766 28.912 29.700 -0.037 0.000 1.154 332 E HN 0.489 nan 8.360 nan 0.000 0.363 333 S N 0.467 116.220 115.700 0.089 0.000 2.505 333 S HA 0.222 4.704 4.470 0.020 0.000 0.276 333 S C -1.175 173.515 174.600 0.149 0.000 1.274 333 S CA -1.520 56.787 58.200 0.178 0.000 1.053 333 S CB 0.978 64.311 63.200 0.221 0.000 0.919 333 S HN -0.037 nan 8.310 nan 0.000 0.490 334 P HA -0.031 nan 4.420 nan 0.000 0.220 334 P C 1.217 178.712 177.300 0.324 0.000 1.148 334 P CA 0.900 64.058 63.100 0.096 0.000 0.803 334 P CB 0.030 31.616 31.700 -0.189 0.000 0.782 335 L N -1.455 119.994 121.223 0.376 0.000 2.156 335 L HA -0.087 4.265 4.340 0.020 0.000 0.208 335 L C 2.366 179.356 176.870 0.200 0.000 1.095 335 L CA 0.927 55.949 54.840 0.302 0.000 0.770 335 L CB -0.891 41.314 42.059 0.243 0.000 0.914 335 L HN -0.146 nan 8.230 nan 0.000 0.439 336 V N 0.316 120.338 119.914 0.180 0.000 2.379 336 V HA -0.235 3.897 4.120 0.020 0.000 0.245 336 V C 3.037 179.211 176.094 0.134 0.000 1.044 336 V CA 2.159 64.544 62.300 0.142 0.000 1.036 336 V CB -0.827 31.082 31.823 0.144 0.000 0.664 336 V HN 0.596 nan 8.190 nan 0.000 0.453 337 E N -0.100 120.177 120.200 0.129 0.000 2.077 337 E HA -0.210 4.152 4.350 0.020 0.000 0.193 337 E C 2.189 178.859 176.600 0.116 0.000 0.989 337 E CA 1.638 58.097 56.400 0.099 0.000 0.800 337 E CB -0.604 29.128 29.700 0.054 0.000 0.746 337 E HN 0.510 nan 8.360 nan 0.000 0.452 338 L N -0.314 121.012 121.223 0.173 0.000 2.012 338 L HA -0.152 4.200 4.340 0.020 0.000 0.210 338 L C 2.977 179.941 176.870 0.157 0.000 1.073 338 L CA 1.784 56.741 54.840 0.196 0.000 0.748 338 L CB -0.619 41.581 42.059 0.235 0.000 0.891 338 L HN 0.480 nan 8.230 nan 0.000 0.431 339 A N -0.493 122.407 122.820 0.133 0.000 1.883 339 A HA -0.185 4.147 4.320 0.020 0.000 0.217 339 A C 1.283 178.948 177.584 0.135 0.000 1.186 339 A CA 1.014 53.119 52.037 0.114 0.000 0.624 339 A CB -0.482 18.575 19.000 0.094 0.000 0.822 339 A HN 0.544 nan 8.150 nan 0.000 0.444 343 I N 1.207 121.908 120.570 0.217 0.000 2.226 343 I HA -0.166 4.015 4.170 0.020 0.000 0.245 343 I C 2.445 178.663 176.117 0.168 0.000 1.100 343 I CA 2.029 63.443 61.300 0.189 0.000 1.374 343 I CB -0.465 37.638 38.000 0.172 0.000 1.057 343 I HN 0.407 nan 8.210 nan 0.000 0.413 344 G N 0.600 109.490 108.800 0.149 0.000 2.450 344 G HA2 -0.305 3.667 3.960 0.020 0.000 0.220 344 G HA3 -0.305 3.667 3.960 0.020 0.000 0.220 344 G C 1.727 176.709 174.900 0.138 0.000 1.130 344 G CA 1.219 46.382 45.100 0.105 0.000 0.760 344 G HN 0.447 nan 8.290 nan 0.000 0.557 345 K N 0.110 120.657 120.400 0.246 0.000 2.387 345 K HA 0.513 4.844 4.320 0.020 0.000 0.198 345 K C 1.529 178.261 176.600 0.221 0.000 1.022 345 K CA 0.955 57.418 56.287 0.294 0.000 1.128 345 K CB -0.526 32.285 32.500 0.517 0.000 0.853 345 K HN 1.426 nan 8.250 nan 0.000 0.523 346 G N -0.337 108.566 108.800 0.172 0.000 2.141 346 G HA2 -0.203 3.768 3.960 0.020 0.000 0.231 346 G HA3 -0.203 3.768 3.960 0.020 0.000 0.231 346 G C 0.032 174.910 174.900 -0.037 0.000 0.984 346 G CA 0.015 45.136 45.100 0.035 0.000 0.660 346 G HN 0.497 nan 8.290 nan 0.000 0.525 347 Y N 0.743 121.073 120.300 0.050 0.000 2.411 347 Y HA 0.452 5.014 4.550 0.020 0.000 0.333 347 Y C 1.056 176.974 175.900 0.029 0.000 1.186 347 Y CA 0.634 58.753 58.100 0.031 0.000 1.381 347 Y CB 0.678 39.153 38.460 0.026 0.000 1.273 347 Y HN 0.397 nan 8.280 nan 0.000 0.546 348 E N 4.342 124.614 120.200 0.120 0.000 1.893 348 E HA 0.411 4.773 4.350 0.020 0.000 0.269 348 E C -1.280 175.380 176.600 0.101 0.000 1.129 348 E CA -0.580 55.869 56.400 0.081 0.000 0.904 348 E CB 0.165 29.887 29.700 0.037 0.000 1.077 348 E HN 0.519 nan 8.360 nan 0.000 0.407 349 L N 2.196 123.480 121.223 0.102 0.000 2.309 349 L HA 0.643 4.994 4.340 0.020 0.000 0.282 349 L C -0.089 176.817 176.870 0.060 0.000 1.036 349 L CA -0.555 54.336 54.840 0.084 0.000 0.806 349 L CB 1.680 43.796 42.059 0.095 0.000 1.220 349 L HN 0.526 nan 8.230 nan 0.000 0.429 350 R N 5.367 125.896 120.500 0.048 0.000 2.670 350 R HA 0.730 5.081 4.340 0.020 0.000 0.289 350 R C -1.291 175.042 176.300 0.054 0.000 0.965 350 R CA -0.674 55.455 56.100 0.048 0.000 0.899 350 R CB 2.001 32.327 30.300 0.043 0.000 1.173 350 R HN 0.593 nan 8.270 nan 0.000 0.456 351 I N 2.302 122.913 120.570 0.069 0.000 2.545 351 I HA 0.365 4.547 4.170 0.020 0.000 0.292 351 I C -1.122 175.079 176.117 0.139 0.000 1.040 351 I CA -0.815 60.535 61.300 0.084 0.000 1.068 351 I CB 1.897 39.931 38.000 0.057 0.000 1.251 351 I HN 0.455 nan 8.210 nan 0.000 0.424 352 F N 5.872 125.833 119.950 0.018 0.000 2.449 352 F HA 0.539 5.077 4.527 0.020 0.000 0.342 352 F C -0.815 175.056 175.800 0.119 0.000 1.127 352 F CA -0.167 57.869 58.000 0.061 0.000 0.975 352 F CB 0.996 40.030 39.000 0.057 0.000 1.146 352 F HN 0.368 nan 8.300 nan 0.000 0.444 353 D N 6.276 126.391 120.400 -0.474 0.000 2.354 353 D HA 0.123 4.774 4.640 0.020 0.000 0.230 353 D C 0.587 176.640 176.300 -0.412 0.000 1.361 353 D CA -0.332 53.503 54.000 -0.274 0.000 0.992 353 D CB 1.076 41.865 40.800 -0.019 0.000 1.409 353 D HN 0.826 nan 8.370 nan 0.000 0.573 354 R N 2.479 122.687 120.500 -0.487 0.000 2.120 354 R HA -0.074 4.278 4.340 0.020 0.000 0.234 354 R C 0.867 177.119 176.300 -0.079 0.000 1.123 354 R CA 0.864 56.791 56.100 -0.288 0.000 0.975 354 R CB -0.121 30.105 30.300 -0.125 0.000 0.866 354 R HN 0.150 nan 8.270 nan 0.000 0.446 355 N N 0.919 119.590 118.700 -0.047 0.000 2.171 355 N HA -0.070 4.682 4.740 0.020 0.000 0.184 355 N C 1.924 177.473 175.510 0.065 0.000 1.021 355 N CA 1.387 54.441 53.050 0.008 0.000 0.854 355 N CB -0.143 38.340 38.487 -0.007 0.000 0.994 355 N HN 0.085 nan 8.380 nan 0.000 0.426 356 V N 1.584 121.518 119.914 0.032 0.000 2.427 356 V HA -0.171 3.961 4.120 0.020 0.000 0.248 356 V C 2.420 178.538 176.094 0.040 0.000 1.051 356 V CA 1.468 63.798 62.300 0.050 0.000 1.048 356 V CB -0.485 31.365 31.823 0.045 0.000 0.666 356 V HN 0.254 nan 8.190 nan 0.000 0.456 357 E N -0.055 120.143 120.200 -0.003 0.000 2.058 357 E HA -0.284 4.078 4.350 0.020 0.000 0.194 357 E C 2.106 178.728 176.600 0.037 0.000 0.997 357 E CA 1.884 58.278 56.400 -0.011 0.000 0.801 357 E CB -0.487 29.171 29.700 -0.070 0.000 0.746 357 E HN 0.648 nan 8.360 nan 0.000 0.450 358 Y N 0.383 120.657 120.300 -0.044 0.000 2.097 358 Y HA -0.232 4.330 4.550 0.020 0.000 0.282 358 Y C 2.137 178.032 175.900 -0.008 0.000 1.152 358 Y CA 2.164 60.251 58.100 -0.022 0.000 1.136 358 Y CB -0.719 37.728 38.460 -0.021 0.000 0.975 358 Y HN 0.157 nan 8.280 nan 0.000 0.498 359 A N 0.585 123.531 122.820 0.210 0.000 2.019 359 A HA -0.220 4.112 4.320 0.020 0.000 0.219 359 A C 2.360 179.959 177.584 0.026 0.000 1.164 359 A CA 1.620 53.732 52.037 0.125 0.000 0.644 359 A CB -0.860 18.221 19.000 0.135 0.000 0.805 359 A HN 0.557 nan 8.150 nan 0.000 0.449 360 R N 0.012 120.520 120.500 0.013 0.000 2.159 360 R HA -0.129 4.223 4.340 0.020 0.000 0.237 360 R C 1.586 177.863 176.300 -0.038 0.000 1.131 360 R CA 2.085 58.185 56.100 -0.001 0.000 0.982 360 R CB -0.181 30.117 30.300 -0.003 0.000 0.868 360 R HN 0.596 nan 8.270 nan 0.000 0.453 361 V N -5.629 114.225 119.914 -0.099 0.000 3.612 361 V HA 0.346 4.478 4.120 0.020 0.000 0.268 361 V C 0.414 176.406 176.094 -0.169 0.000 1.365 361 V CA 0.610 62.834 62.300 -0.125 0.000 1.044 361 V CB 0.057 31.797 31.823 -0.138 0.000 0.820 361 V HN 0.308 nan 8.190 nan 0.000 0.444 362 H N -1.087 117.836 119.070 -0.244 0.000 3.078 362 H HA 0.853 5.421 4.556 0.020 0.000 0.319 362 H C 0.221 175.510 175.328 -0.065 0.000 0.995 362 H CA -0.036 55.877 56.048 -0.225 0.000 1.417 362 H CB 1.005 30.468 29.762 -0.498 0.000 1.598 362 H HN 1.386 nan 8.280 nan 0.000 0.515 363 G N -0.803 107.994 108.800 -0.005 0.000 2.350 363 G HA2 0.539 4.510 3.960 0.020 0.000 0.282 363 G HA3 0.539 4.510 3.960 0.020 0.000 0.282 363 G C 0.589 175.508 174.900 0.033 0.000 1.314 363 G CA 0.228 45.354 45.100 0.043 0.000 0.915 363 G HN 1.596 nan 8.290 nan 0.000 0.499 364 A N -0.814 122.031 122.820 0.041 0.000 2.348 364 A HA 0.408 4.740 4.320 0.020 0.000 0.224 364 A C 1.124 178.732 177.584 0.039 0.000 1.227 364 A CA 1.041 53.098 52.037 0.034 0.000 0.885 364 A CB -0.111 18.906 19.000 0.030 0.000 0.933 364 A HN 0.594 nan 8.150 nan 0.000 0.506 365 N N 0.013 118.742 118.700 0.047 0.000 2.328 365 N HA 0.103 4.855 4.740 0.020 0.000 0.247 365 N C 0.640 176.208 175.510 0.098 0.000 1.165 365 N CA -0.117 52.971 53.050 0.064 0.000 0.873 365 N CB 0.093 38.599 38.487 0.032 0.000 1.125 365 N HN 0.345 nan 8.380 nan 0.000 0.513 366 K N 0.686 121.128 120.400 0.069 0.000 2.097 366 K HA -0.152 4.180 4.320 0.020 0.000 0.205 366 K C 2.087 178.729 176.600 0.070 0.000 1.050 366 K CA 1.608 57.930 56.287 0.058 0.000 0.938 366 K CB 0.036 32.552 32.500 0.026 0.000 0.718 366 K HN 0.330 nan 8.250 nan 0.000 0.442 367 E N 1.102 121.348 120.200 0.076 0.000 2.038 367 E HA -0.251 4.110 4.350 0.020 0.000 0.195 367 E C 1.704 178.358 176.600 0.090 0.000 1.000 367 E CA 1.691 58.132 56.400 0.069 0.000 0.803 367 E CB -1.223 28.517 29.700 0.068 0.000 0.750 367 E HN 0.475 nan 8.360 nan 0.000 0.448 368 Y N 0.680 120.990 120.300 0.015 0.000 2.128 368 Y HA -0.172 4.390 4.550 0.020 0.000 0.284 368 Y C 2.325 178.233 175.900 0.013 0.000 1.154 368 Y CA 2.254 60.365 58.100 0.018 0.000 1.149 368 Y CB -0.203 38.269 38.460 0.021 0.000 0.976 368 Y HN 0.239 nan 8.280 nan 0.000 0.505 369 I N -0.152 120.543 120.570 0.209 0.000 2.202 369 I HA -0.238 3.944 4.170 0.020 0.000 0.242 369 I C 2.131 178.246 176.117 -0.003 0.000 1.091 369 I CA 1.504 62.868 61.300 0.105 0.000 1.368 369 I CB -0.357 37.715 38.000 0.120 0.000 1.058 369 I HN 0.233 nan 8.210 nan 0.000 0.410 370 E N 0.388 120.593 120.200 0.007 0.000 2.230 370 E HA -0.046 4.316 4.350 0.020 0.000 0.192 370 E C 2.168 178.754 176.600 -0.023 0.000 0.987 370 E CA 1.338 57.733 56.400 -0.008 0.000 0.841 370 E CB 0.036 29.738 29.700 0.003 0.000 0.783 370 E HN 0.576 nan 8.360 nan 0.000 0.481 371 S N 0.642 116.320 115.700 -0.036 0.000 2.599 371 S HA 0.128 4.609 4.470 0.020 0.000 0.236 371 S C 2.095 176.649 174.600 -0.077 0.000 1.077 371 S CA 0.700 58.877 58.200 -0.038 0.000 0.906 371 S CB 0.026 63.216 63.200 -0.017 0.000 0.804 371 S HN 0.148 nan 8.310 nan 0.000 0.497 372 K N 1.317 121.610 120.400 -0.178 0.000 2.098 372 K HA 0.454 4.786 4.320 0.020 0.000 0.203 372 K C 1.165 177.622 176.600 -0.238 0.000 1.051 372 K CA 1.220 57.339 56.287 -0.280 0.000 0.957 372 K CB -0.862 31.277 32.500 -0.602 0.000 0.738 372 K HN 1.068 nan 8.250 nan 0.000 0.447 373 I N -3.424 116.964 120.570 -0.303 0.000 2.998 373 I HA 0.336 4.518 4.170 0.020 0.000 0.338 373 I C -2.380 173.560 176.117 -0.296 0.000 1.413 373 I CA -1.786 59.333 61.300 -0.301 0.000 0.880 373 I CB 1.844 39.623 38.000 -0.368 0.000 2.051 373 I HN -0.147 nan 8.210 nan 0.000 0.561 374 P HA -0.175 nan 4.420 nan 0.000 0.218 374 P C 1.533 178.808 177.300 -0.042 0.000 1.149 374 P CA 1.582 64.654 63.100 -0.047 0.000 0.817 374 P CB -0.302 31.409 31.700 0.018 0.000 0.785 375 H N -1.299 117.763 119.070 -0.014 0.000 2.489 375 H HA 0.012 4.580 4.556 0.020 0.000 0.293 375 H C 1.297 176.636 175.328 0.017 0.000 1.066 375 H CA 1.010 57.060 56.048 0.003 0.000 1.305 375 H CB -1.076 28.687 29.762 0.002 0.000 1.386 375 H HN 0.020 nan 8.280 nan 0.000 0.551 376 V N 1.188 120.822 119.914 -0.467 0.000 2.690 376 V HA -0.131 4.001 4.120 0.020 0.000 0.240 376 V C 2.838 178.865 176.094 -0.112 0.000 1.078 376 V CA 1.250 63.401 62.300 -0.249 0.000 1.102 376 V CB 0.040 31.680 31.823 -0.305 0.000 0.800 376 V HN 0.582 nan 8.190 nan 0.000 0.479 377 S N 1.385 117.012 115.700 -0.121 0.000 2.423 377 S HA -0.165 4.317 4.470 0.020 0.000 0.231 377 S C 2.027 176.611 174.600 -0.026 0.000 1.014 377 S CA 1.450 59.621 58.200 -0.050 0.000 0.965 377 S CB -0.643 62.534 63.200 -0.038 0.000 0.785 377 S HN 0.683 nan 8.310 nan 0.000 0.495 378 S N 1.686 117.371 115.700 -0.025 0.000 2.507 378 S HA 0.142 4.624 4.470 0.020 0.000 0.235 378 S C 1.458 176.064 174.600 0.010 0.000 0.988 378 S CA 0.473 58.672 58.200 -0.001 0.000 0.944 378 S CB -0.790 62.416 63.200 0.010 0.000 0.762 378 S HN 0.595 nan 8.310 nan 0.000 0.526 379 L N 0.617 121.845 121.223 0.009 0.000 2.592 379 L HA 0.388 4.740 4.340 0.020 0.000 0.227 379 L C 0.378 177.266 176.870 0.029 0.000 1.127 379 L CA -0.224 54.631 54.840 0.025 0.000 0.884 379 L CB -0.309 41.770 42.059 0.033 0.000 1.065 379 L HN 0.238 nan 8.230 nan 0.000 0.457 380 L N 0.729 121.962 121.223 0.017 0.000 2.456 380 L HA 0.132 4.484 4.340 0.020 0.000 0.272 380 L C -0.332 176.557 176.870 0.031 0.000 1.189 380 L CA 0.061 54.910 54.840 0.015 0.000 0.846 380 L CB 1.011 43.062 42.059 -0.012 0.000 1.111 380 L HN -0.173 nan 8.230 nan 0.000 0.475 381 V N 2.195 122.145 119.914 0.060 0.000 2.531 381 V HA 0.140 4.272 4.120 0.020 0.000 0.301 381 V C 0.622 176.797 176.094 0.135 0.000 1.034 381 V CA -0.375 61.983 62.300 0.097 0.000 0.865 381 V CB 1.790 33.686 31.823 0.122 0.000 0.995 381 V HN 0.900 nan 8.190 nan 0.000 0.424 382 S N 1.972 117.733 115.700 0.102 0.000 2.419 382 S HA -0.091 4.391 4.470 0.020 0.000 0.233 382 S C 0.631 175.394 174.600 0.273 0.000 1.016 382 S CA 0.956 59.225 58.200 0.115 0.000 0.974 382 S CB -0.084 63.163 63.200 0.078 0.000 0.786 382 S HN 0.894 nan 8.310 nan 0.000 0.492 383 D N 0.535 121.083 120.400 0.248 0.000 2.329 383 D HA 0.298 4.950 4.640 0.020 0.000 0.232 383 D C 0.643 177.049 176.300 0.177 0.000 1.088 383 D CA -0.562 53.567 54.000 0.215 0.000 0.835 383 D CB 1.163 42.025 40.800 0.103 0.000 1.078 383 D HN -0.088 nan 8.370 nan 0.000 0.495 384 L N 4.636 125.853 121.223 -0.010 0.000 2.042 384 L HA -0.069 4.283 4.340 0.020 0.000 0.210 384 L C 1.923 178.678 176.870 -0.192 0.000 1.076 384 L CA 2.962 57.546 54.840 -0.425 0.000 0.749 384 L CB -0.926 40.655 42.059 -0.796 0.000 0.893 384 L HN 0.603 nan 8.230 nan 0.000 0.432 385 D N -1.418 118.915 120.400 -0.110 0.000 2.265 385 D HA -0.263 4.389 4.640 0.020 0.000 0.208 385 D C 2.011 178.284 176.300 -0.044 0.000 0.977 385 D CA 1.287 55.242 54.000 -0.074 0.000 0.871 385 D CB -0.466 40.306 40.800 -0.047 0.000 0.925 385 D HN 0.724 nan 8.370 nan 0.000 0.485 386 E N -0.556 119.635 120.200 -0.014 0.000 2.122 386 E HA -0.050 4.311 4.350 0.020 0.000 0.190 386 E C 2.204 178.804 176.600 -0.000 0.000 0.977 386 E CA 0.664 57.066 56.400 0.003 0.000 0.820 386 E CB 0.268 29.986 29.700 0.030 0.000 0.770 386 E HN 0.387 nan 8.360 nan 0.000 0.462 387 V N 0.620 120.535 119.914 0.002 0.000 2.358 387 V HA -0.217 3.914 4.120 0.020 0.000 0.246 387 V C 2.344 178.410 176.094 -0.046 0.000 1.047 387 V CA 1.248 63.547 62.300 -0.003 0.000 1.035 387 V CB -0.143 31.694 31.823 0.022 0.000 0.658 387 V HN 0.194 nan 8.190 nan 0.000 0.452 388 V N 0.274 120.140 119.914 -0.080 0.000 2.307 388 V HA -0.219 3.913 4.120 0.020 0.000 0.245 388 V C 2.710 178.766 176.094 -0.064 0.000 1.045 388 V CA 2.021 64.265 62.300 -0.093 0.000 1.024 388 V CB -1.080 30.675 31.823 -0.114 0.000 0.651 388 V HN 0.548 nan 8.190 nan 0.000 0.449 389 A N -0.064 122.727 122.820 -0.049 0.000 1.933 389 A HA -0.202 4.130 4.320 0.020 0.000 0.218 389 A C 2.457 180.024 177.584 -0.028 0.000 1.175 389 A CA 2.218 54.233 52.037 -0.036 0.000 0.628 389 A CB -0.606 18.377 19.000 -0.027 0.000 0.814 389 A HN 0.606 nan 8.150 nan 0.000 0.444 390 S N -0.960 114.728 115.700 -0.021 0.000 2.593 390 S HA 0.196 4.678 4.470 0.020 0.000 0.217 390 S C 0.528 175.120 174.600 -0.013 0.000 0.966 390 S CA 0.446 58.639 58.200 -0.012 0.000 0.914 390 S CB -0.259 62.940 63.200 -0.002 0.000 0.776 390 S HN 0.329 nan 8.310 nan 0.000 0.523 391 S N 1.442 117.128 115.700 -0.024 0.000 2.593 391 S HA 0.442 4.923 4.470 0.020 0.000 0.297 391 S C -0.132 174.448 174.600 -0.034 0.000 1.112 391 S CA -0.754 57.432 58.200 -0.023 0.000 1.043 391 S CB 1.631 64.811 63.200 -0.033 0.000 1.054 391 S HN 0.302 nan 8.310 nan 0.000 0.516 392 D N 0.596 120.980 120.400 -0.027 0.000 2.259 392 D HA 0.102 4.754 4.640 0.020 0.000 0.216 392 D C 0.125 176.384 176.300 -0.068 0.000 0.961 392 D CA 0.870 54.845 54.000 -0.042 0.000 0.878 392 D CB 0.266 41.052 40.800 -0.024 0.000 1.009 392 D HN 0.238 nan 8.370 nan 0.000 0.490 393 V N 2.203 122.088 119.914 -0.048 0.000 2.384 393 V HA 0.324 4.456 4.120 0.020 0.000 0.287 393 V C -0.157 175.893 176.094 -0.074 0.000 1.020 393 V CA -0.561 61.701 62.300 -0.063 0.000 0.850 393 V CB 1.845 33.666 31.823 -0.004 0.000 0.987 393 V HN -0.036 nan 8.190 nan 0.000 0.436 394 L N 5.797 126.960 121.223 -0.101 0.000 2.305 394 L HA 0.634 4.986 4.340 0.020 0.000 0.284 394 L C -0.323 176.464 176.870 -0.139 0.000 1.013 394 L CA -0.653 54.108 54.840 -0.130 0.000 0.819 394 L CB 1.880 43.846 42.059 -0.155 0.000 1.227 394 L HN 0.530 nan 8.230 nan 0.000 0.417 395 V N 5.391 125.214 119.914 -0.153 0.000 2.357 395 V HA 0.408 4.539 4.120 0.020 0.000 0.284 395 V C -0.472 175.512 176.094 -0.184 0.000 1.018 395 V CA -0.621 61.589 62.300 -0.150 0.000 0.841 395 V CB 1.420 33.155 31.823 -0.146 0.000 0.991 395 V HN 0.469 nan 8.190 nan 0.000 0.437 396 L N 7.472 128.615 121.223 -0.133 0.000 2.363 396 L HA 0.471 4.823 4.340 0.020 0.000 0.286 396 L C 1.407 178.310 176.870 0.055 0.000 1.106 396 L CA 0.931 55.730 54.840 -0.067 0.000 0.859 396 L CB 0.112 42.230 42.059 0.098 0.000 1.223 396 L HN 0.835 nan 8.230 nan 0.000 0.446 397 G N 3.150 111.970 108.800 0.033 0.000 2.510 397 G HA2 -0.029 3.943 3.960 0.020 0.000 0.212 397 G HA3 -0.029 3.943 3.960 0.020 0.000 0.212 397 G C 0.550 175.556 174.900 0.176 0.000 1.151 397 G CA 0.238 45.353 45.100 0.025 0.000 0.817 397 G HN 0.639 nan 8.290 nan 0.000 0.534 398 N N -1.816 117.079 118.700 0.326 0.000 2.774 398 N HA 0.452 5.204 4.740 0.020 0.000 0.264 398 N C 0.165 175.935 175.510 0.432 0.000 1.415 398 N CA -0.280 52.956 53.050 0.310 0.000 0.815 398 N CB 0.802 39.423 38.487 0.222 0.000 1.514 398 N HN -0.050 nan 8.380 nan 0.000 0.523 399 G N -0.590 108.343 108.800 0.222 0.000 3.455 399 G HA2 0.056 4.028 3.960 0.020 0.000 0.250 399 G HA3 0.056 4.028 3.960 0.020 0.000 0.250 399 G C -0.568 174.420 174.900 0.146 0.000 1.071 399 G CA -0.261 44.931 45.100 0.153 0.000 1.812 399 G HN 0.634 nan 8.290 nan 0.000 0.643 400 D N 0.522 120.973 120.400 0.085 0.000 2.348 400 D HA 0.317 4.969 4.640 0.020 0.000 0.253 400 D C 1.506 177.636 176.300 -0.283 0.000 1.161 400 D CA 0.276 54.094 54.000 -0.303 0.000 0.876 400 D CB 1.163 41.484 40.800 -0.798 0.000 1.160 400 D HN 0.336 nan 8.370 nan 0.000 0.459 401 E N 3.781 123.901 120.200 -0.132 0.000 2.267 401 E HA -0.149 4.213 4.350 0.020 0.000 0.197 401 E C 2.143 178.659 176.600 -0.140 0.000 0.998 401 E CA 0.835 57.211 56.400 -0.040 0.000 0.830 401 E CB -0.676 29.005 29.700 -0.031 0.000 0.751 401 E HN 0.690 nan 8.360 nan 0.000 0.491 402 L N -0.846 120.186 121.223 -0.317 0.000 2.261 402 L HA -0.102 4.250 4.340 0.020 0.000 0.216 402 L C 1.766 178.549 176.870 -0.145 0.000 1.114 402 L CA 0.977 55.663 54.840 -0.257 0.000 0.777 402 L CB -0.218 41.678 42.059 -0.273 0.000 0.910 402 L HN 0.370 nan 8.230 nan 0.000 0.440 403 F N -2.466 117.364 119.950 -0.200 0.000 2.776 403 F HA 0.052 4.591 4.527 0.019 0.000 0.300 403 F C 2.048 177.554 175.800 -0.489 0.000 1.116 403 F CA -0.316 57.420 58.000 -0.440 0.000 1.375 403 F CB -1.308 37.258 39.000 -0.723 0.000 1.109 403 F HN -0.219 nan 8.300 nan 0.000 0.585 404 V N 1.045 120.890 119.914 -0.115 0.000 2.255 404 V HA -0.323 3.809 4.120 0.020 0.000 0.247 404 V C 2.516 178.585 176.094 -0.042 0.000 1.051 404 V CA 2.587 64.878 62.300 -0.014 0.000 1.018 404 V CB -1.381 30.491 31.823 0.081 0.000 0.641 404 V HN 0.442 nan 8.190 nan 0.000 0.445 405 D N -0.165 120.210 120.400 -0.041 0.000 2.158 405 D HA -0.242 4.410 4.640 0.020 0.000 0.197 405 D C 2.059 178.323 176.300 -0.060 0.000 0.995 405 D CA 1.767 55.742 54.000 -0.042 0.000 0.846 405 D CB -0.458 40.318 40.800 -0.041 0.000 0.941 405 D HN 0.367 nan 8.370 nan 0.000 0.456 406 L N 0.101 121.274 121.223 -0.083 0.000 2.083 406 L HA -0.042 4.310 4.340 0.020 0.000 0.209 406 L C 2.531 179.342 176.870 -0.099 0.000 1.083 406 L CA 1.629 56.407 54.840 -0.104 0.000 0.752 406 L CB -0.322 41.650 42.059 -0.146 0.000 0.899 406 L HN 0.222 nan 8.230 nan 0.000 0.433 407 V N 0.158 120.009 119.914 -0.105 0.000 2.591 407 V HA -0.135 3.997 4.120 0.020 0.000 0.249 407 V C 2.075 178.148 176.094 -0.036 0.000 1.053 407 V CA 1.692 63.952 62.300 -0.067 0.000 1.068 407 V CB -0.772 31.025 31.823 -0.044 0.000 0.689 407 V HN 0.544 nan 8.190 nan 0.000 0.462 408 N N 0.422 119.101 118.700 -0.034 0.000 2.373 408 N HA 0.051 4.803 4.740 0.020 0.000 0.181 408 N C 0.851 176.342 175.510 -0.031 0.000 1.082 408 N CA 0.818 53.850 53.050 -0.029 0.000 0.885 408 N CB 0.360 38.832 38.487 -0.024 0.000 0.977 408 N HN 0.566 nan 8.380 nan 0.000 0.462 409 K N 1.079 121.457 120.400 -0.037 0.000 3.029 409 K HA 0.286 4.617 4.320 0.020 0.000 0.169 409 K C -0.387 176.187 176.600 -0.043 0.000 1.090 409 K CA -0.525 55.741 56.287 -0.035 0.000 0.883 409 K CB -0.475 32.006 32.500 -0.033 0.000 1.080 409 K HN -0.103 nan 8.250 nan 0.000 0.613 410 T N 3.728 118.256 114.554 -0.044 0.000 2.794 410 T HA 0.413 4.775 4.350 0.020 0.000 0.296 410 T C -2.022 172.650 174.700 -0.047 0.000 0.949 410 T CA -0.933 61.136 62.100 -0.053 0.000 1.101 410 T CB 0.832 69.669 68.868 -0.052 0.000 0.905 410 T HN 0.440 nan 8.240 nan 0.000 0.516 411 P HA 0.147 nan 4.420 nan 0.000 0.268 411 P C 0.116 177.388 177.300 -0.046 0.000 1.208 411 P CA -0.442 62.631 63.100 -0.046 0.000 0.777 411 P CB 0.317 31.987 31.700 -0.050 0.000 0.875 412 S N 0.748 116.425 115.700 -0.038 0.000 2.573 412 S HA 0.354 4.835 4.470 0.020 0.000 0.277 412 S C 1.190 175.765 174.600 -0.043 0.000 1.346 412 S CA 0.156 58.334 58.200 -0.037 0.000 1.034 412 S CB -0.170 63.012 63.200 -0.029 0.000 0.879 412 S HN 1.068 nan 8.310 nan 0.000 0.528 413 G N 1.040 109.812 108.800 -0.046 0.000 2.160 413 G HA2 -0.188 3.784 3.960 0.020 0.000 0.251 413 G HA3 -0.188 3.784 3.960 0.020 0.000 0.251 413 G C -0.119 174.740 174.900 -0.067 0.000 1.008 413 G CA 0.368 45.437 45.100 -0.052 0.000 0.724 413 G HN 0.749 nan 8.290 nan 0.000 0.514 414 K N -0.308 120.045 120.400 -0.078 0.000 2.221 414 K HA 0.690 5.022 4.320 0.020 0.000 0.243 414 K C -0.103 176.419 176.600 -0.130 0.000 0.968 414 K CA -0.807 55.421 56.287 -0.097 0.000 0.846 414 K CB 1.569 34.015 32.500 -0.090 0.000 1.141 414 K HN 0.053 nan 8.250 nan 0.000 0.434 415 K N 1.826 122.123 120.400 -0.172 0.000 2.413 415 K HA 0.383 4.715 4.320 0.020 0.000 0.257 415 K C -0.626 175.878 176.600 -0.161 0.000 0.946 415 K CA -1.051 55.092 56.287 -0.241 0.000 0.823 415 K CB 1.376 33.560 32.500 -0.527 0.000 1.109 415 K HN 0.240 nan 8.250 nan 0.000 0.427 416 L N 2.557 123.714 121.223 -0.109 0.000 2.307 416 L HA 0.394 4.746 4.340 0.020 0.000 0.282 416 L C -0.316 176.529 176.870 -0.041 0.000 1.051 416 L CA -0.744 54.053 54.840 -0.072 0.000 0.804 416 L CB 1.643 43.676 42.059 -0.042 0.000 1.197 416 L HN 0.251 nan 8.230 nan 0.000 0.431 417 V N 3.012 122.898 119.914 -0.047 0.000 2.349 417 V HA 0.278 4.410 4.120 0.020 0.000 0.284 417 V C -0.715 175.351 176.094 -0.046 0.000 1.014 417 V CA -0.821 61.449 62.300 -0.052 0.000 0.826 417 V CB 1.600 33.382 31.823 -0.069 0.000 1.009 417 V HN 0.647 nan 8.190 nan 0.000 0.431 418 D N 4.644 125.041 120.400 -0.005 0.000 2.396 418 D HA 0.340 4.992 4.640 0.020 0.000 0.225 418 D C 0.687 177.030 176.300 0.072 0.000 1.121 418 D CA -0.179 53.908 54.000 0.144 0.000 0.853 418 D CB 1.377 42.410 40.800 0.388 0.000 1.043 418 D HN 0.439 nan 8.370 nan 0.000 0.500 419 L N 2.735 123.992 121.223 0.057 0.000 2.607 419 L HA 0.119 4.471 4.340 0.020 0.000 0.228 419 L C 1.376 178.380 176.870 0.223 0.000 1.123 419 L CA -0.088 54.743 54.840 -0.013 0.000 0.890 419 L CB 0.350 42.204 42.059 -0.342 0.000 1.103 419 L HN 0.290 nan 8.230 nan 0.000 0.468 420 V N -0.754 119.369 119.914 0.348 0.000 2.854 420 V HA 0.369 4.501 4.120 0.020 0.000 0.236 420 V C 1.372 177.548 176.094 0.137 0.000 1.157 420 V CA 0.983 63.413 62.300 0.215 0.000 1.187 420 V CB 0.609 32.473 31.823 0.068 0.000 0.949 420 V HN 0.454 nan 8.190 nan 0.000 0.488 421 G N -0.239 108.659 108.800 0.163 0.000 2.161 421 G HA2 -0.120 3.852 3.960 0.020 0.000 0.140 421 G HA3 -0.120 3.852 3.960 0.020 0.000 0.140 421 G C -0.164 174.592 174.900 -0.240 0.000 1.040 421 G CA -0.544 44.377 45.100 -0.298 0.000 0.735 421 G HN 0.182 nan 8.290 nan 0.000 0.496 425 H N -0.361 118.715 119.070 0.010 0.000 3.379 425 H HA 0.649 5.217 4.556 0.020 0.000 0.298 425 H C 0.183 175.576 175.328 0.108 0.000 1.672 425 H CA 0.424 56.490 56.048 0.029 0.000 1.446 425 H CB -0.089 29.694 29.762 0.036 0.000 1.710 425 H HN 0.020 nan 8.280 nan 0.000 0.791 426 T N -1.506 113.220 114.554 0.287 0.000 2.810 426 T HA 0.224 4.585 4.350 0.020 0.000 0.277 426 T C 0.299 175.144 174.700 0.242 0.000 0.973 426 T CA -0.741 61.532 62.100 0.289 0.000 0.949 426 T CB 0.103 69.085 68.868 0.189 0.000 1.075 426 T HN 0.363 nan 8.240 nan 0.000 0.537 427 T N 2.470 117.141 114.554 0.195 0.000 2.905 427 T HA 0.365 4.727 4.350 0.020 0.000 0.299 427 T C 0.723 175.473 174.700 0.084 0.000 1.024 427 T CA 0.298 62.462 62.100 0.107 0.000 1.151 427 T CB -0.272 68.619 68.868 0.038 0.000 0.987 427 T HN 0.981 nan 8.240 nan 0.000 0.535 428 T N -0.583 114.012 114.554 0.069 0.000 2.831 428 T HA 0.694 5.056 4.350 0.020 0.000 0.287 428 T C 1.502 176.221 174.700 0.032 0.000 1.070 428 T CA -0.437 61.693 62.100 0.050 0.000 1.010 428 T CB 1.330 70.229 68.868 0.052 0.000 1.264 428 T HN 0.374 nan 8.240 nan 0.000 0.532 429 A N -0.209 122.624 122.820 0.021 0.000 2.070 429 A HA 0.173 4.504 4.320 0.020 0.000 0.220 429 A C 2.515 180.088 177.584 -0.018 0.000 1.159 429 A CA 2.292 54.335 52.037 0.010 0.000 0.656 429 A CB -1.522 17.481 19.000 0.005 0.000 0.800 429 A HN 1.162 nan 8.150 nan 0.000 0.453 430 Q N -1.544 118.245 119.800 -0.018 0.000 2.373 430 Q HA 0.653 5.005 4.340 0.020 0.000 0.210 430 Q C 0.827 176.798 176.000 -0.048 0.000 0.913 430 Q CA 1.139 56.914 55.803 -0.047 0.000 0.911 430 Q CB -0.298 28.421 28.738 -0.032 0.000 1.040 430 Q HN 1.498 nan 8.270 nan 0.000 0.521 431 A N 0.993 123.810 122.820 -0.006 0.000 2.427 431 A HA 0.602 4.934 4.320 0.020 0.000 0.298 431 A C -0.947 176.660 177.584 0.039 0.000 1.036 431 A CA -0.303 51.743 52.037 0.016 0.000 0.701 431 A CB 1.135 20.161 19.000 0.043 0.000 1.250 431 A HN 0.454 nan 8.150 nan 0.000 0.412 432 E N 2.105 122.314 120.200 0.015 0.000 2.248 432 E HA 0.675 5.036 4.350 0.020 0.000 0.267 432 E C -0.009 176.491 176.600 -0.168 0.000 0.877 432 E CA -0.835 55.541 56.400 -0.040 0.000 0.759 432 E CB 2.080 31.763 29.700 -0.029 0.000 1.182 432 E HN 0.730 nan 8.360 nan 0.000 0.418 433 G N 1.820 110.360 108.800 -0.434 0.000 2.437 433 G HA2 0.305 4.277 3.960 0.020 0.000 0.319 433 G HA3 0.305 4.277 3.960 0.020 0.000 0.319 433 G C 0.291 174.551 174.900 -1.067 0.000 1.158 433 G CA -0.872 43.493 45.100 -1.224 0.000 0.899 433 G HN 0.756 nan 8.290 nan 0.000 0.502 434 I N -0.418 119.464 120.570 -1.147 0.000 2.439 434 I HA -0.036 4.146 4.170 0.020 0.000 0.251 434 I C 0.970 176.775 176.117 -0.519 0.000 1.139 434 I CA 0.882 61.820 61.300 -0.603 0.000 1.438 434 I CB 0.303 38.114 38.000 -0.315 0.000 1.085 434 I HN 0.346 nan 8.210 nan 0.000 0.427 435 C N 0.670 119.501 119.300 -0.781 0.000 3.101 435 C HA 0.368 4.840 4.460 0.020 0.000 0.253 435 C C -0.609 174.530 174.990 0.248 0.000 1.754 435 C CA -0.802 58.166 59.018 -0.085 0.000 1.756 435 C CB -1.838 26.044 27.740 0.237 0.000 3.227 435 C HN 0.694 nan 8.230 nan 0.000 0.483 436 W N 0.000 121.318 121.300 0.030 0.000 2.388 436 W HA 0.000 4.671 4.660 0.019 0.000 0.303 436 W CA 0.000 57.364 57.345 0.031 0.000 1.226 436 W CB 0.000 29.481 29.460 0.035 0.000 1.126 436 W HN 0.000 nan 8.180 nan 0.000 0.535