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 2dfv_1_B DATA FIRST_RESID 3 DATA SEQUENCE EKXVAIXKTK PGYGAELVEV DVPKPGPGEV LIKVLATSIC GTDLHIYEWN DATA SEQUENCE EWAQSRIKPP QIXGHEVAGE VVEIGPGVEG IEVGDYVSVE THIVCGKCYA DATA SEQUENCE CRRGQYHVCQ NTKIFGVDTD GVFAEYAVVP AQNIWKNPKS IPPEYATLQE DATA SEQUENCE PLGNAVDTVL AGPISGKSVL ITGAGPLGLL GIAVAKASGA YPVIVSEPSD DATA SEQUENCE FRRELAKKVG ADYVINPFEE DVVKEVXDIT DGNGVDVFLE FSGAPKALEQ DATA SEQUENCE GLQAVTPAGR VSLLGLYPGK VTIDFNNLII FKALTIYGIT GRHLWETWYT DATA SEQUENCE VSRLLQSGKL NLDPIITHKY KGFDKYEEAF ELXRAGKTGK VVFXLK 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.601 176.600 0.001 0.000 1.382 3 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 7 A N 6.730 129.486 122.820 -0.106 0.000 2.449 7 A HA 0.918 5.238 4.320 -0.000 0.000 0.302 7 A C -0.663 176.712 177.584 -0.349 0.000 1.048 7 A CA -0.672 51.231 52.037 -0.223 0.000 0.708 7 A CB 1.492 20.425 19.000 -0.112 0.000 1.274 7 A HN 0.988 nan 8.150 nan 0.000 0.410 11 T N -0.112 114.345 114.554 -0.162 0.000 2.978 11 T HA 0.083 4.433 4.350 -0.000 0.000 0.262 11 T C 0.506 175.104 174.700 -0.170 0.000 1.063 11 T CA 0.878 62.894 62.100 -0.140 0.000 1.140 11 T CB -0.279 68.518 68.868 -0.119 0.000 0.886 11 T HN 0.563 nan 8.240 nan 0.000 0.470 12 K N 0.077 120.323 120.400 -0.257 0.000 2.578 12 K HA 0.586 4.906 4.320 -0.000 0.000 0.287 12 K C -3.582 172.668 176.600 -0.585 0.000 1.010 12 K CA -2.288 53.814 56.287 -0.309 0.000 0.889 12 K CB 0.499 32.862 32.500 -0.227 0.000 1.514 12 K HN -0.253 nan 8.250 nan 0.000 0.424 13 P HA 0.211 nan 4.420 nan 0.000 0.264 13 P C -0.345 176.401 177.300 -0.924 0.000 1.183 13 P CA 1.024 63.466 63.100 -1.097 0.000 0.763 13 P CB 0.532 32.017 31.700 -0.358 0.000 0.807 14 G N 1.557 109.557 108.800 -1.333 0.000 2.340 14 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.527 14 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.527 14 G C -1.682 173.015 174.900 -0.337 0.000 1.381 14 G CA -1.082 43.701 45.100 -0.529 0.000 1.001 14 G HN 0.365 nan 8.290 nan 0.000 0.626 15 Y N 1.369 121.558 120.300 -0.186 0.000 2.712 15 Y HA 0.376 4.926 4.550 -0.000 0.000 0.333 15 Y C 1.258 176.920 175.900 -0.396 0.000 1.225 15 Y CA 2.647 60.633 58.100 -0.191 0.000 1.499 15 Y CB 0.615 39.012 38.460 -0.105 0.000 1.288 15 Y HN 2.448 nan 8.280 nan 0.000 0.575 16 G N 2.343 110.468 108.800 -1.125 0.000 2.627 16 G HA2 0.360 4.320 3.960 -0.000 0.000 0.214 16 G HA3 0.360 4.320 3.960 -0.000 0.000 0.214 16 G C -1.395 173.023 174.900 -0.803 0.000 1.331 16 G CA -0.409 43.861 45.100 -1.384 0.000 0.891 16 G HN 1.566 nan 8.290 nan 0.000 0.539 17 A N -0.974 121.633 122.820 -0.354 0.000 2.610 17 A HA 0.844 5.164 4.320 -0.000 0.000 0.291 17 A C -0.724 176.880 177.584 0.033 0.000 1.086 17 A CA 0.103 52.075 52.037 -0.109 0.000 0.677 17 A CB 1.463 20.460 19.000 -0.005 0.000 1.278 17 A HN 0.989 nan 8.150 nan 0.000 0.414 18 E N -0.170 119.982 120.200 -0.080 0.000 2.227 18 E HA 0.502 4.852 4.350 -0.000 0.000 0.268 18 E C -1.602 174.868 176.600 -0.217 0.000 0.907 18 E CA -0.921 55.440 56.400 -0.065 0.000 0.786 18 E CB 2.481 32.145 29.700 -0.061 0.000 1.191 18 E HN 0.414 nan 8.360 nan 0.000 0.411 19 L N 3.829 124.941 121.223 -0.185 0.000 2.257 19 L HA 0.308 4.648 4.340 -0.000 0.000 0.290 19 L C -0.708 176.100 176.870 -0.104 0.000 1.044 19 L CA -0.313 54.383 54.840 -0.240 0.000 0.810 19 L CB 0.925 42.895 42.059 -0.148 0.000 1.193 19 L HN 0.399 nan 8.230 nan 0.000 0.425 20 V N 1.387 121.235 119.914 -0.110 0.000 3.141 20 V HA 0.705 4.824 4.120 -0.000 0.000 0.312 20 V C -0.698 175.373 176.094 -0.038 0.000 1.157 20 V CA -0.890 61.374 62.300 -0.059 0.000 1.041 20 V CB 2.159 33.946 31.823 -0.061 0.000 1.071 20 V HN 0.693 nan 8.190 nan 0.000 0.441 21 E N 0.976 121.167 120.200 -0.015 0.000 2.176 21 E HA 0.673 5.023 4.350 -0.000 0.000 0.267 21 E C -0.940 175.662 176.600 0.003 0.000 0.893 21 E CA -0.618 55.785 56.400 0.005 0.000 0.761 21 E CB 2.308 32.019 29.700 0.018 0.000 1.133 21 E HN 0.934 nan 8.360 nan 0.000 0.409 22 V N -0.786 119.136 119.914 0.013 0.000 3.141 22 V HA 0.467 4.586 4.120 -0.000 0.000 0.312 22 V C -0.426 175.682 176.094 0.023 0.000 1.157 22 V CA -1.247 61.059 62.300 0.010 0.000 1.041 22 V CB 1.963 33.786 31.823 -0.000 0.000 1.071 22 V HN 0.384 nan 8.190 nan 0.000 0.441 23 D N 1.439 121.847 120.400 0.013 0.000 2.455 23 D HA 0.264 4.904 4.640 -0.000 0.000 0.241 23 D C 0.184 176.495 176.300 0.019 0.000 1.138 23 D CA 0.288 54.294 54.000 0.010 0.000 0.877 23 D CB 1.325 42.125 40.800 -0.000 0.000 1.187 23 D HN 0.559 nan 8.370 nan 0.000 0.451 24 V N 5.601 125.518 119.914 0.005 0.000 2.540 24 V HA 0.058 4.178 4.120 -0.000 0.000 0.297 24 V C -1.471 174.612 176.094 -0.019 0.000 1.024 24 V CA -0.897 61.395 62.300 -0.014 0.000 1.105 24 V CB 0.144 31.873 31.823 -0.156 0.000 0.938 24 V HN 0.526 nan 8.190 nan 0.000 0.482 25 P HA 0.254 nan 4.420 nan 0.000 0.274 25 P C -0.845 176.455 177.300 -0.000 0.000 1.237 25 P CA -0.500 62.610 63.100 0.017 0.000 0.793 25 P CB 0.795 32.524 31.700 0.049 0.000 0.977 26 K N 2.039 122.440 120.400 0.003 0.000 2.235 26 K HA 0.354 4.674 4.320 -0.000 0.000 0.266 26 K C -2.255 174.353 176.600 0.014 0.000 0.980 26 K CA -1.866 54.419 56.287 -0.003 0.000 0.849 26 K CB 1.161 33.656 32.500 -0.008 0.000 1.098 26 K HN 0.387 nan 8.250 nan 0.000 0.445 27 P HA 0.050 nan 4.420 nan 0.000 0.270 27 P C 0.222 177.531 177.300 0.016 0.000 1.242 27 P CA -0.044 63.071 63.100 0.024 0.000 0.768 27 P CB 0.658 32.371 31.700 0.021 0.000 0.820 28 G N 4.988 113.801 108.800 0.020 0.000 2.494 28 G HA2 0.348 4.307 3.960 -0.000 0.000 0.270 28 G HA3 0.348 4.307 3.960 -0.000 0.000 0.270 28 G C -2.558 172.350 174.900 0.014 0.000 1.423 28 G CA -1.510 43.600 45.100 0.015 0.000 1.055 28 G HN 0.297 nan 8.290 nan 0.000 0.536 29 P HA 0.198 nan 4.420 nan 0.000 0.263 29 P C 0.677 177.984 177.300 0.011 0.000 1.195 29 P CA 1.565 64.671 63.100 0.009 0.000 0.762 29 P CB 0.773 32.479 31.700 0.010 0.000 0.799 30 G N 1.669 110.473 108.800 0.006 0.000 2.143 30 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.248 30 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.248 30 G C -0.146 174.757 174.900 0.005 0.000 0.991 30 G CA -0.193 44.909 45.100 0.004 0.000 0.689 30 G HN 0.560 nan 8.290 nan 0.000 0.522 31 E N -1.067 119.138 120.200 0.008 0.000 2.312 31 E HA 0.680 5.030 4.350 -0.000 0.000 0.267 31 E C 0.041 176.646 176.600 0.009 0.000 0.894 31 E CA -0.608 55.801 56.400 0.015 0.000 0.773 31 E CB 2.903 32.623 29.700 0.034 0.000 1.241 31 E HN 0.734 nan 8.360 nan 0.000 0.432 32 V N -0.654 119.266 119.914 0.010 0.000 3.074 32 V HA 0.688 4.808 4.120 -0.000 0.000 0.314 32 V C -1.208 174.913 176.094 0.045 0.000 1.117 32 V CA -1.038 61.271 62.300 0.015 0.000 1.014 32 V CB 1.754 33.575 31.823 -0.004 0.000 1.057 32 V HN 0.530 nan 8.190 nan 0.000 0.438 33 L N 3.611 124.868 121.223 0.057 0.000 2.333 33 L HA 0.782 5.122 4.340 -0.000 0.000 0.280 33 L C -0.452 176.498 176.870 0.134 0.000 1.004 33 L CA -0.380 54.520 54.840 0.100 0.000 0.820 33 L CB 1.365 43.469 42.059 0.075 0.000 1.247 33 L HN 0.871 nan 8.230 nan 0.000 0.416 34 I N 1.046 121.724 120.570 0.180 0.000 2.603 34 I HA 0.561 4.731 4.170 -0.000 0.000 0.300 34 I C -0.719 175.553 176.117 0.258 0.000 1.017 34 I CA -0.906 60.505 61.300 0.184 0.000 1.098 34 I CB 1.689 39.770 38.000 0.135 0.000 1.279 34 I HN 0.613 nan 8.210 nan 0.000 0.437 35 K N 4.624 125.141 120.400 0.194 0.000 2.227 35 K HA 0.462 4.782 4.320 -0.000 0.000 0.280 35 K C -0.993 175.601 176.600 -0.011 0.000 1.041 35 K CA -0.599 55.679 56.287 -0.015 0.000 0.905 35 K CB 1.474 33.974 32.500 -0.000 0.000 1.068 35 K HN 0.650 nan 8.250 nan 0.000 0.470 36 V N 6.912 126.794 119.914 -0.053 0.000 2.521 36 V HA 0.003 4.123 4.120 -0.000 0.000 0.286 36 V C 1.215 177.328 176.094 0.033 0.000 1.034 36 V CA 0.158 62.494 62.300 0.061 0.000 1.045 36 V CB 0.888 32.798 31.823 0.145 0.000 0.974 36 V HN 0.857 nan 8.190 nan 0.000 0.480 37 L N 3.676 124.954 121.223 0.091 0.000 2.362 37 L HA 0.545 4.885 4.340 -0.000 0.000 0.204 37 L C 0.854 177.772 176.870 0.080 0.000 1.060 37 L CA 0.774 55.656 54.840 0.070 0.000 0.827 37 L CB 0.183 42.305 42.059 0.106 0.000 1.027 37 L HN 0.737 nan 8.230 nan 0.000 0.474 38 A N -0.957 121.949 122.820 0.143 0.000 2.574 38 A HA 0.671 4.991 4.320 -0.000 0.000 0.297 38 A C -0.912 176.818 177.584 0.243 0.000 1.062 38 A CA -0.260 51.873 52.037 0.160 0.000 0.686 38 A CB 1.965 21.044 19.000 0.132 0.000 1.285 38 A HN -0.103 nan 8.150 nan 0.000 0.403 39 T N 0.211 114.954 114.554 0.314 0.000 2.932 39 T HA 0.737 5.087 4.350 -0.000 0.000 0.318 39 T C -0.749 174.206 174.700 0.426 0.000 1.265 39 T CA 0.324 62.689 62.100 0.442 0.000 1.036 39 T CB 1.239 70.499 68.868 0.654 0.000 1.209 39 T HN 1.800 nan 8.240 nan 0.000 0.484 40 S N 3.074 119.011 115.700 0.394 0.000 2.632 40 S HA 0.800 5.270 4.470 -0.000 0.000 0.289 40 S C -0.750 174.024 174.600 0.289 0.000 1.115 40 S CA -0.994 57.332 58.200 0.209 0.000 0.889 40 S CB 1.150 64.412 63.200 0.103 0.000 1.116 40 S HN 0.742 nan 8.310 nan 0.000 0.486 41 I N 0.983 121.605 120.570 0.088 0.000 2.359 41 I HA 0.404 4.574 4.170 -0.000 0.000 0.294 41 I C -0.014 176.126 176.117 0.039 0.000 0.987 41 I CA -0.704 60.673 61.300 0.129 0.000 1.225 41 I CB 1.263 39.122 38.000 -0.236 0.000 1.366 41 I HN 0.675 nan 8.210 nan 0.000 0.466 42 C N 4.178 123.515 119.300 0.061 0.000 2.358 42 C HA 0.528 4.988 4.460 -0.000 0.000 0.354 42 C C 1.905 176.918 174.990 0.039 0.000 1.183 42 C CA -0.108 58.932 59.018 0.038 0.000 2.150 42 C CB 0.923 28.685 27.740 0.036 0.000 2.361 42 C HN 1.038 nan 8.230 nan 0.000 0.535 43 G N 2.046 110.840 108.800 -0.010 0.000 2.450 43 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 43 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 43 G C 1.397 176.161 174.900 -0.227 0.000 1.130 43 G CA 1.743 46.755 45.100 -0.148 0.000 0.760 43 G HN 0.811 nan 8.290 nan 0.000 0.557 44 T N 1.172 115.733 114.554 0.012 0.000 2.665 44 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 44 T C 2.010 176.874 174.700 0.273 0.000 1.035 44 T CA 1.569 63.753 62.100 0.140 0.000 1.151 44 T CB -0.294 68.716 68.868 0.238 0.000 0.862 44 T HN 0.276 nan 8.240 nan 0.000 0.438 45 D N 0.879 121.442 120.400 0.271 0.000 2.117 45 D HA -0.049 4.591 4.640 -0.000 0.000 0.197 45 D C 2.091 178.676 176.300 0.476 0.000 0.987 45 D CA 0.601 54.846 54.000 0.408 0.000 0.829 45 D CB -0.465 40.647 40.800 0.519 0.000 0.961 45 D HN 0.200 nan 8.370 nan 0.000 0.460 46 L N 0.856 122.288 121.223 0.348 0.000 2.042 46 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 46 L C 2.000 179.006 176.870 0.227 0.000 1.076 46 L CA 1.910 56.924 54.840 0.290 0.000 0.749 46 L CB -0.712 41.390 42.059 0.071 0.000 0.893 46 L HN 0.112 nan 8.230 nan 0.000 0.432 47 H N -1.355 117.881 119.070 0.278 0.000 2.423 47 H HA -0.042 4.513 4.556 -0.000 0.000 0.297 47 H C 2.229 177.742 175.328 0.309 0.000 1.075 47 H CA 1.389 57.599 56.048 0.270 0.000 1.342 47 H CB 0.038 29.944 29.762 0.241 0.000 1.395 47 H HN 0.356 nan 8.280 nan 0.000 0.530 48 I N -0.234 120.611 120.570 0.458 0.000 2.286 48 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 48 I C 2.093 178.394 176.117 0.306 0.000 1.104 48 I CA 1.014 62.543 61.300 0.381 0.000 1.397 48 I CB -0.273 37.937 38.000 0.350 0.000 1.072 48 I HN 0.241 nan 8.210 nan 0.000 0.417 49 Y N 2.098 122.391 120.300 -0.013 0.000 2.081 49 Y HA -0.323 4.226 4.550 -0.000 0.000 0.280 49 Y C 2.452 178.142 175.900 -0.350 0.000 1.163 49 Y CA 2.002 59.906 58.100 -0.327 0.000 1.135 49 Y CB -0.215 37.819 38.460 -0.711 0.000 0.970 49 Y HN 0.160 nan 8.280 nan 0.000 0.498 50 E N -1.224 118.978 120.200 0.003 0.000 2.333 50 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 50 E C 0.090 176.857 176.600 0.279 0.000 1.007 50 E CA 0.670 57.101 56.400 0.051 0.000 0.845 50 E CB -0.258 29.631 29.700 0.315 0.000 0.766 50 E HN 0.580 nan 8.360 nan 0.000 0.507 51 W N 2.748 124.062 121.300 0.022 0.000 5.820 51 W HA -0.198 4.461 4.660 -0.001 0.000 0.415 51 W C -0.369 176.212 176.519 0.103 0.000 1.627 51 W CA 0.382 57.754 57.345 0.046 0.000 0.991 51 W CB -1.538 27.920 29.460 -0.004 0.000 2.842 51 W HN 0.201 nan 8.180 nan 0.000 1.416 52 N N 0.433 119.153 118.700 0.034 0.000 2.322 52 N HA 0.084 4.824 4.740 -0.000 0.000 0.270 52 N C 0.854 176.266 175.510 -0.163 0.000 1.286 52 N CA 0.866 53.915 53.050 -0.002 0.000 0.948 52 N CB 0.121 38.651 38.487 0.072 0.000 1.164 52 N HN 0.142 nan 8.380 nan 0.000 0.551 53 E N -0.924 119.230 120.200 -0.077 0.000 2.085 53 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 53 E C 1.509 178.033 176.600 -0.127 0.000 0.994 53 E CA 1.441 57.779 56.400 -0.104 0.000 0.801 53 E CB -0.383 29.300 29.700 -0.028 0.000 0.743 53 E HN 0.688 nan 8.360 nan 0.000 0.453 54 W N 0.812 121.992 121.300 -0.200 0.000 2.335 54 W HA -0.216 4.444 4.660 -0.000 0.000 0.311 54 W C 2.180 178.554 176.519 -0.241 0.000 1.213 54 W CA 2.487 59.724 57.345 -0.180 0.000 1.274 54 W CB -0.655 28.718 29.460 -0.146 0.000 1.148 54 W HN 0.087 nan 8.180 nan 0.000 0.498 55 A N 0.247 122.811 122.820 -0.427 0.000 1.933 55 A HA -0.272 4.047 4.320 -0.000 0.000 0.218 55 A C 1.890 178.788 177.584 -1.142 0.000 1.175 55 A CA 2.027 53.550 52.037 -0.857 0.000 0.628 55 A CB -0.950 17.750 19.000 -0.499 0.000 0.814 55 A HN 0.582 nan 8.150 nan 0.000 0.444 56 Q N 0.061 119.196 119.800 -1.108 0.000 2.061 56 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 56 Q C 2.449 178.157 176.000 -0.486 0.000 0.984 56 Q CA 2.098 57.358 55.803 -0.905 0.000 0.846 56 Q CB -0.346 28.053 28.738 -0.564 0.000 0.902 56 Q HN 0.854 nan 8.270 nan 0.000 0.421 57 S N -0.092 115.347 115.700 -0.435 0.000 2.447 57 S HA -0.127 4.342 4.470 -0.000 0.000 0.233 57 S C 1.826 176.208 174.600 -0.365 0.000 1.006 57 S CA 1.249 59.258 58.200 -0.319 0.000 0.957 57 S CB 0.081 63.132 63.200 -0.248 0.000 0.773 57 S HN 0.165 nan 8.310 nan 0.000 0.507 58 R N 0.042 120.202 120.500 -0.566 0.000 2.243 58 R HA 0.448 4.787 4.340 -0.000 0.000 0.193 58 R C 0.056 176.125 176.300 -0.385 0.000 0.933 58 R CA 0.135 55.908 56.100 -0.545 0.000 1.105 58 R CB -0.065 29.655 30.300 -0.967 0.000 1.169 58 R HN 0.318 nan 8.270 nan 0.000 0.599 59 I N 2.327 122.658 120.570 -0.399 0.000 2.519 59 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 59 I C -0.115 176.021 176.117 0.031 0.000 1.047 59 I CA -0.044 61.173 61.300 -0.139 0.000 1.381 59 I CB 1.280 39.283 38.000 0.005 0.000 1.417 59 I HN 0.151 nan 8.210 nan 0.000 0.540 60 K N 7.503 127.920 120.400 0.029 0.000 2.540 60 K HA 0.439 4.759 4.320 -0.000 0.000 0.218 60 K C -2.673 173.942 176.600 0.024 0.000 1.017 60 K CA -1.327 54.983 56.287 0.039 0.000 1.029 60 K CB 1.164 33.661 32.500 -0.004 0.000 1.348 60 K HN 0.285 nan 8.250 nan 0.000 0.508 61 P HA 0.315 nan 4.420 nan 0.000 0.278 61 P C -2.684 174.590 177.300 -0.043 0.000 1.258 61 P CA -1.387 61.696 63.100 -0.028 0.000 0.811 61 P CB 0.306 31.941 31.700 -0.108 0.000 1.063 62 P HA 0.231 nan 4.420 nan 0.000 0.280 62 P C -1.161 176.109 177.300 -0.051 0.000 1.244 62 P CA -0.084 62.979 63.100 -0.062 0.000 0.784 62 P CB 1.025 32.688 31.700 -0.061 0.000 0.913 63 Q N 2.345 122.112 119.800 -0.055 0.000 2.327 63 Q HA 0.378 4.718 4.340 -0.000 0.000 0.265 63 Q C -0.494 175.467 176.000 -0.065 0.000 0.993 63 Q CA -0.683 55.087 55.803 -0.056 0.000 0.885 63 Q CB 1.942 30.654 28.738 -0.043 0.000 1.379 63 Q HN 0.345 nan 8.270 nan 0.000 0.408 67 H N -2.088 116.826 119.070 -0.259 0.000 3.840 67 H HA 0.294 4.850 4.556 -0.000 0.000 0.253 67 H C 0.133 175.583 175.328 0.203 0.000 1.059 67 H CA 0.190 56.284 56.048 0.075 0.000 1.141 67 H CB 0.099 29.956 29.762 0.158 0.000 1.385 67 H HN 0.464 nan 8.280 nan 0.000 0.744 68 E N 2.085 122.327 120.200 0.070 0.000 2.257 68 E HA 0.409 4.758 4.350 -0.000 0.000 0.278 68 E C -0.904 175.852 176.600 0.259 0.000 1.049 68 E CA -0.395 56.142 56.400 0.229 0.000 0.876 68 E CB 2.525 32.314 29.700 0.148 0.000 1.035 68 E HN 0.153 nan 8.360 nan 0.000 0.419 69 V N 1.544 121.624 119.914 0.277 0.000 3.178 69 V HA 0.727 4.847 4.120 -0.000 0.000 0.302 69 V C -1.688 174.544 176.094 0.230 0.000 1.262 69 V CA -0.570 61.888 62.300 0.264 0.000 1.030 69 V CB 2.225 34.206 31.823 0.265 0.000 1.074 69 V HN 0.748 nan 8.190 nan 0.000 0.438 70 A N 2.736 125.687 122.820 0.219 0.000 2.371 70 A HA 1.037 5.357 4.320 -0.000 0.000 0.311 70 A C -0.150 177.572 177.584 0.230 0.000 1.068 70 A CA 0.171 52.332 52.037 0.206 0.000 0.744 70 A CB 1.715 20.874 19.000 0.265 0.000 1.239 70 A HN 1.923 nan 8.150 nan 0.000 0.435 71 G N 0.080 109.017 108.800 0.228 0.000 2.663 71 G HA2 0.587 4.547 3.960 -0.000 0.000 0.299 71 G HA3 0.587 4.547 3.960 -0.000 0.000 0.299 71 G C -1.548 173.499 174.900 0.245 0.000 1.372 71 G CA -0.325 44.900 45.100 0.209 0.000 0.781 71 G HN 0.881 nan 8.290 nan 0.000 0.491 72 E N -0.235 120.069 120.200 0.173 0.000 2.256 72 E HA 0.529 4.878 4.350 -0.000 0.000 0.268 72 E C -0.794 175.876 176.600 0.116 0.000 0.877 72 E CA -0.685 55.807 56.400 0.152 0.000 0.757 72 E CB 2.310 32.078 29.700 0.114 0.000 1.183 72 E HN 0.294 nan 8.360 nan 0.000 0.418 73 V N 4.875 124.840 119.914 0.086 0.000 2.585 73 V HA 0.008 4.128 4.120 -0.000 0.000 0.296 73 V C 1.163 177.302 176.094 0.076 0.000 1.035 73 V CA 0.489 62.829 62.300 0.068 0.000 1.084 73 V CB 0.953 32.792 31.823 0.027 0.000 0.953 73 V HN 0.723 nan 8.190 nan 0.000 0.483 74 V N 0.911 120.880 119.914 0.091 0.000 3.612 74 V HA 0.502 4.622 4.120 -0.000 0.000 0.268 74 V C 0.383 176.503 176.094 0.043 0.000 1.365 74 V CA 0.312 62.663 62.300 0.085 0.000 1.044 74 V CB 0.257 32.169 31.823 0.149 0.000 0.820 74 V HN 0.829 nan 8.190 nan 0.000 0.444 75 E N 0.293 120.514 120.200 0.035 0.000 2.354 75 E HA 0.490 4.840 4.350 -0.000 0.000 0.283 75 E C -1.991 174.616 176.600 0.012 0.000 0.938 75 E CA -0.721 55.687 56.400 0.013 0.000 0.777 75 E CB 2.639 32.337 29.700 -0.002 0.000 1.222 75 E HN 0.160 nan 8.360 nan 0.000 0.423 76 I N 2.630 123.202 120.570 0.002 0.000 2.377 76 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 76 I C 0.981 177.097 176.117 -0.002 0.000 0.987 76 I CA -0.261 61.037 61.300 -0.003 0.000 1.185 76 I CB 0.831 38.825 38.000 -0.009 0.000 1.341 76 I HN 0.617 nan 8.210 nan 0.000 0.455 77 G N 7.225 116.025 108.800 -0.000 0.000 2.634 77 G HA2 0.408 4.368 3.960 -0.000 0.000 0.255 77 G HA3 0.408 4.368 3.960 -0.000 0.000 0.255 77 G C -2.493 172.406 174.900 -0.002 0.000 1.205 77 G CA -0.822 44.278 45.100 0.001 0.000 0.884 77 G HN 0.417 nan 8.290 nan 0.000 0.549 78 P HA 0.108 nan 4.420 nan 0.000 0.264 78 P C 0.886 178.185 177.300 -0.002 0.000 1.193 78 P CA 1.332 64.431 63.100 -0.002 0.000 0.763 78 P CB 0.903 32.603 31.700 0.000 0.000 0.810 79 G N 1.588 110.385 108.800 -0.004 0.000 2.199 79 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 79 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 79 G C 0.021 174.915 174.900 -0.009 0.000 0.982 79 G CA -0.070 45.027 45.100 -0.005 0.000 0.632 79 G HN 0.539 nan 8.290 nan 0.000 0.529 80 V N 1.352 121.259 119.914 -0.012 0.000 2.470 80 V HA 0.463 4.583 4.120 -0.000 0.000 0.276 80 V C 0.502 176.581 176.094 -0.025 0.000 1.040 80 V CA 0.281 62.569 62.300 -0.020 0.000 1.008 80 V CB 1.300 33.110 31.823 -0.021 0.000 0.990 80 V HN 0.414 nan 8.190 nan 0.000 0.477 81 E N 2.694 122.875 120.200 -0.031 0.000 2.227 81 E HA 0.598 4.947 4.350 -0.000 0.000 0.268 81 E C 0.817 177.386 176.600 -0.052 0.000 0.907 81 E CA -0.093 56.285 56.400 -0.036 0.000 0.786 81 E CB 1.827 31.510 29.700 -0.028 0.000 1.191 81 E HN 0.883 nan 8.360 nan 0.000 0.411 82 G N 2.132 110.899 108.800 -0.055 0.000 2.148 82 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 82 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 82 G C -0.028 174.815 174.900 -0.095 0.000 0.981 82 G CA 0.112 45.167 45.100 -0.074 0.000 0.670 82 G HN 0.412 nan 8.290 nan 0.000 0.528 83 I N 0.393 120.915 120.570 -0.080 0.000 2.498 83 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 83 I C -0.132 175.952 176.117 -0.055 0.000 1.032 83 I CA -0.777 60.472 61.300 -0.084 0.000 1.073 83 I CB 1.889 39.837 38.000 -0.087 0.000 1.251 83 I HN 0.064 nan 8.210 nan 0.000 0.426 84 E N 4.432 124.602 120.200 -0.050 0.000 2.227 84 E HA 0.430 4.780 4.350 -0.000 0.000 0.268 84 E C -0.943 175.648 176.600 -0.016 0.000 0.907 84 E CA -1.049 55.333 56.400 -0.030 0.000 0.786 84 E CB 2.916 32.599 29.700 -0.029 0.000 1.191 84 E HN 0.214 nan 8.360 nan 0.000 0.411 85 V N 2.029 121.940 119.914 -0.005 0.000 2.644 85 V HA 0.060 4.180 4.120 -0.000 0.000 0.305 85 V C 1.352 177.453 176.094 0.012 0.000 1.053 85 V CA 2.201 64.507 62.300 0.009 0.000 1.186 85 V CB 0.292 32.121 31.823 0.010 0.000 0.895 85 V HN 1.111 nan 8.190 nan 0.000 0.490 86 G N 3.840 112.655 108.800 0.026 0.000 2.195 86 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.224 86 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.224 86 G C -0.059 174.864 174.900 0.037 0.000 0.990 86 G CA -0.018 45.098 45.100 0.027 0.000 0.639 86 G HN 0.675 nan 8.290 nan 0.000 0.514 87 D N 0.229 120.646 120.400 0.030 0.000 2.417 87 D HA 0.340 4.980 4.640 -0.000 0.000 0.250 87 D C 0.185 176.548 176.300 0.106 0.000 1.166 87 D CA 0.003 54.022 54.000 0.031 0.000 0.881 87 D CB 0.394 41.177 40.800 -0.027 0.000 1.164 87 D HN 0.190 nan 8.370 nan 0.000 0.467 88 Y N 3.770 124.048 120.300 -0.037 0.000 2.393 88 Y HA 0.341 4.890 4.550 -0.001 0.000 0.338 88 Y C -0.261 175.624 175.900 -0.025 0.000 1.029 88 Y CA -0.849 57.243 58.100 -0.013 0.000 1.239 88 Y CB 0.150 38.608 38.460 -0.003 0.000 1.170 88 Y HN 0.133 nan 8.280 nan 0.000 0.515 89 V N 2.314 122.158 119.914 -0.117 0.000 3.078 89 V HA 0.885 5.005 4.120 -0.000 0.000 0.311 89 V C -0.689 175.350 176.094 -0.093 0.000 1.138 89 V CA -0.685 61.520 62.300 -0.157 0.000 1.007 89 V CB 1.878 33.649 31.823 -0.086 0.000 1.045 89 V HN 0.692 nan 8.190 nan 0.000 0.432 90 S N 0.546 116.253 115.700 0.012 0.000 2.811 90 S HA 0.910 5.380 4.470 -0.000 0.000 0.311 90 S C -1.010 173.615 174.600 0.041 0.000 1.152 90 S CA -0.614 57.662 58.200 0.127 0.000 0.864 90 S CB 2.025 65.424 63.200 0.331 0.000 1.226 90 S HN 0.995 nan 8.310 nan 0.000 0.541 91 V N 1.958 121.930 119.914 0.097 0.000 2.577 91 V HA 0.452 4.571 4.120 -0.000 0.000 0.303 91 V C -0.579 175.562 176.094 0.078 0.000 1.042 91 V CA -0.687 61.599 62.300 -0.024 0.000 0.872 91 V CB 1.636 33.408 31.823 -0.084 0.000 0.998 91 V HN 0.847 nan 8.190 nan 0.000 0.423 92 E N 2.888 123.051 120.200 -0.062 0.000 2.313 92 E HA 0.305 4.655 4.350 -0.000 0.000 0.276 92 E C 1.043 177.713 176.600 0.117 0.000 1.031 92 E CA 0.295 56.770 56.400 0.125 0.000 0.857 92 E CB 1.687 31.342 29.700 -0.074 0.000 1.040 92 E HN 0.802 nan 8.360 nan 0.000 0.408 93 T N 0.744 115.434 114.554 0.226 0.000 3.051 93 T HA 0.051 4.401 4.350 -0.000 0.000 0.255 93 T C 0.415 175.268 174.700 0.254 0.000 1.085 93 T CA 0.226 62.473 62.100 0.246 0.000 1.109 93 T CB -0.342 68.617 68.868 0.151 0.000 0.921 93 T HN 0.502 nan 8.240 nan 0.000 0.488 94 H N 1.074 120.166 119.070 0.037 0.000 2.878 94 H HA 0.326 4.882 4.556 -0.000 0.000 0.290 94 H C -0.508 174.826 175.328 0.010 0.000 1.065 94 H CA -0.441 55.620 56.048 0.020 0.000 1.477 94 H CB 0.521 30.282 29.762 -0.000 0.000 1.484 94 H HN 0.282 nan 8.280 nan 0.000 0.504 95 I N 5.249 125.883 120.570 0.107 0.000 2.307 95 I HA 0.062 4.232 4.170 -0.000 0.000 0.289 95 I C 0.308 176.463 176.117 0.063 0.000 1.021 95 I CA -0.595 60.751 61.300 0.077 0.000 1.224 95 I CB 0.952 39.005 38.000 0.088 0.000 1.376 95 I HN 0.306 nan 8.210 nan 0.000 0.470 96 V N 3.667 123.615 119.914 0.057 0.000 2.732 96 V HA 0.298 4.418 4.120 -0.000 0.000 0.310 96 V C 0.970 177.107 176.094 0.071 0.000 1.053 96 V CA -0.602 61.744 62.300 0.077 0.000 0.957 96 V CB 1.431 33.322 31.823 0.113 0.000 1.018 96 V HN 0.994 nan 8.190 nan 0.000 0.452 97 C N 0.957 120.307 119.300 0.083 0.000 2.464 97 C HA 0.470 4.929 4.460 -0.000 0.000 0.278 97 C C 2.152 177.195 174.990 0.088 0.000 1.375 97 C CA 0.586 59.648 59.018 0.073 0.000 1.761 97 C CB -1.108 26.669 27.740 0.063 0.000 1.944 97 C HN 2.402 nan 8.230 nan 0.000 0.509 98 G N 1.742 110.623 108.800 0.134 0.000 2.179 98 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 98 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 98 G C 0.785 175.764 174.900 0.132 0.000 0.977 98 G CA 0.916 46.113 45.100 0.162 0.000 0.641 98 G HN 0.870 nan 8.290 nan 0.000 0.533 99 K N -0.584 119.877 120.400 0.102 0.000 2.521 99 K HA 0.339 4.658 4.320 -0.000 0.000 0.213 99 K C 1.451 178.098 176.600 0.079 0.000 1.223 99 K CA 0.439 56.775 56.287 0.082 0.000 1.013 99 K CB -0.219 32.320 32.500 0.066 0.000 1.017 99 K HN 0.826 nan 8.250 nan 0.000 0.591 100 C N -0.409 118.938 119.300 0.079 0.000 2.553 100 C HA 0.265 4.724 4.460 -0.000 0.000 0.345 100 C C 1.736 176.797 174.990 0.117 0.000 1.369 100 C CA -0.887 58.184 59.018 0.089 0.000 2.447 100 C CB -0.108 27.676 27.740 0.073 0.000 2.358 100 C HN 0.417 nan 8.230 nan 0.000 0.676 101 Y N 1.657 121.951 120.300 -0.011 0.000 2.114 101 Y HA -0.092 4.458 4.550 -0.000 0.000 0.282 101 Y C 2.461 178.333 175.900 -0.047 0.000 1.165 101 Y CA 2.643 60.729 58.100 -0.022 0.000 1.148 101 Y CB -1.041 37.407 38.460 -0.020 0.000 0.972 101 Y HN 0.822 nan 8.280 nan 0.000 0.504 102 A N -0.959 121.801 122.820 -0.100 0.000 1.877 102 A HA -0.223 4.096 4.320 -0.000 0.000 0.216 102 A C 2.480 179.901 177.584 -0.272 0.000 1.186 102 A CA 1.816 53.716 52.037 -0.229 0.000 0.620 102 A CB -1.570 17.345 19.000 -0.142 0.000 0.822 102 A HN 0.609 nan 8.150 nan 0.000 0.443 103 C N -1.128 118.079 119.300 -0.156 0.000 2.429 103 C HA -0.074 4.385 4.460 -0.000 0.000 0.277 103 C C 2.850 177.698 174.990 -0.237 0.000 1.262 103 C CA 1.202 60.111 59.018 -0.183 0.000 1.733 103 C CB -1.372 26.449 27.740 0.135 0.000 2.010 103 C HN 0.602 nan 8.230 nan 0.000 0.483 104 R N 0.190 120.625 120.500 -0.107 0.000 2.148 104 R HA -0.026 4.313 4.340 -0.000 0.000 0.227 104 R C 2.041 178.255 176.300 -0.143 0.000 1.103 104 R CA 0.879 56.942 56.100 -0.062 0.000 0.983 104 R CB -0.155 30.159 30.300 0.024 0.000 0.874 104 R HN 0.563 nan 8.270 nan 0.000 0.451 105 R N -0.454 119.883 120.500 -0.272 0.000 2.320 105 R HA 0.097 4.437 4.340 -0.000 0.000 0.211 105 R C 0.718 176.848 176.300 -0.283 0.000 0.931 105 R CA 0.540 56.473 56.100 -0.279 0.000 1.071 105 R CB 0.584 30.645 30.300 -0.397 0.000 1.025 105 R HN 0.347 nan 8.270 nan 0.000 0.495 106 G N 0.916 109.448 108.800 -0.447 0.000 2.143 106 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.249 106 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.249 106 G C 0.167 174.724 174.900 -0.571 0.000 0.981 106 G CA -0.201 44.542 45.100 -0.594 0.000 0.665 106 G HN 0.250 nan 8.290 nan 0.000 0.528 107 Q N 0.103 119.604 119.800 -0.497 0.000 2.936 107 Q HA 0.399 4.739 4.340 -0.000 0.000 0.383 107 Q C 0.995 176.849 176.000 -0.244 0.000 1.167 107 Q CA -0.580 55.090 55.803 -0.223 0.000 1.038 107 Q CB -0.224 28.393 28.738 -0.202 0.000 1.409 107 Q HN 0.642 nan 8.270 nan 0.000 0.448 108 Y N -0.325 119.985 120.300 0.016 0.000 2.274 108 Y HA -0.248 4.302 4.550 -0.001 0.000 0.290 108 Y C 2.266 178.149 175.900 -0.030 0.000 1.145 108 Y CA 1.824 59.907 58.100 -0.028 0.000 1.203 108 Y CB -0.660 37.764 38.460 -0.060 0.000 0.984 108 Y HN 0.644 nan 8.280 nan 0.000 0.533 109 H N -1.215 117.830 119.070 -0.041 0.000 2.518 109 H HA 0.005 4.561 4.556 -0.000 0.000 0.289 109 H C 1.066 176.406 175.328 0.020 0.000 1.051 109 H CA 1.211 57.189 56.048 -0.116 0.000 1.280 109 H CB -0.526 29.021 29.762 -0.358 0.000 1.380 109 H HN 0.213 nan 8.280 nan 0.000 0.566 110 V N -1.903 117.759 119.914 -0.421 0.000 2.988 110 V HA 0.223 4.343 4.120 -0.000 0.000 0.356 110 V C 0.690 176.711 176.094 -0.122 0.000 1.380 110 V CA -1.011 61.125 62.300 -0.274 0.000 1.184 110 V CB -1.030 30.562 31.823 -0.383 0.000 1.204 110 V HN 0.530 nan 8.190 nan 0.000 0.530 111 C N 1.660 120.940 119.300 -0.033 0.000 2.378 111 C HA -0.010 4.450 4.460 -0.000 0.000 0.395 111 C C 1.918 176.911 174.990 0.005 0.000 1.476 111 C CA 0.949 59.975 59.018 0.014 0.000 1.541 111 C CB -0.180 27.606 27.740 0.077 0.000 2.524 111 C HN 0.848 nan 8.230 nan 0.000 0.595 112 Q N 2.609 122.417 119.800 0.012 0.000 2.488 112 Q HA -0.033 4.306 4.340 -0.000 0.000 0.211 112 Q C 0.640 176.650 176.000 0.018 0.000 0.967 112 Q CA 1.378 57.191 55.803 0.016 0.000 0.926 112 Q CB -0.046 28.711 28.738 0.032 0.000 0.992 112 Q HN 0.864 nan 8.270 nan 0.000 0.506 113 N N -0.557 118.157 118.700 0.023 0.000 2.517 113 N HA 0.087 4.827 4.740 -0.000 0.000 0.285 113 N C -1.294 174.227 175.510 0.017 0.000 1.528 113 N CA -0.160 52.903 53.050 0.021 0.000 0.892 113 N CB 1.380 39.885 38.487 0.030 0.000 1.356 113 N HN -0.108 nan 8.380 nan 0.000 0.495 114 T N 1.362 115.918 114.554 0.004 0.000 2.916 114 T HA 0.139 4.488 4.350 -0.000 0.000 0.303 114 T C 0.273 174.956 174.700 -0.028 0.000 1.025 114 T CA 0.187 62.279 62.100 -0.014 0.000 1.142 114 T CB 0.688 69.517 68.868 -0.065 0.000 0.947 114 T HN -0.069 nan 8.240 nan 0.000 0.544 115 K N 2.624 123.015 120.400 -0.015 0.000 2.203 115 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 115 K C -0.529 176.062 176.600 -0.014 0.000 0.944 115 K CA -0.844 55.440 56.287 -0.006 0.000 0.829 115 K CB 1.848 34.364 32.500 0.027 0.000 1.125 115 K HN 0.394 nan 8.250 nan 0.000 0.430 116 I N 2.770 123.334 120.570 -0.009 0.000 2.382 116 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 116 I C -0.105 176.057 176.117 0.076 0.000 1.002 116 I CA -0.977 60.320 61.300 -0.005 0.000 1.135 116 I CB 0.696 38.665 38.000 -0.051 0.000 1.288 116 I HN 0.476 nan 8.210 nan 0.000 0.448 117 F N 5.648 125.593 119.950 -0.009 0.000 2.538 117 F HA 0.438 4.965 4.527 -0.000 0.000 0.371 117 F C 1.382 177.208 175.800 0.044 0.000 1.087 117 F CA 1.179 59.195 58.000 0.027 0.000 1.250 117 F CB 0.674 39.706 39.000 0.054 0.000 1.110 117 F HN 0.817 nan 8.300 nan 0.000 0.570 118 G N 3.383 111.854 108.800 -0.550 0.000 2.179 118 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 118 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 118 G C 0.342 175.203 174.900 -0.066 0.000 0.977 118 G CA 0.316 45.226 45.100 -0.318 0.000 0.641 118 G HN 0.773 nan 8.290 nan 0.000 0.533 119 V N -0.497 119.394 119.914 -0.038 0.000 3.103 119 V HA 0.180 4.300 4.120 -0.000 0.000 0.229 119 V C 1.599 177.677 176.094 -0.027 0.000 1.304 119 V CA 1.418 63.741 62.300 0.037 0.000 1.298 119 V CB 0.371 32.276 31.823 0.137 0.000 1.093 119 V HN 0.212 nan 8.190 nan 0.000 0.489 120 D N 1.029 121.408 120.400 -0.035 0.000 2.349 120 D HA 0.143 4.783 4.640 -0.000 0.000 0.214 120 D C 0.874 177.141 176.300 -0.054 0.000 1.063 120 D CA 0.875 54.850 54.000 -0.041 0.000 0.847 120 D CB 0.901 41.689 40.800 -0.019 0.000 0.933 120 D HN 0.614 nan 8.370 nan 0.000 0.513 121 T N -2.316 112.173 114.554 -0.109 0.000 2.865 121 T HA 0.270 4.620 4.350 -0.000 0.000 0.294 121 T C -0.536 174.018 174.700 -0.242 0.000 1.119 121 T CA -0.892 61.118 62.100 -0.149 0.000 1.007 121 T CB 2.464 71.242 68.868 -0.150 0.000 1.225 121 T HN -0.374 nan 8.240 nan 0.000 0.515 122 D N 0.592 120.866 120.400 -0.210 0.000 2.506 122 D HA 0.421 5.060 4.640 -0.000 0.000 0.234 122 D C 0.877 176.909 176.300 -0.445 0.000 1.143 122 D CA 0.763 54.628 54.000 -0.225 0.000 0.871 122 D CB 0.818 41.548 40.800 -0.117 0.000 1.190 122 D HN 0.830 nan 8.370 nan 0.000 0.459 123 G N -0.286 108.304 108.800 -0.350 0.000 2.890 123 G HA2 0.413 4.373 3.960 -0.000 0.000 0.189 123 G HA3 0.413 4.373 3.960 -0.000 0.000 0.189 123 G C 0.606 175.411 174.900 -0.158 0.000 1.342 123 G CA -0.093 44.769 45.100 -0.397 0.000 1.026 123 G HN 0.414 nan 8.290 nan 0.000 0.579 124 V N -3.359 116.484 119.914 -0.118 0.000 3.477 124 V HA 0.426 4.545 4.120 -0.000 0.000 0.297 124 V C -0.013 176.193 176.094 0.188 0.000 1.433 124 V CA -0.282 62.075 62.300 0.094 0.000 1.052 124 V CB -0.339 31.620 31.823 0.226 0.000 0.895 124 V HN 0.246 nan 8.190 nan 0.000 0.438 125 F N 3.302 123.236 119.950 -0.026 0.000 2.678 125 F HA 0.822 5.348 4.527 -0.001 0.000 0.358 125 F C 0.789 176.262 175.800 -0.545 0.000 1.256 125 F CA -0.497 57.314 58.000 -0.316 0.000 1.278 125 F CB -0.915 37.818 39.000 -0.445 0.000 1.681 125 F HN 0.454 nan 8.300 nan 0.000 0.661 126 A N 0.935 123.780 122.820 0.042 0.000 2.566 126 A HA 0.490 4.810 4.320 -0.000 0.000 0.290 126 A C 0.708 178.449 177.584 0.261 0.000 1.071 126 A CA -0.718 51.368 52.037 0.081 0.000 0.658 126 A CB 0.719 19.748 19.000 0.049 0.000 1.285 126 A HN 0.317 nan 8.150 nan 0.000 0.427 127 E N -0.916 119.387 120.200 0.172 0.000 2.208 127 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 127 E C -0.691 175.668 176.600 -0.401 0.000 0.988 127 E CA 1.361 57.718 56.400 -0.071 0.000 0.828 127 E CB -0.000 29.639 29.700 -0.102 0.000 0.763 127 E HN 0.526 nan 8.360 nan 0.000 0.478 128 Y N -1.095 119.284 120.300 0.133 0.000 2.609 128 Y HA 0.626 5.176 4.550 -0.000 0.000 0.342 128 Y C -0.584 175.389 175.900 0.122 0.000 1.058 128 Y CA -1.269 56.901 58.100 0.116 0.000 1.055 128 Y CB 2.116 40.626 38.460 0.084 0.000 1.292 128 Y HN -0.196 nan 8.280 nan 0.000 0.476 129 A N 0.761 123.757 122.820 0.294 0.000 2.517 129 A HA 0.694 5.014 4.320 -0.000 0.000 0.297 129 A C -1.392 176.334 177.584 0.237 0.000 1.050 129 A CA -0.772 51.415 52.037 0.251 0.000 0.694 129 A CB 0.819 19.989 19.000 0.284 0.000 1.277 129 A HN 0.914 nan 8.150 nan 0.000 0.400 130 V N 0.232 120.278 119.914 0.220 0.000 2.546 130 V HA 0.830 4.950 4.120 -0.000 0.000 0.284 130 V C -0.234 176.016 176.094 0.259 0.000 1.050 130 V CA -0.482 61.930 62.300 0.187 0.000 0.981 130 V CB 0.923 32.829 31.823 0.139 0.000 0.990 130 V HN 0.800 nan 8.190 nan 0.000 0.474 131 V N 4.833 124.819 119.914 0.120 0.000 2.709 131 V HA 0.472 4.592 4.120 -0.000 0.000 0.308 131 V C -2.544 173.524 176.094 -0.045 0.000 1.062 131 V CA -1.966 60.305 62.300 -0.050 0.000 0.901 131 V CB 2.083 33.795 31.823 -0.186 0.000 1.003 131 V HN 0.823 nan 8.190 nan 0.000 0.425 132 P HA 0.103 nan 4.420 nan 0.000 0.264 132 P C 0.685 177.948 177.300 -0.061 0.000 1.193 132 P CA 0.221 63.304 63.100 -0.028 0.000 0.763 132 P CB 0.805 32.502 31.700 -0.006 0.000 0.810 133 A N 4.378 127.174 122.820 -0.040 0.000 1.948 133 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 133 A C 1.863 179.405 177.584 -0.070 0.000 1.177 133 A CA 1.646 53.648 52.037 -0.059 0.000 0.636 133 A CB -1.031 17.942 19.000 -0.044 0.000 0.815 133 A HN 0.679 nan 8.150 nan 0.000 0.449 134 Q N -0.488 119.293 119.800 -0.032 0.000 2.472 134 Q HA -0.047 4.292 4.340 -0.000 0.000 0.208 134 Q C 0.193 176.240 176.000 0.078 0.000 0.958 134 Q CA 1.515 57.324 55.803 0.009 0.000 0.932 134 Q CB -0.549 28.209 28.738 0.034 0.000 1.007 134 Q HN 0.667 nan 8.270 nan 0.000 0.508 135 N N 0.100 118.803 118.700 0.006 0.000 2.230 135 N HA 0.224 4.964 4.740 -0.000 0.000 0.202 135 N C -0.492 174.976 175.510 -0.070 0.000 1.119 135 N CA -0.110 52.958 53.050 0.030 0.000 0.851 135 N CB 0.645 39.076 38.487 -0.093 0.000 0.990 135 N HN 0.163 nan 8.380 nan 0.000 0.497 136 I N 0.597 121.076 120.570 -0.153 0.000 2.441 136 I HA 0.096 4.266 4.170 -0.000 0.000 0.287 136 I C -0.242 175.656 176.117 -0.365 0.000 1.049 136 I CA -0.334 60.834 61.300 -0.221 0.000 1.381 136 I CB 0.493 38.376 38.000 -0.195 0.000 1.409 136 I HN 0.228 nan 8.210 nan 0.000 0.523 137 W N 7.677 128.643 121.300 -0.558 0.000 2.471 137 W HA 0.313 4.973 4.660 -0.001 0.000 0.318 137 W C -0.832 175.441 176.519 -0.410 0.000 1.034 137 W CA -0.936 56.007 57.345 -0.670 0.000 1.224 137 W CB 1.376 30.341 29.460 -0.825 0.000 1.335 137 W HN 0.483 nan 8.180 nan 0.000 0.452 138 K N 4.932 124.729 120.400 -1.006 0.000 2.349 138 K HA 0.105 4.425 4.320 -0.000 0.000 0.288 138 K C -0.276 175.839 176.600 -0.810 0.000 1.058 138 K CA 0.047 55.884 56.287 -0.750 0.000 0.953 138 K CB 0.910 33.050 32.500 -0.600 0.000 0.997 138 K HN 0.435 nan 8.250 nan 0.000 0.477 139 N N 3.498 121.941 118.700 -0.430 0.000 2.498 139 N HA 0.219 4.959 4.740 -0.000 0.000 0.287 139 N C -2.516 172.960 175.510 -0.057 0.000 1.097 139 N CA -1.636 51.266 53.050 -0.245 0.000 0.973 139 N CB 0.860 38.971 38.487 -0.626 0.000 1.153 139 N HN 0.269 nan 8.380 nan 0.000 0.472 140 P HA 0.061 nan 4.420 nan 0.000 0.271 140 P C -0.219 177.245 177.300 0.273 0.000 1.218 140 P CA -0.089 63.087 63.100 0.125 0.000 0.780 140 P CB 0.825 32.599 31.700 0.124 0.000 0.901 141 K N 0.787 121.319 120.400 0.219 0.000 2.283 141 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 141 K C 1.872 178.546 176.600 0.124 0.000 1.048 141 K CA 1.419 57.814 56.287 0.180 0.000 0.948 141 K CB -0.261 32.267 32.500 0.047 0.000 0.742 141 K HN 0.527 nan 8.250 nan 0.000 0.458 142 S N 1.018 116.797 115.700 0.132 0.000 2.419 142 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 142 S C 0.951 175.641 174.600 0.151 0.000 1.016 142 S CA 0.522 58.787 58.200 0.109 0.000 0.974 142 S CB -0.516 62.743 63.200 0.099 0.000 0.786 142 S HN 0.156 nan 8.310 nan 0.000 0.492 143 I N 3.426 124.142 120.570 0.245 0.000 2.379 143 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 143 I C -2.564 173.726 176.117 0.290 0.000 1.063 143 I CA -2.452 59.018 61.300 0.284 0.000 1.351 143 I CB 0.487 38.667 38.000 0.300 0.000 1.410 143 I HN -0.043 nan 8.210 nan 0.000 0.505 144 P HA 0.069 nan 4.420 nan 0.000 0.265 144 P C -2.000 175.362 177.300 0.103 0.000 1.193 144 P CA -0.957 62.146 63.100 0.005 0.000 0.765 144 P CB 0.114 31.659 31.700 -0.259 0.000 0.823 145 P HA -0.233 nan 4.420 nan 0.000 0.217 145 P C 1.296 178.671 177.300 0.125 0.000 1.148 145 P CA 1.468 64.695 63.100 0.211 0.000 0.828 145 P CB -0.258 31.529 31.700 0.144 0.000 0.783 146 E N -1.844 118.352 120.200 -0.007 0.000 2.268 146 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 146 E C 1.072 177.745 176.600 0.122 0.000 0.995 146 E CA 1.073 57.465 56.400 -0.014 0.000 0.836 146 E CB -0.654 28.964 29.700 -0.138 0.000 0.763 146 E HN 0.254 nan 8.360 nan 0.000 0.491 147 Y N 0.819 121.167 120.300 0.079 0.000 2.343 147 Y HA 0.343 4.892 4.550 -0.001 0.000 0.294 147 Y C 2.690 178.637 175.900 0.079 0.000 1.122 147 Y CA -0.029 58.109 58.100 0.063 0.000 1.173 147 Y CB -0.904 37.592 38.460 0.059 0.000 1.077 147 Y HN 0.142 nan 8.280 nan 0.000 0.542 148 A N -0.636 122.354 122.820 0.284 0.000 1.940 148 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 148 A C 2.353 180.051 177.584 0.189 0.000 1.176 148 A CA 2.318 54.481 52.037 0.210 0.000 0.631 148 A CB -1.261 17.839 19.000 0.166 0.000 0.814 148 A HN 0.393 nan 8.150 nan 0.000 0.446 149 T N -0.481 114.190 114.554 0.194 0.000 2.977 149 T HA 0.002 4.351 4.350 -0.000 0.000 0.271 149 T C 1.402 176.196 174.700 0.156 0.000 1.105 149 T CA 1.195 63.409 62.100 0.190 0.000 1.116 149 T CB -0.514 68.469 68.868 0.192 0.000 0.878 149 T HN 0.414 nan 8.240 nan 0.000 0.509 150 L N 0.370 121.669 121.223 0.126 0.000 2.599 150 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 150 L C 2.579 179.438 176.870 -0.017 0.000 1.141 150 L CA 0.343 55.220 54.840 0.062 0.000 0.877 150 L CB -0.426 41.663 42.059 0.051 0.000 1.009 150 L HN 0.298 nan 8.230 nan 0.000 0.447 151 Q N 0.177 119.957 119.800 -0.034 0.000 2.170 151 Q HA -0.192 4.147 4.340 -0.000 0.000 0.203 151 Q C 1.878 177.588 176.000 -0.484 0.000 0.976 151 Q CA 1.195 56.834 55.803 -0.273 0.000 0.858 151 Q CB 0.069 28.652 28.738 -0.258 0.000 0.907 151 Q HN 0.523 nan 8.270 nan 0.000 0.433 152 E N 0.172 120.248 120.200 -0.207 0.000 2.017 152 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 152 E C -0.760 175.764 176.600 -0.126 0.000 0.997 152 E CA 1.291 57.609 56.400 -0.137 0.000 0.804 152 E CB -1.058 28.745 29.700 0.171 0.000 0.757 152 E HN 0.373 nan 8.360 nan 0.000 0.448 153 P HA -0.129 nan 4.420 nan 0.000 0.219 153 P C 1.764 179.011 177.300 -0.089 0.000 1.150 153 P CA 0.824 63.906 63.100 -0.031 0.000 0.814 153 P CB -0.006 31.699 31.700 0.007 0.000 0.787 154 L N 0.638 121.778 121.223 -0.139 0.000 2.083 154 L HA 0.007 4.346 4.340 -0.000 0.000 0.209 154 L C 2.539 179.274 176.870 -0.225 0.000 1.083 154 L CA 2.098 56.838 54.840 -0.167 0.000 0.752 154 L CB -1.787 40.164 42.059 -0.179 0.000 0.899 154 L HN -0.035 nan 8.230 nan 0.000 0.433 155 G N -0.820 107.766 108.800 -0.356 0.000 2.446 155 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.217 155 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.217 155 G C 1.432 176.186 174.900 -0.245 0.000 1.168 155 G CA 1.075 45.922 45.100 -0.422 0.000 0.771 155 G HN 0.548 nan 8.290 nan 0.000 0.551 156 N N 0.867 119.465 118.700 -0.170 0.000 2.104 156 N HA -0.052 4.688 4.740 -0.000 0.000 0.190 156 N C 2.493 177.996 175.510 -0.012 0.000 1.024 156 N CA 1.152 54.152 53.050 -0.083 0.000 0.853 156 N CB -0.183 38.290 38.487 -0.023 0.000 1.008 156 N HN 0.370 nan 8.380 nan 0.000 0.424 157 A N 0.547 123.384 122.820 0.029 0.000 1.898 157 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 157 A C 2.393 180.010 177.584 0.056 0.000 1.181 157 A CA 1.057 53.177 52.037 0.139 0.000 0.620 157 A CB -0.778 18.239 19.000 0.029 0.000 0.819 157 A HN 0.109 nan 8.150 nan 0.000 0.442 158 V N 0.695 120.580 119.914 -0.049 0.000 2.287 158 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 158 V C 2.149 178.199 176.094 -0.074 0.000 1.053 158 V CA 2.466 64.722 62.300 -0.072 0.000 1.027 158 V CB -0.779 30.969 31.823 -0.125 0.000 0.646 158 V HN 0.507 nan 8.190 nan 0.000 0.447 159 D N -0.569 119.777 120.400 -0.091 0.000 2.219 159 D HA -0.109 4.531 4.640 -0.000 0.000 0.205 159 D C 2.246 178.481 176.300 -0.108 0.000 0.970 159 D CA 1.522 55.464 54.000 -0.096 0.000 0.851 159 D CB -0.266 40.487 40.800 -0.078 0.000 0.943 159 D HN 0.418 nan 8.370 nan 0.000 0.488 160 T N 0.045 114.545 114.554 -0.091 0.000 2.732 160 T HA -0.067 4.283 4.350 -0.000 0.000 0.261 160 T C 2.265 176.912 174.700 -0.088 0.000 1.040 160 T CA 0.727 62.740 62.100 -0.144 0.000 1.145 160 T CB -0.342 68.365 68.868 -0.267 0.000 0.866 160 T HN -0.042 nan 8.240 nan 0.000 0.427 161 V N 1.546 121.465 119.914 0.008 0.000 2.295 161 V HA -0.039 4.081 4.120 -0.000 0.000 0.246 161 V C 1.989 178.067 176.094 -0.027 0.000 1.049 161 V CA 1.472 63.788 62.300 0.028 0.000 1.024 161 V CB -0.550 31.307 31.823 0.057 0.000 0.648 161 V HN 0.444 nan 8.190 nan 0.000 0.447 162 L N 0.001 121.185 121.223 -0.064 0.000 2.728 162 L HA 0.308 4.648 4.340 -0.000 0.000 0.235 162 L C 2.139 178.912 176.870 -0.162 0.000 1.197 162 L CA 0.319 55.105 54.840 -0.089 0.000 0.992 162 L CB -0.438 41.571 42.059 -0.084 0.000 1.263 162 L HN 0.264 nan 8.230 nan 0.000 0.484 163 A N 0.253 122.949 122.820 -0.207 0.000 2.019 163 A HA 0.183 4.503 4.320 -0.000 0.000 0.219 163 A C 1.286 178.616 177.584 -0.424 0.000 1.164 163 A CA 1.416 53.201 52.037 -0.421 0.000 0.644 163 A CB -0.229 18.456 19.000 -0.524 0.000 0.805 163 A HN 0.440 nan 8.150 nan 0.000 0.449 164 G N -2.090 106.615 108.800 -0.157 0.000 3.105 164 G HA2 0.541 4.501 3.960 -0.000 0.000 0.277 164 G HA3 0.541 4.501 3.960 -0.000 0.000 0.277 164 G C -3.214 171.672 174.900 -0.023 0.000 1.375 164 G CA -1.464 43.611 45.100 -0.043 0.000 0.962 164 G HN -0.008 nan 8.290 nan 0.000 0.541 165 P HA 0.271 nan 4.420 nan 0.000 0.268 165 P C 0.029 177.339 177.300 0.017 0.000 1.208 165 P CA 0.053 63.157 63.100 0.007 0.000 0.777 165 P CB 1.283 32.994 31.700 0.019 0.000 0.875 166 I N 0.060 120.640 120.570 0.016 0.000 4.983 166 I HA 0.108 4.277 4.170 -0.000 0.000 0.346 166 I C 0.251 176.388 176.117 0.034 0.000 1.261 166 I CA 0.421 61.737 61.300 0.026 0.000 1.406 166 I CB 0.355 38.366 38.000 0.018 0.000 1.529 166 I HN 0.188 nan 8.210 nan 0.000 0.524 167 S N 0.685 116.401 115.700 0.027 0.000 2.533 167 S HA 0.436 4.905 4.470 -0.000 0.000 0.282 167 S C 1.283 175.909 174.600 0.043 0.000 1.304 167 S CA 0.716 58.935 58.200 0.032 0.000 1.063 167 S CB 0.057 63.270 63.200 0.020 0.000 0.881 167 S HN 1.028 nan 8.310 nan 0.000 0.493 168 G N 3.820 112.656 108.800 0.061 0.000 2.153 168 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.252 168 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.252 168 G C -0.102 174.846 174.900 0.080 0.000 0.994 168 G CA 0.228 45.372 45.100 0.073 0.000 0.698 168 G HN 0.636 nan 8.290 nan 0.000 0.521 169 K N 0.799 121.244 120.400 0.075 0.000 2.164 169 K HA 0.583 4.903 4.320 -0.000 0.000 0.258 169 K C 0.625 177.262 176.600 0.061 0.000 0.951 169 K CA -0.004 56.320 56.287 0.062 0.000 0.844 169 K CB 1.774 34.304 32.500 0.051 0.000 1.099 169 K HN 0.517 nan 8.250 nan 0.000 0.435 170 S N 0.324 116.048 115.700 0.040 0.000 2.565 170 S HA 0.458 4.928 4.470 -0.000 0.000 0.276 170 S C 0.078 174.690 174.600 0.021 0.000 1.326 170 S CA -0.655 57.548 58.200 0.005 0.000 1.045 170 S CB 0.765 63.953 63.200 -0.020 0.000 0.918 170 S HN 0.240 nan 8.310 nan 0.000 0.505 171 V N 3.366 123.288 119.914 0.014 0.000 2.686 171 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 171 V C -0.832 175.303 176.094 0.070 0.000 1.065 171 V CA -0.839 61.497 62.300 0.059 0.000 0.894 171 V CB 1.683 33.545 31.823 0.064 0.000 1.004 171 V HN 0.949 nan 8.190 nan 0.000 0.424 172 L N 5.866 127.170 121.223 0.135 0.000 2.296 172 L HA 0.704 5.044 4.340 -0.000 0.000 0.286 172 L C -0.785 176.249 176.870 0.273 0.000 1.023 172 L CA 0.204 55.144 54.840 0.168 0.000 0.812 172 L CB 1.186 43.329 42.059 0.140 0.000 1.223 172 L HN 0.583 nan 8.230 nan 0.000 0.421 173 I N 4.110 124.807 120.570 0.212 0.000 2.378 173 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 173 I C -0.199 176.064 176.117 0.244 0.000 0.992 173 I CA -0.397 61.059 61.300 0.261 0.000 1.154 173 I CB 1.986 40.089 38.000 0.171 0.000 1.315 173 I HN 0.721 nan 8.210 nan 0.000 0.448 174 T N 2.198 116.949 114.554 0.328 0.000 2.749 174 T HA 0.754 5.103 4.350 -0.000 0.000 0.287 174 T C 0.045 174.872 174.700 0.213 0.000 0.970 174 T CA -0.655 61.597 62.100 0.252 0.000 0.980 174 T CB 1.348 70.419 68.868 0.338 0.000 0.924 174 T HN 1.121 nan 8.240 nan 0.000 0.456 175 G N 1.197 110.065 108.800 0.114 0.000 3.434 175 G HA2 0.422 4.382 3.960 -0.000 0.000 0.686 175 G HA3 0.422 4.382 3.960 -0.000 0.000 0.686 175 G C -0.077 174.825 174.900 0.004 0.000 1.099 175 G CA -0.532 44.614 45.100 0.078 0.000 0.931 175 G HN 1.559 nan 8.290 nan 0.000 0.520 176 A N 1.959 124.758 122.820 -0.036 0.000 2.855 176 A HA 0.808 5.128 4.320 -0.000 0.000 0.301 176 A C 1.310 178.855 177.584 -0.066 0.000 1.076 176 A CA 1.012 52.995 52.037 -0.089 0.000 1.004 176 A CB -0.103 18.838 19.000 -0.099 0.000 1.152 176 A HN 2.153 nan 8.150 nan 0.000 0.531 177 G N 0.404 109.182 108.800 -0.036 0.000 2.570 177 G HA2 0.393 4.353 3.960 -0.000 0.000 0.276 177 G HA3 0.393 4.353 3.960 -0.000 0.000 0.276 177 G C -0.795 174.072 174.900 -0.054 0.000 1.346 177 G CA -0.711 44.381 45.100 -0.014 0.000 1.034 177 G HN 0.157 nan 8.290 nan 0.000 0.512 178 P HA -0.115 nan 4.420 nan 0.000 0.216 178 P C 2.042 179.281 177.300 -0.102 0.000 1.153 178 P CA 0.828 63.896 63.100 -0.054 0.000 0.858 178 P CB 0.113 31.799 31.700 -0.022 0.000 0.789 179 L N -0.688 120.490 121.223 -0.075 0.000 2.056 179 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 179 L C 2.736 179.322 176.870 -0.474 0.000 1.078 179 L CA 2.446 57.233 54.840 -0.088 0.000 0.749 179 L CB -2.197 39.942 42.059 0.133 0.000 0.901 179 L HN 0.081 nan 8.230 nan 0.000 0.433 180 G N -0.537 107.936 108.800 -0.545 0.000 2.408 180 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 180 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 180 G C 1.790 176.311 174.900 -0.632 0.000 1.150 180 G CA 0.354 44.883 45.100 -0.952 0.000 0.776 180 G HN 0.272 nan 8.290 nan 0.000 0.542 181 L N -0.120 120.890 121.223 -0.355 0.000 2.017 181 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 181 L C 2.917 179.634 176.870 -0.255 0.000 1.073 181 L CA 0.683 55.373 54.840 -0.250 0.000 0.745 181 L CB -0.430 41.528 42.059 -0.169 0.000 0.894 181 L HN 0.181 nan 8.230 nan 0.000 0.432 182 L N -0.496 120.574 121.223 -0.255 0.000 2.079 182 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 182 L C 2.699 179.418 176.870 -0.251 0.000 1.081 182 L CA 1.340 56.051 54.840 -0.215 0.000 0.752 182 L CB -1.280 40.680 42.059 -0.165 0.000 0.896 182 L HN 0.345 nan 8.230 nan 0.000 0.433 183 G N 0.635 109.162 108.800 -0.455 0.000 2.476 183 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 183 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 183 G C 1.561 176.329 174.900 -0.221 0.000 1.164 183 G CA 1.110 45.957 45.100 -0.423 0.000 0.768 183 G HN 0.321 nan 8.290 nan 0.000 0.560 184 I N 1.389 121.809 120.570 -0.251 0.000 2.179 184 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 184 I C 3.319 179.373 176.117 -0.105 0.000 1.088 184 I CA 1.087 62.302 61.300 -0.141 0.000 1.357 184 I CB -0.305 37.610 38.000 -0.141 0.000 1.051 184 I HN 0.247 nan 8.210 nan 0.000 0.409 185 A N 0.392 123.136 122.820 -0.127 0.000 1.908 185 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 185 A C 2.444 179.977 177.584 -0.084 0.000 1.181 185 A CA 1.925 53.898 52.037 -0.106 0.000 0.627 185 A CB -0.996 17.927 19.000 -0.129 0.000 0.818 185 A HN 0.247 nan 8.150 nan 0.000 0.445 186 V N -0.226 119.637 119.914 -0.084 0.000 2.307 186 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 186 V C 3.067 179.143 176.094 -0.030 0.000 1.045 186 V CA 1.872 64.137 62.300 -0.058 0.000 1.024 186 V CB -1.276 30.515 31.823 -0.053 0.000 0.651 186 V HN 0.621 nan 8.190 nan 0.000 0.449 187 A N -0.188 122.620 122.820 -0.020 0.000 1.883 187 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 187 A C 2.286 179.875 177.584 0.009 0.000 1.186 187 A CA 1.781 53.822 52.037 0.006 0.000 0.624 187 A CB -0.418 18.595 19.000 0.022 0.000 0.822 187 A HN 0.415 nan 8.150 nan 0.000 0.444 188 K N -0.188 120.210 120.400 -0.003 0.000 2.057 188 K HA 0.022 4.341 4.320 -0.000 0.000 0.206 188 K C 2.166 178.765 176.600 -0.001 0.000 1.050 188 K CA 1.300 57.592 56.287 0.008 0.000 0.935 188 K CB -0.889 31.608 32.500 -0.004 0.000 0.715 188 K HN 0.449 nan 8.250 nan 0.000 0.439 189 A N 0.889 123.698 122.820 -0.019 0.000 2.121 189 A HA -0.062 4.257 4.320 -0.000 0.000 0.218 189 A C 1.846 179.425 177.584 -0.009 0.000 1.154 189 A CA 1.464 53.489 52.037 -0.020 0.000 0.679 189 A CB -0.202 18.777 19.000 -0.035 0.000 0.795 189 A HN 0.199 nan 8.150 nan 0.000 0.458 190 S N -1.797 113.901 115.700 -0.003 0.000 2.557 190 S HA 0.404 4.873 4.470 -0.000 0.000 0.223 190 S C 1.263 175.872 174.600 0.015 0.000 0.969 190 S CA 0.589 58.790 58.200 0.002 0.000 0.927 190 S CB 0.343 63.542 63.200 -0.002 0.000 0.806 190 S HN 1.520 nan 8.310 nan 0.000 0.489 191 G N 1.540 110.354 108.800 0.024 0.000 2.175 191 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.244 191 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.244 191 G C 0.223 175.166 174.900 0.072 0.000 0.982 191 G CA -0.226 44.898 45.100 0.039 0.000 0.641 191 G HN 0.849 nan 8.290 nan 0.000 0.527 192 A N -0.330 122.534 122.820 0.074 0.000 2.540 192 A HA 0.590 4.910 4.320 -0.000 0.000 0.239 192 A C -0.293 177.398 177.584 0.178 0.000 1.061 192 A CA 1.155 53.249 52.037 0.095 0.000 0.758 192 A CB 0.338 19.377 19.000 0.066 0.000 0.991 192 A HN 1.776 nan 8.150 nan 0.000 0.502 193 Y N 3.074 123.395 120.300 0.035 0.000 2.565 193 Y HA 0.524 5.074 4.550 -0.000 0.000 0.330 193 Y C -2.743 173.194 175.900 0.061 0.000 1.150 193 Y CA -1.789 56.341 58.100 0.050 0.000 1.055 193 Y CB 2.098 40.582 38.460 0.039 0.000 1.337 193 Y HN 0.564 nan 8.280 nan 0.000 0.457 194 P HA 0.220 nan 4.420 nan 0.000 0.275 194 P C -1.153 176.016 177.300 -0.219 0.000 1.228 194 P CA -0.099 62.515 63.100 -0.809 0.000 0.786 194 P CB 1.802 33.141 31.700 -0.601 0.000 0.927 195 V N 4.734 124.588 119.914 -0.101 0.000 2.364 195 V HA 0.268 4.388 4.120 -0.000 0.000 0.272 195 V C 0.662 176.776 176.094 0.034 0.000 1.036 195 V CA -0.349 61.947 62.300 -0.006 0.000 0.880 195 V CB 0.355 32.185 31.823 0.013 0.000 0.991 195 V HN 0.372 nan 8.190 nan 0.000 0.460 196 I N 5.325 125.919 120.570 0.040 0.000 2.377 196 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 196 I C -0.538 175.612 176.117 0.055 0.000 0.987 196 I CA -0.723 60.615 61.300 0.063 0.000 1.185 196 I CB 1.963 39.963 38.000 -0.001 0.000 1.341 196 I HN 0.256 nan 8.210 nan 0.000 0.455 197 V N 4.648 124.590 119.914 0.048 0.000 2.444 197 V HA 0.291 4.410 4.120 -0.000 0.000 0.294 197 V C -0.082 176.024 176.094 0.020 0.000 1.022 197 V CA -0.510 61.808 62.300 0.030 0.000 0.850 197 V CB 1.748 33.566 31.823 -0.007 0.000 0.992 197 V HN 0.777 nan 8.190 nan 0.000 0.426 198 S N 3.923 119.641 115.700 0.030 0.000 2.438 198 S HA 0.670 5.140 4.470 -0.000 0.000 0.293 198 S C -0.679 173.908 174.600 -0.022 0.000 1.141 198 S CA -0.330 57.873 58.200 0.005 0.000 1.080 198 S CB 0.720 63.933 63.200 0.022 0.000 0.978 198 S HN 0.876 nan 8.310 nan 0.000 0.479 199 E N 5.684 125.840 120.200 -0.073 0.000 2.349 199 E HA 0.388 4.738 4.350 -0.000 0.000 0.290 199 E C -2.455 174.030 176.600 -0.192 0.000 0.901 199 E CA -1.485 54.848 56.400 -0.112 0.000 0.800 199 E CB 1.662 31.316 29.700 -0.076 0.000 1.303 199 E HN 0.344 nan 8.360 nan 0.000 0.397 200 P HA -0.039 nan 4.420 nan 0.000 0.222 200 P C 0.393 177.556 177.300 -0.228 0.000 1.153 200 P CA 0.220 63.011 63.100 -0.514 0.000 0.798 200 P CB 0.350 31.230 31.700 -1.365 0.000 0.796 201 S N 0.552 116.176 115.700 -0.127 0.000 2.516 201 S HA 0.041 4.511 4.470 -0.000 0.000 0.282 201 S C 0.949 175.559 174.600 0.017 0.000 1.286 201 S CA -0.401 57.795 58.200 -0.006 0.000 1.066 201 S CB -0.052 63.181 63.200 0.054 0.000 0.884 201 S HN -0.119 nan 8.310 nan 0.000 0.491 202 D N 4.065 124.499 120.400 0.056 0.000 2.097 202 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 202 D C 1.350 177.692 176.300 0.070 0.000 0.989 202 D CA 1.199 55.231 54.000 0.053 0.000 0.827 202 D CB -0.403 40.438 40.800 0.069 0.000 0.966 202 D HN 0.710 nan 8.370 nan 0.000 0.456 203 F N 1.830 121.774 119.950 -0.011 0.000 2.069 203 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 203 F C 2.360 178.148 175.800 -0.021 0.000 1.113 203 F CA 1.578 59.572 58.000 -0.011 0.000 1.214 203 F CB -0.049 38.951 39.000 0.001 0.000 0.978 203 F HN -0.213 nan 8.300 nan 0.000 0.474 204 R N -0.332 120.129 120.500 -0.066 0.000 2.092 204 R HA -0.099 4.240 4.340 -0.000 0.000 0.231 204 R C 2.489 178.686 176.300 -0.172 0.000 1.119 204 R CA 1.269 57.273 56.100 -0.161 0.000 0.970 204 R CB -0.386 29.914 30.300 -0.000 0.000 0.864 204 R HN 0.264 nan 8.270 nan 0.000 0.440 205 R N 0.729 121.162 120.500 -0.112 0.000 2.096 205 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 205 R C 2.007 178.232 176.300 -0.125 0.000 1.127 205 R CA 1.797 57.837 56.100 -0.100 0.000 0.968 205 R CB 0.005 30.265 30.300 -0.067 0.000 0.861 205 R HN 0.044 nan 8.270 nan 0.000 0.440 206 E N 0.633 120.740 120.200 -0.155 0.000 2.106 206 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 206 E C 1.913 178.378 176.600 -0.224 0.000 0.984 206 E CA 1.113 57.414 56.400 -0.165 0.000 0.806 206 E CB -0.260 29.351 29.700 -0.149 0.000 0.750 206 E HN 0.373 nan 8.360 nan 0.000 0.458 207 L N 0.051 121.067 121.223 -0.346 0.000 2.042 207 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 207 L C 2.519 179.267 176.870 -0.204 0.000 1.076 207 L CA 1.307 55.952 54.840 -0.324 0.000 0.749 207 L CB -0.725 41.085 42.059 -0.415 0.000 0.893 207 L HN 0.268 nan 8.230 nan 0.000 0.432 208 A N -0.049 122.665 122.820 -0.176 0.000 1.908 208 A HA -0.277 4.042 4.320 -0.000 0.000 0.218 208 A C 2.285 179.802 177.584 -0.110 0.000 1.181 208 A CA 2.095 54.052 52.037 -0.133 0.000 0.627 208 A CB -0.417 18.516 19.000 -0.112 0.000 0.818 208 A HN 0.222 nan 8.150 nan 0.000 0.445 209 K N 0.293 120.629 120.400 -0.107 0.000 2.026 209 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 209 K C 1.922 178.466 176.600 -0.093 0.000 1.048 209 K CA 1.966 58.198 56.287 -0.092 0.000 0.929 209 K CB -0.272 32.176 32.500 -0.087 0.000 0.713 209 K HN 0.506 nan 8.250 nan 0.000 0.439 210 K N -0.354 119.982 120.400 -0.107 0.000 2.103 210 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 210 K C 1.957 178.502 176.600 -0.091 0.000 1.048 210 K CA 1.445 57.673 56.287 -0.098 0.000 0.930 210 K CB -0.159 32.273 32.500 -0.114 0.000 0.716 210 K HN -0.034 nan 8.250 nan 0.000 0.444 211 V N -0.340 119.513 119.914 -0.103 0.000 2.358 211 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 211 V C 1.508 177.554 176.094 -0.079 0.000 1.047 211 V CA 1.913 64.154 62.300 -0.097 0.000 1.035 211 V CB 0.045 31.799 31.823 -0.115 0.000 0.658 211 V HN 0.678 nan 8.190 nan 0.000 0.452 212 G N -1.450 107.306 108.800 -0.074 0.000 3.771 212 G HA2 0.193 4.153 3.960 -0.000 0.000 0.221 212 G HA3 0.193 4.153 3.960 -0.000 0.000 0.221 212 G C 0.100 174.973 174.900 -0.043 0.000 0.897 212 G CA -0.126 44.943 45.100 -0.053 0.000 1.034 212 G HN 0.707 nan 8.290 nan 0.000 0.720 213 A N 0.441 123.228 122.820 -0.056 0.000 2.565 213 A HA 0.434 4.754 4.320 -0.000 0.000 0.237 213 A C 1.223 178.773 177.584 -0.057 0.000 1.053 213 A CA 1.014 53.026 52.037 -0.043 0.000 0.755 213 A CB 0.318 19.292 19.000 -0.043 0.000 0.980 213 A HN 0.232 nan 8.150 nan 0.000 0.506 214 D N 0.132 120.503 120.400 -0.047 0.000 2.162 214 D HA 0.033 4.673 4.640 -0.000 0.000 0.203 214 D C -0.426 175.628 176.300 -0.410 0.000 0.967 214 D CA 1.717 55.619 54.000 -0.164 0.000 0.840 214 D CB 0.088 40.811 40.800 -0.128 0.000 0.972 214 D HN 0.660 nan 8.370 nan 0.000 0.482 215 Y N -0.427 119.833 120.300 -0.066 0.000 2.492 215 Y HA 0.340 4.890 4.550 -0.000 0.000 0.346 215 Y C -0.152 175.719 175.900 -0.048 0.000 0.997 215 Y CA -1.258 56.810 58.100 -0.053 0.000 1.025 215 Y CB 2.237 40.659 38.460 -0.064 0.000 1.263 215 Y HN -0.322 nan 8.280 nan 0.000 0.454 216 V N 0.998 120.973 119.914 0.102 0.000 2.769 216 V HA 0.781 4.900 4.120 -0.000 0.000 0.312 216 V C -0.864 175.257 176.094 0.044 0.000 1.061 216 V CA -0.969 61.357 62.300 0.043 0.000 0.931 216 V CB 2.164 33.983 31.823 -0.007 0.000 1.010 216 V HN 0.707 nan 8.190 nan 0.000 0.433 217 I N 2.752 123.333 120.570 0.018 0.000 2.619 217 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 217 I C -0.968 175.139 176.117 -0.016 0.000 1.100 217 I CA -0.527 60.779 61.300 0.010 0.000 1.043 217 I CB 2.323 40.327 38.000 0.007 0.000 1.239 217 I HN 0.759 nan 8.210 nan 0.000 0.420 218 N N 8.177 126.869 118.700 -0.013 0.000 2.500 218 N HA 0.294 5.033 4.740 -0.000 0.000 0.236 218 N C -1.884 173.621 175.510 -0.007 0.000 1.022 218 N CA -2.401 50.626 53.050 -0.038 0.000 0.935 218 N CB 1.350 39.831 38.487 -0.009 0.000 1.147 218 N HN 0.284 nan 8.380 nan 0.000 0.512 219 P HA -0.012 nan 4.420 nan 0.000 0.237 219 P C 0.657 178.130 177.300 0.289 0.000 1.178 219 P CA 0.520 63.660 63.100 0.067 0.000 0.766 219 P CB 0.057 31.776 31.700 0.031 0.000 0.876 220 F N 0.538 120.505 119.950 0.027 0.000 2.743 220 F HA 0.156 4.683 4.527 -0.000 0.000 0.297 220 F C 1.916 177.729 175.800 0.021 0.000 1.131 220 F CA 0.061 58.076 58.000 0.026 0.000 1.426 220 F CB -0.534 38.484 39.000 0.031 0.000 1.116 220 F HN 0.051 nan 8.300 nan 0.000 0.583 221 E N -0.740 119.577 120.200 0.194 0.000 2.508 221 E HA 0.106 4.456 4.350 -0.000 0.000 0.217 221 E C -0.099 176.546 176.600 0.076 0.000 0.896 221 E CA 0.117 56.584 56.400 0.112 0.000 1.118 221 E CB 0.784 30.537 29.700 0.089 0.000 1.133 221 E HN 0.322 nan 8.360 nan 0.000 0.526 222 E N 0.939 121.182 120.200 0.072 0.000 2.317 222 E HA 0.168 4.518 4.350 -0.000 0.000 0.270 222 E C -1.202 175.423 176.600 0.042 0.000 0.885 222 E CA -0.683 55.743 56.400 0.044 0.000 0.760 222 E CB 1.755 31.474 29.700 0.031 0.000 1.227 222 E HN -0.129 nan 8.360 nan 0.000 0.434 223 D N 2.534 122.948 120.400 0.023 0.000 2.359 223 D HA 0.029 4.668 4.640 -0.000 0.000 0.250 223 D C 0.935 177.233 176.300 -0.003 0.000 1.264 223 D CA 0.075 54.082 54.000 0.012 0.000 0.911 223 D CB 1.176 41.977 40.800 0.002 0.000 1.056 223 D HN 0.213 nan 8.370 nan 0.000 0.499 224 V N 4.255 124.167 119.914 -0.002 0.000 2.252 224 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 224 V C 2.502 178.567 176.094 -0.049 0.000 1.056 224 V CA 1.418 63.704 62.300 -0.023 0.000 1.022 224 V CB -0.391 31.419 31.823 -0.023 0.000 0.641 224 V HN 0.513 nan 8.190 nan 0.000 0.445 225 V N -0.501 119.380 119.914 -0.054 0.000 2.295 225 V HA -0.283 3.836 4.120 -0.000 0.000 0.246 225 V C 2.406 178.464 176.094 -0.061 0.000 1.049 225 V CA 2.146 64.404 62.300 -0.070 0.000 1.024 225 V CB -0.774 31.008 31.823 -0.070 0.000 0.648 225 V HN 0.528 nan 8.190 nan 0.000 0.447 226 K N -0.238 120.135 120.400 -0.045 0.000 2.057 226 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 226 K C 2.219 178.788 176.600 -0.052 0.000 1.049 226 K CA 1.509 57.771 56.287 -0.042 0.000 0.931 226 K CB -0.217 32.266 32.500 -0.027 0.000 0.714 226 K HN 0.484 nan 8.250 nan 0.000 0.440 227 E N 0.773 120.942 120.200 -0.053 0.000 2.110 227 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 227 E C 1.277 177.807 176.600 -0.116 0.000 0.988 227 E CA 0.601 56.958 56.400 -0.071 0.000 0.804 227 E CB -0.310 29.358 29.700 -0.054 0.000 0.745 227 E HN 0.026 nan 8.360 nan 0.000 0.458 231 I N 1.787 122.225 120.570 -0.220 0.000 2.226 231 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 231 I C 1.908 177.904 176.117 -0.202 0.000 1.100 231 I CA 2.069 63.167 61.300 -0.336 0.000 1.374 231 I CB -0.161 37.466 38.000 -0.622 0.000 1.057 231 I HN 0.124 nan 8.210 nan 0.000 0.413 232 T N -3.714 110.750 114.554 -0.148 0.000 3.186 232 T HA 0.124 4.474 4.350 -0.000 0.000 0.257 232 T C 0.300 174.966 174.700 -0.057 0.000 1.029 232 T CA -0.363 61.682 62.100 -0.092 0.000 0.916 232 T CB -0.205 68.613 68.868 -0.083 0.000 1.041 232 T HN 0.225 nan 8.240 nan 0.000 0.562 233 D N 1.293 121.659 120.400 -0.056 0.000 2.751 233 D HA -0.183 4.456 4.640 -0.000 0.000 0.233 233 D C 1.326 177.607 176.300 -0.032 0.000 1.149 233 D CA 1.653 55.633 54.000 -0.034 0.000 0.682 233 D CB -1.673 39.117 40.800 -0.018 0.000 1.068 233 D HN 0.950 nan 8.370 nan 0.000 0.429 234 G N -0.559 108.216 108.800 -0.041 0.000 2.199 234 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.254 234 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.254 234 G C 0.883 175.764 174.900 -0.033 0.000 0.982 234 G CA 0.562 45.641 45.100 -0.035 0.000 0.632 234 G HN 0.533 nan 8.290 nan 0.000 0.529 235 N N 0.647 119.328 118.700 -0.032 0.000 2.424 235 N HA 0.418 5.158 4.740 -0.000 0.000 0.178 235 N C 1.257 176.751 175.510 -0.028 0.000 1.060 235 N CA 0.763 53.798 53.050 -0.025 0.000 0.901 235 N CB 0.262 38.739 38.487 -0.017 0.000 0.979 235 N HN 1.424 nan 8.380 nan 0.000 0.451 236 G N 0.629 109.405 108.800 -0.040 0.000 2.795 236 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.664 236 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.664 236 G C -0.297 174.583 174.900 -0.033 0.000 1.381 236 G CA -0.420 44.654 45.100 -0.043 0.000 0.853 236 G HN 0.282 nan 8.290 nan 0.000 0.545 237 V N -1.686 118.213 119.914 -0.025 0.000 2.686 237 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 237 V C 1.206 177.315 176.094 0.024 0.000 1.057 237 V CA 0.481 62.779 62.300 -0.002 0.000 1.012 237 V CB 1.685 33.518 31.823 0.016 0.000 1.006 237 V HN 0.674 nan 8.190 nan 0.000 0.477 238 D N 1.821 122.239 120.400 0.031 0.000 2.178 238 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 238 D C 0.481 176.819 176.300 0.063 0.000 0.980 238 D CA 1.441 55.466 54.000 0.042 0.000 0.842 238 D CB 0.273 41.097 40.800 0.041 0.000 0.948 238 D HN 0.467 nan 8.370 nan 0.000 0.472 239 V N 0.813 120.777 119.914 0.083 0.000 2.623 239 V HA 0.262 4.382 4.120 -0.000 0.000 0.304 239 V C -1.139 175.063 176.094 0.179 0.000 1.054 239 V CA -1.032 61.332 62.300 0.106 0.000 0.882 239 V CB 2.563 34.433 31.823 0.079 0.000 1.002 239 V HN -0.086 nan 8.190 nan 0.000 0.424 240 F N 6.563 126.522 119.950 0.015 0.000 2.449 240 F HA 0.786 5.313 4.527 -0.001 0.000 0.342 240 F C -1.173 174.633 175.800 0.010 0.000 1.127 240 F CA -1.337 56.671 58.000 0.014 0.000 0.975 240 F CB 1.287 40.286 39.000 -0.002 0.000 1.146 240 F HN 0.334 nan 8.300 nan 0.000 0.444 241 L N 5.952 126.990 121.223 -0.309 0.000 2.319 241 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 241 L C -0.348 176.182 176.870 -0.566 0.000 1.005 241 L CA -0.768 53.793 54.840 -0.466 0.000 0.828 241 L CB 1.553 43.580 42.059 -0.054 0.000 1.227 241 L HN 0.494 nan 8.230 nan 0.000 0.415 242 E N 3.001 122.708 120.200 -0.822 0.000 2.046 242 E HA 0.226 4.576 4.350 -0.000 0.000 0.279 242 E C -0.681 175.710 176.600 -0.349 0.000 0.989 242 E CA -0.166 55.965 56.400 -0.449 0.000 0.798 242 E CB 0.767 30.241 29.700 -0.377 0.000 1.086 242 E HN 0.415 nan 8.360 nan 0.000 0.399 243 F N 1.461 121.369 119.950 -0.071 0.000 2.683 243 F HA 0.057 4.584 4.527 -0.000 0.000 0.306 243 F C 1.783 177.553 175.800 -0.050 0.000 1.102 243 F CA 0.074 58.032 58.000 -0.069 0.000 1.244 243 F CB 0.636 39.604 39.000 -0.053 0.000 1.029 243 F HN 0.375 nan 8.300 nan 0.000 0.545 244 S N -1.577 114.192 115.700 0.114 0.000 2.539 244 S HA 0.322 4.791 4.470 -0.000 0.000 0.226 244 S C 1.828 176.428 174.600 0.001 0.000 1.054 244 S CA 0.540 58.788 58.200 0.080 0.000 0.910 244 S CB 0.218 63.487 63.200 0.114 0.000 0.818 244 S HN 0.392 nan 8.310 nan 0.000 0.490 245 G N 1.614 110.338 108.800 -0.127 0.000 2.203 245 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.263 245 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.263 245 G C 0.194 175.090 174.900 -0.007 0.000 1.012 245 G CA 0.161 45.032 45.100 -0.381 0.000 0.749 245 G HN 1.383 nan 8.290 nan 0.000 0.512 246 A N -0.036 122.903 122.820 0.198 0.000 2.276 246 A HA 0.765 5.085 4.320 -0.000 0.000 0.300 246 A C -0.347 177.474 177.584 0.395 0.000 1.235 246 A CA -0.878 51.330 52.037 0.284 0.000 0.867 246 A CB 1.012 20.143 19.000 0.217 0.000 1.137 246 A HN 0.068 nan 8.150 nan 0.000 0.527 247 P HA -0.195 nan 4.420 nan 0.000 0.216 247 P C 1.469 178.823 177.300 0.090 0.000 1.150 247 P CA 1.341 64.508 63.100 0.111 0.000 0.843 247 P CB 0.324 32.057 31.700 0.055 0.000 0.787 248 K N -0.035 120.439 120.400 0.124 0.000 2.097 248 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 248 K C 1.937 178.596 176.600 0.099 0.000 1.050 248 K CA 1.438 57.782 56.287 0.096 0.000 0.938 248 K CB -1.144 31.425 32.500 0.115 0.000 0.718 248 K HN -0.067 nan 8.250 nan 0.000 0.442 249 A N 0.735 123.649 122.820 0.156 0.000 1.908 249 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 249 A C 2.063 179.760 177.584 0.189 0.000 1.181 249 A CA 1.641 53.778 52.037 0.165 0.000 0.627 249 A CB -0.783 18.353 19.000 0.226 0.000 0.818 249 A HN 0.370 nan 8.150 nan 0.000 0.445 250 L N 0.262 121.643 121.223 0.263 0.000 2.013 250 L HA -0.212 4.127 4.340 -0.000 0.000 0.212 250 L C 2.303 179.198 176.870 0.041 0.000 1.073 250 L CA 2.845 57.842 54.840 0.261 0.000 0.753 250 L CB -0.728 41.395 42.059 0.108 0.000 0.890 250 L HN 0.632 nan 8.230 nan 0.000 0.432 251 E N -1.195 118.996 120.200 -0.017 0.000 2.051 251 E HA -0.266 4.083 4.350 -0.000 0.000 0.192 251 E C 2.094 178.619 176.600 -0.126 0.000 0.991 251 E CA 1.400 57.760 56.400 -0.065 0.000 0.799 251 E CB -0.145 29.532 29.700 -0.037 0.000 0.748 251 E HN 0.706 nan 8.360 nan 0.000 0.449 252 Q N -0.236 119.486 119.800 -0.129 0.000 2.020 252 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 252 Q C 2.299 178.066 176.000 -0.388 0.000 0.982 252 Q CA 1.381 57.074 55.803 -0.183 0.000 0.838 252 Q CB -0.367 28.303 28.738 -0.114 0.000 0.899 252 Q HN 0.424 nan 8.270 nan 0.000 0.423 253 G N 1.088 109.440 108.800 -0.746 0.000 2.440 253 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.218 253 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.218 253 G C 1.384 175.658 174.900 -1.042 0.000 1.154 253 G CA 0.729 44.770 45.100 -1.764 0.000 0.767 253 G HN 0.192 nan 8.290 nan 0.000 0.552 254 L N -0.276 120.628 121.223 -0.532 0.000 2.201 254 L HA -0.048 4.291 4.340 -0.000 0.000 0.212 254 L C 3.049 179.819 176.870 -0.167 0.000 1.105 254 L CA 0.792 55.513 54.840 -0.198 0.000 0.775 254 L CB -0.328 41.664 42.059 -0.112 0.000 0.913 254 L HN 0.294 nan 8.230 nan 0.000 0.440 255 Q N -0.181 119.506 119.800 -0.189 0.000 2.123 255 Q HA -0.082 4.257 4.340 -0.000 0.000 0.199 255 Q C 2.388 178.309 176.000 -0.131 0.000 0.966 255 Q CA 1.403 57.128 55.803 -0.129 0.000 0.845 255 Q CB -0.119 28.554 28.738 -0.110 0.000 0.907 255 Q HN 0.536 nan 8.270 nan 0.000 0.439 256 A N 0.425 123.130 122.820 -0.192 0.000 2.072 256 A HA 0.052 4.371 4.320 -0.000 0.000 0.216 256 A C 1.069 178.586 177.584 -0.112 0.000 1.156 256 A CA -0.053 51.891 52.037 -0.155 0.000 0.701 256 A CB 0.002 18.887 19.000 -0.190 0.000 0.816 256 A HN 0.210 nan 8.150 nan 0.000 0.458 257 V N 0.924 120.771 119.914 -0.113 0.000 2.740 257 V HA 0.236 4.355 4.120 -0.000 0.000 0.303 257 V C 0.898 176.980 176.094 -0.020 0.000 1.054 257 V CA 0.217 62.500 62.300 -0.028 0.000 1.106 257 V CB 0.931 32.775 31.823 0.036 0.000 0.957 257 V HN 0.443 nan 8.190 nan 0.000 0.486 258 T N 7.970 122.522 114.554 -0.003 0.000 2.903 258 T HA 0.224 4.574 4.350 -0.000 0.000 0.314 258 T C -2.452 172.250 174.700 0.003 0.000 1.078 258 T CA -0.753 61.346 62.100 -0.003 0.000 1.114 258 T CB 0.838 69.708 68.868 0.004 0.000 0.987 258 T HN 0.687 nan 8.240 nan 0.000 0.548 259 P HA 0.220 nan 4.420 nan 0.000 0.265 259 P C 0.019 177.326 177.300 0.012 0.000 1.193 259 P CA 0.702 63.807 63.100 0.010 0.000 0.765 259 P CB 0.269 31.974 31.700 0.010 0.000 0.823 260 A N 2.154 124.982 122.820 0.012 0.000 2.847 260 A HA -0.136 4.184 4.320 -0.000 0.000 0.263 260 A C 1.084 178.675 177.584 0.011 0.000 1.391 260 A CA 1.069 53.112 52.037 0.010 0.000 0.866 260 A CB -2.266 16.742 19.000 0.012 0.000 1.057 260 A HN 0.706 nan 8.150 nan 0.000 0.673 261 G N -1.176 107.633 108.800 0.015 0.000 2.553 261 G HA2 0.478 4.438 3.960 -0.000 0.000 0.278 261 G HA3 0.478 4.438 3.960 -0.000 0.000 0.278 261 G C 0.140 175.056 174.900 0.026 0.000 1.349 261 G CA 0.118 45.235 45.100 0.029 0.000 1.037 261 G HN 0.809 nan 8.290 nan 0.000 0.508 262 R N -1.020 119.510 120.500 0.050 0.000 2.561 262 R HA 0.519 4.859 4.340 -0.000 0.000 0.297 262 R C -1.749 174.590 176.300 0.065 0.000 0.969 262 R CA -0.387 55.742 56.100 0.049 0.000 0.879 262 R CB 1.888 32.252 30.300 0.105 0.000 1.178 262 R HN 0.275 nan 8.270 nan 0.000 0.445 263 V N 2.459 122.384 119.914 0.018 0.000 2.604 263 V HA 0.448 4.567 4.120 -0.000 0.000 0.305 263 V C -0.337 175.729 176.094 -0.047 0.000 1.043 263 V CA -0.676 61.610 62.300 -0.023 0.000 0.888 263 V CB 2.154 33.986 31.823 0.016 0.000 0.995 263 V HN 0.780 nan 8.190 nan 0.000 0.429 264 S N 5.247 120.846 115.700 -0.168 0.000 2.478 264 S HA 0.682 5.152 4.470 -0.000 0.000 0.312 264 S C -0.614 173.781 174.600 -0.342 0.000 1.094 264 S CA -0.498 57.604 58.200 -0.162 0.000 1.081 264 S CB 1.015 64.109 63.200 -0.177 0.000 1.007 264 S HN 0.528 nan 8.310 nan 0.000 0.475 265 L N 4.251 125.340 121.223 -0.225 0.000 2.277 265 L HA 0.440 4.780 4.340 -0.000 0.000 0.284 265 L C 0.395 177.130 176.870 -0.225 0.000 1.028 265 L CA -0.399 54.305 54.840 -0.227 0.000 0.835 265 L CB 1.127 43.149 42.059 -0.062 0.000 1.215 265 L HN 0.563 nan 8.230 nan 0.000 0.425 266 L N 2.436 123.448 121.223 -0.352 0.000 2.362 266 L HA 0.454 4.793 4.340 -0.000 0.000 0.204 266 L C 1.412 178.141 176.870 -0.235 0.000 1.060 266 L CA 0.691 55.355 54.840 -0.294 0.000 0.827 266 L CB 0.153 41.958 42.059 -0.423 0.000 1.027 266 L HN 0.543 nan 8.230 nan 0.000 0.474 267 G N 0.644 109.277 108.800 -0.279 0.000 2.491 267 G HA2 0.379 4.339 3.960 -0.000 0.000 0.238 267 G HA3 0.379 4.339 3.960 -0.000 0.000 0.238 267 G C -0.908 173.677 174.900 -0.525 0.000 1.277 267 G CA -0.304 44.613 45.100 -0.305 0.000 0.851 267 G HN 0.167 nan 8.290 nan 0.000 0.573 268 L N 1.125 122.074 121.223 -0.457 0.000 2.322 268 L HA 0.363 4.702 4.340 -0.000 0.000 0.281 268 L C -0.635 175.962 176.870 -0.455 0.000 1.014 268 L CA -0.930 53.655 54.840 -0.425 0.000 0.815 268 L CB 1.524 43.463 42.059 -0.200 0.000 1.247 268 L HN 0.475 nan 8.230 nan 0.000 0.421 269 Y N 2.536 122.841 120.300 0.009 0.000 2.298 269 Y HA 0.246 4.795 4.550 -0.000 0.000 0.329 269 Y C -1.118 174.791 175.900 0.014 0.000 1.293 269 Y CA -1.662 56.452 58.100 0.023 0.000 1.388 269 Y CB -0.098 38.381 38.460 0.032 0.000 1.309 269 Y HN 0.469 nan 8.280 nan 0.000 0.544 270 P HA 0.026 nan 4.420 nan 0.000 0.220 270 P C 0.220 177.574 177.300 0.090 0.000 1.148 270 P CA 1.441 64.599 63.100 0.096 0.000 0.803 270 P CB 0.358 32.114 31.700 0.094 0.000 0.782 271 G N -2.089 106.784 108.800 0.122 0.000 2.677 271 G HA2 0.265 4.225 3.960 -0.000 0.000 0.283 271 G HA3 0.265 4.225 3.960 -0.000 0.000 0.283 271 G C -1.346 173.610 174.900 0.093 0.000 1.221 271 G CA -0.753 44.399 45.100 0.088 0.000 0.851 271 G HN -0.177 nan 8.290 nan 0.000 0.504 272 K N -0.348 120.083 120.400 0.053 0.000 2.440 272 K HA 0.398 4.718 4.320 -0.000 0.000 0.270 272 K C 0.105 176.702 176.600 -0.004 0.000 0.980 272 K CA 0.069 56.373 56.287 0.028 0.000 0.953 272 K CB 1.185 33.694 32.500 0.015 0.000 0.925 272 K HN 0.587 nan 8.250 nan 0.000 0.497 273 V N -1.440 118.445 119.914 -0.050 0.000 2.769 273 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 273 V C -0.368 175.705 176.094 -0.035 0.000 1.061 273 V CA -0.862 61.378 62.300 -0.100 0.000 0.931 273 V CB 1.971 33.611 31.823 -0.305 0.000 1.010 273 V HN 0.647 nan 8.190 nan 0.000 0.433 274 T N 5.967 120.507 114.554 -0.023 0.000 2.772 274 T HA 0.710 5.059 4.350 -0.000 0.000 0.288 274 T C -0.540 174.178 174.700 0.029 0.000 0.994 274 T CA -0.138 61.970 62.100 0.013 0.000 0.951 274 T CB 0.484 69.355 68.868 0.005 0.000 0.933 274 T HN 0.559 nan 8.240 nan 0.000 0.447 275 I N 2.513 123.143 120.570 0.100 0.000 2.582 275 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 275 I C -0.088 176.134 176.117 0.176 0.000 1.066 275 I CA -0.944 60.419 61.300 0.106 0.000 1.053 275 I CB 2.169 40.211 38.000 0.070 0.000 1.241 275 I HN 0.541 nan 8.210 nan 0.000 0.421 276 D N 5.135 125.583 120.400 0.079 0.000 2.489 276 D HA 0.085 4.725 4.640 -0.000 0.000 0.237 276 D C 1.006 177.356 176.300 0.084 0.000 1.212 276 D CA 0.208 54.257 54.000 0.083 0.000 1.058 276 D CB -0.086 40.736 40.800 0.037 0.000 1.098 276 D HN 0.319 nan 8.370 nan 0.000 0.509 277 F N 1.519 121.433 119.950 -0.060 0.000 2.171 277 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 277 F C 2.093 177.817 175.800 -0.127 0.000 1.090 277 F CA 0.574 58.526 58.000 -0.080 0.000 1.293 277 F CB 0.028 38.977 39.000 -0.086 0.000 1.013 277 F HN 0.262 nan 8.300 nan 0.000 0.486 278 N N 0.377 119.093 118.700 0.026 0.000 2.025 278 N HA -0.187 4.553 4.740 -0.000 0.000 0.194 278 N C 1.448 176.840 175.510 -0.197 0.000 1.044 278 N CA 1.529 54.445 53.050 -0.223 0.000 0.851 278 N CB -0.716 37.667 38.487 -0.174 0.000 1.036 278 N HN 0.241 nan 8.380 nan 0.000 0.422 279 N N 0.229 118.961 118.700 0.054 0.000 2.333 279 N HA 0.077 4.817 4.740 -0.000 0.000 0.178 279 N C 1.622 177.199 175.510 0.111 0.000 1.018 279 N CA 0.453 53.634 53.050 0.219 0.000 0.882 279 N CB 0.180 38.773 38.487 0.178 0.000 0.984 279 N HN 0.263 nan 8.380 nan 0.000 0.434 280 L N -0.377 120.853 121.223 0.011 0.000 2.463 280 L HA 0.257 4.596 4.340 -0.000 0.000 0.219 280 L C 1.706 178.531 176.870 -0.075 0.000 1.088 280 L CA 0.384 55.202 54.840 -0.036 0.000 0.849 280 L CB 0.231 42.243 42.059 -0.078 0.000 1.012 280 L HN -0.006 nan 8.230 nan 0.000 0.468 281 I N -1.068 119.432 120.570 -0.116 0.000 3.443 281 I HA -0.005 4.165 4.170 -0.000 0.000 0.277 281 I C 2.036 178.107 176.117 -0.077 0.000 1.169 281 I CA 0.356 61.568 61.300 -0.147 0.000 1.419 281 I CB 0.482 38.285 38.000 -0.328 0.000 1.331 281 I HN -0.001 nan 8.210 nan 0.000 0.458 282 I N 0.446 120.964 120.570 -0.088 0.000 2.206 282 I HA -0.203 3.967 4.170 -0.000 0.000 0.239 282 I C 2.196 178.289 176.117 -0.040 0.000 1.078 282 I CA 1.422 62.656 61.300 -0.110 0.000 1.367 282 I CB -0.266 37.601 38.000 -0.221 0.000 1.078 282 I HN 0.044 nan 8.210 nan 0.000 0.413 283 F N 1.520 121.472 119.950 0.004 0.000 2.269 283 F HA -0.146 4.381 4.527 -0.001 0.000 0.301 283 F C 2.127 177.920 175.800 -0.012 0.000 1.082 283 F CA 1.200 59.198 58.000 -0.003 0.000 1.360 283 F CB -0.793 38.205 39.000 -0.003 0.000 1.041 283 F HN -0.003 nan 8.300 nan 0.000 0.512 284 K N -0.017 120.473 120.400 0.150 0.000 2.444 284 K HA 0.353 4.672 4.320 -0.000 0.000 0.193 284 K C 0.973 177.597 176.600 0.040 0.000 1.024 284 K CA 0.528 56.858 56.287 0.071 0.000 1.077 284 K CB -0.124 32.395 32.500 0.033 0.000 0.833 284 K HN 0.058 nan 8.250 nan 0.000 0.517 285 A N 1.603 124.447 122.820 0.040 0.000 2.596 285 A HA -0.197 4.122 4.320 -0.000 0.000 0.300 285 A C 0.077 177.655 177.584 -0.011 0.000 1.495 285 A CA 0.501 52.547 52.037 0.015 0.000 0.769 285 A CB -2.208 16.808 19.000 0.027 0.000 1.047 285 A HN 0.297 nan 8.150 nan 0.000 0.436 286 L N -0.268 120.937 121.223 -0.031 0.000 2.436 286 L HA 0.349 4.689 4.340 -0.000 0.000 0.265 286 L C 0.921 177.737 176.870 -0.090 0.000 1.168 286 L CA -0.101 54.709 54.840 -0.051 0.000 0.815 286 L CB 0.974 42.999 42.059 -0.058 0.000 1.109 286 L HN 0.422 nan 8.230 nan 0.000 0.462 287 T N 3.544 118.024 114.554 -0.123 0.000 2.749 287 T HA 0.551 4.900 4.350 -0.000 0.000 0.287 287 T C -0.076 174.419 174.700 -0.340 0.000 0.970 287 T CA -0.206 61.741 62.100 -0.255 0.000 0.980 287 T CB 0.571 69.276 68.868 -0.272 0.000 0.924 287 T HN 0.255 nan 8.240 nan 0.000 0.456 288 I N 3.638 123.979 120.570 -0.381 0.000 2.406 288 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 288 I C -1.120 174.771 176.117 -0.378 0.000 0.999 288 I CA -1.053 60.071 61.300 -0.294 0.000 1.124 288 I CB 1.528 39.436 38.000 -0.153 0.000 1.289 288 I HN 0.569 nan 8.210 nan 0.000 0.441 289 Y N 3.753 124.027 120.300 -0.042 0.000 2.334 289 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 289 Y C 0.883 176.755 175.900 -0.048 0.000 0.960 289 Y CA -0.823 57.257 58.100 -0.033 0.000 1.164 289 Y CB 1.740 40.176 38.460 -0.040 0.000 1.155 289 Y HN 0.582 nan 8.280 nan 0.000 0.478 290 G N 4.119 112.991 108.800 0.119 0.000 2.403 290 G HA2 0.483 4.443 3.960 -0.000 0.000 0.259 290 G HA3 0.483 4.443 3.960 -0.000 0.000 0.259 290 G C -0.642 174.297 174.900 0.066 0.000 1.244 290 G CA -0.390 44.749 45.100 0.064 0.000 0.849 290 G HN 0.456 nan 8.290 nan 0.000 0.532 291 I N 1.277 121.849 120.570 0.002 0.000 2.406 291 I HA 0.485 4.654 4.170 -0.000 0.000 0.290 291 I C 0.063 176.172 176.117 -0.014 0.000 0.999 291 I CA -0.410 60.879 61.300 -0.019 0.000 1.124 291 I CB 1.334 39.274 38.000 -0.100 0.000 1.289 291 I HN 0.414 nan 8.210 nan 0.000 0.441 292 T N 3.422 117.995 114.554 0.031 0.000 2.956 292 T HA 0.653 5.003 4.350 -0.000 0.000 0.312 292 T C 0.157 174.880 174.700 0.038 0.000 1.151 292 T CA 0.626 62.751 62.100 0.042 0.000 1.024 292 T CB 1.590 70.496 68.868 0.064 0.000 1.140 292 T HN 1.167 nan 8.240 nan 0.000 0.473 293 G N 3.798 112.582 108.800 -0.026 0.000 2.574 293 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.282 293 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.282 293 G C -0.602 174.126 174.900 -0.288 0.000 1.257 293 G CA 0.295 45.236 45.100 -0.265 0.000 0.956 293 G HN 0.918 nan 8.290 nan 0.000 0.560 294 R N -1.197 119.071 120.500 -0.385 0.000 2.698 294 R HA 0.518 4.858 4.340 -0.000 0.000 0.275 294 R C -1.054 175.021 176.300 -0.375 0.000 1.001 294 R CA -0.867 55.032 56.100 -0.335 0.000 0.896 294 R CB 1.477 31.613 30.300 -0.274 0.000 1.218 294 R HN 0.676 nan 8.270 nan 0.000 0.462 295 H N 1.692 120.585 119.070 -0.295 0.000 2.690 295 H HA 0.244 4.800 4.556 -0.000 0.000 0.314 295 H C -0.459 174.802 175.328 -0.112 0.000 1.069 295 H CA 0.153 56.066 56.048 -0.226 0.000 1.436 295 H CB 0.644 30.272 29.762 -0.222 0.000 1.462 295 H HN 0.090 nan 8.280 nan 0.000 0.511 296 L N 4.180 125.371 121.223 -0.053 0.000 2.294 296 L HA 0.131 4.471 4.340 -0.000 0.000 0.283 296 L C -0.295 176.443 176.870 -0.219 0.000 1.015 296 L CA -0.196 54.325 54.840 -0.531 0.000 0.831 296 L CB 1.013 42.544 42.059 -0.880 0.000 1.217 296 L HN 0.814 nan 8.230 nan 0.000 0.420 297 W N 0.852 122.307 121.300 0.259 0.000 3.008 297 W HA 0.149 4.809 4.660 -0.001 0.000 0.355 297 W C 1.865 178.595 176.519 0.352 0.000 1.095 297 W CA -0.382 57.123 57.345 0.267 0.000 1.738 297 W CB 0.513 30.168 29.460 0.324 0.000 1.091 297 W HN 0.584 nan 8.180 nan 0.000 0.574 298 E N 0.352 120.822 120.200 0.451 0.000 2.085 298 E HA -0.213 4.136 4.350 -0.000 0.000 0.194 298 E C 1.571 178.321 176.600 0.251 0.000 0.994 298 E CA 2.036 58.662 56.400 0.376 0.000 0.801 298 E CB 0.041 29.840 29.700 0.166 0.000 0.743 298 E HN 0.068 nan 8.360 nan 0.000 0.453 299 T N -0.083 114.548 114.554 0.129 0.000 2.720 299 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 299 T C 1.074 175.679 174.700 -0.158 0.000 1.037 299 T CA 1.603 63.673 62.100 -0.049 0.000 1.144 299 T CB -0.440 68.346 68.868 -0.137 0.000 0.864 299 T HN 0.399 nan 8.240 nan 0.000 0.444 300 W N 0.279 121.407 121.300 -0.287 0.000 2.363 300 W HA -0.007 4.653 4.660 -0.001 0.000 0.296 300 W C 2.003 178.184 176.519 -0.564 0.000 1.212 300 W CA 0.406 57.305 57.345 -0.743 0.000 1.260 300 W CB -0.737 27.843 29.460 -1.468 0.000 1.131 300 W HN 0.302 nan 8.180 nan 0.000 0.530 301 Y N 0.202 120.574 120.300 0.120 0.000 2.145 301 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 301 Y C 2.613 178.603 175.900 0.149 0.000 1.145 301 Y CA 2.103 60.383 58.100 0.301 0.000 1.148 301 Y CB -1.321 37.324 38.460 0.308 0.000 0.981 301 Y HN -0.197 nan 8.280 nan 0.000 0.507 302 T N -0.412 114.271 114.554 0.215 0.000 2.652 302 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 302 T C 2.154 176.865 174.700 0.019 0.000 1.039 302 T CA 1.815 63.967 62.100 0.085 0.000 1.153 302 T CB -0.907 67.972 68.868 0.017 0.000 0.863 302 T HN 0.104 nan 8.240 nan 0.000 0.428 303 V N 1.255 121.124 119.914 -0.075 0.000 2.282 303 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 303 V C 2.747 178.828 176.094 -0.022 0.000 1.057 303 V CA 2.151 64.374 62.300 -0.129 0.000 1.032 303 V CB -0.924 30.704 31.823 -0.325 0.000 0.645 303 V HN 0.519 nan 8.190 nan 0.000 0.447 304 S N -0.665 115.077 115.700 0.070 0.000 2.356 304 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 304 S C 2.197 176.898 174.600 0.168 0.000 1.032 304 S CA 1.336 59.659 58.200 0.204 0.000 1.005 304 S CB -0.229 63.232 63.200 0.435 0.000 0.867 304 S HN 0.462 nan 8.310 nan 0.000 0.449 305 R N 0.869 121.468 120.500 0.165 0.000 2.081 305 R HA 0.053 4.393 4.340 -0.000 0.000 0.235 305 R C 2.361 178.703 176.300 0.070 0.000 1.131 305 R CA 1.005 57.180 56.100 0.124 0.000 0.960 305 R CB -1.357 29.017 30.300 0.123 0.000 0.856 305 R HN 0.459 nan 8.270 nan 0.000 0.436 306 L N 0.604 121.851 121.223 0.040 0.000 2.042 306 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 306 L C 2.527 179.393 176.870 -0.006 0.000 1.076 306 L CA 1.163 56.004 54.840 0.002 0.000 0.749 306 L CB -0.537 41.504 42.059 -0.029 0.000 0.893 306 L HN 0.117 nan 8.230 nan 0.000 0.432 307 L N -0.797 120.431 121.223 0.008 0.000 2.012 307 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 307 L C 2.703 179.606 176.870 0.056 0.000 1.073 307 L CA 1.468 56.319 54.840 0.018 0.000 0.748 307 L CB -0.507 41.593 42.059 0.068 0.000 0.891 307 L HN 0.332 nan 8.230 nan 0.000 0.431 308 Q N -0.581 119.268 119.800 0.083 0.000 2.226 308 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 308 Q C 2.361 178.397 176.000 0.060 0.000 0.975 308 Q CA 1.705 57.560 55.803 0.087 0.000 0.866 308 Q CB -0.139 28.658 28.738 0.098 0.000 0.915 308 Q HN 0.617 nan 8.270 nan 0.000 0.440 309 S N -0.858 114.866 115.700 0.040 0.000 2.453 309 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 309 S C 1.653 176.262 174.600 0.015 0.000 1.005 309 S CA 0.730 58.945 58.200 0.025 0.000 0.949 309 S CB -0.163 63.046 63.200 0.015 0.000 0.774 309 S HN 0.542 nan 8.310 nan 0.000 0.510 310 G N 1.429 110.234 108.800 0.009 0.000 2.168 310 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 310 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 310 G C 0.842 175.724 174.900 -0.029 0.000 0.977 310 G CA 0.617 45.715 45.100 -0.003 0.000 0.659 310 G HN 0.500 nan 8.290 nan 0.000 0.533 311 K N -0.436 119.944 120.400 -0.034 0.000 2.400 311 K HA 0.259 4.578 4.320 -0.000 0.000 0.194 311 K C 1.311 177.873 176.600 -0.064 0.000 1.033 311 K CA 0.133 56.396 56.287 -0.039 0.000 1.021 311 K CB 0.213 32.697 32.500 -0.026 0.000 0.808 311 K HN 0.493 nan 8.250 nan 0.000 0.505 312 L N 2.243 123.408 121.223 -0.097 0.000 2.319 312 L HA 0.141 4.480 4.340 -0.000 0.000 0.280 312 L C 0.463 177.237 176.870 -0.160 0.000 1.099 312 L CA -0.534 54.226 54.840 -0.133 0.000 0.828 312 L CB 0.303 42.260 42.059 -0.170 0.000 1.150 312 L HN -0.089 nan 8.230 nan 0.000 0.442 313 N N 3.826 122.447 118.700 -0.131 0.000 3.034 313 N HA 0.198 4.938 4.740 -0.000 0.000 0.265 313 N C 0.533 175.961 175.510 -0.137 0.000 1.166 313 N CA 0.004 52.983 53.050 -0.118 0.000 1.081 313 N CB 0.340 38.777 38.487 -0.084 0.000 1.378 313 N HN 0.590 nan 8.380 nan 0.000 0.520 314 L N 0.063 121.167 121.223 -0.199 0.000 2.416 314 L HA 0.100 4.440 4.340 -0.000 0.000 0.216 314 L C 1.199 178.032 176.870 -0.062 0.000 1.098 314 L CA 0.151 54.872 54.840 -0.198 0.000 0.840 314 L CB -0.006 41.793 42.059 -0.433 0.000 0.981 314 L HN 0.264 nan 8.230 nan 0.000 0.462 315 D N 0.998 121.393 120.400 -0.009 0.000 2.116 315 D HA -0.149 4.490 4.640 -0.000 0.000 0.193 315 D C -0.434 175.867 176.300 0.002 0.000 0.998 315 D CA 1.484 55.520 54.000 0.059 0.000 0.836 315 D CB -1.320 39.520 40.800 0.067 0.000 0.951 315 D HN 0.255 nan 8.370 nan 0.000 0.449 316 P HA -0.024 nan 4.420 nan 0.000 0.222 316 P C 1.548 178.809 177.300 -0.066 0.000 1.147 316 P CA 0.686 63.748 63.100 -0.063 0.000 0.790 316 P CB 0.010 31.658 31.700 -0.087 0.000 0.780 317 I N -1.269 119.268 120.570 -0.055 0.000 2.406 317 I HA -0.091 4.079 4.170 -0.000 0.000 0.249 317 I C 1.098 177.212 176.117 -0.005 0.000 1.122 317 I CA 0.581 61.853 61.300 -0.046 0.000 1.431 317 I CB -0.346 37.618 38.000 -0.060 0.000 1.087 317 I HN -0.186 nan 8.210 nan 0.000 0.424 318 I N 2.334 122.911 120.570 0.012 0.000 2.357 318 I HA -0.050 4.119 4.170 -0.000 0.000 0.300 318 I C 1.569 177.675 176.117 -0.017 0.000 1.159 318 I CA 0.057 61.369 61.300 0.019 0.000 1.339 318 I CB 0.255 38.282 38.000 0.046 0.000 1.458 318 I HN 0.247 nan 8.210 nan 0.000 0.577 319 T N 1.065 115.625 114.554 0.009 0.000 3.054 319 T HA 0.059 4.409 4.350 -0.000 0.000 0.259 319 T C 0.706 175.164 174.700 -0.402 0.000 1.092 319 T CA 0.664 62.710 62.100 -0.091 0.000 1.121 319 T CB -0.020 68.903 68.868 0.091 0.000 0.912 319 T HN 0.451 nan 8.240 nan 0.000 0.489 320 H N 0.534 119.508 119.070 -0.161 0.000 2.924 320 H HA 0.501 5.057 4.556 -0.000 0.000 0.333 320 H C -1.208 173.890 175.328 -0.383 0.000 0.979 320 H CA -0.749 55.091 56.048 -0.348 0.000 1.326 320 H CB 1.872 31.394 29.762 -0.399 0.000 1.600 320 H HN 0.100 nan 8.280 nan 0.000 0.520 321 K N 3.557 123.762 120.400 -0.325 0.000 2.449 321 K HA 0.277 4.596 4.320 -0.000 0.000 0.257 321 K C -1.264 175.178 176.600 -0.264 0.000 0.989 321 K CA -0.513 55.638 56.287 -0.227 0.000 0.916 321 K CB 0.792 33.207 32.500 -0.142 0.000 1.136 321 K HN 0.375 nan 8.250 nan 0.000 0.439 322 Y N 1.690 121.957 120.300 -0.056 0.000 2.334 322 Y HA 0.259 4.809 4.550 -0.000 0.000 0.328 322 Y C 0.223 176.153 175.900 0.050 0.000 1.130 322 Y CA -0.506 57.609 58.100 0.025 0.000 1.163 322 Y CB 1.240 39.759 38.460 0.097 0.000 1.207 322 Y HN 0.198 nan 8.280 nan 0.000 0.471 323 K N 2.667 123.189 120.400 0.204 0.000 2.267 323 K HA 0.480 4.800 4.320 -0.000 0.000 0.282 323 K C 0.421 177.042 176.600 0.035 0.000 1.078 323 K CA -0.070 56.262 56.287 0.076 0.000 0.903 323 K CB 0.711 33.237 32.500 0.043 0.000 1.111 323 K HN 0.943 nan 8.250 nan 0.000 0.475 324 G N 2.089 110.819 108.800 -0.116 0.000 2.752 324 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.234 324 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.234 324 G C -0.128 174.557 174.900 -0.358 0.000 1.367 324 G CA -0.530 44.363 45.100 -0.344 0.000 0.879 324 G HN 0.531 nan 8.290 nan 0.000 0.563 325 F N 0.471 120.321 119.950 -0.167 0.000 2.664 325 F HA 0.260 4.787 4.527 -0.000 0.000 0.303 325 F C 2.028 177.780 175.800 -0.079 0.000 1.092 325 F CA 0.350 58.120 58.000 -0.384 0.000 1.305 325 F CB 0.369 39.059 39.000 -0.515 0.000 1.054 325 F HN 0.327 nan 8.300 nan 0.000 0.565 326 D N 0.681 121.173 120.400 0.153 0.000 2.178 326 D HA -0.120 4.519 4.640 -0.000 0.000 0.201 326 D C 1.439 177.834 176.300 0.157 0.000 0.980 326 D CA 1.203 55.308 54.000 0.176 0.000 0.842 326 D CB -0.086 40.780 40.800 0.111 0.000 0.948 326 D HN 0.269 nan 8.370 nan 0.000 0.472 327 K N 0.565 121.006 120.400 0.068 0.000 2.500 327 K HA 0.029 4.349 4.320 -0.000 0.000 0.206 327 K C 1.200 177.683 176.600 -0.194 0.000 1.034 327 K CA -0.301 55.922 56.287 -0.107 0.000 1.179 327 K CB 0.031 32.421 32.500 -0.183 0.000 0.884 327 K HN 0.298 nan 8.250 nan 0.000 0.493 328 Y N 0.131 120.407 120.300 -0.040 0.000 2.256 328 Y HA -0.195 4.355 4.550 -0.001 0.000 0.288 328 Y C 1.349 177.328 175.900 0.132 0.000 1.155 328 Y CA 1.139 59.286 58.100 0.078 0.000 1.203 328 Y CB -0.433 38.085 38.460 0.098 0.000 0.980 328 Y HN 0.080 nan 8.280 nan 0.000 0.530 329 E N 0.563 120.360 120.200 -0.672 0.000 2.047 329 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 329 E C 2.168 178.688 176.600 -0.133 0.000 0.987 329 E CA 1.136 57.314 56.400 -0.370 0.000 0.799 329 E CB -0.221 29.236 29.700 -0.405 0.000 0.752 329 E HN 0.715 nan 8.360 nan 0.000 0.449 330 E N 0.955 121.056 120.200 -0.165 0.000 2.058 330 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 330 E C 2.106 178.620 176.600 -0.143 0.000 0.997 330 E CA 1.060 57.398 56.400 -0.103 0.000 0.801 330 E CB -0.093 29.564 29.700 -0.072 0.000 0.746 330 E HN 0.208 nan 8.360 nan 0.000 0.450 331 A N 0.557 123.203 122.820 -0.291 0.000 1.873 331 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 331 A C 1.981 179.353 177.584 -0.353 0.000 1.193 331 A CA 1.785 53.596 52.037 -0.376 0.000 0.629 331 A CB -1.110 17.550 19.000 -0.566 0.000 0.826 331 A HN 0.381 nan 8.150 nan 0.000 0.447 332 F N 0.051 119.807 119.950 -0.324 0.000 2.186 332 F HA -0.094 4.432 4.527 -0.000 0.000 0.299 332 F C 2.569 178.229 175.800 -0.234 0.000 1.090 332 F CA 1.506 59.257 58.000 -0.415 0.000 1.307 332 F CB -0.144 38.230 39.000 -1.044 0.000 1.019 332 F HN 0.179 nan 8.300 nan 0.000 0.489 333 E N 0.529 120.749 120.200 0.033 0.000 2.106 333 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 333 E C 1.360 177.966 176.600 0.011 0.000 0.984 333 E CA 0.442 56.887 56.400 0.076 0.000 0.806 333 E CB -0.578 29.176 29.700 0.091 0.000 0.750 333 E HN 0.312 nan 8.360 nan 0.000 0.458 337 A N 0.573 123.417 122.820 0.039 0.000 2.238 337 A HA 0.350 4.669 4.320 -0.000 0.000 0.208 337 A C 1.335 178.922 177.584 0.005 0.000 1.177 337 A CA 1.135 53.185 52.037 0.022 0.000 0.804 337 A CB -0.211 18.788 19.000 -0.002 0.000 0.823 337 A HN 0.747 nan 8.150 nan 0.000 0.482 338 G N -0.445 108.360 108.800 0.008 0.000 2.148 338 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.254 338 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.254 338 G C 0.624 175.515 174.900 -0.017 0.000 0.981 338 G CA 0.710 45.827 45.100 0.027 0.000 0.670 338 G HN 0.563 nan 8.290 nan 0.000 0.528 339 K N 0.669 120.990 120.400 -0.131 0.000 2.437 339 K HA 0.229 4.549 4.320 -0.000 0.000 0.198 339 K C 0.986 177.418 176.600 -0.279 0.000 1.024 339 K CA 0.849 56.897 56.287 -0.398 0.000 1.148 339 K CB 0.294 32.609 32.500 -0.308 0.000 0.860 339 K HN 0.592 nan 8.250 nan 0.000 0.515 340 T N -3.865 110.713 114.554 0.040 0.000 2.908 340 T HA 0.526 4.876 4.350 -0.000 0.000 0.290 340 T C 0.894 175.790 174.700 0.327 0.000 1.034 340 T CA -0.917 61.311 62.100 0.213 0.000 1.010 340 T CB 2.093 70.961 68.868 -0.000 0.000 1.068 340 T HN 0.042 nan 8.240 nan 0.000 0.481 341 G N 0.958 109.928 108.800 0.283 0.000 2.618 341 G HA2 0.403 4.363 3.960 -0.000 0.000 0.222 341 G HA3 0.403 4.363 3.960 -0.000 0.000 0.222 341 G C -0.239 174.699 174.900 0.064 0.000 1.520 341 G CA -0.078 45.096 45.100 0.124 0.000 0.930 341 G HN 0.736 nan 8.290 nan 0.000 0.547 342 K N -0.409 120.022 120.400 0.052 0.000 2.259 342 K HA 0.623 4.943 4.320 -0.000 0.000 0.252 342 K C -1.114 175.495 176.600 0.016 0.000 0.936 342 K CA -0.450 55.846 56.287 0.015 0.000 0.810 342 K CB 2.216 34.721 32.500 0.008 0.000 1.143 342 K HN 0.051 nan 8.250 nan 0.000 0.427 343 V N 4.104 123.978 119.914 -0.067 0.000 2.427 343 V HA 0.466 4.586 4.120 -0.000 0.000 0.286 343 V C -0.705 175.263 176.094 -0.209 0.000 1.034 343 V CA -0.850 61.366 62.300 -0.139 0.000 0.893 343 V CB 1.651 33.308 31.823 -0.277 0.000 0.982 343 V HN 0.479 nan 8.190 nan 0.000 0.452 344 V N 5.634 125.434 119.914 -0.190 0.000 2.495 344 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 344 V C -0.392 175.583 176.094 -0.199 0.000 1.031 344 V CA -0.521 61.693 62.300 -0.143 0.000 0.871 344 V CB 1.539 33.343 31.823 -0.032 0.000 0.988 344 V HN 0.633 nan 8.190 nan 0.000 0.432 348 K N 0.000 120.349 120.400 -0.084 0.000 2.780 348 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 348 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 348 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 348 K HN 0.000 nan 8.250 nan 0.000 0.543