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 3c8z_1_B DATA FIRST_RESID -1 DATA SEQUENCE HMMQSWSAPA IPVVPGRGPA LRLFDSADRQ VRPVTPGPTA TMYVCGITPY DATA SEQUENCE DATHLGHAAT YLTFDLVHRL WLDAGHTVQY VQNVTDVDDP LFERAERDGI DATA SEQUENCE DWRTLGDRET QLFREDMAAL RVLPPHDYVA ATDAIAEVVE MVEKLLASGA DATA SEQUENCE AYIVEDAEYP DVYFRADATA QFGYESGYDR DTMLTLFAER GGDPDRPGKS DATA SEQUENCE DQLDALLWRA ERPGEPSWPS PFGRGRPGWH VECSAIALTR IGTGLDIQGG DATA SEQUENCE GSDLIFPHHE YSAAHAESVT GERRFARHYV HTGMIGXXXX XXXXXXXXXV DATA SEQUENCE LVSQLRAQGV DPSAIRLGLF SGHYREDRFW SNEVLDEANA RLARWRSATA DATA SEQUENCE LPEAPDATDV IARVRQYLAD DLDTPKALAA LDGWCTDALS YGGHDTESPR DATA SEQUENCE LVATTVDALL GVDL 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.347 175.328 0.032 0.000 0.993 -1 H CA 0.000 56.067 56.048 0.032 0.000 1.023 -1 H CB 0.000 29.779 29.762 0.029 0.000 1.292 0 M N -0.612 119.052 119.600 0.106 0.000 2.516 0 M HA 0.250 4.732 4.480 0.004 0.000 0.259 0 M C 0.849 177.190 176.300 0.068 0.000 1.146 0 M CA 0.507 55.855 55.300 0.080 0.000 1.122 0 M CB -0.011 32.627 32.600 0.063 0.000 1.341 0 M HN 0.367 nan 8.290 nan 0.000 0.478 1 M N 1.689 121.324 119.600 0.058 0.000 2.185 1 M HA 0.102 4.584 4.480 0.004 0.000 0.357 1 M C -0.201 176.183 176.300 0.140 0.000 1.260 1 M CA 0.090 55.435 55.300 0.076 0.000 1.124 1 M CB 0.808 33.413 32.600 0.008 0.000 1.600 1 M HN 0.134 nan 8.290 nan 0.000 0.467 2 Q N 2.352 122.240 119.800 0.146 0.000 2.332 2 Q HA 0.131 4.473 4.340 0.004 0.000 0.263 2 Q C 0.340 176.475 176.000 0.225 0.000 0.979 2 Q CA -0.228 55.658 55.803 0.139 0.000 0.885 2 Q CB 0.953 29.759 28.738 0.113 0.000 1.218 2 Q HN 0.884 nan 8.270 nan 0.000 0.405 3 S N 2.097 117.819 115.700 0.037 0.000 2.666 3 S HA 0.524 4.997 4.470 0.004 0.000 0.230 3 S C -0.446 174.159 174.600 0.007 0.000 1.146 3 S CA -0.606 57.456 58.200 -0.231 0.000 1.162 3 S CB 0.067 62.731 63.200 -0.895 0.000 1.085 3 S HN 0.714 nan 8.310 nan 0.000 0.514 4 W N 0.331 121.508 121.300 -0.205 0.000 3.017 4 W HA 0.783 5.446 4.660 0.004 0.000 0.341 4 W C -0.468 175.979 176.519 -0.120 0.000 1.180 4 W CA -0.717 56.538 57.345 -0.150 0.000 1.097 4 W CB 0.303 29.641 29.460 -0.202 0.000 1.468 4 W HN 0.726 nan 8.180 nan 0.000 0.584 5 S N 1.119 116.901 115.700 0.137 0.000 2.603 5 S HA 0.685 5.157 4.470 0.004 0.000 0.268 5 S C -0.053 174.580 174.600 0.054 0.000 1.317 5 S CA -0.336 57.887 58.200 0.039 0.000 1.012 5 S CB 0.926 64.155 63.200 0.048 0.000 0.926 5 S HN 1.088 nan 8.310 nan 0.000 0.539 6 A N 2.266 125.079 122.820 -0.011 0.000 2.303 6 A HA 0.758 5.080 4.320 0.004 0.000 0.317 6 A C -1.862 175.730 177.584 0.014 0.000 1.149 6 A CA -1.716 50.316 52.037 -0.009 0.000 0.822 6 A CB -0.362 18.604 19.000 -0.056 0.000 1.131 6 A HN 0.808 nan 8.150 nan 0.000 0.493 7 P HA 0.461 nan 4.420 nan 0.000 0.276 7 P C -0.227 177.075 177.300 0.003 0.000 1.252 7 P CA -0.225 62.884 63.100 0.015 0.000 0.802 7 P CB 0.854 32.565 31.700 0.019 0.000 1.035 8 A N 1.470 124.293 122.820 0.005 0.000 2.462 8 A HA 0.391 4.713 4.320 0.004 0.000 0.243 8 A C 0.261 177.845 177.584 0.001 0.000 1.076 8 A CA -0.279 51.760 52.037 0.003 0.000 0.773 8 A CB -0.618 18.385 19.000 0.006 0.000 1.010 8 A HN 0.478 nan 8.150 nan 0.000 0.493 9 I N 4.371 124.940 120.570 -0.003 0.000 2.420 9 I HA 0.294 4.467 4.170 0.004 0.000 0.282 9 I C -1.917 174.198 176.117 -0.003 0.000 1.019 9 I CA -1.710 59.587 61.300 -0.005 0.000 1.130 9 I CB 1.598 39.590 38.000 -0.013 0.000 1.262 9 I HN 0.544 nan 8.210 nan 0.000 0.454 10 P HA 0.257 nan 4.420 nan 0.000 0.274 10 P C -0.668 176.626 177.300 -0.010 0.000 1.246 10 P CA -0.317 62.779 63.100 -0.006 0.000 0.795 10 P CB 1.219 32.914 31.700 -0.008 0.000 1.006 11 V N 1.384 121.290 119.914 -0.012 0.000 2.398 11 V HA 0.226 4.348 4.120 0.004 0.000 0.286 11 V C 0.155 176.234 176.094 -0.025 0.000 1.026 11 V CA -0.667 61.624 62.300 -0.016 0.000 0.868 11 V CB 1.776 33.592 31.823 -0.012 0.000 0.982 11 V HN 0.253 nan 8.190 nan 0.000 0.443 12 V N 7.090 126.984 119.914 -0.032 0.000 2.370 12 V HA 0.369 4.491 4.120 0.004 0.000 0.283 12 V C -2.115 173.955 176.094 -0.041 0.000 1.023 12 V CA -1.876 60.398 62.300 -0.043 0.000 0.857 12 V CB 1.534 33.322 31.823 -0.058 0.000 0.985 12 V HN 0.769 nan 8.190 nan 0.000 0.443 13 P HA 0.372 nan 4.420 nan 0.000 0.265 13 P C 0.560 177.835 177.300 -0.041 0.000 1.187 13 P CA 1.460 64.539 63.100 -0.035 0.000 0.766 13 P CB 0.363 32.044 31.700 -0.032 0.000 0.820 14 G N 1.673 110.449 108.800 -0.039 0.000 2.548 14 G HA2 0.066 4.028 3.960 0.004 0.000 0.208 14 G HA3 0.066 4.028 3.960 0.004 0.000 0.208 14 G C -1.018 173.854 174.900 -0.047 0.000 1.308 14 G CA -0.198 44.878 45.100 -0.041 0.000 0.924 14 G HN 0.916 nan 8.290 nan 0.000 0.540 15 R N -1.548 118.923 120.500 -0.047 0.000 2.774 15 R HA 0.682 5.024 4.340 0.004 0.000 0.279 15 R C 0.328 176.602 176.300 -0.043 0.000 1.022 15 R CA -0.242 55.829 56.100 -0.049 0.000 0.855 15 R CB 0.331 30.596 30.300 -0.059 0.000 1.279 15 R HN 1.960 nan 8.270 nan 0.000 0.485 16 G N 0.428 109.205 108.800 -0.038 0.000 2.531 16 G HA2 0.639 4.601 3.960 0.004 0.000 0.281 16 G HA3 0.639 4.601 3.960 0.004 0.000 0.281 16 G C -2.303 172.585 174.900 -0.020 0.000 1.382 16 G CA -1.531 43.547 45.100 -0.035 0.000 1.045 16 G HN 0.471 nan 8.290 nan 0.000 0.533 17 P HA 0.342 nan 4.420 nan 0.000 0.274 17 P C -0.058 177.257 177.300 0.025 0.000 1.260 17 P CA -0.201 62.900 63.100 0.001 0.000 0.793 17 P CB 0.251 31.949 31.700 -0.003 0.000 1.048 18 A N 0.938 123.782 122.820 0.039 0.000 2.546 18 A HA 0.113 4.435 4.320 0.004 0.000 0.243 18 A C 0.104 177.731 177.584 0.072 0.000 1.063 18 A CA -0.086 51.991 52.037 0.067 0.000 0.757 18 A CB -0.886 18.152 19.000 0.063 0.000 0.991 18 A HN 0.584 nan 8.150 nan 0.000 0.503 19 L N 3.310 124.593 121.223 0.100 0.000 2.513 19 L HA 0.254 4.597 4.340 0.004 0.000 0.272 19 L C 0.472 177.378 176.870 0.061 0.000 1.187 19 L CA 1.016 55.901 54.840 0.075 0.000 0.895 19 L CB -0.005 42.110 42.059 0.094 0.000 1.147 19 L HN 0.708 nan 8.230 nan 0.000 0.483 20 R N 6.046 126.582 120.500 0.061 0.000 2.494 20 R HA 0.728 5.070 4.340 0.004 0.000 0.305 20 R C -1.282 175.087 176.300 0.115 0.000 0.959 20 R CA -0.781 55.374 56.100 0.092 0.000 0.864 20 R CB 1.498 31.868 30.300 0.117 0.000 1.159 20 R HN 0.612 nan 8.270 nan 0.000 0.446 21 L N 2.330 123.646 121.223 0.155 0.000 2.371 21 L HA 0.476 4.819 4.340 0.004 0.000 0.262 21 L C -0.621 176.531 176.870 0.469 0.000 1.006 21 L CA -1.107 53.890 54.840 0.262 0.000 0.818 21 L CB 1.787 43.905 42.059 0.099 0.000 1.354 21 L HN 0.468 nan 8.230 nan 0.000 0.415 22 F N 1.971 122.126 119.950 0.341 0.000 2.543 22 F HA 0.081 4.611 4.527 0.005 0.000 0.375 22 F C 0.344 176.327 175.800 0.305 0.000 1.075 22 F CA -0.104 58.066 58.000 0.284 0.000 1.225 22 F CB 0.435 39.582 39.000 0.245 0.000 1.099 22 F HN 0.389 nan 8.300 nan 0.000 0.561 23 D N 3.944 124.134 120.400 -0.351 0.000 2.329 23 D HA 0.191 4.833 4.640 0.004 0.000 0.232 23 D C 0.634 176.680 176.300 -0.424 0.000 1.088 23 D CA -0.188 53.621 54.000 -0.320 0.000 0.835 23 D CB 1.624 42.076 40.800 -0.581 0.000 1.078 23 D HN 0.513 nan 8.370 nan 0.000 0.495 24 S N 2.478 118.195 115.700 0.028 0.000 2.400 24 S HA -0.179 4.294 4.470 0.004 0.000 0.232 24 S C 1.853 176.437 174.600 -0.026 0.000 1.025 24 S CA 1.224 59.509 58.200 0.142 0.000 0.993 24 S CB -0.107 63.366 63.200 0.455 0.000 0.808 24 S HN 0.681 nan 8.310 nan 0.000 0.478 25 A N 1.976 124.790 122.820 -0.011 0.000 1.855 25 A HA -0.105 4.218 4.320 0.004 0.000 0.215 25 A C 1.758 179.323 177.584 -0.032 0.000 1.191 25 A CA 1.563 53.578 52.037 -0.036 0.000 0.613 25 A CB -0.591 18.494 19.000 0.142 0.000 0.829 25 A HN 0.338 nan 8.150 nan 0.000 0.442 26 D N -1.266 119.083 120.400 -0.086 0.000 2.323 26 D HA 0.068 4.710 4.640 0.004 0.000 0.209 26 D C 0.293 176.495 176.300 -0.163 0.000 0.973 26 D CA 0.398 54.334 54.000 -0.106 0.000 0.874 26 D CB -0.108 40.612 40.800 -0.133 0.000 0.930 26 D HN 0.391 nan 8.370 nan 0.000 0.521 27 R N -0.043 120.270 120.500 -0.311 0.000 3.531 27 R HA -0.200 4.142 4.340 0.004 0.000 0.280 27 R C -0.246 175.875 176.300 -0.300 0.000 1.130 27 R CA 0.662 56.579 56.100 -0.305 0.000 0.757 27 R CB -2.225 28.086 30.300 0.018 0.000 1.218 27 R HN 0.450 nan 8.270 nan 0.000 0.454 28 Q N -2.094 117.373 119.800 -0.555 0.000 2.482 28 Q HA 0.600 4.942 4.340 0.004 0.000 0.286 28 Q C -0.981 174.934 176.000 -0.143 0.000 1.007 28 Q CA -1.254 54.446 55.803 -0.172 0.000 0.801 28 Q CB 1.857 30.569 28.738 -0.044 0.000 1.455 28 Q HN -0.025 nan 8.270 nan 0.000 0.398 29 V N 2.501 122.514 119.914 0.165 0.000 2.455 29 V HA 0.465 4.587 4.120 0.004 0.000 0.273 29 V C -0.051 176.137 176.094 0.156 0.000 1.045 29 V CA 0.094 62.533 62.300 0.232 0.000 0.976 29 V CB -0.059 31.930 31.823 0.278 0.000 0.993 29 V HN 0.815 nan 8.190 nan 0.000 0.475 30 R N 4.352 124.971 120.500 0.197 0.000 2.764 30 R HA 0.637 4.979 4.340 0.004 0.000 0.270 30 R C -3.288 173.146 176.300 0.223 0.000 1.014 30 R CA -2.267 53.934 56.100 0.170 0.000 0.904 30 R CB 1.313 31.678 30.300 0.108 0.000 1.236 30 R HN 0.282 nan 8.270 nan 0.000 0.466 31 P HA -0.025 nan 4.420 nan 0.000 0.266 31 P C 0.640 178.017 177.300 0.129 0.000 1.195 31 P CA -0.311 62.858 63.100 0.115 0.000 0.768 31 P CB 0.766 32.517 31.700 0.085 0.000 0.838 32 V N 1.716 121.628 119.914 -0.004 0.000 2.379 32 V HA -0.154 3.968 4.120 0.004 0.000 0.245 32 V C 0.669 176.779 176.094 0.026 0.000 1.044 32 V CA 1.777 64.013 62.300 -0.106 0.000 1.036 32 V CB -1.661 30.099 31.823 -0.106 0.000 0.664 32 V HN 0.775 nan 8.190 nan 0.000 0.453 33 T N 1.236 115.806 114.554 0.027 0.000 3.357 33 T HA -0.116 4.236 4.350 0.004 0.000 0.422 33 T C -1.851 172.787 174.700 -0.103 0.000 0.768 33 T CA 0.337 62.425 62.100 -0.020 0.000 2.153 33 T CB -1.585 67.284 68.868 0.002 0.000 1.688 33 T HN 0.515 nan 8.240 nan 0.000 0.659 34 P HA 0.408 nan 4.420 nan 0.000 0.272 34 P C 0.987 178.067 177.300 -0.366 0.000 1.240 34 P CA -0.235 62.646 63.100 -0.365 0.000 0.791 34 P CB 0.536 31.779 31.700 -0.760 0.000 0.978 35 G N 0.755 109.358 108.800 -0.329 0.000 2.553 35 G HA2 0.235 4.197 3.960 0.004 0.000 0.278 35 G HA3 0.235 4.197 3.960 0.004 0.000 0.278 35 G C -1.523 173.203 174.900 -0.289 0.000 1.349 35 G CA -0.922 44.028 45.100 -0.250 0.000 1.037 35 G HN 0.284 nan 8.290 nan 0.000 0.508 36 P HA -0.029 nan 4.420 nan 0.000 0.216 36 P C 0.814 177.989 177.300 -0.208 0.000 1.154 36 P CA 1.153 64.147 63.100 -0.176 0.000 0.865 36 P CB 0.019 31.648 31.700 -0.119 0.000 0.789 37 T N 0.119 114.541 114.554 -0.220 0.000 2.794 37 T HA 0.577 4.929 4.350 0.004 0.000 0.280 37 T C -0.116 174.359 174.700 -0.374 0.000 0.987 37 T CA -0.590 61.360 62.100 -0.251 0.000 0.993 37 T CB 1.355 70.114 68.868 -0.182 0.000 0.939 37 T HN -0.048 nan 8.240 nan 0.000 0.449 38 A N 3.557 126.044 122.820 -0.554 0.000 2.396 38 A HA 0.539 4.861 4.320 0.004 0.000 0.279 38 A C 0.813 178.050 177.584 -0.577 0.000 1.165 38 A CA -0.547 50.933 52.037 -0.929 0.000 0.824 38 A CB -0.351 17.559 19.000 -1.816 0.000 1.100 38 A HN 0.831 nan 8.150 nan 0.000 0.516 39 T N 0.898 115.257 114.554 -0.326 0.000 2.823 39 T HA 0.685 5.037 4.350 0.004 0.000 0.279 39 T C -0.450 174.346 174.700 0.160 0.000 0.998 39 T CA -0.583 61.489 62.100 -0.046 0.000 0.994 39 T CB 1.252 70.077 68.868 -0.071 0.000 0.960 39 T HN 0.762 nan 8.240 nan 0.000 0.448 40 M N 3.709 123.449 119.600 0.234 0.000 2.324 40 M HA 0.537 5.020 4.480 0.004 0.000 0.288 40 M C -2.355 174.099 176.300 0.258 0.000 1.097 40 M CA -0.966 54.463 55.300 0.215 0.000 0.928 40 M CB 2.258 34.951 32.600 0.155 0.000 1.648 40 M HN 0.905 nan 8.290 nan 0.000 0.460 41 Y N 4.700 125.017 120.300 0.029 0.000 2.328 41 Y HA 0.714 5.267 4.550 0.004 0.000 0.336 41 Y C -1.761 174.144 175.900 0.008 0.000 0.960 41 Y CA -0.558 57.580 58.100 0.062 0.000 1.134 41 Y CB 1.418 39.882 38.460 0.007 0.000 1.166 41 Y HN 0.456 nan 8.280 nan 0.000 0.464 42 V N 5.589 125.373 119.914 -0.217 0.000 2.540 42 V HA 0.223 4.345 4.120 0.004 0.000 0.302 42 V C -0.465 175.576 176.094 -0.088 0.000 1.035 42 V CA -1.174 61.042 62.300 -0.141 0.000 0.873 42 V CB 1.362 33.167 31.823 -0.029 0.000 0.992 42 V HN 0.932 nan 8.190 nan 0.000 0.428 43 C N 5.017 124.433 119.300 0.192 0.000 2.638 43 C HA 0.444 4.906 4.460 0.004 0.000 0.410 43 C C 1.453 176.659 174.990 0.360 0.000 1.404 43 C CA 0.076 59.303 59.018 0.348 0.000 1.651 43 C CB -0.941 27.143 27.740 0.573 0.000 2.495 43 C HN 1.078 nan 8.230 nan 0.000 0.606 44 G N 3.326 112.269 108.800 0.238 0.000 2.553 44 G HA2 0.522 4.484 3.960 0.004 0.000 0.278 44 G HA3 0.522 4.484 3.960 0.004 0.000 0.278 44 G C -0.022 174.912 174.900 0.055 0.000 1.349 44 G CA -0.722 44.466 45.100 0.146 0.000 1.037 44 G HN 0.941 nan 8.290 nan 0.000 0.508 45 I N -2.689 117.721 120.570 -0.266 0.000 2.662 45 I HA 0.460 4.632 4.170 0.004 0.000 0.291 45 I C -0.251 175.719 176.117 -0.245 0.000 1.046 45 I CA -0.476 60.596 61.300 -0.380 0.000 1.361 45 I CB 1.269 38.765 38.000 -0.840 0.000 1.429 45 I HN 0.160 nan 8.210 nan 0.000 0.558 46 T N 5.775 120.204 114.554 -0.208 0.000 2.738 46 T HA 0.324 4.677 4.350 0.004 0.000 0.298 46 T C -2.158 172.424 174.700 -0.196 0.000 0.962 46 T CA -0.920 61.093 62.100 -0.146 0.000 0.972 46 T CB 0.707 69.537 68.868 -0.064 0.000 0.928 46 T HN 0.548 nan 8.240 nan 0.000 0.474 47 P HA 0.161 nan 4.420 nan 0.000 0.220 47 P C -0.155 177.126 177.300 -0.032 0.000 1.806 47 P CA -0.356 62.654 63.100 -0.149 0.000 0.976 47 P CB -0.620 31.024 31.700 -0.093 0.000 1.952 48 Y N -0.059 120.214 120.300 -0.046 0.000 2.442 48 Y HA 0.311 4.863 4.550 0.004 0.000 0.250 48 Y C 0.115 176.027 175.900 0.021 0.000 1.113 48 Y CA -0.463 57.631 58.100 -0.010 0.000 1.273 48 Y CB 0.229 38.672 38.460 -0.028 0.000 1.138 48 Y HN 0.068 nan 8.280 nan 0.000 0.522 49 D N -0.268 119.962 120.400 -0.284 0.000 3.435 49 D HA 0.522 5.165 4.640 0.004 0.000 0.352 49 D C -0.099 176.133 176.300 -0.113 0.000 1.460 49 D CA -0.166 53.760 54.000 -0.123 0.000 0.935 49 D CB 0.747 41.510 40.800 -0.063 0.000 1.468 49 D HN 0.729 nan 8.370 nan 0.000 0.573 50 A N -1.360 121.475 122.820 0.025 0.000 6.272 50 A HA 0.174 4.496 4.320 0.004 0.000 0.215 50 A C -0.111 177.517 177.584 0.073 0.000 2.432 50 A CA 0.229 52.342 52.037 0.127 0.000 0.689 50 A CB -2.483 16.625 19.000 0.181 0.000 0.809 50 A HN 1.140 nan 8.150 nan 0.000 0.342 51 T N 1.824 116.433 114.554 0.092 0.000 2.752 51 T HA 0.530 4.882 4.350 0.004 0.000 0.295 51 T C 0.310 175.090 174.700 0.132 0.000 0.923 51 T CA 0.944 63.146 62.100 0.171 0.000 1.112 51 T CB -0.218 68.736 68.868 0.144 0.000 0.884 51 T HN 1.297 nan 8.240 nan 0.000 0.525 52 H N 1.475 120.665 119.070 0.199 0.000 2.505 52 H HA 0.457 5.015 4.556 0.003 0.000 0.358 52 H C 0.965 176.227 175.328 -0.111 0.000 1.304 52 H CA -1.271 54.737 56.048 -0.067 0.000 1.393 52 H CB 0.432 30.088 29.762 -0.176 0.000 1.591 52 H HN 0.398 nan 8.280 nan 0.000 0.595 53 L N 0.391 121.631 121.223 0.029 0.000 2.291 53 L HA 0.008 4.350 4.340 0.004 0.000 0.214 53 L C 2.479 179.346 176.870 -0.005 0.000 1.120 53 L CA 0.966 55.726 54.840 -0.134 0.000 0.799 53 L CB -0.742 41.081 42.059 -0.395 0.000 0.925 53 L HN 1.003 nan 8.230 nan 0.000 0.446 54 G N -0.286 108.646 108.800 0.220 0.000 2.679 54 G HA2 -0.329 3.634 3.960 0.004 0.000 0.217 54 G HA3 -0.329 3.634 3.960 0.004 0.000 0.217 54 G C 1.225 176.109 174.900 -0.027 0.000 1.267 54 G CA 0.914 46.111 45.100 0.161 0.000 0.799 54 G HN 0.312 nan 8.290 nan 0.000 0.606 55 H N 1.060 119.974 119.070 -0.261 0.000 2.272 55 H HA -0.230 4.329 4.556 0.004 0.000 0.289 55 H C 2.966 178.305 175.328 0.018 0.000 1.100 55 H CA 1.888 57.844 56.048 -0.152 0.000 1.209 55 H CB -1.184 28.476 29.762 -0.171 0.000 1.348 55 H HN 0.396 nan 8.280 nan 0.000 0.481 56 A N 1.101 124.004 122.820 0.138 0.000 1.883 56 A HA -0.125 4.197 4.320 0.004 0.000 0.217 56 A C 2.764 180.371 177.584 0.039 0.000 1.186 56 A CA 2.425 54.516 52.037 0.089 0.000 0.624 56 A CB -1.032 17.932 19.000 -0.059 0.000 0.822 56 A HN 0.511 nan 8.150 nan 0.000 0.444 57 A N -1.248 121.570 122.820 -0.004 0.000 1.902 57 A HA -0.090 4.232 4.320 0.004 0.000 0.217 57 A C 2.315 179.914 177.584 0.025 0.000 1.181 57 A CA 2.338 54.377 52.037 0.004 0.000 0.623 57 A CB -1.250 17.766 19.000 0.027 0.000 0.818 57 A HN 0.440 nan 8.150 nan 0.000 0.443 58 T N -1.059 113.486 114.554 -0.015 0.000 2.708 58 T HA -0.137 4.215 4.350 0.004 0.000 0.266 58 T C 1.710 176.406 174.700 -0.006 0.000 1.037 58 T CA 1.868 63.939 62.100 -0.049 0.000 1.146 58 T CB -0.451 68.329 68.868 -0.146 0.000 0.865 58 T HN 0.574 nan 8.240 nan 0.000 0.435 59 Y N 1.080 121.563 120.300 0.306 0.000 2.373 59 Y HA 0.153 4.706 4.550 0.004 0.000 0.293 59 Y C 2.119 178.162 175.900 0.239 0.000 1.129 59 Y CA 0.082 58.388 58.100 0.344 0.000 1.226 59 Y CB -0.747 37.904 38.460 0.318 0.000 1.000 59 Y HN 0.149 nan 8.280 nan 0.000 0.549 60 L N -1.046 120.315 121.223 0.230 0.000 2.093 60 L HA -0.201 4.142 4.340 0.004 0.000 0.208 60 L C 2.291 179.290 176.870 0.214 0.000 1.085 60 L CA 1.553 56.506 54.840 0.188 0.000 0.755 60 L CB -0.843 41.219 42.059 0.006 0.000 0.904 60 L HN 0.166 nan 8.230 nan 0.000 0.435 61 T N -0.217 114.363 114.554 0.042 0.000 2.684 61 T HA -0.172 4.180 4.350 0.004 0.000 0.267 61 T C 1.533 175.936 174.700 -0.496 0.000 1.036 61 T CA 1.595 63.522 62.100 -0.288 0.000 1.148 61 T CB -0.308 68.233 68.868 -0.545 0.000 0.863 61 T HN 0.125 nan 8.240 nan 0.000 0.436 62 F N 1.206 121.131 119.950 -0.041 0.000 2.325 62 F HA 0.090 4.620 4.527 0.005 0.000 0.299 62 F C 2.178 177.896 175.800 -0.136 0.000 1.090 62 F CA 0.252 58.165 58.000 -0.144 0.000 1.392 62 F CB -0.560 38.384 39.000 -0.094 0.000 1.053 62 F HN 0.113 nan 8.300 nan 0.000 0.521 63 D N 0.358 120.844 120.400 0.144 0.000 2.117 63 D HA -0.182 4.460 4.640 0.004 0.000 0.197 63 D C 2.190 178.506 176.300 0.028 0.000 0.987 63 D CA 0.852 54.933 54.000 0.135 0.000 0.829 63 D CB -0.119 40.798 40.800 0.195 0.000 0.961 63 D HN 0.134 nan 8.370 nan 0.000 0.460 64 L N -0.100 121.096 121.223 -0.045 0.000 2.017 64 L HA -0.111 4.231 4.340 0.004 0.000 0.208 64 L C 2.259 178.991 176.870 -0.230 0.000 1.073 64 L CA 1.381 56.123 54.840 -0.164 0.000 0.745 64 L CB -0.677 41.193 42.059 -0.314 0.000 0.894 64 L HN 0.006 nan 8.230 nan 0.000 0.432 65 V N -0.563 119.150 119.914 -0.335 0.000 2.287 65 V HA -0.382 3.740 4.120 0.004 0.000 0.248 65 V C 2.496 178.293 176.094 -0.495 0.000 1.053 65 V CA 2.201 64.183 62.300 -0.531 0.000 1.027 65 V CB -0.993 30.434 31.823 -0.661 0.000 0.646 65 V HN 0.694 nan 8.190 nan 0.000 0.447 66 H N 0.084 118.922 119.070 -0.387 0.000 2.319 66 H HA -0.197 4.362 4.556 0.004 0.000 0.297 66 H C 2.675 178.001 175.328 -0.003 0.000 1.097 66 H CA 1.936 57.898 56.048 -0.143 0.000 1.285 66 H CB 0.148 29.843 29.762 -0.111 0.000 1.368 66 H HN 0.279 nan 8.280 nan 0.000 0.495 67 R N -0.019 120.518 120.500 0.060 0.000 2.096 67 R HA -0.102 4.240 4.340 0.004 0.000 0.235 67 R C 2.570 178.890 176.300 0.033 0.000 1.127 67 R CA 1.250 57.358 56.100 0.013 0.000 0.968 67 R CB -0.080 30.203 30.300 -0.027 0.000 0.861 67 R HN 0.365 nan 8.270 nan 0.000 0.440 68 L N -1.061 120.152 121.223 -0.017 0.000 2.093 68 L HA -0.161 4.181 4.340 0.004 0.000 0.208 68 L C 2.165 179.128 176.870 0.154 0.000 1.085 68 L CA 0.829 55.670 54.840 0.001 0.000 0.755 68 L CB -0.402 41.605 42.059 -0.086 0.000 0.904 68 L HN 0.289 nan 8.230 nan 0.000 0.435 69 W N 0.431 121.761 121.300 0.051 0.000 2.358 69 W HA -0.136 4.527 4.660 0.005 0.000 0.303 69 W C 2.374 178.917 176.519 0.040 0.000 1.208 69 W CA 0.799 58.207 57.345 0.105 0.000 1.274 69 W CB -0.865 28.695 29.460 0.167 0.000 1.138 69 W HN 0.117 nan 8.180 nan 0.000 0.515 70 L N -0.429 120.974 121.223 0.300 0.000 2.093 70 L HA -0.207 4.135 4.340 0.004 0.000 0.208 70 L C 2.152 179.054 176.870 0.055 0.000 1.085 70 L CA 1.709 56.647 54.840 0.163 0.000 0.755 70 L CB -0.974 41.171 42.059 0.144 0.000 0.904 70 L HN -0.120 nan 8.230 nan 0.000 0.435 71 D N 0.386 120.808 120.400 0.037 0.000 2.149 71 D HA -0.187 4.455 4.640 0.004 0.000 0.198 71 D C 2.055 178.321 176.300 -0.057 0.000 0.990 71 D CA 1.326 55.319 54.000 -0.012 0.000 0.839 71 D CB 0.177 40.969 40.800 -0.014 0.000 0.948 71 D HN 0.263 nan 8.370 nan 0.000 0.460 72 A N -1.006 121.752 122.820 -0.102 0.000 2.167 72 A HA 0.377 4.699 4.320 0.004 0.000 0.214 72 A C 1.900 179.276 177.584 -0.346 0.000 1.151 72 A CA 1.236 53.109 52.037 -0.274 0.000 0.735 72 A CB -0.427 18.286 19.000 -0.478 0.000 0.802 72 A HN 0.476 nan 8.150 nan 0.000 0.467 73 G N -1.371 107.311 108.800 -0.196 0.000 2.141 73 G HA2 -0.214 3.748 3.960 0.004 0.000 0.242 73 G HA3 -0.214 3.748 3.960 0.004 0.000 0.242 73 G C 0.033 174.899 174.900 -0.057 0.000 0.982 73 G CA 0.199 45.239 45.100 -0.101 0.000 0.662 73 G HN 0.655 nan 8.290 nan 0.000 0.527 74 H N 0.654 119.722 119.070 -0.004 0.000 2.690 74 H HA 0.417 4.975 4.556 0.004 0.000 0.365 74 H C 0.728 176.031 175.328 -0.042 0.000 1.142 74 H CA 0.757 56.760 56.048 -0.074 0.000 1.417 74 H CB 0.538 30.178 29.762 -0.203 0.000 1.446 74 H HN 0.119 nan 8.280 nan 0.000 0.599 75 T N 2.847 117.432 114.554 0.051 0.000 2.817 75 T HA 0.330 4.682 4.350 0.004 0.000 0.293 75 T C 0.221 174.873 174.700 -0.081 0.000 0.964 75 T CA -0.563 61.533 62.100 -0.007 0.000 1.085 75 T CB 0.500 69.339 68.868 -0.050 0.000 0.921 75 T HN 0.183 nan 8.240 nan 0.000 0.502 76 V N 3.801 123.691 119.914 -0.041 0.000 2.628 76 V HA 0.486 4.608 4.120 0.004 0.000 0.306 76 V C -0.128 175.768 176.094 -0.330 0.000 1.045 76 V CA -0.869 61.391 62.300 -0.067 0.000 0.905 76 V CB 1.879 33.833 31.823 0.218 0.000 0.997 76 V HN 0.808 nan 8.190 nan 0.000 0.436 77 Q N 3.182 122.851 119.800 -0.218 0.000 2.363 77 Q HA 0.385 4.727 4.340 0.004 0.000 0.265 77 Q C -2.119 173.975 176.000 0.157 0.000 1.032 77 Q CA -0.635 55.040 55.803 -0.214 0.000 0.746 77 Q CB 1.452 30.110 28.738 -0.133 0.000 1.237 77 Q HN 0.751 nan 8.270 nan 0.000 0.475 78 Y N 4.301 124.760 120.300 0.264 0.000 2.328 78 Y HA 0.504 5.056 4.550 0.004 0.000 0.337 78 Y C -1.603 174.371 175.900 0.123 0.000 0.966 78 Y CA -1.032 57.160 58.100 0.154 0.000 1.136 78 Y CB 1.098 39.574 38.460 0.026 0.000 1.170 78 Y HN 0.355 nan 8.280 nan 0.000 0.470 79 V N 6.970 126.947 119.914 0.105 0.000 2.555 79 V HA 0.496 4.618 4.120 0.004 0.000 0.302 79 V C -0.687 175.174 176.094 -0.387 0.000 1.038 79 V CA -0.755 61.487 62.300 -0.097 0.000 0.887 79 V CB 1.694 33.602 31.823 0.141 0.000 0.991 79 V HN 0.773 nan 8.190 nan 0.000 0.434 80 Q N 3.806 123.381 119.800 -0.374 0.000 2.345 80 Q HA 0.434 4.776 4.340 0.004 0.000 0.275 80 Q C -1.231 174.694 176.000 -0.124 0.000 1.063 80 Q CA -0.729 54.878 55.803 -0.327 0.000 0.819 80 Q CB 2.463 31.080 28.738 -0.202 0.000 1.356 80 Q HN 0.932 nan 8.270 nan 0.000 0.418 81 N N 0.968 119.580 118.700 -0.148 0.000 2.502 81 N HA 0.495 5.237 4.740 0.004 0.000 0.280 81 N C -1.068 174.332 175.510 -0.183 0.000 1.223 81 N CA -0.395 52.596 53.050 -0.097 0.000 0.966 81 N CB 1.420 39.968 38.487 0.102 0.000 1.203 81 N HN 0.266 nan 8.380 nan 0.000 0.565 82 V N 0.125 119.891 119.914 -0.246 0.000 2.531 82 V HA 0.274 4.397 4.120 0.004 0.000 0.301 82 V C -0.177 175.856 176.094 -0.103 0.000 1.034 82 V CA -0.764 61.405 62.300 -0.219 0.000 0.865 82 V CB 1.490 33.122 31.823 -0.319 0.000 0.995 82 V HN 0.753 nan 8.190 nan 0.000 0.424 83 T N 3.384 117.897 114.554 -0.068 0.000 3.688 83 T HA 0.085 4.438 4.350 0.004 0.000 0.307 83 T C 0.834 175.479 174.700 -0.093 0.000 1.382 83 T CA -0.196 61.871 62.100 -0.055 0.000 1.136 83 T CB -0.418 68.417 68.868 -0.055 0.000 1.207 83 T HN 0.885 nan 8.240 nan 0.000 0.854 84 D N 0.857 121.228 120.400 -0.049 0.000 2.340 84 D HA 0.002 4.645 4.640 0.004 0.000 0.220 84 D C 0.532 176.887 176.300 0.092 0.000 1.039 84 D CA -0.079 53.942 54.000 0.036 0.000 0.866 84 D CB 0.299 41.149 40.800 0.083 0.000 0.913 84 D HN 0.376 nan 8.370 nan 0.000 0.523 85 V N 0.181 120.027 119.914 -0.114 0.000 2.483 85 V HA 0.567 4.689 4.120 0.004 0.000 0.297 85 V C -1.955 173.798 176.094 -0.568 0.000 1.027 85 V CA -0.516 61.537 62.300 -0.411 0.000 0.855 85 V CB 1.877 33.524 31.823 -0.293 0.000 0.995 85 V HN 0.007 nan 8.190 nan 0.000 0.424 86 D N 3.247 123.075 120.400 -0.954 0.000 2.685 86 D HA 0.297 4.940 4.640 0.004 0.000 0.236 86 D C 0.262 175.989 176.300 -0.954 0.000 1.233 86 D CA -0.354 53.187 54.000 -0.765 0.000 0.760 86 D CB 2.389 42.874 40.800 -0.526 0.000 1.410 86 D HN 0.504 nan 8.370 nan 0.000 0.439 87 D N 1.114 121.173 120.400 -0.568 0.000 2.092 87 D HA -0.081 4.562 4.640 0.004 0.000 0.193 87 D C -0.975 175.135 176.300 -0.318 0.000 0.994 87 D CA 1.170 54.980 54.000 -0.317 0.000 0.828 87 D CB -0.730 39.954 40.800 -0.194 0.000 0.963 87 D HN 0.388 nan 8.370 nan 0.000 0.450 88 P HA -0.135 nan 4.420 nan 0.000 0.216 88 P C 1.931 178.912 177.300 -0.531 0.000 1.150 88 P CA 0.768 63.569 63.100 -0.497 0.000 0.843 88 P CB 0.011 31.374 31.700 -0.562 0.000 0.787 89 L N -1.148 119.840 121.223 -0.392 0.000 2.027 89 L HA -0.073 4.269 4.340 0.004 0.000 0.206 89 L C 2.388 179.209 176.870 -0.082 0.000 1.074 89 L CA 1.800 56.520 54.840 -0.199 0.000 0.745 89 L CB -1.502 40.445 42.059 -0.187 0.000 0.898 89 L HN -0.240 nan 8.230 nan 0.000 0.433 90 F N 0.585 120.458 119.950 -0.130 0.000 2.126 90 F HA -0.208 4.321 4.527 0.004 0.000 0.299 90 F C 2.509 178.256 175.800 -0.089 0.000 1.096 90 F CA 1.528 59.462 58.000 -0.110 0.000 1.255 90 F CB -1.110 37.773 39.000 -0.196 0.000 0.997 90 F HN 0.254 nan 8.300 nan 0.000 0.479 91 E N -0.487 119.734 120.200 0.035 0.000 2.072 91 E HA -0.226 4.126 4.350 0.004 0.000 0.191 91 E C 2.291 178.866 176.600 -0.042 0.000 0.985 91 E CA 1.082 57.461 56.400 -0.037 0.000 0.801 91 E CB -0.169 29.458 29.700 -0.121 0.000 0.750 91 E HN 0.070 nan 8.360 nan 0.000 0.452 92 R N 1.084 121.535 120.500 -0.082 0.000 2.092 92 R HA -0.033 4.309 4.340 0.004 0.000 0.231 92 R C 1.939 178.272 176.300 0.055 0.000 1.119 92 R CA 1.498 57.585 56.100 -0.021 0.000 0.970 92 R CB -0.564 29.737 30.300 0.001 0.000 0.864 92 R HN 0.145 nan 8.270 nan 0.000 0.440 93 A N 0.291 123.170 122.820 0.099 0.000 1.969 93 A HA -0.113 4.209 4.320 0.004 0.000 0.218 93 A C 1.924 179.568 177.584 0.100 0.000 1.169 93 A CA 1.535 53.654 52.037 0.136 0.000 0.635 93 A CB -0.372 18.775 19.000 0.244 0.000 0.810 93 A HN 0.504 nan 8.150 nan 0.000 0.445 94 E N -0.857 119.390 120.200 0.079 0.000 2.107 94 E HA -0.128 4.225 4.350 0.004 0.000 0.191 94 E C 2.301 178.917 176.600 0.026 0.000 0.982 94 E CA 0.681 57.108 56.400 0.043 0.000 0.809 94 E CB -0.107 29.607 29.700 0.023 0.000 0.756 94 E HN 0.567 nan 8.360 nan 0.000 0.459 95 R N 1.008 121.521 120.500 0.022 0.000 2.075 95 R HA -0.153 4.189 4.340 0.004 0.000 0.230 95 R C 1.447 177.762 176.300 0.025 0.000 1.140 95 R CA 1.877 57.986 56.100 0.016 0.000 0.928 95 R CB -0.039 30.266 30.300 0.009 0.000 0.834 95 R HN 0.052 nan 8.270 nan 0.000 0.429 96 D N -0.800 119.622 120.400 0.037 0.000 2.350 96 D HA 0.004 4.646 4.640 0.004 0.000 0.216 96 D C 0.677 176.998 176.300 0.034 0.000 0.968 96 D CA 1.297 55.320 54.000 0.039 0.000 0.894 96 D CB -0.068 40.764 40.800 0.052 0.000 0.909 96 D HN 0.606 nan 8.370 nan 0.000 0.520 97 G N 1.266 110.086 108.800 0.035 0.000 2.289 97 G HA2 -0.269 3.693 3.960 0.004 0.000 0.280 97 G HA3 -0.269 3.693 3.960 0.004 0.000 0.280 97 G C -0.023 174.896 174.900 0.031 0.000 1.089 97 G CA 0.396 45.513 45.100 0.029 0.000 0.939 97 G HN 0.439 nan 8.290 nan 0.000 0.499 98 I N -0.958 119.640 120.570 0.047 0.000 2.894 98 I HA 0.485 4.657 4.170 0.004 0.000 0.302 98 I C -0.588 175.567 176.117 0.063 0.000 1.188 98 I CA -1.283 60.044 61.300 0.044 0.000 1.014 98 I CB 1.757 39.785 38.000 0.047 0.000 1.242 98 I HN 0.105 nan 8.210 nan 0.000 0.430 99 D N 6.160 126.575 120.400 0.026 0.000 2.424 99 D HA -0.041 4.601 4.640 0.004 0.000 0.244 99 D C 1.010 177.333 176.300 0.038 0.000 1.134 99 D CA -0.114 53.886 54.000 0.000 0.000 0.881 99 D CB 0.868 41.602 40.800 -0.110 0.000 1.191 99 D HN 0.663 nan 8.370 nan 0.000 0.445 100 W N 5.331 126.689 121.300 0.096 0.000 2.350 100 W HA -0.170 4.492 4.660 0.003 0.000 0.289 100 W C 1.309 177.885 176.519 0.095 0.000 1.215 100 W CA 0.113 57.539 57.345 0.136 0.000 1.236 100 W CB -0.718 28.921 29.460 0.298 0.000 1.130 100 W HN 0.408 nan 8.180 nan 0.000 0.541 101 R N 0.581 120.683 120.500 -0.663 0.000 2.075 101 R HA -0.070 4.272 4.340 0.004 0.000 0.232 101 R C 2.540 178.712 176.300 -0.213 0.000 1.126 101 R CA 2.385 58.131 56.100 -0.591 0.000 0.963 101 R CB -0.897 28.924 30.300 -0.797 0.000 0.858 101 R HN 0.070 nan 8.270 nan 0.000 0.435 102 T N 1.934 116.388 114.554 -0.168 0.000 2.708 102 T HA -0.131 4.221 4.350 0.004 0.000 0.266 102 T C 1.735 176.428 174.700 -0.012 0.000 1.037 102 T CA 1.149 63.206 62.100 -0.072 0.000 1.146 102 T CB -0.250 68.583 68.868 -0.059 0.000 0.865 102 T HN 0.075 nan 8.240 nan 0.000 0.435 103 L N 1.601 122.840 121.223 0.028 0.000 2.012 103 L HA 0.059 4.401 4.340 0.004 0.000 0.210 103 L C 2.560 179.469 176.870 0.065 0.000 1.073 103 L CA 2.202 57.082 54.840 0.067 0.000 0.748 103 L CB -1.261 40.870 42.059 0.119 0.000 0.891 103 L HN 0.286 nan 8.230 nan 0.000 0.431 104 G N -1.323 107.525 108.800 0.080 0.000 2.418 104 G HA2 -0.272 3.690 3.960 0.004 0.000 0.217 104 G HA3 -0.272 3.690 3.960 0.004 0.000 0.217 104 G C 1.272 176.192 174.900 0.034 0.000 1.158 104 G CA 0.837 45.979 45.100 0.070 0.000 0.771 104 G HN 0.430 nan 8.290 nan 0.000 0.545 105 D N -0.195 120.215 120.400 0.016 0.000 2.117 105 D HA -0.074 4.569 4.640 0.004 0.000 0.197 105 D C 2.400 178.716 176.300 0.027 0.000 0.987 105 D CA 0.703 54.713 54.000 0.016 0.000 0.829 105 D CB -0.186 40.611 40.800 -0.005 0.000 0.961 105 D HN 0.337 nan 8.370 nan 0.000 0.460 106 R N 0.642 121.155 120.500 0.022 0.000 2.073 106 R HA -0.086 4.256 4.340 0.004 0.000 0.229 106 R C 1.698 178.015 176.300 0.029 0.000 1.120 106 R CA 1.010 57.124 56.100 0.024 0.000 0.967 106 R CB 0.166 30.478 30.300 0.020 0.000 0.862 106 R HN 0.041 nan 8.270 nan 0.000 0.436 107 E N -0.109 120.107 120.200 0.027 0.000 2.152 107 E HA -0.084 4.268 4.350 0.004 0.000 0.192 107 E C 1.903 178.522 176.600 0.032 0.000 0.983 107 E CA 1.427 57.837 56.400 0.016 0.000 0.818 107 E CB -0.155 29.539 29.700 -0.010 0.000 0.758 107 E HN 0.378 nan 8.360 nan 0.000 0.467 108 T N 1.549 116.128 114.554 0.042 0.000 2.746 108 T HA -0.194 4.158 4.350 0.004 0.000 0.267 108 T C 1.905 176.701 174.700 0.161 0.000 1.039 108 T CA 1.587 63.752 62.100 0.108 0.000 1.142 108 T CB -0.133 68.794 68.868 0.098 0.000 0.866 108 T HN 0.041 nan 8.240 nan 0.000 0.444 109 Q N 0.787 120.647 119.800 0.099 0.000 2.084 109 Q HA -0.050 4.293 4.340 0.004 0.000 0.202 109 Q C 2.114 178.136 176.000 0.038 0.000 0.978 109 Q CA 1.222 57.070 55.803 0.075 0.000 0.844 109 Q CB -0.783 27.984 28.738 0.050 0.000 0.898 109 Q HN 0.418 nan 8.270 nan 0.000 0.426 110 L N -0.277 120.966 121.223 0.033 0.000 2.046 110 L HA -0.086 4.256 4.340 0.004 0.000 0.208 110 L C 2.042 178.899 176.870 -0.021 0.000 1.077 110 L CA 1.749 56.590 54.840 0.001 0.000 0.747 110 L CB -0.941 41.124 42.059 0.010 0.000 0.896 110 L HN 0.386 nan 8.230 nan 0.000 0.432 111 F N 0.523 120.384 119.950 -0.148 0.000 2.095 111 F HA -0.247 4.282 4.527 0.003 0.000 0.298 111 F C 2.566 178.133 175.800 -0.389 0.000 1.104 111 F CA 1.804 59.655 58.000 -0.249 0.000 1.232 111 F CB -0.335 38.532 39.000 -0.222 0.000 0.987 111 F HN 0.034 nan 8.300 nan 0.000 0.475 112 R N 0.218 120.558 120.500 -0.266 0.000 2.103 112 R HA -0.203 4.139 4.340 0.004 0.000 0.242 112 R C 2.111 178.136 176.300 -0.459 0.000 1.142 112 R CA 2.071 57.931 56.100 -0.400 0.000 0.960 112 R CB -0.595 29.718 30.300 0.022 0.000 0.858 112 R HN 0.441 nan 8.270 nan 0.000 0.439 113 E N 0.206 120.244 120.200 -0.270 0.000 2.106 113 E HA -0.150 4.202 4.350 0.004 0.000 0.192 113 E C 1.558 177.978 176.600 -0.300 0.000 0.984 113 E CA 1.050 57.319 56.400 -0.218 0.000 0.806 113 E CB 0.017 29.646 29.700 -0.118 0.000 0.750 113 E HN 0.306 nan 8.360 nan 0.000 0.458 114 D N 0.317 120.499 120.400 -0.363 0.000 2.117 114 D HA -0.122 4.521 4.640 0.004 0.000 0.198 114 D C 1.939 177.925 176.300 -0.524 0.000 0.982 114 D CA 0.938 54.718 54.000 -0.366 0.000 0.828 114 D CB -0.032 40.585 40.800 -0.305 0.000 0.967 114 D HN 0.128 nan 8.370 nan 0.000 0.464 115 M N 0.705 119.757 119.600 -0.914 0.000 2.117 115 M HA -0.061 4.422 4.480 0.004 0.000 0.262 115 M C 2.357 178.230 176.300 -0.711 0.000 1.065 115 M CA 0.763 55.406 55.300 -1.095 0.000 1.114 115 M CB -1.061 30.170 32.600 -2.282 0.000 1.361 115 M HN -0.058 nan 8.290 nan 0.000 0.408 116 A N 0.181 122.626 122.820 -0.624 0.000 1.898 116 A HA 0.032 4.354 4.320 0.004 0.000 0.216 116 A C 2.428 179.919 177.584 -0.155 0.000 1.181 116 A CA 1.995 53.899 52.037 -0.221 0.000 0.620 116 A CB -0.875 18.060 19.000 -0.109 0.000 0.819 116 A HN 0.475 nan 8.150 nan 0.000 0.442 117 A N -0.364 122.341 122.820 -0.191 0.000 1.933 117 A HA -0.001 4.322 4.320 0.004 0.000 0.218 117 A C 1.976 179.489 177.584 -0.118 0.000 1.175 117 A CA 1.393 53.352 52.037 -0.130 0.000 0.628 117 A CB -0.536 18.386 19.000 -0.131 0.000 0.814 117 A HN 0.462 nan 8.150 nan 0.000 0.444 118 L N -1.586 119.540 121.223 -0.162 0.000 2.610 118 L HA 0.046 4.388 4.340 0.004 0.000 0.232 118 L C 0.579 177.407 176.870 -0.070 0.000 1.149 118 L CA 0.182 54.946 54.840 -0.127 0.000 0.872 118 L CB -0.198 41.763 42.059 -0.164 0.000 0.992 118 L HN 0.405 nan 8.230 nan 0.000 0.447 119 R N -1.203 119.265 120.500 -0.054 0.000 3.531 119 R HA -0.132 4.210 4.340 0.004 0.000 0.280 119 R C -0.377 175.951 176.300 0.048 0.000 1.130 119 R CA -0.035 56.069 56.100 0.006 0.000 0.757 119 R CB -2.475 27.834 30.300 0.015 0.000 1.218 119 R HN 0.069 nan 8.270 nan 0.000 0.454 120 V N 2.208 122.157 119.914 0.060 0.000 2.530 120 V HA 0.155 4.277 4.120 0.004 0.000 0.282 120 V C 1.266 177.551 176.094 0.318 0.000 1.048 120 V CA -0.265 62.136 62.300 0.168 0.000 0.997 120 V CB 1.236 33.139 31.823 0.132 0.000 0.987 120 V HN 0.172 nan 8.190 nan 0.000 0.477 121 L N 8.556 129.893 121.223 0.191 0.000 2.455 121 L HA 0.229 4.571 4.340 0.004 0.000 0.272 121 L C -1.810 175.155 176.870 0.158 0.000 1.174 121 L CA -1.296 53.588 54.840 0.075 0.000 0.869 121 L CB 0.265 42.168 42.059 -0.261 0.000 1.130 121 L HN 0.445 nan 8.230 nan 0.000 0.474 122 P HA 0.212 nan 4.420 nan 0.000 0.274 122 P C -2.597 174.398 177.300 -0.508 0.000 1.237 122 P CA -1.522 61.029 63.100 -0.914 0.000 0.793 122 P CB -0.037 30.846 31.700 -1.361 0.000 0.977 123 P HA 0.113 nan 4.420 nan 0.000 0.274 123 P C 0.784 177.805 177.300 -0.466 0.000 1.246 123 P CA 0.006 62.719 63.100 -0.644 0.000 0.795 123 P CB 0.580 31.767 31.700 -0.855 0.000 1.006 124 H N -0.414 118.593 119.070 -0.104 0.000 2.470 124 H HA 0.060 4.619 4.556 0.004 0.000 0.289 124 H C -0.279 175.027 175.328 -0.037 0.000 1.033 124 H CA 1.100 57.141 56.048 -0.012 0.000 1.331 124 H CB 0.214 30.017 29.762 0.069 0.000 1.414 124 H HN 0.508 nan 8.280 nan 0.000 0.545 125 D N -0.237 120.140 120.400 -0.039 0.000 2.696 125 D HA 0.120 4.762 4.640 0.004 0.000 0.251 125 D C -1.361 174.872 176.300 -0.111 0.000 1.188 125 D CA -0.414 53.465 54.000 -0.202 0.000 0.876 125 D CB 1.635 42.324 40.800 -0.185 0.000 1.334 125 D HN 0.046 nan 8.370 nan 0.000 0.540 126 Y N 2.613 122.753 120.300 -0.267 0.000 2.388 126 Y HA 0.525 5.077 4.550 0.004 0.000 0.328 126 Y C -1.392 174.431 175.900 -0.127 0.000 0.963 126 Y CA -1.035 56.943 58.100 -0.202 0.000 1.240 126 Y CB 1.006 39.351 38.460 -0.192 0.000 1.118 126 Y HN 0.202 nan 8.280 nan 0.000 0.484 127 V N 5.823 125.595 119.914 -0.238 0.000 2.407 127 V HA 0.704 4.826 4.120 0.004 0.000 0.291 127 V C 0.078 176.046 176.094 -0.211 0.000 1.018 127 V CA -1.009 61.186 62.300 -0.175 0.000 0.842 127 V CB 1.115 32.902 31.823 -0.059 0.000 0.996 127 V HN 0.922 nan 8.190 nan 0.000 0.426 128 A N 3.602 126.309 122.820 -0.187 0.000 2.371 128 A HA 0.709 5.031 4.320 0.004 0.000 0.257 128 A C 1.529 179.068 177.584 -0.075 0.000 1.089 128 A CA 0.342 52.293 52.037 -0.143 0.000 0.794 128 A CB 0.817 19.759 19.000 -0.097 0.000 1.029 128 A HN 1.352 nan 8.150 nan 0.000 0.488 129 A N 1.494 124.278 122.820 -0.060 0.000 1.917 129 A HA -0.143 4.179 4.320 0.004 0.000 0.219 129 A C 2.165 179.668 177.584 -0.134 0.000 1.182 129 A CA 2.635 54.632 52.037 -0.067 0.000 0.633 129 A CB -1.412 17.548 19.000 -0.066 0.000 0.819 129 A HN 1.488 nan 8.150 nan 0.000 0.448 130 T N -3.105 111.395 114.554 -0.090 0.000 3.051 130 T HA -0.059 4.293 4.350 0.004 0.000 0.269 130 T C 0.808 175.471 174.700 -0.061 0.000 1.127 130 T CA 1.376 63.418 62.100 -0.098 0.000 1.107 130 T CB -0.227 68.752 68.868 0.186 0.000 0.898 130 T HN 0.349 nan 8.240 nan 0.000 0.517 131 D N 1.074 121.449 120.400 -0.041 0.000 2.349 131 D HA 0.375 5.017 4.640 0.004 0.000 0.214 131 D C 1.352 177.635 176.300 -0.030 0.000 1.063 131 D CA 0.320 54.312 54.000 -0.014 0.000 0.847 131 D CB 0.337 41.134 40.800 -0.005 0.000 0.933 131 D HN 0.599 nan 8.370 nan 0.000 0.513 132 A N 0.313 123.094 122.820 -0.066 0.000 2.589 132 A HA 0.174 4.496 4.320 0.004 0.000 0.283 132 A C 1.605 179.152 177.584 -0.061 0.000 1.187 132 A CA -0.247 51.765 52.037 -0.042 0.000 0.957 132 A CB 0.036 19.026 19.000 -0.017 0.000 1.175 132 A HN -0.014 nan 8.150 nan 0.000 0.532 133 I N 0.094 120.586 120.570 -0.129 0.000 2.226 133 I HA -0.240 3.932 4.170 0.004 0.000 0.245 133 I C 2.811 178.923 176.117 -0.009 0.000 1.100 133 I CA 1.782 63.005 61.300 -0.128 0.000 1.374 133 I CB -1.532 36.257 38.000 -0.351 0.000 1.057 133 I HN 0.398 nan 8.210 nan 0.000 0.413 134 A N 0.769 123.586 122.820 -0.005 0.000 1.933 134 A HA -0.209 4.114 4.320 0.004 0.000 0.218 134 A C 2.210 179.795 177.584 0.002 0.000 1.175 134 A CA 1.683 53.723 52.037 0.005 0.000 0.628 134 A CB -0.545 18.465 19.000 0.017 0.000 0.814 134 A HN 0.398 nan 8.150 nan 0.000 0.444 135 E N -0.486 119.718 120.200 0.006 0.000 2.106 135 E HA -0.082 4.270 4.350 0.004 0.000 0.192 135 E C 1.946 178.553 176.600 0.010 0.000 0.984 135 E CA 1.152 57.558 56.400 0.010 0.000 0.806 135 E CB -0.315 29.393 29.700 0.014 0.000 0.750 135 E HN 0.342 nan 8.360 nan 0.000 0.458 136 V N 0.211 120.139 119.914 0.023 0.000 2.295 136 V HA -0.231 3.891 4.120 0.004 0.000 0.246 136 V C 2.196 178.311 176.094 0.035 0.000 1.049 136 V CA 1.331 63.660 62.300 0.049 0.000 1.024 136 V CB -0.379 31.518 31.823 0.124 0.000 0.648 136 V HN 0.149 nan 8.190 nan 0.000 0.447 137 V N 0.045 119.957 119.914 -0.002 0.000 2.332 137 V HA -0.323 3.799 4.120 0.004 0.000 0.248 137 V C 2.461 178.566 176.094 0.018 0.000 1.055 137 V CA 2.452 64.713 62.300 -0.065 0.000 1.038 137 V CB -0.592 31.094 31.823 -0.229 0.000 0.651 137 V HN 0.701 nan 8.190 nan 0.000 0.450 138 E N -0.368 119.832 120.200 -0.001 0.000 2.077 138 E HA -0.291 4.061 4.350 0.004 0.000 0.193 138 E C 2.234 178.834 176.600 0.000 0.000 0.989 138 E CA 1.882 58.286 56.400 0.007 0.000 0.800 138 E CB -0.177 29.526 29.700 0.004 0.000 0.746 138 E HN 0.579 nan 8.360 nan 0.000 0.452 139 M N -0.046 119.547 119.600 -0.012 0.000 2.132 139 M HA -0.139 4.343 4.480 0.004 0.000 0.263 139 M C 2.024 178.284 176.300 -0.066 0.000 1.065 139 M CA 1.210 56.490 55.300 -0.032 0.000 1.122 139 M CB 0.160 32.735 32.600 -0.042 0.000 1.365 139 M HN 0.078 nan 8.290 nan 0.000 0.411 140 V N 0.615 120.474 119.914 -0.092 0.000 2.427 140 V HA -0.255 3.867 4.120 0.004 0.000 0.248 140 V C 1.985 177.929 176.094 -0.251 0.000 1.051 140 V CA 2.040 64.209 62.300 -0.218 0.000 1.048 140 V CB -0.896 30.730 31.823 -0.328 0.000 0.666 140 V HN 0.526 nan 8.190 nan 0.000 0.456 141 E N 0.156 120.298 120.200 -0.097 0.000 2.070 141 E HA -0.276 4.076 4.350 0.004 0.000 0.197 141 E C 2.299 178.869 176.600 -0.049 0.000 1.004 141 E CA 1.540 57.918 56.400 -0.036 0.000 0.805 141 E CB -0.177 29.561 29.700 0.063 0.000 0.744 141 E HN 0.587 nan 8.360 nan 0.000 0.451 142 K N 0.378 120.759 120.400 -0.032 0.000 2.097 142 K HA -0.094 4.229 4.320 0.004 0.000 0.205 142 K C 2.202 178.795 176.600 -0.012 0.000 1.050 142 K CA 0.842 57.121 56.287 -0.013 0.000 0.938 142 K CB -0.075 32.425 32.500 -0.000 0.000 0.718 142 K HN 0.101 nan 8.250 nan 0.000 0.442 143 L N 0.835 122.042 121.223 -0.028 0.000 2.093 143 L HA -0.166 4.176 4.340 0.004 0.000 0.208 143 L C 2.276 179.132 176.870 -0.024 0.000 1.085 143 L CA 0.932 55.777 54.840 0.007 0.000 0.755 143 L CB -0.370 41.704 42.059 0.026 0.000 0.904 143 L HN 0.161 nan 8.230 nan 0.000 0.435 144 L N -0.421 120.746 121.223 -0.092 0.000 2.046 144 L HA -0.185 4.158 4.340 0.004 0.000 0.208 144 L C 2.846 179.697 176.870 -0.032 0.000 1.077 144 L CA 1.172 55.960 54.840 -0.088 0.000 0.747 144 L CB -0.625 41.334 42.059 -0.167 0.000 0.896 144 L HN 0.240 nan 8.230 nan 0.000 0.432 145 A N -0.265 122.541 122.820 -0.024 0.000 1.969 145 A HA -0.186 4.136 4.320 0.004 0.000 0.218 145 A C 2.442 180.028 177.584 0.003 0.000 1.169 145 A CA 1.807 53.842 52.037 -0.005 0.000 0.635 145 A CB -0.547 18.453 19.000 -0.000 0.000 0.810 145 A HN 0.515 nan 8.150 nan 0.000 0.445 146 S N -2.109 113.596 115.700 0.007 0.000 2.527 146 S HA 0.350 4.822 4.470 0.004 0.000 0.222 146 S C 1.502 176.108 174.600 0.010 0.000 0.985 146 S CA 1.152 59.360 58.200 0.013 0.000 0.921 146 S CB -0.235 62.981 63.200 0.026 0.000 0.772 146 S HN 1.906 nan 8.310 nan 0.000 0.529 147 G N 0.678 109.483 108.800 0.009 0.000 2.176 147 G HA2 -0.251 3.711 3.960 0.004 0.000 0.253 147 G HA3 -0.251 3.711 3.960 0.004 0.000 0.253 147 G C 0.997 175.899 174.900 0.004 0.000 0.979 147 G CA 0.187 45.294 45.100 0.011 0.000 0.641 147 G HN 1.214 nan 8.290 nan 0.000 0.530 148 A N -0.447 122.372 122.820 -0.002 0.000 2.019 148 A HA 0.605 4.927 4.320 0.004 0.000 0.219 148 A C 1.647 179.188 177.584 -0.072 0.000 1.164 148 A CA 2.248 54.248 52.037 -0.063 0.000 0.644 148 A CB -0.183 18.845 19.000 0.047 0.000 0.805 148 A HN 2.157 nan 8.150 nan 0.000 0.449 149 A N -1.374 121.459 122.820 0.020 0.000 2.354 149 A HA 0.745 5.067 4.320 0.004 0.000 0.321 149 A C -0.588 177.043 177.584 0.079 0.000 1.125 149 A CA -0.518 51.522 52.037 0.006 0.000 0.799 149 A CB 0.768 19.731 19.000 -0.061 0.000 1.293 149 A HN 1.013 nan 8.150 nan 0.000 0.452 150 Y N -1.400 118.903 120.300 0.006 0.000 2.615 150 Y HA 0.780 5.332 4.550 0.004 0.000 0.341 150 Y C -1.075 174.860 175.900 0.058 0.000 1.089 150 Y CA -1.490 56.620 58.100 0.017 0.000 1.049 150 Y CB 0.958 39.434 38.460 0.026 0.000 1.296 150 Y HN 0.489 nan 8.280 nan 0.000 0.470 151 I N 2.932 123.619 120.570 0.194 0.000 2.331 151 I HA 0.324 4.496 4.170 0.004 0.000 0.292 151 I C -0.052 176.266 176.117 0.335 0.000 0.998 151 I CA -1.199 60.200 61.300 0.164 0.000 1.267 151 I CB 1.561 39.636 38.000 0.126 0.000 1.386 151 I HN 0.586 nan 8.210 nan 0.000 0.476 152 V N 6.725 126.848 119.914 0.349 0.000 2.843 152 V HA -0.013 4.109 4.120 0.004 0.000 0.305 152 V C 0.757 176.997 176.094 0.243 0.000 1.065 152 V CA 0.029 62.559 62.300 0.383 0.000 1.116 152 V CB 0.846 32.919 31.823 0.416 0.000 0.968 152 V HN 0.732 nan 8.190 nan 0.000 0.487 153 E N 4.581 124.892 120.200 0.185 0.000 1.842 153 E HA 0.140 4.492 4.350 0.004 0.000 0.278 153 E C -0.819 175.850 176.600 0.115 0.000 1.171 153 E CA 0.087 56.561 56.400 0.123 0.000 1.127 153 E CB -0.010 29.739 29.700 0.082 0.000 1.100 153 E HN 0.511 nan 8.360 nan 0.000 0.456 154 D N 1.066 121.543 120.400 0.129 0.000 2.323 154 D HA 0.188 4.830 4.640 0.004 0.000 0.242 154 D C 0.471 176.824 176.300 0.088 0.000 1.347 154 D CA -0.401 53.672 54.000 0.121 0.000 0.988 154 D CB 1.063 41.971 40.800 0.180 0.000 1.314 154 D HN 0.234 nan 8.370 nan 0.000 0.564 155 A N 3.275 126.121 122.820 0.043 0.000 1.933 155 A HA -0.164 4.158 4.320 0.004 0.000 0.218 155 A C 1.803 179.358 177.584 -0.048 0.000 1.175 155 A CA 1.632 53.676 52.037 0.012 0.000 0.628 155 A CB -0.216 18.785 19.000 0.001 0.000 0.814 155 A HN 0.625 nan 8.150 nan 0.000 0.444 156 E N -2.005 118.119 120.200 -0.128 0.000 2.112 156 E HA -0.109 4.244 4.350 0.004 0.000 0.190 156 E C -0.526 175.739 176.600 -0.560 0.000 0.979 156 E CA 0.639 56.807 56.400 -0.386 0.000 0.814 156 E CB 0.023 29.412 29.700 -0.518 0.000 0.762 156 E HN 0.626 nan 8.360 nan 0.000 0.460 157 Y N 0.352 120.692 120.300 0.066 0.000 2.662 157 Y HA 0.288 4.840 4.550 0.004 0.000 0.358 157 Y C -2.318 173.645 175.900 0.105 0.000 1.041 157 Y CA -2.962 55.182 58.100 0.074 0.000 1.184 157 Y CB 1.477 39.974 38.460 0.061 0.000 1.114 157 Y HN 0.035 nan 8.280 nan 0.000 0.650 158 P HA 0.060 nan 4.420 nan 0.000 0.230 158 P C -0.463 176.973 177.300 0.226 0.000 1.791 158 P CA 0.001 63.227 63.100 0.210 0.000 1.020 158 P CB 0.173 31.979 31.700 0.176 0.000 1.977 159 D N 0.781 121.307 120.400 0.209 0.000 2.423 159 D HA 0.060 4.702 4.640 0.004 0.000 0.238 159 D C 0.513 176.804 176.300 -0.015 0.000 1.142 159 D CA 0.298 54.345 54.000 0.078 0.000 0.884 159 D CB 1.215 42.021 40.800 0.010 0.000 1.199 159 D HN 0.037 nan 8.370 nan 0.000 0.438 160 V N 2.720 122.541 119.914 -0.156 0.000 2.435 160 V HA 0.281 4.403 4.120 0.004 0.000 0.290 160 V C -0.572 175.191 176.094 -0.552 0.000 1.030 160 V CA -0.607 61.542 62.300 -0.252 0.000 0.881 160 V CB 0.669 32.364 31.823 -0.214 0.000 0.983 160 V HN 0.368 nan 8.190 nan 0.000 0.445 161 Y N 3.131 123.168 120.300 -0.438 0.000 2.485 161 Y HA 0.568 5.120 4.550 0.004 0.000 0.345 161 Y C -0.408 175.296 175.900 -0.327 0.000 0.998 161 Y CA -0.877 56.972 58.100 -0.418 0.000 1.059 161 Y CB 2.028 40.106 38.460 -0.637 0.000 1.234 161 Y HN 0.616 nan 8.280 nan 0.000 0.461 162 F N 3.604 123.524 119.950 -0.050 0.000 2.410 162 F HA 0.501 5.030 4.527 0.004 0.000 0.349 162 F C 0.133 176.019 175.800 0.144 0.000 1.117 162 F CA -0.955 57.062 58.000 0.028 0.000 1.104 162 F CB 0.553 39.608 39.000 0.093 0.000 1.122 162 F HN 0.404 nan 8.300 nan 0.000 0.483 163 R N 4.865 125.132 120.500 -0.387 0.000 2.421 163 R HA 0.216 4.559 4.340 0.004 0.000 0.305 163 R C 1.120 177.117 176.300 -0.505 0.000 1.039 163 R CA 0.430 56.362 56.100 -0.279 0.000 1.003 163 R CB 0.661 30.821 30.300 -0.233 0.000 0.959 163 R HN 0.923 nan 8.270 nan 0.000 0.427 164 A N 3.289 125.953 122.820 -0.260 0.000 2.024 164 A HA -0.198 4.124 4.320 0.004 0.000 0.220 164 A C 1.245 178.467 177.584 -0.603 0.000 1.164 164 A CA 1.821 53.549 52.037 -0.516 0.000 0.643 164 A CB -0.235 18.513 19.000 -0.419 0.000 0.806 164 A HN 0.841 nan 8.150 nan 0.000 0.451 165 D N -0.825 119.375 120.400 -0.334 0.000 2.336 165 D HA 0.393 5.036 4.640 0.004 0.000 0.228 165 D C 1.207 177.400 176.300 -0.178 0.000 1.120 165 D CA 0.593 54.473 54.000 -0.200 0.000 0.839 165 D CB -0.309 40.422 40.800 -0.116 0.000 0.932 165 D HN 0.273 nan 8.370 nan 0.000 0.509 166 A N 0.516 123.148 122.820 -0.313 0.000 1.972 166 A HA 0.015 4.337 4.320 0.004 0.000 0.219 166 A C 1.431 178.994 177.584 -0.035 0.000 1.169 166 A CA 1.344 53.230 52.037 -0.252 0.000 0.635 166 A CB -0.702 17.946 19.000 -0.588 0.000 0.810 166 A HN 0.422 nan 8.150 nan 0.000 0.446 167 T N -4.491 110.100 114.554 0.061 0.000 2.797 167 T HA 0.661 5.013 4.350 0.004 0.000 0.279 167 T C 0.790 175.570 174.700 0.134 0.000 0.991 167 T CA -0.128 62.059 62.100 0.145 0.000 0.979 167 T CB 1.782 70.804 68.868 0.257 0.000 0.943 167 T HN 0.480 nan 8.240 nan 0.000 0.444 168 A N 2.551 125.426 122.820 0.091 0.000 1.972 168 A HA -0.088 4.234 4.320 0.004 0.000 0.219 168 A C 2.280 179.927 177.584 0.106 0.000 1.169 168 A CA 1.315 53.398 52.037 0.075 0.000 0.635 168 A CB -0.573 18.450 19.000 0.038 0.000 0.810 168 A HN 0.922 nan 8.150 nan 0.000 0.446 169 Q N -1.238 118.633 119.800 0.120 0.000 2.403 169 Q HA 0.049 4.391 4.340 0.004 0.000 0.203 169 Q C 0.252 176.405 176.000 0.255 0.000 0.932 169 Q CA -0.396 55.479 55.803 0.120 0.000 0.945 169 Q CB -0.767 27.950 28.738 -0.034 0.000 1.045 169 Q HN 0.442 nan 8.270 nan 0.000 0.511 170 F N 2.351 122.369 119.950 0.114 0.000 2.604 170 F HA 0.196 4.726 4.527 0.004 0.000 0.393 170 F C 1.375 177.191 175.800 0.027 0.000 1.043 170 F CA 2.305 60.350 58.000 0.076 0.000 1.227 170 F CB 0.203 39.229 39.000 0.043 0.000 1.016 170 F HN 0.396 nan 8.300 nan 0.000 0.556 171 G N 4.398 112.773 108.800 -0.708 0.000 2.201 171 G HA2 -0.388 3.575 3.960 0.004 0.000 0.212 171 G HA3 -0.388 3.575 3.960 0.004 0.000 0.212 171 G C 0.661 175.347 174.900 -0.356 0.000 0.994 171 G CA 0.247 44.998 45.100 -0.581 0.000 0.644 171 G HN 1.040 nan 8.290 nan 0.000 0.508 172 Y N 0.423 120.551 120.300 -0.287 0.000 2.352 172 Y HA 0.261 4.814 4.550 0.004 0.000 0.292 172 Y C 2.085 177.827 175.900 -0.264 0.000 1.136 172 Y CA 1.560 59.535 58.100 -0.208 0.000 1.227 172 Y CB -0.024 38.361 38.460 -0.126 0.000 0.991 172 Y HN 0.274 nan 8.280 nan 0.000 0.545 173 E N 1.241 120.718 120.200 -1.206 0.000 2.112 173 E HA -0.138 4.214 4.350 0.004 0.000 0.190 173 E C 1.974 178.168 176.600 -0.676 0.000 0.979 173 E CA 1.450 57.154 56.400 -1.160 0.000 0.814 173 E CB -0.056 28.779 29.700 -1.440 0.000 0.762 173 E HN 0.625 nan 8.360 nan 0.000 0.460 174 S N -1.424 113.878 115.700 -0.663 0.000 2.475 174 S HA 0.205 4.678 4.470 0.004 0.000 0.224 174 S C 1.692 175.879 174.600 -0.690 0.000 1.042 174 S CA 0.862 58.583 58.200 -0.800 0.000 0.935 174 S CB 0.290 62.846 63.200 -1.073 0.000 0.801 174 S HN 0.377 nan 8.310 nan 0.000 0.509 175 G N 0.440 108.977 108.800 -0.439 0.000 2.168 175 G HA2 -0.251 3.711 3.960 0.004 0.000 0.263 175 G HA3 -0.251 3.711 3.960 0.004 0.000 0.263 175 G C -0.214 174.647 174.900 -0.066 0.000 0.977 175 G CA 0.479 45.460 45.100 -0.199 0.000 0.659 175 G HN 0.518 nan 8.290 nan 0.000 0.533 176 Y N 2.391 122.556 120.300 -0.225 0.000 2.346 176 Y HA 0.371 4.923 4.550 0.003 0.000 0.330 176 Y C 1.225 176.978 175.900 -0.245 0.000 1.178 176 Y CA -1.700 56.253 58.100 -0.244 0.000 1.331 176 Y CB 0.447 38.691 38.460 -0.360 0.000 1.253 176 Y HN 0.410 nan 8.280 nan 0.000 0.529 177 D N 2.094 122.487 120.400 -0.012 0.000 2.360 177 D HA 0.052 4.694 4.640 0.004 0.000 0.242 177 D C 1.051 177.296 176.300 -0.091 0.000 1.184 177 D CA -0.535 53.433 54.000 -0.052 0.000 0.930 177 D CB 1.073 41.850 40.800 -0.038 0.000 1.161 177 D HN 0.636 nan 8.370 nan 0.000 0.447 178 R N 0.414 120.880 120.500 -0.057 0.000 2.105 178 R HA -0.215 4.127 4.340 0.004 0.000 0.239 178 R C 1.496 177.771 176.300 -0.042 0.000 1.135 178 R CA 2.052 58.126 56.100 -0.044 0.000 0.967 178 R CB -0.274 30.026 30.300 -0.001 0.000 0.861 178 R HN 0.627 nan 8.270 nan 0.000 0.442 179 D N -1.153 119.225 120.400 -0.037 0.000 2.097 179 D HA -0.098 4.544 4.640 0.004 0.000 0.197 179 D C 1.429 177.704 176.300 -0.040 0.000 0.984 179 D CA 1.756 55.743 54.000 -0.022 0.000 0.826 179 D CB 0.122 40.910 40.800 -0.020 0.000 0.973 179 D HN 0.139 nan 8.370 nan 0.000 0.460 180 T N -0.038 114.459 114.554 -0.095 0.000 2.720 180 T HA -0.170 4.182 4.350 0.004 0.000 0.268 180 T C 2.003 176.609 174.700 -0.157 0.000 1.037 180 T CA 1.134 63.138 62.100 -0.160 0.000 1.144 180 T CB -0.226 68.479 68.868 -0.272 0.000 0.864 180 T HN 0.204 nan 8.240 nan 0.000 0.444 181 M N 0.333 119.795 119.600 -0.231 0.000 2.080 181 M HA -0.046 4.436 4.480 0.004 0.000 0.260 181 M C 2.267 178.649 176.300 0.137 0.000 1.068 181 M CA 1.623 56.706 55.300 -0.362 0.000 1.109 181 M CB -0.599 31.637 32.600 -0.607 0.000 1.342 181 M HN 0.197 nan 8.290 nan 0.000 0.405 182 L N -0.689 120.606 121.223 0.119 0.000 2.046 182 L HA -0.211 4.131 4.340 0.004 0.000 0.208 182 L C 2.497 179.530 176.870 0.272 0.000 1.077 182 L CA 1.355 56.336 54.840 0.235 0.000 0.747 182 L CB -0.845 41.299 42.059 0.142 0.000 0.896 182 L HN 0.335 nan 8.230 nan 0.000 0.432 183 T N 0.057 114.707 114.554 0.160 0.000 2.746 183 T HA -0.157 4.196 4.350 0.004 0.000 0.267 183 T C 1.920 176.732 174.700 0.186 0.000 1.039 183 T CA 1.245 63.425 62.100 0.133 0.000 1.142 183 T CB -0.209 68.692 68.868 0.054 0.000 0.866 183 T HN 0.195 nan 8.240 nan 0.000 0.444 184 L N -0.348 121.016 121.223 0.236 0.000 2.109 184 L HA 0.043 4.386 4.340 0.004 0.000 0.207 184 L C 2.271 179.400 176.870 0.431 0.000 1.086 184 L CA 0.988 56.015 54.840 0.311 0.000 0.760 184 L CB -0.537 41.753 42.059 0.385 0.000 0.910 184 L HN 0.172 nan 8.230 nan 0.000 0.437 185 F N 1.208 121.397 119.950 0.399 0.000 2.126 185 F HA -0.245 4.284 4.527 0.003 0.000 0.299 185 F C 2.456 178.404 175.800 0.246 0.000 1.096 185 F CA 1.272 59.502 58.000 0.383 0.000 1.255 185 F CB -0.295 38.988 39.000 0.472 0.000 0.997 185 F HN 0.001 nan 8.300 nan 0.000 0.479 186 A N -0.512 122.465 122.820 0.261 0.000 1.972 186 A HA -0.219 4.103 4.320 0.004 0.000 0.219 186 A C 2.044 179.650 177.584 0.037 0.000 1.169 186 A CA 1.908 54.004 52.037 0.097 0.000 0.635 186 A CB -0.768 18.315 19.000 0.138 0.000 0.810 186 A HN 0.486 nan 8.150 nan 0.000 0.446 187 E N -0.067 120.183 120.200 0.083 0.000 2.190 187 E HA 0.010 4.363 4.350 0.004 0.000 0.191 187 E C 1.254 177.883 176.600 0.048 0.000 0.978 187 E CA 0.601 57.036 56.400 0.059 0.000 0.839 187 E CB -0.039 29.709 29.700 0.080 0.000 0.787 187 E HN 0.497 nan 8.360 nan 0.000 0.473 188 R N -0.649 119.903 120.500 0.087 0.000 3.311 188 R HA 0.349 4.691 4.340 0.004 0.000 0.332 188 R C 0.229 176.586 176.300 0.095 0.000 1.317 188 R CA 0.419 56.595 56.100 0.128 0.000 1.192 188 R CB 0.512 30.961 30.300 0.249 0.000 1.454 188 R HN 0.290 nan 8.270 nan 0.000 0.605 189 G N -0.414 108.357 108.800 -0.049 0.000 2.175 189 G HA2 -0.254 3.708 3.960 0.004 0.000 0.244 189 G HA3 -0.254 3.708 3.960 0.004 0.000 0.244 189 G C 0.494 175.249 174.900 -0.242 0.000 0.982 189 G CA -0.281 44.753 45.100 -0.110 0.000 0.641 189 G HN 0.595 nan 8.290 nan 0.000 0.527 190 G N 0.195 108.669 108.800 -0.543 0.000 2.599 190 G HA2 0.506 4.468 3.960 0.004 0.000 0.264 190 G HA3 0.506 4.468 3.960 0.004 0.000 0.264 190 G C 0.065 174.624 174.900 -0.570 0.000 1.200 190 G CA 0.514 44.855 45.100 -1.266 0.000 0.896 190 G HN 0.763 nan 8.290 nan 0.000 0.536 191 D N -0.078 120.150 120.400 -0.288 0.000 2.749 191 D HA 0.190 4.832 4.640 0.004 0.000 0.338 191 D C -1.853 174.574 176.300 0.212 0.000 1.236 191 D CA -1.489 52.533 54.000 0.037 0.000 0.845 191 D CB 1.312 42.174 40.800 0.104 0.000 1.080 191 D HN 0.166 nan 8.370 nan 0.000 0.497 192 P HA -0.085 nan 4.420 nan 0.000 0.222 192 P C 0.213 177.613 177.300 0.168 0.000 1.147 192 P CA 0.888 64.185 63.100 0.329 0.000 0.790 192 P CB 0.449 32.353 31.700 0.340 0.000 0.780 193 D N -1.321 119.150 120.400 0.118 0.000 2.369 193 D HA 0.022 4.664 4.640 0.004 0.000 0.211 193 D C 0.879 177.216 176.300 0.061 0.000 1.077 193 D CA -0.065 53.980 54.000 0.076 0.000 0.842 193 D CB 0.011 40.848 40.800 0.061 0.000 0.947 193 D HN 0.031 nan 8.370 nan 0.000 0.509 194 R N 2.488 123.030 120.500 0.070 0.000 2.484 194 R HA 0.090 4.432 4.340 0.004 0.000 0.293 194 R C -2.523 173.800 176.300 0.038 0.000 1.023 194 R CA -0.961 55.178 56.100 0.065 0.000 1.037 194 R CB 0.243 30.606 30.300 0.104 0.000 0.951 194 R HN -0.108 nan 8.270 nan 0.000 0.418 195 P HA 0.128 nan 4.420 nan 0.000 0.271 195 P C 0.345 177.673 177.300 0.047 0.000 1.216 195 P CA 0.348 63.475 63.100 0.045 0.000 0.771 195 P CB 0.777 32.512 31.700 0.057 0.000 0.864 196 G N 1.445 110.261 108.800 0.028 0.000 2.176 196 G HA2 -0.219 3.743 3.960 0.004 0.000 0.232 196 G HA3 -0.219 3.743 3.960 0.004 0.000 0.232 196 G C 0.064 174.976 174.900 0.020 0.000 0.986 196 G CA -0.334 44.788 45.100 0.037 0.000 0.643 196 G HN 0.542 nan 8.290 nan 0.000 0.522 197 K N 1.072 121.447 120.400 -0.042 0.000 2.326 197 K HA 0.435 4.757 4.320 0.004 0.000 0.275 197 K C 1.868 178.432 176.600 -0.060 0.000 1.018 197 K CA 0.353 56.597 56.287 -0.072 0.000 0.962 197 K CB 1.092 33.461 32.500 -0.219 0.000 0.953 197 K HN 0.345 nan 8.250 nan 0.000 0.475 198 S N 1.036 116.682 115.700 -0.090 0.000 2.402 198 S HA -0.128 4.344 4.470 0.004 0.000 0.229 198 S C 0.447 174.997 174.600 -0.083 0.000 1.021 198 S CA 0.963 59.060 58.200 -0.173 0.000 0.974 198 S CB 0.111 63.110 63.200 -0.335 0.000 0.800 198 S HN 0.697 nan 8.310 nan 0.000 0.484 199 D N -0.696 119.682 120.400 -0.037 0.000 2.947 199 D HA 0.231 4.874 4.640 0.004 0.000 0.224 199 D C 0.296 176.591 176.300 -0.008 0.000 1.230 199 D CA -0.437 53.547 54.000 -0.026 0.000 0.871 199 D CB 1.709 42.487 40.800 -0.036 0.000 1.671 199 D HN 0.111 nan 8.370 nan 0.000 0.507 200 Q N 1.655 121.463 119.800 0.012 0.000 2.248 200 Q HA -0.082 4.260 4.340 0.004 0.000 0.208 200 Q C 1.567 177.590 176.000 0.037 0.000 0.984 200 Q CA 1.132 56.971 55.803 0.060 0.000 0.875 200 Q CB 0.344 29.136 28.738 0.089 0.000 0.910 200 Q HN 0.517 nan 8.270 nan 0.000 0.433 201 L N 0.810 121.987 121.223 -0.077 0.000 2.591 201 L HA 0.026 4.369 4.340 0.004 0.000 0.228 201 L C -0.113 176.667 176.870 -0.149 0.000 1.133 201 L CA -0.388 54.274 54.840 -0.298 0.000 0.880 201 L CB 0.074 42.076 42.059 -0.095 0.000 1.033 201 L HN 0.043 nan 8.230 nan 0.000 0.450 202 D N 1.474 121.880 120.400 0.009 0.000 2.443 202 D HA 0.218 4.861 4.640 0.004 0.000 0.239 202 D C 0.265 176.745 176.300 0.300 0.000 1.136 202 D CA 0.349 54.440 54.000 0.152 0.000 0.879 202 D CB 1.224 42.120 40.800 0.160 0.000 1.195 202 D HN 0.072 nan 8.370 nan 0.000 0.443 203 A N 2.254 125.274 122.820 0.333 0.000 2.292 203 A HA 0.390 4.712 4.320 0.004 0.000 0.319 203 A C -0.326 177.445 177.584 0.311 0.000 1.206 203 A CA -0.739 51.451 52.037 0.256 0.000 0.835 203 A CB 0.704 19.566 19.000 -0.229 0.000 1.164 203 A HN 0.480 nan 8.150 nan 0.000 0.505 204 L N 2.848 124.184 121.223 0.188 0.000 2.513 204 L HA 0.136 4.478 4.340 0.004 0.000 0.272 204 L C 0.619 177.402 176.870 -0.146 0.000 1.187 204 L CA 0.593 55.296 54.840 -0.229 0.000 0.895 204 L CB 0.024 41.978 42.059 -0.175 0.000 1.147 204 L HN 0.787 nan 8.230 nan 0.000 0.483 205 L N 4.977 126.074 121.223 -0.210 0.000 2.316 205 L HA 0.172 4.514 4.340 0.004 0.000 0.207 205 L C 0.063 176.984 176.870 0.085 0.000 1.070 205 L CA 0.053 54.828 54.840 -0.108 0.000 0.820 205 L CB 0.073 42.030 42.059 -0.169 0.000 0.992 205 L HN 0.593 nan 8.230 nan 0.000 0.466 206 W N 1.042 122.217 121.300 -0.208 0.000 3.132 206 W HA 0.329 4.991 4.660 0.004 0.000 0.337 206 W C -1.028 175.438 176.519 -0.089 0.000 1.082 206 W CA -0.830 56.479 57.345 -0.060 0.000 1.242 206 W CB 1.646 31.167 29.460 0.103 0.000 1.354 206 W HN -0.159 nan 8.180 nan 0.000 0.461 207 R N 4.202 124.501 120.500 -0.336 0.000 2.202 207 R HA 0.537 4.879 4.340 0.004 0.000 0.334 207 R C 0.196 176.336 176.300 -0.266 0.000 1.036 207 R CA -0.051 55.894 56.100 -0.258 0.000 0.878 207 R CB 1.039 31.194 30.300 -0.241 0.000 1.067 207 R HN 0.453 nan 8.270 nan 0.000 0.457 208 A N 3.756 126.564 122.820 -0.019 0.000 2.520 208 A HA -0.008 4.314 4.320 0.004 0.000 0.235 208 A C -0.006 177.617 177.584 0.064 0.000 1.065 208 A CA -0.163 51.941 52.037 0.112 0.000 0.764 208 A CB 0.147 19.300 19.000 0.255 0.000 1.002 208 A HN 0.898 nan 8.150 nan 0.000 0.502 209 E N 0.390 120.645 120.200 0.092 0.000 2.558 209 E HA 0.071 4.423 4.350 0.004 0.000 0.255 209 E C -0.232 176.448 176.600 0.133 0.000 0.968 209 E CA 0.385 56.821 56.400 0.059 0.000 0.939 209 E CB 0.259 29.997 29.700 0.062 0.000 0.921 209 E HN 0.478 nan 8.360 nan 0.000 0.477 210 R N 4.182 124.696 120.500 0.024 0.000 2.778 210 R HA 0.410 4.752 4.340 0.004 0.000 0.277 210 R C -2.337 173.955 176.300 -0.013 0.000 0.977 210 R CA -2.000 54.112 56.100 0.020 0.000 0.950 210 R CB 1.170 31.374 30.300 -0.159 0.000 1.165 210 R HN 0.449 nan 8.270 nan 0.000 0.474 211 P HA 0.060 nan 4.420 nan 0.000 0.265 211 P C 0.264 177.513 177.300 -0.085 0.000 1.193 211 P CA 0.600 63.687 63.100 -0.022 0.000 0.765 211 P CB 0.697 32.401 31.700 0.006 0.000 0.823 212 G N 1.917 110.658 108.800 -0.099 0.000 2.179 212 G HA2 -0.227 3.735 3.960 0.004 0.000 0.260 212 G HA3 -0.227 3.735 3.960 0.004 0.000 0.260 212 G C -0.066 174.689 174.900 -0.242 0.000 0.977 212 G CA -0.039 44.976 45.100 -0.142 0.000 0.641 212 G HN 0.607 nan 8.290 nan 0.000 0.533 213 E N 1.423 121.469 120.200 -0.256 0.000 2.202 213 E HA 0.482 4.834 4.350 0.004 0.000 0.272 213 E C -2.271 174.172 176.600 -0.262 0.000 0.951 213 E CA -1.972 54.199 56.400 -0.382 0.000 0.813 213 E CB 1.776 31.270 29.700 -0.344 0.000 1.151 213 E HN 0.185 nan 8.360 nan 0.000 0.398 214 P HA -0.004 nan 4.420 nan 0.000 0.271 214 P C -0.844 176.279 177.300 -0.295 0.000 1.218 214 P CA -0.147 62.812 63.100 -0.235 0.000 0.780 214 P CB 0.910 32.546 31.700 -0.108 0.000 0.901 215 S N 1.375 116.807 115.700 -0.446 0.000 2.595 215 S HA 0.719 5.191 4.470 0.004 0.000 0.281 215 S C -1.388 172.954 174.600 -0.430 0.000 1.117 215 S CA -0.809 57.237 58.200 -0.257 0.000 0.873 215 S CB 1.676 64.819 63.200 -0.095 0.000 1.108 215 S HN 0.523 nan 8.310 nan 0.000 0.477 216 W N 1.031 122.372 121.300 0.068 0.000 2.864 216 W HA 0.468 5.130 4.660 0.004 0.000 0.343 216 W C -2.757 173.902 176.519 0.232 0.000 1.109 216 W CA -2.090 55.351 57.345 0.160 0.000 1.192 216 W CB 2.053 31.646 29.460 0.223 0.000 1.426 216 W HN 0.524 nan 8.180 nan 0.000 0.529 217 P HA 0.151 nan 4.420 nan 0.000 0.277 217 P C -0.497 176.845 177.300 0.069 0.000 1.240 217 P CA 0.202 63.409 63.100 0.179 0.000 0.798 217 P CB 1.981 33.736 31.700 0.092 0.000 0.979 218 S N 1.078 116.679 115.700 -0.165 0.000 2.588 218 S HA 0.539 5.012 4.470 0.004 0.000 0.269 218 S C -2.494 171.781 174.600 -0.541 0.000 1.157 218 S CA -1.082 56.754 58.200 -0.606 0.000 0.824 218 S CB 1.114 63.411 63.200 -1.505 0.000 1.126 218 S HN 0.141 nan 8.310 nan 0.000 0.464 219 P HA 0.179 nan 4.420 nan 0.000 0.233 219 P C 0.450 177.635 177.300 -0.192 0.000 1.167 219 P CA 0.480 63.417 63.100 -0.271 0.000 0.770 219 P CB -0.337 31.281 31.700 -0.137 0.000 0.837 220 F N -2.105 117.772 119.950 -0.122 0.000 2.684 220 F HA 0.722 5.251 4.527 0.004 0.000 0.298 220 F C 0.674 176.470 175.800 -0.007 0.000 1.120 220 F CA -0.845 57.104 58.000 -0.085 0.000 1.332 220 F CB -0.215 38.702 39.000 -0.139 0.000 0.986 220 F HN -0.059 nan 8.300 nan 0.000 0.524 221 G N 0.858 109.625 108.800 -0.056 0.000 2.576 221 G HA2 -0.044 3.918 3.960 0.004 0.000 0.686 221 G HA3 -0.044 3.918 3.960 0.004 0.000 0.686 221 G C -0.914 174.136 174.900 0.251 0.000 1.242 221 G CA -1.457 43.722 45.100 0.131 0.000 0.819 221 G HN 0.406 nan 8.290 nan 0.000 0.655 222 R N 0.167 120.811 120.500 0.240 0.000 2.643 222 R HA 0.558 4.901 4.340 0.004 0.000 0.270 222 R C 1.026 177.555 176.300 0.382 0.000 1.061 222 R CA 1.107 57.390 56.100 0.306 0.000 1.107 222 R CB 0.925 31.315 30.300 0.150 0.000 0.999 222 R HN 1.608 nan 8.270 nan 0.000 0.460 223 G N 0.816 109.799 108.800 0.304 0.000 2.364 223 G HA2 0.309 4.271 3.960 0.004 0.000 0.286 223 G HA3 0.309 4.271 3.960 0.004 0.000 0.286 223 G C -1.693 172.773 174.900 -0.724 0.000 1.241 223 G CA -0.938 43.970 45.100 -0.320 0.000 0.887 223 G HN 0.623 nan 8.290 nan 0.000 0.484 224 R N -0.813 118.966 120.500 -1.202 0.000 2.739 224 R HA 0.687 5.029 4.340 0.004 0.000 0.271 224 R C -3.275 172.472 176.300 -0.922 0.000 1.010 224 R CA -1.721 53.866 56.100 -0.854 0.000 0.897 224 R CB 1.959 32.170 30.300 -0.148 0.000 1.236 224 R HN 0.349 nan 8.270 nan 0.000 0.466 225 P HA 0.107 nan 4.420 nan 0.000 0.272 225 P C -0.078 177.149 177.300 -0.122 0.000 1.223 225 P CA 0.020 63.047 63.100 -0.123 0.000 0.784 225 P CB 0.701 32.388 31.700 -0.022 0.000 0.923 226 G N 0.581 109.356 108.800 -0.042 0.000 2.606 226 G HA2 -0.019 3.943 3.960 0.004 0.000 0.252 226 G HA3 -0.019 3.943 3.960 0.004 0.000 0.252 226 G C 0.181 175.081 174.900 0.001 0.000 1.206 226 G CA -0.374 44.687 45.100 -0.065 0.000 0.861 226 G HN 0.535 nan 8.290 nan 0.000 0.561 227 W N 0.543 121.656 121.300 -0.312 0.000 2.379 227 W HA -0.081 4.581 4.660 0.003 0.000 0.307 227 W C 2.330 178.832 176.519 -0.028 0.000 1.200 227 W CA 1.776 58.974 57.345 -0.245 0.000 1.297 227 W CB -0.421 28.818 29.460 -0.368 0.000 1.140 227 W HN 0.669 nan 8.180 nan 0.000 0.507 228 H N -0.993 118.146 119.070 0.115 0.000 2.389 228 H HA -0.091 4.467 4.556 0.004 0.000 0.299 228 H C 2.425 177.759 175.328 0.011 0.000 1.081 228 H CA 1.733 57.732 56.048 -0.081 0.000 1.345 228 H CB -1.441 28.242 29.762 -0.131 0.000 1.393 228 H HN 0.163 nan 8.280 nan 0.000 0.520 229 V N 1.502 121.531 119.914 0.193 0.000 2.759 229 V HA -0.178 3.945 4.120 0.004 0.000 0.256 229 V C 1.827 177.949 176.094 0.045 0.000 1.080 229 V CA 1.396 63.751 62.300 0.092 0.000 1.101 229 V CB -0.226 31.543 31.823 -0.090 0.000 0.698 229 V HN 0.339 nan 8.190 nan 0.000 0.477 230 E N -0.707 119.544 120.200 0.084 0.000 2.023 230 E HA -0.262 4.090 4.350 0.004 0.000 0.196 230 E C 2.278 178.934 176.600 0.094 0.000 1.003 230 E CA 2.036 58.494 56.400 0.095 0.000 0.809 230 E CB -0.348 29.443 29.700 0.151 0.000 0.755 230 E HN 0.678 nan 8.360 nan 0.000 0.449 231 C N 0.068 119.440 119.300 0.120 0.000 2.440 231 C HA -0.072 4.390 4.460 0.004 0.000 0.278 231 C C 3.032 177.907 174.990 -0.192 0.000 1.295 231 C CA 0.642 59.694 59.018 0.056 0.000 1.738 231 C CB -0.727 27.121 27.740 0.180 0.000 1.987 231 C HN 0.433 nan 8.230 nan 0.000 0.492 232 S N 0.491 116.074 115.700 -0.195 0.000 2.356 232 S HA -0.132 4.340 4.470 0.004 0.000 0.223 232 S C 2.096 176.613 174.600 -0.139 0.000 1.032 232 S CA 1.621 59.643 58.200 -0.296 0.000 1.005 232 S CB -0.317 62.712 63.200 -0.285 0.000 0.867 232 S HN 0.632 nan 8.310 nan 0.000 0.449 233 A N 1.103 123.883 122.820 -0.067 0.000 1.898 233 A HA 0.022 4.345 4.320 0.004 0.000 0.216 233 A C 2.074 179.660 177.584 0.004 0.000 1.181 233 A CA 1.350 53.374 52.037 -0.022 0.000 0.620 233 A CB -0.714 18.283 19.000 -0.005 0.000 0.819 233 A HN 0.600 nan 8.150 nan 0.000 0.442 234 I N -0.183 120.396 120.570 0.016 0.000 2.179 234 I HA -0.293 3.879 4.170 0.004 0.000 0.242 234 I C 2.986 179.141 176.117 0.063 0.000 1.088 234 I CA 1.141 62.485 61.300 0.073 0.000 1.357 234 I CB -0.376 37.734 38.000 0.182 0.000 1.051 234 I HN 0.356 nan 8.210 nan 0.000 0.409 235 A N 0.913 123.681 122.820 -0.087 0.000 1.877 235 A HA -0.151 4.172 4.320 0.004 0.000 0.216 235 A C 2.314 179.931 177.584 0.056 0.000 1.186 235 A CA 1.397 53.388 52.037 -0.077 0.000 0.620 235 A CB -0.871 17.980 19.000 -0.248 0.000 0.822 235 A HN 0.378 nan 8.150 nan 0.000 0.443 236 L N -0.128 121.146 121.223 0.085 0.000 2.083 236 L HA -0.160 4.182 4.340 0.004 0.000 0.209 236 L C 2.933 179.836 176.870 0.056 0.000 1.083 236 L CA 1.860 56.753 54.840 0.089 0.000 0.752 236 L CB -0.734 41.370 42.059 0.075 0.000 0.899 236 L HN 0.685 nan 8.230 nan 0.000 0.433 237 T N -3.905 110.678 114.554 0.048 0.000 3.014 237 T HA -0.040 4.313 4.350 0.004 0.000 0.263 237 T C 1.970 176.702 174.700 0.054 0.000 1.078 237 T CA 0.307 62.434 62.100 0.045 0.000 1.135 237 T CB 0.077 68.968 68.868 0.039 0.000 0.895 237 T HN 0.069 nan 8.240 nan 0.000 0.480 238 R N 0.360 120.899 120.500 0.066 0.000 2.105 238 R HA 0.519 4.861 4.340 0.004 0.000 0.214 238 R C 2.166 178.505 176.300 0.065 0.000 1.091 238 R CA 0.725 56.869 56.100 0.074 0.000 1.007 238 R CB -0.340 30.015 30.300 0.092 0.000 0.912 238 R HN 0.436 nan 8.270 nan 0.000 0.450 239 I N -1.467 119.138 120.570 0.058 0.000 3.039 239 I HA 0.275 4.447 4.170 0.004 0.000 0.270 239 I C 0.941 177.061 176.117 0.006 0.000 1.150 239 I CA 0.549 61.866 61.300 0.028 0.000 1.448 239 I CB 0.161 38.175 38.000 0.023 0.000 1.197 239 I HN 0.335 nan 8.210 nan 0.000 0.450 240 G N 1.228 110.039 108.800 0.018 0.000 2.587 240 G HA2 -0.278 3.684 3.960 0.004 0.000 0.212 240 G HA3 -0.278 3.684 3.960 0.004 0.000 0.212 240 G C 0.609 175.514 174.900 0.009 0.000 1.327 240 G CA 0.082 45.193 45.100 0.018 0.000 0.898 240 G HN 0.247 nan 8.290 nan 0.000 0.551 241 T N -1.454 113.105 114.554 0.009 0.000 3.085 241 T HA 0.278 4.631 4.350 0.004 0.000 0.263 241 T C 2.384 177.060 174.700 -0.041 0.000 1.127 241 T CA 1.585 63.689 62.100 0.007 0.000 1.103 241 T CB -0.118 68.763 68.868 0.020 0.000 0.921 241 T HN 1.919 nan 8.240 nan 0.000 0.510 242 G N 1.273 110.039 108.800 -0.058 0.000 2.586 242 G HA2 0.067 4.029 3.960 0.004 0.000 0.215 242 G HA3 0.067 4.029 3.960 0.004 0.000 0.215 242 G C 0.504 175.330 174.900 -0.124 0.000 1.128 242 G CA -0.233 44.816 45.100 -0.085 0.000 0.774 242 G HN 0.552 nan 8.290 nan 0.000 0.543 243 L N 1.260 122.378 121.223 -0.175 0.000 2.628 243 L HA 0.068 4.410 4.340 0.004 0.000 0.274 243 L C 0.781 177.525 176.870 -0.210 0.000 1.209 243 L CA 0.093 54.793 54.840 -0.234 0.000 0.930 243 L CB 0.433 42.221 42.059 -0.453 0.000 1.183 243 L HN 0.031 nan 8.230 nan 0.000 0.492 244 D N 4.776 125.100 120.400 -0.127 0.000 2.144 244 D HA 0.107 4.750 4.640 0.004 0.000 0.207 244 D C 0.340 176.617 176.300 -0.038 0.000 0.970 244 D CA 1.453 55.417 54.000 -0.061 0.000 0.853 244 D CB 0.286 41.075 40.800 -0.019 0.000 1.007 244 D HN 0.448 nan 8.370 nan 0.000 0.469 245 I N 0.826 121.388 120.570 -0.014 0.000 2.466 245 I HA 0.155 4.327 4.170 0.004 0.000 0.289 245 I C -0.648 175.376 176.117 -0.155 0.000 1.026 245 I CA -0.845 60.425 61.300 -0.051 0.000 1.078 245 I CB 2.302 40.326 38.000 0.040 0.000 1.249 245 I HN -0.252 nan 8.210 nan 0.000 0.429 246 Q N 4.936 124.571 119.800 -0.276 0.000 2.307 246 Q HA 0.707 5.049 4.340 0.004 0.000 0.262 246 Q C -0.735 175.125 176.000 -0.233 0.000 0.961 246 Q CA -0.377 55.281 55.803 -0.241 0.000 0.882 246 Q CB 1.955 30.509 28.738 -0.308 0.000 1.264 246 Q HN 0.775 nan 8.270 nan 0.000 0.446 247 G N 1.086 109.720 108.800 -0.278 0.000 2.533 247 G HA2 0.868 4.830 3.960 0.004 0.000 0.304 247 G HA3 0.868 4.830 3.960 0.004 0.000 0.304 247 G C -0.828 174.037 174.900 -0.058 0.000 1.263 247 G CA -0.426 44.422 45.100 -0.420 0.000 0.964 247 G HN 0.959 nan 8.290 nan 0.000 0.479 248 G N -1.387 107.578 108.800 0.276 0.000 2.321 248 G HA2 0.612 4.574 3.960 0.004 0.000 0.296 248 G HA3 0.612 4.574 3.960 0.004 0.000 0.296 248 G C -0.066 175.144 174.900 0.516 0.000 1.287 248 G CA 0.149 45.510 45.100 0.436 0.000 0.846 248 G HN 1.259 nan 8.290 nan 0.000 0.508 249 G N -0.663 108.364 108.800 0.378 0.000 2.606 249 G HA2 0.434 4.396 3.960 0.004 0.000 0.252 249 G HA3 0.434 4.396 3.960 0.004 0.000 0.252 249 G C 1.181 176.285 174.900 0.340 0.000 1.206 249 G CA 0.820 46.112 45.100 0.320 0.000 0.861 249 G HN 0.987 nan 8.290 nan 0.000 0.561 250 S N 0.110 115.961 115.700 0.251 0.000 2.442 250 S HA -0.128 4.345 4.470 0.004 0.000 0.236 250 S C 2.098 176.747 174.600 0.082 0.000 1.007 250 S CA 1.360 59.644 58.200 0.140 0.000 0.965 250 S CB -0.162 63.109 63.200 0.119 0.000 0.773 250 S HN 0.838 nan 8.310 nan 0.000 0.504 251 D N 1.486 121.962 120.400 0.126 0.000 2.310 251 D HA -0.115 4.527 4.640 0.004 0.000 0.212 251 D C 1.448 177.821 176.300 0.122 0.000 0.965 251 D CA 0.670 54.752 54.000 0.137 0.000 0.879 251 D CB -0.333 40.560 40.800 0.154 0.000 0.921 251 D HN 0.390 nan 8.370 nan 0.000 0.510 252 L N 0.100 121.352 121.223 0.049 0.000 2.558 252 L HA 0.140 4.483 4.340 0.004 0.000 0.225 252 L C 2.459 179.169 176.870 -0.267 0.000 1.128 252 L CA -0.125 54.635 54.840 -0.135 0.000 0.868 252 L CB -0.115 41.737 42.059 -0.345 0.000 1.006 252 L HN -0.082 nan 8.230 nan 0.000 0.454 253 I N -0.597 119.848 120.570 -0.209 0.000 2.151 253 I HA -0.255 3.917 4.170 0.004 0.000 0.243 253 I C 0.610 176.659 176.117 -0.113 0.000 1.080 253 I CA 1.679 62.803 61.300 -0.292 0.000 1.339 253 I CB 0.082 37.847 38.000 -0.392 0.000 1.039 253 I HN 0.097 nan 8.210 nan 0.000 0.409 254 F N 0.670 120.581 119.950 -0.066 0.000 2.596 254 F HA 0.343 4.872 4.527 0.003 0.000 0.311 254 F C -2.185 173.726 175.800 0.186 0.000 1.116 254 F CA -1.879 56.133 58.000 0.020 0.000 0.957 254 F CB 1.706 40.767 39.000 0.101 0.000 1.250 254 F HN -0.305 nan 8.300 nan 0.000 0.444 255 P HA -0.079 nan 4.420 nan 0.000 0.227 255 P C 1.144 178.031 177.300 -0.688 0.000 1.161 255 P CA 1.304 63.707 63.100 -1.161 0.000 0.788 255 P CB 0.120 31.652 31.700 -0.281 0.000 0.822 256 H N 0.681 119.411 119.070 -0.567 0.000 2.270 256 H HA -0.125 4.433 4.556 0.004 0.000 0.299 256 H C 1.940 177.022 175.328 -0.409 0.000 1.077 256 H CA 2.040 57.671 56.048 -0.696 0.000 1.294 256 H CB -0.935 28.330 29.762 -0.829 0.000 1.371 256 H HN 0.251 nan 8.280 nan 0.000 0.491 257 H N -1.151 117.712 119.070 -0.345 0.000 2.502 257 H HA -0.018 4.540 4.556 0.003 0.000 0.283 257 H C 2.001 177.086 175.328 -0.403 0.000 1.015 257 H CA 0.381 56.240 56.048 -0.314 0.000 1.298 257 H CB 0.491 30.253 29.762 -0.001 0.000 1.411 257 H HN 0.376 nan 8.280 nan 0.000 0.556 258 E N 0.818 120.797 120.200 -0.367 0.000 2.049 258 E HA -0.223 4.130 4.350 0.004 0.000 0.198 258 E C 1.274 177.564 176.600 -0.517 0.000 1.007 258 E CA 1.607 57.686 56.400 -0.535 0.000 0.809 258 E CB -0.150 29.222 29.700 -0.546 0.000 0.749 258 E HN 0.494 nan 8.360 nan 0.000 0.450 259 Y N 0.038 120.024 120.300 -0.522 0.000 2.286 259 Y HA -0.085 4.467 4.550 0.004 0.000 0.293 259 Y C 2.714 178.008 175.900 -1.009 0.000 1.124 259 Y CA 1.192 58.895 58.100 -0.663 0.000 1.178 259 Y CB -0.508 37.504 38.460 -0.748 0.000 1.010 259 Y HN 0.154 nan 8.280 nan 0.000 0.536 260 S N -0.010 115.304 115.700 -0.643 0.000 2.370 260 S HA -0.253 4.220 4.470 0.004 0.000 0.226 260 S C 2.263 176.378 174.600 -0.809 0.000 1.033 260 S CA 1.002 58.798 58.200 -0.673 0.000 1.011 260 S CB -0.914 61.928 63.200 -0.596 0.000 0.852 260 S HN 0.354 nan 8.310 nan 0.000 0.457 261 A N 2.324 124.816 122.820 -0.547 0.000 1.873 261 A HA 0.317 4.640 4.320 0.004 0.000 0.215 261 A C 2.589 180.060 177.584 -0.188 0.000 1.186 261 A CA 1.812 53.660 52.037 -0.314 0.000 0.616 261 A CB -1.552 17.480 19.000 0.054 0.000 0.823 261 A HN 0.886 nan 8.150 nan 0.000 0.442 262 A N -0.483 122.244 122.820 -0.155 0.000 1.902 262 A HA -0.202 4.120 4.320 0.004 0.000 0.217 262 A C 1.888 179.448 177.584 -0.041 0.000 1.181 262 A CA 1.759 53.837 52.037 0.069 0.000 0.623 262 A CB -1.115 18.090 19.000 0.341 0.000 0.818 262 A HN 0.775 nan 8.150 nan 0.000 0.443 263 H N -0.679 118.108 119.070 -0.473 0.000 2.319 263 H HA -0.059 4.499 4.556 0.004 0.000 0.299 263 H C 2.521 177.698 175.328 -0.251 0.000 1.092 263 H CA 0.886 56.589 56.048 -0.574 0.000 1.302 263 H CB -0.025 29.386 29.762 -0.585 0.000 1.373 263 H HN 0.571 nan 8.280 nan 0.000 0.497 264 A N 1.180 123.882 122.820 -0.196 0.000 1.898 264 A HA -0.180 4.143 4.320 0.004 0.000 0.216 264 A C 2.104 179.707 177.584 0.032 0.000 1.181 264 A CA 1.632 53.591 52.037 -0.131 0.000 0.620 264 A CB -0.281 18.516 19.000 -0.339 0.000 0.819 264 A HN 0.435 nan 8.150 nan 0.000 0.442 265 E N -0.555 119.687 120.200 0.069 0.000 2.072 265 E HA -0.130 4.222 4.350 0.004 0.000 0.191 265 E C 2.271 178.952 176.600 0.134 0.000 0.985 265 E CA 1.129 57.608 56.400 0.130 0.000 0.801 265 E CB -0.172 29.628 29.700 0.167 0.000 0.750 265 E HN 0.572 nan 8.360 nan 0.000 0.452 266 S N 0.225 116.035 115.700 0.183 0.000 2.353 266 S HA -0.148 4.324 4.470 0.004 0.000 0.222 266 S C 2.089 176.773 174.600 0.141 0.000 1.035 266 S CA 1.152 59.479 58.200 0.213 0.000 1.025 266 S CB -0.183 63.265 63.200 0.413 0.000 0.902 266 S HN 0.180 nan 8.310 nan 0.000 0.440 267 V N 1.307 121.289 119.914 0.114 0.000 2.719 267 V HA -0.028 4.094 4.120 0.004 0.000 0.252 267 V C 2.477 178.605 176.094 0.058 0.000 1.065 267 V CA 2.140 64.484 62.300 0.073 0.000 1.086 267 V CB -0.452 31.397 31.823 0.043 0.000 0.700 267 V HN 0.912 nan 8.190 nan 0.000 0.467 268 T N -4.281 110.312 114.554 0.064 0.000 3.015 268 T HA 0.276 4.629 4.350 0.004 0.000 0.250 268 T C 1.633 176.365 174.700 0.053 0.000 1.057 268 T CA 0.996 63.130 62.100 0.057 0.000 1.066 268 T CB 0.635 69.544 68.868 0.068 0.000 0.959 268 T HN 1.083 nan 8.240 nan 0.000 0.488 269 G N 1.520 110.357 108.800 0.062 0.000 2.162 269 G HA2 -0.221 3.742 3.960 0.004 0.000 0.260 269 G HA3 -0.221 3.742 3.960 0.004 0.000 0.260 269 G C -0.111 174.816 174.900 0.046 0.000 0.976 269 G CA 0.113 45.243 45.100 0.051 0.000 0.655 269 G HN 0.596 nan 8.290 nan 0.000 0.533 270 E N -0.080 120.154 120.200 0.058 0.000 2.398 270 E HA 0.267 4.619 4.350 0.004 0.000 0.263 270 E C 1.609 178.239 176.600 0.050 0.000 1.046 270 E CA -0.405 56.026 56.400 0.053 0.000 0.908 270 E CB 0.413 30.156 29.700 0.071 0.000 0.963 270 E HN 0.472 nan 8.360 nan 0.000 0.431 271 R N 1.335 121.846 120.500 0.019 0.000 2.092 271 R HA -0.014 4.328 4.340 0.004 0.000 0.231 271 R C 0.677 176.962 176.300 -0.025 0.000 1.119 271 R CA 1.006 57.093 56.100 -0.022 0.000 0.970 271 R CB 0.216 30.487 30.300 -0.049 0.000 0.864 271 R HN 0.233 nan 8.270 nan 0.000 0.440 272 R N -0.344 120.185 120.500 0.049 0.000 2.538 272 R HA 0.090 4.432 4.340 0.004 0.000 0.292 272 R C -0.182 176.254 176.300 0.227 0.000 1.008 272 R CA -0.412 55.783 56.100 0.157 0.000 0.896 272 R CB 1.299 31.666 30.300 0.112 0.000 1.187 272 R HN -0.054 nan 8.270 nan 0.000 0.440 273 F N 2.528 122.585 119.950 0.179 0.000 2.075 273 F HA 0.095 4.624 4.527 0.004 0.000 0.297 273 F C 0.418 176.211 175.800 -0.012 0.000 1.113 273 F CA 1.369 59.423 58.000 0.091 0.000 1.218 273 F CB 0.199 39.276 39.000 0.129 0.000 0.984 273 F HN 0.494 nan 8.300 nan 0.000 0.472 274 A N -0.218 122.449 122.820 -0.256 0.000 2.365 274 A HA 0.537 4.859 4.320 0.004 0.000 0.318 274 A C 0.918 178.242 177.584 -0.434 0.000 1.091 274 A CA -0.706 50.960 52.037 -0.619 0.000 0.763 274 A CB 1.048 19.429 19.000 -1.030 0.000 1.248 274 A HN 0.352 nan 8.150 nan 0.000 0.442 275 R N -0.203 120.135 120.500 -0.270 0.000 2.115 275 R HA -0.012 4.330 4.340 0.004 0.000 0.226 275 R C -0.332 175.910 176.300 -0.097 0.000 1.100 275 R CA 1.158 57.193 56.100 -0.107 0.000 0.980 275 R CB -0.064 30.225 30.300 -0.020 0.000 0.875 275 R HN 0.782 nan 8.270 nan 0.000 0.445 276 H N -1.475 117.420 119.070 -0.291 0.000 2.759 276 H HA 0.274 4.832 4.556 0.003 0.000 0.354 276 H C -1.567 173.530 175.328 -0.385 0.000 1.074 276 H CA -0.615 55.315 56.048 -0.198 0.000 1.226 276 H CB 1.064 30.790 29.762 -0.061 0.000 1.648 276 H HN -0.092 nan 8.280 nan 0.000 0.529 277 Y N 2.608 122.931 120.300 0.038 0.000 2.342 277 Y HA 0.462 5.014 4.550 0.003 0.000 0.338 277 Y C -0.508 175.386 175.900 -0.010 0.000 0.965 277 Y CA -0.758 57.328 58.100 -0.024 0.000 1.159 277 Y CB 1.220 39.709 38.460 0.048 0.000 1.157 277 Y HN 0.278 nan 8.280 nan 0.000 0.486 278 V N 4.773 124.690 119.914 0.005 0.000 2.378 278 V HA 0.348 4.470 4.120 0.004 0.000 0.288 278 V C -0.556 175.613 176.094 0.126 0.000 1.016 278 V CA -0.811 61.618 62.300 0.215 0.000 0.840 278 V CB 0.823 32.864 31.823 0.363 0.000 0.994 278 V HN 0.702 nan 8.190 nan 0.000 0.431 279 H N 2.307 121.700 119.070 0.538 0.000 2.529 279 H HA 0.474 5.032 4.556 0.003 0.000 0.348 279 H C 0.109 175.665 175.328 0.378 0.000 1.079 279 H CA -0.456 55.865 56.048 0.456 0.000 1.198 279 H CB 2.292 32.264 29.762 0.349 0.000 1.521 279 H HN 0.688 nan 8.280 nan 0.000 0.514 280 T N 0.242 115.066 114.554 0.451 0.000 2.913 280 T HA 0.426 4.778 4.350 0.004 0.000 0.287 280 T C 1.054 175.857 174.700 0.171 0.000 1.008 280 T CA -0.821 61.455 62.100 0.294 0.000 1.067 280 T CB 1.421 70.432 68.868 0.238 0.000 0.996 280 T HN 0.600 nan 8.240 nan 0.000 0.513 281 G N 2.367 111.204 108.800 0.061 0.000 2.594 281 G HA2 0.455 4.417 3.960 0.004 0.000 0.243 281 G HA3 0.455 4.417 3.960 0.004 0.000 0.243 281 G C 0.031 174.957 174.900 0.043 0.000 1.229 281 G CA -0.857 44.255 45.100 0.020 0.000 0.843 281 G HN 0.680 nan 8.290 nan 0.000 0.578 282 M N 1.159 120.770 119.600 0.018 0.000 2.188 282 M HA 0.291 4.773 4.480 0.004 0.000 0.357 282 M C -0.153 176.143 176.300 -0.007 0.000 1.204 282 M CA -0.777 54.538 55.300 0.025 0.000 1.095 282 M CB 1.190 33.804 32.600 0.024 0.000 1.604 282 M HN 0.150 nan 8.290 nan 0.000 0.464 283 I N 2.273 122.861 120.570 0.030 0.000 2.365 283 I HA 0.542 4.714 4.170 0.004 0.000 0.291 283 I C 0.871 177.029 176.117 0.067 0.000 1.004 283 I CA -0.121 61.207 61.300 0.048 0.000 1.311 283 I CB 0.602 38.651 38.000 0.082 0.000 1.401 283 I HN 0.720 nan 8.210 nan 0.000 0.491 299 L N 4.645 125.846 121.223 -0.036 0.000 2.357 299 L HA 0.438 4.780 4.340 0.004 0.000 0.273 299 L C 1.311 178.136 176.870 -0.075 0.000 1.080 299 L CA -0.473 54.353 54.840 -0.023 0.000 0.803 299 L CB 1.550 43.612 42.059 0.005 0.000 1.174 299 L HN 0.616 nan 8.230 nan 0.000 0.443 300 V N 1.053 120.916 119.914 -0.085 0.000 2.287 300 V HA -0.289 3.833 4.120 0.004 0.000 0.248 300 V C 2.411 178.452 176.094 -0.088 0.000 1.053 300 V CA 2.355 64.584 62.300 -0.118 0.000 1.027 300 V CB -0.594 31.154 31.823 -0.124 0.000 0.646 300 V HN 1.061 nan 8.190 nan 0.000 0.447 301 S N -0.208 115.454 115.700 -0.063 0.000 2.399 301 S HA -0.303 4.169 4.470 0.004 0.000 0.231 301 S C 1.885 176.464 174.600 -0.036 0.000 1.022 301 S CA 1.650 59.821 58.200 -0.050 0.000 0.983 301 S CB -0.494 62.685 63.200 -0.036 0.000 0.803 301 S HN 0.708 nan 8.310 nan 0.000 0.480 302 Q N 0.960 120.742 119.800 -0.029 0.000 2.046 302 Q HA 0.090 4.433 4.340 0.004 0.000 0.200 302 Q C 2.346 178.336 176.000 -0.016 0.000 0.975 302 Q CA 1.473 57.267 55.803 -0.017 0.000 0.836 302 Q CB -0.466 28.267 28.738 -0.009 0.000 0.896 302 Q HN 0.528 nan 8.270 nan 0.000 0.428 303 L N 0.285 121.491 121.223 -0.029 0.000 2.046 303 L HA -0.206 4.136 4.340 0.004 0.000 0.208 303 L C 2.534 179.393 176.870 -0.017 0.000 1.077 303 L CA 1.284 56.115 54.840 -0.015 0.000 0.747 303 L CB -0.443 41.592 42.059 -0.039 0.000 0.896 303 L HN 0.211 nan 8.230 nan 0.000 0.432 304 R N 0.036 120.514 120.500 -0.036 0.000 2.083 304 R HA -0.161 4.182 4.340 0.004 0.000 0.237 304 R C 2.412 178.699 176.300 -0.022 0.000 1.137 304 R CA 1.432 57.511 56.100 -0.034 0.000 0.951 304 R CB -0.572 29.698 30.300 -0.051 0.000 0.851 304 R HN 0.355 nan 8.270 nan 0.000 0.434 305 A N 1.180 123.989 122.820 -0.019 0.000 1.978 305 A HA -0.205 4.117 4.320 0.004 0.000 0.220 305 A C 1.861 179.442 177.584 -0.005 0.000 1.170 305 A CA 1.277 53.307 52.037 -0.011 0.000 0.636 305 A CB -0.293 18.701 19.000 -0.009 0.000 0.810 305 A HN 0.361 nan 8.150 nan 0.000 0.448 306 Q N -1.668 118.132 119.800 -0.000 0.000 2.444 306 Q HA 0.269 4.611 4.340 0.004 0.000 0.206 306 Q C 1.073 177.077 176.000 0.006 0.000 0.948 306 Q CA 0.418 56.225 55.803 0.007 0.000 0.946 306 Q CB 0.065 28.813 28.738 0.016 0.000 1.027 306 Q HN 0.885 nan 8.270 nan 0.000 0.513 307 G N 0.178 108.979 108.800 0.001 0.000 2.141 307 G HA2 -0.240 3.723 3.960 0.004 0.000 0.242 307 G HA3 -0.240 3.723 3.960 0.004 0.000 0.242 307 G C 0.104 175.006 174.900 0.003 0.000 0.982 307 G CA -0.079 45.022 45.100 0.001 0.000 0.662 307 G HN 0.208 nan 8.290 nan 0.000 0.527 308 V N 1.510 121.429 119.914 0.008 0.000 2.585 308 V HA 0.244 4.367 4.120 0.004 0.000 0.296 308 V C 0.875 176.970 176.094 0.002 0.000 1.035 308 V CA -0.259 62.051 62.300 0.016 0.000 1.084 308 V CB 1.472 33.318 31.823 0.038 0.000 0.953 308 V HN 0.400 nan 8.190 nan 0.000 0.483 309 D N 6.859 127.260 120.400 0.002 0.000 2.371 309 D HA 0.113 4.755 4.640 0.004 0.000 0.256 309 D C -1.511 174.779 176.300 -0.017 0.000 1.193 309 D CA -1.650 52.345 54.000 -0.007 0.000 0.881 309 D CB 1.926 42.723 40.800 -0.005 0.000 1.143 309 D HN 0.249 nan 8.370 nan 0.000 0.473 310 P HA -0.109 nan 4.420 nan 0.000 0.217 310 P C 1.254 178.523 177.300 -0.053 0.000 1.148 310 P CA 0.853 63.920 63.100 -0.054 0.000 0.828 310 P CB 0.305 31.967 31.700 -0.064 0.000 0.783 311 S N -0.722 114.960 115.700 -0.030 0.000 2.399 311 S HA -0.104 4.369 4.470 0.004 0.000 0.231 311 S C 1.992 176.567 174.600 -0.043 0.000 1.022 311 S CA 1.226 59.412 58.200 -0.023 0.000 0.983 311 S CB -0.820 62.385 63.200 0.010 0.000 0.803 311 S HN 0.178 nan 8.310 nan 0.000 0.480 312 A N 1.362 124.163 122.820 -0.031 0.000 1.929 312 A HA 0.041 4.364 4.320 0.004 0.000 0.216 312 A C 1.993 179.599 177.584 0.036 0.000 1.176 312 A CA 0.845 52.871 52.037 -0.019 0.000 0.628 312 A CB -0.575 18.426 19.000 0.001 0.000 0.816 312 A HN 0.478 nan 8.150 nan 0.000 0.444 313 I N -0.693 119.892 120.570 0.025 0.000 2.163 313 I HA -0.309 3.863 4.170 0.004 0.000 0.243 313 I C 2.763 178.821 176.117 -0.097 0.000 1.085 313 I CA 1.441 62.744 61.300 0.006 0.000 1.347 313 I CB -0.431 37.496 38.000 -0.121 0.000 1.044 313 I HN 0.301 nan 8.210 nan 0.000 0.408 314 R N 0.734 121.118 120.500 -0.194 0.000 2.122 314 R HA -0.214 4.128 4.340 0.004 0.000 0.236 314 R C 2.357 178.405 176.300 -0.420 0.000 1.129 314 R CA 1.714 57.560 56.100 -0.424 0.000 0.925 314 R CB -0.804 29.332 30.300 -0.274 0.000 0.850 314 R HN 0.341 nan 8.270 nan 0.000 0.431 315 L N -0.343 120.792 121.223 -0.147 0.000 2.079 315 L HA -0.140 4.202 4.340 0.004 0.000 0.210 315 L C 2.598 179.468 176.870 -0.000 0.000 1.081 315 L CA 1.381 56.194 54.840 -0.045 0.000 0.752 315 L CB -0.806 41.162 42.059 -0.151 0.000 0.896 315 L HN 0.456 nan 8.230 nan 0.000 0.433 316 G N 0.109 108.933 108.800 0.040 0.000 2.421 316 G HA2 -0.205 3.757 3.960 0.004 0.000 0.216 316 G HA3 -0.205 3.757 3.960 0.004 0.000 0.216 316 G C 1.597 176.614 174.900 0.196 0.000 1.171 316 G CA 0.507 45.683 45.100 0.126 0.000 0.775 316 G HN 0.252 nan 8.290 nan 0.000 0.543 317 L N -0.579 120.735 121.223 0.152 0.000 2.156 317 L HA 0.102 4.445 4.340 0.004 0.000 0.208 317 L C 2.343 179.299 176.870 0.144 0.000 1.095 317 L CA 0.317 55.214 54.840 0.095 0.000 0.770 317 L CB -0.271 41.748 42.059 -0.067 0.000 0.914 317 L HN 0.063 nan 8.230 nan 0.000 0.439 318 F N -0.070 119.926 119.950 0.077 0.000 2.661 318 F HA -0.062 4.466 4.527 0.002 0.000 0.298 318 F C 2.746 178.581 175.800 0.058 0.000 1.137 318 F CA 0.546 58.581 58.000 0.058 0.000 1.454 318 F CB -1.102 37.932 39.000 0.057 0.000 1.103 318 F HN 0.139 nan 8.300 nan 0.000 0.577 319 S N -1.047 114.781 115.700 0.213 0.000 2.447 319 S HA 0.099 4.572 4.470 0.004 0.000 0.233 319 S C 1.329 175.995 174.600 0.110 0.000 1.006 319 S CA 0.510 58.786 58.200 0.126 0.000 0.957 319 S CB -0.668 62.564 63.200 0.054 0.000 0.773 319 S HN 0.193 nan 8.310 nan 0.000 0.507 320 G N -0.174 108.704 108.800 0.130 0.000 2.454 320 G HA2 0.520 4.482 3.960 0.004 0.000 0.329 320 G HA3 0.520 4.482 3.960 0.004 0.000 0.329 320 G C -1.162 173.829 174.900 0.152 0.000 1.177 320 G CA -0.882 44.286 45.100 0.113 0.000 0.951 320 G HN 0.420 nan 8.290 nan 0.000 0.485 321 H N -0.190 118.898 119.070 0.031 0.000 2.815 321 H HA 0.112 4.670 4.556 0.003 0.000 0.350 321 H C 1.413 176.753 175.328 0.019 0.000 1.080 321 H CA 0.062 56.126 56.048 0.027 0.000 1.433 321 H CB 0.627 30.356 29.762 -0.054 0.000 1.432 321 H HN 0.530 nan 8.280 nan 0.000 0.592 322 Y N 2.861 122.816 120.300 -0.574 0.000 2.315 322 Y HA -0.123 4.429 4.550 0.003 0.000 0.288 322 Y C 1.663 177.434 175.900 -0.216 0.000 1.154 322 Y CA 1.161 59.066 58.100 -0.324 0.000 1.229 322 Y CB -0.235 38.012 38.460 -0.356 0.000 0.980 322 Y HN 0.492 nan 8.280 nan 0.000 0.540 323 R N 0.832 120.755 120.500 -0.961 0.000 2.276 323 R HA 0.103 4.445 4.340 0.004 0.000 0.196 323 R C -0.020 176.146 176.300 -0.224 0.000 0.961 323 R CA 0.249 55.985 56.100 -0.607 0.000 1.024 323 R CB 0.031 29.947 30.300 -0.641 0.000 0.940 323 R HN 0.465 nan 8.270 nan 0.000 0.480 324 E N 1.459 121.580 120.200 -0.131 0.000 2.259 324 E HA 0.038 4.390 4.350 0.004 0.000 0.281 324 E C -0.845 175.707 176.600 -0.079 0.000 1.027 324 E CA -0.478 55.876 56.400 -0.076 0.000 0.838 324 E CB 0.897 30.580 29.700 -0.028 0.000 1.066 324 E HN 0.028 nan 8.360 nan 0.000 0.401 325 D N 3.527 123.866 120.400 -0.101 0.000 2.424 325 D HA 0.096 4.738 4.640 0.004 0.000 0.244 325 D C 0.263 176.433 176.300 -0.216 0.000 1.134 325 D CA 0.429 54.343 54.000 -0.143 0.000 0.881 325 D CB 0.645 41.345 40.800 -0.167 0.000 1.191 325 D HN 0.404 nan 8.370 nan 0.000 0.445 326 R N 0.274 120.630 120.500 -0.240 0.000 2.710 326 R HA 0.497 4.839 4.340 0.004 0.000 0.270 326 R C -1.438 174.726 176.300 -0.226 0.000 1.021 326 R CA -0.838 55.112 56.100 -0.249 0.000 0.889 326 R CB 0.583 30.848 30.300 -0.059 0.000 1.243 326 R HN 0.047 nan 8.270 nan 0.000 0.464 327 F N 1.080 121.071 119.950 0.068 0.000 2.404 327 F HA 0.376 4.904 4.527 0.001 0.000 0.339 327 F C 0.360 176.237 175.800 0.129 0.000 1.105 327 F CA -0.787 57.265 58.000 0.087 0.000 1.087 327 F CB 1.135 40.160 39.000 0.041 0.000 1.143 327 F HN 0.357 nan 8.300 nan 0.000 0.491 328 W N 4.180 125.598 121.300 0.197 0.000 2.272 328 W HA 0.483 5.149 4.660 0.010 0.000 0.318 328 W C -0.615 175.951 176.519 0.078 0.000 1.255 328 W CA -0.234 57.170 57.345 0.099 0.000 1.200 328 W CB 1.512 31.009 29.460 0.063 0.000 1.170 328 W HN 0.623 nan 8.180 nan 0.000 0.549 329 S N 3.629 118.976 115.700 -0.589 0.000 2.625 329 S HA 0.245 4.717 4.470 0.004 0.000 0.271 329 S C 0.300 174.546 174.600 -0.591 0.000 1.161 329 S CA -0.881 57.083 58.200 -0.393 0.000 0.820 329 S CB 1.586 64.663 63.200 -0.205 0.000 1.137 329 S HN 0.588 nan 8.310 nan 0.000 0.470 330 N N 0.995 119.524 118.700 -0.285 0.000 2.223 330 N HA -0.087 4.655 4.740 0.004 0.000 0.185 330 N C 1.337 176.701 175.510 -0.244 0.000 1.016 330 N CA 1.479 54.394 53.050 -0.225 0.000 0.863 330 N CB -0.350 38.079 38.487 -0.097 0.000 0.983 330 N HN 0.744 nan 8.380 nan 0.000 0.429 331 E N 0.281 120.347 120.200 -0.225 0.000 2.077 331 E HA -0.109 4.243 4.350 0.004 0.000 0.193 331 E C 2.009 178.457 176.600 -0.252 0.000 0.989 331 E CA 0.867 57.153 56.400 -0.190 0.000 0.800 331 E CB 0.060 29.677 29.700 -0.140 0.000 0.746 331 E HN 0.059 nan 8.360 nan 0.000 0.452 332 V N 1.173 120.857 119.914 -0.384 0.000 2.343 332 V HA -0.248 3.874 4.120 0.004 0.000 0.247 332 V C 2.257 178.058 176.094 -0.490 0.000 1.051 332 V CA 1.489 63.515 62.300 -0.457 0.000 1.036 332 V CB -0.396 31.042 31.823 -0.641 0.000 0.654 332 V HN 0.246 nan 8.190 nan 0.000 0.451 333 L N 0.421 121.275 121.223 -0.615 0.000 2.027 333 L HA -0.148 4.194 4.340 0.004 0.000 0.206 333 L C 2.119 178.888 176.870 -0.168 0.000 1.074 333 L CA 2.048 56.690 54.840 -0.331 0.000 0.745 333 L CB -0.951 41.006 42.059 -0.170 0.000 0.898 333 L HN 0.302 nan 8.230 nan 0.000 0.433 334 D N -0.349 119.953 120.400 -0.162 0.000 2.104 334 D HA -0.259 4.384 4.640 0.004 0.000 0.194 334 D C 2.058 178.293 176.300 -0.109 0.000 0.994 334 D CA 1.600 55.534 54.000 -0.109 0.000 0.830 334 D CB -0.054 40.688 40.800 -0.097 0.000 0.959 334 D HN 0.554 nan 8.370 nan 0.000 0.452 335 E N 0.343 120.465 120.200 -0.130 0.000 2.085 335 E HA -0.163 4.190 4.350 0.004 0.000 0.194 335 E C 1.996 178.516 176.600 -0.133 0.000 0.994 335 E CA 1.205 57.535 56.400 -0.117 0.000 0.801 335 E CB -0.011 29.619 29.700 -0.118 0.000 0.743 335 E HN 0.202 nan 8.360 nan 0.000 0.453 336 A N 1.009 123.743 122.820 -0.142 0.000 1.898 336 A HA -0.199 4.124 4.320 0.004 0.000 0.216 336 A C 1.951 179.446 177.584 -0.149 0.000 1.181 336 A CA 1.562 53.510 52.037 -0.147 0.000 0.620 336 A CB -0.599 18.347 19.000 -0.091 0.000 0.819 336 A HN 0.248 nan 8.150 nan 0.000 0.442 337 N N 0.512 119.151 118.700 -0.102 0.000 2.166 337 N HA -0.117 4.625 4.740 0.004 0.000 0.186 337 N C 1.863 177.318 175.510 -0.092 0.000 1.019 337 N CA 1.572 54.574 53.050 -0.081 0.000 0.856 337 N CB -0.544 37.912 38.487 -0.052 0.000 0.993 337 N HN 0.478 nan 8.380 nan 0.000 0.426 338 A N 1.175 123.937 122.820 -0.096 0.000 1.898 338 A HA -0.122 4.200 4.320 0.004 0.000 0.216 338 A C 2.279 179.795 177.584 -0.112 0.000 1.181 338 A CA 1.365 53.354 52.037 -0.080 0.000 0.620 338 A CB -0.472 18.488 19.000 -0.067 0.000 0.819 338 A HN 0.278 nan 8.150 nan 0.000 0.442 339 R N -0.831 119.553 120.500 -0.194 0.000 2.073 339 R HA -0.129 4.213 4.340 0.004 0.000 0.234 339 R C 2.020 178.022 176.300 -0.498 0.000 1.134 339 R CA 1.710 57.590 56.100 -0.367 0.000 0.952 339 R CB -0.465 29.538 30.300 -0.495 0.000 0.850 339 R HN 0.383 nan 8.270 nan 0.000 0.433 340 L N 0.878 121.876 121.223 -0.374 0.000 2.042 340 L HA -0.103 4.240 4.340 0.004 0.000 0.210 340 L C 2.295 179.137 176.870 -0.047 0.000 1.076 340 L CA 2.196 56.901 54.840 -0.225 0.000 0.749 340 L CB -0.807 41.170 42.059 -0.138 0.000 0.893 340 L HN 0.327 nan 8.230 nan 0.000 0.432 341 A N -0.723 122.073 122.820 -0.040 0.000 1.902 341 A HA -0.215 4.107 4.320 0.004 0.000 0.217 341 A C 2.449 180.073 177.584 0.067 0.000 1.181 341 A CA 1.744 53.790 52.037 0.016 0.000 0.623 341 A CB -0.517 18.482 19.000 -0.003 0.000 0.818 341 A HN 0.474 nan 8.150 nan 0.000 0.443 342 R N -1.750 118.795 120.500 0.075 0.000 2.073 342 R HA -0.182 4.161 4.340 0.004 0.000 0.234 342 R C 2.003 178.498 176.300 0.324 0.000 1.134 342 R CA 1.620 57.820 56.100 0.166 0.000 0.952 342 R CB -0.329 30.075 30.300 0.173 0.000 0.850 342 R HN 0.723 nan 8.270 nan 0.000 0.433 343 W N 0.974 122.315 121.300 0.068 0.000 2.388 343 W HA -0.026 4.633 4.660 -0.001 0.000 0.294 343 W C 2.175 178.750 176.519 0.092 0.000 1.212 343 W CA 0.549 57.954 57.345 0.100 0.000 1.271 343 W CB -0.594 28.920 29.460 0.090 0.000 1.126 343 W HN 0.067 nan 8.180 nan 0.000 0.535 344 R N -0.165 120.511 120.500 0.294 0.000 2.081 344 R HA -0.112 4.230 4.340 0.004 0.000 0.235 344 R C 2.344 178.728 176.300 0.141 0.000 1.131 344 R CA 1.834 58.043 56.100 0.181 0.000 0.960 344 R CB -0.776 29.596 30.300 0.121 0.000 0.856 344 R HN 0.010 nan 8.270 nan 0.000 0.436 345 S N 0.810 116.586 115.700 0.127 0.000 2.353 345 S HA -0.199 4.273 4.470 0.004 0.000 0.222 345 S C 2.104 176.757 174.600 0.088 0.000 1.035 345 S CA 1.483 59.735 58.200 0.085 0.000 1.025 345 S CB -0.296 62.941 63.200 0.062 0.000 0.902 345 S HN 0.502 nan 8.310 nan 0.000 0.440 346 A N 1.348 124.241 122.820 0.123 0.000 1.902 346 A HA -0.110 4.212 4.320 0.004 0.000 0.217 346 A C 2.354 180.053 177.584 0.191 0.000 1.181 346 A CA 2.063 54.166 52.037 0.110 0.000 0.623 346 A CB -1.252 17.824 19.000 0.127 0.000 0.818 346 A HN 0.643 nan 8.150 nan 0.000 0.443 347 T N -3.197 111.488 114.554 0.218 0.000 3.118 347 T HA 0.371 4.723 4.350 0.004 0.000 0.260 347 T C 1.413 176.187 174.700 0.123 0.000 1.139 347 T CA 1.018 63.230 62.100 0.188 0.000 1.085 347 T CB -0.020 68.931 68.868 0.139 0.000 0.934 347 T HN 0.477 nan 8.240 nan 0.000 0.518 348 A N 0.782 123.663 122.820 0.102 0.000 2.238 348 A HA 0.501 4.823 4.320 0.004 0.000 0.210 348 A C 0.951 178.568 177.584 0.055 0.000 1.179 348 A CA -0.367 51.712 52.037 0.070 0.000 0.827 348 A CB -0.398 18.637 19.000 0.058 0.000 0.856 348 A HN 0.558 nan 8.150 nan 0.000 0.488 349 L N 0.749 122.007 121.223 0.059 0.000 2.514 349 L HA 0.058 4.401 4.340 0.004 0.000 0.280 349 L C -0.844 176.050 176.870 0.041 0.000 1.223 349 L CA -1.084 53.776 54.840 0.034 0.000 0.864 349 L CB 0.435 42.501 42.059 0.011 0.000 1.118 349 L HN 0.186 nan 8.230 nan 0.000 0.494 350 P HA -0.079 nan 4.420 nan 0.000 0.225 350 P C -0.382 176.939 177.300 0.035 0.000 1.156 350 P CA 0.979 64.097 63.100 0.029 0.000 0.787 350 P CB 0.253 31.965 31.700 0.020 0.000 0.802 351 E N -1.367 118.848 120.200 0.025 0.000 2.390 351 E HA 0.738 5.090 4.350 0.004 0.000 0.280 351 E C -1.625 174.975 176.600 0.001 0.000 0.992 351 E CA -1.246 55.171 56.400 0.027 0.000 0.790 351 E CB 1.792 31.499 29.700 0.012 0.000 1.248 351 E HN -0.026 nan 8.360 nan 0.000 0.447 352 A N 1.242 124.079 122.820 0.028 0.000 2.581 352 A HA 0.745 5.067 4.320 0.004 0.000 0.290 352 A C -2.966 174.640 177.584 0.037 0.000 1.119 352 A CA -1.486 50.536 52.037 -0.025 0.000 0.670 352 A CB 1.078 20.085 19.000 0.012 0.000 1.280 352 A HN 0.468 nan 8.150 nan 0.000 0.425 353 P HA 0.206 nan 4.420 nan 0.000 0.269 353 P C -0.650 176.841 177.300 0.319 0.000 1.217 353 P CA 0.183 63.336 63.100 0.088 0.000 0.783 353 P CB 0.271 31.954 31.700 -0.027 0.000 0.898 354 D N 0.432 120.976 120.400 0.240 0.000 2.472 354 D HA 0.151 4.793 4.640 0.004 0.000 0.237 354 D C 0.525 177.001 176.300 0.293 0.000 1.141 354 D CA 0.254 54.384 54.000 0.216 0.000 0.875 354 D CB 0.351 41.228 40.800 0.128 0.000 1.192 354 D HN 0.290 nan 8.370 nan 0.000 0.450 355 A N 2.605 125.496 122.820 0.117 0.000 2.390 355 A HA 0.107 4.429 4.320 0.004 0.000 0.232 355 A C 1.873 179.373 177.584 -0.139 0.000 1.233 355 A CA -0.032 51.919 52.037 -0.144 0.000 0.907 355 A CB -0.072 18.642 19.000 -0.477 0.000 0.967 355 A HN 0.644 nan 8.150 nan 0.000 0.512 356 T N 0.353 114.880 114.554 -0.046 0.000 2.635 356 T HA -0.214 4.138 4.350 0.004 0.000 0.267 356 T C 1.589 176.256 174.700 -0.056 0.000 1.040 356 T CA 2.180 64.250 62.100 -0.049 0.000 1.156 356 T CB -0.280 68.579 68.868 -0.016 0.000 0.863 356 T HN 0.613 nan 8.240 nan 0.000 0.430 357 D N 0.124 120.510 120.400 -0.023 0.000 2.123 357 D HA -0.043 4.600 4.640 0.004 0.000 0.200 357 D C 2.099 178.374 176.300 -0.042 0.000 0.976 357 D CA 0.466 54.453 54.000 -0.021 0.000 0.831 357 D CB -0.330 40.479 40.800 0.016 0.000 0.974 357 D HN 0.130 nan 8.370 nan 0.000 0.469 358 V N 0.176 120.060 119.914 -0.049 0.000 2.407 358 V HA -0.186 3.936 4.120 0.004 0.000 0.248 358 V C 2.168 178.183 176.094 -0.131 0.000 1.055 358 V CA 1.410 63.664 62.300 -0.077 0.000 1.049 358 V CB -0.319 31.430 31.823 -0.123 0.000 0.662 358 V HN 0.283 nan 8.190 nan 0.000 0.455 359 I N 0.204 120.670 120.570 -0.172 0.000 2.252 359 I HA -0.164 4.009 4.170 0.004 0.000 0.245 359 I C 2.705 178.753 176.117 -0.116 0.000 1.102 359 I CA 1.416 62.620 61.300 -0.160 0.000 1.385 359 I CB -0.685 37.213 38.000 -0.170 0.000 1.064 359 I HN 0.356 nan 8.210 nan 0.000 0.414 360 A N 0.953 123.711 122.820 -0.103 0.000 1.908 360 A HA -0.227 4.095 4.320 0.004 0.000 0.218 360 A C 2.403 179.905 177.584 -0.135 0.000 1.181 360 A CA 1.667 53.644 52.037 -0.100 0.000 0.627 360 A CB -0.597 18.353 19.000 -0.083 0.000 0.818 360 A HN 0.320 nan 8.150 nan 0.000 0.445 361 R N -0.880 119.531 120.500 -0.150 0.000 2.075 361 R HA -0.054 4.288 4.340 0.004 0.000 0.232 361 R C 2.061 178.213 176.300 -0.245 0.000 1.126 361 R CA 1.325 57.265 56.100 -0.268 0.000 0.963 361 R CB -0.569 29.627 30.300 -0.173 0.000 0.858 361 R HN 0.382 nan 8.270 nan 0.000 0.435 362 V N 1.117 120.999 119.914 -0.052 0.000 2.287 362 V HA -0.290 3.832 4.120 0.004 0.000 0.248 362 V C 2.309 178.402 176.094 -0.001 0.000 1.053 362 V CA 1.835 64.162 62.300 0.044 0.000 1.027 362 V CB -0.463 31.346 31.823 -0.023 0.000 0.646 362 V HN 0.307 nan 8.190 nan 0.000 0.447 363 R N -0.536 119.927 120.500 -0.061 0.000 2.081 363 R HA -0.203 4.140 4.340 0.004 0.000 0.235 363 R C 2.443 178.707 176.300 -0.060 0.000 1.131 363 R CA 1.738 57.804 56.100 -0.057 0.000 0.960 363 R CB -0.347 29.914 30.300 -0.066 0.000 0.856 363 R HN 0.613 nan 8.270 nan 0.000 0.436 364 Q N -0.740 118.982 119.800 -0.129 0.000 2.061 364 Q HA -0.199 4.143 4.340 0.004 0.000 0.204 364 Q C 1.736 177.684 176.000 -0.087 0.000 0.984 364 Q CA 1.677 57.385 55.803 -0.159 0.000 0.846 364 Q CB -0.151 28.412 28.738 -0.292 0.000 0.902 364 Q HN 0.374 nan 8.270 nan 0.000 0.421 365 Y N 0.456 120.754 120.300 -0.003 0.000 2.200 365 Y HA -0.160 4.393 4.550 0.006 0.000 0.290 365 Y C 2.023 177.926 175.900 0.006 0.000 1.137 365 Y CA 0.813 58.918 58.100 0.009 0.000 1.163 365 Y CB -0.422 38.044 38.460 0.010 0.000 0.988 365 Y HN 0.071 nan 8.280 nan 0.000 0.518 366 L N -0.996 120.309 121.223 0.138 0.000 2.093 366 L HA -0.174 4.168 4.340 0.004 0.000 0.208 366 L C 2.541 179.422 176.870 0.018 0.000 1.085 366 L CA 1.075 55.936 54.840 0.034 0.000 0.755 366 L CB -0.828 41.211 42.059 -0.034 0.000 0.904 366 L HN 0.176 nan 8.230 nan 0.000 0.435 367 A N -0.898 121.937 122.820 0.025 0.000 2.067 367 A HA -0.179 4.143 4.320 0.004 0.000 0.219 367 A C 1.123 178.744 177.584 0.061 0.000 1.158 367 A CA 0.943 52.996 52.037 0.026 0.000 0.661 367 A CB -0.404 18.607 19.000 0.018 0.000 0.801 367 A HN 0.315 nan 8.150 nan 0.000 0.452 368 D N 0.482 120.940 120.400 0.096 0.000 2.619 368 D HA 0.262 4.904 4.640 0.004 0.000 0.224 368 D C -0.235 176.170 176.300 0.175 0.000 1.133 368 D CA -0.025 54.052 54.000 0.128 0.000 1.017 368 D CB -0.680 40.205 40.800 0.141 0.000 1.077 368 D HN 0.244 nan 8.370 nan 0.000 0.503 369 D N 2.844 123.355 120.400 0.184 0.000 2.708 369 D HA -0.254 4.388 4.640 0.004 0.000 0.236 369 D C -0.020 176.499 176.300 0.365 0.000 1.146 369 D CA 0.580 54.760 54.000 0.298 0.000 0.662 369 D CB -1.215 39.815 40.800 0.383 0.000 1.059 369 D HN 0.630 nan 8.370 nan 0.000 0.428 370 L N -1.503 119.803 121.223 0.139 0.000 3.601 370 L HA -0.249 4.094 4.340 0.004 0.000 0.469 370 L C 0.157 177.141 176.870 0.190 0.000 1.294 370 L CA 0.810 55.670 54.840 0.032 0.000 0.829 370 L CB -1.110 40.809 42.059 -0.234 0.000 1.628 370 L HN 0.296 nan 8.230 nan 0.000 0.868 371 D N 0.955 121.479 120.400 0.206 0.000 2.600 371 D HA 0.101 4.743 4.640 0.004 0.000 0.226 371 D C 1.670 178.023 176.300 0.088 0.000 1.119 371 D CA 0.679 54.797 54.000 0.197 0.000 1.051 371 D CB 0.521 41.401 40.800 0.133 0.000 1.106 371 D HN 0.522 nan 8.370 nan 0.000 0.491 372 T N -0.668 113.935 114.554 0.081 0.000 2.821 372 T HA -0.055 4.297 4.350 0.004 0.000 0.267 372 T C -0.892 173.837 174.700 0.049 0.000 1.046 372 T CA 0.412 62.519 62.100 0.011 0.000 1.139 372 T CB -0.887 67.936 68.868 -0.075 0.000 0.871 372 T HN 0.182 nan 8.240 nan 0.000 0.454 373 P HA -0.030 nan 4.420 nan 0.000 0.215 373 P C 1.549 178.809 177.300 -0.066 0.000 1.153 373 P CA 1.259 64.374 63.100 0.024 0.000 0.853 373 P CB -0.050 31.662 31.700 0.021 0.000 0.788 374 K N -0.701 119.574 120.400 -0.209 0.000 2.103 374 K HA 0.018 4.340 4.320 0.004 0.000 0.204 374 K C 2.150 178.465 176.600 -0.476 0.000 1.052 374 K CA 1.236 57.203 56.287 -0.533 0.000 0.945 374 K CB -0.571 31.276 32.500 -1.088 0.000 0.722 374 K HN 0.025 nan 8.250 nan 0.000 0.443 375 A N 1.426 124.133 122.820 -0.188 0.000 1.877 375 A HA -0.164 4.158 4.320 0.004 0.000 0.216 375 A C 2.052 179.705 177.584 0.114 0.000 1.186 375 A CA 1.305 53.388 52.037 0.077 0.000 0.620 375 A CB -0.504 18.558 19.000 0.104 0.000 0.822 375 A HN 0.089 nan 8.150 nan 0.000 0.443 376 L N -0.351 120.969 121.223 0.162 0.000 2.042 376 L HA -0.154 4.189 4.340 0.004 0.000 0.210 376 L C 2.984 180.031 176.870 0.295 0.000 1.076 376 L CA 1.986 57.035 54.840 0.348 0.000 0.749 376 L CB -0.942 41.289 42.059 0.287 0.000 0.893 376 L HN 0.406 nan 8.230 nan 0.000 0.432 377 A N -0.972 121.928 122.820 0.132 0.000 1.930 377 A HA -0.105 4.217 4.320 0.004 0.000 0.217 377 A C 2.488 180.145 177.584 0.121 0.000 1.175 377 A CA 1.627 53.728 52.037 0.106 0.000 0.627 377 A CB -0.869 18.143 19.000 0.020 0.000 0.815 377 A HN 0.390 nan 8.150 nan 0.000 0.443 378 A N -0.213 122.671 122.820 0.106 0.000 1.902 378 A HA -0.058 4.264 4.320 0.004 0.000 0.217 378 A C 2.169 179.822 177.584 0.114 0.000 1.181 378 A CA 1.552 53.679 52.037 0.150 0.000 0.623 378 A CB -0.608 18.539 19.000 0.245 0.000 0.818 378 A HN 0.465 nan 8.150 nan 0.000 0.443 379 L N -0.554 120.692 121.223 0.038 0.000 2.056 379 L HA -0.183 4.159 4.340 0.004 0.000 0.207 379 L C 2.159 179.026 176.870 -0.006 0.000 1.078 379 L CA 1.322 56.064 54.840 -0.164 0.000 0.749 379 L CB -0.639 41.031 42.059 -0.648 0.000 0.901 379 L HN 0.295 nan 8.230 nan 0.000 0.433 380 D N 0.201 120.755 120.400 0.257 0.000 2.116 380 D HA -0.184 4.459 4.640 0.004 0.000 0.193 380 D C 2.096 178.518 176.300 0.203 0.000 0.998 380 D CA 1.685 55.894 54.000 0.349 0.000 0.836 380 D CB -0.476 40.507 40.800 0.304 0.000 0.951 380 D HN 0.370 nan 8.370 nan 0.000 0.449 381 G N -0.283 108.619 108.800 0.170 0.000 2.446 381 G HA2 -0.279 3.683 3.960 0.004 0.000 0.217 381 G HA3 -0.279 3.683 3.960 0.004 0.000 0.217 381 G C 1.578 176.562 174.900 0.139 0.000 1.168 381 G CA 0.767 45.950 45.100 0.139 0.000 0.771 381 G HN 0.348 nan 8.290 nan 0.000 0.551 382 W N 0.631 121.928 121.300 -0.004 0.000 2.358 382 W HA -0.159 4.503 4.660 0.004 0.000 0.303 382 W C 2.594 179.095 176.519 -0.030 0.000 1.208 382 W CA 1.654 58.985 57.345 -0.024 0.000 1.274 382 W CB -0.484 28.935 29.460 -0.068 0.000 1.138 382 W HN 0.221 nan 8.180 nan 0.000 0.515 383 C N -0.174 119.228 119.300 0.170 0.000 2.429 383 C HA -0.182 4.280 4.460 0.004 0.000 0.277 383 C C 2.618 177.535 174.990 -0.123 0.000 1.262 383 C CA 1.833 60.865 59.018 0.025 0.000 1.733 383 C CB -1.424 26.436 27.740 0.201 0.000 2.010 383 C HN 0.397 nan 8.230 nan 0.000 0.483 384 T N 0.686 115.209 114.554 -0.052 0.000 2.746 384 T HA -0.148 4.204 4.350 0.004 0.000 0.267 384 T C 1.310 175.876 174.700 -0.223 0.000 1.039 384 T CA 1.710 63.750 62.100 -0.099 0.000 1.142 384 T CB -0.402 68.448 68.868 -0.030 0.000 0.866 384 T HN 0.491 nan 8.240 nan 0.000 0.444 385 D N 1.314 121.597 120.400 -0.196 0.000 2.117 385 D HA -0.018 4.624 4.640 0.004 0.000 0.197 385 D C 2.342 178.451 176.300 -0.319 0.000 0.987 385 D CA 1.262 55.160 54.000 -0.170 0.000 0.829 385 D CB -0.500 40.255 40.800 -0.075 0.000 0.961 385 D HN 0.394 nan 8.370 nan 0.000 0.460 386 A N 0.395 122.884 122.820 -0.552 0.000 1.902 386 A HA -0.114 4.208 4.320 0.004 0.000 0.217 386 A C 2.380 179.754 177.584 -0.350 0.000 1.181 386 A CA 0.972 52.651 52.037 -0.596 0.000 0.623 386 A CB -0.718 17.666 19.000 -1.027 0.000 0.818 386 A HN 0.213 nan 8.150 nan 0.000 0.443 387 L N -0.798 120.245 121.223 -0.300 0.000 2.109 387 L HA -0.098 4.245 4.340 0.004 0.000 0.207 387 L C 2.809 179.531 176.870 -0.247 0.000 1.086 387 L CA 1.341 56.054 54.840 -0.212 0.000 0.760 387 L CB -0.292 41.677 42.059 -0.151 0.000 0.910 387 L HN 0.315 nan 8.230 nan 0.000 0.437 388 S N -1.297 114.170 115.700 -0.389 0.000 2.348 388 S HA -0.073 4.399 4.470 0.004 0.000 0.219 388 S C 1.593 175.904 174.600 -0.482 0.000 1.033 388 S CA 1.042 58.900 58.200 -0.569 0.000 0.974 388 S CB -0.133 62.427 63.200 -1.067 0.000 0.868 388 S HN 0.323 nan 8.310 nan 0.000 0.459 389 Y N 0.938 121.166 120.300 -0.120 0.000 2.498 389 Y HA 0.430 4.980 4.550 -0.001 0.000 0.259 389 Y C 1.610 177.426 175.900 -0.141 0.000 1.086 389 Y CA -0.245 57.788 58.100 -0.111 0.000 1.287 389 Y CB -0.617 37.782 38.460 -0.101 0.000 1.146 389 Y HN 0.348 nan 8.280 nan 0.000 0.523 390 G N 0.032 108.786 108.800 -0.076 0.000 2.698 390 G HA2 0.227 4.189 3.960 0.004 0.000 0.233 390 G HA3 0.227 4.189 3.960 0.004 0.000 0.233 390 G C 0.091 174.882 174.900 -0.181 0.000 1.352 390 G CA -0.166 44.848 45.100 -0.144 0.000 0.879 390 G HN 0.975 nan 8.290 nan 0.000 0.567 391 G N -3.687 104.950 108.800 -0.273 0.000 2.340 391 G HA2 0.665 4.628 3.960 0.004 0.000 0.299 391 G HA3 0.665 4.628 3.960 0.004 0.000 0.299 391 G C -0.436 174.185 174.900 -0.466 0.000 1.291 391 G CA 0.537 45.418 45.100 -0.365 0.000 0.841 391 G HN 1.379 nan 8.290 nan 0.000 0.500 392 H N -0.895 118.192 119.070 0.028 0.000 2.893 392 H HA 0.312 4.871 4.556 0.004 0.000 0.270 392 H C -0.274 175.077 175.328 0.039 0.000 1.095 392 H CA -0.222 55.843 56.048 0.029 0.000 1.186 392 H CB 1.087 30.862 29.762 0.022 0.000 1.562 392 H HN 0.293 nan 8.280 nan 0.000 0.536 393 D N 1.559 122.038 120.400 0.131 0.000 2.339 393 D HA -0.011 4.631 4.640 0.004 0.000 0.241 393 D C 1.152 177.510 176.300 0.097 0.000 1.183 393 D CA 0.114 54.183 54.000 0.115 0.000 0.859 393 D CB 1.134 42.010 40.800 0.127 0.000 1.067 393 D HN 0.391 nan 8.370 nan 0.000 0.484 394 T N 0.616 115.217 114.554 0.078 0.000 3.113 394 T HA 0.035 4.387 4.350 0.004 0.000 0.256 394 T C 0.984 175.720 174.700 0.061 0.000 1.131 394 T CA 0.412 62.551 62.100 0.064 0.000 1.074 394 T CB 0.311 69.210 68.868 0.051 0.000 0.944 394 T HN 0.297 nan 8.240 nan 0.000 0.516 395 E N 1.477 121.714 120.200 0.062 0.000 2.413 395 E HA 0.057 4.410 4.350 0.004 0.000 0.203 395 E C 2.458 179.084 176.600 0.044 0.000 0.957 395 E CA 0.833 57.259 56.400 0.043 0.000 0.950 395 E CB 0.209 29.926 29.700 0.028 0.000 0.957 395 E HN 0.713 nan 8.360 nan 0.000 0.497 396 S N 1.660 117.410 115.700 0.083 0.000 2.382 396 S HA -0.072 4.400 4.470 0.004 0.000 0.228 396 S C -0.828 173.817 174.600 0.075 0.000 1.027 396 S CA 0.782 59.034 58.200 0.086 0.000 0.991 396 S CB -1.379 61.960 63.200 0.232 0.000 0.823 396 S HN 0.033 nan 8.310 nan 0.000 0.469 397 P HA -0.068 nan 4.420 nan 0.000 0.215 397 P C 1.636 178.964 177.300 0.047 0.000 1.157 397 P CA 1.336 64.552 63.100 0.193 0.000 0.868 397 P CB -0.085 31.721 31.700 0.176 0.000 0.788 398 R N -1.277 119.240 120.500 0.028 0.000 2.115 398 R HA -0.066 4.276 4.340 0.004 0.000 0.230 398 R C 2.190 178.463 176.300 -0.045 0.000 1.111 398 R CA 0.763 56.863 56.100 -0.000 0.000 0.976 398 R CB -1.127 29.179 30.300 0.009 0.000 0.870 398 R HN 0.157 nan 8.270 nan 0.000 0.445 399 L N 0.656 121.836 121.223 -0.071 0.000 2.017 399 L HA -0.155 4.187 4.340 0.004 0.000 0.208 399 L C 2.106 178.860 176.870 -0.192 0.000 1.073 399 L CA 1.594 56.365 54.840 -0.116 0.000 0.745 399 L CB -0.408 41.580 42.059 -0.120 0.000 0.894 399 L HN -0.113 nan 8.230 nan 0.000 0.432 400 V N -0.074 119.656 119.914 -0.307 0.000 2.343 400 V HA -0.302 3.820 4.120 0.004 0.000 0.247 400 V C 2.773 178.721 176.094 -0.243 0.000 1.051 400 V CA 1.599 63.643 62.300 -0.426 0.000 1.036 400 V CB -1.325 30.017 31.823 -0.802 0.000 0.654 400 V HN 0.607 nan 8.190 nan 0.000 0.451 401 A N 0.838 123.578 122.820 -0.133 0.000 1.908 401 A HA -0.264 4.058 4.320 0.004 0.000 0.218 401 A C 2.518 180.079 177.584 -0.039 0.000 1.181 401 A CA 2.768 54.778 52.037 -0.045 0.000 0.627 401 A CB -1.081 17.922 19.000 0.005 0.000 0.818 401 A HN 0.652 nan 8.150 nan 0.000 0.445 402 T N -3.507 111.014 114.554 -0.054 0.000 2.867 402 T HA -0.111 4.241 4.350 0.004 0.000 0.268 402 T C 1.790 176.458 174.700 -0.052 0.000 1.057 402 T CA 1.997 64.073 62.100 -0.040 0.000 1.136 402 T CB -0.929 67.915 68.868 -0.039 0.000 0.874 402 T HN 0.322 nan 8.240 nan 0.000 0.466 403 T N 1.862 116.360 114.554 -0.093 0.000 2.708 403 T HA -0.026 4.326 4.350 0.004 0.000 0.266 403 T C 2.124 176.780 174.700 -0.073 0.000 1.037 403 T CA 1.278 63.317 62.100 -0.102 0.000 1.146 403 T CB -0.611 68.158 68.868 -0.164 0.000 0.865 403 T HN 0.245 nan 8.240 nan 0.000 0.435 404 V N 1.937 121.805 119.914 -0.075 0.000 2.407 404 V HA -0.167 3.955 4.120 0.004 0.000 0.248 404 V C 2.460 178.594 176.094 0.065 0.000 1.055 404 V CA 1.805 64.108 62.300 0.004 0.000 1.049 404 V CB -0.555 31.285 31.823 0.029 0.000 0.662 404 V HN 0.457 nan 8.190 nan 0.000 0.455 405 D N 0.387 120.812 120.400 0.042 0.000 2.084 405 D HA -0.131 4.511 4.640 0.004 0.000 0.194 405 D C 2.189 178.507 176.300 0.031 0.000 0.990 405 D CA 1.791 55.819 54.000 0.047 0.000 0.826 405 D CB -0.147 40.671 40.800 0.030 0.000 0.971 405 D HN 0.343 nan 8.370 nan 0.000 0.453 406 A N 0.213 123.036 122.820 0.005 0.000 1.877 406 A HA -0.079 4.244 4.320 0.004 0.000 0.216 406 A C 2.576 180.158 177.584 -0.004 0.000 1.186 406 A CA 1.335 53.370 52.037 -0.004 0.000 0.620 406 A CB -0.671 18.319 19.000 -0.018 0.000 0.822 406 A HN 0.367 nan 8.150 nan 0.000 0.443 407 L N -1.629 119.589 121.223 -0.008 0.000 2.168 407 L HA 0.120 4.462 4.340 0.004 0.000 0.203 407 L C 2.018 178.882 176.870 -0.010 0.000 1.078 407 L CA 0.578 55.404 54.840 -0.023 0.000 0.780 407 L CB -0.235 41.798 42.059 -0.044 0.000 0.939 407 L HN 0.279 nan 8.230 nan 0.000 0.451 408 L N -0.754 120.499 121.223 0.050 0.000 2.664 408 L HA 0.293 4.636 4.340 0.004 0.000 0.233 408 L C 1.344 178.361 176.870 0.245 0.000 1.113 408 L CA 0.427 55.350 54.840 0.138 0.000 0.896 408 L CB 0.149 42.340 42.059 0.220 0.000 1.163 408 L HN 0.421 nan 8.230 nan 0.000 0.497 409 G N 0.967 109.855 108.800 0.147 0.000 2.168 409 G HA2 -0.255 3.707 3.960 0.004 0.000 0.257 409 G HA3 -0.255 3.707 3.960 0.004 0.000 0.257 409 G C 0.181 175.155 174.900 0.124 0.000 0.997 409 G CA 0.220 45.394 45.100 0.123 0.000 0.708 409 G HN 0.136 nan 8.290 nan 0.000 0.520 410 V N 0.892 120.901 119.914 0.160 0.000 2.432 410 V HA 0.434 4.556 4.120 0.004 0.000 0.275 410 V C 0.104 176.275 176.094 0.128 0.000 1.043 410 V CA -0.404 61.991 62.300 0.158 0.000 0.925 410 V CB 1.777 33.749 31.823 0.250 0.000 0.985 410 V HN 0.313 nan 8.190 nan 0.000 0.466 411 D N 5.399 125.854 120.400 0.092 0.000 2.479 411 D HA 0.350 4.992 4.640 0.004 0.000 0.218 411 D C 0.073 176.423 176.300 0.084 0.000 1.131 411 D CA -0.095 53.949 54.000 0.073 0.000 0.916 411 D CB 0.368 41.195 40.800 0.045 0.000 1.022 411 D HN 0.361 nan 8.370 nan 0.000 0.515 412 L N 0.000 121.287 121.223 0.106 0.000 2.949 412 L HA 0.000 4.342 4.340 0.004 0.000 0.249 412 L CA 0.000 54.911 54.840 0.119 0.000 0.813 412 L CB 0.000 42.153 42.059 0.157 0.000 0.961 412 L HN 0.000 nan 8.230 nan 0.000 0.502