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 1tbj_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLAGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.684 176.600 0.140 0.000 0.988 6 K CA 0.000 56.314 56.287 0.045 0.000 0.838 6 K CB 0.000 32.587 32.500 0.145 0.000 1.064 7 P HA 0.532 nan 4.420 nan 0.000 0.290 7 P C -0.904 176.423 177.300 0.045 0.000 1.275 7 P CA -0.681 62.470 63.100 0.086 0.000 0.841 7 P CB 0.761 32.489 31.700 0.047 0.000 1.042 8 I N 1.486 122.026 120.570 -0.050 0.000 2.498 8 I HA 0.386 4.554 4.170 -0.004 0.000 0.290 8 I C 0.056 176.105 176.117 -0.114 0.000 1.032 8 I CA -0.719 60.469 61.300 -0.188 0.000 1.073 8 I CB 1.650 39.354 38.000 -0.493 0.000 1.251 8 I HN 0.446 nan 8.210 nan 0.000 0.426 9 E N 5.639 125.791 120.200 -0.080 0.000 2.182 9 E HA 0.476 4.823 4.350 -0.004 0.000 0.258 9 E C -1.258 175.325 176.600 -0.028 0.000 0.879 9 E CA -0.645 55.738 56.400 -0.029 0.000 0.754 9 E CB 1.275 30.982 29.700 0.011 0.000 1.162 9 E HN 0.331 nan 8.360 nan 0.000 0.419 10 I N 5.349 125.908 120.570 -0.018 0.000 2.496 10 I HA 0.206 4.374 4.170 -0.004 0.000 0.285 10 I C -0.188 175.945 176.117 0.026 0.000 1.080 10 I CA 0.182 61.479 61.300 -0.005 0.000 1.404 10 I CB 0.757 38.753 38.000 -0.008 0.000 1.403 10 I HN 0.537 nan 8.210 nan 0.000 0.539 11 I N 5.608 126.182 120.570 0.007 0.000 2.447 11 I HA 0.439 4.606 4.170 -0.004 0.000 0.287 11 I C 0.465 176.601 176.117 0.031 0.000 1.023 11 I CA -0.582 60.711 61.300 -0.011 0.000 1.083 11 I CB 1.775 39.721 38.000 -0.089 0.000 1.245 11 I HN 0.642 nan 8.210 nan 0.000 0.434 12 G N 4.145 112.975 108.800 0.051 0.000 2.372 12 G HA2 0.585 4.542 3.960 -0.004 0.000 0.283 12 G HA3 0.585 4.542 3.960 -0.004 0.000 0.283 12 G C -0.224 174.756 174.900 0.134 0.000 1.177 12 G CA -0.364 44.784 45.100 0.079 0.000 0.842 12 G HN 0.752 nan 8.290 nan 0.000 0.503 13 A N 4.334 127.278 122.820 0.207 0.000 3.204 13 A HA 0.592 4.910 4.320 -0.004 0.000 0.327 13 A C -2.111 175.730 177.584 0.430 0.000 0.998 13 A CA -1.250 51.023 52.037 0.394 0.000 0.891 13 A CB 0.924 20.097 19.000 0.288 0.000 1.061 13 A HN 0.474 nan 8.150 nan 0.000 0.478 14 P HA 0.147 nan 4.420 nan 0.000 0.244 14 P C -0.924 176.650 177.300 0.457 0.000 1.723 14 P CA 0.446 63.751 63.100 0.342 0.000 1.110 14 P CB -0.550 31.289 31.700 0.231 0.000 1.972 15 F N 2.097 122.129 119.950 0.136 0.000 2.563 15 F HA 0.438 4.963 4.527 -0.004 0.000 0.316 15 F C 0.812 176.611 175.800 -0.003 0.000 1.076 15 F CA -0.513 57.477 58.000 -0.016 0.000 0.921 15 F CB 2.321 41.118 39.000 -0.339 0.000 1.209 15 F HN 0.073 nan 8.300 nan 0.000 0.462 16 S N 1.565 116.839 115.700 -0.710 0.000 2.820 16 S HA 0.166 4.634 4.470 -0.004 0.000 0.265 16 S C 0.785 175.074 174.600 -0.519 0.000 1.043 16 S CA -0.392 57.555 58.200 -0.422 0.000 1.245 16 S CB -0.009 63.070 63.200 -0.202 0.000 1.187 16 S HN 0.569 nan 8.310 nan 0.000 0.673 17 K N 2.109 121.898 120.400 -1.019 0.000 2.515 17 K HA 0.242 4.560 4.320 -0.004 0.000 0.196 17 K C 1.815 178.316 176.600 -0.165 0.000 1.038 17 K CA 0.911 56.892 56.287 -0.511 0.000 0.967 17 K CB -0.749 31.484 32.500 -0.445 0.000 0.780 17 K HN 0.548 nan 8.250 nan 0.000 0.483 18 G N 0.342 109.090 108.800 -0.086 0.000 2.559 18 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.216 18 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.216 18 G C 0.143 175.065 174.900 0.037 0.000 1.126 18 G CA 0.486 45.639 45.100 0.088 0.000 0.778 18 G HN 0.426 nan 8.290 nan 0.000 0.543 19 Q N -1.930 117.861 119.800 -0.016 0.000 2.648 19 Q HA 0.458 4.796 4.340 -0.004 0.000 0.300 19 Q C -2.495 173.487 176.000 -0.030 0.000 0.954 19 Q CA -1.501 54.296 55.803 -0.010 0.000 0.757 19 Q CB 1.338 30.077 28.738 0.002 0.000 1.482 19 Q HN -0.090 nan 8.270 nan 0.000 0.437 20 P HA -0.022 nan 4.420 nan 0.000 0.231 20 P C -0.534 176.753 177.300 -0.021 0.000 1.168 20 P CA 0.592 63.681 63.100 -0.019 0.000 0.779 20 P CB 0.438 32.132 31.700 -0.009 0.000 0.844 21 R N 0.840 121.329 120.500 -0.018 0.000 2.202 21 R HA 0.473 4.811 4.340 -0.004 0.000 0.334 21 R C 0.866 177.153 176.300 -0.023 0.000 1.036 21 R CA -0.377 55.714 56.100 -0.014 0.000 0.878 21 R CB 0.812 31.110 30.300 -0.004 0.000 1.067 21 R HN 0.026 nan 8.270 nan 0.000 0.457 22 G N 0.414 109.200 108.800 -0.023 0.000 2.483 22 G HA2 0.407 4.365 3.960 -0.004 0.000 0.248 22 G HA3 0.407 4.365 3.960 -0.004 0.000 0.248 22 G C 0.725 175.617 174.900 -0.013 0.000 1.248 22 G CA 0.406 45.489 45.100 -0.028 0.000 0.838 22 G HN 0.701 nan 8.290 nan 0.000 0.566 23 G N -0.743 108.050 108.800 -0.011 0.000 3.134 23 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.195 23 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.195 23 G C 1.361 176.268 174.900 0.011 0.000 1.054 23 G CA 0.808 45.910 45.100 0.003 0.000 0.828 23 G HN 1.417 nan 8.290 nan 0.000 0.462 24 V N 2.219 122.137 119.914 0.008 0.000 2.688 24 V HA -0.088 4.030 4.120 -0.004 0.000 0.256 24 V C 2.657 178.775 176.094 0.041 0.000 1.084 24 V CA 2.516 64.830 62.300 0.024 0.000 1.103 24 V CB -0.681 31.156 31.823 0.023 0.000 0.688 24 V HN 0.703 nan 8.190 nan 0.000 0.480 25 E N 1.984 122.204 120.200 0.034 0.000 2.204 25 E HA -0.258 4.090 4.350 -0.004 0.000 0.195 25 E C 1.780 178.423 176.600 0.071 0.000 0.990 25 E CA 1.373 57.816 56.400 0.071 0.000 0.821 25 E CB -0.403 29.333 29.700 0.061 0.000 0.750 25 E HN 0.653 nan 8.360 nan 0.000 0.477 26 K N 0.615 121.044 120.400 0.047 0.000 2.486 26 K HA 0.066 4.383 4.320 -0.004 0.000 0.194 26 K C 2.017 178.642 176.600 0.041 0.000 1.033 26 K CA 0.482 56.793 56.287 0.041 0.000 1.004 26 K CB -0.055 32.463 32.500 0.029 0.000 0.798 26 K HN 0.276 nan 8.250 nan 0.000 0.495 27 G N 2.816 111.643 108.800 0.046 0.000 2.476 27 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.218 27 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.218 27 G C -1.049 173.875 174.900 0.041 0.000 1.164 27 G CA 0.668 45.793 45.100 0.042 0.000 0.768 27 G HN 0.226 nan 8.290 nan 0.000 0.560 28 P HA -0.028 nan 4.420 nan 0.000 0.214 28 P C 2.361 179.682 177.300 0.035 0.000 1.162 28 P CA 2.075 65.204 63.100 0.048 0.000 0.879 28 P CB -0.222 31.518 31.700 0.067 0.000 0.786 29 A N 0.043 122.885 122.820 0.036 0.000 1.927 29 A HA -0.246 4.072 4.320 -0.004 0.000 0.220 29 A C 2.301 179.898 177.584 0.021 0.000 1.185 29 A CA 2.533 54.586 52.037 0.027 0.000 0.639 29 A CB -1.714 17.302 19.000 0.027 0.000 0.820 29 A HN 0.215 nan 8.150 nan 0.000 0.451 30 A N -0.973 121.860 122.820 0.022 0.000 2.014 30 A HA 0.138 4.456 4.320 -0.004 0.000 0.218 30 A C 2.113 179.706 177.584 0.015 0.000 1.163 30 A CA 1.238 53.286 52.037 0.019 0.000 0.652 30 A CB -0.406 18.606 19.000 0.020 0.000 0.808 30 A HN 0.473 nan 8.150 nan 0.000 0.449 31 L N -1.348 119.884 121.223 0.015 0.000 2.179 31 L HA -0.051 4.287 4.340 -0.004 0.000 0.208 31 L C 2.790 179.664 176.870 0.007 0.000 1.096 31 L CA 0.731 55.577 54.840 0.009 0.000 0.779 31 L CB -0.304 41.759 42.059 0.007 0.000 0.922 31 L HN 0.340 nan 8.230 nan 0.000 0.443 32 R N -0.143 120.363 120.500 0.010 0.000 2.093 32 R HA -0.126 4.212 4.340 -0.004 0.000 0.224 32 R C 2.166 178.469 176.300 0.006 0.000 1.101 32 R CA 0.658 56.762 56.100 0.007 0.000 0.979 32 R CB -0.100 30.205 30.300 0.009 0.000 0.877 32 R HN 0.004 nan 8.270 nan 0.000 0.441 33 K N 1.220 121.626 120.400 0.009 0.000 2.211 33 K HA -0.063 4.255 4.320 -0.004 0.000 0.204 33 K C 1.544 178.148 176.600 0.007 0.000 1.047 33 K CA 1.406 57.698 56.287 0.008 0.000 0.935 33 K CB -0.145 32.361 32.500 0.010 0.000 0.728 33 K HN 0.157 nan 8.250 nan 0.000 0.452 34 A N -0.874 121.951 122.820 0.008 0.000 2.208 34 A HA 0.278 4.596 4.320 -0.004 0.000 0.209 34 A C 1.303 178.891 177.584 0.006 0.000 1.161 34 A CA 0.788 52.830 52.037 0.008 0.000 0.782 34 A CB -0.445 18.561 19.000 0.009 0.000 0.816 34 A HN 0.462 nan 8.150 nan 0.000 0.477 35 G N -1.372 107.430 108.800 0.004 0.000 2.131 35 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.223 35 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.223 35 G C 0.707 175.606 174.900 -0.001 0.000 0.990 35 G CA 0.531 45.633 45.100 0.002 0.000 0.671 35 G HN 0.864 nan 8.290 nan 0.000 0.521 36 L N 0.746 121.968 121.223 -0.002 0.000 1.978 36 L HA -0.075 4.263 4.340 -0.004 0.000 0.218 36 L C 2.843 179.705 176.870 -0.013 0.000 1.075 36 L CA 3.142 57.978 54.840 -0.006 0.000 0.767 36 L CB -0.904 41.152 42.059 -0.006 0.000 0.890 36 L HN 0.352 nan 8.230 nan 0.000 0.434 37 V N -0.229 119.676 119.914 -0.015 0.000 2.255 37 V HA -0.318 3.799 4.120 -0.004 0.000 0.247 37 V C 2.618 178.699 176.094 -0.022 0.000 1.051 37 V CA 2.065 64.350 62.300 -0.025 0.000 1.018 37 V CB -0.840 30.972 31.823 -0.019 0.000 0.641 37 V HN 0.465 nan 8.190 nan 0.000 0.445 38 E N 0.299 120.491 120.200 -0.012 0.000 2.058 38 E HA -0.223 4.125 4.350 -0.004 0.000 0.194 38 E C 2.204 178.801 176.600 -0.005 0.000 0.997 38 E CA 1.402 57.797 56.400 -0.008 0.000 0.801 38 E CB -0.364 29.334 29.700 -0.003 0.000 0.746 38 E HN 0.550 nan 8.360 nan 0.000 0.450 39 K N -0.025 120.373 120.400 -0.004 0.000 2.209 39 K HA -0.062 4.256 4.320 -0.004 0.000 0.204 39 K C 2.053 178.653 176.600 -0.000 0.000 1.048 39 K CA 0.707 56.995 56.287 0.001 0.000 0.940 39 K CB -0.098 32.404 32.500 0.002 0.000 0.729 39 K HN 0.107 nan 8.250 nan 0.000 0.451 40 L N 0.823 122.037 121.223 -0.016 0.000 2.109 40 L HA -0.159 4.179 4.340 -0.004 0.000 0.207 40 L C 2.038 178.895 176.870 -0.022 0.000 1.086 40 L CA 1.208 56.027 54.840 -0.036 0.000 0.760 40 L CB -0.145 41.855 42.059 -0.099 0.000 0.910 40 L HN 0.099 nan 8.230 nan 0.000 0.437 41 K N -0.001 120.389 120.400 -0.017 0.000 2.281 41 K HA -0.187 4.130 4.320 -0.004 0.000 0.203 41 K C 1.641 178.251 176.600 0.017 0.000 1.046 41 K CA 1.079 57.364 56.287 -0.002 0.000 0.938 41 K CB -0.033 32.463 32.500 -0.006 0.000 0.737 41 K HN 0.394 nan 8.250 nan 0.000 0.458 42 E N 0.623 120.835 120.200 0.019 0.000 2.478 42 E HA -0.068 4.280 4.350 -0.004 0.000 0.198 42 E C 0.711 177.336 176.600 0.042 0.000 1.046 42 E CA 0.590 57.006 56.400 0.027 0.000 0.870 42 E CB 0.086 29.799 29.700 0.023 0.000 0.818 42 E HN 0.367 nan 8.360 nan 0.000 0.527 43 T N -1.349 113.243 114.554 0.062 0.000 2.862 43 T HA 0.070 4.418 4.350 -0.004 0.000 0.276 43 T C 1.045 175.813 174.700 0.113 0.000 0.974 43 T CA -0.740 61.425 62.100 0.108 0.000 0.966 43 T CB 1.309 70.289 68.868 0.187 0.000 1.072 43 T HN 0.110 nan 8.240 nan 0.000 0.538 44 E N -0.689 119.577 120.200 0.111 0.000 2.533 44 E HA -0.030 4.318 4.350 -0.004 0.000 0.201 44 E C -0.694 175.838 176.600 -0.112 0.000 1.097 44 E CA 0.152 56.541 56.400 -0.017 0.000 0.887 44 E CB -0.400 29.252 29.700 -0.080 0.000 0.855 44 E HN 0.666 nan 8.360 nan 0.000 0.540 45 Y N 0.826 121.123 120.300 -0.007 0.000 2.453 45 Y HA 0.299 4.846 4.550 -0.005 0.000 0.326 45 Y C 0.661 176.522 175.900 -0.065 0.000 1.186 45 Y CA -1.120 56.953 58.100 -0.045 0.000 1.200 45 Y CB 0.968 39.357 38.460 -0.118 0.000 1.247 45 Y HN -0.102 nan 8.280 nan 0.000 0.482 46 N N 0.783 119.546 118.700 0.106 0.000 2.426 46 N HA 0.408 5.146 4.740 -0.004 0.000 0.275 46 N C -1.625 173.889 175.510 0.006 0.000 1.019 46 N CA -0.134 52.937 53.050 0.035 0.000 0.941 46 N CB 1.624 40.123 38.487 0.020 0.000 1.123 46 N HN 0.259 nan 8.380 nan 0.000 0.486 47 V N 3.019 122.920 119.914 -0.022 0.000 2.495 47 V HA 0.488 4.605 4.120 -0.004 0.000 0.298 47 V C 0.221 176.293 176.094 -0.037 0.000 1.031 47 V CA -0.800 61.465 62.300 -0.057 0.000 0.871 47 V CB 1.980 33.755 31.823 -0.080 0.000 0.988 47 V HN 0.535 nan 8.190 nan 0.000 0.432 48 R N 2.389 122.868 120.500 -0.035 0.000 2.513 48 R HA 0.389 4.727 4.340 -0.004 0.000 0.301 48 R C -1.558 174.740 176.300 -0.005 0.000 0.968 48 R CA -0.583 55.508 56.100 -0.015 0.000 0.872 48 R CB 1.678 31.977 30.300 -0.002 0.000 1.177 48 R HN 0.802 nan 8.270 nan 0.000 0.444 49 D N 2.385 122.783 120.400 -0.003 0.000 2.380 49 D HA 0.025 4.663 4.640 -0.004 0.000 0.230 49 D C 0.595 176.917 176.300 0.037 0.000 1.154 49 D CA -0.041 53.968 54.000 0.014 0.000 0.859 49 D CB 0.746 41.545 40.800 -0.001 0.000 1.045 49 D HN 0.596 nan 8.370 nan 0.000 0.495 50 H N 3.824 122.877 119.070 -0.028 0.000 2.559 50 H HA 0.110 4.664 4.556 -0.004 0.000 0.273 50 H C 0.917 176.226 175.328 -0.032 0.000 1.000 50 H CA 1.252 57.283 56.048 -0.028 0.000 1.195 50 H CB 0.069 29.816 29.762 -0.025 0.000 1.368 50 H HN 0.692 nan 8.280 nan 0.000 0.592 51 G N 0.791 109.648 108.800 0.095 0.000 2.681 51 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.220 51 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.220 51 G C -1.220 173.731 174.900 0.085 0.000 1.353 51 G CA -0.102 45.030 45.100 0.054 0.000 0.872 51 G HN 0.408 nan 8.290 nan 0.000 0.557 52 D N 0.585 121.005 120.400 0.034 0.000 2.193 52 D HA 0.545 5.183 4.640 -0.004 0.000 0.244 52 D C 0.994 177.248 176.300 -0.077 0.000 1.064 52 D CA -0.316 53.686 54.000 0.004 0.000 0.845 52 D CB 1.281 42.084 40.800 0.005 0.000 1.148 52 D HN 0.540 nan 8.370 nan 0.000 0.464 53 L N 1.020 122.134 121.223 -0.181 0.000 2.461 53 L HA 0.349 4.687 4.340 -0.004 0.000 0.272 53 L C 0.722 177.206 176.870 -0.643 0.000 1.197 53 L CA -0.444 54.145 54.840 -0.418 0.000 0.836 53 L CB 0.368 42.059 42.059 -0.614 0.000 1.105 53 L HN 0.316 nan 8.230 nan 0.000 0.477 54 A N 3.185 125.690 122.820 -0.525 0.000 2.249 54 A HA 0.641 4.959 4.320 -0.004 0.000 0.314 54 A C -0.864 176.463 177.584 -0.429 0.000 1.290 54 A CA -0.414 51.402 52.037 -0.368 0.000 0.893 54 A CB 0.009 18.913 19.000 -0.161 0.000 1.165 54 A HN 0.436 nan 8.150 nan 0.000 0.530 55 F N 2.546 122.530 119.950 0.056 0.000 2.411 55 F HA 0.391 4.916 4.527 -0.004 0.000 0.350 55 F C 0.746 176.582 175.800 0.060 0.000 1.114 55 F CA -0.744 57.285 58.000 0.049 0.000 1.135 55 F CB 1.512 40.581 39.000 0.114 0.000 1.120 55 F HN 0.444 nan 8.300 nan 0.000 0.495 56 V N 0.412 120.438 119.914 0.187 0.000 2.470 56 V HA 0.226 4.343 4.120 -0.004 0.000 0.276 56 V C 0.075 176.254 176.094 0.141 0.000 1.040 56 V CA -0.696 61.674 62.300 0.117 0.000 1.008 56 V CB 0.735 32.593 31.823 0.059 0.000 0.990 56 V HN 0.607 nan 8.190 nan 0.000 0.477 57 D N 3.817 124.294 120.400 0.128 0.000 2.317 57 D HA 0.233 4.871 4.640 -0.004 0.000 0.252 57 D C -0.194 176.158 176.300 0.087 0.000 1.174 57 D CA -0.011 54.063 54.000 0.124 0.000 0.866 57 D CB 1.861 42.725 40.800 0.106 0.000 1.127 57 D HN 0.547 nan 8.370 nan 0.000 0.467 58 V N 7.408 127.374 119.914 0.086 0.000 2.397 58 V HA 0.113 4.231 4.120 -0.004 0.000 0.262 58 V C -1.544 174.587 176.094 0.062 0.000 1.047 58 V CA -1.107 61.232 62.300 0.065 0.000 1.003 58 V CB 0.503 32.363 31.823 0.061 0.000 1.037 58 V HN 0.453 nan 8.190 nan 0.000 0.480 59 P HA 0.081 nan 4.420 nan 0.000 0.269 59 P C 0.196 177.524 177.300 0.048 0.000 1.209 59 P CA -0.076 63.052 63.100 0.046 0.000 0.776 59 P CB 0.358 32.081 31.700 0.039 0.000 0.876 60 N N 0.325 119.053 118.700 0.047 0.000 2.738 60 N HA -0.179 4.558 4.740 -0.004 0.000 0.249 60 N C -0.582 174.964 175.510 0.060 0.000 1.047 60 N CA 0.669 53.748 53.050 0.049 0.000 0.707 60 N CB -1.728 36.785 38.487 0.044 0.000 0.937 60 N HN 0.445 nan 8.380 nan 0.000 0.545 61 D N 0.212 120.652 120.400 0.066 0.000 2.508 61 D HA 0.161 4.799 4.640 -0.004 0.000 0.224 61 D C -0.477 175.877 176.300 0.090 0.000 1.171 61 D CA 0.136 54.186 54.000 0.083 0.000 1.006 61 D CB -0.167 40.686 40.800 0.089 0.000 1.073 61 D HN 0.243 nan 8.370 nan 0.000 0.513 62 S N 3.122 118.878 115.700 0.094 0.000 2.572 62 S HA 0.234 4.702 4.470 -0.004 0.000 0.279 62 S C -2.227 172.450 174.600 0.129 0.000 1.341 62 S CA -0.971 57.287 58.200 0.096 0.000 1.043 62 S CB 0.899 64.153 63.200 0.089 0.000 0.887 62 S HN 0.374 nan 8.310 nan 0.000 0.516 63 P HA 0.140 nan 4.420 nan 0.000 0.276 63 P C -0.607 176.795 177.300 0.170 0.000 1.264 63 P CA -0.310 62.871 63.100 0.136 0.000 0.769 63 P CB -0.031 31.718 31.700 0.082 0.000 0.840 64 F N 5.382 125.383 119.950 0.084 0.000 2.552 64 F HA -0.009 4.515 4.527 -0.004 0.000 0.342 64 F C 1.352 177.191 175.800 0.064 0.000 1.257 64 F CA 0.820 58.870 58.000 0.085 0.000 1.058 64 F CB -0.783 38.288 39.000 0.118 0.000 1.288 64 F HN 0.532 nan 8.300 nan 0.000 0.627 65 Q N 2.207 121.828 119.800 -0.297 0.000 1.802 65 Q HA -0.377 3.961 4.340 -0.004 0.000 0.335 65 Q C 1.247 177.194 176.000 -0.087 0.000 0.998 65 Q CA 2.154 57.797 55.803 -0.267 0.000 0.959 65 Q CB -1.507 26.980 28.738 -0.417 0.000 2.323 65 Q HN 0.669 nan 8.270 nan 0.000 0.689 66 I N 0.583 121.126 120.570 -0.046 0.000 2.927 66 I HA 0.016 4.183 4.170 -0.004 0.000 0.268 66 I C 0.507 176.657 176.117 0.055 0.000 1.153 66 I CA 0.241 61.543 61.300 0.004 0.000 1.459 66 I CB 0.696 38.693 38.000 -0.004 0.000 1.149 66 I HN 0.127 nan 8.210 nan 0.000 0.443 67 V N 3.727 123.709 119.914 0.113 0.000 2.584 67 V HA -0.130 3.988 4.120 -0.004 0.000 0.303 67 V C 0.340 176.528 176.094 0.158 0.000 1.035 67 V CA 0.683 63.079 62.300 0.160 0.000 1.172 67 V CB -0.557 31.427 31.823 0.269 0.000 0.896 67 V HN 0.238 nan 8.190 nan 0.000 0.486 68 K N 3.934 124.407 120.400 0.120 0.000 2.095 68 K HA 0.346 4.664 4.320 -0.004 0.000 0.252 68 K C 0.629 177.312 176.600 0.138 0.000 0.977 68 K CA -0.828 55.524 56.287 0.110 0.000 0.900 68 K CB 0.412 32.953 32.500 0.069 0.000 1.060 68 K HN 0.671 nan 8.250 nan 0.000 0.449 69 N N 1.525 120.302 118.700 0.128 0.000 2.702 69 N HA -0.157 4.581 4.740 -0.004 0.000 0.261 69 N C -1.872 173.762 175.510 0.207 0.000 0.965 69 N CA 0.354 53.491 53.050 0.146 0.000 0.795 69 N CB -0.806 37.751 38.487 0.117 0.000 0.909 69 N HN 0.536 nan 8.380 nan 0.000 0.546 70 P HA -0.165 nan 4.420 nan 0.000 0.215 70 P C 1.288 178.738 177.300 0.249 0.000 1.157 70 P CA 1.257 64.568 63.100 0.351 0.000 0.863 70 P CB 0.179 32.078 31.700 0.332 0.000 0.787 71 R N -0.067 120.515 120.500 0.137 0.000 2.075 71 R HA -0.007 4.331 4.340 -0.004 0.000 0.232 71 R C 2.769 179.075 176.300 0.010 0.000 1.126 71 R CA 1.521 57.642 56.100 0.035 0.000 0.963 71 R CB -0.933 29.401 30.300 0.057 0.000 0.858 71 R HN 0.167 nan 8.270 nan 0.000 0.435 72 S N 0.471 116.227 115.700 0.093 0.000 2.359 72 S HA -0.126 4.342 4.470 -0.004 0.000 0.224 72 S C 2.130 176.795 174.600 0.109 0.000 1.035 72 S CA 1.404 59.688 58.200 0.140 0.000 1.018 72 S CB -0.199 63.138 63.200 0.229 0.000 0.876 72 S HN 0.072 nan 8.310 nan 0.000 0.448 73 V N 1.508 121.531 119.914 0.182 0.000 2.261 73 V HA -0.134 3.984 4.120 -0.004 0.000 0.246 73 V C 2.654 178.611 176.094 -0.228 0.000 1.047 73 V CA 1.978 64.336 62.300 0.098 0.000 1.015 73 V CB -1.503 30.538 31.823 0.363 0.000 0.642 73 V HN 0.590 nan 8.190 nan 0.000 0.446 74 G N -0.287 108.182 108.800 -0.552 0.000 2.432 74 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.219 74 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.219 74 G C 1.609 176.335 174.900 -0.289 0.000 1.135 74 G CA 1.188 45.685 45.100 -1.004 0.000 0.767 74 G HN 0.444 nan 8.290 nan 0.000 0.550 75 K N 1.276 121.526 120.400 -0.251 0.000 2.062 75 K HA 0.241 4.559 4.320 -0.004 0.000 0.205 75 K C 2.655 179.110 176.600 -0.241 0.000 1.051 75 K CA 1.387 57.549 56.287 -0.208 0.000 0.941 75 K CB -0.790 31.645 32.500 -0.108 0.000 0.719 75 K HN 0.133 nan 8.250 nan 0.000 0.440 76 A N 1.001 123.615 122.820 -0.343 0.000 1.972 76 A HA -0.129 4.189 4.320 -0.004 0.000 0.219 76 A C 1.947 179.285 177.584 -0.409 0.000 1.169 76 A CA 1.659 53.395 52.037 -0.502 0.000 0.635 76 A CB -0.561 17.487 19.000 -1.586 0.000 0.810 76 A HN 0.386 nan 8.150 nan 0.000 0.446 77 N N -0.535 117.961 118.700 -0.340 0.000 2.216 77 N HA -0.127 4.611 4.740 -0.004 0.000 0.183 77 N C 1.770 177.139 175.510 -0.235 0.000 1.017 77 N CA 1.349 54.346 53.050 -0.087 0.000 0.861 77 N CB -0.209 38.410 38.487 0.221 0.000 0.986 77 N HN 0.768 nan 8.380 nan 0.000 0.428 78 E N 1.135 120.944 120.200 -0.653 0.000 2.077 78 E HA -0.216 4.132 4.350 -0.004 0.000 0.193 78 E C 1.922 178.096 176.600 -0.711 0.000 0.989 78 E CA 1.024 56.522 56.400 -1.504 0.000 0.800 78 E CB 0.034 28.824 29.700 -1.516 0.000 0.746 78 E HN 0.329 nan 8.360 nan 0.000 0.452 79 Q N 0.105 119.677 119.800 -0.380 0.000 2.119 79 Q HA -0.184 4.154 4.340 -0.004 0.000 0.201 79 Q C 2.295 178.229 176.000 -0.110 0.000 0.972 79 Q CA 1.256 56.948 55.803 -0.185 0.000 0.847 79 Q CB -0.066 28.643 28.738 -0.048 0.000 0.903 79 Q HN 0.347 nan 8.270 nan 0.000 0.433 80 L N 0.600 121.792 121.223 -0.053 0.000 2.027 80 L HA -0.016 4.322 4.340 -0.004 0.000 0.206 80 L C 2.256 179.107 176.870 -0.030 0.000 1.074 80 L CA 2.198 57.043 54.840 0.008 0.000 0.745 80 L CB -0.963 41.136 42.059 0.067 0.000 0.898 80 L HN 0.225 nan 8.230 nan 0.000 0.433 81 A N -0.322 122.462 122.820 -0.060 0.000 1.948 81 A HA -0.166 4.152 4.320 -0.004 0.000 0.220 81 A C 2.434 179.994 177.584 -0.039 0.000 1.177 81 A CA 2.019 54.055 52.037 -0.002 0.000 0.636 81 A CB -1.194 17.821 19.000 0.025 0.000 0.815 81 A HN 0.628 nan 8.150 nan 0.000 0.449 82 A N -0.437 122.314 122.820 -0.115 0.000 1.835 82 A HA -0.031 4.287 4.320 -0.004 0.000 0.215 82 A C 2.209 179.760 177.584 -0.055 0.000 1.199 82 A CA 1.915 53.899 52.037 -0.089 0.000 0.615 82 A CB -1.213 17.713 19.000 -0.122 0.000 0.838 82 A HN 0.505 nan 8.150 nan 0.000 0.444 83 V N -0.141 119.728 119.914 -0.075 0.000 2.324 83 V HA -0.281 3.837 4.120 -0.004 0.000 0.250 83 V C 2.557 178.600 176.094 -0.085 0.000 1.060 83 V CA 2.175 64.412 62.300 -0.105 0.000 1.042 83 V CB -1.029 30.671 31.823 -0.204 0.000 0.650 83 V HN 0.370 nan 8.190 nan 0.000 0.450 84 V N 0.176 120.064 119.914 -0.045 0.000 2.307 84 V HA -0.225 3.893 4.120 -0.004 0.000 0.245 84 V C 2.732 178.845 176.094 0.032 0.000 1.045 84 V CA 1.916 64.214 62.300 -0.002 0.000 1.024 84 V CB -1.181 30.672 31.823 0.050 0.000 0.651 84 V HN 0.561 nan 8.190 nan 0.000 0.449 85 A N -0.150 122.696 122.820 0.043 0.000 1.908 85 A HA -0.290 4.028 4.320 -0.004 0.000 0.218 85 A C 2.168 179.774 177.584 0.037 0.000 1.181 85 A CA 2.243 54.314 52.037 0.057 0.000 0.627 85 A CB -0.523 18.504 19.000 0.045 0.000 0.818 85 A HN 0.561 nan 8.150 nan 0.000 0.445 86 E N -0.136 120.075 120.200 0.017 0.000 2.023 86 E HA -0.170 4.178 4.350 -0.004 0.000 0.196 86 E C 2.297 178.914 176.600 0.028 0.000 1.003 86 E CA 2.500 58.911 56.400 0.018 0.000 0.809 86 E CB -0.557 29.152 29.700 0.014 0.000 0.755 86 E HN 0.694 nan 8.360 nan 0.000 0.449 87 T N -1.449 113.118 114.554 0.022 0.000 2.867 87 T HA -0.138 4.209 4.350 -0.004 0.000 0.268 87 T C 1.801 176.530 174.700 0.047 0.000 1.057 87 T CA 1.017 63.136 62.100 0.032 0.000 1.136 87 T CB -0.219 68.657 68.868 0.014 0.000 0.874 87 T HN 0.025 nan 8.240 nan 0.000 0.466 88 Q N 1.126 120.961 119.800 0.059 0.000 2.124 88 Q HA -0.031 4.307 4.340 -0.004 0.000 0.202 88 Q C 2.297 178.359 176.000 0.104 0.000 0.977 88 Q CA 1.522 57.395 55.803 0.117 0.000 0.850 88 Q CB -0.356 28.487 28.738 0.175 0.000 0.901 88 Q HN 0.670 nan 8.270 nan 0.000 0.429 89 K N 0.683 121.115 120.400 0.053 0.000 2.063 89 K HA -0.105 4.213 4.320 -0.004 0.000 0.208 89 K C 1.295 177.917 176.600 0.036 0.000 1.048 89 K CA 1.171 57.472 56.287 0.024 0.000 0.928 89 K CB 0.098 32.607 32.500 0.015 0.000 0.713 89 K HN 0.109 nan 8.250 nan 0.000 0.442 90 N N 0.140 118.866 118.700 0.044 0.000 2.575 90 N HA -0.021 4.717 4.740 -0.004 0.000 0.192 90 N C 0.472 176.017 175.510 0.058 0.000 1.200 90 N CA 1.160 54.236 53.050 0.043 0.000 0.897 90 N CB 0.466 38.976 38.487 0.039 0.000 0.990 90 N HN 0.476 nan 8.380 nan 0.000 0.449 91 G N 0.992 109.842 108.800 0.084 0.000 2.176 91 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.252 91 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.252 91 G C 0.300 175.258 174.900 0.097 0.000 1.024 91 G CA 0.904 46.069 45.100 0.109 0.000 0.755 91 G HN 0.539 nan 8.290 nan 0.000 0.507 92 T N -1.948 112.657 114.554 0.084 0.000 2.952 92 T HA 0.758 5.106 4.350 -0.004 0.000 0.286 92 T C 0.383 175.118 174.700 0.057 0.000 1.024 92 T CA -1.070 61.069 62.100 0.065 0.000 1.029 92 T CB 2.090 70.983 68.868 0.042 0.000 1.094 92 T HN 0.478 nan 8.240 nan 0.000 0.515 93 I N 2.961 123.557 120.570 0.043 0.000 2.342 93 I HA 0.270 4.438 4.170 -0.004 0.000 0.291 93 I C 0.622 176.732 176.117 -0.011 0.000 1.010 93 I CA -0.691 60.627 61.300 0.030 0.000 1.308 93 I CB 1.476 39.535 38.000 0.098 0.000 1.400 93 I HN 0.824 nan 8.210 nan 0.000 0.488 94 S N 6.008 121.682 115.700 -0.043 0.000 2.499 94 S HA 0.614 5.082 4.470 -0.004 0.000 0.279 94 S C -0.453 174.140 174.600 -0.012 0.000 1.219 94 S CA -0.749 57.427 58.200 -0.040 0.000 1.062 94 S CB 1.722 64.887 63.200 -0.058 0.000 0.978 94 S HN 0.329 nan 8.310 nan 0.000 0.489 95 V N 3.627 123.543 119.914 0.002 0.000 2.409 95 V HA 0.346 4.464 4.120 -0.004 0.000 0.290 95 V C -0.482 175.623 176.094 0.018 0.000 1.017 95 V CA -0.721 61.596 62.300 0.027 0.000 0.841 95 V CB 1.526 33.381 31.823 0.054 0.000 1.003 95 V HN 0.847 nan 8.190 nan 0.000 0.426 96 V N 6.504 126.435 119.914 0.028 0.000 2.407 96 V HA 0.439 4.557 4.120 -0.004 0.000 0.278 96 V C -0.011 176.110 176.094 0.044 0.000 1.037 96 V CA -0.461 61.867 62.300 0.047 0.000 0.900 96 V CB 1.674 33.546 31.823 0.083 0.000 0.983 96 V HN 0.628 nan 8.190 nan 0.000 0.459 97 L N 5.223 126.476 121.223 0.051 0.000 2.262 97 L HA 0.591 4.929 4.340 -0.004 0.000 0.288 97 L C 0.897 177.812 176.870 0.075 0.000 1.035 97 L CA -0.177 54.690 54.840 0.045 0.000 0.820 97 L CB 1.030 43.112 42.059 0.038 0.000 1.204 97 L HN 0.753 nan 8.230 nan 0.000 0.424 98 G N 1.750 110.591 108.800 0.069 0.000 2.504 98 G HA2 0.471 4.429 3.960 -0.004 0.000 0.288 98 G HA3 0.471 4.429 3.960 -0.004 0.000 0.288 98 G C 0.642 175.599 174.900 0.095 0.000 1.182 98 G CA 0.048 45.208 45.100 0.101 0.000 0.894 98 G HN 0.714 nan 8.290 nan 0.000 0.521 99 G N 0.256 109.130 108.800 0.124 0.000 1.994 99 G HA2 0.049 4.007 3.960 -0.004 0.000 0.975 99 G HA3 0.049 4.007 3.960 -0.004 0.000 0.975 99 G C 0.439 175.404 174.900 0.107 0.000 1.199 99 G CA 0.786 45.954 45.100 0.113 0.000 1.368 99 G HN 1.052 nan 8.290 nan 0.000 0.737 100 D N -3.240 117.234 120.400 0.123 0.000 2.361 100 D HA 0.048 4.686 4.640 -0.004 0.000 0.239 100 D C 1.010 177.443 176.300 0.221 0.000 1.200 100 D CA -0.029 54.056 54.000 0.142 0.000 0.915 100 D CB 0.260 41.132 40.800 0.119 0.000 1.170 100 D HN 0.513 nan 8.370 nan 0.000 0.444 101 H N -1.051 118.099 119.070 0.134 0.000 2.563 101 H HA -0.055 4.499 4.556 -0.003 0.000 0.272 101 H C 1.455 176.907 175.328 0.207 0.000 1.005 101 H CA 0.355 56.503 56.048 0.166 0.000 1.171 101 H CB 0.365 30.256 29.762 0.216 0.000 1.351 101 H HN 0.511 nan 8.280 nan 0.000 0.602 102 S N -0.261 115.609 115.700 0.282 0.000 2.428 102 S HA -0.106 4.362 4.470 -0.004 0.000 0.230 102 S C 1.851 176.554 174.600 0.171 0.000 1.014 102 S CA 0.337 58.651 58.200 0.190 0.000 0.957 102 S CB -0.020 63.288 63.200 0.180 0.000 0.784 102 S HN 0.289 nan 8.310 nan 0.000 0.499 103 M N 1.701 121.414 119.600 0.187 0.000 2.700 103 M HA 0.233 4.711 4.480 -0.004 0.000 0.249 103 M C 2.101 178.512 176.300 0.184 0.000 1.082 103 M CA 0.552 55.926 55.300 0.124 0.000 1.077 103 M CB -1.796 30.869 32.600 0.108 0.000 1.477 103 M HN 0.592 nan 8.290 nan 0.000 0.529 104 A N 0.230 123.197 122.820 0.245 0.000 2.016 104 A HA -0.014 4.304 4.320 -0.004 0.000 0.217 104 A C 2.210 179.931 177.584 0.228 0.000 1.162 104 A CA 0.609 52.809 52.037 0.272 0.000 0.662 104 A CB -0.434 18.754 19.000 0.314 0.000 0.812 104 A HN 0.431 nan 8.150 nan 0.000 0.450 105 I N -0.207 120.478 120.570 0.193 0.000 2.099 105 I HA -0.239 3.929 4.170 -0.004 0.000 0.239 105 I C 2.751 179.010 176.117 0.237 0.000 1.066 105 I CA 1.437 62.838 61.300 0.169 0.000 1.324 105 I CB -0.759 37.312 38.000 0.118 0.000 1.037 105 I HN 0.387 nan 8.210 nan 0.000 0.401 106 G N -0.481 108.480 108.800 0.268 0.000 2.404 106 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.215 106 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.215 106 G C 1.771 176.798 174.900 0.212 0.000 1.174 106 G CA 1.004 46.284 45.100 0.300 0.000 0.780 106 G HN 0.378 nan 8.290 nan 0.000 0.537 107 S N 0.316 116.127 115.700 0.184 0.000 2.359 107 S HA -0.121 4.347 4.470 -0.004 0.000 0.223 107 S C 2.414 177.118 174.600 0.174 0.000 1.039 107 S CA 1.455 59.773 58.200 0.197 0.000 1.042 107 S CB -0.315 63.038 63.200 0.254 0.000 0.915 107 S HN 0.360 nan 8.310 nan 0.000 0.439 108 I N 0.689 121.302 120.570 0.071 0.000 2.353 108 I HA -0.101 4.067 4.170 -0.004 0.000 0.248 108 I C 2.616 178.772 176.117 0.066 0.000 1.119 108 I CA 0.828 62.071 61.300 -0.094 0.000 1.417 108 I CB -0.605 37.307 38.000 -0.147 0.000 1.078 108 I HN 0.283 nan 8.210 nan 0.000 0.421 109 S N 1.146 116.933 115.700 0.144 0.000 2.354 109 S HA -0.170 4.298 4.470 -0.004 0.000 0.219 109 S C 2.193 176.909 174.600 0.193 0.000 1.035 109 S CA 1.708 60.023 58.200 0.191 0.000 1.037 109 S CB -0.947 62.456 63.200 0.337 0.000 0.956 109 S HN 0.621 nan 8.310 nan 0.000 0.428 110 G N 0.530 109.451 108.800 0.202 0.000 2.513 110 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.219 110 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.219 110 G C 1.175 176.200 174.900 0.207 0.000 1.160 110 G CA 1.471 46.670 45.100 0.165 0.000 0.767 110 G HN 0.701 nan 8.290 nan 0.000 0.571 111 H N 0.626 119.763 119.070 0.112 0.000 2.319 111 H HA -0.017 4.536 4.556 -0.004 0.000 0.299 111 H C 2.857 178.270 175.328 0.142 0.000 1.092 111 H CA 0.993 57.131 56.048 0.150 0.000 1.302 111 H CB 0.039 29.904 29.762 0.172 0.000 1.373 111 H HN 0.361 nan 8.280 nan 0.000 0.497 112 A N 1.087 123.985 122.820 0.130 0.000 1.972 112 A HA -0.184 4.134 4.320 -0.004 0.000 0.219 112 A C 2.394 180.015 177.584 0.061 0.000 1.169 112 A CA 1.347 53.406 52.037 0.037 0.000 0.635 112 A CB -0.483 18.530 19.000 0.022 0.000 0.810 112 A HN 0.455 nan 8.150 nan 0.000 0.446 113 R N -0.846 119.707 120.500 0.089 0.000 2.103 113 R HA -0.124 4.214 4.340 -0.004 0.000 0.242 113 R C 1.906 178.218 176.300 0.020 0.000 1.142 113 R CA 1.765 57.902 56.100 0.061 0.000 0.960 113 R CB -0.416 29.928 30.300 0.074 0.000 0.858 113 R HN 0.424 nan 8.270 nan 0.000 0.439 114 V N -0.951 118.975 119.914 0.020 0.000 2.725 114 V HA -0.088 4.030 4.120 -0.004 0.000 0.247 114 V C 0.114 176.007 176.094 -0.334 0.000 1.058 114 V CA 1.197 63.416 62.300 -0.135 0.000 1.080 114 V CB -0.276 31.471 31.823 -0.127 0.000 0.713 114 V HN 0.322 nan 8.190 nan 0.000 0.465 115 H N 0.317 119.424 119.070 0.062 0.000 2.423 115 H HA 0.248 4.802 4.556 -0.003 0.000 0.237 115 H C -1.771 173.527 175.328 -0.050 0.000 1.391 115 H CA -1.495 54.556 56.048 0.006 0.000 1.453 115 H CB 0.981 30.743 29.762 0.000 0.000 1.484 115 H HN 0.115 nan 8.280 nan 0.000 0.505 116 P HA -0.199 nan 4.420 nan 0.000 0.220 116 P C 0.516 177.825 177.300 0.015 0.000 1.144 116 P CA 1.259 64.372 63.100 0.020 0.000 0.800 116 P CB 0.483 32.192 31.700 0.014 0.000 0.772 117 D N -0.346 120.073 120.400 0.032 0.000 2.325 117 D HA 0.040 4.677 4.640 -0.004 0.000 0.225 117 D C 0.933 177.235 176.300 0.003 0.000 1.096 117 D CA -0.343 53.668 54.000 0.018 0.000 0.844 117 D CB -0.852 39.964 40.800 0.027 0.000 0.925 117 D HN 0.137 nan 8.370 nan 0.000 0.513 118 L N 0.712 121.920 121.223 -0.025 0.000 2.473 118 L HA 0.319 4.657 4.340 -0.004 0.000 0.268 118 L C 0.235 177.099 176.870 -0.010 0.000 1.215 118 L CA -1.664 53.142 54.840 -0.057 0.000 0.823 118 L CB 0.005 41.936 42.059 -0.214 0.000 1.099 118 L HN 0.185 nan 8.230 nan 0.000 0.483 119 C N 0.244 119.564 119.300 0.034 0.000 2.529 119 C HA 0.936 5.394 4.460 -0.004 0.000 0.329 119 C C 0.013 175.083 174.990 0.133 0.000 1.194 119 C CA -0.971 58.094 59.018 0.078 0.000 1.779 119 C CB 0.912 28.711 27.740 0.099 0.000 2.322 119 C HN 0.773 nan 8.230 nan 0.000 0.500 120 V N 2.680 122.683 119.914 0.147 0.000 2.448 120 V HA 0.455 4.572 4.120 -0.004 0.000 0.295 120 V C -0.153 176.060 176.094 0.199 0.000 1.025 120 V CA -0.303 62.126 62.300 0.216 0.000 0.859 120 V CB 1.472 33.431 31.823 0.227 0.000 0.988 120 V HN 0.827 nan 8.190 nan 0.000 0.431 121 I N 4.471 125.168 120.570 0.211 0.000 2.328 121 I HA 0.270 4.438 4.170 -0.004 0.000 0.287 121 I C -0.622 175.604 176.117 0.182 0.000 1.012 121 I CA -0.193 61.204 61.300 0.161 0.000 1.195 121 I CB 0.972 39.043 38.000 0.118 0.000 1.350 121 I HN 0.643 nan 8.210 nan 0.000 0.464 122 W N 8.171 129.449 121.300 -0.037 0.000 2.283 122 W HA 0.435 5.094 4.660 -0.003 0.000 0.317 122 W C -1.309 175.221 176.519 0.017 0.000 1.042 122 W CA -0.492 56.849 57.345 -0.006 0.000 1.348 122 W CB 1.516 30.880 29.460 -0.160 0.000 1.216 122 W HN 0.106 nan 8.180 nan 0.000 0.404 123 V N 7.019 126.835 119.914 -0.164 0.000 2.348 123 V HA 0.277 4.395 4.120 -0.004 0.000 0.270 123 V C -0.057 175.865 176.094 -0.286 0.000 1.037 123 V CA 0.074 62.162 62.300 -0.353 0.000 0.872 123 V CB 1.011 32.195 31.823 -1.065 0.000 1.002 123 V HN 0.452 nan 8.190 nan 0.000 0.464 124 D N 3.117 123.531 120.400 0.024 0.000 2.671 124 D HA 0.542 5.180 4.640 -0.004 0.000 0.273 124 D C 0.291 176.638 176.300 0.078 0.000 1.264 124 D CA 0.026 54.110 54.000 0.141 0.000 0.788 124 D CB 2.556 43.669 40.800 0.521 0.000 1.324 124 D HN 0.370 nan 8.370 nan 0.000 0.424 125 A N 0.411 123.196 122.820 -0.057 0.000 2.220 125 A HA 0.206 4.524 4.320 -0.004 0.000 0.211 125 A C 0.105 177.459 177.584 -0.383 0.000 1.176 125 A CA 0.710 52.590 52.037 -0.262 0.000 0.834 125 A CB -0.231 18.527 19.000 -0.404 0.000 0.868 125 A HN 0.502 nan 8.150 nan 0.000 0.488 126 H N -1.854 117.297 119.070 0.136 0.000 2.621 126 H HA 0.412 4.965 4.556 -0.004 0.000 0.360 126 H C 1.229 176.598 175.328 0.068 0.000 1.163 126 H CA 0.096 56.194 56.048 0.084 0.000 1.194 126 H CB 1.373 31.209 29.762 0.124 0.000 1.649 126 H HN 0.119 nan 8.280 nan 0.000 0.532 127 T N -2.232 112.293 114.554 -0.047 0.000 3.043 127 T HA -0.061 4.287 4.350 -0.004 0.000 0.263 127 T C 0.239 174.857 174.700 -0.137 0.000 1.094 127 T CA 0.469 62.325 62.100 -0.407 0.000 1.127 127 T CB -0.143 68.358 68.868 -0.611 0.000 0.905 127 T HN 0.703 nan 8.240 nan 0.000 0.490 128 D N 0.232 120.638 120.400 0.010 0.000 2.751 128 D HA -0.145 4.493 4.640 -0.004 0.000 0.233 128 D C 0.129 176.357 176.300 -0.121 0.000 1.149 128 D CA 0.368 54.370 54.000 0.004 0.000 0.682 128 D CB -1.550 39.332 40.800 0.137 0.000 1.068 128 D HN 0.546 nan 8.370 nan 0.000 0.429 129 I N -0.556 119.939 120.570 -0.125 0.000 3.936 129 I HA 0.001 4.169 4.170 -0.004 0.000 0.330 129 I C 0.274 176.315 176.117 -0.128 0.000 1.509 129 I CA -0.276 60.943 61.300 -0.135 0.000 1.126 129 I CB 0.147 38.074 38.000 -0.122 0.000 1.115 129 I HN -0.126 nan 8.210 nan 0.000 0.424 130 N N 2.207 120.842 118.700 -0.109 0.000 2.454 130 N HA 0.051 4.789 4.740 -0.004 0.000 0.254 130 N C 0.204 175.590 175.510 -0.206 0.000 1.228 130 N CA 0.484 53.464 53.050 -0.117 0.000 0.900 130 N CB 0.978 39.417 38.487 -0.080 0.000 1.089 130 N HN 0.252 nan 8.380 nan 0.000 0.449 131 T N -0.995 113.405 114.554 -0.256 0.000 2.927 131 T HA 0.359 4.707 4.350 -0.004 0.000 0.281 131 T C -1.893 172.592 174.700 -0.359 0.000 0.998 131 T CA -1.808 59.988 62.100 -0.506 0.000 1.019 131 T CB 1.749 70.360 68.868 -0.429 0.000 1.061 131 T HN 0.131 nan 8.240 nan 0.000 0.518 132 P HA 0.051 nan 4.420 nan 0.000 0.223 132 P C 1.084 178.365 177.300 -0.031 0.000 1.144 132 P CA 0.804 63.829 63.100 -0.126 0.000 0.783 132 P CB -0.048 31.652 31.700 0.000 0.000 0.771 133 L N -2.085 119.109 121.223 -0.049 0.000 2.513 133 L HA 0.061 4.399 4.340 -0.004 0.000 0.222 133 L C 1.959 178.808 176.870 -0.035 0.000 1.096 133 L CA 1.368 56.200 54.840 -0.013 0.000 0.857 133 L CB -0.764 41.309 42.059 0.022 0.000 1.026 133 L HN 0.092 nan 8.230 nan 0.000 0.469 134 T N -4.813 109.706 114.554 -0.059 0.000 3.022 134 T HA 0.042 4.390 4.350 -0.004 0.000 0.250 134 T C 0.943 175.615 174.700 -0.047 0.000 1.060 134 T CA -0.026 62.044 62.100 -0.051 0.000 1.013 134 T CB -0.450 68.389 68.868 -0.050 0.000 0.982 134 T HN 0.171 nan 8.240 nan 0.000 0.508 135 T N 1.438 115.962 114.554 -0.050 0.000 2.940 135 T HA 0.276 4.624 4.350 -0.004 0.000 0.309 135 T C 1.033 175.717 174.700 -0.026 0.000 1.056 135 T CA -0.376 61.702 62.100 -0.037 0.000 1.137 135 T CB 1.220 70.070 68.868 -0.029 0.000 0.976 135 T HN 0.095 nan 8.240 nan 0.000 0.547 136 S N 1.342 117.028 115.700 -0.023 0.000 2.478 136 S HA 0.122 4.589 4.470 -0.004 0.000 0.222 136 S C 1.150 175.742 174.600 -0.014 0.000 1.008 136 S CA 0.076 58.264 58.200 -0.019 0.000 0.928 136 S CB -0.015 63.174 63.200 -0.018 0.000 0.781 136 S HN 0.969 nan 8.310 nan 0.000 0.518 137 S N -0.316 115.377 115.700 -0.012 0.000 2.600 137 S HA 0.670 5.138 4.470 -0.004 0.000 0.300 137 S C 0.803 175.405 174.600 0.003 0.000 1.087 137 S CA -0.445 57.752 58.200 -0.005 0.000 0.965 137 S CB 1.597 64.793 63.200 -0.007 0.000 1.089 137 S HN 0.125 nan 8.310 nan 0.000 0.496 138 G N 0.859 109.668 108.800 0.016 0.000 2.848 138 G HA2 0.040 3.997 3.960 -0.004 0.000 0.208 138 G HA3 0.040 3.997 3.960 -0.004 0.000 0.208 138 G C 0.143 175.068 174.900 0.041 0.000 1.152 138 G CA -0.448 44.673 45.100 0.035 0.000 0.789 138 G HN 0.714 nan 8.290 nan 0.000 0.531 139 N N 0.913 119.628 118.700 0.025 0.000 2.374 139 N HA -0.004 4.734 4.740 -0.004 0.000 0.269 139 N C 1.106 176.634 175.510 0.030 0.000 1.310 139 N CA 0.140 53.206 53.050 0.027 0.000 0.877 139 N CB 1.382 39.875 38.487 0.010 0.000 1.096 139 N HN 0.094 nan 8.380 nan 0.000 0.484 140 L N 1.088 122.338 121.223 0.045 0.000 2.552 140 L HA -0.003 4.335 4.340 -0.004 0.000 0.227 140 L C 1.611 178.501 176.870 0.034 0.000 1.146 140 L CA 0.382 55.235 54.840 0.022 0.000 0.858 140 L CB -0.012 42.058 42.059 0.018 0.000 0.969 140 L HN 0.552 nan 8.230 nan 0.000 0.451 141 A N -0.568 122.294 122.820 0.070 0.000 2.411 141 A HA 0.363 4.681 4.320 -0.004 0.000 0.251 141 A C 1.538 179.185 177.584 0.106 0.000 1.317 141 A CA 0.570 52.678 52.037 0.119 0.000 0.904 141 A CB -0.417 18.670 19.000 0.146 0.000 0.993 141 A HN 0.336 nan 8.150 nan 0.000 0.504 142 G N -1.560 107.269 108.800 0.049 0.000 3.274 142 G HA2 0.265 4.223 3.960 -0.004 0.000 0.250 142 G HA3 0.265 4.223 3.960 -0.004 0.000 0.250 142 G C 0.725 175.626 174.900 0.002 0.000 1.024 142 G CA 0.076 45.187 45.100 0.018 0.000 0.840 142 G HN 0.493 nan 8.290 nan 0.000 0.522 143 Q N -0.384 119.426 119.800 0.017 0.000 2.140 143 Q HA 0.106 4.444 4.340 -0.004 0.000 0.227 143 Q C -1.406 174.641 176.000 0.077 0.000 0.798 143 Q CA -0.883 54.934 55.803 0.024 0.000 0.987 143 Q CB 1.006 29.798 28.738 0.090 0.000 1.161 143 Q HN 0.180 nan 8.270 nan 0.000 0.480 144 P HA -0.247 nan 4.420 nan 0.000 0.217 144 P C 1.369 178.677 177.300 0.014 0.000 1.158 144 P CA 1.491 64.610 63.100 0.031 0.000 0.887 144 P CB 0.098 31.860 31.700 0.103 0.000 0.792 145 V N -0.718 119.090 119.914 -0.176 0.000 2.626 145 V HA -0.202 3.915 4.120 -0.004 0.000 0.252 145 V C 2.379 178.420 176.094 -0.088 0.000 1.067 145 V CA 1.881 64.046 62.300 -0.226 0.000 1.081 145 V CB -1.786 29.790 31.823 -0.411 0.000 0.686 145 V HN 0.123 nan 8.190 nan 0.000 0.468 146 A N -0.066 122.710 122.820 -0.074 0.000 1.930 146 A HA -0.129 4.189 4.320 -0.004 0.000 0.217 146 A C 1.919 179.434 177.584 -0.116 0.000 1.175 146 A CA 1.564 53.492 52.037 -0.183 0.000 0.627 146 A CB -0.641 18.071 19.000 -0.480 0.000 0.815 146 A HN 0.487 nan 8.150 nan 0.000 0.443 147 F N -0.350 119.535 119.950 -0.108 0.000 2.502 147 F HA 0.095 4.620 4.527 -0.004 0.000 0.298 147 F C 1.728 177.519 175.800 -0.016 0.000 1.111 147 F CA 0.704 58.700 58.000 -0.007 0.000 1.445 147 F CB -0.164 38.759 39.000 -0.128 0.000 1.081 147 F HN 0.090 nan 8.300 nan 0.000 0.558 148 L N -1.024 120.275 121.223 0.127 0.000 2.513 148 L HA 0.146 4.484 4.340 -0.004 0.000 0.222 148 L C 0.560 177.442 176.870 0.019 0.000 1.096 148 L CA 0.040 54.915 54.840 0.058 0.000 0.857 148 L CB 0.032 42.115 42.059 0.041 0.000 1.026 148 L HN -0.070 nan 8.230 nan 0.000 0.469 149 L N 0.807 122.036 121.223 0.009 0.000 2.367 149 L HA 0.082 4.420 4.340 -0.004 0.000 0.275 149 L C 1.245 178.113 176.870 -0.003 0.000 1.129 149 L CA 0.061 54.899 54.840 -0.004 0.000 0.839 149 L CB 1.352 43.404 42.059 -0.013 0.000 1.133 149 L HN 0.104 nan 8.230 nan 0.000 0.453 150 K N 1.863 122.256 120.400 -0.011 0.000 2.026 150 K HA -0.174 4.143 4.320 -0.004 0.000 0.208 150 K C 1.397 177.981 176.600 -0.026 0.000 1.048 150 K CA 1.430 57.705 56.287 -0.021 0.000 0.929 150 K CB 0.122 32.611 32.500 -0.018 0.000 0.713 150 K HN 0.525 nan 8.250 nan 0.000 0.439 151 E N 0.505 120.694 120.200 -0.019 0.000 2.396 151 E HA -0.142 4.206 4.350 -0.004 0.000 0.200 151 E C 0.870 177.461 176.600 -0.015 0.000 1.023 151 E CA 0.670 57.058 56.400 -0.020 0.000 0.857 151 E CB 0.060 29.749 29.700 -0.019 0.000 0.775 151 E HN 0.068 nan 8.360 nan 0.000 0.525 152 L N -0.118 121.104 121.223 -0.002 0.000 2.728 152 L HA 0.169 4.506 4.340 -0.004 0.000 0.238 152 L C 0.304 177.162 176.870 -0.019 0.000 1.143 152 L CA 0.036 54.900 54.840 0.039 0.000 0.937 152 L CB 0.071 42.190 42.059 0.101 0.000 1.225 152 L HN -0.183 nan 8.230 nan 0.000 0.507 153 K N 0.004 120.350 120.400 -0.091 0.000 2.447 153 K HA 0.354 4.671 4.320 -0.004 0.000 0.281 153 K C 1.314 177.770 176.600 -0.241 0.000 1.031 153 K CA 1.011 57.176 56.287 -0.203 0.000 1.019 153 K CB 0.120 32.538 32.500 -0.137 0.000 0.918 153 K HN 0.234 nan 8.250 nan 0.000 0.476 154 G N 3.621 112.179 108.800 -0.404 0.000 2.162 154 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.260 154 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.260 154 G C 0.589 175.349 174.900 -0.232 0.000 0.976 154 G CA 0.399 45.311 45.100 -0.313 0.000 0.655 154 G HN 0.627 nan 8.290 nan 0.000 0.533 155 K N -0.575 119.698 120.400 -0.211 0.000 2.444 155 K HA 0.315 4.633 4.320 -0.004 0.000 0.193 155 K C 0.514 177.168 176.600 0.089 0.000 1.024 155 K CA 0.728 57.005 56.287 -0.018 0.000 1.077 155 K CB 0.014 32.557 32.500 0.072 0.000 0.833 155 K HN 0.826 nan 8.250 nan 0.000 0.517 156 F N -0.134 119.760 119.950 -0.094 0.000 2.619 156 F HA 0.508 5.033 4.527 -0.004 0.000 0.308 156 F C -2.895 172.871 175.800 -0.058 0.000 1.097 156 F CA -3.037 54.913 58.000 -0.083 0.000 0.953 156 F CB 0.359 39.273 39.000 -0.144 0.000 1.287 156 F HN -0.252 nan 8.300 nan 0.000 0.446 157 P HA 0.015 nan 4.420 nan 0.000 0.266 157 P C -0.568 176.763 177.300 0.053 0.000 1.193 157 P CA 0.109 63.298 63.100 0.148 0.000 0.770 157 P CB 0.726 32.664 31.700 0.396 0.000 0.836 158 D N 0.385 120.749 120.400 -0.059 0.000 2.400 158 D HA 0.133 4.771 4.640 -0.004 0.000 0.238 158 D C -0.073 176.066 176.300 -0.269 0.000 1.157 158 D CA 0.271 54.195 54.000 -0.126 0.000 0.889 158 D CB 0.792 41.536 40.800 -0.094 0.000 1.199 158 D HN 0.005 nan 8.370 nan 0.000 0.436 159 V N 3.133 122.938 119.914 -0.183 0.000 2.495 159 V HA 0.226 4.344 4.120 -0.004 0.000 0.298 159 V C -2.208 173.852 176.094 -0.056 0.000 1.031 159 V CA -1.851 60.225 62.300 -0.373 0.000 0.871 159 V CB 1.777 33.594 31.823 -0.009 0.000 0.988 159 V HN 0.371 nan 8.190 nan 0.000 0.432 160 P HA 0.149 nan 4.420 nan 0.000 0.255 160 P C 0.962 178.317 177.300 0.091 0.000 1.173 160 P CA 1.701 64.804 63.100 0.005 0.000 0.780 160 P CB 0.127 31.850 31.700 0.038 0.000 0.758 161 G N 2.201 111.028 108.800 0.046 0.000 2.218 161 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.216 161 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.216 161 G C 0.446 175.218 174.900 -0.213 0.000 0.994 161 G CA -0.457 44.593 45.100 -0.084 0.000 0.637 161 G HN 0.425 nan 8.290 nan 0.000 0.505 162 F N 2.303 122.274 119.950 0.035 0.000 2.639 162 F HA 0.266 4.790 4.527 -0.004 0.000 0.302 162 F C 2.266 177.892 175.800 -0.290 0.000 1.097 162 F CA 0.779 58.664 58.000 -0.193 0.000 1.294 162 F CB 0.696 39.673 39.000 -0.038 0.000 1.027 162 F HN 0.215 nan 8.300 nan 0.000 0.550 163 S N 0.480 116.193 115.700 0.023 0.000 2.419 163 S HA -0.214 4.254 4.470 -0.004 0.000 0.233 163 S C 1.831 176.434 174.600 0.006 0.000 1.016 163 S CA 1.009 59.220 58.200 0.018 0.000 0.974 163 S CB -0.932 62.306 63.200 0.062 0.000 0.786 163 S HN 0.716 nan 8.310 nan 0.000 0.492 164 W N 2.026 123.352 121.300 0.043 0.000 2.595 164 W HA 0.301 4.959 4.660 -0.004 0.000 0.257 164 W C -0.253 176.303 176.519 0.061 0.000 1.267 164 W CA -0.358 57.005 57.345 0.029 0.000 1.300 164 W CB -0.962 28.495 29.460 -0.006 0.000 1.120 164 W HN -0.015 nan 8.180 nan 0.000 0.618 165 V N 3.208 122.633 119.914 -0.816 0.000 2.614 165 V HA 0.156 4.273 4.120 -0.004 0.000 0.291 165 V C 0.252 176.224 176.094 -0.202 0.000 1.049 165 V CA 0.564 62.449 62.300 -0.691 0.000 1.038 165 V CB 1.057 32.444 31.823 -0.726 0.000 0.980 165 V HN -0.026 nan 8.190 nan 0.000 0.481 166 T N 6.615 121.119 114.554 -0.084 0.000 2.833 166 T HA 0.337 4.685 4.350 -0.004 0.000 0.297 166 T C -2.569 172.125 174.700 -0.011 0.000 1.015 166 T CA -1.194 60.892 62.100 -0.023 0.000 0.963 166 T CB 1.388 70.270 68.868 0.024 0.000 0.955 166 T HN 0.430 nan 8.240 nan 0.000 0.449 167 P HA 0.008 nan 4.420 nan 0.000 0.253 167 P C 0.927 178.228 177.300 0.001 0.000 1.170 167 P CA -0.075 63.022 63.100 -0.005 0.000 0.806 167 P CB -0.216 31.472 31.700 -0.020 0.000 0.775 168 C N 3.864 123.171 119.300 0.011 0.000 2.551 168 C HA 0.266 4.724 4.460 -0.004 0.000 0.277 168 C C 1.089 176.081 174.990 0.003 0.000 1.349 168 C CA -0.243 58.782 59.018 0.012 0.000 1.750 168 C CB -0.830 26.924 27.740 0.023 0.000 2.058 168 C HN 0.479 nan 8.230 nan 0.000 0.518 169 I N 1.461 122.032 120.570 0.000 0.000 2.740 169 I HA 0.675 4.843 4.170 -0.004 0.000 0.303 169 I C -0.259 175.855 176.117 -0.004 0.000 1.044 169 I CA -0.458 60.840 61.300 -0.002 0.000 1.064 169 I CB 1.595 39.594 38.000 -0.001 0.000 1.249 169 I HN 0.288 nan 8.210 nan 0.000 0.433 170 S N 3.391 119.090 115.700 -0.002 0.000 2.758 170 S HA 0.714 5.182 4.470 -0.004 0.000 0.292 170 S C 1.164 175.769 174.600 0.008 0.000 1.131 170 S CA -0.156 58.043 58.200 -0.002 0.000 0.997 170 S CB 1.377 64.574 63.200 -0.004 0.000 1.111 170 S HN 1.066 nan 8.310 nan 0.000 0.552 171 A N 0.151 122.978 122.820 0.012 0.000 2.070 171 A HA 0.013 4.331 4.320 -0.004 0.000 0.220 171 A C 1.618 179.249 177.584 0.078 0.000 1.159 171 A CA 1.232 53.288 52.037 0.033 0.000 0.656 171 A CB -0.647 18.368 19.000 0.024 0.000 0.800 171 A HN 0.565 nan 8.150 nan 0.000 0.453 172 K N 0.398 120.837 120.400 0.065 0.000 2.417 172 K HA 0.102 4.419 4.320 -0.004 0.000 0.196 172 K C 0.090 176.728 176.600 0.062 0.000 1.023 172 K CA 0.373 56.712 56.287 0.086 0.000 1.122 172 K CB 0.158 32.652 32.500 -0.011 0.000 0.850 172 K HN 0.453 nan 8.250 nan 0.000 0.521 173 D N -0.562 119.880 120.400 0.069 0.000 2.398 173 D HA 0.109 4.747 4.640 -0.004 0.000 0.210 173 D C 0.043 176.407 176.300 0.106 0.000 1.094 173 D CA 0.014 54.053 54.000 0.064 0.000 0.839 173 D CB 1.070 41.886 40.800 0.026 0.000 0.963 173 D HN 0.149 nan 8.370 nan 0.000 0.506 174 I N 0.801 121.438 120.570 0.111 0.000 2.646 174 I HA 0.327 4.494 4.170 -0.004 0.000 0.299 174 I C -1.422 174.730 176.117 0.058 0.000 1.036 174 I CA -0.778 60.549 61.300 0.044 0.000 1.074 174 I CB 2.349 40.285 38.000 -0.107 0.000 1.258 174 I HN -0.409 nan 8.210 nan 0.000 0.430 175 V N 6.797 126.725 119.914 0.022 0.000 2.623 175 V HA 0.382 4.500 4.120 -0.004 0.000 0.304 175 V C -1.276 174.862 176.094 0.073 0.000 1.054 175 V CA -0.516 61.824 62.300 0.065 0.000 0.882 175 V CB 1.761 33.676 31.823 0.154 0.000 1.002 175 V HN 0.507 nan 8.190 nan 0.000 0.424 176 Y N 4.703 125.122 120.300 0.197 0.000 2.323 176 Y HA 0.688 5.236 4.550 -0.004 0.000 0.331 176 Y C 0.217 176.274 175.900 0.262 0.000 1.092 176 Y CA -0.589 57.651 58.100 0.233 0.000 1.150 176 Y CB 1.607 40.169 38.460 0.170 0.000 1.200 176 Y HN 0.424 nan 8.280 nan 0.000 0.472 177 I N 1.921 122.711 120.570 0.368 0.000 2.478 177 I HA 0.456 4.624 4.170 -0.004 0.000 0.287 177 I C 0.407 176.609 176.117 0.142 0.000 1.042 177 I CA -0.461 60.982 61.300 0.238 0.000 1.067 177 I CB 1.959 40.008 38.000 0.082 0.000 1.233 177 I HN 0.835 nan 8.210 nan 0.000 0.431 178 G N 5.162 114.045 108.800 0.138 0.000 2.163 178 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.213 178 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.213 178 G C 0.074 174.998 174.900 0.040 0.000 0.991 178 G CA -0.701 44.439 45.100 0.066 0.000 0.653 178 G HN 0.460 nan 8.290 nan 0.000 0.518 179 L N 0.264 121.518 121.223 0.052 0.000 2.525 179 L HA 0.374 4.711 4.340 -0.004 0.000 0.278 179 L C 1.713 178.549 176.870 -0.057 0.000 1.218 179 L CA 1.229 56.043 54.840 -0.043 0.000 0.878 179 L CB 0.477 42.459 42.059 -0.128 0.000 1.127 179 L HN 0.564 nan 8.230 nan 0.000 0.492 180 R N 0.139 120.577 120.500 -0.103 0.000 2.425 180 R HA 0.165 4.503 4.340 -0.004 0.000 0.299 180 R C -0.776 175.469 176.300 -0.092 0.000 0.830 180 R CA -0.368 55.682 56.100 -0.083 0.000 1.052 180 R CB 0.312 30.578 30.300 -0.058 0.000 1.747 180 R HN 0.519 nan 8.270 nan 0.000 0.472 181 D N 1.300 121.634 120.400 -0.110 0.000 2.472 181 D HA 0.253 4.891 4.640 -0.004 0.000 0.248 181 D C -1.472 174.842 176.300 0.023 0.000 1.271 181 D CA -0.256 53.726 54.000 -0.029 0.000 0.888 181 D CB 1.748 42.555 40.800 0.012 0.000 1.337 181 D HN 0.056 nan 8.370 nan 0.000 0.526 182 V N 2.425 122.315 119.914 -0.039 0.000 2.495 182 V HA 0.417 4.534 4.120 -0.004 0.000 0.298 182 V C 0.287 176.361 176.094 -0.035 0.000 1.031 182 V CA -0.954 61.317 62.300 -0.049 0.000 0.871 182 V CB 1.916 33.668 31.823 -0.118 0.000 0.988 182 V HN 0.329 nan 8.190 nan 0.000 0.432 183 D N 5.151 125.542 120.400 -0.015 0.000 2.362 183 D HA 0.204 4.842 4.640 -0.004 0.000 0.242 183 D C -1.485 174.819 176.300 0.008 0.000 1.132 183 D CA -1.496 52.498 54.000 -0.010 0.000 0.907 183 D CB 1.634 42.427 40.800 -0.011 0.000 1.195 183 D HN 0.243 nan 8.370 nan 0.000 0.429 184 P HA -0.137 nan 4.420 nan 0.000 0.215 184 P C 1.347 178.696 177.300 0.082 0.000 1.157 184 P CA 1.540 64.665 63.100 0.041 0.000 0.874 184 P CB 0.198 31.902 31.700 0.006 0.000 0.790 185 G N 0.019 108.842 108.800 0.037 0.000 2.459 185 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.217 185 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.217 185 G C 1.443 176.388 174.900 0.075 0.000 1.183 185 G CA 0.851 45.979 45.100 0.047 0.000 0.776 185 G HN 0.285 nan 8.290 nan 0.000 0.552 186 E N -0.609 119.603 120.200 0.020 0.000 2.085 186 E HA -0.178 4.170 4.350 -0.004 0.000 0.194 186 E C 2.169 178.750 176.600 -0.032 0.000 0.994 186 E CA 0.866 57.248 56.400 -0.030 0.000 0.801 186 E CB -0.326 29.330 29.700 -0.073 0.000 0.743 186 E HN 0.614 nan 8.360 nan 0.000 0.453 187 H N -0.309 118.712 119.070 -0.083 0.000 2.353 187 H HA -0.191 4.363 4.556 -0.004 0.000 0.300 187 H C 2.101 177.402 175.328 -0.045 0.000 1.090 187 H CA 1.682 57.666 56.048 -0.107 0.000 1.327 187 H CB -0.064 29.650 29.762 -0.081 0.000 1.383 187 H HN 0.217 nan 8.280 nan 0.000 0.508 188 Y N 1.474 121.707 120.300 -0.111 0.000 2.070 188 Y HA -0.254 4.294 4.550 -0.004 0.000 0.280 188 Y C 2.647 178.457 175.900 -0.149 0.000 1.148 188 Y CA 2.011 60.032 58.100 -0.132 0.000 1.125 188 Y CB -0.764 37.666 38.460 -0.052 0.000 0.975 188 Y HN 0.134 nan 8.280 nan 0.000 0.492 189 I N 0.671 121.167 120.570 -0.123 0.000 2.118 189 I HA -0.362 3.805 4.170 -0.004 0.000 0.241 189 I C 2.528 178.519 176.117 -0.209 0.000 1.070 189 I CA 2.321 63.516 61.300 -0.174 0.000 1.327 189 I CB -0.729 37.234 38.000 -0.061 0.000 1.034 189 I HN 0.454 nan 8.210 nan 0.000 0.405 190 I N -1.557 118.895 120.570 -0.197 0.000 2.493 190 I HA -0.169 3.999 4.170 -0.004 0.000 0.254 190 I C 2.289 178.316 176.117 -0.150 0.000 1.160 190 I CA 1.329 62.540 61.300 -0.148 0.000 1.445 190 I CB -0.397 37.485 38.000 -0.196 0.000 1.086 190 I HN 0.067 nan 8.210 nan 0.000 0.433 191 K N 1.235 121.463 120.400 -0.286 0.000 2.076 191 K HA 0.023 4.340 4.320 -0.004 0.000 0.204 191 K C 2.169 178.622 176.600 -0.245 0.000 1.051 191 K CA 1.630 57.760 56.287 -0.263 0.000 0.949 191 K CB -0.709 31.548 32.500 -0.406 0.000 0.726 191 K HN 0.339 nan 8.250 nan 0.000 0.443 192 T N 1.875 116.207 114.554 -0.370 0.000 2.777 192 T HA -0.071 4.277 4.350 -0.004 0.000 0.266 192 T C 1.571 176.152 174.700 -0.198 0.000 1.040 192 T CA 0.904 62.790 62.100 -0.356 0.000 1.141 192 T CB -0.042 68.470 68.868 -0.593 0.000 0.868 192 T HN -0.048 nan 8.240 nan 0.000 0.444 193 L N 0.511 121.639 121.223 -0.159 0.000 2.599 193 L HA 0.335 4.673 4.340 -0.004 0.000 0.230 193 L C 1.759 178.603 176.870 -0.043 0.000 1.141 193 L CA 0.493 55.284 54.840 -0.082 0.000 0.877 193 L CB -0.990 41.035 42.059 -0.058 0.000 1.009 193 L HN 0.438 nan 8.230 nan 0.000 0.447 194 G N 0.415 109.186 108.800 -0.049 0.000 2.273 194 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.280 194 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.280 194 G C 0.376 175.288 174.900 0.020 0.000 1.047 194 G CA 0.103 45.191 45.100 -0.019 0.000 0.869 194 G HN 0.322 nan 8.290 nan 0.000 0.502 195 I N -0.234 120.368 120.570 0.052 0.000 2.529 195 I HA 0.217 4.384 4.170 -0.004 0.000 0.284 195 I C 0.854 177.015 176.117 0.074 0.000 1.082 195 I CA -0.530 60.831 61.300 0.103 0.000 1.406 195 I CB 0.941 39.044 38.000 0.173 0.000 1.405 195 I HN 0.050 nan 8.210 nan 0.000 0.548 196 K N 7.230 127.583 120.400 -0.079 0.000 2.322 196 K HA 0.263 4.581 4.320 -0.004 0.000 0.283 196 K C -1.235 175.255 176.600 -0.182 0.000 1.042 196 K CA 0.127 56.170 56.287 -0.408 0.000 0.958 196 K CB 0.322 32.238 32.500 -0.974 0.000 0.984 196 K HN 0.424 nan 8.250 nan 0.000 0.473 197 Y N 1.148 121.229 120.300 -0.366 0.000 2.581 197 Y HA 0.599 5.147 4.550 -0.004 0.000 0.337 197 Y C -1.584 174.030 175.900 -0.477 0.000 1.108 197 Y CA -1.635 56.346 58.100 -0.198 0.000 1.033 197 Y CB 0.939 39.383 38.460 -0.026 0.000 1.318 197 Y HN 0.305 nan 8.280 nan 0.000 0.459 198 F N 2.459 122.542 119.950 0.223 0.000 2.532 198 F HA 0.534 5.059 4.527 -0.002 0.000 0.365 198 F C 0.421 176.327 175.800 0.177 0.000 1.112 198 F CA -0.689 57.385 58.000 0.123 0.000 1.082 198 F CB 1.550 40.567 39.000 0.029 0.000 1.319 198 F HN 0.730 nan 8.300 nan 0.000 0.457 199 S N 2.401 118.301 115.700 0.334 0.000 2.641 199 S HA 0.209 4.677 4.470 -0.004 0.000 0.261 199 S C 1.439 176.129 174.600 0.150 0.000 1.257 199 S CA -0.782 57.533 58.200 0.191 0.000 0.983 199 S CB 0.762 64.038 63.200 0.127 0.000 0.990 199 S HN 0.509 nan 8.310 nan 0.000 0.572 200 M N 1.235 120.886 119.600 0.086 0.000 2.267 200 M HA -0.075 4.403 4.480 -0.004 0.000 0.263 200 M C 2.507 178.849 176.300 0.070 0.000 1.063 200 M CA 2.060 57.400 55.300 0.068 0.000 1.090 200 M CB -2.327 30.296 32.600 0.039 0.000 1.392 200 M HN 1.040 nan 8.290 nan 0.000 0.422 201 T N -1.271 113.326 114.554 0.072 0.000 2.821 201 T HA -0.134 4.214 4.350 -0.004 0.000 0.267 201 T C 1.615 176.364 174.700 0.081 0.000 1.046 201 T CA 1.592 63.730 62.100 0.063 0.000 1.139 201 T CB 0.035 68.935 68.868 0.052 0.000 0.871 201 T HN 0.257 nan 8.240 nan 0.000 0.454 202 E N 0.753 121.026 120.200 0.121 0.000 2.106 202 E HA 0.028 4.376 4.350 -0.004 0.000 0.192 202 E C 2.380 179.068 176.600 0.146 0.000 0.984 202 E CA 0.912 57.404 56.400 0.154 0.000 0.806 202 E CB -0.556 29.291 29.700 0.245 0.000 0.750 202 E HN 0.428 nan 8.360 nan 0.000 0.458 203 V N 1.628 121.619 119.914 0.128 0.000 2.407 203 V HA -0.254 3.864 4.120 -0.004 0.000 0.248 203 V C 1.517 177.630 176.094 0.032 0.000 1.055 203 V CA 1.912 64.246 62.300 0.058 0.000 1.049 203 V CB -0.479 31.371 31.823 0.044 0.000 0.662 203 V HN 0.226 nan 8.190 nan 0.000 0.455 204 D N 0.098 120.523 120.400 0.041 0.000 2.097 204 D HA -0.187 4.451 4.640 -0.004 0.000 0.195 204 D C 2.178 178.491 176.300 0.021 0.000 0.989 204 D CA 1.652 55.668 54.000 0.026 0.000 0.827 204 D CB -0.176 40.642 40.800 0.030 0.000 0.966 204 D HN 0.475 nan 8.370 nan 0.000 0.456 205 K N 0.429 120.849 120.400 0.033 0.000 2.057 205 K HA -0.066 4.252 4.320 -0.004 0.000 0.206 205 K C 2.136 178.749 176.600 0.022 0.000 1.050 205 K CA 0.832 57.136 56.287 0.028 0.000 0.935 205 K CB 0.011 32.533 32.500 0.038 0.000 0.715 205 K HN 0.110 nan 8.250 nan 0.000 0.439 206 L N -0.500 120.740 121.223 0.028 0.000 2.253 206 L HA 0.254 4.592 4.340 -0.004 0.000 0.205 206 L C 0.741 177.596 176.870 -0.025 0.000 1.078 206 L CA 0.249 55.096 54.840 0.011 0.000 0.805 206 L CB 0.029 42.107 42.059 0.031 0.000 0.963 206 L HN 0.474 nan 8.230 nan 0.000 0.459 207 G N 0.279 109.057 108.800 -0.038 0.000 2.784 207 G HA2 -0.193 3.765 3.960 -0.004 0.000 0.686 207 G HA3 -0.193 3.765 3.960 -0.004 0.000 0.686 207 G C -0.023 174.810 174.900 -0.111 0.000 1.156 207 G CA -0.306 44.749 45.100 -0.075 0.000 0.757 207 G HN -0.009 nan 8.290 nan 0.000 0.642 208 I N 2.249 122.737 120.570 -0.136 0.000 2.399 208 I HA 0.002 4.170 4.170 -0.004 0.000 0.254 208 I C 2.515 178.551 176.117 -0.136 0.000 1.146 208 I CA 3.194 64.414 61.300 -0.132 0.000 1.412 208 I CB -0.506 37.433 38.000 -0.102 0.000 1.076 208 I HN 0.940 nan 8.210 nan 0.000 0.432 209 G N -0.072 108.584 108.800 -0.240 0.000 2.480 209 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.216 209 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.216 209 G C 1.731 176.616 174.900 -0.025 0.000 1.200 209 G CA 1.041 46.059 45.100 -0.137 0.000 0.782 209 G HN 0.317 nan 8.290 nan 0.000 0.554 210 K N 0.266 120.626 120.400 -0.066 0.000 2.147 210 K HA 0.018 4.336 4.320 -0.004 0.000 0.205 210 K C 2.518 179.035 176.600 -0.140 0.000 1.049 210 K CA 0.994 57.248 56.287 -0.054 0.000 0.936 210 K CB -0.681 31.801 32.500 -0.030 0.000 0.722 210 K HN 0.185 nan 8.250 nan 0.000 0.446 211 V N 0.686 120.445 119.914 -0.258 0.000 2.287 211 V HA -0.290 3.827 4.120 -0.004 0.000 0.248 211 V C 2.329 178.021 176.094 -0.670 0.000 1.053 211 V CA 1.850 63.760 62.300 -0.651 0.000 1.027 211 V CB -0.439 31.010 31.823 -0.624 0.000 0.646 211 V HN 0.347 nan 8.190 nan 0.000 0.447 212 M N -0.729 118.638 119.600 -0.388 0.000 2.175 212 M HA -0.142 4.336 4.480 -0.004 0.000 0.264 212 M C 2.140 178.202 176.300 -0.398 0.000 1.063 212 M CA 1.446 56.462 55.300 -0.473 0.000 1.119 212 M CB -1.274 31.165 32.600 -0.269 0.000 1.377 212 M HN 0.472 nan 8.290 nan 0.000 0.415 213 E N 0.376 120.509 120.200 -0.112 0.000 2.085 213 E HA -0.220 4.128 4.350 -0.004 0.000 0.194 213 E C 1.813 178.451 176.600 0.064 0.000 0.994 213 E CA 1.388 57.820 56.400 0.054 0.000 0.801 213 E CB 0.138 29.874 29.700 0.060 0.000 0.743 213 E HN 0.548 nan 8.360 nan 0.000 0.453 214 E N -0.899 119.300 120.200 -0.002 0.000 2.170 214 E HA -0.104 4.244 4.350 -0.004 0.000 0.191 214 E C 2.124 178.827 176.600 0.171 0.000 0.981 214 E CA 1.290 57.758 56.400 0.114 0.000 0.830 214 E CB 0.140 29.955 29.700 0.192 0.000 0.775 214 E HN 0.384 nan 8.360 nan 0.000 0.470 215 T N -0.968 113.589 114.554 0.006 0.000 2.821 215 T HA -0.130 4.218 4.350 -0.004 0.000 0.267 215 T C 1.631 176.443 174.700 0.187 0.000 1.046 215 T CA 0.757 62.908 62.100 0.087 0.000 1.139 215 T CB -0.345 68.432 68.868 -0.153 0.000 0.871 215 T HN -0.032 nan 8.240 nan 0.000 0.454 216 F N 2.949 122.965 119.950 0.110 0.000 2.113 216 F HA 0.056 4.581 4.527 -0.005 0.000 0.297 216 F C 3.125 178.984 175.800 0.098 0.000 1.103 216 F CA 0.687 58.738 58.000 0.086 0.000 1.248 216 F CB -1.226 37.798 39.000 0.039 0.000 0.999 216 F HN 0.380 nan 8.300 nan 0.000 0.475 217 S N -1.011 114.866 115.700 0.296 0.000 2.447 217 S HA -0.254 4.213 4.470 -0.004 0.000 0.233 217 S C 1.948 176.667 174.600 0.198 0.000 1.006 217 S CA 0.947 59.266 58.200 0.198 0.000 0.957 217 S CB -1.285 62.011 63.200 0.160 0.000 0.773 217 S HN 0.492 nan 8.310 nan 0.000 0.507 218 Y N 1.874 122.247 120.300 0.122 0.000 2.176 218 Y HA 0.280 4.827 4.550 -0.004 0.000 0.291 218 Y C 1.892 177.846 175.900 0.089 0.000 1.122 218 Y CA 1.155 59.311 58.100 0.094 0.000 1.128 218 Y CB -0.204 38.318 38.460 0.103 0.000 1.005 218 Y HN 0.194 nan 8.280 nan 0.000 0.509 219 L N -0.324 121.030 121.223 0.218 0.000 2.375 219 L HA 0.019 4.357 4.340 -0.004 0.000 0.215 219 L C 1.154 178.059 176.870 0.058 0.000 1.108 219 L CA 0.539 55.439 54.840 0.100 0.000 0.830 219 L CB 0.021 42.225 42.059 0.241 0.000 0.959 219 L HN 0.275 nan 8.230 nan 0.000 0.457 220 L N -1.795 119.485 121.223 0.095 0.000 2.966 220 L HA 0.286 4.624 4.340 -0.004 0.000 0.262 220 L C 2.211 179.095 176.870 0.023 0.000 1.165 220 L CA 0.045 54.912 54.840 0.046 0.000 0.978 220 L CB 0.051 42.133 42.059 0.039 0.000 1.337 220 L HN 0.089 nan 8.230 nan 0.000 0.563 221 G N 1.008 109.826 108.800 0.030 0.000 2.513 221 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.219 221 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.219 221 G C 1.718 176.617 174.900 -0.002 0.000 1.160 221 G CA 0.934 46.047 45.100 0.021 0.000 0.767 221 G HN 0.257 nan 8.290 nan 0.000 0.571 222 R N -0.596 119.892 120.500 -0.021 0.000 2.041 222 R HA 0.162 4.500 4.340 -0.004 0.000 0.221 222 R C 0.287 176.575 176.300 -0.020 0.000 1.196 222 R CA 0.652 56.737 56.100 -0.024 0.000 0.969 222 R CB 0.021 30.298 30.300 -0.037 0.000 0.858 222 R HN 0.086 nan 8.270 nan 0.000 0.444 223 K N 1.625 122.011 120.400 -0.023 0.000 2.221 223 K HA 0.272 4.590 4.320 -0.004 0.000 0.258 223 K C -0.853 175.738 176.600 -0.015 0.000 0.944 223 K CA -0.823 55.453 56.287 -0.017 0.000 0.823 223 K CB 1.942 34.432 32.500 -0.016 0.000 1.113 223 K HN -0.222 nan 8.250 nan 0.000 0.431 224 K N 3.024 123.414 120.400 -0.017 0.000 2.297 224 K HA 0.221 4.539 4.320 -0.004 0.000 0.286 224 K C 0.226 176.817 176.600 -0.015 0.000 1.053 224 K CA -0.219 56.054 56.287 -0.024 0.000 0.940 224 K CB 0.701 33.179 32.500 -0.035 0.000 1.019 224 K HN 0.572 nan 8.250 nan 0.000 0.475 225 R N 2.032 122.525 120.500 -0.013 0.000 2.836 225 R HA 0.582 4.920 4.340 -0.004 0.000 0.269 225 R C -2.909 173.381 176.300 -0.016 0.000 1.010 225 R CA -2.408 53.688 56.100 -0.007 0.000 0.930 225 R CB 0.234 30.535 30.300 0.003 0.000 1.218 225 R HN 0.234 nan 8.270 nan 0.000 0.473 226 P HA 0.140 nan 4.420 nan 0.000 0.265 226 P C -0.516 176.796 177.300 0.020 0.000 1.193 226 P CA 0.125 63.191 63.100 -0.057 0.000 0.765 226 P CB 0.400 31.986 31.700 -0.189 0.000 0.823 227 I N 2.929 123.541 120.570 0.069 0.000 2.336 227 I HA 0.244 4.412 4.170 -0.004 0.000 0.292 227 I C 0.388 176.632 176.117 0.212 0.000 0.991 227 I CA -0.544 60.831 61.300 0.126 0.000 1.227 227 I CB 0.838 38.899 38.000 0.102 0.000 1.366 227 I HN 0.424 nan 8.210 nan 0.000 0.466 228 H N 6.589 125.757 119.070 0.163 0.000 2.595 228 H HA 0.469 5.023 4.556 -0.003 0.000 0.313 228 H C -1.271 174.149 175.328 0.153 0.000 1.023 228 H CA -0.708 55.474 56.048 0.224 0.000 1.218 228 H CB 1.255 31.180 29.762 0.271 0.000 1.403 228 H HN 0.435 nan 8.280 nan 0.000 0.477 229 L N 4.610 125.731 121.223 -0.169 0.000 2.265 229 L HA 0.424 4.761 4.340 -0.004 0.000 0.289 229 L C -0.687 176.106 176.870 -0.129 0.000 1.033 229 L CA 0.067 54.872 54.840 -0.058 0.000 0.814 229 L CB 1.309 43.350 42.059 -0.030 0.000 1.203 229 L HN 0.558 nan 8.230 nan 0.000 0.423 230 S N 5.295 120.980 115.700 -0.024 0.000 2.520 230 S HA 0.492 4.960 4.470 -0.004 0.000 0.324 230 S C -1.015 173.457 174.600 -0.212 0.000 1.069 230 S CA -0.375 57.752 58.200 -0.122 0.000 1.121 230 S CB -0.050 62.977 63.200 -0.288 0.000 0.971 230 S HN 0.448 nan 8.310 nan 0.000 0.463 231 F N 4.584 124.372 119.950 -0.270 0.000 2.361 231 F HA 0.370 4.895 4.527 -0.003 0.000 0.364 231 F C 0.072 175.678 175.800 -0.323 0.000 1.117 231 F CA -1.193 56.657 58.000 -0.249 0.000 1.071 231 F CB 0.859 39.756 39.000 -0.172 0.000 1.188 231 F HN 0.430 nan 8.300 nan 0.000 0.464 232 D N 4.790 125.087 120.400 -0.170 0.000 2.280 232 D HA 0.060 4.698 4.640 -0.004 0.000 0.243 232 D C 0.986 177.367 176.300 0.135 0.000 1.129 232 D CA 0.102 54.005 54.000 -0.161 0.000 0.848 232 D CB 2.040 42.773 40.800 -0.111 0.000 1.107 232 D HN 0.470 nan 8.370 nan 0.000 0.471 233 V N 3.787 123.794 119.914 0.156 0.000 2.688 233 V HA -0.262 3.855 4.120 -0.004 0.000 0.256 233 V C 1.337 177.542 176.094 0.185 0.000 1.084 233 V CA 2.281 64.707 62.300 0.211 0.000 1.103 233 V CB -0.386 31.498 31.823 0.101 0.000 0.688 233 V HN 0.639 nan 8.190 nan 0.000 0.480 234 D N -0.721 119.763 120.400 0.139 0.000 2.363 234 D HA 0.032 4.670 4.640 -0.004 0.000 0.226 234 D C 1.870 178.224 176.300 0.091 0.000 1.020 234 D CA 0.882 54.959 54.000 0.129 0.000 0.892 234 D CB -0.463 40.437 40.800 0.168 0.000 0.900 234 D HN 0.370 nan 8.370 nan 0.000 0.531 235 G N 0.019 108.867 108.800 0.081 0.000 2.484 235 G HA2 0.021 3.979 3.960 -0.004 0.000 0.218 235 G HA3 0.021 3.979 3.960 -0.004 0.000 0.218 235 G C 0.654 175.598 174.900 0.074 0.000 1.130 235 G CA 0.038 45.140 45.100 0.005 0.000 0.784 235 G HN 0.271 nan 8.290 nan 0.000 0.543 236 L N 0.415 121.742 121.223 0.173 0.000 2.399 236 L HA 0.279 4.617 4.340 -0.004 0.000 0.265 236 L C 0.235 177.243 176.870 0.230 0.000 1.089 236 L CA -0.968 54.014 54.840 0.237 0.000 0.802 236 L CB 1.088 43.342 42.059 0.324 0.000 1.180 236 L HN 0.041 nan 8.230 nan 0.000 0.454 237 D N 2.089 122.665 120.400 0.294 0.000 2.506 237 D HA -0.020 4.618 4.640 -0.004 0.000 0.234 237 D C -1.714 174.626 176.300 0.067 0.000 1.143 237 D CA -1.002 53.098 54.000 0.165 0.000 0.871 237 D CB 1.687 42.586 40.800 0.165 0.000 1.190 237 D HN 0.255 nan 8.370 nan 0.000 0.459 238 P HA -0.139 nan 4.420 nan 0.000 0.219 238 P C 1.365 178.598 177.300 -0.111 0.000 1.144 238 P CA 0.446 63.533 63.100 -0.022 0.000 0.806 238 P CB 0.275 31.965 31.700 -0.017 0.000 0.771 239 V N -2.322 117.431 119.914 -0.268 0.000 2.970 239 V HA -0.147 3.971 4.120 -0.004 0.000 0.260 239 V C 1.496 177.190 176.094 -0.667 0.000 1.100 239 V CA 1.611 63.617 62.300 -0.490 0.000 1.122 239 V CB -0.995 30.417 31.823 -0.684 0.000 0.721 239 V HN 0.039 nan 8.190 nan 0.000 0.483 240 F N -0.298 119.693 119.950 0.068 0.000 2.592 240 F HA 0.157 4.681 4.527 -0.004 0.000 0.280 240 F C 1.439 177.294 175.800 0.091 0.000 1.083 240 F CA 0.690 58.749 58.000 0.098 0.000 1.365 240 F CB -0.113 38.990 39.000 0.171 0.000 1.100 240 F HN 0.130 nan 8.300 nan 0.000 0.633 241 T N -1.455 113.209 114.554 0.182 0.000 3.504 241 T HA 0.260 4.608 4.350 -0.004 0.000 0.286 241 T C -2.026 172.721 174.700 0.079 0.000 1.530 241 T CA -1.558 60.624 62.100 0.136 0.000 1.652 241 T CB 0.860 69.826 68.868 0.163 0.000 0.895 241 T HN -0.120 nan 8.240 nan 0.000 0.674 242 P HA -0.015 nan 4.420 nan 0.000 0.216 242 P C 1.003 178.322 177.300 0.033 0.000 1.153 242 P CA 0.672 63.785 63.100 0.022 0.000 0.848 242 P CB -0.114 31.584 31.700 -0.002 0.000 0.787 243 A N 0.833 123.674 122.820 0.036 0.000 3.065 243 A HA 0.263 4.580 4.320 -0.004 0.000 0.262 243 A C 0.203 177.812 177.584 0.041 0.000 1.901 243 A CA 0.381 52.438 52.037 0.034 0.000 1.475 243 A CB -1.526 17.492 19.000 0.030 0.000 0.984 243 A HN 0.271 nan 8.150 nan 0.000 0.618 244 T N -2.109 112.473 114.554 0.047 0.000 2.883 244 T HA 0.546 4.894 4.350 -0.004 0.000 0.296 244 T C 1.241 175.973 174.700 0.053 0.000 1.117 244 T CA -0.049 62.085 62.100 0.057 0.000 1.006 244 T CB 1.718 70.634 68.868 0.080 0.000 1.191 244 T HN 0.312 nan 8.240 nan 0.000 0.508 245 G N 0.154 108.986 108.800 0.053 0.000 2.572 245 G HA2 0.213 4.170 3.960 -0.004 0.000 0.216 245 G HA3 0.213 4.170 3.960 -0.004 0.000 0.216 245 G C 0.361 175.292 174.900 0.052 0.000 1.133 245 G CA 0.183 45.308 45.100 0.042 0.000 0.791 245 G HN 0.719 nan 8.290 nan 0.000 0.538 246 T N 2.376 116.984 114.554 0.091 0.000 3.583 246 T HA 0.314 4.662 4.350 -0.004 0.000 0.266 246 T C -2.880 171.930 174.700 0.183 0.000 1.296 246 T CA -0.901 61.275 62.100 0.128 0.000 1.668 246 T CB 2.076 71.007 68.868 0.105 0.000 0.832 246 T HN 0.047 nan 8.240 nan 0.000 0.649 247 P HA 0.326 nan 4.420 nan 0.000 0.271 247 P C -0.712 176.633 177.300 0.076 0.000 1.216 247 P CA -0.194 62.958 63.100 0.087 0.000 0.771 247 P CB 1.207 32.939 31.700 0.054 0.000 0.864 248 V N 4.184 124.127 119.914 0.049 0.000 2.525 248 V HA 0.166 4.283 4.120 -0.004 0.000 0.299 248 V C 0.744 176.844 176.094 0.010 0.000 1.034 248 V CA -1.020 61.293 62.300 0.022 0.000 0.863 248 V CB 1.791 33.600 31.823 -0.023 0.000 0.999 248 V HN 0.498 nan 8.190 nan 0.000 0.423 249 V N 1.894 121.813 119.914 0.008 0.000 2.999 249 V HA 0.714 4.832 4.120 -0.004 0.000 0.307 249 V C 1.244 177.343 176.094 0.010 0.000 1.084 249 V CA 0.726 63.030 62.300 0.006 0.000 1.155 249 V CB 0.425 32.248 31.823 0.000 0.000 0.975 249 V HN 1.861 nan 8.190 nan 0.000 0.490 250 G N 1.576 110.388 108.800 0.020 0.000 2.132 250 G HA2 -0.029 3.929 3.960 -0.004 0.000 0.228 250 G HA3 -0.029 3.929 3.960 -0.004 0.000 0.228 250 G C 0.481 175.408 174.900 0.046 0.000 1.000 250 G CA 0.141 45.260 45.100 0.031 0.000 0.693 250 G HN 1.755 nan 8.290 nan 0.000 0.515 251 G N -1.007 107.831 108.800 0.064 0.000 2.535 251 G HA2 0.625 4.583 3.960 -0.004 0.000 0.282 251 G HA3 0.625 4.583 3.960 -0.004 0.000 0.282 251 G C 0.601 175.578 174.900 0.127 0.000 1.350 251 G CA -0.853 44.296 45.100 0.082 0.000 1.039 251 G HN 0.676 nan 8.290 nan 0.000 0.509 252 L N 0.395 121.688 121.223 0.117 0.000 2.483 252 L HA 0.206 4.544 4.340 -0.004 0.000 0.276 252 L C 1.303 178.273 176.870 0.167 0.000 1.213 252 L CA -0.251 54.653 54.840 0.107 0.000 0.843 252 L CB 0.822 42.923 42.059 0.070 0.000 1.107 252 L HN 0.629 nan 8.230 nan 0.000 0.487 253 S N 1.125 116.871 115.700 0.076 0.000 2.632 253 S HA 0.106 4.573 4.470 -0.004 0.000 0.271 253 S C 0.789 175.133 174.600 -0.427 0.000 1.260 253 S CA -0.591 57.551 58.200 -0.095 0.000 1.010 253 S CB 0.720 63.890 63.200 -0.049 0.000 0.965 253 S HN 0.587 nan 8.310 nan 0.000 0.534 254 Y N 2.089 121.552 120.300 -1.394 0.000 2.193 254 Y HA -0.208 4.339 4.550 -0.005 0.000 0.285 254 Y C 2.499 178.177 175.900 -0.370 0.000 1.166 254 Y CA 1.974 59.574 58.100 -0.833 0.000 1.181 254 Y CB -0.174 37.737 38.460 -0.914 0.000 0.976 254 Y HN 0.722 nan 8.280 nan 0.000 0.520 255 R N 0.063 120.499 120.500 -0.108 0.000 2.081 255 R HA -0.163 4.175 4.340 -0.004 0.000 0.235 255 R C 2.183 178.463 176.300 -0.034 0.000 1.131 255 R CA 1.874 57.958 56.100 -0.026 0.000 0.960 255 R CB -0.268 30.029 30.300 -0.005 0.000 0.856 255 R HN 0.493 nan 8.270 nan 0.000 0.436 256 E N -0.579 119.594 120.200 -0.046 0.000 2.106 256 E HA -0.095 4.252 4.350 -0.004 0.000 0.192 256 E C 2.072 178.695 176.600 0.038 0.000 0.984 256 E CA 0.977 57.386 56.400 0.013 0.000 0.806 256 E CB -0.092 29.608 29.700 -0.000 0.000 0.750 256 E HN 0.485 nan 8.360 nan 0.000 0.458 257 G N 1.216 110.003 108.800 -0.023 0.000 2.418 257 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.217 257 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.217 257 G C 1.556 176.423 174.900 -0.056 0.000 1.158 257 G CA 0.298 45.421 45.100 0.038 0.000 0.771 257 G HN 0.095 nan 8.290 nan 0.000 0.545 258 L N -1.014 120.094 121.223 -0.192 0.000 2.141 258 L HA -0.022 4.316 4.340 -0.004 0.000 0.209 258 L C 2.556 179.387 176.870 -0.064 0.000 1.094 258 L CA 0.856 55.579 54.840 -0.196 0.000 0.763 258 L CB -0.322 41.585 42.059 -0.254 0.000 0.908 258 L HN 0.300 nan 8.230 nan 0.000 0.437 259 Y N 0.762 121.010 120.300 -0.086 0.000 2.200 259 Y HA -0.230 4.316 4.550 -0.005 0.000 0.290 259 Y C 2.382 178.267 175.900 -0.025 0.000 1.137 259 Y CA 1.346 59.418 58.100 -0.046 0.000 1.163 259 Y CB -0.127 38.305 38.460 -0.046 0.000 0.988 259 Y HN 0.002 nan 8.280 nan 0.000 0.518 260 I N -0.255 120.306 120.570 -0.016 0.000 2.127 260 I HA -0.392 3.775 4.170 -0.004 0.000 0.241 260 I C 2.479 178.557 176.117 -0.065 0.000 1.075 260 I CA 2.223 63.493 61.300 -0.051 0.000 1.334 260 I CB -0.848 37.179 38.000 0.045 0.000 1.040 260 I HN 0.380 nan 8.210 nan 0.000 0.405 261 T N -2.009 112.516 114.554 -0.049 0.000 2.867 261 T HA -0.149 4.199 4.350 -0.004 0.000 0.268 261 T C 1.582 176.230 174.700 -0.087 0.000 1.057 261 T CA 1.181 63.234 62.100 -0.077 0.000 1.136 261 T CB -0.410 68.369 68.868 -0.149 0.000 0.874 261 T HN 0.424 nan 8.240 nan 0.000 0.466 262 E N 0.687 120.809 120.200 -0.130 0.000 2.152 262 E HA -0.077 4.271 4.350 -0.004 0.000 0.192 262 E C 2.465 179.031 176.600 -0.056 0.000 0.983 262 E CA 0.814 57.155 56.400 -0.099 0.000 0.818 262 E CB 0.004 29.618 29.700 -0.143 0.000 0.758 262 E HN 0.463 nan 8.360 nan 0.000 0.467 263 E N 0.680 120.783 120.200 -0.161 0.000 2.107 263 E HA -0.087 4.261 4.350 -0.004 0.000 0.191 263 E C 2.091 178.779 176.600 0.147 0.000 0.982 263 E CA 0.589 56.970 56.400 -0.032 0.000 0.809 263 E CB -0.007 29.651 29.700 -0.069 0.000 0.756 263 E HN 0.339 nan 8.360 nan 0.000 0.459 264 I N 0.357 121.025 120.570 0.163 0.000 2.394 264 I HA -0.263 3.905 4.170 -0.004 0.000 0.251 264 I C 2.386 178.518 176.117 0.025 0.000 1.136 264 I CA 0.810 62.207 61.300 0.162 0.000 1.425 264 I CB -0.244 37.829 38.000 0.121 0.000 1.079 264 I HN 0.085 nan 8.210 nan 0.000 0.425 265 Y N 2.101 122.349 120.300 -0.086 0.000 2.200 265 Y HA -0.215 4.334 4.550 -0.002 0.000 0.290 265 Y C 2.338 178.201 175.900 -0.062 0.000 1.137 265 Y CA 1.567 59.614 58.100 -0.088 0.000 1.163 265 Y CB -0.187 38.218 38.460 -0.090 0.000 0.988 265 Y HN -0.064 nan 8.280 nan 0.000 0.518 266 K N -0.393 119.946 120.400 -0.102 0.000 2.280 266 K HA -0.134 4.184 4.320 -0.004 0.000 0.202 266 K C 2.006 178.440 176.600 -0.278 0.000 1.047 266 K CA 1.619 57.788 56.287 -0.198 0.000 0.942 266 K CB -0.281 32.190 32.500 -0.048 0.000 0.739 266 K HN 0.573 nan 8.250 nan 0.000 0.457 267 T N -2.871 111.502 114.554 -0.301 0.000 3.035 267 T HA 0.018 4.366 4.350 -0.004 0.000 0.268 267 T C 1.596 176.139 174.700 -0.261 0.000 1.109 267 T CA 0.844 62.736 62.100 -0.347 0.000 1.119 267 T CB -0.146 68.441 68.868 -0.468 0.000 0.900 267 T HN 0.341 nan 8.240 nan 0.000 0.503 268 G N 1.281 109.915 108.800 -0.276 0.000 2.196 268 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.268 268 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.268 268 G C 0.556 175.384 174.900 -0.121 0.000 0.975 268 G CA 0.567 45.535 45.100 -0.220 0.000 0.648 268 G HN 0.607 nan 8.290 nan 0.000 0.538 269 L N -0.203 120.950 121.223 -0.117 0.000 2.700 269 L HA 0.432 4.770 4.340 -0.004 0.000 0.234 269 L C 1.025 177.881 176.870 -0.023 0.000 1.156 269 L CA -0.633 54.167 54.840 -0.066 0.000 0.946 269 L CB 0.320 42.333 42.059 -0.077 0.000 1.216 269 L HN 0.251 nan 8.230 nan 0.000 0.493 270 L N -0.800 120.411 121.223 -0.019 0.000 2.418 270 L HA 0.071 4.409 4.340 -0.004 0.000 0.274 270 L C 1.044 177.939 176.870 0.042 0.000 1.135 270 L CA 0.859 55.699 54.840 0.000 0.000 0.870 270 L CB 1.340 43.361 42.059 -0.062 0.000 1.154 270 L HN -0.036 nan 8.230 nan 0.000 0.462 271 S N 2.567 118.311 115.700 0.074 0.000 2.691 271 S HA 0.474 4.942 4.470 -0.004 0.000 0.241 271 S C 0.492 175.074 174.600 -0.031 0.000 1.077 271 S CA 0.345 58.592 58.200 0.079 0.000 0.900 271 S CB 0.041 63.365 63.200 0.206 0.000 0.805 271 S HN 0.833 nan 8.310 nan 0.000 0.529 272 G N 1.121 109.920 108.800 -0.001 0.000 2.571 272 G HA2 0.657 4.615 3.960 -0.004 0.000 0.304 272 G HA3 0.657 4.615 3.960 -0.004 0.000 0.304 272 G C -1.943 172.759 174.900 -0.330 0.000 1.314 272 G CA -0.425 44.561 45.100 -0.191 0.000 0.975 272 G HN 0.355 nan 8.290 nan 0.000 0.485 273 L N 1.347 122.414 121.223 -0.261 0.000 2.422 273 L HA 0.557 4.895 4.340 -0.004 0.000 0.264 273 L C -1.530 175.251 176.870 -0.149 0.000 0.984 273 L CA -0.868 53.831 54.840 -0.236 0.000 0.819 273 L CB 2.522 44.510 42.059 -0.118 0.000 1.330 273 L HN 0.441 nan 8.230 nan 0.000 0.410 274 D N 5.572 125.899 120.400 -0.122 0.000 2.505 274 D HA 0.405 5.043 4.640 -0.004 0.000 0.249 274 D C -0.513 175.766 176.300 -0.036 0.000 1.082 274 D CA -0.295 53.688 54.000 -0.029 0.000 0.839 274 D CB 2.976 43.799 40.800 0.039 0.000 1.317 274 D HN 0.203 nan 8.370 nan 0.000 0.497 275 I N 3.178 123.725 120.570 -0.038 0.000 2.412 275 I HA 0.242 4.410 4.170 -0.004 0.000 0.279 275 I C 0.002 176.089 176.117 -0.050 0.000 1.063 275 I CA -0.399 60.863 61.300 -0.064 0.000 1.193 275 I CB 0.170 38.125 38.000 -0.075 0.000 1.370 275 I HN 0.182 nan 8.210 nan 0.000 0.479 276 M N 3.902 123.444 119.600 -0.096 0.000 2.762 276 M HA 0.463 4.941 4.480 -0.004 0.000 0.306 276 M C 0.817 177.068 176.300 -0.082 0.000 1.223 276 M CA -0.379 54.852 55.300 -0.115 0.000 0.896 276 M CB 1.056 33.486 32.600 -0.284 0.000 1.684 276 M HN 0.307 nan 8.290 nan 0.000 0.491 277 E N -1.075 119.105 120.200 -0.033 0.000 3.286 277 E HA -0.125 4.223 4.350 -0.004 0.000 0.292 277 E C -0.826 175.791 176.600 0.027 0.000 0.928 277 E CA 0.312 56.718 56.400 0.009 0.000 0.982 277 E CB -2.154 27.553 29.700 0.013 0.000 1.500 277 E HN 0.498 nan 8.360 nan 0.000 0.441 278 V N 2.213 122.140 119.914 0.022 0.000 2.405 278 V HA 0.142 4.260 4.120 -0.004 0.000 0.264 278 V C 0.644 176.756 176.094 0.030 0.000 1.048 278 V CA -0.203 62.113 62.300 0.027 0.000 0.966 278 V CB 1.061 32.895 31.823 0.019 0.000 1.015 278 V HN 0.130 nan 8.190 nan 0.000 0.477 279 N N 7.525 126.244 118.700 0.031 0.000 2.511 279 N HA 0.378 5.115 4.740 -0.004 0.000 0.249 279 N C -2.038 173.487 175.510 0.024 0.000 0.971 279 N CA -2.078 50.988 53.050 0.027 0.000 0.938 279 N CB 2.516 41.018 38.487 0.025 0.000 1.131 279 N HN 0.178 nan 8.380 nan 0.000 0.505 280 P HA -0.058 nan 4.420 nan 0.000 0.221 280 P C 1.125 178.434 177.300 0.016 0.000 1.150 280 P CA 1.290 64.401 63.100 0.020 0.000 0.800 280 P CB 0.210 31.922 31.700 0.019 0.000 0.787 281 T N -3.618 110.945 114.554 0.015 0.000 3.085 281 T HA 0.030 4.378 4.350 -0.004 0.000 0.263 281 T C 1.381 176.088 174.700 0.011 0.000 1.127 281 T CA 0.578 62.685 62.100 0.012 0.000 1.103 281 T CB -0.982 67.892 68.868 0.009 0.000 0.921 281 T HN 0.046 nan 8.240 nan 0.000 0.510 282 L N 1.151 122.382 121.223 0.014 0.000 2.611 282 L HA 0.383 4.720 4.340 -0.004 0.000 0.229 282 L C 1.406 178.284 176.870 0.013 0.000 1.137 282 L CA -0.521 54.328 54.840 0.014 0.000 0.901 282 L CB -0.267 41.803 42.059 0.018 0.000 1.098 282 L HN 0.364 nan 8.230 nan 0.000 0.456 283 G N -0.241 108.567 108.800 0.013 0.000 2.370 283 G HA2 0.140 4.098 3.960 -0.004 0.000 0.272 283 G HA3 0.140 4.098 3.960 -0.004 0.000 0.272 283 G C 0.589 175.493 174.900 0.006 0.000 1.208 283 G CA -0.377 44.729 45.100 0.010 0.000 0.856 283 G HN 0.143 nan 8.290 nan 0.000 0.500 284 K N 0.049 120.451 120.400 0.003 0.000 2.288 284 K HA 0.005 4.323 4.320 -0.004 0.000 0.201 284 K C 1.259 177.859 176.600 -0.000 0.000 1.048 284 K CA 1.278 57.566 56.287 0.001 0.000 0.956 284 K CB 0.090 32.588 32.500 -0.002 0.000 0.746 284 K HN 0.682 nan 8.250 nan 0.000 0.461 285 T N -4.183 110.372 114.554 0.000 0.000 2.883 285 T HA 0.261 4.609 4.350 -0.004 0.000 0.301 285 T C -2.600 172.101 174.700 0.002 0.000 1.158 285 T CA -1.924 60.176 62.100 -0.000 0.000 1.007 285 T CB 2.025 70.891 68.868 -0.003 0.000 1.186 285 T HN -0.334 nan 8.240 nan 0.000 0.499 286 P HA -0.108 nan 4.420 nan 0.000 0.216 286 P C 1.448 178.751 177.300 0.006 0.000 1.150 286 P CA 1.351 64.454 63.100 0.005 0.000 0.837 286 P CB 0.122 31.825 31.700 0.004 0.000 0.786 287 E N 0.959 121.160 120.200 0.003 0.000 2.118 287 E HA -0.244 4.104 4.350 -0.004 0.000 0.195 287 E C 1.669 178.272 176.600 0.005 0.000 0.992 287 E CA 1.684 58.085 56.400 0.003 0.000 0.804 287 E CB -1.016 28.683 29.700 -0.002 0.000 0.741 287 E HN 0.303 nan 8.360 nan 0.000 0.458 288 E N -0.203 119.999 120.200 0.003 0.000 2.204 288 E HA -0.098 4.250 4.350 -0.004 0.000 0.194 288 E C 2.063 178.673 176.600 0.016 0.000 0.989 288 E CA 1.127 57.530 56.400 0.006 0.000 0.824 288 E CB 0.137 29.837 29.700 0.001 0.000 0.756 288 E HN 0.220 nan 8.360 nan 0.000 0.477 289 V N 0.848 120.772 119.914 0.016 0.000 2.407 289 V HA -0.169 3.949 4.120 -0.004 0.000 0.245 289 V C 2.263 178.371 176.094 0.024 0.000 1.041 289 V CA 1.770 64.082 62.300 0.021 0.000 1.040 289 V CB -0.412 31.421 31.823 0.017 0.000 0.671 289 V HN 0.271 nan 8.190 nan 0.000 0.455 290 T N -0.329 114.238 114.554 0.020 0.000 2.684 290 T HA -0.239 4.109 4.350 -0.004 0.000 0.267 290 T C 2.061 176.781 174.700 0.034 0.000 1.036 290 T CA 1.765 63.878 62.100 0.023 0.000 1.148 290 T CB -0.232 68.645 68.868 0.016 0.000 0.863 290 T HN 0.318 nan 8.240 nan 0.000 0.436 291 R N 0.333 120.855 120.500 0.036 0.000 2.082 291 R HA -0.142 4.196 4.340 -0.004 0.000 0.234 291 R C 2.645 178.997 176.300 0.086 0.000 1.136 291 R CA 2.025 58.159 56.100 0.057 0.000 0.935 291 R CB -0.700 29.627 30.300 0.045 0.000 0.842 291 R HN 0.338 nan 8.270 nan 0.000 0.430 292 T N 0.530 115.127 114.554 0.072 0.000 2.607 292 T HA -0.167 4.181 4.350 -0.004 0.000 0.267 292 T C 1.904 176.640 174.700 0.061 0.000 1.049 292 T CA 1.797 63.943 62.100 0.077 0.000 1.162 292 T CB -0.379 68.523 68.868 0.057 0.000 0.863 292 T HN 0.044 nan 8.240 nan 0.000 0.424 293 V N 2.460 122.400 119.914 0.042 0.000 2.255 293 V HA -0.223 3.895 4.120 -0.004 0.000 0.247 293 V C 2.498 178.611 176.094 0.031 0.000 1.051 293 V CA 1.781 64.098 62.300 0.028 0.000 1.018 293 V CB -0.775 31.062 31.823 0.023 0.000 0.641 293 V HN 0.423 nan 8.190 nan 0.000 0.445 294 N N 0.324 119.053 118.700 0.049 0.000 2.061 294 N HA -0.187 4.551 4.740 -0.004 0.000 0.193 294 N C 2.100 177.665 175.510 0.091 0.000 1.030 294 N CA 2.244 55.331 53.050 0.062 0.000 0.856 294 N CB -0.804 37.724 38.487 0.068 0.000 1.023 294 N HN 0.659 nan 8.380 nan 0.000 0.424 295 T N -0.894 113.744 114.554 0.139 0.000 2.951 295 T HA 0.104 4.452 4.350 -0.004 0.000 0.268 295 T C 1.868 176.552 174.700 -0.028 0.000 1.073 295 T CA 1.230 63.427 62.100 0.162 0.000 1.134 295 T CB -0.189 68.867 68.868 0.314 0.000 0.884 295 T HN 0.184 nan 8.240 nan 0.000 0.479 296 A N 1.127 123.927 122.820 -0.034 0.000 1.858 296 A HA 0.051 4.369 4.320 -0.004 0.000 0.216 296 A C 2.641 180.150 177.584 -0.124 0.000 1.190 296 A CA 1.875 53.842 52.037 -0.117 0.000 0.617 296 A CB -1.228 17.730 19.000 -0.070 0.000 0.827 296 A HN 0.432 nan 8.150 nan 0.000 0.443 297 V N 0.069 119.948 119.914 -0.059 0.000 2.324 297 V HA -0.322 3.796 4.120 -0.004 0.000 0.250 297 V C 3.050 179.103 176.094 -0.068 0.000 1.060 297 V CA 2.157 64.428 62.300 -0.048 0.000 1.042 297 V CB -1.321 30.494 31.823 -0.013 0.000 0.650 297 V HN 0.640 nan 8.190 nan 0.000 0.450 298 A N -0.585 122.199 122.820 -0.060 0.000 1.972 298 A HA -0.153 4.165 4.320 -0.004 0.000 0.219 298 A C 2.189 179.659 177.584 -0.190 0.000 1.169 298 A CA 1.779 53.767 52.037 -0.081 0.000 0.635 298 A CB -0.484 18.513 19.000 -0.006 0.000 0.810 298 A HN 0.539 nan 8.150 nan 0.000 0.446 299 L N -1.112 119.947 121.223 -0.273 0.000 2.156 299 L HA -0.091 4.247 4.340 -0.004 0.000 0.208 299 L C 2.673 179.355 176.870 -0.314 0.000 1.095 299 L CA 1.427 56.044 54.840 -0.372 0.000 0.770 299 L CB -0.538 41.160 42.059 -0.602 0.000 0.914 299 L HN 0.318 nan 8.230 nan 0.000 0.439 300 T N 0.124 114.539 114.554 -0.231 0.000 2.770 300 T HA -0.094 4.254 4.350 -0.004 0.000 0.263 300 T C 1.967 176.627 174.700 -0.067 0.000 1.039 300 T CA 1.022 63.035 62.100 -0.144 0.000 1.142 300 T CB -0.181 68.662 68.868 -0.041 0.000 0.868 300 T HN 0.162 nan 8.240 nan 0.000 0.435 301 L N 0.968 122.167 121.223 -0.040 0.000 2.079 301 L HA -0.134 4.204 4.340 -0.004 0.000 0.210 301 L C 2.865 179.679 176.870 -0.095 0.000 1.081 301 L CA 1.062 55.900 54.840 -0.004 0.000 0.752 301 L CB -0.653 41.392 42.059 -0.024 0.000 0.896 301 L HN 0.292 nan 8.230 nan 0.000 0.433 302 S N -0.827 114.770 115.700 -0.170 0.000 2.368 302 S HA -0.216 4.252 4.470 -0.004 0.000 0.225 302 S C 2.175 176.607 174.600 -0.280 0.000 1.030 302 S CA 1.513 59.581 58.200 -0.221 0.000 0.999 302 S CB -0.298 62.774 63.200 -0.214 0.000 0.844 302 S HN 0.517 nan 8.310 nan 0.000 0.459 303 C N 0.632 119.716 119.300 -0.360 0.000 2.411 303 C HA -0.005 4.453 4.460 -0.004 0.000 0.279 303 C C 1.530 176.177 174.990 -0.572 0.000 1.288 303 C CA 0.443 59.154 59.018 -0.511 0.000 1.764 303 C CB -1.671 25.574 27.740 -0.824 0.000 1.974 303 C HN 0.633 nan 8.230 nan 0.000 0.498 304 F N 0.395 120.255 119.950 -0.149 0.000 2.819 304 F HA 0.417 4.941 4.527 -0.005 0.000 0.294 304 F C 1.578 177.266 175.800 -0.186 0.000 1.166 304 F CA 0.499 58.402 58.000 -0.161 0.000 1.374 304 F CB -0.572 38.182 39.000 -0.411 0.000 0.956 304 F HN 0.322 nan 8.300 nan 0.000 0.509 305 G N -0.630 107.718 108.800 -0.753 0.000 2.278 305 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.210 305 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.210 305 G C 0.402 174.988 174.900 -0.523 0.000 1.000 305 G CA -0.209 44.265 45.100 -1.044 0.000 0.635 305 G HN 0.222 nan 8.290 nan 0.000 0.495 306 T N 2.693 117.074 114.554 -0.289 0.000 2.829 306 T HA 0.460 4.808 4.350 -0.004 0.000 0.293 306 T C 0.269 174.859 174.700 -0.183 0.000 0.970 306 T CA 0.569 62.563 62.100 -0.177 0.000 1.168 306 T CB 1.337 70.144 68.868 -0.103 0.000 0.911 306 T HN 0.432 nan 8.240 nan 0.000 0.535 307 K N 2.046 122.367 120.400 -0.132 0.000 2.221 307 K HA 0.405 4.723 4.320 -0.004 0.000 0.243 307 K C 1.108 177.684 176.600 -0.040 0.000 0.968 307 K CA -0.998 55.238 56.287 -0.086 0.000 0.846 307 K CB 1.666 34.128 32.500 -0.063 0.000 1.141 307 K HN 0.390 nan 8.250 nan 0.000 0.434 308 R N 0.993 121.485 120.500 -0.014 0.000 2.240 308 R HA -0.084 4.254 4.340 -0.004 0.000 0.203 308 R C 1.350 177.657 176.300 0.012 0.000 1.011 308 R CA 0.943 57.048 56.100 0.009 0.000 1.007 308 R CB 0.204 30.521 30.300 0.030 0.000 0.911 308 R HN 0.689 nan 8.270 nan 0.000 0.468 309 E N -0.091 120.116 120.200 0.011 0.000 2.435 309 E HA 0.109 4.456 4.350 -0.004 0.000 0.195 309 E C 0.546 177.151 176.600 0.008 0.000 1.029 309 E CA 0.411 56.820 56.400 0.015 0.000 0.865 309 E CB 0.342 30.056 29.700 0.024 0.000 0.833 309 E HN 0.174 nan 8.360 nan 0.000 0.510 310 G N 0.055 108.854 108.800 -0.002 0.000 2.497 310 G HA2 -0.067 3.890 3.960 -0.004 0.000 0.686 310 G HA3 -0.067 3.890 3.960 -0.004 0.000 0.686 310 G C -1.566 173.326 174.900 -0.012 0.000 1.288 310 G CA -0.564 44.531 45.100 -0.007 0.000 0.899 310 G HN 0.226 nan 8.290 nan 0.000 0.608 311 N N 0.136 118.826 118.700 -0.015 0.000 2.324 311 N HA 0.649 5.387 4.740 -0.004 0.000 0.285 311 N C -0.777 174.734 175.510 0.003 0.000 1.076 311 N CA -0.912 52.118 53.050 -0.035 0.000 0.864 311 N CB 1.746 40.205 38.487 -0.046 0.000 1.632 311 N HN 0.877 nan 8.380 nan 0.000 0.478 312 H N -0.605 118.451 119.070 -0.023 0.000 2.771 312 H HA 0.440 4.994 4.556 -0.003 0.000 0.361 312 H C -1.119 174.280 175.328 0.119 0.000 1.108 312 H CA -0.849 55.194 56.048 -0.008 0.000 1.201 312 H CB 1.414 31.108 29.762 -0.112 0.000 1.681 312 H HN 0.311 nan 8.280 nan 0.000 0.534 313 K N 3.874 124.466 120.400 0.320 0.000 2.451 313 K HA 0.138 4.456 4.320 -0.004 0.000 0.280 313 K C -2.330 174.432 176.600 0.271 0.000 1.020 313 K CA -1.165 55.250 56.287 0.213 0.000 1.008 313 K CB 0.369 32.986 32.500 0.196 0.000 0.917 313 K HN 0.438 nan 8.250 nan 0.000 0.478 314 P HA 0.001 nan 4.420 nan 0.000 0.269 314 P C -0.748 176.616 177.300 0.106 0.000 1.215 314 P CA 0.192 63.371 63.100 0.131 0.000 0.780 314 P CB 0.599 32.327 31.700 0.047 0.000 0.898 315 E N -2.303 117.957 120.200 0.100 0.000 3.916 315 E HA -0.171 4.177 4.350 -0.004 0.000 0.331 315 E C -0.478 176.124 176.600 0.002 0.000 0.729 315 E CA 1.146 57.572 56.400 0.043 0.000 1.222 315 E CB -1.891 27.820 29.700 0.019 0.000 1.633 315 E HN 0.463 nan 8.360 nan 0.000 0.437 316 T N 1.146 115.697 114.554 -0.004 0.000 2.744 316 T HA 0.276 4.624 4.350 -0.004 0.000 0.291 316 T C -0.497 174.081 174.700 -0.202 0.000 0.957 316 T CA -0.493 61.499 62.100 -0.180 0.000 1.002 316 T CB 1.162 69.805 68.868 -0.376 0.000 0.919 316 T HN 0.081 nan 8.240 nan 0.000 0.468 317 D N 1.873 122.169 120.400 -0.174 0.000 2.411 317 D HA 0.171 4.809 4.640 -0.004 0.000 0.225 317 D C 0.186 176.406 176.300 -0.135 0.000 1.156 317 D CA -0.398 53.550 54.000 -0.086 0.000 0.874 317 D CB 0.277 41.050 40.800 -0.045 0.000 1.034 317 D HN 0.511 nan 8.370 nan 0.000 0.502 318 Y N 2.442 122.718 120.300 -0.039 0.000 2.680 318 Y HA 0.084 4.636 4.550 0.003 0.000 0.303 318 Y C 0.664 176.547 175.900 -0.027 0.000 1.166 318 Y CA 0.274 58.355 58.100 -0.031 0.000 1.344 318 Y CB -0.015 38.418 38.460 -0.045 0.000 1.002 318 Y HN 0.306 nan 8.280 nan 0.000 0.537 319 L N 0.000 121.267 121.223 0.073 0.000 2.949 319 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 319 L CA 0.000 54.865 54.840 0.041 0.000 0.813 319 L CB 0.000 42.078 42.059 0.031 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502