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 2iyp_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQANFGVVGM AVMGKNLALN VESRGYTVAI YNRTTSKTEE VFKEHQDKNL DATA SEQUENCE VFTKTLEEFV GSLEKPRRIM LMVQAGAATD ATIKSLLPLL DIGDILIDGG DATA SEQUENCE NTHFPDTMRR NAELADSGIN FIGTGVSGGE KGALLGPSMM PGGQKEAYDL DATA SEQUENCE VAPIFEQIAA KAPQDGKPCV AYMGANGAGH YVKMVHNGIE YGDMQLIAES DATA SEQUENCE YDLLKRILGL SNAEIQAIFE EWNEGELDSY LIEITKEVLK RKDDEGEGYI DATA SEQUENCE VDKILDKAGN KGTGKWTSES ALDLGVPLPL ITESVFARYI STYKDERVKA DATA SEQUENCE SKVLSGPALD FSGDKKEVIE KIRKALYFSK IMSYAQGFAQ LRKASEEFDW DATA SEQUENCE DLPYGTIAQI WRAGCIIRAE FLQNITDAFD KDSELENLLL DDYFVDITKR DATA SEQUENCE YQEAVRDVVS LAVQAGTPIP TFTSAISYYD SYRSENLPAN LIQAQRDYFG DATA SEQUENCE AHTYERTDKA GIFHYDWYT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.016 52.037 -0.036 0.000 0.836 2 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 3 Q N -0.357 119.435 119.800 -0.014 0.000 2.139 3 Q HA 0.620 4.976 4.340 0.027 0.000 0.219 3 Q C 0.071 176.085 176.000 0.023 0.000 0.805 3 Q CA 0.525 56.334 55.803 0.010 0.000 1.024 3 Q CB 0.826 29.576 28.738 0.019 0.000 1.163 3 Q HN 1.069 nan 8.270 nan 0.000 0.485 4 A N 0.746 123.567 122.820 0.001 0.000 2.350 4 A HA 0.536 4.872 4.320 0.027 0.000 0.324 4 A C -0.431 177.173 177.584 0.034 0.000 1.118 4 A CA -0.736 51.315 52.037 0.023 0.000 0.783 4 A CB 1.086 20.073 19.000 -0.021 0.000 1.236 4 A HN 0.381 nan 8.150 nan 0.000 0.457 5 N N -0.085 118.682 118.700 0.111 0.000 2.409 5 N HA 0.240 4.997 4.740 0.027 0.000 0.174 5 N C -0.697 174.903 175.510 0.151 0.000 1.037 5 N CA 0.630 53.765 53.050 0.141 0.000 0.898 5 N CB 0.420 39.071 38.487 0.273 0.000 1.010 5 N HN 0.593 nan 8.380 nan 0.000 0.445 6 F N -0.213 119.707 119.950 -0.050 0.000 2.665 6 F HA 0.572 5.115 4.527 0.027 0.000 0.308 6 F C -1.273 174.519 175.800 -0.014 0.000 1.112 6 F CA -0.833 57.130 58.000 -0.062 0.000 0.972 6 F CB 1.667 40.597 39.000 -0.115 0.000 1.295 6 F HN -0.175 nan 8.300 nan 0.000 0.440 7 G N 3.057 111.577 108.800 -0.467 0.000 2.617 7 G HA2 0.582 4.558 3.960 0.027 0.000 0.306 7 G HA3 0.582 4.558 3.960 0.027 0.000 0.306 7 G C -2.346 172.564 174.900 0.017 0.000 1.360 7 G CA -0.866 44.176 45.100 -0.097 0.000 0.983 7 G HN 0.933 nan 8.290 nan 0.000 0.496 8 V N 2.630 122.708 119.914 0.274 0.000 2.604 8 V HA 0.766 4.902 4.120 0.027 0.000 0.305 8 V C -0.872 175.255 176.094 0.055 0.000 1.043 8 V CA -0.588 61.808 62.300 0.159 0.000 0.888 8 V CB 1.793 33.730 31.823 0.191 0.000 0.995 8 V HN 0.574 nan 8.190 nan 0.000 0.429 9 V N 5.708 125.602 119.914 -0.033 0.000 2.435 9 V HA 0.924 5.060 4.120 0.027 0.000 0.290 9 V C 0.582 176.652 176.094 -0.040 0.000 1.030 9 V CA 0.384 62.618 62.300 -0.109 0.000 0.881 9 V CB 0.923 32.686 31.823 -0.099 0.000 0.983 9 V HN 1.707 nan 8.190 nan 0.000 0.445 10 G N 5.492 114.240 108.800 -0.086 0.000 3.035 10 G HA2 -0.109 3.867 3.960 0.027 0.000 0.674 10 G HA3 -0.109 3.867 3.960 0.027 0.000 0.674 10 G C -0.400 174.474 174.900 -0.044 0.000 1.159 10 G CA -0.711 44.350 45.100 -0.065 0.000 1.098 10 G HN 0.428 nan 8.290 nan 0.000 0.473 11 M N 1.378 120.937 119.600 -0.069 0.000 2.626 11 M HA 0.353 4.849 4.480 0.027 0.000 0.262 11 M C 1.383 177.680 176.300 -0.005 0.000 1.256 11 M CA 0.106 55.392 55.300 -0.024 0.000 0.981 11 M CB -0.242 32.343 32.600 -0.025 0.000 1.492 11 M HN 0.966 nan 8.290 nan 0.000 0.474 12 A N 0.359 123.174 122.820 -0.008 0.000 2.386 12 A HA 0.321 4.657 4.320 0.027 0.000 0.246 12 A C 1.622 179.217 177.584 0.017 0.000 1.089 12 A CA -0.348 51.692 52.037 0.005 0.000 0.790 12 A CB 0.498 19.500 19.000 0.003 0.000 1.042 12 A HN 0.216 nan 8.150 nan 0.000 0.497 13 V N 1.467 121.394 119.914 0.021 0.000 2.250 13 V HA -0.355 3.781 4.120 0.027 0.000 0.253 13 V C 2.566 178.674 176.094 0.023 0.000 1.065 13 V CA 2.525 64.841 62.300 0.026 0.000 1.039 13 V CB -0.868 30.970 31.823 0.025 0.000 0.647 13 V HN 0.864 nan 8.190 nan 0.000 0.446 14 M N -0.054 119.558 119.600 0.020 0.000 2.082 14 M HA -0.179 4.317 4.480 0.027 0.000 0.258 14 M C 2.306 178.620 176.300 0.025 0.000 1.069 14 M CA 2.408 57.719 55.300 0.018 0.000 1.102 14 M CB -1.631 30.980 32.600 0.019 0.000 1.336 14 M HN 0.533 nan 8.290 nan 0.000 0.404 15 G N -0.070 108.748 108.800 0.031 0.000 2.433 15 G HA2 -0.262 3.714 3.960 0.027 0.000 0.216 15 G HA3 -0.262 3.714 3.960 0.027 0.000 0.216 15 G C 1.648 176.576 174.900 0.047 0.000 1.186 15 G CA 1.214 46.340 45.100 0.043 0.000 0.779 15 G HN 0.457 nan 8.290 nan 0.000 0.543 16 K N 0.367 120.789 120.400 0.037 0.000 2.000 16 K HA -0.227 4.109 4.320 0.027 0.000 0.218 16 K C 2.392 179.001 176.600 0.015 0.000 1.053 16 K CA 1.793 58.101 56.287 0.036 0.000 0.946 16 K CB -0.331 32.195 32.500 0.043 0.000 0.723 16 K HN 0.158 nan 8.250 nan 0.000 0.446 17 N N 1.064 119.770 118.700 0.010 0.000 2.132 17 N HA -0.210 4.547 4.740 0.027 0.000 0.191 17 N C 1.732 177.238 175.510 -0.007 0.000 1.015 17 N CA 1.167 54.213 53.050 -0.006 0.000 0.864 17 N CB -0.344 38.143 38.487 0.001 0.000 1.006 17 N HN 0.217 nan 8.380 nan 0.000 0.430 18 L N 0.440 121.670 121.223 0.012 0.000 2.056 18 L HA -0.044 4.312 4.340 0.027 0.000 0.207 18 L C 2.073 178.972 176.870 0.048 0.000 1.078 18 L CA 1.482 56.332 54.840 0.017 0.000 0.749 18 L CB -0.595 41.488 42.059 0.040 0.000 0.901 18 L HN 0.142 nan 8.230 nan 0.000 0.433 19 A N -0.557 122.315 122.820 0.088 0.000 1.883 19 A HA -0.199 4.138 4.320 0.027 0.000 0.217 19 A C 2.111 179.728 177.584 0.055 0.000 1.186 19 A CA 1.855 53.963 52.037 0.119 0.000 0.624 19 A CB -0.885 18.193 19.000 0.130 0.000 0.822 19 A HN 0.386 nan 8.150 nan 0.000 0.444 20 L N 0.493 121.711 121.223 -0.009 0.000 2.046 20 L HA -0.168 4.188 4.340 0.027 0.000 0.208 20 L C 2.336 179.193 176.870 -0.022 0.000 1.077 20 L CA 1.984 56.788 54.840 -0.060 0.000 0.747 20 L CB -1.803 40.163 42.059 -0.156 0.000 0.896 20 L HN 0.521 nan 8.230 nan 0.000 0.432 21 N N 0.281 118.969 118.700 -0.019 0.000 2.043 21 N HA -0.165 4.591 4.740 0.027 0.000 0.193 21 N C 1.896 177.400 175.510 -0.011 0.000 1.037 21 N CA 1.665 54.702 53.050 -0.022 0.000 0.851 21 N CB -0.172 38.289 38.487 -0.043 0.000 1.027 21 N HN 0.120 nan 8.380 nan 0.000 0.422 22 V N 1.706 121.605 119.914 -0.026 0.000 2.287 22 V HA -0.179 3.957 4.120 0.027 0.000 0.248 22 V C 2.569 178.721 176.094 0.097 0.000 1.053 22 V CA 1.857 64.129 62.300 -0.047 0.000 1.027 22 V CB -0.673 31.058 31.823 -0.153 0.000 0.646 22 V HN 0.404 nan 8.190 nan 0.000 0.447 23 E N 0.990 121.248 120.200 0.097 0.000 2.070 23 E HA -0.260 4.106 4.350 0.027 0.000 0.197 23 E C 2.436 179.093 176.600 0.094 0.000 1.004 23 E CA 2.114 58.584 56.400 0.117 0.000 0.805 23 E CB -0.348 29.401 29.700 0.080 0.000 0.744 23 E HN 0.727 nan 8.360 nan 0.000 0.451 24 S N 0.045 115.780 115.700 0.058 0.000 2.500 24 S HA -0.066 4.420 4.470 0.027 0.000 0.239 24 S C 1.423 176.047 174.600 0.041 0.000 0.989 24 S CA 0.391 58.614 58.200 0.039 0.000 0.951 24 S CB -0.134 63.080 63.200 0.022 0.000 0.759 24 S HN 0.128 nan 8.310 nan 0.000 0.523 25 R N 0.917 121.467 120.500 0.083 0.000 2.334 25 R HA 0.311 4.667 4.340 0.027 0.000 0.220 25 R C 1.429 177.697 176.300 -0.053 0.000 0.917 25 R CA 0.467 56.614 56.100 0.079 0.000 1.073 25 R CB -0.843 29.573 30.300 0.194 0.000 1.056 25 R HN 0.631 nan 8.270 nan 0.000 0.506 26 G N 0.578 109.342 108.800 -0.060 0.000 2.131 26 G HA2 -0.264 3.712 3.960 0.027 0.000 0.201 26 G HA3 -0.264 3.712 3.960 0.027 0.000 0.201 26 G C -0.553 174.169 174.900 -0.296 0.000 1.000 26 G CA -0.355 44.629 45.100 -0.194 0.000 0.680 26 G HN 0.292 nan 8.290 nan 0.000 0.514 27 Y N 0.078 120.387 120.300 0.015 0.000 2.509 27 Y HA 0.678 5.245 4.550 0.028 0.000 0.341 27 Y C 0.941 176.874 175.900 0.054 0.000 1.038 27 Y CA -0.573 57.546 58.100 0.031 0.000 1.089 27 Y CB 1.803 40.280 38.460 0.028 0.000 1.241 27 Y HN 0.065 nan 8.280 nan 0.000 0.468 28 T N 2.540 117.232 114.554 0.230 0.000 2.845 28 T HA 0.552 4.918 4.350 0.027 0.000 0.288 28 T C -0.810 174.007 174.700 0.196 0.000 0.980 28 T CA -0.556 61.650 62.100 0.176 0.000 1.071 28 T CB 0.631 69.575 68.868 0.127 0.000 0.941 28 T HN 0.329 nan 8.240 nan 0.000 0.487 29 V N 2.270 122.297 119.914 0.188 0.000 2.525 29 V HA 0.647 4.783 4.120 0.027 0.000 0.299 29 V C 0.240 176.443 176.094 0.182 0.000 1.034 29 V CA -1.311 61.114 62.300 0.207 0.000 0.863 29 V CB 1.488 33.457 31.823 0.244 0.000 0.999 29 V HN 1.112 nan 8.190 nan 0.000 0.423 30 A N 6.350 129.252 122.820 0.136 0.000 2.425 30 A HA 0.799 5.136 4.320 0.027 0.000 0.249 30 A C -0.153 177.654 177.584 0.372 0.000 1.084 30 A CA -0.165 51.972 52.037 0.168 0.000 0.781 30 A CB 0.160 19.107 19.000 -0.090 0.000 1.019 30 A HN 1.042 nan 8.150 nan 0.000 0.490 31 I N -0.579 120.192 120.570 0.334 0.000 2.569 31 I HA 0.820 5.007 4.170 0.027 0.000 0.296 31 I C -1.018 175.181 176.117 0.138 0.000 1.028 31 I CA -0.906 60.539 61.300 0.242 0.000 1.082 31 I CB 1.988 40.079 38.000 0.151 0.000 1.264 31 I HN 0.673 nan 8.210 nan 0.000 0.429 32 Y N 4.179 124.330 120.300 -0.248 0.000 2.544 32 Y HA 0.611 5.176 4.550 0.026 0.000 0.342 32 Y C -1.765 173.946 175.900 -0.314 0.000 1.062 32 Y CA -0.734 57.114 58.100 -0.421 0.000 1.023 32 Y CB 2.233 40.160 38.460 -0.889 0.000 1.308 32 Y HN 0.849 nan 8.280 nan 0.000 0.457 33 N N 2.820 120.762 118.700 -1.264 0.000 2.277 33 N HA 0.351 5.107 4.740 0.027 0.000 0.286 33 N C 0.294 175.124 175.510 -1.134 0.000 1.140 33 N CA -0.731 51.765 53.050 -0.923 0.000 0.799 33 N CB 2.001 40.236 38.487 -0.420 0.000 1.596 33 N HN 0.786 nan 8.380 nan 0.000 0.473 34 R N 0.847 120.986 120.500 -0.602 0.000 2.097 34 R HA -0.039 4.317 4.340 0.027 0.000 0.236 34 R C -0.221 175.941 176.300 -0.230 0.000 1.135 34 R CA 1.424 57.347 56.100 -0.293 0.000 0.934 34 R CB -0.505 29.731 30.300 -0.107 0.000 0.846 34 R HN 0.570 nan 8.270 nan 0.000 0.431 35 T N 0.824 115.268 114.554 -0.183 0.000 2.737 35 T HA 0.078 4.444 4.350 0.027 0.000 0.296 35 T C 0.646 175.266 174.700 -0.134 0.000 0.922 35 T CA -0.178 61.852 62.100 -0.116 0.000 1.079 35 T CB 1.656 70.483 68.868 -0.069 0.000 0.892 35 T HN 0.305 nan 8.240 nan 0.000 0.514 36 T N 2.544 117.043 114.554 -0.093 0.000 2.821 36 T HA -0.150 4.216 4.350 0.027 0.000 0.267 36 T C 2.461 177.177 174.700 0.027 0.000 1.046 36 T CA 1.515 63.579 62.100 -0.061 0.000 1.139 36 T CB -0.234 68.638 68.868 0.007 0.000 0.871 36 T HN 0.761 nan 8.240 nan 0.000 0.454 37 S N 1.818 117.538 115.700 0.034 0.000 2.400 37 S HA -0.153 4.333 4.470 0.027 0.000 0.232 37 S C 1.904 176.543 174.600 0.066 0.000 1.025 37 S CA 0.986 59.223 58.200 0.061 0.000 0.993 37 S CB -0.372 62.850 63.200 0.038 0.000 0.808 37 S HN 0.479 nan 8.310 nan 0.000 0.478 38 K N 0.739 121.156 120.400 0.027 0.000 2.025 38 K HA -0.038 4.298 4.320 0.027 0.000 0.207 38 K C 2.427 179.069 176.600 0.070 0.000 1.049 38 K CA 1.733 58.039 56.287 0.031 0.000 0.933 38 K CB -0.688 31.806 32.500 -0.011 0.000 0.714 38 K HN 0.452 nan 8.250 nan 0.000 0.438 39 T N 1.307 115.885 114.554 0.039 0.000 2.720 39 T HA -0.168 4.198 4.350 0.027 0.000 0.268 39 T C 1.632 176.545 174.700 0.355 0.000 1.037 39 T CA 1.411 63.566 62.100 0.093 0.000 1.144 39 T CB -0.178 68.610 68.868 -0.134 0.000 0.864 39 T HN 0.317 nan 8.240 nan 0.000 0.444 40 E N 0.747 121.186 120.200 0.398 0.000 2.023 40 E HA -0.177 4.189 4.350 0.027 0.000 0.196 40 E C 2.396 179.148 176.600 0.254 0.000 1.003 40 E CA 1.167 57.787 56.400 0.365 0.000 0.809 40 E CB -0.144 29.683 29.700 0.212 0.000 0.755 40 E HN 0.535 nan 8.360 nan 0.000 0.449 41 E N 0.560 120.863 120.200 0.172 0.000 2.097 41 E HA -0.215 4.151 4.350 0.027 0.000 0.196 41 E C 2.035 178.731 176.600 0.161 0.000 1.000 41 E CA 1.382 57.857 56.400 0.126 0.000 0.804 41 E CB 0.096 29.848 29.700 0.085 0.000 0.740 41 E HN 0.098 nan 8.360 nan 0.000 0.454 42 V N 0.695 120.738 119.914 0.215 0.000 2.759 42 V HA -0.176 3.961 4.120 0.027 0.000 0.256 42 V C 1.915 178.231 176.094 0.369 0.000 1.080 42 V CA 1.343 63.806 62.300 0.272 0.000 1.101 42 V CB -0.578 31.383 31.823 0.230 0.000 0.698 42 V HN 0.276 nan 8.190 nan 0.000 0.477 43 F N 0.839 120.902 119.950 0.189 0.000 2.147 43 F HA 0.049 4.592 4.527 0.027 0.000 0.291 43 F C 2.375 178.221 175.800 0.075 0.000 1.093 43 F CA 1.282 59.381 58.000 0.164 0.000 1.263 43 F CB -0.247 38.857 39.000 0.173 0.000 1.036 43 F HN -0.104 nan 8.300 nan 0.000 0.481 44 K N 0.444 120.880 120.400 0.059 0.000 2.089 44 K HA -0.282 4.054 4.320 0.027 0.000 0.210 44 K C 2.076 178.600 176.600 -0.128 0.000 1.048 44 K CA 1.953 58.197 56.287 -0.071 0.000 0.926 44 K CB -0.530 31.964 32.500 -0.010 0.000 0.714 44 K HN 0.462 nan 8.250 nan 0.000 0.448 45 E N -0.322 119.817 120.200 -0.101 0.000 2.112 45 E HA -0.118 4.248 4.350 0.027 0.000 0.190 45 E C 0.446 176.793 176.600 -0.421 0.000 0.979 45 E CA 0.693 56.943 56.400 -0.249 0.000 0.814 45 E CB 0.271 29.823 29.700 -0.246 0.000 0.762 45 E HN 0.349 nan 8.360 nan 0.000 0.460 46 H N 0.358 119.391 119.070 -0.062 0.000 2.528 46 H HA 0.082 4.655 4.556 0.027 0.000 0.256 46 H C 0.920 176.144 175.328 -0.174 0.000 1.204 46 H CA -0.013 55.999 56.048 -0.060 0.000 0.955 46 H CB 0.607 30.383 29.762 0.024 0.000 1.817 46 H HN 0.369 nan 8.280 nan 0.000 0.579 47 Q N 0.461 120.109 119.800 -0.253 0.000 2.291 47 Q HA -0.110 4.246 4.340 0.027 0.000 0.205 47 Q C 0.846 176.725 176.000 -0.201 0.000 0.970 47 Q CA 1.407 56.942 55.803 -0.447 0.000 0.876 47 Q CB -0.022 28.437 28.738 -0.464 0.000 0.935 47 Q HN 0.358 nan 8.270 nan 0.000 0.455 48 D N 0.855 121.202 120.400 -0.089 0.000 2.363 48 D HA -0.018 4.638 4.640 0.027 0.000 0.226 48 D C -0.003 176.310 176.300 0.022 0.000 1.020 48 D CA 0.243 54.227 54.000 -0.028 0.000 0.892 48 D CB 0.178 40.969 40.800 -0.016 0.000 0.900 48 D HN 0.188 nan 8.370 nan 0.000 0.531 49 K N 0.662 121.093 120.400 0.051 0.000 2.185 49 K HA 0.275 4.612 4.320 0.027 0.000 0.240 49 K C 0.056 176.723 176.600 0.112 0.000 0.983 49 K CA -0.829 55.509 56.287 0.085 0.000 0.873 49 K CB 0.755 33.319 32.500 0.105 0.000 1.118 49 K HN -0.137 nan 8.250 nan 0.000 0.441 50 N N 2.304 121.072 118.700 0.114 0.000 3.193 50 N HA 0.106 4.862 4.740 0.027 0.000 0.312 50 N C -0.478 175.141 175.510 0.181 0.000 1.261 50 N CA 0.245 53.378 53.050 0.139 0.000 1.208 50 N CB -0.239 38.315 38.487 0.111 0.000 1.471 50 N HN 0.266 nan 8.380 nan 0.000 0.548 51 L N 0.283 121.655 121.223 0.248 0.000 2.325 51 L HA 0.509 4.866 4.340 0.027 0.000 0.278 51 L C 0.130 177.208 176.870 0.346 0.000 1.023 51 L CA -1.116 53.902 54.840 0.297 0.000 0.811 51 L CB 1.831 44.104 42.059 0.356 0.000 1.249 51 L HN -0.151 nan 8.230 nan 0.000 0.431 52 V N 2.888 122.941 119.914 0.231 0.000 2.328 52 V HA 0.210 4.346 4.120 0.027 0.000 0.278 52 V C -0.161 175.977 176.094 0.072 0.000 1.021 52 V CA -0.456 61.934 62.300 0.149 0.000 0.838 52 V CB 1.140 33.022 31.823 0.100 0.000 0.999 52 V HN 0.453 nan 8.190 nan 0.000 0.447 53 F N 5.520 125.284 119.950 -0.310 0.000 2.538 53 F HA 0.488 5.032 4.527 0.028 0.000 0.371 53 F C 0.703 176.423 175.800 -0.134 0.000 1.087 53 F CA 0.284 58.044 58.000 -0.399 0.000 1.250 53 F CB 0.756 39.155 39.000 -1.002 0.000 1.110 53 F HN 0.608 nan 8.300 nan 0.000 0.570 54 T N 2.551 116.697 114.554 -0.679 0.000 2.916 54 T HA 0.394 4.760 4.350 0.027 0.000 0.298 54 T C -0.143 174.221 174.700 -0.560 0.000 1.031 54 T CA -0.881 60.995 62.100 -0.373 0.000 0.993 54 T CB 1.955 70.866 68.868 0.072 0.000 1.045 54 T HN 0.748 nan 8.240 nan 0.000 0.454 55 K N 0.736 120.966 120.400 -0.282 0.000 2.365 55 K HA 0.271 4.607 4.320 0.027 0.000 0.195 55 K C 0.849 177.504 176.600 0.092 0.000 1.079 55 K CA -0.151 56.059 56.287 -0.128 0.000 0.979 55 K CB 0.332 32.849 32.500 0.029 0.000 0.929 55 K HN 0.729 nan 8.250 nan 0.000 0.523 56 T N -2.120 112.486 114.554 0.086 0.000 2.932 56 T HA 0.402 4.768 4.350 0.027 0.000 0.289 56 T C 0.971 175.613 174.700 -0.097 0.000 1.039 56 T CA -0.967 61.171 62.100 0.063 0.000 1.024 56 T CB 1.506 70.388 68.868 0.023 0.000 1.090 56 T HN -0.028 nan 8.240 nan 0.000 0.496 57 L N 0.211 121.283 121.223 -0.251 0.000 2.131 57 L HA -0.070 4.286 4.340 0.027 0.000 0.210 57 L C 2.666 179.464 176.870 -0.120 0.000 1.092 57 L CA 1.410 56.028 54.840 -0.370 0.000 0.759 57 L CB -0.565 41.309 42.059 -0.309 0.000 0.903 57 L HN 0.721 nan 8.230 nan 0.000 0.435 58 E N 0.125 120.284 120.200 -0.069 0.000 2.047 58 E HA -0.204 4.163 4.350 0.027 0.000 0.191 58 E C 2.100 178.683 176.600 -0.027 0.000 0.987 58 E CA 0.963 57.340 56.400 -0.038 0.000 0.799 58 E CB -0.091 29.594 29.700 -0.025 0.000 0.752 58 E HN 0.367 nan 8.360 nan 0.000 0.449 59 E N -0.517 119.677 120.200 -0.010 0.000 2.118 59 E HA -0.208 4.159 4.350 0.027 0.000 0.195 59 E C 1.753 178.355 176.600 0.002 0.000 0.992 59 E CA 0.885 57.286 56.400 0.001 0.000 0.804 59 E CB -0.157 29.555 29.700 0.021 0.000 0.741 59 E HN 0.209 nan 8.360 nan 0.000 0.458 60 F N 0.640 120.500 119.950 -0.149 0.000 2.084 60 F HA -0.176 4.367 4.527 0.027 0.000 0.296 60 F C 2.275 177.998 175.800 -0.129 0.000 1.111 60 F CA 1.500 59.405 58.000 -0.159 0.000 1.224 60 F CB -0.433 38.397 39.000 -0.284 0.000 0.991 60 F HN -0.072 nan 8.300 nan 0.000 0.471 61 V N -0.032 119.779 119.914 -0.172 0.000 2.667 61 V HA 0.068 4.204 4.120 0.027 0.000 0.252 61 V C 2.251 178.228 176.094 -0.194 0.000 1.065 61 V CA 1.900 64.056 62.300 -0.239 0.000 1.083 61 V CB -1.433 30.331 31.823 -0.097 0.000 0.692 61 V HN 0.378 nan 8.190 nan 0.000 0.468 62 G N 0.967 109.689 108.800 -0.131 0.000 2.442 62 G HA2 -0.297 3.679 3.960 0.027 0.000 0.219 62 G HA3 -0.297 3.679 3.960 0.027 0.000 0.219 62 G C 1.829 176.662 174.900 -0.111 0.000 1.141 62 G CA 1.490 46.532 45.100 -0.096 0.000 0.763 62 G HN 0.895 nan 8.290 nan 0.000 0.554 63 S N -0.491 115.118 115.700 -0.152 0.000 2.515 63 S HA 0.227 4.714 4.470 0.027 0.000 0.231 63 S C 0.907 175.413 174.600 -0.156 0.000 0.987 63 S CA -0.098 58.021 58.200 -0.136 0.000 0.936 63 S CB -0.208 62.908 63.200 -0.140 0.000 0.766 63 S HN 0.165 nan 8.310 nan 0.000 0.528 64 L N 2.923 124.016 121.223 -0.216 0.000 2.289 64 L HA 0.379 4.735 4.340 0.027 0.000 0.285 64 L C 0.429 177.229 176.870 -0.117 0.000 1.049 64 L CA -0.779 53.943 54.840 -0.197 0.000 0.804 64 L CB 1.168 43.047 42.059 -0.301 0.000 1.195 64 L HN 0.384 nan 8.230 nan 0.000 0.428 65 E N 3.020 123.176 120.200 -0.073 0.000 2.392 65 E HA 0.152 4.518 4.350 0.027 0.000 0.264 65 E C -0.955 175.615 176.600 -0.051 0.000 1.024 65 E CA -0.520 55.852 56.400 -0.045 0.000 0.903 65 E CB 0.884 30.575 29.700 -0.014 0.000 0.963 65 E HN 0.395 nan 8.360 nan 0.000 0.432 66 K N 2.527 122.902 120.400 -0.043 0.000 2.144 66 K HA 0.272 4.609 4.320 0.027 0.000 0.270 66 K C -2.017 174.564 176.600 -0.031 0.000 1.005 66 K CA -1.765 54.496 56.287 -0.042 0.000 0.932 66 K CB 0.597 33.075 32.500 -0.038 0.000 1.021 66 K HN 0.531 nan 8.250 nan 0.000 0.462 67 P HA 0.048 nan 4.420 nan 0.000 0.268 67 P C -0.913 176.358 177.300 -0.050 0.000 1.204 67 P CA 0.026 63.103 63.100 -0.038 0.000 0.768 67 P CB 0.602 32.281 31.700 -0.035 0.000 0.842 68 R N 2.679 123.142 120.500 -0.063 0.000 2.491 68 R HA 0.234 4.591 4.340 0.027 0.000 0.283 68 R C 0.518 176.758 176.300 -0.100 0.000 1.072 68 R CA -0.091 55.952 56.100 -0.095 0.000 1.048 68 R CB 0.605 30.839 30.300 -0.111 0.000 0.983 68 R HN 0.417 nan 8.270 nan 0.000 0.450 69 R N 3.436 123.850 120.500 -0.143 0.000 2.310 69 R HA 0.371 4.727 4.340 0.027 0.000 0.316 69 R C -0.659 175.371 176.300 -0.449 0.000 1.004 69 R CA -0.308 55.676 56.100 -0.192 0.000 0.900 69 R CB 0.893 31.175 30.300 -0.029 0.000 1.152 69 R HN 0.448 nan 8.270 nan 0.000 0.513 70 I N 3.283 123.666 120.570 -0.311 0.000 2.436 70 I HA 0.339 4.525 4.170 0.027 0.000 0.289 70 I C -0.444 175.563 176.117 -0.184 0.000 1.010 70 I CA -0.638 60.514 61.300 -0.247 0.000 1.098 70 I CB 2.064 40.064 38.000 -0.000 0.000 1.266 70 I HN 0.420 nan 8.210 nan 0.000 0.434 71 M N 7.602 127.077 119.600 -0.209 0.000 2.072 71 M HA 0.495 4.991 4.480 0.027 0.000 0.331 71 M C -1.287 175.052 176.300 0.065 0.000 1.004 71 M CA -0.484 54.816 55.300 0.000 0.000 0.952 71 M CB 0.828 33.529 32.600 0.169 0.000 1.511 71 M HN 0.422 nan 8.290 nan 0.000 0.422 72 L N 5.880 127.157 121.223 0.091 0.000 2.380 72 L HA 0.323 4.679 4.340 0.027 0.000 0.273 72 L C -0.000 176.928 176.870 0.097 0.000 1.138 72 L CA -0.156 54.739 54.840 0.092 0.000 0.832 72 L CB 0.613 42.746 42.059 0.124 0.000 1.124 72 L HN 0.724 nan 8.230 nan 0.000 0.454 73 M N 5.034 124.678 119.600 0.073 0.000 3.287 73 M HA 0.242 4.738 4.480 0.027 0.000 0.336 73 M C -0.537 175.792 176.300 0.048 0.000 1.573 73 M CA -0.222 55.119 55.300 0.068 0.000 0.609 73 M CB 0.800 33.438 32.600 0.063 0.000 1.421 73 M HN 0.425 nan 8.290 nan 0.000 0.476 74 V N -1.397 118.550 119.914 0.054 0.000 3.096 74 V HA 0.584 4.721 4.120 0.027 0.000 0.319 74 V C 0.242 176.364 176.094 0.046 0.000 1.103 74 V CA -0.899 61.424 62.300 0.038 0.000 1.016 74 V CB 1.757 33.600 31.823 0.032 0.000 1.090 74 V HN 0.646 nan 8.190 nan 0.000 0.449 75 Q N 1.152 120.972 119.800 0.034 0.000 2.348 75 Q HA 0.241 4.597 4.340 0.027 0.000 0.331 75 Q C 0.405 176.436 176.000 0.052 0.000 1.099 75 Q CA 0.574 56.400 55.803 0.038 0.000 1.021 75 Q CB 0.543 29.297 28.738 0.027 0.000 1.166 75 Q HN 1.275 nan 8.270 nan 0.000 0.393 76 A N 3.245 126.103 122.820 0.064 0.000 2.346 76 A HA 0.574 4.910 4.320 0.027 0.000 0.252 76 A C 0.838 178.461 177.584 0.065 0.000 1.089 76 A CA 0.429 52.512 52.037 0.076 0.000 0.797 76 A CB -0.123 18.945 19.000 0.113 0.000 1.047 76 A HN 1.281 nan 8.150 nan 0.000 0.494 77 G N -0.246 108.587 108.800 0.055 0.000 2.509 77 G HA2 0.119 4.096 3.960 0.027 0.000 0.259 77 G HA3 0.119 4.096 3.960 0.027 0.000 0.259 77 G C 1.327 176.240 174.900 0.022 0.000 1.169 77 G CA 1.511 46.633 45.100 0.037 0.000 0.953 77 G HN 2.105 nan 8.290 nan 0.000 0.563 78 A N -0.402 122.429 122.820 0.017 0.000 1.915 78 A HA 0.098 4.435 4.320 0.027 0.000 0.220 78 A C 3.105 180.694 177.584 0.009 0.000 1.198 78 A CA 4.206 56.248 52.037 0.008 0.000 0.647 78 A CB -1.265 17.740 19.000 0.008 0.000 0.825 78 A HN 2.465 nan 8.150 nan 0.000 0.456 79 A N -1.706 121.124 122.820 0.017 0.000 1.978 79 A HA -0.094 4.242 4.320 0.027 0.000 0.220 79 A C 2.275 179.873 177.584 0.024 0.000 1.170 79 A CA 2.362 54.410 52.037 0.018 0.000 0.636 79 A CB -1.071 17.941 19.000 0.020 0.000 0.810 79 A HN 0.474 nan 8.150 nan 0.000 0.448 80 T N -0.389 114.183 114.554 0.031 0.000 2.896 80 T HA -0.069 4.297 4.350 0.027 0.000 0.263 80 T C 1.500 176.212 174.700 0.021 0.000 1.050 80 T CA 1.155 63.281 62.100 0.044 0.000 1.140 80 T CB -0.272 68.638 68.868 0.070 0.000 0.877 80 T HN 0.461 nan 8.240 nan 0.000 0.457 81 D N 1.318 121.717 120.400 -0.001 0.000 2.178 81 D HA 0.005 4.661 4.640 0.027 0.000 0.202 81 D C 2.319 178.605 176.300 -0.024 0.000 0.974 81 D CA 0.987 54.969 54.000 -0.030 0.000 0.841 81 D CB -0.078 40.699 40.800 -0.038 0.000 0.953 81 D HN 0.373 nan 8.370 nan 0.000 0.478 82 A N 0.670 123.485 122.820 -0.009 0.000 1.873 82 A HA -0.140 4.196 4.320 0.027 0.000 0.215 82 A C 2.395 179.979 177.584 -0.000 0.000 1.186 82 A CA 1.876 53.910 52.037 -0.005 0.000 0.616 82 A CB -0.849 18.152 19.000 0.002 0.000 0.823 82 A HN 0.158 nan 8.150 nan 0.000 0.442 83 T N 0.662 115.223 114.554 0.012 0.000 2.652 83 T HA -0.146 4.220 4.350 0.027 0.000 0.267 83 T C 1.817 176.523 174.700 0.009 0.000 1.039 83 T CA 1.577 63.689 62.100 0.020 0.000 1.153 83 T CB -0.518 68.373 68.868 0.038 0.000 0.863 83 T HN 0.409 nan 8.240 nan 0.000 0.428 84 I N 1.059 121.634 120.570 0.009 0.000 2.068 84 I HA -0.319 3.867 4.170 0.027 0.000 0.238 84 I C 2.667 178.768 176.117 -0.026 0.000 1.046 84 I CA 1.811 63.105 61.300 -0.011 0.000 1.306 84 I CB -0.469 37.492 38.000 -0.065 0.000 1.023 84 I HN 0.237 nan 8.210 nan 0.000 0.399 85 K N 1.011 121.391 120.400 -0.034 0.000 2.077 85 K HA -0.286 4.050 4.320 0.027 0.000 0.213 85 K C 2.166 178.750 176.600 -0.026 0.000 1.051 85 K CA 2.518 58.786 56.287 -0.033 0.000 0.929 85 K CB -0.194 32.289 32.500 -0.029 0.000 0.715 85 K HN 0.477 nan 8.250 nan 0.000 0.451 86 S N -0.114 115.573 115.700 -0.021 0.000 2.489 86 S HA -0.029 4.457 4.470 0.027 0.000 0.228 86 S C 1.831 176.410 174.600 -0.035 0.000 0.995 86 S CA 0.542 58.727 58.200 -0.025 0.000 0.934 86 S CB -0.119 63.069 63.200 -0.019 0.000 0.771 86 S HN 0.335 nan 8.310 nan 0.000 0.522 87 L N 0.304 121.509 121.223 -0.030 0.000 2.375 87 L HA 0.250 4.606 4.340 0.027 0.000 0.215 87 L C 2.460 179.319 176.870 -0.018 0.000 1.108 87 L CA 0.195 55.020 54.840 -0.025 0.000 0.830 87 L CB -0.339 41.717 42.059 -0.005 0.000 0.959 87 L HN 0.301 nan 8.230 nan 0.000 0.457 88 L N 0.855 122.065 121.223 -0.020 0.000 1.990 88 L HA -0.207 4.150 4.340 0.027 0.000 0.213 88 L C -0.134 176.724 176.870 -0.020 0.000 1.072 88 L CA 2.166 56.994 54.840 -0.021 0.000 0.755 88 L CB -1.419 40.623 42.059 -0.028 0.000 0.889 88 L HN 0.241 nan 8.230 nan 0.000 0.432 89 P HA -0.147 nan 4.420 nan 0.000 0.221 89 P C 1.456 178.743 177.300 -0.021 0.000 1.145 89 P CA 1.241 64.329 63.100 -0.020 0.000 0.795 89 P CB 0.056 31.743 31.700 -0.021 0.000 0.775 90 L N -2.536 118.673 121.223 -0.024 0.000 2.607 90 L HA 0.177 4.534 4.340 0.027 0.000 0.228 90 L C 0.804 177.657 176.870 -0.027 0.000 1.123 90 L CA -0.106 54.718 54.840 -0.027 0.000 0.890 90 L CB -0.230 41.810 42.059 -0.032 0.000 1.103 90 L HN -0.041 nan 8.230 nan 0.000 0.468 91 L N -0.025 121.185 121.223 -0.022 0.000 2.334 91 L HA 0.413 4.770 4.340 0.027 0.000 0.275 91 L C -0.512 176.347 176.870 -0.019 0.000 1.036 91 L CA -0.606 54.221 54.840 -0.021 0.000 0.807 91 L CB 1.632 43.684 42.059 -0.011 0.000 1.231 91 L HN -0.018 nan 8.230 nan 0.000 0.438 92 D N 1.988 122.375 120.400 -0.021 0.000 2.217 92 D HA 0.399 5.055 4.640 0.027 0.000 0.248 92 D C 0.126 176.418 176.300 -0.014 0.000 1.008 92 D CA -0.492 53.497 54.000 -0.018 0.000 0.914 92 D CB 2.336 43.122 40.800 -0.022 0.000 1.182 92 D HN 0.257 nan 8.370 nan 0.000 0.451 93 I N 0.856 121.420 120.570 -0.011 0.000 2.906 93 I HA -0.003 4.183 4.170 0.027 0.000 0.302 93 I C 1.658 177.771 176.117 -0.008 0.000 1.220 93 I CA 1.100 62.396 61.300 -0.007 0.000 1.441 93 I CB 0.022 38.018 38.000 -0.006 0.000 1.336 93 I HN 0.794 nan 8.210 nan 0.000 0.565 94 G N 3.623 112.421 108.800 -0.003 0.000 2.194 94 G HA2 -0.210 3.766 3.960 0.027 0.000 0.236 94 G HA3 -0.210 3.766 3.960 0.027 0.000 0.236 94 G C 0.097 174.992 174.900 -0.009 0.000 0.987 94 G CA -0.282 44.814 45.100 -0.006 0.000 0.635 94 G HN 0.592 nan 8.290 nan 0.000 0.520 95 D N 0.087 120.482 120.400 -0.008 0.000 2.363 95 D HA 0.511 5.168 4.640 0.027 0.000 0.240 95 D C 0.932 177.234 176.300 0.003 0.000 1.236 95 D CA 0.341 54.334 54.000 -0.012 0.000 0.927 95 D CB 0.575 41.366 40.800 -0.016 0.000 1.150 95 D HN 0.328 nan 8.370 nan 0.000 0.458 96 I N 1.728 122.293 120.570 -0.008 0.000 2.466 96 I HA 0.188 4.374 4.170 0.027 0.000 0.279 96 I C -0.349 175.771 176.117 0.006 0.000 1.033 96 I CA -0.492 60.808 61.300 0.000 0.000 1.123 96 I CB 0.961 38.941 38.000 -0.034 0.000 1.237 96 I HN 0.004 nan 8.210 nan 0.000 0.460 97 L N 6.560 127.832 121.223 0.081 0.000 2.395 97 L HA 0.529 4.885 4.340 0.027 0.000 0.269 97 L C -0.437 176.440 176.870 0.013 0.000 1.133 97 L CA -0.447 54.469 54.840 0.125 0.000 0.812 97 L CB 1.393 43.649 42.059 0.328 0.000 1.125 97 L HN 0.481 nan 8.230 nan 0.000 0.452 98 I N 1.731 122.288 120.570 -0.021 0.000 2.468 98 I HA 0.171 4.358 4.170 0.027 0.000 0.285 98 I C -0.886 175.203 176.117 -0.046 0.000 1.039 98 I CA -0.457 60.775 61.300 -0.113 0.000 1.074 98 I CB 2.006 40.041 38.000 0.057 0.000 1.228 98 I HN 0.431 nan 8.210 nan 0.000 0.436 99 D N 4.874 125.163 120.400 -0.185 0.000 2.347 99 D HA 0.341 4.997 4.640 0.027 0.000 0.235 99 D C 0.895 177.277 176.300 0.136 0.000 1.149 99 D CA -0.258 53.794 54.000 0.087 0.000 0.850 99 D CB 1.587 42.556 40.800 0.282 0.000 1.061 99 D HN 0.671 nan 8.370 nan 0.000 0.487 100 G N 2.686 111.575 108.800 0.149 0.000 3.434 100 G HA2 0.338 4.315 3.960 0.027 0.000 0.258 100 G HA3 0.338 4.315 3.960 0.027 0.000 0.258 100 G C 0.707 175.703 174.900 0.160 0.000 1.128 100 G CA -0.137 45.047 45.100 0.140 0.000 0.792 100 G HN 0.553 nan 8.290 nan 0.000 0.539 101 G N 0.018 108.934 108.800 0.194 0.000 2.588 101 G HA2 0.297 4.273 3.960 0.027 0.000 0.281 101 G HA3 0.297 4.273 3.960 0.027 0.000 0.281 101 G C -0.270 174.745 174.900 0.191 0.000 1.236 101 G CA -0.742 44.450 45.100 0.154 0.000 0.969 101 G HN 0.142 nan 8.290 nan 0.000 0.504 102 N N -0.004 118.782 118.700 0.143 0.000 2.807 102 N HA 0.236 4.992 4.740 0.027 0.000 0.259 102 N C -0.172 175.452 175.510 0.190 0.000 1.149 102 N CA -0.028 53.127 53.050 0.175 0.000 1.042 102 N CB 0.036 38.606 38.487 0.138 0.000 1.367 102 N HN 0.260 nan 8.380 nan 0.000 0.516 103 T N 1.732 116.240 114.554 -0.076 0.000 2.875 103 T HA 0.093 4.459 4.350 0.027 0.000 0.284 103 T C -0.167 174.375 174.700 -0.264 0.000 0.995 103 T CA -0.459 61.495 62.100 -0.242 0.000 1.060 103 T CB 0.618 69.104 68.868 -0.635 0.000 0.967 103 T HN 0.416 nan 8.240 nan 0.000 0.476 104 H N 2.670 121.402 119.070 -0.564 0.000 2.803 104 H HA 0.070 4.615 4.556 -0.019 0.000 0.330 104 H C 1.106 176.139 175.328 -0.492 0.000 1.057 104 H CA -0.626 54.832 56.048 -0.983 0.000 1.458 104 H CB 0.365 29.354 29.762 -1.289 0.000 1.470 104 H HN 0.753 nan 8.280 nan 0.000 0.560 105 F N 5.601 125.266 119.950 -0.476 0.000 2.154 105 F HA -0.039 4.526 4.527 0.063 0.000 0.301 105 F C -1.365 174.259 175.800 -0.295 0.000 1.087 105 F CA 0.029 57.876 58.000 -0.255 0.000 1.274 105 F CB -1.701 37.291 39.000 -0.013 0.000 1.009 105 F HN 0.464 nan 8.300 nan 0.000 0.485 106 P HA -0.131 nan 4.420 nan 0.000 0.216 106 P C 0.967 178.012 177.300 -0.425 0.000 1.150 106 P CA 1.980 64.543 63.100 -0.895 0.000 0.837 106 P CB -0.087 31.054 31.700 -0.931 0.000 0.786 107 D N -1.255 118.923 120.400 -0.370 0.000 2.097 107 D HA -0.121 4.535 4.640 0.027 0.000 0.195 107 D C 1.884 178.135 176.300 -0.082 0.000 0.989 107 D CA 1.471 55.357 54.000 -0.189 0.000 0.827 107 D CB -1.234 39.475 40.800 -0.152 0.000 0.966 107 D HN 0.131 nan 8.370 nan 0.000 0.456 108 T N 0.745 115.298 114.554 -0.000 0.000 2.759 108 T HA -0.129 4.237 4.350 0.027 0.000 0.269 108 T C 2.095 176.895 174.700 0.167 0.000 1.042 108 T CA 0.999 63.233 62.100 0.224 0.000 1.140 108 T CB -0.160 68.909 68.868 0.336 0.000 0.864 108 T HN 0.165 nan 8.240 nan 0.000 0.455 109 M N 0.484 120.120 119.600 0.061 0.000 2.086 109 M HA -0.062 4.434 4.480 0.027 0.000 0.261 109 M C 2.563 178.866 176.300 0.005 0.000 1.067 109 M CA 1.476 56.809 55.300 0.054 0.000 1.116 109 M CB -0.405 32.193 32.600 -0.003 0.000 1.348 109 M HN 0.100 nan 8.290 nan 0.000 0.407 110 R N 0.694 121.159 120.500 -0.058 0.000 2.120 110 R HA -0.145 4.211 4.340 0.027 0.000 0.234 110 R C 2.056 178.297 176.300 -0.099 0.000 1.123 110 R CA 1.583 57.638 56.100 -0.075 0.000 0.975 110 R CB -0.012 30.228 30.300 -0.099 0.000 0.866 110 R HN 0.321 nan 8.270 nan 0.000 0.446 111 R N 0.029 120.443 120.500 -0.143 0.000 2.062 111 R HA -0.016 4.341 4.340 0.027 0.000 0.226 111 R C 2.333 178.466 176.300 -0.277 0.000 1.125 111 R CA 1.276 57.177 56.100 -0.332 0.000 0.966 111 R CB -0.572 29.322 30.300 -0.677 0.000 0.861 111 R HN 0.368 nan 8.270 nan 0.000 0.433 112 N N 0.975 119.656 118.700 -0.033 0.000 2.094 112 N HA -0.208 4.549 4.740 0.027 0.000 0.191 112 N C 1.626 177.167 175.510 0.052 0.000 1.023 112 N CA 1.676 54.808 53.050 0.137 0.000 0.857 112 N CB 0.045 38.680 38.487 0.247 0.000 1.013 112 N HN 0.219 nan 8.380 nan 0.000 0.426 113 A N 1.114 123.946 122.820 0.021 0.000 1.841 113 A HA -0.143 4.193 4.320 0.027 0.000 0.214 113 A C 2.066 179.639 177.584 -0.017 0.000 1.195 113 A CA 1.487 53.530 52.037 0.010 0.000 0.611 113 A CB -0.796 18.207 19.000 0.006 0.000 0.835 113 A HN 0.482 nan 8.150 nan 0.000 0.443 114 E N -0.200 119.969 120.200 -0.051 0.000 2.048 114 E HA -0.234 4.132 4.350 0.027 0.000 0.202 114 E C 1.914 178.481 176.600 -0.056 0.000 1.021 114 E CA 1.667 58.030 56.400 -0.061 0.000 0.825 114 E CB -0.398 29.246 29.700 -0.093 0.000 0.756 114 E HN 0.606 nan 8.360 nan 0.000 0.454 115 L N 0.203 121.380 121.223 -0.077 0.000 2.275 115 L HA -0.097 4.259 4.340 0.027 0.000 0.215 115 L C 2.417 179.284 176.870 -0.004 0.000 1.119 115 L CA 0.603 55.411 54.840 -0.053 0.000 0.790 115 L CB -0.300 41.711 42.059 -0.081 0.000 0.919 115 L HN 0.147 nan 8.230 nan 0.000 0.443 116 A N -0.322 122.505 122.820 0.011 0.000 2.015 116 A HA -0.182 4.154 4.320 0.027 0.000 0.219 116 A C 1.855 179.447 177.584 0.013 0.000 1.163 116 A CA 1.505 53.558 52.037 0.027 0.000 0.646 116 A CB -0.321 18.703 19.000 0.041 0.000 0.806 116 A HN 0.307 nan 8.150 nan 0.000 0.448 117 D N 0.041 120.442 120.400 0.002 0.000 2.219 117 D HA -0.040 4.617 4.640 0.027 0.000 0.205 117 D C 1.407 177.704 176.300 -0.004 0.000 0.970 117 D CA 1.301 55.299 54.000 -0.002 0.000 0.851 117 D CB -0.129 40.666 40.800 -0.008 0.000 0.943 117 D HN 0.352 nan 8.370 nan 0.000 0.488 118 S N -0.710 114.986 115.700 -0.007 0.000 2.634 118 S HA 0.289 4.775 4.470 0.027 0.000 0.221 118 S C 1.434 176.034 174.600 -0.000 0.000 0.952 118 S CA 0.313 58.509 58.200 -0.007 0.000 0.930 118 S CB 0.575 63.767 63.200 -0.013 0.000 0.780 118 S HN 0.383 nan 8.310 nan 0.000 0.498 119 G N 2.168 110.972 108.800 0.006 0.000 2.233 119 G HA2 -0.239 3.737 3.960 0.027 0.000 0.270 119 G HA3 -0.239 3.737 3.960 0.027 0.000 0.270 119 G C -0.014 174.897 174.900 0.017 0.000 1.011 119 G CA -0.067 45.040 45.100 0.011 0.000 0.762 119 G HN 0.482 nan 8.290 nan 0.000 0.511 120 I N 1.094 121.678 120.570 0.023 0.000 2.312 120 I HA 0.204 4.390 4.170 0.027 0.000 0.291 120 I C 0.363 176.526 176.117 0.076 0.000 1.031 120 I CA -1.205 60.118 61.300 0.039 0.000 1.293 120 I CB 0.448 38.467 38.000 0.032 0.000 1.403 120 I HN 0.032 nan 8.210 nan 0.000 0.484 121 N N 5.672 124.420 118.700 0.080 0.000 2.492 121 N HA 0.119 4.875 4.740 0.027 0.000 0.262 121 N C -0.883 174.750 175.510 0.205 0.000 1.202 121 N CA 0.205 53.322 53.050 0.112 0.000 0.926 121 N CB 1.226 39.751 38.487 0.063 0.000 1.078 121 N HN 0.352 nan 8.380 nan 0.000 0.454 122 F N 3.238 123.206 119.950 0.030 0.000 2.460 122 F HA 0.388 4.929 4.527 0.025 0.000 0.341 122 F C -0.672 175.158 175.800 0.050 0.000 1.130 122 F CA -1.092 56.931 58.000 0.039 0.000 0.962 122 F CB 0.715 39.738 39.000 0.039 0.000 1.171 122 F HN 0.241 nan 8.300 nan 0.000 0.436 123 I N 5.864 126.182 120.570 -0.419 0.000 2.313 123 I HA 0.245 4.431 4.170 0.027 0.000 0.286 123 I C 0.824 176.593 176.117 -0.581 0.000 1.091 123 I CA -0.429 60.659 61.300 -0.353 0.000 1.216 123 I CB 0.317 38.229 38.000 -0.146 0.000 1.434 123 I HN 0.693 nan 8.210 nan 0.000 0.487 124 G N 5.153 113.619 108.800 -0.556 0.000 2.356 124 G HA2 0.382 4.358 3.960 0.027 0.000 0.273 124 G HA3 0.382 4.358 3.960 0.027 0.000 0.273 124 G C -0.039 174.484 174.900 -0.629 0.000 1.213 124 G CA 0.062 44.924 45.100 -0.396 0.000 0.955 124 G HN 0.511 nan 8.290 nan 0.000 0.454 125 T N 1.500 115.648 114.554 -0.677 0.000 2.824 125 T HA 0.603 4.969 4.350 0.027 0.000 0.282 125 T C 0.538 174.974 174.700 -0.439 0.000 0.993 125 T CA -0.264 61.555 62.100 -0.469 0.000 0.967 125 T CB 2.019 70.869 68.868 -0.030 0.000 0.960 125 T HN 0.658 nan 8.240 nan 0.000 0.441 126 G N 1.081 109.699 108.800 -0.302 0.000 2.372 126 G HA2 0.540 4.516 3.960 0.027 0.000 0.283 126 G HA3 0.540 4.516 3.960 0.027 0.000 0.283 126 G C -0.824 174.033 174.900 -0.071 0.000 1.177 126 G CA -0.411 44.646 45.100 -0.071 0.000 0.842 126 G HN 0.666 nan 8.290 nan 0.000 0.503 127 V N 2.164 122.054 119.914 -0.040 0.000 2.419 127 V HA 0.356 4.492 4.120 0.027 0.000 0.287 127 V C 0.201 176.246 176.094 -0.083 0.000 1.017 127 V CA -0.674 61.580 62.300 -0.076 0.000 0.844 127 V CB 1.039 32.828 31.823 -0.058 0.000 1.011 127 V HN 0.777 nan 8.190 nan 0.000 0.429 128 S N 2.406 118.031 115.700 -0.125 0.000 2.694 128 S HA 0.729 5.215 4.470 0.027 0.000 0.278 128 S C 1.253 175.799 174.600 -0.090 0.000 1.152 128 S CA 0.449 58.559 58.200 -0.151 0.000 1.010 128 S CB 1.304 64.350 63.200 -0.258 0.000 1.104 128 S HN 1.693 nan 8.310 nan 0.000 0.547 129 G N -0.101 108.657 108.800 -0.069 0.000 2.155 129 G HA2 -0.021 3.956 3.960 0.027 0.000 0.257 129 G HA3 -0.021 3.956 3.960 0.027 0.000 0.257 129 G C 0.881 175.766 174.900 -0.024 0.000 0.983 129 G CA 0.457 45.530 45.100 -0.045 0.000 0.676 129 G HN 1.657 nan 8.290 nan 0.000 0.528 130 G N -0.453 108.337 108.800 -0.015 0.000 2.591 130 G HA2 -0.268 3.708 3.960 0.027 0.000 0.278 130 G HA3 -0.268 3.708 3.960 0.027 0.000 0.278 130 G C 0.835 175.732 174.900 -0.006 0.000 1.293 130 G CA 1.094 46.193 45.100 -0.003 0.000 0.930 130 G HN 0.904 nan 8.290 nan 0.000 0.562 131 E N 0.021 120.223 120.200 0.002 0.000 2.007 131 E HA -0.162 4.204 4.350 0.027 0.000 0.194 131 E C 2.486 179.086 176.600 -0.001 0.000 0.999 131 E CA 1.280 57.682 56.400 0.003 0.000 0.811 131 E CB -0.178 29.528 29.700 0.011 0.000 0.762 131 E HN 0.523 nan 8.360 nan 0.000 0.450 132 K N 0.550 120.952 120.400 0.002 0.000 2.160 132 K HA -0.178 4.158 4.320 0.027 0.000 0.206 132 K C 2.159 178.750 176.600 -0.016 0.000 1.047 132 K CA 1.477 57.763 56.287 -0.001 0.000 0.930 132 K CB -0.299 32.204 32.500 0.005 0.000 0.720 132 K HN 0.197 nan 8.250 nan 0.000 0.450 133 G N 0.261 109.047 108.800 -0.024 0.000 2.402 133 G HA2 -0.230 3.746 3.960 0.027 0.000 0.216 133 G HA3 -0.230 3.746 3.960 0.027 0.000 0.216 133 G C 1.546 176.418 174.900 -0.046 0.000 1.162 133 G CA 0.811 45.886 45.100 -0.041 0.000 0.777 133 G HN 0.422 nan 8.290 nan 0.000 0.539 134 A N 0.177 122.974 122.820 -0.039 0.000 1.972 134 A HA 0.080 4.417 4.320 0.027 0.000 0.219 134 A C 2.297 179.857 177.584 -0.039 0.000 1.169 134 A CA 1.656 53.666 52.037 -0.044 0.000 0.635 134 A CB -0.285 18.699 19.000 -0.027 0.000 0.810 134 A HN 0.449 nan 8.150 nan 0.000 0.446 135 L N -1.170 120.038 121.223 -0.026 0.000 2.162 135 L HA 0.155 4.512 4.340 0.027 0.000 0.205 135 L C 1.855 178.711 176.870 -0.023 0.000 1.086 135 L CA 1.647 56.474 54.840 -0.021 0.000 0.778 135 L CB -0.244 41.811 42.059 -0.007 0.000 0.928 135 L HN 0.350 nan 8.230 nan 0.000 0.446 136 L N -1.393 119.815 121.223 -0.025 0.000 2.609 136 L HA 0.503 4.859 4.340 0.027 0.000 0.230 136 L C 0.428 177.278 176.870 -0.033 0.000 1.064 136 L CA 0.316 55.142 54.840 -0.023 0.000 0.873 136 L CB 0.304 42.352 42.059 -0.018 0.000 1.139 136 L HN 0.292 nan 8.230 nan 0.000 0.490 137 G N 1.398 110.171 108.800 -0.046 0.000 2.110 137 G HA2 0.167 4.143 3.960 0.027 0.000 0.218 137 G HA3 0.167 4.143 3.960 0.027 0.000 0.218 137 G C -3.264 171.598 174.900 -0.064 0.000 2.460 137 G CA -0.549 44.519 45.100 -0.053 0.000 0.838 137 G HN -0.308 nan 8.290 nan 0.000 0.534 138 P HA 0.515 nan 4.420 nan 0.000 0.281 138 P C 0.039 177.293 177.300 -0.077 0.000 1.264 138 P CA -0.401 62.644 63.100 -0.091 0.000 0.824 138 P CB 1.980 33.606 31.700 -0.124 0.000 1.092 139 S N 1.316 116.978 115.700 -0.064 0.000 2.465 139 S HA 0.492 4.979 4.470 0.027 0.000 0.279 139 S C -0.181 174.386 174.600 -0.055 0.000 1.201 139 S CA -0.548 57.640 58.200 -0.020 0.000 1.053 139 S CB -0.807 62.413 63.200 0.033 0.000 0.953 139 S HN 0.245 nan 8.310 nan 0.000 0.488 140 M N 4.982 124.553 119.600 -0.048 0.000 2.383 140 M HA 0.457 4.953 4.480 0.027 0.000 0.325 140 M C -0.919 175.358 176.300 -0.039 0.000 1.092 140 M CA -0.300 54.948 55.300 -0.087 0.000 0.961 140 M CB 2.087 34.573 32.600 -0.190 0.000 1.672 140 M HN 0.500 nan 8.290 nan 0.000 0.438 141 M N 4.596 124.154 119.600 -0.070 0.000 1.986 141 M HA 0.336 4.832 4.480 0.027 0.000 0.247 141 M C -2.518 173.658 176.300 -0.207 0.000 0.851 141 M CA -1.437 53.794 55.300 -0.114 0.000 0.785 141 M CB 1.164 33.725 32.600 -0.065 0.000 1.554 141 M HN 0.159 nan 8.290 nan 0.000 0.361 142 P HA 0.579 nan 4.420 nan 0.000 0.286 142 P C -0.359 176.662 177.300 -0.465 0.000 1.261 142 P CA -0.144 62.793 63.100 -0.272 0.000 0.821 142 P CB 1.678 33.255 31.700 -0.204 0.000 1.013 143 G N 0.010 108.568 108.800 -0.403 0.000 2.746 143 G HA2 0.696 4.672 3.960 0.027 0.000 0.297 143 G HA3 0.696 4.672 3.960 0.027 0.000 0.297 143 G C -0.747 174.031 174.900 -0.203 0.000 1.426 143 G CA -0.425 44.415 45.100 -0.433 0.000 0.989 143 G HN 0.794 nan 8.290 nan 0.000 0.520 144 G N -0.077 108.685 108.800 -0.063 0.000 2.325 144 G HA2 0.348 4.324 3.960 0.027 0.000 0.285 144 G HA3 0.348 4.324 3.960 0.027 0.000 0.285 144 G C -0.944 174.083 174.900 0.211 0.000 1.303 144 G CA -0.939 44.209 45.100 0.080 0.000 0.970 144 G HN 0.828 nan 8.290 nan 0.000 0.490 145 Q N 0.269 120.162 119.800 0.155 0.000 2.239 145 Q HA 0.302 4.658 4.340 0.027 0.000 0.286 145 Q C 1.435 177.479 176.000 0.074 0.000 1.102 145 Q CA 0.564 56.440 55.803 0.122 0.000 0.936 145 Q CB 1.271 30.057 28.738 0.079 0.000 1.127 145 Q HN 0.657 nan 8.270 nan 0.000 0.380 146 K N 3.034 123.419 120.400 -0.025 0.000 2.044 146 K HA -0.272 4.065 4.320 0.027 0.000 0.210 146 K C 0.874 177.340 176.600 -0.222 0.000 1.049 146 K CA 1.966 58.019 56.287 -0.389 0.000 0.927 146 K CB 0.177 32.423 32.500 -0.422 0.000 0.713 146 K HN 0.580 nan 8.250 nan 0.000 0.443 147 E N 0.046 120.177 120.200 -0.114 0.000 2.077 147 E HA -0.091 4.275 4.350 0.027 0.000 0.193 147 E C 1.958 178.508 176.600 -0.084 0.000 0.989 147 E CA 1.519 57.864 56.400 -0.091 0.000 0.800 147 E CB -0.544 29.123 29.700 -0.055 0.000 0.746 147 E HN 0.444 nan 8.360 nan 0.000 0.452 148 A N 0.271 123.063 122.820 -0.046 0.000 1.877 148 A HA -0.220 4.116 4.320 0.027 0.000 0.216 148 A C 2.189 179.730 177.584 -0.071 0.000 1.186 148 A CA 1.606 53.618 52.037 -0.041 0.000 0.620 148 A CB -0.988 18.012 19.000 0.001 0.000 0.822 148 A HN 0.406 nan 8.150 nan 0.000 0.443 149 Y N 1.474 121.684 120.300 -0.150 0.000 2.165 149 Y HA -0.255 4.312 4.550 0.029 0.000 0.286 149 Y C 1.712 177.494 175.900 -0.197 0.000 1.155 149 Y CA 2.042 60.033 58.100 -0.181 0.000 1.164 149 Y CB -0.408 37.977 38.460 -0.125 0.000 0.978 149 Y HN 0.368 nan 8.280 nan 0.000 0.513 150 D N 0.200 120.364 120.400 -0.393 0.000 2.182 150 D HA -0.188 4.468 4.640 0.027 0.000 0.201 150 D C 2.174 178.263 176.300 -0.353 0.000 0.986 150 D CA 1.570 55.330 54.000 -0.400 0.000 0.847 150 D CB -0.374 40.296 40.800 -0.217 0.000 0.942 150 D HN 0.439 nan 8.370 nan 0.000 0.467 151 L N -0.106 120.953 121.223 -0.273 0.000 2.291 151 L HA -0.060 4.296 4.340 0.027 0.000 0.214 151 L C 2.114 178.832 176.870 -0.253 0.000 1.120 151 L CA 0.341 55.058 54.840 -0.205 0.000 0.799 151 L CB 0.025 42.006 42.059 -0.130 0.000 0.925 151 L HN -0.037 nan 8.230 nan 0.000 0.446 152 V N -0.566 119.108 119.914 -0.400 0.000 2.825 152 V HA 0.005 4.141 4.120 0.027 0.000 0.246 152 V C 2.696 178.446 176.094 -0.573 0.000 1.068 152 V CA 1.055 63.072 62.300 -0.473 0.000 1.088 152 V CB -0.292 31.179 31.823 -0.587 0.000 0.733 152 V HN 0.374 nan 8.190 nan 0.000 0.468 153 A N 1.247 123.606 122.820 -0.768 0.000 1.915 153 A HA -0.226 4.110 4.320 0.027 0.000 0.220 153 A C 0.514 177.985 177.584 -0.189 0.000 1.198 153 A CA 2.635 54.328 52.037 -0.573 0.000 0.647 153 A CB -2.053 16.556 19.000 -0.652 0.000 0.825 153 A HN 0.531 nan 8.150 nan 0.000 0.456 154 P HA -0.153 nan 4.420 nan 0.000 0.215 154 P C 1.482 178.782 177.300 -0.000 0.000 1.153 154 P CA 1.105 64.182 63.100 -0.039 0.000 0.853 154 P CB -0.162 31.536 31.700 -0.003 0.000 0.788 155 I N -2.272 118.245 120.570 -0.088 0.000 2.142 155 I HA -0.251 3.935 4.170 0.027 0.000 0.240 155 I C 2.217 178.354 176.117 0.033 0.000 1.078 155 I CA 1.500 62.701 61.300 -0.166 0.000 1.343 155 I CB -0.723 36.977 38.000 -0.500 0.000 1.046 155 I HN -0.141 nan 8.210 nan 0.000 0.405 156 F N 1.565 121.403 119.950 -0.187 0.000 2.126 156 F HA -0.216 4.326 4.527 0.025 0.000 0.299 156 F C 2.533 178.309 175.800 -0.040 0.000 1.096 156 F CA 1.407 59.355 58.000 -0.087 0.000 1.255 156 F CB -0.858 38.153 39.000 0.019 0.000 0.997 156 F HN 0.165 nan 8.300 nan 0.000 0.479 157 E N -0.852 119.440 120.200 0.152 0.000 2.274 157 E HA -0.183 4.184 4.350 0.027 0.000 0.194 157 E C 2.024 178.653 176.600 0.048 0.000 0.996 157 E CA 0.675 57.126 56.400 0.086 0.000 0.840 157 E CB -0.184 29.555 29.700 0.065 0.000 0.772 157 E HN 0.551 nan 8.360 nan 0.000 0.491 158 Q N -0.001 119.827 119.800 0.047 0.000 2.250 158 Q HA -0.006 4.350 4.340 0.027 0.000 0.200 158 Q C 2.247 178.255 176.000 0.015 0.000 0.941 158 Q CA 0.717 56.546 55.803 0.044 0.000 0.872 158 Q CB 0.207 29.003 28.738 0.097 0.000 0.965 158 Q HN 0.433 nan 8.270 nan 0.000 0.480 159 I N -3.125 117.432 120.570 -0.021 0.000 3.462 159 I HA 0.303 4.489 4.170 0.027 0.000 0.290 159 I C 0.833 176.907 176.117 -0.072 0.000 1.236 159 I CA -0.386 60.878 61.300 -0.060 0.000 1.418 159 I CB 0.025 37.953 38.000 -0.121 0.000 1.102 159 I HN -0.202 nan 8.210 nan 0.000 0.441 160 A N 2.280 125.060 122.820 -0.066 0.000 2.462 160 A HA 0.617 4.954 4.320 0.027 0.000 0.243 160 A C 0.919 178.483 177.584 -0.033 0.000 1.076 160 A CA 0.114 52.114 52.037 -0.062 0.000 0.773 160 A CB -0.148 18.830 19.000 -0.036 0.000 1.010 160 A HN 0.555 nan 8.150 nan 0.000 0.493 161 A N 2.755 125.554 122.820 -0.035 0.000 2.613 161 A HA 0.337 4.673 4.320 0.027 0.000 0.230 161 A C 0.348 177.931 177.584 -0.003 0.000 1.051 161 A CA 0.412 52.437 52.037 -0.020 0.000 0.754 161 A CB -0.017 18.969 19.000 -0.024 0.000 0.979 161 A HN 0.667 nan 8.150 nan 0.000 0.510 162 K N 1.493 121.894 120.400 0.002 0.000 2.235 162 K HA 0.510 4.846 4.320 0.027 0.000 0.266 162 K C -0.005 176.605 176.600 0.017 0.000 0.980 162 K CA -0.110 56.184 56.287 0.012 0.000 0.849 162 K CB 1.565 34.071 32.500 0.010 0.000 1.098 162 K HN 0.810 nan 8.250 nan 0.000 0.445 163 A N 5.431 128.267 122.820 0.026 0.000 2.561 163 A HA 0.083 4.419 4.320 0.027 0.000 0.251 163 A C -1.019 176.582 177.584 0.028 0.000 1.062 163 A CA -0.642 51.416 52.037 0.034 0.000 0.761 163 A CB -0.202 18.823 19.000 0.040 0.000 0.986 163 A HN 0.456 nan 8.150 nan 0.000 0.510 164 P HA -0.193 nan 4.420 nan 0.000 0.219 164 P C 0.894 178.211 177.300 0.028 0.000 1.146 164 P CA 1.249 64.365 63.100 0.027 0.000 0.808 164 P CB 0.265 31.983 31.700 0.031 0.000 0.779 165 Q N 0.753 120.572 119.800 0.032 0.000 2.020 165 Q HA -0.153 4.204 4.340 0.027 0.000 0.202 165 Q C 1.391 177.405 176.000 0.022 0.000 0.982 165 Q CA 2.215 58.035 55.803 0.028 0.000 0.838 165 Q CB -0.572 28.184 28.738 0.031 0.000 0.899 165 Q HN 0.465 nan 8.270 nan 0.000 0.423 166 D N -4.355 116.058 120.400 0.022 0.000 2.516 166 D HA 0.234 4.890 4.640 0.027 0.000 0.241 166 D C 0.813 177.123 176.300 0.017 0.000 1.246 166 D CA 0.442 54.453 54.000 0.018 0.000 0.808 166 D CB 0.366 41.176 40.800 0.017 0.000 1.147 166 D HN 0.221 nan 8.370 nan 0.000 0.527 167 G N 0.570 109.381 108.800 0.019 0.000 2.176 167 G HA2 -0.328 3.648 3.960 0.027 0.000 0.253 167 G HA3 -0.328 3.648 3.960 0.027 0.000 0.253 167 G C 0.142 175.053 174.900 0.019 0.000 0.979 167 G CA 0.079 45.189 45.100 0.017 0.000 0.641 167 G HN 0.404 nan 8.290 nan 0.000 0.530 168 K N 1.438 121.851 120.400 0.022 0.000 2.448 168 K HA 0.318 4.655 4.320 0.027 0.000 0.278 168 K C -2.254 174.362 176.600 0.027 0.000 1.009 168 K CA -1.089 55.212 56.287 0.024 0.000 0.995 168 K CB 0.504 33.019 32.500 0.024 0.000 0.917 168 K HN 0.089 nan 8.250 nan 0.000 0.481 169 P HA -0.015 nan 4.420 nan 0.000 0.267 169 P C -0.527 176.796 177.300 0.037 0.000 1.205 169 P CA -0.195 62.925 63.100 0.033 0.000 0.765 169 P CB 0.421 32.149 31.700 0.045 0.000 0.828 170 C N 4.619 123.938 119.300 0.033 0.000 3.506 170 C HA 0.327 4.804 4.460 0.027 0.000 0.578 170 C C 0.695 175.707 174.990 0.037 0.000 1.153 170 C CA 0.107 59.150 59.018 0.042 0.000 1.248 170 C CB -1.958 25.812 27.740 0.050 0.000 1.532 170 C HN 0.366 nan 8.230 nan 0.000 0.646 171 V N 1.222 121.166 119.914 0.050 0.000 2.969 171 V HA 0.905 5.041 4.120 0.027 0.000 0.304 171 V C -0.979 175.171 176.094 0.093 0.000 1.192 171 V CA 0.035 62.380 62.300 0.075 0.000 0.962 171 V CB 2.108 34.012 31.823 0.136 0.000 1.045 171 V HN 0.576 nan 8.190 nan 0.000 0.428 172 A N 4.447 127.299 122.820 0.054 0.000 2.604 172 A HA 0.681 5.018 4.320 0.027 0.000 0.295 172 A C -1.653 175.883 177.584 -0.081 0.000 1.067 172 A CA -0.598 51.471 52.037 0.054 0.000 0.683 172 A CB 1.160 20.162 19.000 0.003 0.000 1.281 172 A HN 1.475 nan 8.150 nan 0.000 0.407 173 Y N 2.610 122.765 120.300 -0.240 0.000 2.729 173 Y HA 0.158 4.725 4.550 0.029 0.000 0.331 173 Y C 1.160 176.873 175.900 -0.311 0.000 1.208 173 Y CA 0.306 58.127 58.100 -0.465 0.000 1.521 173 Y CB 0.456 38.744 38.460 -0.288 0.000 1.233 173 Y HN 0.598 nan 8.280 nan 0.000 0.539 174 M N 4.135 123.224 119.600 -0.851 0.000 2.545 174 M HA 0.294 4.791 4.480 0.027 0.000 0.264 174 M C 0.960 176.743 176.300 -0.861 0.000 1.155 174 M CA 1.117 55.990 55.300 -0.712 0.000 1.162 174 M CB -0.533 31.714 32.600 -0.589 0.000 1.330 174 M HN 0.827 nan 8.290 nan 0.000 0.479 175 G N -0.449 107.541 108.800 -1.350 0.000 2.356 175 G HA2 0.402 4.378 3.960 0.027 0.000 0.288 175 G HA3 0.402 4.378 3.960 0.027 0.000 0.288 175 G C -1.374 173.187 174.900 -0.566 0.000 1.302 175 G CA -0.540 44.036 45.100 -0.873 0.000 0.887 175 G HN 0.419 nan 8.290 nan 0.000 0.521 176 A N -0.088 122.699 122.820 -0.056 0.000 2.455 176 A HA 0.544 4.880 4.320 0.027 0.000 0.244 176 A C 1.507 179.130 177.584 0.065 0.000 1.099 176 A CA 1.477 53.589 52.037 0.125 0.000 0.786 176 A CB -0.568 18.587 19.000 0.257 0.000 1.051 176 A HN 2.700 nan 8.150 nan 0.000 0.508 177 N N -0.676 118.111 118.700 0.145 0.000 1.188 177 N HA -0.298 4.458 4.740 0.027 0.000 0.143 177 N C 0.856 176.407 175.510 0.069 0.000 0.392 177 N CA 2.615 55.765 53.050 0.167 0.000 1.037 177 N CB -1.421 37.211 38.487 0.243 0.000 1.490 177 N HN 1.240 nan 8.380 nan 0.000 0.446 178 G N -1.638 107.247 108.800 0.142 0.000 3.518 178 G HA2 0.563 4.539 3.960 0.027 0.000 0.273 178 G HA3 0.563 4.539 3.960 0.027 0.000 0.273 178 G C 1.075 175.680 174.900 -0.492 0.000 1.199 178 G CA 0.496 45.627 45.100 0.051 0.000 0.899 178 G HN 0.888 nan 8.290 nan 0.000 0.533 179 A N 0.514 122.660 122.820 -1.123 0.000 1.929 179 A HA 0.202 4.538 4.320 0.027 0.000 0.216 179 A C 2.550 179.624 177.584 -0.851 0.000 1.176 179 A CA 1.836 52.804 52.037 -1.782 0.000 0.628 179 A CB -0.581 17.401 19.000 -1.697 0.000 0.816 179 A HN 0.441 nan 8.150 nan 0.000 0.444 180 G N -1.029 107.414 108.800 -0.595 0.000 2.433 180 G HA2 -0.246 3.730 3.960 0.027 0.000 0.216 180 G HA3 -0.246 3.730 3.960 0.027 0.000 0.216 180 G C 1.430 176.162 174.900 -0.281 0.000 1.186 180 G CA 1.262 46.100 45.100 -0.436 0.000 0.779 180 G HN 0.729 nan 8.290 nan 0.000 0.543 181 H N -2.057 116.921 119.070 -0.153 0.000 2.457 181 H HA 0.005 4.580 4.556 0.033 0.000 0.294 181 H C 2.139 177.450 175.328 -0.028 0.000 1.064 181 H CA 0.955 56.982 56.048 -0.036 0.000 1.330 181 H CB -0.020 29.762 29.762 0.033 0.000 1.395 181 H HN 0.413 nan 8.280 nan 0.000 0.541 182 Y N 0.513 120.735 120.300 -0.130 0.000 2.128 182 Y HA -0.274 4.287 4.550 0.019 0.000 0.284 182 Y C 2.281 178.108 175.900 -0.121 0.000 1.154 182 Y CA 1.381 59.336 58.100 -0.242 0.000 1.149 182 Y CB -0.316 37.802 38.460 -0.570 0.000 0.976 182 Y HN -0.025 nan 8.280 nan 0.000 0.505 183 V N 0.432 120.357 119.914 0.019 0.000 2.307 183 V HA -0.287 3.849 4.120 0.027 0.000 0.245 183 V C 2.280 178.470 176.094 0.160 0.000 1.045 183 V CA 2.207 64.556 62.300 0.083 0.000 1.024 183 V CB -0.756 31.060 31.823 -0.013 0.000 0.651 183 V HN 0.280 nan 8.190 nan 0.000 0.449 184 K N 0.589 121.054 120.400 0.107 0.000 2.152 184 K HA -0.213 4.123 4.320 0.027 0.000 0.206 184 K C 2.091 178.754 176.600 0.106 0.000 1.048 184 K CA 2.026 58.383 56.287 0.117 0.000 0.933 184 K CB -0.519 32.035 32.500 0.091 0.000 0.721 184 K HN 0.467 nan 8.250 nan 0.000 0.447 185 M N -0.227 119.405 119.600 0.055 0.000 2.067 185 M HA -0.163 4.333 4.480 0.027 0.000 0.260 185 M C 1.689 177.948 176.300 -0.067 0.000 1.069 185 M CA 1.871 57.185 55.300 0.023 0.000 1.117 185 M CB -0.117 32.452 32.600 -0.051 0.000 1.334 185 M HN 0.058 nan 8.290 nan 0.000 0.407 186 V N 0.516 120.364 119.914 -0.109 0.000 2.392 186 V HA -0.326 3.811 4.120 0.027 0.000 0.249 186 V C 2.647 178.656 176.094 -0.141 0.000 1.059 186 V CA 2.273 64.510 62.300 -0.105 0.000 1.051 186 V CB -1.455 30.352 31.823 -0.027 0.000 0.658 186 V HN 0.642 nan 8.190 nan 0.000 0.455 187 H N 0.989 119.933 119.070 -0.210 0.000 2.289 187 H HA -0.196 4.375 4.556 0.025 0.000 0.296 187 H C 2.243 177.340 175.328 -0.385 0.000 1.091 187 H CA 2.342 58.046 56.048 -0.573 0.000 1.274 187 H CB -0.162 29.233 29.762 -0.612 0.000 1.364 187 H HN 0.391 nan 8.280 nan 0.000 0.490 188 N N 0.260 118.909 118.700 -0.085 0.000 2.104 188 N HA -0.107 4.649 4.740 0.027 0.000 0.190 188 N C 2.222 177.553 175.510 -0.297 0.000 1.024 188 N CA 1.201 54.174 53.050 -0.129 0.000 0.853 188 N CB -0.999 37.446 38.487 -0.069 0.000 1.008 188 N HN 0.529 nan 8.380 nan 0.000 0.424 189 G N 1.292 109.894 108.800 -0.331 0.000 2.433 189 G HA2 -0.184 3.792 3.960 0.027 0.000 0.216 189 G HA3 -0.184 3.792 3.960 0.027 0.000 0.216 189 G C 1.647 176.377 174.900 -0.283 0.000 1.186 189 G CA 0.510 45.389 45.100 -0.369 0.000 0.779 189 G HN 0.279 nan 8.290 nan 0.000 0.543 190 I N 0.661 121.031 120.570 -0.333 0.000 2.194 190 I HA -0.223 3.963 4.170 0.027 0.000 0.246 190 I C 2.686 178.650 176.117 -0.255 0.000 1.093 190 I CA 1.657 62.734 61.300 -0.372 0.000 1.355 190 I CB -0.238 37.412 38.000 -0.584 0.000 1.046 190 I HN 0.349 nan 8.210 nan 0.000 0.413 191 E N 0.421 120.450 120.200 -0.285 0.000 2.130 191 E HA -0.271 4.095 4.350 0.027 0.000 0.196 191 E C 2.177 178.797 176.600 0.032 0.000 0.998 191 E CA 1.602 57.916 56.400 -0.143 0.000 0.806 191 E CB -0.069 29.539 29.700 -0.154 0.000 0.738 191 E HN 0.455 nan 8.360 nan 0.000 0.459 192 Y N -0.058 120.127 120.300 -0.192 0.000 2.263 192 Y HA 0.016 4.585 4.550 0.032 0.000 0.292 192 Y C 2.401 178.214 175.900 -0.145 0.000 1.130 192 Y CA 1.157 59.158 58.100 -0.165 0.000 1.179 192 Y CB -0.941 37.406 38.460 -0.188 0.000 0.998 192 Y HN 0.157 nan 8.280 nan 0.000 0.532 193 G N -0.268 108.544 108.800 0.020 0.000 2.433 193 G HA2 -0.239 3.737 3.960 0.027 0.000 0.216 193 G HA3 -0.239 3.737 3.960 0.027 0.000 0.216 193 G C 1.389 176.285 174.900 -0.006 0.000 1.186 193 G CA 1.180 46.266 45.100 -0.023 0.000 0.779 193 G HN 0.243 nan 8.290 nan 0.000 0.543 194 D N 0.415 120.827 120.400 0.020 0.000 2.116 194 D HA -0.115 4.541 4.640 0.027 0.000 0.193 194 D C 2.615 178.915 176.300 0.000 0.000 0.998 194 D CA 0.973 55.006 54.000 0.055 0.000 0.836 194 D CB -0.326 40.527 40.800 0.089 0.000 0.951 194 D HN 0.279 nan 8.370 nan 0.000 0.449 195 M N -0.198 119.377 119.600 -0.043 0.000 2.080 195 M HA -0.236 4.261 4.480 0.027 0.000 0.260 195 M C 2.243 178.488 176.300 -0.093 0.000 1.068 195 M CA 1.396 56.641 55.300 -0.092 0.000 1.109 195 M CB -0.129 32.382 32.600 -0.149 0.000 1.342 195 M HN -0.068 nan 8.290 nan 0.000 0.405 196 Q N 0.798 120.544 119.800 -0.090 0.000 2.079 196 Q HA -0.083 4.274 4.340 0.027 0.000 0.200 196 Q C 1.760 177.691 176.000 -0.116 0.000 0.974 196 Q CA 1.646 57.391 55.803 -0.096 0.000 0.840 196 Q CB -0.449 28.234 28.738 -0.092 0.000 0.898 196 Q HN 0.518 nan 8.270 nan 0.000 0.430 197 L N -0.247 120.908 121.223 -0.114 0.000 2.013 197 L HA -0.238 4.118 4.340 0.027 0.000 0.212 197 L C 2.363 179.200 176.870 -0.054 0.000 1.073 197 L CA 1.388 56.126 54.840 -0.170 0.000 0.753 197 L CB -0.519 41.526 42.059 -0.025 0.000 0.890 197 L HN 0.301 nan 8.230 nan 0.000 0.432 198 I N -0.458 120.138 120.570 0.044 0.000 2.226 198 I HA -0.306 3.880 4.170 0.027 0.000 0.245 198 I C 2.777 178.987 176.117 0.155 0.000 1.100 198 I CA 1.183 62.569 61.300 0.144 0.000 1.374 198 I CB -0.456 37.549 38.000 0.009 0.000 1.057 198 I HN 0.225 nan 8.210 nan 0.000 0.413 199 A N 0.375 123.220 122.820 0.041 0.000 1.908 199 A HA -0.254 4.083 4.320 0.027 0.000 0.218 199 A C 2.207 179.889 177.584 0.162 0.000 1.181 199 A CA 1.906 53.998 52.037 0.093 0.000 0.627 199 A CB -0.591 18.414 19.000 0.009 0.000 0.818 199 A HN 0.460 nan 8.150 nan 0.000 0.445 200 E N -0.275 119.929 120.200 0.007 0.000 2.028 200 E HA -0.111 4.256 4.350 0.027 0.000 0.191 200 E C 2.357 179.046 176.600 0.147 0.000 0.988 200 E CA 1.194 57.572 56.400 -0.036 0.000 0.799 200 E CB -0.196 29.275 29.700 -0.383 0.000 0.755 200 E HN 0.568 nan 8.360 nan 0.000 0.447 201 S N 0.529 116.375 115.700 0.244 0.000 2.381 201 S HA -0.272 4.214 4.470 0.027 0.000 0.230 201 S C 1.785 176.612 174.600 0.378 0.000 1.052 201 S CA 1.876 60.352 58.200 0.461 0.000 1.068 201 S CB -0.511 63.061 63.200 0.620 0.000 0.918 201 S HN 0.402 nan 8.310 nan 0.000 0.448 202 Y N 2.255 122.726 120.300 0.285 0.000 2.133 202 Y HA -0.147 4.419 4.550 0.027 0.000 0.287 202 Y C 2.172 178.127 175.900 0.092 0.000 1.134 202 Y CA 1.869 60.099 58.100 0.216 0.000 1.133 202 Y CB -0.859 37.732 38.460 0.218 0.000 0.987 202 Y HN 0.117 nan 8.280 nan 0.000 0.502 203 D N 0.357 120.708 120.400 -0.081 0.000 2.149 203 D HA -0.221 4.435 4.640 0.027 0.000 0.194 203 D C 2.173 178.380 176.300 -0.155 0.000 1.001 203 D CA 1.886 55.759 54.000 -0.212 0.000 0.849 203 D CB -0.379 40.413 40.800 -0.015 0.000 0.939 203 D HN 0.499 nan 8.370 nan 0.000 0.449 204 L N -0.326 120.875 121.223 -0.036 0.000 2.017 204 L HA -0.163 4.194 4.340 0.027 0.000 0.208 204 L C 2.663 179.460 176.870 -0.122 0.000 1.073 204 L CA 0.682 55.500 54.840 -0.037 0.000 0.745 204 L CB -0.432 41.661 42.059 0.057 0.000 0.894 204 L HN 0.106 nan 8.230 nan 0.000 0.432 205 L N -0.266 120.883 121.223 -0.124 0.000 2.079 205 L HA -0.256 4.101 4.340 0.027 0.000 0.210 205 L C 2.669 179.412 176.870 -0.211 0.000 1.081 205 L CA 1.461 56.194 54.840 -0.178 0.000 0.752 205 L CB -0.487 41.464 42.059 -0.179 0.000 0.896 205 L HN 0.257 nan 8.230 nan 0.000 0.433 206 K N 0.009 120.242 120.400 -0.278 0.000 2.044 206 K HA -0.077 4.259 4.320 0.027 0.000 0.204 206 K C 2.349 178.833 176.600 -0.192 0.000 1.045 206 K CA 0.908 57.023 56.287 -0.286 0.000 0.951 206 K CB 0.135 32.337 32.500 -0.498 0.000 0.738 206 K HN 0.087 nan 8.250 nan 0.000 0.443 207 R N -0.022 120.371 120.500 -0.178 0.000 2.100 207 R HA 0.139 4.495 4.340 0.027 0.000 0.220 207 R C 2.244 178.495 176.300 -0.082 0.000 1.091 207 R CA 0.956 56.991 56.100 -0.108 0.000 0.986 207 R CB 0.066 30.315 30.300 -0.085 0.000 0.888 207 R HN 0.221 nan 8.270 nan 0.000 0.444 208 I N 0.151 120.652 120.570 -0.114 0.000 2.429 208 I HA -0.128 4.058 4.170 0.027 0.000 0.247 208 I C 1.564 177.565 176.117 -0.192 0.000 1.099 208 I CA 0.898 62.124 61.300 -0.124 0.000 1.422 208 I CB 0.133 38.029 38.000 -0.173 0.000 1.112 208 I HN 0.098 nan 8.210 nan 0.000 0.430 209 L N 0.601 121.665 121.223 -0.265 0.000 2.591 209 L HA 0.228 4.584 4.340 0.027 0.000 0.228 209 L C 1.377 178.180 176.870 -0.111 0.000 1.133 209 L CA 0.384 55.065 54.840 -0.266 0.000 0.880 209 L CB -0.592 41.276 42.059 -0.319 0.000 1.033 209 L HN 0.463 nan 8.230 nan 0.000 0.450 210 G N 1.516 110.262 108.800 -0.090 0.000 2.283 210 G HA2 -0.291 3.685 3.960 0.027 0.000 0.280 210 G HA3 -0.291 3.685 3.960 0.027 0.000 0.280 210 G C 0.175 175.036 174.900 -0.064 0.000 1.029 210 G CA 0.105 45.171 45.100 -0.057 0.000 0.840 210 G HN 0.274 nan 8.290 nan 0.000 0.505 211 L N 0.887 122.051 121.223 -0.098 0.000 2.371 211 L HA 0.504 4.861 4.340 0.027 0.000 0.272 211 L C 1.409 178.228 176.870 -0.085 0.000 1.124 211 L CA -0.130 54.653 54.840 -0.094 0.000 0.816 211 L CB 1.280 43.263 42.059 -0.127 0.000 1.129 211 L HN 0.440 nan 8.230 nan 0.000 0.448 212 S N 1.102 116.764 115.700 -0.064 0.000 2.681 212 S HA 0.214 4.700 4.470 0.027 0.000 0.270 212 S C 0.843 175.390 174.600 -0.089 0.000 1.209 212 S CA -0.791 57.375 58.200 -0.057 0.000 0.988 212 S CB 0.966 64.153 63.200 -0.021 0.000 1.006 212 S HN 0.581 nan 8.310 nan 0.000 0.558 213 N N 1.324 119.928 118.700 -0.159 0.000 2.043 213 N HA -0.110 4.646 4.740 0.027 0.000 0.193 213 N C 2.035 177.432 175.510 -0.188 0.000 1.037 213 N CA 1.826 54.716 53.050 -0.267 0.000 0.851 213 N CB -1.413 36.611 38.487 -0.771 0.000 1.027 213 N HN 0.822 nan 8.380 nan 0.000 0.422 214 A N 1.336 124.072 122.820 -0.141 0.000 1.940 214 A HA -0.194 4.142 4.320 0.027 0.000 0.219 214 A C 2.087 179.639 177.584 -0.053 0.000 1.176 214 A CA 1.659 53.667 52.037 -0.048 0.000 0.631 214 A CB -0.466 18.547 19.000 0.021 0.000 0.814 214 A HN 0.460 nan 8.150 nan 0.000 0.446 215 E N -0.340 119.820 120.200 -0.067 0.000 2.028 215 E HA -0.083 4.283 4.350 0.027 0.000 0.190 215 E C 1.924 178.446 176.600 -0.130 0.000 0.984 215 E CA 1.077 57.424 56.400 -0.088 0.000 0.800 215 E CB -0.339 29.308 29.700 -0.087 0.000 0.758 215 E HN 0.657 nan 8.360 nan 0.000 0.448 216 I N 1.812 122.311 120.570 -0.118 0.000 2.194 216 I HA -0.364 3.823 4.170 0.027 0.000 0.246 216 I C 2.942 179.027 176.117 -0.053 0.000 1.093 216 I CA 1.447 62.670 61.300 -0.129 0.000 1.355 216 I CB -0.377 37.632 38.000 0.014 0.000 1.046 216 I HN 0.198 nan 8.210 nan 0.000 0.413 217 Q N 1.320 121.124 119.800 0.007 0.000 2.062 217 Q HA -0.316 4.041 4.340 0.027 0.000 0.209 217 Q C 2.286 178.278 176.000 -0.014 0.000 0.996 217 Q CA 2.619 58.442 55.803 0.033 0.000 0.859 217 Q CB -0.246 28.483 28.738 -0.015 0.000 0.920 217 Q HN 0.557 nan 8.270 nan 0.000 0.415 218 A N 0.208 122.983 122.820 -0.074 0.000 1.972 218 A HA -0.127 4.210 4.320 0.027 0.000 0.219 218 A C 1.973 179.441 177.584 -0.193 0.000 1.169 218 A CA 1.261 53.241 52.037 -0.096 0.000 0.635 218 A CB -0.533 18.416 19.000 -0.084 0.000 0.810 218 A HN 0.505 nan 8.150 nan 0.000 0.446 219 I N -1.829 118.533 120.570 -0.346 0.000 2.133 219 I HA -0.224 3.963 4.170 0.027 0.000 0.238 219 I C 2.150 177.772 176.117 -0.825 0.000 1.074 219 I CA 1.397 62.276 61.300 -0.702 0.000 1.342 219 I CB -0.416 37.004 38.000 -0.966 0.000 1.053 219 I HN 0.301 nan 8.210 nan 0.000 0.404 220 F N 1.092 120.712 119.950 -0.551 0.000 2.202 220 F HA -0.223 4.320 4.527 0.027 0.000 0.301 220 F C 2.473 178.226 175.800 -0.079 0.000 1.082 220 F CA 1.478 59.320 58.000 -0.263 0.000 1.313 220 F CB -0.650 38.277 39.000 -0.122 0.000 1.024 220 F HN 0.107 nan 8.300 nan 0.000 0.495 221 E N -0.146 120.091 120.200 0.062 0.000 2.051 221 E HA -0.261 4.106 4.350 0.027 0.000 0.192 221 E C 2.218 178.856 176.600 0.064 0.000 0.991 221 E CA 1.462 57.896 56.400 0.057 0.000 0.799 221 E CB -0.235 29.475 29.700 0.017 0.000 0.748 221 E HN 0.458 nan 8.360 nan 0.000 0.449 222 E N -0.310 119.893 120.200 0.005 0.000 2.077 222 E HA -0.194 4.173 4.350 0.027 0.000 0.193 222 E C 1.695 178.412 176.600 0.194 0.000 0.989 222 E CA 1.005 57.436 56.400 0.052 0.000 0.800 222 E CB 0.003 29.694 29.700 -0.014 0.000 0.746 222 E HN 0.312 nan 8.360 nan 0.000 0.452 223 W N 1.087 122.394 121.300 0.012 0.000 2.358 223 W HA -0.080 4.596 4.660 0.027 0.000 0.303 223 W C 2.058 178.601 176.519 0.040 0.000 1.208 223 W CA 0.730 58.084 57.345 0.015 0.000 1.274 223 W CB -1.256 28.222 29.460 0.030 0.000 1.138 223 W HN 0.171 nan 8.180 nan 0.000 0.515 224 N N 0.455 119.339 118.700 0.308 0.000 2.519 224 N HA -0.142 4.614 4.740 0.027 0.000 0.186 224 N C 1.376 176.968 175.510 0.136 0.000 1.062 224 N CA 0.949 54.119 53.050 0.201 0.000 0.910 224 N CB -0.177 38.413 38.487 0.171 0.000 0.958 224 N HN 0.043 nan 8.380 nan 0.000 0.445 225 E N -0.743 119.532 120.200 0.126 0.000 2.285 225 E HA 0.057 4.424 4.350 0.027 0.000 0.194 225 E C 1.113 177.753 176.600 0.066 0.000 0.997 225 E CA 0.226 56.678 56.400 0.086 0.000 0.845 225 E CB -0.206 29.540 29.700 0.076 0.000 0.782 225 E HN 0.336 nan 8.360 nan 0.000 0.491 226 G N 1.324 110.161 108.800 0.062 0.000 2.630 226 G HA2 0.047 4.023 3.960 0.027 0.000 0.223 226 G HA3 0.047 4.023 3.960 0.027 0.000 0.223 226 G C 0.796 175.672 174.900 -0.039 0.000 1.434 226 G CA 0.015 45.116 45.100 0.002 0.000 1.057 226 G HN 0.113 nan 8.290 nan 0.000 0.570 227 E N -0.588 119.522 120.200 -0.150 0.000 2.338 227 E HA -0.039 4.327 4.350 0.027 0.000 0.197 227 E C 2.048 178.503 176.600 -0.242 0.000 1.007 227 E CA 0.436 56.696 56.400 -0.234 0.000 0.849 227 E CB -0.127 29.273 29.700 -0.500 0.000 0.774 227 E HN 0.314 nan 8.360 nan 0.000 0.506 228 L N 1.513 122.613 121.223 -0.205 0.000 2.552 228 L HA 0.006 4.362 4.340 0.027 0.000 0.227 228 L C 0.693 177.608 176.870 0.075 0.000 1.146 228 L CA -0.181 54.632 54.840 -0.045 0.000 0.858 228 L CB -0.230 41.819 42.059 -0.016 0.000 0.969 228 L HN 0.071 nan 8.230 nan 0.000 0.451 229 D N 1.585 122.037 120.400 0.087 0.000 3.139 229 D HA -0.090 4.566 4.640 0.027 0.000 0.212 229 D C -0.188 176.209 176.300 0.162 0.000 1.084 229 D CA 0.797 54.874 54.000 0.128 0.000 0.777 229 D CB 0.365 41.236 40.800 0.117 0.000 1.156 229 D HN 0.263 nan 8.370 nan 0.000 0.537 230 S N 2.881 118.681 115.700 0.166 0.000 2.560 230 S HA 0.069 4.556 4.470 0.027 0.000 0.283 230 S C 0.264 174.973 174.600 0.182 0.000 1.141 230 S CA -0.934 57.380 58.200 0.190 0.000 0.902 230 S CB 0.347 63.647 63.200 0.167 0.000 1.104 230 S HN 0.379 nan 8.310 nan 0.000 0.454 231 Y N 3.196 123.550 120.300 0.089 0.000 2.207 231 Y HA -0.019 4.546 4.550 0.026 0.000 0.287 231 Y C 1.684 177.602 175.900 0.029 0.000 1.156 231 Y CA 1.895 60.030 58.100 0.059 0.000 1.182 231 Y CB -0.246 38.251 38.460 0.062 0.000 0.979 231 Y HN 0.788 nan 8.280 nan 0.000 0.521 232 L N -0.562 120.646 121.223 -0.024 0.000 2.042 232 L HA -0.269 4.088 4.340 0.027 0.000 0.210 232 L C 2.390 179.138 176.870 -0.204 0.000 1.076 232 L CA 1.637 56.390 54.840 -0.145 0.000 0.749 232 L CB -0.446 41.592 42.059 -0.035 0.000 0.893 232 L HN 0.281 nan 8.230 nan 0.000 0.432 233 I N -0.815 119.697 120.570 -0.096 0.000 2.226 233 I HA -0.297 3.889 4.170 0.027 0.000 0.245 233 I C 2.568 178.599 176.117 -0.142 0.000 1.100 233 I CA 1.105 62.343 61.300 -0.103 0.000 1.374 233 I CB -0.306 37.768 38.000 0.123 0.000 1.057 233 I HN 0.321 nan 8.210 nan 0.000 0.413 234 E N 1.206 121.336 120.200 -0.116 0.000 2.070 234 E HA -0.253 4.113 4.350 0.027 0.000 0.197 234 E C 2.351 178.801 176.600 -0.250 0.000 1.004 234 E CA 1.561 57.880 56.400 -0.135 0.000 0.805 234 E CB -0.085 29.564 29.700 -0.084 0.000 0.744 234 E HN 0.480 nan 8.360 nan 0.000 0.451 235 I N 0.670 120.984 120.570 -0.426 0.000 2.264 235 I HA -0.295 3.892 4.170 0.027 0.000 0.248 235 I C 2.389 178.327 176.117 -0.298 0.000 1.111 235 I CA 1.392 62.453 61.300 -0.399 0.000 1.382 235 I CB -0.354 37.363 38.000 -0.471 0.000 1.060 235 I HN 0.169 nan 8.210 nan 0.000 0.418 236 T N 1.026 115.372 114.554 -0.347 0.000 2.701 236 T HA -0.175 4.192 4.350 0.027 0.000 0.263 236 T C 1.748 176.258 174.700 -0.317 0.000 1.040 236 T CA 1.803 63.647 62.100 -0.428 0.000 1.147 236 T CB -0.212 68.202 68.868 -0.757 0.000 0.865 236 T HN 0.372 nan 8.240 nan 0.000 0.426 237 K N 1.763 122.027 120.400 -0.227 0.000 2.147 237 K HA -0.053 4.284 4.320 0.027 0.000 0.205 237 K C 2.011 178.561 176.600 -0.083 0.000 1.049 237 K CA 1.176 57.407 56.287 -0.093 0.000 0.936 237 K CB -0.270 32.221 32.500 -0.015 0.000 0.722 237 K HN 0.119 nan 8.250 nan 0.000 0.446 238 E N 0.998 121.135 120.200 -0.104 0.000 2.017 238 E HA -0.156 4.210 4.350 0.027 0.000 0.193 238 E C 2.307 178.863 176.600 -0.072 0.000 0.997 238 E CA 1.838 58.192 56.400 -0.077 0.000 0.804 238 E CB -0.692 28.953 29.700 -0.091 0.000 0.757 238 E HN 0.344 nan 8.360 nan 0.000 0.448 239 V N -0.059 119.788 119.914 -0.113 0.000 2.324 239 V HA -0.258 3.878 4.120 0.027 0.000 0.250 239 V C 2.529 178.580 176.094 -0.071 0.000 1.060 239 V CA 1.719 63.960 62.300 -0.098 0.000 1.042 239 V CB -1.132 30.604 31.823 -0.146 0.000 0.650 239 V HN 0.143 nan 8.190 nan 0.000 0.450 240 L N -0.395 120.762 121.223 -0.109 0.000 2.261 240 L HA -0.152 4.204 4.340 0.027 0.000 0.216 240 L C 2.775 179.617 176.870 -0.047 0.000 1.114 240 L CA 1.851 56.618 54.840 -0.122 0.000 0.777 240 L CB -0.639 41.346 42.059 -0.124 0.000 0.910 240 L HN 0.378 nan 8.230 nan 0.000 0.440 241 K N -0.583 119.837 120.400 0.033 0.000 2.305 241 K HA 0.027 4.363 4.320 0.027 0.000 0.199 241 K C 0.392 177.116 176.600 0.208 0.000 1.047 241 K CA 0.209 56.568 56.287 0.120 0.000 0.976 241 K CB 0.212 32.748 32.500 0.060 0.000 0.765 241 K HN 0.115 nan 8.250 nan 0.000 0.474 242 R N 2.626 123.227 120.500 0.168 0.000 2.308 242 R HA 0.093 4.449 4.340 0.027 0.000 0.305 242 R C -0.261 176.117 176.300 0.129 0.000 1.053 242 R CA -0.224 55.944 56.100 0.113 0.000 0.957 242 R CB 0.561 30.892 30.300 0.052 0.000 1.022 242 R HN 0.192 nan 8.270 nan 0.000 0.461 243 K N 0.453 120.856 120.400 0.006 0.000 2.326 243 K HA 0.098 4.435 4.320 0.027 0.000 0.275 243 K C 0.017 176.595 176.600 -0.038 0.000 1.018 243 K CA -0.698 55.534 56.287 -0.091 0.000 0.962 243 K CB 0.551 32.983 32.500 -0.114 0.000 0.953 243 K HN 0.284 nan 8.250 nan 0.000 0.475 244 D N 2.078 122.449 120.400 -0.048 0.000 2.487 244 D HA -0.084 4.572 4.640 0.027 0.000 0.243 244 D C 0.117 176.401 176.300 -0.027 0.000 1.154 244 D CA -0.193 53.795 54.000 -0.019 0.000 0.876 244 D CB 0.661 41.451 40.800 -0.016 0.000 1.161 244 D HN 0.714 nan 8.370 nan 0.000 0.478 245 D N 2.314 122.705 120.400 -0.015 0.000 2.340 245 D HA -0.054 4.602 4.640 0.027 0.000 0.220 245 D C 0.471 176.762 176.300 -0.015 0.000 1.039 245 D CA 0.485 54.476 54.000 -0.016 0.000 0.866 245 D CB 0.087 40.881 40.800 -0.011 0.000 0.913 245 D HN 0.591 nan 8.370 nan 0.000 0.523 246 E N -0.690 119.502 120.200 -0.014 0.000 2.639 246 E HA 0.310 4.676 4.350 0.027 0.000 0.225 246 E C 0.776 177.368 176.600 -0.014 0.000 0.921 246 E CA 0.104 56.497 56.400 -0.012 0.000 1.184 246 E CB 1.691 31.386 29.700 -0.008 0.000 1.160 246 E HN 0.292 nan 8.360 nan 0.000 0.547 247 G N 0.825 109.614 108.800 -0.018 0.000 2.793 247 G HA2 0.324 4.300 3.960 0.027 0.000 0.248 247 G HA3 0.324 4.300 3.960 0.027 0.000 0.248 247 G C -1.262 173.618 174.900 -0.033 0.000 1.198 247 G CA -0.561 44.527 45.100 -0.020 0.000 0.865 247 G HN -0.109 nan 8.290 nan 0.000 0.534 248 E N -0.500 119.681 120.200 -0.033 0.000 2.283 248 E HA 0.566 4.933 4.350 0.027 0.000 0.267 248 E C 0.823 177.381 176.600 -0.069 0.000 1.045 248 E CA 1.012 57.381 56.400 -0.052 0.000 0.884 248 E CB 1.148 30.826 29.700 -0.037 0.000 1.106 248 E HN 1.418 nan 8.360 nan 0.000 0.408 249 G N 0.399 109.116 108.800 -0.138 0.000 2.527 249 G HA2 -0.293 3.683 3.960 0.027 0.000 0.268 249 G HA3 -0.293 3.683 3.960 0.027 0.000 0.268 249 G C -0.899 173.814 174.900 -0.311 0.000 1.175 249 G CA -0.021 44.942 45.100 -0.228 0.000 0.962 249 G HN 0.411 nan 8.290 nan 0.000 0.560 250 Y N -0.540 119.763 120.300 0.004 0.000 2.387 250 Y HA 0.581 5.147 4.550 0.027 0.000 0.336 250 Y C 1.461 177.359 175.900 -0.003 0.000 1.067 250 Y CA -0.153 57.947 58.100 0.001 0.000 1.114 250 Y CB 1.616 40.081 38.460 0.009 0.000 1.208 250 Y HN 0.545 nan 8.280 nan 0.000 0.458 251 I N 2.004 122.663 120.570 0.149 0.000 2.315 251 I HA -0.165 4.021 4.170 0.027 0.000 0.248 251 I C 1.987 178.139 176.117 0.059 0.000 1.117 251 I CA 1.288 62.631 61.300 0.071 0.000 1.404 251 I CB -0.339 37.682 38.000 0.035 0.000 1.071 251 I HN 0.604 nan 8.210 nan 0.000 0.419 252 V N 0.761 120.712 119.914 0.061 0.000 2.546 252 V HA -0.278 3.858 4.120 0.027 0.000 0.254 252 V C 1.661 177.778 176.094 0.039 0.000 1.076 252 V CA 2.468 64.770 62.300 0.004 0.000 1.087 252 V CB -0.740 31.043 31.823 -0.066 0.000 0.674 252 V HN 0.465 nan 8.190 nan 0.000 0.470 253 D N -0.821 119.634 120.400 0.092 0.000 2.348 253 D HA 0.027 4.684 4.640 0.027 0.000 0.211 253 D C 1.776 178.116 176.300 0.067 0.000 0.998 253 D CA 0.387 54.444 54.000 0.095 0.000 0.873 253 D CB 0.110 40.990 40.800 0.134 0.000 0.925 253 D HN 0.417 nan 8.370 nan 0.000 0.524 254 K N 0.222 120.654 120.400 0.053 0.000 2.358 254 K HA 0.230 4.566 4.320 0.027 0.000 0.200 254 K C 0.794 177.406 176.600 0.020 0.000 1.030 254 K CA -0.229 56.078 56.287 0.034 0.000 1.097 254 K CB 1.289 33.806 32.500 0.028 0.000 0.862 254 K HN 0.170 nan 8.250 nan 0.000 0.534 255 I N 2.614 123.193 120.570 0.015 0.000 2.471 255 I HA -0.026 4.161 4.170 0.027 0.000 0.286 255 I C 0.254 176.374 176.117 0.005 0.000 1.079 255 I CA -0.795 60.506 61.300 0.001 0.000 1.398 255 I CB 0.397 38.387 38.000 -0.016 0.000 1.403 255 I HN -0.120 nan 8.210 nan 0.000 0.530 256 L N 7.971 129.195 121.223 0.002 0.000 2.462 256 L HA 0.027 4.384 4.340 0.027 0.000 0.272 256 L C 0.732 177.604 176.870 0.004 0.000 1.166 256 L CA -0.025 54.819 54.840 0.006 0.000 0.880 256 L CB 0.206 42.267 42.059 0.003 0.000 1.142 256 L HN 0.575 nan 8.230 nan 0.000 0.473 257 D N 4.510 124.919 120.400 0.015 0.000 2.982 257 D HA -0.012 4.644 4.640 0.027 0.000 0.238 257 D C -0.504 175.808 176.300 0.020 0.000 1.168 257 D CA 0.082 54.092 54.000 0.017 0.000 0.947 257 D CB -0.460 40.361 40.800 0.034 0.000 1.147 257 D HN 0.449 nan 8.370 nan 0.000 0.450 258 K N 0.532 120.938 120.400 0.011 0.000 2.425 258 K HA 0.518 4.854 4.320 0.027 0.000 0.259 258 K C -0.551 176.051 176.600 0.002 0.000 0.978 258 K CA -0.843 55.454 56.287 0.017 0.000 0.883 258 K CB 2.100 34.606 32.500 0.010 0.000 1.110 258 K HN 0.177 nan 8.250 nan 0.000 0.436 259 A N 2.686 125.511 122.820 0.008 0.000 2.444 259 A HA 0.330 4.666 4.320 0.027 0.000 0.273 259 A C 0.671 178.253 177.584 -0.002 0.000 1.136 259 A CA -0.155 51.870 52.037 -0.021 0.000 0.799 259 A CB -0.015 18.959 19.000 -0.044 0.000 1.081 259 A HN 0.812 nan 8.150 nan 0.000 0.509 260 G N 1.785 110.569 108.800 -0.026 0.000 2.554 260 G HA2 0.315 4.291 3.960 0.027 0.000 0.238 260 G HA3 0.315 4.291 3.960 0.027 0.000 0.238 260 G C 0.034 174.931 174.900 -0.005 0.000 1.259 260 G CA -0.351 44.740 45.100 -0.016 0.000 0.843 260 G HN 0.910 nan 8.290 nan 0.000 0.582 261 N N 0.203 118.914 118.700 0.019 0.000 2.225 261 N HA 0.258 5.015 4.740 0.027 0.000 0.298 261 N C 0.096 175.610 175.510 0.006 0.000 1.076 261 N CA -0.757 52.318 53.050 0.041 0.000 0.792 261 N CB 1.543 40.099 38.487 0.115 0.000 1.498 261 N HN 0.398 nan 8.380 nan 0.000 0.474 262 K N 1.286 121.678 120.400 -0.014 0.000 2.374 262 K HA 0.215 4.551 4.320 0.027 0.000 0.202 262 K C 0.619 177.168 176.600 -0.085 0.000 1.040 262 K CA 0.152 56.412 56.287 -0.044 0.000 1.085 262 K CB 0.853 33.322 32.500 -0.053 0.000 0.873 262 K HN 0.800 nan 8.250 nan 0.000 0.539 263 G N 2.568 111.316 108.800 -0.087 0.000 2.225 263 G HA2 -0.284 3.692 3.960 0.027 0.000 0.264 263 G HA3 -0.284 3.692 3.960 0.027 0.000 0.264 263 G C 0.613 175.283 174.900 -0.384 0.000 1.060 263 G CA 0.963 45.982 45.100 -0.135 0.000 0.833 263 G HN 0.423 nan 8.290 nan 0.000 0.498 264 T N -4.548 109.647 114.554 -0.597 0.000 2.975 264 T HA 0.384 4.751 4.350 0.027 0.000 0.257 264 T C 2.248 176.253 174.700 -1.157 0.000 1.003 264 T CA 1.150 62.406 62.100 -1.406 0.000 0.932 264 T CB 0.460 68.470 68.868 -1.429 0.000 1.087 264 T HN 1.092 nan 8.240 nan 0.000 0.512 265 G N 2.753 111.192 108.800 -0.603 0.000 2.471 265 G HA2 -0.127 3.849 3.960 0.027 0.000 0.219 265 G HA3 -0.127 3.849 3.960 0.027 0.000 0.219 265 G C 1.532 176.087 174.900 -0.576 0.000 1.125 265 G CA 0.856 45.533 45.100 -0.705 0.000 0.775 265 G HN 0.753 nan 8.290 nan 0.000 0.548 266 K N -0.797 119.385 120.400 -0.363 0.000 2.283 266 K HA -0.073 4.263 4.320 0.027 0.000 0.202 266 K C 1.945 178.533 176.600 -0.020 0.000 1.048 266 K CA 0.705 56.904 56.287 -0.148 0.000 0.948 266 K CB -0.222 32.289 32.500 0.020 0.000 0.742 266 K HN 0.279 nan 8.250 nan 0.000 0.458 267 W N 2.722 123.919 121.300 -0.172 0.000 2.333 267 W HA -0.102 4.582 4.660 0.041 0.000 0.316 267 W C 2.288 178.775 176.519 -0.054 0.000 1.215 267 W CA 1.445 58.723 57.345 -0.111 0.000 1.278 267 W CB -1.478 27.905 29.460 -0.129 0.000 1.154 267 W HN 0.139 nan 8.180 nan 0.000 0.486 268 T N 0.185 114.793 114.554 0.090 0.000 2.699 268 T HA -0.215 4.152 4.350 0.027 0.000 0.268 268 T C 2.030 176.735 174.700 0.009 0.000 1.036 268 T CA 2.255 64.343 62.100 -0.020 0.000 1.147 268 T CB -0.689 68.095 68.868 -0.139 0.000 0.862 268 T HN 0.013 nan 8.240 nan 0.000 0.446 269 S N 0.952 116.632 115.700 -0.033 0.000 2.368 269 S HA -0.117 4.369 4.470 0.027 0.000 0.225 269 S C 2.141 176.776 174.600 0.059 0.000 1.030 269 S CA 1.110 59.291 58.200 -0.031 0.000 0.999 269 S CB -0.273 62.851 63.200 -0.127 0.000 0.844 269 S HN 0.607 nan 8.310 nan 0.000 0.459 270 E N 0.530 120.802 120.200 0.119 0.000 2.150 270 E HA -0.084 4.283 4.350 0.027 0.000 0.193 270 E C 2.224 178.947 176.600 0.205 0.000 0.985 270 E CA 0.925 57.425 56.400 0.167 0.000 0.814 270 E CB -0.174 29.650 29.700 0.205 0.000 0.752 270 E HN 0.356 nan 8.360 nan 0.000 0.466 271 S N 0.543 116.394 115.700 0.252 0.000 2.356 271 S HA -0.174 4.312 4.470 0.027 0.000 0.223 271 S C 2.161 176.900 174.600 0.232 0.000 1.032 271 S CA 1.151 59.545 58.200 0.323 0.000 1.005 271 S CB -0.189 63.243 63.200 0.385 0.000 0.867 271 S HN 0.341 nan 8.310 nan 0.000 0.449 272 A N 1.489 124.406 122.820 0.162 0.000 1.903 272 A HA -0.101 4.235 4.320 0.027 0.000 0.219 272 A C 2.189 179.839 177.584 0.111 0.000 1.191 272 A CA 1.840 53.947 52.037 0.116 0.000 0.638 272 A CB -0.967 18.073 19.000 0.066 0.000 0.823 272 A HN 0.597 nan 8.150 nan 0.000 0.451 273 L N -0.900 120.391 121.223 0.115 0.000 2.201 273 L HA -0.138 4.218 4.340 0.027 0.000 0.212 273 L C 1.798 178.734 176.870 0.109 0.000 1.105 273 L CA 1.147 56.052 54.840 0.109 0.000 0.775 273 L CB -0.431 41.695 42.059 0.113 0.000 0.913 273 L HN 0.310 nan 8.230 nan 0.000 0.440 274 D N -0.255 120.225 120.400 0.134 0.000 2.183 274 D HA -0.026 4.631 4.640 0.027 0.000 0.205 274 D C 2.345 178.702 176.300 0.095 0.000 0.962 274 D CA 0.925 55.001 54.000 0.127 0.000 0.849 274 D CB 0.199 41.107 40.800 0.179 0.000 0.978 274 D HN 0.261 nan 8.370 nan 0.000 0.488 275 L N -0.406 120.878 121.223 0.102 0.000 2.270 275 L HA 0.123 4.480 4.340 0.027 0.000 0.210 275 L C 1.417 178.309 176.870 0.036 0.000 1.104 275 L CA 0.750 55.620 54.840 0.050 0.000 0.804 275 L CB -0.064 42.035 42.059 0.067 0.000 0.937 275 L HN 0.146 nan 8.230 nan 0.000 0.450 276 G N 0.269 109.105 108.800 0.059 0.000 2.130 276 G HA2 -0.214 3.762 3.960 0.027 0.000 0.216 276 G HA3 -0.214 3.762 3.960 0.027 0.000 0.216 276 G C 0.004 174.943 174.900 0.066 0.000 0.999 276 G CA -0.088 45.046 45.100 0.056 0.000 0.686 276 G HN 0.080 nan 8.290 nan 0.000 0.515 277 V N 2.423 122.382 119.914 0.075 0.000 2.432 277 V HA 0.484 4.621 4.120 0.027 0.000 0.275 277 V C -1.275 174.875 176.094 0.092 0.000 1.043 277 V CA -1.387 60.964 62.300 0.084 0.000 0.925 277 V CB 1.506 33.378 31.823 0.082 0.000 0.985 277 V HN 0.269 nan 8.190 nan 0.000 0.466 278 P HA 0.228 nan 4.420 nan 0.000 0.281 278 P C -0.616 176.739 177.300 0.093 0.000 1.286 278 P CA -0.127 63.056 63.100 0.137 0.000 0.772 278 P CB 1.120 32.950 31.700 0.215 0.000 0.862 279 L N 7.302 128.551 121.223 0.044 0.000 2.783 279 L HA 0.327 4.683 4.340 0.027 0.000 0.265 279 L C -1.627 175.219 176.870 -0.040 0.000 1.398 279 L CA -1.691 53.129 54.840 -0.034 0.000 0.802 279 L CB 1.129 43.165 42.059 -0.039 0.000 1.126 279 L HN 0.135 nan 8.230 nan 0.000 0.529 280 P HA -0.209 nan 4.420 nan 0.000 0.216 280 P C 1.649 178.940 177.300 -0.015 0.000 1.153 280 P CA 1.260 64.378 63.100 0.030 0.000 0.848 280 P CB 0.639 32.401 31.700 0.103 0.000 0.787 281 L N -0.502 120.682 121.223 -0.064 0.000 1.961 281 L HA -0.147 4.209 4.340 0.027 0.000 0.210 281 L C 2.800 179.622 176.870 -0.079 0.000 1.072 281 L CA 1.655 56.461 54.840 -0.057 0.000 0.749 281 L CB -0.789 41.223 42.059 -0.079 0.000 0.889 281 L HN -0.223 nan 8.230 nan 0.000 0.432 282 I N -0.757 119.743 120.570 -0.116 0.000 2.194 282 I HA -0.349 3.838 4.170 0.027 0.000 0.246 282 I C 2.319 178.330 176.117 -0.176 0.000 1.093 282 I CA 1.861 63.079 61.300 -0.136 0.000 1.355 282 I CB -0.679 37.221 38.000 -0.167 0.000 1.046 282 I HN 0.372 nan 8.210 nan 0.000 0.413 283 T N -0.039 114.397 114.554 -0.195 0.000 2.821 283 T HA -0.132 4.234 4.350 0.027 0.000 0.267 283 T C 1.788 176.255 174.700 -0.389 0.000 1.046 283 T CA 1.024 62.919 62.100 -0.342 0.000 1.139 283 T CB -0.173 68.535 68.868 -0.267 0.000 0.871 283 T HN 0.327 nan 8.240 nan 0.000 0.454 284 E N 1.366 121.487 120.200 -0.132 0.000 2.150 284 E HA -0.056 4.311 4.350 0.027 0.000 0.193 284 E C 2.555 179.129 176.600 -0.043 0.000 0.985 284 E CA 0.855 57.255 56.400 0.001 0.000 0.814 284 E CB -0.237 29.496 29.700 0.056 0.000 0.752 284 E HN 0.459 nan 8.360 nan 0.000 0.466 285 S N 0.656 116.303 115.700 -0.090 0.000 2.382 285 S HA -0.100 4.386 4.470 0.027 0.000 0.228 285 S C 2.283 176.817 174.600 -0.111 0.000 1.027 285 S CA 0.842 58.997 58.200 -0.074 0.000 0.991 285 S CB -0.215 62.962 63.200 -0.038 0.000 0.823 285 S HN 0.039 nan 8.310 nan 0.000 0.469 286 V N 1.368 121.145 119.914 -0.228 0.000 2.270 286 V HA -0.117 4.019 4.120 0.027 0.000 0.245 286 V C 2.022 177.783 176.094 -0.554 0.000 1.043 286 V CA 1.565 63.614 62.300 -0.419 0.000 1.014 286 V CB -0.847 30.614 31.823 -0.603 0.000 0.645 286 V HN 0.369 nan 8.190 nan 0.000 0.447 287 F N 1.008 120.769 119.950 -0.314 0.000 2.250 287 F HA -0.164 4.377 4.527 0.023 0.000 0.301 287 F C 2.377 178.138 175.800 -0.064 0.000 1.077 287 F CA 0.936 58.848 58.000 -0.146 0.000 1.348 287 F CB -1.429 37.559 39.000 -0.020 0.000 1.040 287 F HN 0.130 nan 8.300 nan 0.000 0.509 288 A N -0.015 122.857 122.820 0.086 0.000 1.898 288 A HA -0.155 4.181 4.320 0.027 0.000 0.216 288 A C 2.406 180.008 177.584 0.032 0.000 1.181 288 A CA 1.220 53.287 52.037 0.050 0.000 0.620 288 A CB -0.593 18.409 19.000 0.004 0.000 0.819 288 A HN 0.264 nan 8.150 nan 0.000 0.442 289 R N -1.638 118.835 120.500 -0.045 0.000 2.091 289 R HA -0.153 4.203 4.340 0.027 0.000 0.238 289 R C 2.005 178.409 176.300 0.173 0.000 1.136 289 R CA 1.724 57.816 56.100 -0.014 0.000 0.959 289 R CB -0.458 29.777 30.300 -0.109 0.000 0.856 289 R HN 0.627 nan 8.270 nan 0.000 0.437 290 Y N 0.525 120.912 120.300 0.144 0.000 2.089 290 Y HA -0.181 4.382 4.550 0.022 0.000 0.282 290 Y C 2.236 178.279 175.900 0.238 0.000 1.139 290 Y CA 0.438 58.658 58.100 0.200 0.000 1.123 290 Y CB -0.878 37.737 38.460 0.259 0.000 0.980 290 Y HN 0.024 nan 8.280 nan 0.000 0.493 291 I N 0.028 120.799 120.570 0.335 0.000 2.335 291 I HA -0.317 3.869 4.170 0.027 0.000 0.251 291 I C 2.455 178.711 176.117 0.232 0.000 1.129 291 I CA 1.663 63.092 61.300 0.215 0.000 1.402 291 I CB -0.274 37.766 38.000 0.066 0.000 1.069 291 I HN 0.307 nan 8.210 nan 0.000 0.424 292 S N -0.546 115.262 115.700 0.180 0.000 2.419 292 S HA -0.211 4.276 4.470 0.027 0.000 0.233 292 S C 2.022 176.702 174.600 0.133 0.000 1.016 292 S CA 1.549 59.825 58.200 0.126 0.000 0.974 292 S CB -1.115 62.131 63.200 0.076 0.000 0.786 292 S HN 0.660 nan 8.310 nan 0.000 0.492 293 T N -2.508 112.151 114.554 0.174 0.000 3.055 293 T HA 0.060 4.426 4.350 0.027 0.000 0.265 293 T C 0.834 175.560 174.700 0.043 0.000 1.111 293 T CA 0.198 62.352 62.100 0.091 0.000 1.118 293 T CB -0.857 68.046 68.868 0.059 0.000 0.909 293 T HN 0.429 nan 8.240 nan 0.000 0.501 294 Y N 2.022 122.345 120.300 0.038 0.000 2.922 294 Y HA 0.346 4.910 4.550 0.024 0.000 0.379 294 Y C 1.852 177.765 175.900 0.020 0.000 1.057 294 Y CA -0.655 57.459 58.100 0.024 0.000 1.687 294 Y CB -0.456 38.019 38.460 0.026 0.000 1.707 294 Y HN 0.195 nan 8.280 nan 0.000 0.462 295 K N 0.650 121.104 120.400 0.089 0.000 1.991 295 K HA -0.197 4.139 4.320 0.027 0.000 0.212 295 K C 1.514 178.146 176.600 0.052 0.000 1.049 295 K CA 2.239 58.564 56.287 0.063 0.000 0.932 295 K CB -0.137 32.383 32.500 0.033 0.000 0.717 295 K HN 0.215 nan 8.250 nan 0.000 0.441 296 D N 0.552 120.967 120.400 0.025 0.000 2.170 296 D HA -0.197 4.459 4.640 0.027 0.000 0.193 296 D C 1.771 178.096 176.300 0.043 0.000 1.004 296 D CA 1.612 55.625 54.000 0.021 0.000 0.860 296 D CB -0.109 40.689 40.800 -0.003 0.000 0.931 296 D HN 0.464 nan 8.370 nan 0.000 0.448 297 E N -0.091 120.155 120.200 0.077 0.000 2.072 297 E HA -0.065 4.302 4.350 0.027 0.000 0.190 297 E C 2.278 178.925 176.600 0.077 0.000 0.982 297 E CA 0.387 56.844 56.400 0.096 0.000 0.803 297 E CB 0.038 29.842 29.700 0.173 0.000 0.755 297 E HN 0.237 nan 8.360 nan 0.000 0.453 298 R N 0.573 121.125 120.500 0.086 0.000 2.096 298 R HA -0.120 4.237 4.340 0.027 0.000 0.235 298 R C 2.454 178.780 176.300 0.044 0.000 1.127 298 R CA 1.017 57.154 56.100 0.062 0.000 0.968 298 R CB -0.377 29.965 30.300 0.069 0.000 0.861 298 R HN 0.053 nan 8.270 nan 0.000 0.440 299 V N 1.909 121.848 119.914 0.041 0.000 2.233 299 V HA -0.305 3.831 4.120 0.027 0.000 0.247 299 V C 2.202 178.312 176.094 0.026 0.000 1.050 299 V CA 1.887 64.205 62.300 0.030 0.000 1.010 299 V CB -0.441 31.398 31.823 0.025 0.000 0.637 299 V HN 0.361 nan 8.190 nan 0.000 0.444 300 K N 0.534 120.951 120.400 0.028 0.000 2.103 300 K HA -0.153 4.184 4.320 0.027 0.000 0.207 300 K C 2.268 178.882 176.600 0.023 0.000 1.048 300 K CA 1.576 57.877 56.287 0.024 0.000 0.930 300 K CB -0.495 32.020 32.500 0.025 0.000 0.716 300 K HN 0.487 nan 8.250 nan 0.000 0.444 301 A N 2.083 124.920 122.820 0.027 0.000 1.930 301 A HA -0.169 4.168 4.320 0.027 0.000 0.217 301 A C 2.341 179.936 177.584 0.019 0.000 1.175 301 A CA 2.004 54.055 52.037 0.022 0.000 0.627 301 A CB -0.649 18.366 19.000 0.024 0.000 0.815 301 A HN 0.422 nan 8.150 nan 0.000 0.443 302 S N 0.016 115.728 115.700 0.021 0.000 2.419 302 S HA -0.166 4.320 4.470 0.027 0.000 0.233 302 S C 1.680 176.289 174.600 0.015 0.000 1.016 302 S CA 1.555 59.766 58.200 0.018 0.000 0.974 302 S CB -0.333 62.879 63.200 0.019 0.000 0.786 302 S HN 0.628 nan 8.310 nan 0.000 0.492 303 K N 0.692 121.101 120.400 0.015 0.000 2.305 303 K HA 0.122 4.459 4.320 0.027 0.000 0.199 303 K C 1.848 178.455 176.600 0.011 0.000 1.047 303 K CA 1.091 57.386 56.287 0.012 0.000 0.976 303 K CB 0.090 32.597 32.500 0.012 0.000 0.765 303 K HN 0.543 nan 8.250 nan 0.000 0.474 304 V N -2.401 117.520 119.914 0.011 0.000 3.612 304 V HA 0.263 4.400 4.120 0.027 0.000 0.268 304 V C 0.389 176.488 176.094 0.009 0.000 1.365 304 V CA -0.345 61.961 62.300 0.010 0.000 1.044 304 V CB -0.079 31.750 31.823 0.009 0.000 0.820 304 V HN -0.039 nan 8.190 nan 0.000 0.444 305 L N 2.106 123.334 121.223 0.010 0.000 2.307 305 L HA 0.570 4.927 4.340 0.027 0.000 0.282 305 L C 0.275 177.150 176.870 0.009 0.000 1.051 305 L CA -0.048 54.797 54.840 0.009 0.000 0.804 305 L CB 1.650 43.714 42.059 0.009 0.000 1.197 305 L HN 0.153 nan 8.230 nan 0.000 0.431 306 S N 0.983 116.688 115.700 0.009 0.000 2.652 306 S HA 0.845 5.331 4.470 0.027 0.000 0.270 306 S C 0.229 174.835 174.600 0.010 0.000 1.243 306 S CA -0.431 57.774 58.200 0.009 0.000 0.999 306 S CB 1.868 65.072 63.200 0.008 0.000 0.973 306 S HN 0.862 nan 8.310 nan 0.000 0.544 307 G N 0.515 109.322 108.800 0.011 0.000 2.523 307 G HA2 0.561 4.537 3.960 0.027 0.000 0.291 307 G HA3 0.561 4.537 3.960 0.027 0.000 0.291 307 G C -3.365 171.543 174.900 0.014 0.000 1.450 307 G CA -0.984 44.124 45.100 0.013 0.000 0.790 307 G HN 0.524 nan 8.290 nan 0.000 0.496 308 P HA 0.437 nan 4.420 nan 0.000 0.264 308 P C 0.270 177.581 177.300 0.018 0.000 1.183 308 P CA 0.235 63.345 63.100 0.017 0.000 0.763 308 P CB 1.309 33.022 31.700 0.022 0.000 0.807 309 A N 3.419 126.249 122.820 0.017 0.000 2.574 309 A HA 0.208 4.544 4.320 0.027 0.000 0.283 309 A C 0.562 178.159 177.584 0.021 0.000 1.270 309 A CA -0.397 51.650 52.037 0.017 0.000 0.945 309 A CB -0.510 18.498 19.000 0.013 0.000 1.127 309 A HN 0.510 nan 8.150 nan 0.000 0.522 310 L N 0.710 121.949 121.223 0.026 0.000 2.593 310 L HA -0.041 4.315 4.340 0.027 0.000 0.287 310 L C -0.376 176.522 176.870 0.047 0.000 1.243 310 L CA 0.356 55.216 54.840 0.033 0.000 0.890 310 L CB 0.146 42.230 42.059 0.042 0.000 1.134 310 L HN 0.231 nan 8.230 nan 0.000 0.502 311 D N 2.809 123.233 120.400 0.040 0.000 2.329 311 D HA 0.203 4.859 4.640 0.027 0.000 0.232 311 D C -0.264 176.080 176.300 0.074 0.000 1.088 311 D CA -0.373 53.660 54.000 0.056 0.000 0.835 311 D CB 0.924 41.739 40.800 0.025 0.000 1.078 311 D HN 0.156 nan 8.370 nan 0.000 0.495 312 F N 2.247 122.188 119.950 -0.015 0.000 2.602 312 F HA 0.063 4.607 4.527 0.027 0.000 0.367 312 F C 1.244 177.033 175.800 -0.017 0.000 1.126 312 F CA 0.551 58.541 58.000 -0.017 0.000 1.321 312 F CB 0.698 39.686 39.000 -0.020 0.000 1.094 312 F HN 0.266 nan 8.300 nan 0.000 0.594 313 S N 2.047 117.157 115.700 -0.984 0.000 2.998 313 S HA 0.347 4.834 4.470 0.027 0.000 0.256 313 S C 0.414 174.577 174.600 -0.729 0.000 0.970 313 S CA -0.152 57.667 58.200 -0.635 0.000 1.238 313 S CB -0.508 62.505 63.200 -0.312 0.000 1.170 313 S HN 0.887 nan 8.310 nan 0.000 0.663 314 G N 1.078 109.059 108.800 -1.365 0.000 2.509 314 G HA2 0.351 4.327 3.960 0.027 0.000 0.269 314 G HA3 0.351 4.327 3.960 0.027 0.000 0.269 314 G C -0.916 173.939 174.900 -0.075 0.000 1.416 314 G CA -0.408 44.366 45.100 -0.542 0.000 1.052 314 G HN 0.300 nan 8.290 nan 0.000 0.542 315 D N -0.217 120.241 120.400 0.097 0.000 2.352 315 D HA 0.110 4.766 4.640 0.027 0.000 0.245 315 D C 1.201 177.638 176.300 0.228 0.000 1.224 315 D CA -0.106 53.972 54.000 0.131 0.000 0.879 315 D CB 0.796 41.633 40.800 0.062 0.000 1.057 315 D HN 0.300 nan 8.370 nan 0.000 0.491 316 K N 2.920 123.458 120.400 0.230 0.000 2.020 316 K HA -0.198 4.138 4.320 0.027 0.000 0.212 316 K C 1.967 178.584 176.600 0.029 0.000 1.050 316 K CA 1.131 57.489 56.287 0.117 0.000 0.929 316 K CB 0.119 32.659 32.500 0.068 0.000 0.714 316 K HN 0.321 nan 8.250 nan 0.000 0.443 317 K N 1.204 121.621 120.400 0.029 0.000 2.103 317 K HA -0.202 4.134 4.320 0.027 0.000 0.207 317 K C 1.799 178.406 176.600 0.012 0.000 1.048 317 K CA 1.566 57.858 56.287 0.008 0.000 0.930 317 K CB 0.058 32.562 32.500 0.007 0.000 0.716 317 K HN 0.214 nan 8.250 nan 0.000 0.444 318 E N -0.213 120.000 120.200 0.022 0.000 2.208 318 E HA -0.103 4.263 4.350 0.027 0.000 0.193 318 E C 1.869 178.466 176.600 -0.004 0.000 0.988 318 E CA 0.520 56.925 56.400 0.007 0.000 0.828 318 E CB 0.286 29.994 29.700 0.014 0.000 0.763 318 E HN 0.054 nan 8.360 nan 0.000 0.478 319 V N 1.016 120.937 119.914 0.011 0.000 2.379 319 V HA -0.222 3.914 4.120 0.027 0.000 0.245 319 V C 2.104 178.175 176.094 -0.038 0.000 1.044 319 V CA 1.282 63.565 62.300 -0.029 0.000 1.036 319 V CB -0.234 31.542 31.823 -0.078 0.000 0.664 319 V HN 0.269 nan 8.190 nan 0.000 0.453 320 I N 0.295 120.859 120.570 -0.010 0.000 2.194 320 I HA -0.273 3.913 4.170 0.027 0.000 0.246 320 I C 2.603 178.816 176.117 0.160 0.000 1.093 320 I CA 1.887 63.237 61.300 0.083 0.000 1.355 320 I CB -0.360 37.660 38.000 0.032 0.000 1.046 320 I HN 0.348 nan 8.210 nan 0.000 0.413 321 E N 1.495 121.726 120.200 0.052 0.000 2.110 321 E HA -0.207 4.159 4.350 0.027 0.000 0.193 321 E C 2.005 178.506 176.600 -0.164 0.000 0.988 321 E CA 1.588 57.968 56.400 -0.032 0.000 0.804 321 E CB -0.056 29.612 29.700 -0.053 0.000 0.745 321 E HN 0.316 nan 8.360 nan 0.000 0.458 322 K N -0.184 120.129 120.400 -0.145 0.000 2.057 322 K HA -0.014 4.322 4.320 0.027 0.000 0.206 322 K C 2.238 178.683 176.600 -0.259 0.000 1.050 322 K CA 1.449 57.608 56.287 -0.213 0.000 0.935 322 K CB -0.201 32.203 32.500 -0.159 0.000 0.715 322 K HN 0.190 nan 8.250 nan 0.000 0.439 323 I N 0.788 121.251 120.570 -0.179 0.000 2.286 323 I HA -0.290 3.896 4.170 0.027 0.000 0.248 323 I C 2.653 178.577 176.117 -0.322 0.000 1.115 323 I CA 1.025 62.216 61.300 -0.181 0.000 1.392 323 I CB -0.233 37.791 38.000 0.040 0.000 1.065 323 I HN 0.184 nan 8.210 nan 0.000 0.418 324 R N 1.558 121.766 120.500 -0.487 0.000 2.073 324 R HA -0.192 4.165 4.340 0.027 0.000 0.234 324 R C 2.263 178.225 176.300 -0.563 0.000 1.134 324 R CA 1.623 57.107 56.100 -1.026 0.000 0.952 324 R CB -0.051 29.575 30.300 -1.123 0.000 0.850 324 R HN 0.308 nan 8.270 nan 0.000 0.433 325 K N -0.100 120.023 120.400 -0.462 0.000 2.026 325 K HA -0.097 4.239 4.320 0.027 0.000 0.208 325 K C 2.156 178.708 176.600 -0.081 0.000 1.048 325 K CA 1.379 57.433 56.287 -0.388 0.000 0.929 325 K CB -0.205 31.793 32.500 -0.837 0.000 0.713 325 K HN 0.207 nan 8.250 nan 0.000 0.439 326 A N 1.695 124.357 122.820 -0.263 0.000 1.917 326 A HA -0.201 4.135 4.320 0.027 0.000 0.219 326 A C 2.130 179.672 177.584 -0.069 0.000 1.182 326 A CA 1.426 53.266 52.037 -0.328 0.000 0.633 326 A CB -0.638 17.909 19.000 -0.755 0.000 0.819 326 A HN 0.256 nan 8.150 nan 0.000 0.448 327 L N -1.797 119.417 121.223 -0.016 0.000 1.989 327 L HA -0.167 4.189 4.340 0.027 0.000 0.211 327 L C 2.307 179.319 176.870 0.237 0.000 1.071 327 L CA 2.477 57.473 54.840 0.260 0.000 0.749 327 L CB -1.063 41.071 42.059 0.125 0.000 0.890 327 L HN 0.491 nan 8.230 nan 0.000 0.431 328 Y N -0.990 119.322 120.300 0.021 0.000 2.274 328 Y HA -0.276 4.290 4.550 0.028 0.000 0.290 328 Y C 2.305 178.284 175.900 0.132 0.000 1.145 328 Y CA 1.696 59.809 58.100 0.022 0.000 1.203 328 Y CB -0.466 38.019 38.460 0.041 0.000 0.984 328 Y HN 0.363 nan 8.280 nan 0.000 0.533 329 F N -0.304 119.717 119.950 0.117 0.000 2.128 329 F HA -0.122 4.421 4.527 0.027 0.000 0.295 329 F C 2.387 178.215 175.800 0.048 0.000 1.100 329 F CA 1.850 59.881 58.000 0.051 0.000 1.260 329 F CB -0.716 38.322 39.000 0.062 0.000 1.009 329 F HN -0.113 nan 8.300 nan 0.000 0.476 330 S N 0.575 116.524 115.700 0.415 0.000 2.356 330 S HA -0.206 4.280 4.470 0.027 0.000 0.223 330 S C 2.052 176.738 174.600 0.143 0.000 1.032 330 S CA 1.264 59.672 58.200 0.347 0.000 1.005 330 S CB -0.464 63.064 63.200 0.546 0.000 0.867 330 S HN 0.328 nan 8.310 nan 0.000 0.449 331 K N 0.789 121.258 120.400 0.115 0.000 2.074 331 K HA -0.125 4.211 4.320 0.027 0.000 0.209 331 K C 1.971 178.645 176.600 0.124 0.000 1.048 331 K CA 1.333 57.675 56.287 0.091 0.000 0.926 331 K CB -0.335 32.105 32.500 -0.101 0.000 0.713 331 K HN 0.349 nan 8.250 nan 0.000 0.444 332 I N 0.610 121.135 120.570 -0.074 0.000 2.202 332 I HA -0.309 3.878 4.170 0.027 0.000 0.242 332 I C 2.346 178.419 176.117 -0.074 0.000 1.091 332 I CA 0.790 62.055 61.300 -0.058 0.000 1.368 332 I CB -0.223 37.681 38.000 -0.160 0.000 1.058 332 I HN 0.187 nan 8.210 nan 0.000 0.410 333 M N -0.058 119.446 119.600 -0.160 0.000 2.108 333 M HA -0.260 4.236 4.480 0.027 0.000 0.257 333 M C 2.535 178.728 176.300 -0.179 0.000 1.071 333 M CA 1.724 56.941 55.300 -0.137 0.000 1.093 333 M CB -1.668 30.903 32.600 -0.048 0.000 1.345 333 M HN 0.174 nan 8.290 nan 0.000 0.403 334 S N -1.063 114.615 115.700 -0.037 0.000 2.387 334 S HA -0.098 4.388 4.470 0.027 0.000 0.226 334 S C 1.847 176.440 174.600 -0.013 0.000 1.026 334 S CA 0.789 58.961 58.200 -0.047 0.000 0.972 334 S CB -0.159 63.058 63.200 0.028 0.000 0.814 334 S HN 0.419 nan 8.310 nan 0.000 0.477 335 Y N 1.398 121.725 120.300 0.045 0.000 2.337 335 Y HA 0.213 4.781 4.550 0.030 0.000 0.293 335 Y C 2.533 178.500 175.900 0.112 0.000 1.123 335 Y CA 0.504 58.710 58.100 0.176 0.000 1.201 335 Y CB -0.689 37.920 38.460 0.249 0.000 1.011 335 Y HN 0.329 nan 8.280 nan 0.000 0.545 336 A N -0.123 122.722 122.820 0.040 0.000 1.933 336 A HA -0.240 4.096 4.320 0.027 0.000 0.218 336 A C 2.060 179.620 177.584 -0.039 0.000 1.175 336 A CA 1.801 53.794 52.037 -0.073 0.000 0.628 336 A CB -0.543 18.370 19.000 -0.145 0.000 0.814 336 A HN 0.514 nan 8.150 nan 0.000 0.444 337 Q N -0.860 118.844 119.800 -0.159 0.000 2.049 337 Q HA -0.032 4.324 4.340 0.027 0.000 0.198 337 Q C 2.268 178.237 176.000 -0.052 0.000 0.971 337 Q CA 1.047 56.744 55.803 -0.178 0.000 0.833 337 Q CB -0.447 28.064 28.738 -0.378 0.000 0.896 337 Q HN 0.655 nan 8.270 nan 0.000 0.434 338 G N 0.181 108.952 108.800 -0.048 0.000 2.440 338 G HA2 -0.246 3.731 3.960 0.027 0.000 0.218 338 G HA3 -0.246 3.731 3.960 0.027 0.000 0.218 338 G C 1.021 175.886 174.900 -0.059 0.000 1.154 338 G CA 0.672 45.727 45.100 -0.075 0.000 0.767 338 G HN 0.210 nan 8.290 nan 0.000 0.552 339 F N 1.443 121.406 119.950 0.022 0.000 2.234 339 F HA 0.215 4.761 4.527 0.031 0.000 0.296 339 F C 2.969 178.758 175.800 -0.019 0.000 1.089 339 F CA 0.675 58.699 58.000 0.039 0.000 1.343 339 F CB -0.208 38.855 39.000 0.105 0.000 1.040 339 F HN 0.221 nan 8.300 nan 0.000 0.498 340 A N -0.399 122.505 122.820 0.139 0.000 1.978 340 A HA -0.287 4.049 4.320 0.027 0.000 0.220 340 A C 2.146 179.765 177.584 0.059 0.000 1.170 340 A CA 1.979 54.058 52.037 0.071 0.000 0.636 340 A CB -0.857 18.185 19.000 0.071 0.000 0.810 340 A HN 0.501 nan 8.150 nan 0.000 0.448 341 Q N -0.424 119.413 119.800 0.061 0.000 2.049 341 Q HA -0.039 4.317 4.340 0.027 0.000 0.198 341 Q C 1.923 177.997 176.000 0.124 0.000 0.971 341 Q CA 1.189 57.046 55.803 0.090 0.000 0.833 341 Q CB -0.245 28.548 28.738 0.092 0.000 0.896 341 Q HN 0.637 nan 8.270 nan 0.000 0.434 342 L N 0.451 121.740 121.223 0.111 0.000 2.127 342 L HA -0.196 4.161 4.340 0.027 0.000 0.211 342 L C 2.816 179.812 176.870 0.210 0.000 1.089 342 L CA 1.377 56.316 54.840 0.166 0.000 0.757 342 L CB -0.410 41.703 42.059 0.090 0.000 0.899 342 L HN 0.278 nan 8.230 nan 0.000 0.434 343 R N 0.305 120.860 120.500 0.092 0.000 2.075 343 R HA -0.205 4.151 4.340 0.027 0.000 0.232 343 R C 2.335 178.675 176.300 0.067 0.000 1.126 343 R CA 1.433 57.574 56.100 0.068 0.000 0.963 343 R CB 0.044 30.284 30.300 -0.100 0.000 0.858 343 R HN 0.025 nan 8.270 nan 0.000 0.435 344 K N 0.442 120.857 120.400 0.026 0.000 2.025 344 K HA -0.007 4.329 4.320 0.027 0.000 0.207 344 K C 1.795 178.324 176.600 -0.117 0.000 1.049 344 K CA 1.664 57.933 56.287 -0.030 0.000 0.933 344 K CB -0.431 32.062 32.500 -0.012 0.000 0.714 344 K HN 0.247 nan 8.250 nan 0.000 0.438 345 A N -0.139 122.614 122.820 -0.111 0.000 1.892 345 A HA -0.220 4.116 4.320 0.027 0.000 0.218 345 A C 2.335 179.767 177.584 -0.253 0.000 1.188 345 A CA 2.460 54.335 52.037 -0.270 0.000 0.631 345 A CB -1.244 17.434 19.000 -0.537 0.000 0.822 345 A HN 0.410 nan 8.150 nan 0.000 0.447 346 S N -0.782 114.910 115.700 -0.013 0.000 2.419 346 S HA -0.188 4.298 4.470 0.027 0.000 0.233 346 S C 1.996 176.554 174.600 -0.071 0.000 1.016 346 S CA 1.648 59.893 58.200 0.075 0.000 0.974 346 S CB -0.296 63.022 63.200 0.197 0.000 0.786 346 S HN 0.777 nan 8.310 nan 0.000 0.492 347 E N 0.073 120.205 120.200 -0.114 0.000 2.166 347 E HA -0.077 4.289 4.350 0.027 0.000 0.192 347 E C 1.892 178.333 176.600 -0.265 0.000 0.967 347 E CA 0.925 57.244 56.400 -0.136 0.000 0.840 347 E CB -0.374 29.282 29.700 -0.074 0.000 0.795 347 E HN 0.489 nan 8.360 nan 0.000 0.470 348 E N -0.036 119.911 120.200 -0.422 0.000 2.150 348 E HA -0.135 4.232 4.350 0.027 0.000 0.193 348 E C 0.737 176.830 176.600 -0.844 0.000 0.985 348 E CA 1.229 57.230 56.400 -0.665 0.000 0.814 348 E CB -0.118 29.035 29.700 -0.912 0.000 0.752 348 E HN 0.352 nan 8.360 nan 0.000 0.466 349 F N 0.112 119.685 119.950 -0.629 0.000 2.688 349 F HA 0.270 4.807 4.527 0.016 0.000 0.310 349 F C 0.061 175.366 175.800 -0.825 0.000 1.098 349 F CA -0.155 57.293 58.000 -0.921 0.000 1.228 349 F CB 0.364 38.252 39.000 -1.852 0.000 1.042 349 F HN -0.160 nan 8.300 nan 0.000 0.557 350 D N -0.363 119.828 120.400 -0.348 0.000 2.746 350 D HA -0.230 4.427 4.640 0.027 0.000 0.241 350 D C 0.428 176.714 176.300 -0.024 0.000 1.140 350 D CA 0.405 54.317 54.000 -0.146 0.000 0.707 350 D CB -0.985 39.767 40.800 -0.081 0.000 1.034 350 D HN 0.310 nan 8.370 nan 0.000 0.423 351 W N 0.523 121.808 121.300 -0.026 0.000 2.808 351 W HA 0.192 4.863 4.660 0.018 0.000 0.266 351 W C 1.130 177.573 176.519 -0.126 0.000 1.247 351 W CA 0.669 57.964 57.345 -0.084 0.000 1.440 351 W CB -0.361 29.021 29.460 -0.131 0.000 1.040 351 W HN 0.336 nan 8.180 nan 0.000 0.606 352 D N 0.934 121.391 120.400 0.095 0.000 2.697 352 D HA -0.196 4.460 4.640 0.027 0.000 0.238 352 D C -0.223 175.964 176.300 -0.188 0.000 1.152 352 D CA 0.411 54.390 54.000 -0.034 0.000 0.666 352 D CB -1.265 39.534 40.800 -0.003 0.000 1.037 352 D HN 0.025 nan 8.370 nan 0.000 0.423 353 L N 0.532 121.577 121.223 -0.297 0.000 2.499 353 L HA 0.197 4.553 4.340 0.027 0.000 0.273 353 L C -1.274 175.101 176.870 -0.825 0.000 1.195 353 L CA -1.133 53.404 54.840 -0.506 0.000 0.882 353 L CB 0.132 41.933 42.059 -0.430 0.000 1.133 353 L HN 0.128 nan 8.230 nan 0.000 0.483 354 P HA 0.048 nan 4.420 nan 0.000 0.260 354 P C -0.126 176.893 177.300 -0.469 0.000 1.651 354 P CA -0.200 62.620 63.100 -0.466 0.000 1.139 354 P CB 0.094 31.640 31.700 -0.258 0.000 1.756 355 Y N 1.897 121.978 120.300 -0.364 0.000 2.224 355 Y HA -0.125 4.441 4.550 0.025 0.000 0.289 355 Y C 2.708 178.365 175.900 -0.405 0.000 1.146 355 Y CA 1.778 59.591 58.100 -0.479 0.000 1.182 355 Y CB -1.585 36.199 38.460 -1.127 0.000 0.983 355 Y HN 0.269 nan 8.280 nan 0.000 0.524 356 G N -0.450 108.216 108.800 -0.224 0.000 2.421 356 G HA2 -0.222 3.754 3.960 0.027 0.000 0.216 356 G HA3 -0.222 3.754 3.960 0.027 0.000 0.216 356 G C 1.697 176.574 174.900 -0.039 0.000 1.171 356 G CA 1.603 46.704 45.100 0.002 0.000 0.775 356 G HN 0.372 nan 8.290 nan 0.000 0.543 357 T N 1.414 115.910 114.554 -0.097 0.000 2.821 357 T HA -0.035 4.331 4.350 0.027 0.000 0.267 357 T C 2.364 176.956 174.700 -0.180 0.000 1.046 357 T CA 0.845 62.880 62.100 -0.108 0.000 1.139 357 T CB -0.142 68.662 68.868 -0.108 0.000 0.871 357 T HN 0.231 nan 8.240 nan 0.000 0.454 358 I N 1.573 121.986 120.570 -0.262 0.000 2.145 358 I HA -0.300 3.886 4.170 0.027 0.000 0.244 358 I C 2.915 178.630 176.117 -0.671 0.000 1.075 358 I CA 1.496 62.493 61.300 -0.505 0.000 1.332 358 I CB -0.480 37.206 38.000 -0.524 0.000 1.033 358 I HN 0.232 nan 8.210 nan 0.000 0.410 359 A N -0.203 122.444 122.820 -0.288 0.000 1.877 359 A HA -0.239 4.098 4.320 0.027 0.000 0.216 359 A C 2.253 179.829 177.584 -0.014 0.000 1.186 359 A CA 1.393 53.381 52.037 -0.082 0.000 0.620 359 A CB -0.543 18.469 19.000 0.020 0.000 0.822 359 A HN 0.435 nan 8.150 nan 0.000 0.443 360 Q N -0.107 119.668 119.800 -0.041 0.000 2.096 360 Q HA -0.201 4.156 4.340 0.027 0.000 0.204 360 Q C 2.081 178.100 176.000 0.032 0.000 0.982 360 Q CA 1.901 57.707 55.803 0.004 0.000 0.850 360 Q CB -0.600 28.131 28.738 -0.010 0.000 0.901 360 Q HN 0.974 nan 8.270 nan 0.000 0.422 361 I N -4.422 116.135 120.570 -0.022 0.000 3.564 361 I HA -0.001 4.185 4.170 0.027 0.000 0.294 361 I C 0.870 177.126 176.117 0.232 0.000 1.289 361 I CA 0.254 61.581 61.300 0.045 0.000 1.325 361 I CB -0.286 37.707 38.000 -0.012 0.000 1.039 361 I HN -0.016 nan 8.210 nan 0.000 0.474 362 W N 1.920 123.274 121.300 0.089 0.000 3.290 362 W HA 0.276 4.951 4.660 0.024 0.000 0.287 362 W C 2.021 178.613 176.519 0.121 0.000 1.288 362 W CA -0.456 56.968 57.345 0.132 0.000 1.725 362 W CB -0.640 28.954 29.460 0.223 0.000 1.103 362 W HN 0.179 nan 8.180 nan 0.000 0.670 363 R N 0.319 120.982 120.500 0.272 0.000 2.189 363 R HA 0.213 4.569 4.340 0.027 0.000 0.218 363 R C 0.737 177.116 176.300 0.132 0.000 1.074 363 R CA 0.923 57.132 56.100 0.183 0.000 0.991 363 R CB 0.083 30.456 30.300 0.122 0.000 0.883 363 R HN -0.083 nan 8.270 nan 0.000 0.457 364 A N -1.247 121.640 122.820 0.111 0.000 2.572 364 A HA 0.547 4.883 4.320 0.027 0.000 0.295 364 A C 0.170 177.765 177.584 0.020 0.000 1.072 364 A CA -0.180 51.883 52.037 0.044 0.000 0.691 364 A CB 1.524 20.539 19.000 0.025 0.000 1.291 364 A HN 0.180 nan 8.150 nan 0.000 0.404 365 G N -0.806 107.966 108.800 -0.047 0.000 2.221 365 G HA2 0.062 4.038 3.960 0.027 0.000 0.265 365 G HA3 0.062 4.038 3.960 0.027 0.000 0.265 365 G C 0.546 175.413 174.900 -0.056 0.000 1.041 365 G CA 0.842 45.902 45.100 -0.067 0.000 0.807 365 G HN 2.654 nan 8.290 nan 0.000 0.502 366 C N -2.692 116.587 119.300 -0.036 0.000 3.285 366 C HA 0.709 5.185 4.460 0.027 0.000 0.325 366 C C 1.496 176.538 174.990 0.087 0.000 1.304 366 C CA -0.637 58.386 59.018 0.008 0.000 1.319 366 C CB 0.700 28.423 27.740 -0.028 0.000 1.640 366 C HN 1.306 nan 8.230 nan 0.000 0.477 367 I N 1.304 121.976 120.570 0.170 0.000 2.928 367 I HA 0.118 4.304 4.170 0.027 0.000 0.266 367 I C 1.481 177.736 176.117 0.230 0.000 1.234 367 I CA 1.323 62.770 61.300 0.244 0.000 1.483 367 I CB -0.163 37.973 38.000 0.226 0.000 1.097 367 I HN 0.757 nan 8.210 nan 0.000 0.455 368 I N 0.482 121.139 120.570 0.145 0.000 3.735 368 I HA 0.160 4.346 4.170 0.027 0.000 0.310 368 I C 1.053 177.317 176.117 0.244 0.000 1.270 368 I CA -0.598 60.772 61.300 0.117 0.000 1.207 368 I CB -0.701 37.230 38.000 -0.115 0.000 1.013 368 I HN 0.182 nan 8.210 nan 0.000 0.452 369 R N 2.143 122.789 120.500 0.244 0.000 2.538 369 R HA 0.554 4.910 4.340 0.027 0.000 0.282 369 R C -0.475 175.994 176.300 0.282 0.000 1.009 369 R CA 0.397 56.650 56.100 0.254 0.000 1.063 369 R CB 0.137 30.537 30.300 0.167 0.000 0.945 369 R HN 0.330 nan 8.270 nan 0.000 0.414 370 A N 2.422 125.424 122.820 0.303 0.000 2.612 370 A HA 0.241 4.578 4.320 0.027 0.000 0.293 370 A C -0.047 177.720 177.584 0.305 0.000 1.075 370 A CA -0.832 51.403 52.037 0.331 0.000 0.680 370 A CB 1.769 21.043 19.000 0.457 0.000 1.279 370 A HN 0.745 nan 8.150 nan 0.000 0.411 371 E N 0.222 120.588 120.200 0.277 0.000 2.204 371 E HA -0.102 4.264 4.350 0.027 0.000 0.194 371 E C 1.260 178.002 176.600 0.237 0.000 0.989 371 E CA 2.257 58.782 56.400 0.208 0.000 0.824 371 E CB -0.324 29.471 29.700 0.158 0.000 0.756 371 E HN 0.748 nan 8.360 nan 0.000 0.477 372 F N -0.654 119.348 119.950 0.087 0.000 2.502 372 F HA 0.040 4.583 4.527 0.026 0.000 0.298 372 F C 1.240 177.058 175.800 0.030 0.000 1.111 372 F CA 0.240 58.283 58.000 0.071 0.000 1.445 372 F CB -0.553 38.577 39.000 0.216 0.000 1.081 372 F HN -0.064 nan 8.300 nan 0.000 0.558 373 L N 1.016 122.043 121.223 -0.326 0.000 2.089 373 L HA -0.261 4.096 4.340 0.027 0.000 0.213 373 L C 2.713 179.484 176.870 -0.165 0.000 1.079 373 L CA 1.836 56.500 54.840 -0.293 0.000 0.758 373 L CB -1.839 40.225 42.059 0.008 0.000 0.891 373 L HN 0.353 nan 8.230 nan 0.000 0.433 374 Q N 0.060 119.806 119.800 -0.089 0.000 2.135 374 Q HA -0.218 4.138 4.340 0.027 0.000 0.204 374 Q C 1.904 177.817 176.000 -0.146 0.000 0.981 374 Q CA 2.171 57.925 55.803 -0.083 0.000 0.856 374 Q CB -0.317 28.387 28.738 -0.057 0.000 0.902 374 Q HN 0.658 nan 8.270 nan 0.000 0.425 375 N N -0.717 117.841 118.700 -0.237 0.000 2.188 375 N HA -0.074 4.682 4.740 0.027 0.000 0.184 375 N C 1.605 177.049 175.510 -0.110 0.000 1.018 375 N CA 1.492 54.331 53.050 -0.352 0.000 0.858 375 N CB -0.160 37.875 38.487 -0.752 0.000 0.989 375 N HN 0.264 nan 8.380 nan 0.000 0.426 376 I N 0.529 121.047 120.570 -0.088 0.000 2.127 376 I HA -0.285 3.901 4.170 0.027 0.000 0.241 376 I C 2.016 178.102 176.117 -0.052 0.000 1.075 376 I CA 1.178 62.397 61.300 -0.136 0.000 1.334 376 I CB -0.657 37.139 38.000 -0.340 0.000 1.040 376 I HN 0.171 nan 8.210 nan 0.000 0.405 377 T N 0.247 114.786 114.554 -0.025 0.000 2.684 377 T HA -0.200 4.166 4.350 0.027 0.000 0.267 377 T C 1.537 176.258 174.700 0.036 0.000 1.036 377 T CA 1.732 63.859 62.100 0.045 0.000 1.148 377 T CB -0.372 68.501 68.868 0.009 0.000 0.863 377 T HN 0.340 nan 8.240 nan 0.000 0.436 378 D N 1.348 121.729 120.400 -0.033 0.000 2.092 378 D HA -0.072 4.584 4.640 0.027 0.000 0.193 378 D C 2.479 178.760 176.300 -0.032 0.000 0.994 378 D CA 1.386 55.362 54.000 -0.040 0.000 0.828 378 D CB -0.664 40.079 40.800 -0.095 0.000 0.963 378 D HN 0.387 nan 8.370 nan 0.000 0.450 379 A N 0.726 123.503 122.820 -0.071 0.000 1.915 379 A HA -0.244 4.092 4.320 0.027 0.000 0.220 379 A C 2.109 179.572 177.584 -0.201 0.000 1.198 379 A CA 1.644 53.589 52.037 -0.152 0.000 0.647 379 A CB -1.146 17.714 19.000 -0.234 0.000 0.825 379 A HN 0.187 nan 8.150 nan 0.000 0.456 380 F N 0.173 120.116 119.950 -0.012 0.000 2.367 380 F HA -0.033 4.511 4.527 0.028 0.000 0.298 380 F C 2.023 177.840 175.800 0.027 0.000 1.094 380 F CA 0.985 58.995 58.000 0.016 0.000 1.409 380 F CB -0.292 38.728 39.000 0.034 0.000 1.064 380 F HN 0.206 nan 8.300 nan 0.000 0.528 381 D N 0.292 120.790 120.400 0.163 0.000 2.117 381 D HA -0.191 4.465 4.640 0.027 0.000 0.197 381 D C 2.199 178.546 176.300 0.078 0.000 0.987 381 D CA 1.200 55.260 54.000 0.099 0.000 0.829 381 D CB -0.258 40.575 40.800 0.055 0.000 0.961 381 D HN 0.236 nan 8.370 nan 0.000 0.460 382 K N -0.141 120.292 120.400 0.054 0.000 2.031 382 K HA -0.115 4.221 4.320 0.027 0.000 0.205 382 K C -0.043 176.588 176.600 0.051 0.000 1.049 382 K CA 0.940 57.249 56.287 0.037 0.000 0.939 382 K CB 0.363 32.872 32.500 0.014 0.000 0.717 382 K HN -0.086 nan 8.250 nan 0.000 0.438 383 D N -0.720 119.719 120.400 0.065 0.000 2.402 383 D HA 0.084 4.740 4.640 0.027 0.000 0.252 383 D C 0.139 176.560 176.300 0.203 0.000 1.294 383 D CA -0.272 53.785 54.000 0.095 0.000 0.948 383 D CB 1.628 42.461 40.800 0.055 0.000 1.202 383 D HN 0.120 nan 8.370 nan 0.000 0.561 384 S N 2.527 118.363 115.700 0.227 0.000 2.469 384 S HA -0.103 4.383 4.470 0.027 0.000 0.238 384 S C 0.993 175.814 174.600 0.369 0.000 0.998 384 S CA 0.590 58.983 58.200 0.322 0.000 0.957 384 S CB 0.116 63.427 63.200 0.186 0.000 0.764 384 S HN 0.381 nan 8.310 nan 0.000 0.514 385 E N 0.782 121.134 120.200 0.253 0.000 2.437 385 E HA 0.361 4.727 4.350 0.027 0.000 0.195 385 E C -0.109 176.590 176.600 0.166 0.000 1.029 385 E CA -0.383 56.141 56.400 0.206 0.000 0.948 385 E CB -0.012 29.768 29.700 0.134 0.000 1.082 385 E HN 0.438 nan 8.360 nan 0.000 0.456 386 L N 1.169 122.508 121.223 0.193 0.000 2.506 386 L HA -0.047 4.309 4.340 0.027 0.000 0.281 386 L C 1.237 178.154 176.870 0.079 0.000 1.228 386 L CA 0.864 55.743 54.840 0.065 0.000 0.850 386 L CB 0.677 42.647 42.059 -0.148 0.000 1.110 386 L HN -0.012 nan 8.230 nan 0.000 0.496 387 E N 1.666 121.887 120.200 0.034 0.000 2.132 387 E HA 0.100 4.467 4.350 0.027 0.000 0.193 387 E C 0.007 176.626 176.600 0.031 0.000 0.951 387 E CA 0.250 56.678 56.400 0.048 0.000 0.843 387 E CB 0.241 29.985 29.700 0.073 0.000 0.807 387 E HN 0.595 nan 8.360 nan 0.000 0.467 388 N N 0.007 118.707 118.700 -0.000 0.000 2.235 388 N HA 0.148 4.904 4.740 0.027 0.000 0.293 388 N C 0.340 175.745 175.510 -0.175 0.000 1.083 388 N CA -0.155 52.847 53.050 -0.080 0.000 0.801 388 N CB 1.913 40.318 38.487 -0.136 0.000 1.559 388 N HN -0.031 nan 8.380 nan 0.000 0.472 389 L N 1.942 122.988 121.223 -0.294 0.000 2.187 389 L HA -0.151 4.206 4.340 0.027 0.000 0.213 389 L C 1.847 178.531 176.870 -0.310 0.000 1.100 389 L CA 0.755 55.304 54.840 -0.484 0.000 0.765 389 L CB -0.118 41.424 42.059 -0.862 0.000 0.904 389 L HN 0.529 nan 8.230 nan 0.000 0.437 390 L N -0.469 120.624 121.223 -0.217 0.000 2.261 390 L HA -0.199 4.158 4.340 0.027 0.000 0.216 390 L C 2.083 179.001 176.870 0.080 0.000 1.114 390 L CA 1.643 56.457 54.840 -0.043 0.000 0.777 390 L CB -0.567 41.438 42.059 -0.090 0.000 0.910 390 L HN 0.248 nan 8.230 nan 0.000 0.440 391 L N -1.318 119.939 121.223 0.056 0.000 2.591 391 L HA 0.059 4.416 4.340 0.027 0.000 0.228 391 L C 0.740 177.647 176.870 0.063 0.000 1.133 391 L CA -0.066 54.820 54.840 0.076 0.000 0.880 391 L CB -0.313 41.788 42.059 0.071 0.000 1.033 391 L HN 0.214 nan 8.230 nan 0.000 0.450 392 D N 0.229 120.683 120.400 0.089 0.000 2.210 392 D HA -0.024 4.632 4.640 0.027 0.000 0.249 392 D C 0.223 176.608 176.300 0.142 0.000 1.078 392 D CA -0.322 53.743 54.000 0.109 0.000 0.875 392 D CB 1.771 42.647 40.800 0.127 0.000 1.175 392 D HN -0.067 nan 8.370 nan 0.000 0.440 393 D N 2.428 122.874 120.400 0.076 0.000 2.170 393 D HA -0.267 4.389 4.640 0.027 0.000 0.193 393 D C 1.424 177.727 176.300 0.006 0.000 1.004 393 D CA 1.317 55.342 54.000 0.041 0.000 0.860 393 D CB -0.415 40.402 40.800 0.028 0.000 0.931 393 D HN 0.596 nan 8.370 nan 0.000 0.448 394 Y N 0.236 120.452 120.300 -0.140 0.000 2.081 394 Y HA -0.284 4.282 4.550 0.027 0.000 0.280 394 Y C 2.137 177.834 175.900 -0.339 0.000 1.163 394 Y CA 1.731 59.639 58.100 -0.319 0.000 1.135 394 Y CB -0.624 37.495 38.460 -0.569 0.000 0.970 394 Y HN -0.080 nan 8.280 nan 0.000 0.498 395 F N -1.417 118.505 119.950 -0.047 0.000 2.234 395 F HA -0.116 4.428 4.527 0.029 0.000 0.296 395 F C 2.384 178.116 175.800 -0.112 0.000 1.089 395 F CA 1.076 59.005 58.000 -0.119 0.000 1.343 395 F CB -1.122 37.863 39.000 -0.024 0.000 1.040 395 F HN -0.152 nan 8.300 nan 0.000 0.498 396 V N 0.511 120.489 119.914 0.107 0.000 2.278 396 V HA -0.374 3.762 4.120 0.027 0.000 0.251 396 V C 2.395 178.490 176.094 0.002 0.000 1.062 396 V CA 2.439 64.784 62.300 0.075 0.000 1.038 396 V CB -0.533 31.326 31.823 0.059 0.000 0.646 396 V HN 0.444 nan 8.190 nan 0.000 0.447 397 D N -0.510 119.826 120.400 -0.106 0.000 2.149 397 D HA -0.136 4.521 4.640 0.027 0.000 0.201 397 D C 2.088 178.237 176.300 -0.252 0.000 0.972 397 D CA 1.116 55.017 54.000 -0.165 0.000 0.835 397 D CB 0.083 40.755 40.800 -0.212 0.000 0.966 397 D HN 0.340 nan 8.370 nan 0.000 0.476 398 I N 1.551 121.883 120.570 -0.397 0.000 2.439 398 I HA -0.174 4.012 4.170 0.027 0.000 0.251 398 I C 2.585 178.533 176.117 -0.282 0.000 1.139 398 I CA 1.265 62.252 61.300 -0.522 0.000 1.438 398 I CB -1.429 36.242 38.000 -0.548 0.000 1.085 398 I HN 0.181 nan 8.210 nan 0.000 0.427 399 T N -1.766 112.747 114.554 -0.069 0.000 3.014 399 T HA -0.115 4.251 4.350 0.027 0.000 0.263 399 T C 1.896 176.663 174.700 0.112 0.000 1.078 399 T CA 0.637 62.795 62.100 0.097 0.000 1.135 399 T CB -0.127 68.831 68.868 0.149 0.000 0.895 399 T HN 0.236 nan 8.240 nan 0.000 0.480 400 K N 1.124 121.571 120.400 0.078 0.000 2.057 400 K HA -0.023 4.313 4.320 0.027 0.000 0.206 400 K C 2.540 179.183 176.600 0.071 0.000 1.050 400 K CA 0.840 57.178 56.287 0.086 0.000 0.935 400 K CB -0.025 32.509 32.500 0.057 0.000 0.715 400 K HN 0.293 nan 8.250 nan 0.000 0.439 401 R N -1.193 119.345 120.500 0.063 0.000 2.161 401 R HA -0.034 4.322 4.340 0.027 0.000 0.213 401 R C 1.592 178.078 176.300 0.311 0.000 1.055 401 R CA 0.711 56.900 56.100 0.148 0.000 0.996 401 R CB 0.092 30.478 30.300 0.143 0.000 0.901 401 R HN 0.240 nan 8.270 nan 0.000 0.456 402 Y N 1.278 121.565 120.300 -0.021 0.000 2.507 402 Y HA 0.016 4.582 4.550 0.027 0.000 0.263 402 Y C 2.298 178.055 175.900 -0.239 0.000 1.093 402 Y CA -0.140 57.919 58.100 -0.068 0.000 1.285 402 Y CB -0.273 38.216 38.460 0.048 0.000 1.115 402 Y HN 0.099 nan 8.280 nan 0.000 0.533 403 Q N 0.437 120.164 119.800 -0.120 0.000 2.045 403 Q HA -0.273 4.084 4.340 0.027 0.000 0.206 403 Q C 1.906 177.718 176.000 -0.314 0.000 0.991 403 Q CA 2.084 57.626 55.803 -0.436 0.000 0.851 403 Q CB -0.722 27.843 28.738 -0.289 0.000 0.911 403 Q HN 0.439 nan 8.270 nan 0.000 0.418 404 E N 0.946 121.053 120.200 -0.155 0.000 2.114 404 E HA -0.287 4.079 4.350 0.027 0.000 0.199 404 E C 1.987 178.489 176.600 -0.164 0.000 1.008 404 E CA 1.541 57.868 56.400 -0.121 0.000 0.810 404 E CB -0.203 29.457 29.700 -0.065 0.000 0.739 404 E HN 0.524 nan 8.360 nan 0.000 0.456 405 A N 0.348 123.047 122.820 -0.200 0.000 1.930 405 A HA -0.108 4.229 4.320 0.027 0.000 0.217 405 A C 2.423 179.831 177.584 -0.293 0.000 1.175 405 A CA 1.288 53.184 52.037 -0.234 0.000 0.627 405 A CB -0.548 18.285 19.000 -0.278 0.000 0.815 405 A HN 0.198 nan 8.150 nan 0.000 0.443 406 V N 0.440 120.111 119.914 -0.405 0.000 2.231 406 V HA -0.355 3.781 4.120 0.027 0.000 0.248 406 V C 2.593 178.498 176.094 -0.316 0.000 1.054 406 V CA 2.444 64.455 62.300 -0.483 0.000 1.015 406 V CB -0.988 30.336 31.823 -0.832 0.000 0.638 406 V HN 0.574 nan 8.190 nan 0.000 0.444 407 R N 0.075 120.420 120.500 -0.258 0.000 2.133 407 R HA -0.226 4.130 4.340 0.027 0.000 0.247 407 R C 2.009 178.244 176.300 -0.108 0.000 1.151 407 R CA 1.990 58.004 56.100 -0.143 0.000 0.971 407 R CB -0.611 29.627 30.300 -0.105 0.000 0.866 407 R HN 0.543 nan 8.270 nan 0.000 0.447 408 D N -0.052 120.274 120.400 -0.123 0.000 2.117 408 D HA -0.125 4.531 4.640 0.027 0.000 0.198 408 D C 1.938 178.189 176.300 -0.083 0.000 0.982 408 D CA 1.391 55.339 54.000 -0.086 0.000 0.828 408 D CB -0.220 40.529 40.800 -0.086 0.000 0.967 408 D HN 0.208 nan 8.370 nan 0.000 0.464 409 V N -0.850 118.980 119.914 -0.139 0.000 2.871 409 V HA -0.097 4.039 4.120 0.027 0.000 0.256 409 V C 2.030 178.077 176.094 -0.078 0.000 1.082 409 V CA 0.895 63.117 62.300 -0.129 0.000 1.105 409 V CB -0.388 31.303 31.823 -0.220 0.000 0.713 409 V HN 0.000 nan 8.190 nan 0.000 0.473 410 V N 0.967 120.833 119.914 -0.081 0.000 2.261 410 V HA -0.202 3.934 4.120 0.027 0.000 0.246 410 V C 2.900 179.001 176.094 0.010 0.000 1.047 410 V CA 2.576 64.870 62.300 -0.010 0.000 1.015 410 V CB -0.972 30.847 31.823 -0.007 0.000 0.642 410 V HN 0.630 nan 8.190 nan 0.000 0.446 411 S N -0.052 115.646 115.700 -0.004 0.000 2.365 411 S HA -0.221 4.265 4.470 0.027 0.000 0.225 411 S C 1.886 176.499 174.600 0.021 0.000 1.039 411 S CA 1.976 60.181 58.200 0.009 0.000 1.033 411 S CB -0.490 62.710 63.200 0.000 0.000 0.887 411 S HN 0.418 nan 8.310 nan 0.000 0.447 412 L N 1.741 122.975 121.223 0.018 0.000 1.989 412 L HA -0.085 4.271 4.340 0.027 0.000 0.211 412 L C 2.363 179.261 176.870 0.046 0.000 1.071 412 L CA 2.124 56.991 54.840 0.044 0.000 0.749 412 L CB -1.151 40.934 42.059 0.043 0.000 0.890 412 L HN 0.252 nan 8.230 nan 0.000 0.431 413 A N -1.264 121.579 122.820 0.038 0.000 1.858 413 A HA -0.150 4.187 4.320 0.027 0.000 0.216 413 A C 2.274 179.888 177.584 0.050 0.000 1.190 413 A CA 2.093 54.160 52.037 0.051 0.000 0.617 413 A CB -1.211 17.838 19.000 0.083 0.000 0.827 413 A HN 0.297 nan 8.150 nan 0.000 0.443 414 V N 0.377 120.320 119.914 0.049 0.000 2.255 414 V HA -0.304 3.832 4.120 0.027 0.000 0.247 414 V C 2.718 178.835 176.094 0.038 0.000 1.051 414 V CA 2.191 64.518 62.300 0.044 0.000 1.018 414 V CB -0.838 31.011 31.823 0.042 0.000 0.641 414 V HN 0.584 nan 8.190 nan 0.000 0.445 415 Q N -0.435 119.386 119.800 0.036 0.000 2.234 415 Q HA -0.142 4.214 4.340 0.027 0.000 0.206 415 Q C 2.283 178.306 176.000 0.038 0.000 0.980 415 Q CA 1.767 57.590 55.803 0.034 0.000 0.869 415 Q CB -0.478 28.279 28.738 0.033 0.000 0.912 415 Q HN 0.698 nan 8.270 nan 0.000 0.436 416 A N -0.354 122.493 122.820 0.045 0.000 2.021 416 A HA 0.264 4.600 4.320 0.027 0.000 0.216 416 A C 1.649 179.253 177.584 0.034 0.000 1.163 416 A CA 1.320 53.384 52.037 0.046 0.000 0.676 416 A CB -0.074 18.958 19.000 0.054 0.000 0.818 416 A HN 0.437 nan 8.150 nan 0.000 0.453 417 G N -1.809 107.010 108.800 0.033 0.000 2.144 417 G HA2 -0.182 3.794 3.960 0.027 0.000 0.218 417 G HA3 -0.182 3.794 3.960 0.027 0.000 0.218 417 G C 0.266 175.183 174.900 0.028 0.000 0.988 417 G CA 0.289 45.406 45.100 0.028 0.000 0.659 417 G HN 0.594 nan 8.290 nan 0.000 0.522 418 T N 3.943 118.516 114.554 0.031 0.000 2.737 418 T HA 0.498 4.865 4.350 0.027 0.000 0.296 418 T C -1.834 172.892 174.700 0.044 0.000 0.922 418 T CA -0.543 61.575 62.100 0.030 0.000 1.079 418 T CB 1.765 70.647 68.868 0.023 0.000 0.892 418 T HN 0.225 nan 8.240 nan 0.000 0.514 419 P HA 0.175 nan 4.420 nan 0.000 0.267 419 P C -0.279 177.050 177.300 0.049 0.000 1.209 419 P CA -0.097 63.028 63.100 0.042 0.000 0.763 419 P CB 0.053 31.772 31.700 0.032 0.000 0.816 420 I N 1.343 121.952 120.570 0.066 0.000 2.917 420 I HA 0.327 4.513 4.170 0.027 0.000 0.292 420 I C -2.039 174.120 176.117 0.070 0.000 1.510 420 I CA -2.500 58.843 61.300 0.072 0.000 0.858 420 I CB 1.757 39.883 38.000 0.210 0.000 1.862 420 I HN 0.013 nan 8.210 nan 0.000 0.615 421 P HA -0.191 nan 4.420 nan 0.000 0.215 421 P C 1.562 178.900 177.300 0.062 0.000 1.153 421 P CA 2.335 65.469 63.100 0.057 0.000 0.853 421 P CB 0.016 31.746 31.700 0.050 0.000 0.788 422 T N -4.173 110.379 114.554 -0.003 0.000 2.896 422 T HA -0.056 4.310 4.350 0.027 0.000 0.263 422 T C 1.776 176.552 174.700 0.127 0.000 1.050 422 T CA 0.552 62.656 62.100 0.006 0.000 1.140 422 T CB -1.125 67.696 68.868 -0.079 0.000 0.877 422 T HN -0.200 nan 8.240 nan 0.000 0.457 423 F N 3.237 123.244 119.950 0.095 0.000 2.095 423 F HA -0.046 4.498 4.527 0.028 0.000 0.298 423 F C 3.074 178.940 175.800 0.111 0.000 1.104 423 F CA 1.271 59.333 58.000 0.103 0.000 1.232 423 F CB -1.551 37.491 39.000 0.071 0.000 0.987 423 F HN 0.406 nan 8.300 nan 0.000 0.475 424 T N -2.102 112.627 114.554 0.290 0.000 2.746 424 T HA -0.195 4.172 4.350 0.027 0.000 0.267 424 T C 2.248 177.072 174.700 0.207 0.000 1.039 424 T CA 1.575 63.797 62.100 0.202 0.000 1.142 424 T CB -1.090 67.867 68.868 0.149 0.000 0.866 424 T HN 0.321 nan 8.240 nan 0.000 0.444 425 S N 2.680 118.499 115.700 0.198 0.000 2.368 425 S HA 0.045 4.532 4.470 0.027 0.000 0.225 425 S C 2.494 177.254 174.600 0.266 0.000 1.030 425 S CA 0.978 59.298 58.200 0.199 0.000 0.999 425 S CB -1.067 62.222 63.200 0.147 0.000 0.844 425 S HN 0.773 nan 8.310 nan 0.000 0.459 426 A N 1.624 124.622 122.820 0.297 0.000 1.883 426 A HA -0.007 4.329 4.320 0.027 0.000 0.217 426 A C 2.216 180.120 177.584 0.534 0.000 1.186 426 A CA 1.724 53.994 52.037 0.389 0.000 0.624 426 A CB -0.863 18.408 19.000 0.452 0.000 0.822 426 A HN 0.578 nan 8.150 nan 0.000 0.444 427 I N -0.297 120.534 120.570 0.434 0.000 2.617 427 I HA -0.076 4.110 4.170 0.027 0.000 0.256 427 I C 2.227 178.562 176.117 0.362 0.000 1.167 427 I CA 1.543 63.074 61.300 0.385 0.000 1.469 427 I CB -0.116 37.971 38.000 0.144 0.000 1.098 427 I HN 0.212 nan 8.210 nan 0.000 0.436 428 S N -0.465 115.417 115.700 0.304 0.000 2.377 428 S HA -0.163 4.323 4.470 0.027 0.000 0.223 428 S C 1.912 176.674 174.600 0.270 0.000 1.030 428 S CA 1.061 59.407 58.200 0.244 0.000 0.970 428 S CB -0.685 62.634 63.200 0.198 0.000 0.830 428 S HN 0.592 nan 8.310 nan 0.000 0.473 429 Y N 1.439 121.860 120.300 0.202 0.000 2.114 429 Y HA -0.299 4.267 4.550 0.027 0.000 0.282 429 Y C 2.241 178.275 175.900 0.224 0.000 1.165 429 Y CA 1.780 59.989 58.100 0.181 0.000 1.148 429 Y CB -0.686 37.859 38.460 0.142 0.000 0.972 429 Y HN 0.316 nan 8.280 nan 0.000 0.504 430 Y N 0.975 121.409 120.300 0.223 0.000 2.181 430 Y HA -0.224 4.342 4.550 0.027 0.000 0.288 430 Y C 2.019 177.989 175.900 0.117 0.000 1.146 430 Y CA 2.210 60.415 58.100 0.174 0.000 1.164 430 Y CB -0.445 38.258 38.460 0.406 0.000 0.982 430 Y HN 0.175 nan 8.280 nan 0.000 0.515 431 D N -1.118 119.390 120.400 0.180 0.000 2.277 431 D HA -0.076 4.580 4.640 0.027 0.000 0.208 431 D C 2.190 178.472 176.300 -0.030 0.000 0.962 431 D CA 1.145 55.186 54.000 0.068 0.000 0.865 431 D CB 0.097 40.995 40.800 0.163 0.000 0.939 431 D HN 0.323 nan 8.370 nan 0.000 0.510 432 S N -0.069 115.616 115.700 -0.025 0.000 2.362 432 S HA -0.123 4.363 4.470 0.027 0.000 0.221 432 S C 1.809 176.327 174.600 -0.137 0.000 1.032 432 S CA 0.174 58.341 58.200 -0.055 0.000 0.973 432 S CB -0.297 62.898 63.200 -0.009 0.000 0.849 432 S HN 0.278 nan 8.310 nan 0.000 0.465 433 Y N 3.484 123.565 120.300 -0.365 0.000 2.151 433 Y HA -0.226 4.340 4.550 0.027 0.000 0.284 433 Y C 2.302 178.025 175.900 -0.295 0.000 1.166 433 Y CA 1.957 59.810 58.100 -0.412 0.000 1.163 433 Y CB -0.181 37.891 38.460 -0.647 0.000 0.974 433 Y HN 0.230 nan 8.280 nan 0.000 0.511 434 R N -0.623 119.667 120.500 -0.349 0.000 2.297 434 R HA 0.189 4.545 4.340 0.027 0.000 0.197 434 R C 0.286 176.447 176.300 -0.231 0.000 0.943 434 R CA 0.504 56.407 56.100 -0.329 0.000 1.038 434 R CB -0.373 29.729 30.300 -0.330 0.000 0.957 434 R HN 0.060 nan 8.270 nan 0.000 0.484 435 S N 2.046 117.631 115.700 -0.192 0.000 2.455 435 S HA 0.006 4.492 4.470 0.027 0.000 0.278 435 S C 0.603 175.121 174.600 -0.136 0.000 1.216 435 S CA -0.421 57.703 58.200 -0.128 0.000 1.055 435 S CB 1.545 64.693 63.200 -0.086 0.000 0.939 435 S HN 0.355 nan 8.310 nan 0.000 0.494 436 E N 3.296 123.430 120.200 -0.110 0.000 2.110 436 E HA -0.143 4.223 4.350 0.027 0.000 0.193 436 E C -0.266 176.288 176.600 -0.077 0.000 0.988 436 E CA 0.902 57.243 56.400 -0.098 0.000 0.804 436 E CB 0.178 29.833 29.700 -0.075 0.000 0.745 436 E HN 0.630 nan 8.360 nan 0.000 0.458 437 N N -0.319 118.343 118.700 -0.063 0.000 2.321 437 N HA 0.393 5.149 4.740 0.027 0.000 0.299 437 N C -1.335 174.149 175.510 -0.043 0.000 1.048 437 N CA -0.410 52.611 53.050 -0.048 0.000 0.836 437 N CB 2.166 40.630 38.487 -0.039 0.000 1.269 437 N HN -0.074 nan 8.380 nan 0.000 0.486 438 L N 2.180 123.382 121.223 -0.035 0.000 2.333 438 L HA 0.568 4.924 4.340 0.027 0.000 0.269 438 L C -1.445 175.415 176.870 -0.018 0.000 1.010 438 L CA -1.871 52.954 54.840 -0.024 0.000 0.818 438 L CB 2.190 44.237 42.059 -0.020 0.000 1.306 438 L HN 0.489 nan 8.230 nan 0.000 0.430 439 P HA -0.046 nan 4.420 nan 0.000 0.251 439 P C 0.724 178.016 177.300 -0.012 0.000 1.251 439 P CA 0.295 63.387 63.100 -0.013 0.000 0.763 439 P CB 0.179 31.875 31.700 -0.006 0.000 1.067 440 A N 1.918 124.734 122.820 -0.007 0.000 2.015 440 A HA -0.195 4.141 4.320 0.027 0.000 0.219 440 A C 2.159 179.736 177.584 -0.011 0.000 1.163 440 A CA 1.367 53.403 52.037 -0.001 0.000 0.646 440 A CB -1.141 17.863 19.000 0.008 0.000 0.806 440 A HN 0.331 nan 8.150 nan 0.000 0.448 441 N N 0.673 119.359 118.700 -0.023 0.000 2.137 441 N HA -0.216 4.540 4.740 0.027 0.000 0.190 441 N C 1.527 177.000 175.510 -0.062 0.000 1.017 441 N CA 1.869 54.892 53.050 -0.044 0.000 0.859 441 N CB -0.803 37.651 38.487 -0.055 0.000 1.002 441 N HN 0.395 nan 8.380 nan 0.000 0.428 442 L N 0.862 122.053 121.223 -0.055 0.000 2.056 442 L HA 0.081 4.437 4.340 0.027 0.000 0.207 442 L C 2.350 179.179 176.870 -0.068 0.000 1.078 442 L CA 1.033 55.832 54.840 -0.068 0.000 0.749 442 L CB -0.604 41.422 42.059 -0.054 0.000 0.901 442 L HN 0.118 nan 8.230 nan 0.000 0.433 443 I N -0.793 119.756 120.570 -0.035 0.000 2.099 443 I HA -0.329 3.857 4.170 0.027 0.000 0.239 443 I C 2.543 178.632 176.117 -0.047 0.000 1.066 443 I CA 1.214 62.503 61.300 -0.018 0.000 1.324 443 I CB -0.572 37.435 38.000 0.012 0.000 1.037 443 I HN 0.324 nan 8.210 nan 0.000 0.401 444 Q N 0.567 120.351 119.800 -0.026 0.000 2.173 444 Q HA -0.267 4.089 4.340 0.027 0.000 0.208 444 Q C 2.395 178.373 176.000 -0.037 0.000 0.989 444 Q CA 2.137 57.941 55.803 0.000 0.000 0.872 444 Q CB -0.606 28.158 28.738 0.043 0.000 0.909 444 Q HN 0.647 nan 8.270 nan 0.000 0.420 445 A N 0.870 123.630 122.820 -0.101 0.000 1.855 445 A HA -0.235 4.101 4.320 0.027 0.000 0.215 445 A C 2.128 179.525 177.584 -0.311 0.000 1.191 445 A CA 1.611 53.562 52.037 -0.143 0.000 0.613 445 A CB -0.615 18.300 19.000 -0.141 0.000 0.829 445 A HN 0.407 nan 8.150 nan 0.000 0.442 446 Q N -0.654 118.973 119.800 -0.290 0.000 2.077 446 Q HA -0.218 4.138 4.340 0.027 0.000 0.206 446 Q C 2.367 177.944 176.000 -0.706 0.000 0.989 446 Q CA 1.915 57.524 55.803 -0.324 0.000 0.853 446 Q CB -0.221 28.470 28.738 -0.078 0.000 0.907 446 Q HN 0.603 nan 8.270 nan 0.000 0.418 447 R N 0.264 120.382 120.500 -0.637 0.000 2.081 447 R HA -0.166 4.190 4.340 0.027 0.000 0.235 447 R C 1.912 177.936 176.300 -0.460 0.000 1.131 447 R CA 1.592 57.182 56.100 -0.850 0.000 0.960 447 R CB -0.198 29.954 30.300 -0.246 0.000 0.856 447 R HN 0.255 nan 8.270 nan 0.000 0.436 448 D N -0.511 119.826 120.400 -0.105 0.000 2.144 448 D HA -0.184 4.472 4.640 0.027 0.000 0.200 448 D C 1.630 177.993 176.300 0.104 0.000 0.978 448 D CA 0.922 55.063 54.000 0.234 0.000 0.833 448 D CB -0.005 41.171 40.800 0.627 0.000 0.961 448 D HN 0.206 nan 8.370 nan 0.000 0.470 449 Y N 0.343 120.298 120.300 -0.576 0.000 2.109 449 Y HA -0.164 4.402 4.550 0.026 0.000 0.285 449 Y C 1.850 177.647 175.900 -0.172 0.000 1.131 449 Y CA 2.028 59.552 58.100 -0.959 0.000 1.121 449 Y CB -0.685 36.974 38.460 -1.335 0.000 0.987 449 Y HN 0.082 nan 8.280 nan 0.000 0.495 450 F N -0.826 119.225 119.950 0.168 0.000 2.710 450 F HA 0.388 4.930 4.527 0.026 0.000 0.298 450 F C 1.545 177.415 175.800 0.116 0.000 1.137 450 F CA 0.540 58.644 58.000 0.173 0.000 1.444 450 F CB -0.734 38.399 39.000 0.221 0.000 1.111 450 F HN 0.012 nan 8.300 nan 0.000 0.580 451 G N -1.181 107.750 108.800 0.219 0.000 4.000 451 G HA2 0.412 4.388 3.960 0.027 0.000 0.260 451 G HA3 0.412 4.388 3.960 0.027 0.000 0.260 451 G C 0.891 175.598 174.900 -0.321 0.000 1.047 451 G CA 0.035 45.188 45.100 0.089 0.000 0.860 451 G HN 0.836 nan 8.290 nan 0.000 0.464 452 A N 0.403 123.178 122.820 -0.074 0.000 2.816 452 A HA -0.269 4.067 4.320 0.027 0.000 0.270 452 A C 1.431 178.891 177.584 -0.207 0.000 1.413 452 A CA 1.425 53.370 52.037 -0.154 0.000 0.866 452 A CB -2.425 16.395 19.000 -0.301 0.000 1.032 452 A HN 0.564 nan 8.150 nan 0.000 0.642 453 H N 0.295 119.400 119.070 0.059 0.000 2.543 453 H HA 0.040 4.613 4.556 0.028 0.000 0.286 453 H C 1.490 176.870 175.328 0.087 0.000 1.037 453 H CA 2.459 58.542 56.048 0.057 0.000 1.250 453 H CB -0.479 29.315 29.762 0.054 0.000 1.373 453 H HN 1.696 nan 8.280 nan 0.000 0.580 454 T N -1.456 113.254 114.554 0.260 0.000 0.541 454 T HA -0.209 4.158 4.350 0.027 0.000 0.774 454 T C -0.524 174.358 174.700 0.303 0.000 0.992 454 T CA 0.699 62.930 62.100 0.219 0.000 4.077 454 T CB -1.199 67.692 68.868 0.038 0.000 2.303 454 T HN 0.630 nan 8.240 nan 0.000 0.398 455 Y N -1.546 118.884 120.300 0.216 0.000 2.853 455 Y HA 0.853 5.419 4.550 0.026 0.000 0.326 455 Y C -0.651 175.376 175.900 0.213 0.000 1.384 455 Y CA -1.262 56.949 58.100 0.186 0.000 1.077 455 Y CB 0.690 39.260 38.460 0.183 0.000 1.395 455 Y HN 0.972 nan 8.280 nan 0.000 0.451 456 E N 0.943 121.392 120.200 0.414 0.000 2.235 456 E HA 0.585 4.951 4.350 0.027 0.000 0.265 456 E C -1.148 175.701 176.600 0.415 0.000 0.940 456 E CA -1.343 55.269 56.400 0.353 0.000 0.819 456 E CB 2.236 32.062 29.700 0.209 0.000 1.206 456 E HN 0.463 nan 8.360 nan 0.000 0.409 457 R N -0.068 120.612 120.500 0.301 0.000 2.643 457 R HA 0.225 4.581 4.340 0.027 0.000 0.272 457 R C 0.979 177.324 176.300 0.076 0.000 0.995 457 R CA -0.168 56.007 56.100 0.125 0.000 1.032 457 R CB 1.050 31.280 30.300 -0.117 0.000 1.126 457 R HN 0.669 nan 8.270 nan 0.000 0.505 458 T N -3.163 111.403 114.554 0.019 0.000 3.113 458 T HA -0.055 4.312 4.350 0.027 0.000 0.256 458 T C 0.752 175.452 174.700 -0.000 0.000 1.131 458 T CA 0.891 62.995 62.100 0.007 0.000 1.074 458 T CB -0.037 68.822 68.868 -0.015 0.000 0.944 458 T HN 0.694 nan 8.240 nan 0.000 0.516 459 D N 0.712 121.105 120.400 -0.011 0.000 2.489 459 D HA 0.132 4.789 4.640 0.027 0.000 0.231 459 D C 0.423 176.726 176.300 0.004 0.000 1.114 459 D CA -0.148 53.843 54.000 -0.015 0.000 0.842 459 D CB 0.166 40.943 40.800 -0.039 0.000 1.133 459 D HN 0.660 nan 8.370 nan 0.000 0.506 460 K N -0.445 119.971 120.400 0.027 0.000 2.556 460 K HA 0.739 5.075 4.320 0.027 0.000 0.274 460 K C -0.903 175.789 176.600 0.153 0.000 0.966 460 K CA -1.072 55.261 56.287 0.078 0.000 0.865 460 K CB 2.024 34.574 32.500 0.083 0.000 1.444 460 K HN -0.055 nan 8.250 nan 0.000 0.433 461 A N 0.839 123.743 122.820 0.139 0.000 2.386 461 A HA 0.637 4.974 4.320 0.027 0.000 0.246 461 A C 0.734 178.434 177.584 0.195 0.000 1.089 461 A CA 0.912 53.029 52.037 0.134 0.000 0.790 461 A CB -0.723 18.319 19.000 0.070 0.000 1.042 461 A HN 1.504 nan 8.150 nan 0.000 0.497 462 G N -1.066 107.787 108.800 0.090 0.000 2.541 462 G HA2 0.131 4.107 3.960 0.027 0.000 0.686 462 G HA3 0.131 4.107 3.960 0.027 0.000 0.686 462 G C -0.743 174.025 174.900 -0.220 0.000 1.286 462 G CA -0.375 44.653 45.100 -0.119 0.000 0.894 462 G HN 1.009 nan 8.290 nan 0.000 0.575 463 I N 0.009 120.270 120.570 -0.514 0.000 2.437 463 I HA 0.729 4.915 4.170 0.027 0.000 0.298 463 I C -0.298 175.314 176.117 -0.841 0.000 0.984 463 I CA -0.606 60.435 61.300 -0.432 0.000 1.214 463 I CB 1.324 39.177 38.000 -0.244 0.000 1.365 463 I HN 0.378 nan 8.210 nan 0.000 0.469 464 F N 3.532 123.261 119.950 -0.368 0.000 2.601 464 F HA 0.450 4.993 4.527 0.027 0.000 0.309 464 F C -0.162 175.306 175.800 -0.554 0.000 1.089 464 F CA -0.696 57.037 58.000 -0.444 0.000 0.940 464 F CB 1.642 40.348 39.000 -0.490 0.000 1.273 464 F HN 0.396 nan 8.300 nan 0.000 0.450 465 H N 1.311 120.327 119.070 -0.091 0.000 2.637 465 H HA 0.354 4.927 4.556 0.028 0.000 0.363 465 H C -1.914 173.548 175.328 0.224 0.000 1.131 465 H CA -0.691 55.417 56.048 0.100 0.000 1.183 465 H CB 2.062 31.879 29.762 0.091 0.000 1.637 465 H HN 0.730 nan 8.280 nan 0.000 0.531 466 Y N 3.044 123.101 120.300 -0.406 0.000 2.361 466 Y HA 0.112 4.678 4.550 0.027 0.000 0.332 466 Y C -0.128 175.191 175.900 -0.967 0.000 1.101 466 Y CA -0.631 57.063 58.100 -0.675 0.000 1.137 466 Y CB 1.191 39.072 38.460 -0.964 0.000 1.207 466 Y HN 0.619 nan 8.280 nan 0.000 0.463 467 D N 4.844 124.558 120.400 -1.144 0.000 2.453 467 D HA 0.012 4.668 4.640 0.027 0.000 0.223 467 D C -0.383 175.519 176.300 -0.664 0.000 1.183 467 D CA -0.113 53.479 54.000 -0.680 0.000 0.933 467 D CB -0.025 40.499 40.800 -0.460 0.000 1.038 467 D HN 0.687 nan 8.370 nan 0.000 0.513 468 W N 2.647 123.714 121.300 -0.389 0.000 3.047 468 W HA 0.098 4.774 4.660 0.027 0.000 0.250 468 W C -0.071 176.058 176.519 -0.651 0.000 1.314 468 W CA -0.373 56.696 57.345 -0.459 0.000 1.540 468 W CB 0.018 29.080 29.460 -0.663 0.000 1.127 468 W HN 0.261 nan 8.180 nan 0.000 0.679 469 Y N 0.326 120.706 120.300 0.133 0.000 2.524 469 Y HA 0.853 5.419 4.550 0.027 0.000 0.344 469 Y C 0.698 176.621 175.900 0.039 0.000 1.012 469 Y CA -0.669 57.484 58.100 0.088 0.000 1.068 469 Y CB 1.269 39.759 38.460 0.049 0.000 1.249 469 Y HN -0.210 nan 8.280 nan 0.000 0.468 470 T N 0.000 114.677 114.554 0.205 0.000 3.816 470 T HA 0.000 4.366 4.350 0.027 0.000 0.228 470 T CA 0.000 nan 62.100 nan 0.000 1.349 470 T CB 0.000 nan 68.868 nan 0.000 0.612 470 T HN 0.000 nan 8.240 nan 0.000 0.658