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 1ta1_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLCGQPV 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 0.000 176.688 176.600 0.147 0.000 0.988 6 K CA 0.000 56.340 56.287 0.089 0.000 0.838 6 K CB 0.000 32.587 32.500 0.145 0.000 1.064 7 P HA 0.371 nan 4.420 nan 0.000 0.274 7 P C -0.575 176.752 177.300 0.045 0.000 1.246 7 P CA -0.678 62.467 63.100 0.074 0.000 0.795 7 P CB 0.586 32.305 31.700 0.032 0.000 1.006 8 I N 1.106 121.650 120.570 -0.044 0.000 2.474 8 I HA 0.384 4.554 4.170 -0.000 0.000 0.294 8 I C 0.163 176.204 176.117 -0.126 0.000 1.005 8 I CA -0.573 60.613 61.300 -0.189 0.000 1.113 8 I CB 1.316 39.019 38.000 -0.496 0.000 1.289 8 I HN 0.423 nan 8.210 nan 0.000 0.436 9 E N 5.242 125.383 120.200 -0.098 0.000 2.255 9 E HA 0.430 4.780 4.350 -0.000 0.000 0.256 9 E C -1.313 175.263 176.600 -0.039 0.000 0.887 9 E CA -0.717 55.656 56.400 -0.046 0.000 0.782 9 E CB 1.553 31.250 29.700 -0.006 0.000 1.214 9 E HN 0.316 nan 8.360 nan 0.000 0.417 10 I N 5.232 125.784 120.570 -0.029 0.000 2.471 10 I HA 0.182 4.352 4.170 -0.000 0.000 0.286 10 I C -0.108 176.025 176.117 0.027 0.000 1.079 10 I CA 0.247 61.541 61.300 -0.010 0.000 1.398 10 I CB 0.660 38.652 38.000 -0.013 0.000 1.403 10 I HN 0.471 nan 8.210 nan 0.000 0.530 11 I N 5.770 126.348 120.570 0.014 0.000 2.410 11 I HA 0.416 4.586 4.170 -0.000 0.000 0.286 11 I C 0.546 176.686 176.117 0.038 0.000 1.009 11 I CA -0.594 60.710 61.300 0.006 0.000 1.111 11 I CB 1.648 39.597 38.000 -0.084 0.000 1.262 11 I HN 0.649 nan 8.210 nan 0.000 0.443 12 G N 4.321 113.156 108.800 0.058 0.000 2.370 12 G HA2 0.532 4.491 3.960 -0.000 0.000 0.272 12 G HA3 0.532 4.491 3.960 -0.000 0.000 0.272 12 G C -0.039 174.930 174.900 0.116 0.000 1.208 12 G CA -0.328 44.817 45.100 0.074 0.000 0.856 12 G HN 0.766 nan 8.290 nan 0.000 0.500 13 A N 4.906 127.842 122.820 0.193 0.000 3.150 13 A HA 0.576 4.896 4.320 -0.000 0.000 0.328 13 A C -2.045 175.801 177.584 0.436 0.000 1.104 13 A CA -1.284 50.980 52.037 0.379 0.000 0.937 13 A CB 0.773 19.951 19.000 0.297 0.000 1.073 13 A HN 0.488 nan 8.150 nan 0.000 0.497 14 P HA 0.160 nan 4.420 nan 0.000 0.252 14 P C -1.018 176.582 177.300 0.500 0.000 1.694 14 P CA 0.462 63.769 63.100 0.345 0.000 1.163 14 P CB -0.538 31.299 31.700 0.228 0.000 1.934 15 F N 2.418 122.466 119.950 0.163 0.000 2.556 15 F HA 0.371 4.898 4.527 -0.000 0.000 0.314 15 F C 0.634 176.429 175.800 -0.009 0.000 1.106 15 F CA -0.482 57.510 58.000 -0.013 0.000 0.911 15 F CB 2.229 41.011 39.000 -0.364 0.000 1.190 15 F HN 0.077 nan 8.300 nan 0.000 0.448 16 S N 2.013 117.391 115.700 -0.537 0.000 2.787 16 S HA 0.169 4.639 4.470 -0.000 0.000 0.255 16 S C 1.009 175.319 174.600 -0.483 0.000 1.051 16 S CA -0.380 57.611 58.200 -0.349 0.000 1.124 16 S CB 0.105 63.206 63.200 -0.165 0.000 1.104 16 S HN 0.537 nan 8.310 nan 0.000 0.623 17 K N 2.280 122.070 120.400 -1.016 0.000 2.442 17 K HA 0.182 4.501 4.320 -0.000 0.000 0.198 17 K C 1.822 178.277 176.600 -0.242 0.000 1.044 17 K CA 0.987 56.900 56.287 -0.624 0.000 0.948 17 K CB -0.906 31.152 32.500 -0.737 0.000 0.762 17 K HN 0.565 nan 8.250 nan 0.000 0.472 18 G N 0.227 108.930 108.800 -0.162 0.000 2.559 18 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.216 18 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.216 18 G C 0.169 175.079 174.900 0.017 0.000 1.126 18 G CA 0.352 45.481 45.100 0.049 0.000 0.778 18 G HN 0.436 nan 8.290 nan 0.000 0.543 19 Q N -1.122 118.657 119.800 -0.035 0.000 2.544 19 Q HA 0.403 4.743 4.340 -0.000 0.000 0.291 19 Q C -2.422 173.557 176.000 -0.036 0.000 1.068 19 Q CA -1.926 53.865 55.803 -0.020 0.000 0.785 19 Q CB 1.891 30.623 28.738 -0.010 0.000 1.481 19 Q HN -0.070 nan 8.270 nan 0.000 0.430 20 P HA -0.084 nan 4.420 nan 0.000 0.218 20 P C -0.203 177.082 177.300 -0.025 0.000 1.152 20 P CA 0.944 64.032 63.100 -0.020 0.000 0.826 20 P CB 0.398 32.092 31.700 -0.010 0.000 0.790 21 R N 0.055 120.542 120.500 -0.022 0.000 2.726 21 R HA 0.519 4.859 4.340 -0.000 0.000 0.272 21 R C 0.978 177.259 176.300 -0.032 0.000 1.097 21 R CA -0.051 56.038 56.100 -0.019 0.000 1.198 21 R CB 0.044 30.338 30.300 -0.009 0.000 1.114 21 R HN 0.084 nan 8.270 nan 0.000 0.550 22 G N -1.984 106.801 108.800 -0.025 0.000 2.568 22 G HA2 0.509 4.468 3.960 -0.000 0.000 0.313 22 G HA3 0.509 4.468 3.960 -0.000 0.000 0.313 22 G C 0.238 175.129 174.900 -0.015 0.000 1.227 22 G CA -0.229 44.852 45.100 -0.032 0.000 0.979 22 G HN 0.649 nan 8.290 nan 0.000 0.486 23 G N -1.920 106.873 108.800 -0.010 0.000 2.436 23 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.204 23 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.204 23 G C 1.381 176.289 174.900 0.014 0.000 1.026 23 G CA 0.854 45.957 45.100 0.005 0.000 0.658 23 G HN 1.389 nan 8.290 nan 0.000 0.499 24 V N 3.338 123.259 119.914 0.011 0.000 2.720 24 V HA -0.100 4.020 4.120 -0.000 0.000 0.256 24 V C 2.686 178.808 176.094 0.046 0.000 1.082 24 V CA 2.524 64.841 62.300 0.027 0.000 1.101 24 V CB -0.487 31.351 31.823 0.026 0.000 0.693 24 V HN 0.757 nan 8.190 nan 0.000 0.479 25 E N 1.603 121.828 120.200 0.042 0.000 2.338 25 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 25 E C 1.678 178.326 176.600 0.080 0.000 1.007 25 E CA 1.081 57.532 56.400 0.085 0.000 0.849 25 E CB -0.309 29.441 29.700 0.084 0.000 0.774 25 E HN 0.608 nan 8.360 nan 0.000 0.506 26 K N 0.566 120.998 120.400 0.053 0.000 2.459 26 K HA 0.095 4.415 4.320 -0.000 0.000 0.193 26 K C 1.961 178.588 176.600 0.045 0.000 1.030 26 K CA 0.452 56.767 56.287 0.045 0.000 1.026 26 K CB 0.030 32.549 32.500 0.032 0.000 0.809 26 K HN 0.256 nan 8.250 nan 0.000 0.504 27 G N 2.885 111.716 108.800 0.051 0.000 2.491 27 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 27 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 27 G C -1.041 173.885 174.900 0.044 0.000 1.180 27 G CA 0.679 45.806 45.100 0.046 0.000 0.774 27 G HN 0.212 nan 8.290 nan 0.000 0.562 28 P HA -0.068 nan 4.420 nan 0.000 0.215 28 P C 2.212 179.534 177.300 0.037 0.000 1.153 28 P CA 2.106 65.236 63.100 0.051 0.000 0.853 28 P CB -0.166 31.577 31.700 0.071 0.000 0.788 29 A N -0.121 122.721 122.820 0.038 0.000 1.902 29 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 29 A C 2.324 179.921 177.584 0.022 0.000 1.181 29 A CA 2.093 54.147 52.037 0.027 0.000 0.623 29 A CB -1.621 17.396 19.000 0.028 0.000 0.818 29 A HN 0.191 nan 8.150 nan 0.000 0.443 30 A N -0.271 122.563 122.820 0.024 0.000 1.902 30 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 30 A C 2.160 179.754 177.584 0.017 0.000 1.181 30 A CA 1.487 53.536 52.037 0.020 0.000 0.623 30 A CB -0.570 18.444 19.000 0.022 0.000 0.818 30 A HN 0.475 nan 8.150 nan 0.000 0.443 31 L N -1.267 119.967 121.223 0.017 0.000 2.093 31 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 31 L C 2.862 179.738 176.870 0.009 0.000 1.085 31 L CA 1.163 56.011 54.840 0.012 0.000 0.755 31 L CB -0.464 41.602 42.059 0.011 0.000 0.904 31 L HN 0.335 nan 8.230 nan 0.000 0.435 32 R N 0.222 120.729 120.500 0.011 0.000 2.092 32 R HA -0.164 4.176 4.340 -0.000 0.000 0.231 32 R C 2.267 178.571 176.300 0.006 0.000 1.119 32 R CA 1.015 57.119 56.100 0.007 0.000 0.970 32 R CB -0.214 30.091 30.300 0.008 0.000 0.864 32 R HN 0.069 nan 8.270 nan 0.000 0.440 33 K N 1.201 121.606 120.400 0.008 0.000 2.211 33 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 33 K C 1.346 177.950 176.600 0.006 0.000 1.047 33 K CA 1.514 57.805 56.287 0.007 0.000 0.935 33 K CB -0.070 32.436 32.500 0.009 0.000 0.728 33 K HN 0.151 nan 8.250 nan 0.000 0.452 34 A N -0.492 122.333 122.820 0.007 0.000 2.302 34 A HA 0.366 4.685 4.320 -0.000 0.000 0.219 34 A C 1.127 178.714 177.584 0.005 0.000 1.243 34 A CA 0.393 52.434 52.037 0.007 0.000 0.856 34 A CB -0.667 18.338 19.000 0.009 0.000 0.893 34 A HN 0.476 nan 8.150 nan 0.000 0.491 35 G N -0.828 107.974 108.800 0.003 0.000 2.176 35 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 35 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 35 G C 0.737 175.637 174.900 -0.001 0.000 1.024 35 G CA 0.570 45.670 45.100 0.001 0.000 0.755 35 G HN 0.925 nan 8.290 nan 0.000 0.507 36 L N 0.290 121.512 121.223 -0.001 0.000 1.990 36 L HA -0.071 4.269 4.340 -0.000 0.000 0.213 36 L C 2.840 179.704 176.870 -0.011 0.000 1.072 36 L CA 2.999 57.837 54.840 -0.003 0.000 0.755 36 L CB -0.859 41.199 42.059 -0.002 0.000 0.889 36 L HN 0.323 nan 8.230 nan 0.000 0.432 37 V N -0.129 119.777 119.914 -0.013 0.000 2.233 37 V HA -0.320 3.799 4.120 -0.000 0.000 0.247 37 V C 2.618 178.700 176.094 -0.021 0.000 1.050 37 V CA 2.083 64.369 62.300 -0.023 0.000 1.010 37 V CB -0.854 30.958 31.823 -0.019 0.000 0.637 37 V HN 0.459 nan 8.190 nan 0.000 0.444 38 E N 0.293 120.485 120.200 -0.012 0.000 2.085 38 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 38 E C 2.177 178.774 176.600 -0.006 0.000 0.994 38 E CA 1.357 57.752 56.400 -0.008 0.000 0.801 38 E CB -0.368 29.329 29.700 -0.004 0.000 0.743 38 E HN 0.573 nan 8.360 nan 0.000 0.453 39 K N 0.125 120.523 120.400 -0.004 0.000 2.057 39 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 39 K C 2.152 178.752 176.600 -0.000 0.000 1.049 39 K CA 0.932 57.219 56.287 0.001 0.000 0.931 39 K CB -0.219 32.283 32.500 0.003 0.000 0.714 39 K HN 0.106 nan 8.250 nan 0.000 0.440 40 L N 1.143 122.358 121.223 -0.013 0.000 2.131 40 L HA -0.189 4.150 4.340 -0.000 0.000 0.210 40 L C 2.101 178.959 176.870 -0.020 0.000 1.092 40 L CA 1.277 56.100 54.840 -0.029 0.000 0.759 40 L CB -0.237 41.769 42.059 -0.088 0.000 0.903 40 L HN 0.139 nan 8.230 nan 0.000 0.435 41 K N -0.079 120.310 120.400 -0.017 0.000 2.362 41 K HA -0.152 4.167 4.320 -0.000 0.000 0.200 41 K C 1.684 178.290 176.600 0.010 0.000 1.046 41 K CA 0.890 57.173 56.287 -0.006 0.000 0.952 41 K CB 0.008 32.502 32.500 -0.010 0.000 0.753 41 K HN 0.407 nan 8.250 nan 0.000 0.466 42 E N 0.589 120.797 120.200 0.013 0.000 2.427 42 E HA -0.067 4.282 4.350 -0.000 0.000 0.196 42 E C 0.856 177.474 176.600 0.031 0.000 1.028 42 E CA 0.604 57.016 56.400 0.021 0.000 0.864 42 E CB 0.114 29.826 29.700 0.019 0.000 0.813 42 E HN 0.348 nan 8.360 nan 0.000 0.514 43 T N -0.834 113.748 114.554 0.048 0.000 2.770 43 T HA 0.024 4.374 4.350 -0.000 0.000 0.281 43 T C 1.127 175.879 174.700 0.086 0.000 0.981 43 T CA -0.477 61.675 62.100 0.086 0.000 0.955 43 T CB 1.108 70.076 68.868 0.166 0.000 1.060 43 T HN 0.131 nan 8.240 nan 0.000 0.531 44 E N -0.981 119.270 120.200 0.086 0.000 2.516 44 E HA -0.012 4.337 4.350 -0.000 0.000 0.199 44 E C -0.544 175.979 176.600 -0.128 0.000 1.069 44 E CA 0.227 56.604 56.400 -0.038 0.000 0.876 44 E CB -0.403 29.235 29.700 -0.103 0.000 0.843 44 E HN 0.661 nan 8.360 nan 0.000 0.530 45 Y N 1.282 121.577 120.300 -0.008 0.000 2.335 45 Y HA 0.211 4.761 4.550 -0.000 0.000 0.323 45 Y C 0.663 176.519 175.900 -0.073 0.000 1.224 45 Y CA -1.182 56.891 58.100 -0.045 0.000 1.241 45 Y CB 0.723 39.112 38.460 -0.118 0.000 1.235 45 Y HN -0.069 nan 8.280 nan 0.000 0.492 46 N N 1.426 120.173 118.700 0.079 0.000 2.444 46 N HA 0.293 5.033 4.740 -0.000 0.000 0.271 46 N C -1.593 173.916 175.510 -0.001 0.000 1.069 46 N CA 0.046 53.109 53.050 0.021 0.000 0.965 46 N CB 0.982 39.474 38.487 0.009 0.000 1.092 46 N HN 0.366 nan 8.380 nan 0.000 0.476 47 V N 3.970 123.867 119.914 -0.028 0.000 2.495 47 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 47 V C 0.289 176.357 176.094 -0.043 0.000 1.031 47 V CA -0.822 61.440 62.300 -0.063 0.000 0.871 47 V CB 1.807 33.580 31.823 -0.083 0.000 0.988 47 V HN 0.567 nan 8.190 nan 0.000 0.432 48 R N 2.065 122.539 120.500 -0.043 0.000 2.621 48 R HA 0.451 4.791 4.340 -0.000 0.000 0.292 48 R C -1.668 174.624 176.300 -0.014 0.000 0.969 48 R CA -0.631 55.456 56.100 -0.022 0.000 0.887 48 R CB 1.888 32.183 30.300 -0.007 0.000 1.180 48 R HN 0.778 nan 8.270 nan 0.000 0.450 49 D N 1.900 122.295 120.400 -0.008 0.000 2.392 49 D HA 0.062 4.702 4.640 -0.000 0.000 0.228 49 D C 0.503 176.817 176.300 0.024 0.000 1.074 49 D CA -0.114 53.890 54.000 0.007 0.000 0.838 49 D CB 0.888 41.683 40.800 -0.009 0.000 1.067 49 D HN 0.624 nan 8.370 nan 0.000 0.511 50 H N 3.732 122.781 119.070 -0.036 0.000 2.524 50 H HA 0.102 4.658 4.556 -0.000 0.000 0.282 50 H C 0.829 176.132 175.328 -0.042 0.000 1.016 50 H CA 1.446 57.472 56.048 -0.037 0.000 1.270 50 H CB 0.318 30.059 29.762 -0.035 0.000 1.394 50 H HN 0.682 nan 8.280 nan 0.000 0.568 51 G N 0.841 109.678 108.800 0.061 0.000 2.660 51 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.247 51 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.247 51 G C -1.367 173.578 174.900 0.076 0.000 1.328 51 G CA -0.138 44.972 45.100 0.018 0.000 0.884 51 G HN 0.388 nan 8.290 nan 0.000 0.531 52 D N 0.535 120.946 120.400 0.018 0.000 2.198 52 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 52 D C 1.089 177.339 176.300 -0.083 0.000 1.079 52 D CA -0.277 53.720 54.000 -0.005 0.000 0.854 52 D CB 1.300 42.096 40.800 -0.006 0.000 1.148 52 D HN 0.515 nan 8.370 nan 0.000 0.456 53 L N 0.999 122.107 121.223 -0.191 0.000 2.467 53 L HA 0.299 4.639 4.340 -0.000 0.000 0.270 53 L C 0.712 177.208 176.870 -0.624 0.000 1.205 53 L CA -0.405 54.181 54.840 -0.423 0.000 0.828 53 L CB 0.413 42.068 42.059 -0.673 0.000 1.101 53 L HN 0.343 nan 8.230 nan 0.000 0.479 54 A N 3.044 125.563 122.820 -0.501 0.000 2.249 54 A HA 0.610 4.930 4.320 -0.000 0.000 0.314 54 A C -0.925 176.434 177.584 -0.375 0.000 1.290 54 A CA -0.392 51.440 52.037 -0.342 0.000 0.893 54 A CB 0.000 18.908 19.000 -0.154 0.000 1.165 54 A HN 0.425 nan 8.150 nan 0.000 0.530 55 F N 2.891 122.867 119.950 0.044 0.000 2.371 55 F HA 0.363 4.890 4.527 -0.000 0.000 0.363 55 F C 0.702 176.538 175.800 0.060 0.000 1.122 55 F CA -0.929 57.096 58.000 0.042 0.000 1.129 55 F CB 1.517 40.591 39.000 0.123 0.000 1.173 55 F HN 0.434 nan 8.300 nan 0.000 0.489 56 V N 0.676 120.709 119.914 0.198 0.000 2.446 56 V HA 0.184 4.304 4.120 -0.000 0.000 0.276 56 V C 0.249 176.429 176.094 0.144 0.000 1.030 56 V CA -0.671 61.704 62.300 0.125 0.000 1.033 56 V CB 0.520 32.381 31.823 0.063 0.000 0.993 56 V HN 0.581 nan 8.190 nan 0.000 0.477 57 D N 4.060 124.543 120.400 0.139 0.000 2.383 57 D HA 0.156 4.795 4.640 -0.000 0.000 0.252 57 D C -0.039 176.315 176.300 0.091 0.000 1.166 57 D CA 0.041 54.120 54.000 0.132 0.000 0.879 57 D CB 1.773 42.639 40.800 0.109 0.000 1.164 57 D HN 0.546 nan 8.370 nan 0.000 0.462 58 V N 7.613 127.580 119.914 0.089 0.000 2.397 58 V HA 0.109 4.229 4.120 -0.000 0.000 0.262 58 V C -1.565 174.567 176.094 0.062 0.000 1.047 58 V CA -1.144 61.195 62.300 0.065 0.000 1.003 58 V CB 0.432 32.292 31.823 0.062 0.000 1.037 58 V HN 0.490 nan 8.190 nan 0.000 0.480 59 P HA -0.010 nan 4.420 nan 0.000 0.267 59 P C 0.294 177.623 177.300 0.048 0.000 1.200 59 P CA 0.133 63.261 63.100 0.047 0.000 0.772 59 P CB 0.245 31.968 31.700 0.039 0.000 0.855 60 N N 0.340 119.068 118.700 0.047 0.000 2.725 60 N HA -0.211 4.528 4.740 -0.000 0.000 0.251 60 N C -0.571 174.975 175.510 0.061 0.000 1.031 60 N CA 0.630 53.710 53.050 0.049 0.000 0.720 60 N CB -1.566 36.948 38.487 0.044 0.000 0.930 60 N HN 0.406 nan 8.380 nan 0.000 0.543 61 D N 0.249 120.689 120.400 0.067 0.000 2.551 61 D HA 0.155 4.795 4.640 -0.000 0.000 0.223 61 D C -0.490 175.865 176.300 0.092 0.000 1.144 61 D CA 0.063 54.114 54.000 0.084 0.000 1.025 61 D CB -0.219 40.634 40.800 0.089 0.000 1.085 61 D HN 0.303 nan 8.370 nan 0.000 0.506 62 S N 2.883 118.639 115.700 0.094 0.000 2.568 62 S HA 0.170 4.639 4.470 -0.000 0.000 0.282 62 S C -2.151 172.527 174.600 0.130 0.000 1.338 62 S CA -0.898 57.360 58.200 0.097 0.000 1.045 62 S CB 0.673 63.929 63.200 0.093 0.000 0.873 62 S HN 0.402 nan 8.310 nan 0.000 0.516 63 P HA 0.139 nan 4.420 nan 0.000 0.268 63 P C -0.786 176.619 177.300 0.176 0.000 1.204 63 P CA -0.233 62.944 63.100 0.129 0.000 0.768 63 P CB 0.220 31.962 31.700 0.070 0.000 0.842 64 F N 4.590 124.585 119.950 0.076 0.000 2.334 64 F HA 0.201 4.728 4.527 -0.000 0.000 0.365 64 F C 1.157 176.992 175.800 0.059 0.000 1.124 64 F CA 0.232 58.279 58.000 0.079 0.000 1.166 64 F CB -0.396 38.671 39.000 0.111 0.000 1.355 64 F HN 0.526 nan 8.300 nan 0.000 0.532 65 Q N 2.780 122.332 119.800 -0.413 0.000 1.823 65 Q HA -0.385 3.954 4.340 -0.000 0.000 0.353 65 Q C 1.138 177.051 176.000 -0.145 0.000 0.724 65 Q CA 2.179 57.770 55.803 -0.354 0.000 0.937 65 Q CB -1.433 26.985 28.738 -0.532 0.000 2.739 65 Q HN 0.769 nan 8.270 nan 0.000 0.718 66 I N 0.720 121.225 120.570 -0.107 0.000 3.035 66 I HA 0.056 4.226 4.170 -0.000 0.000 0.271 66 I C 0.363 176.491 176.117 0.019 0.000 1.190 66 I CA 0.223 61.502 61.300 -0.036 0.000 1.472 66 I CB 0.729 38.706 38.000 -0.038 0.000 1.116 66 I HN 0.187 nan 8.210 nan 0.000 0.443 67 V N 3.915 123.869 119.914 0.067 0.000 2.509 67 V HA -0.070 4.050 4.120 -0.000 0.000 0.297 67 V C 0.173 176.353 176.094 0.142 0.000 1.014 67 V CA 0.426 62.805 62.300 0.133 0.000 1.127 67 V CB -0.165 31.807 31.823 0.247 0.000 0.925 67 V HN 0.221 nan 8.190 nan 0.000 0.480 68 K N 4.666 125.131 120.400 0.108 0.000 2.143 68 K HA 0.348 4.668 4.320 -0.000 0.000 0.272 68 K C 0.575 177.251 176.600 0.126 0.000 1.001 68 K CA -0.675 55.671 56.287 0.099 0.000 0.915 68 K CB 0.450 32.984 32.500 0.057 0.000 1.047 68 K HN 0.682 nan 8.250 nan 0.000 0.458 69 N N 1.325 120.099 118.700 0.123 0.000 2.716 69 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 69 N C -1.774 173.858 175.510 0.204 0.000 1.033 69 N CA 0.511 53.643 53.050 0.137 0.000 0.727 69 N CB -1.006 37.539 38.487 0.097 0.000 0.950 69 N HN 0.587 nan 8.380 nan 0.000 0.541 70 P HA -0.203 nan 4.420 nan 0.000 0.216 70 P C 1.282 178.757 177.300 0.292 0.000 1.153 70 P CA 1.440 64.762 63.100 0.369 0.000 0.858 70 P CB 0.107 32.016 31.700 0.347 0.000 0.789 71 R N -0.173 120.428 120.500 0.169 0.000 2.090 71 R HA 0.010 4.350 4.340 -0.000 0.000 0.228 71 R C 2.735 179.055 176.300 0.032 0.000 1.110 71 R CA 1.465 57.609 56.100 0.074 0.000 0.973 71 R CB -0.789 29.557 30.300 0.077 0.000 0.869 71 R HN 0.204 nan 8.270 nan 0.000 0.440 72 S N 0.463 116.226 115.700 0.104 0.000 2.383 72 S HA -0.071 4.398 4.470 -0.000 0.000 0.227 72 S C 2.107 176.802 174.600 0.158 0.000 1.026 72 S CA 1.065 59.355 58.200 0.149 0.000 0.981 72 S CB -0.036 63.296 63.200 0.220 0.000 0.818 72 S HN 0.060 nan 8.310 nan 0.000 0.472 73 V N 1.588 121.631 119.914 0.214 0.000 2.453 73 V HA -0.066 4.054 4.120 -0.000 0.000 0.247 73 V C 2.595 178.542 176.094 -0.245 0.000 1.048 73 V CA 1.804 64.209 62.300 0.175 0.000 1.049 73 V CB -1.381 30.676 31.823 0.390 0.000 0.672 73 V HN 0.573 nan 8.190 nan 0.000 0.457 74 G N -0.242 108.221 108.800 -0.562 0.000 2.408 74 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.217 74 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.217 74 G C 1.609 176.300 174.900 -0.348 0.000 1.150 74 G CA 1.067 45.524 45.100 -1.071 0.000 0.776 74 G HN 0.436 nan 8.290 nan 0.000 0.542 75 K N 1.092 121.324 120.400 -0.279 0.000 2.001 75 K HA 0.196 4.515 4.320 -0.000 0.000 0.208 75 K C 2.766 179.184 176.600 -0.303 0.000 1.048 75 K CA 1.440 57.581 56.287 -0.243 0.000 0.932 75 K CB -0.774 31.651 32.500 -0.126 0.000 0.715 75 K HN 0.130 nan 8.250 nan 0.000 0.437 76 A N 1.231 123.792 122.820 -0.433 0.000 1.917 76 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 76 A C 1.994 179.305 177.584 -0.455 0.000 1.182 76 A CA 2.050 53.684 52.037 -0.672 0.000 0.633 76 A CB -0.765 16.974 19.000 -2.101 0.000 0.819 76 A HN 0.435 nan 8.150 nan 0.000 0.448 77 N N -0.729 117.737 118.700 -0.390 0.000 2.188 77 N HA -0.148 4.591 4.740 -0.000 0.000 0.184 77 N C 1.818 177.170 175.510 -0.263 0.000 1.018 77 N CA 1.408 54.392 53.050 -0.110 0.000 0.858 77 N CB -0.218 38.374 38.487 0.176 0.000 0.989 77 N HN 0.799 nan 8.380 nan 0.000 0.426 78 E N 1.176 120.937 120.200 -0.732 0.000 2.106 78 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 78 E C 1.943 178.105 176.600 -0.729 0.000 0.984 78 E CA 0.899 56.339 56.400 -1.602 0.000 0.806 78 E CB 0.055 28.697 29.700 -1.763 0.000 0.750 78 E HN 0.325 nan 8.360 nan 0.000 0.458 79 Q N 0.160 119.719 119.800 -0.401 0.000 2.079 79 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 79 Q C 2.346 178.269 176.000 -0.128 0.000 0.974 79 Q CA 1.187 56.868 55.803 -0.203 0.000 0.840 79 Q CB -0.073 28.625 28.738 -0.068 0.000 0.898 79 Q HN 0.356 nan 8.270 nan 0.000 0.430 80 L N 0.788 121.976 121.223 -0.059 0.000 2.046 80 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 80 L C 2.210 179.060 176.870 -0.032 0.000 1.077 80 L CA 2.208 57.046 54.840 -0.003 0.000 0.747 80 L CB -0.947 41.153 42.059 0.068 0.000 0.896 80 L HN 0.237 nan 8.230 nan 0.000 0.432 81 A N -0.373 122.410 122.820 -0.061 0.000 1.908 81 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 81 A C 2.463 180.026 177.584 -0.035 0.000 1.181 81 A CA 2.067 54.105 52.037 0.001 0.000 0.627 81 A CB -1.197 17.815 19.000 0.019 0.000 0.818 81 A HN 0.605 nan 8.150 nan 0.000 0.445 82 A N -0.680 122.072 122.820 -0.113 0.000 1.873 82 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 82 A C 2.249 179.795 177.584 -0.064 0.000 1.186 82 A CA 1.729 53.715 52.037 -0.085 0.000 0.616 82 A CB -0.990 17.940 19.000 -0.117 0.000 0.823 82 A HN 0.389 nan 8.150 nan 0.000 0.442 83 V N -0.259 119.600 119.914 -0.092 0.000 2.255 83 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 83 V C 2.594 178.620 176.094 -0.113 0.000 1.051 83 V CA 2.127 64.344 62.300 -0.139 0.000 1.018 83 V CB -0.881 30.783 31.823 -0.266 0.000 0.641 83 V HN 0.367 nan 8.190 nan 0.000 0.445 84 V N 0.279 120.151 119.914 -0.071 0.000 2.332 84 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 84 V C 2.708 178.805 176.094 0.005 0.000 1.055 84 V CA 2.034 64.319 62.300 -0.025 0.000 1.038 84 V CB -1.206 30.641 31.823 0.041 0.000 0.651 84 V HN 0.572 nan 8.190 nan 0.000 0.450 85 A N -0.217 122.617 122.820 0.023 0.000 1.908 85 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 85 A C 2.189 179.783 177.584 0.017 0.000 1.181 85 A CA 2.177 54.237 52.037 0.039 0.000 0.627 85 A CB -0.495 18.528 19.000 0.038 0.000 0.818 85 A HN 0.566 nan 8.150 nan 0.000 0.445 86 E N -0.100 120.099 120.200 -0.001 0.000 2.031 86 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 86 E C 2.256 178.860 176.600 0.007 0.000 0.994 86 E CA 2.387 58.788 56.400 0.001 0.000 0.800 86 E CB -0.526 29.173 29.700 -0.002 0.000 0.752 86 E HN 0.690 nan 8.360 nan 0.000 0.447 87 T N -1.356 113.195 114.554 -0.004 0.000 2.788 87 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 87 T C 1.783 176.493 174.700 0.017 0.000 1.044 87 T CA 1.090 63.192 62.100 0.004 0.000 1.139 87 T CB -0.248 68.609 68.868 -0.018 0.000 0.867 87 T HN 0.038 nan 8.240 nan 0.000 0.454 88 Q N 1.054 120.866 119.800 0.020 0.000 2.124 88 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 88 Q C 2.329 178.367 176.000 0.064 0.000 0.977 88 Q CA 1.337 57.178 55.803 0.063 0.000 0.850 88 Q CB -0.363 28.428 28.738 0.089 0.000 0.901 88 Q HN 0.645 nan 8.270 nan 0.000 0.429 89 K N 0.665 121.080 120.400 0.026 0.000 2.057 89 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 89 K C 1.260 177.874 176.600 0.024 0.000 1.049 89 K CA 0.960 57.252 56.287 0.009 0.000 0.931 89 K CB 0.132 32.634 32.500 0.003 0.000 0.714 89 K HN 0.123 nan 8.250 nan 0.000 0.440 90 N N 0.088 118.805 118.700 0.029 0.000 2.571 90 N HA -0.036 4.703 4.740 -0.000 0.000 0.189 90 N C 0.595 176.132 175.510 0.044 0.000 1.154 90 N CA 1.151 54.219 53.050 0.031 0.000 0.907 90 N CB 0.466 38.969 38.487 0.026 0.000 0.977 90 N HN 0.453 nan 8.380 nan 0.000 0.449 91 G N 0.840 109.680 108.800 0.066 0.000 2.182 91 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 91 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 91 G C 0.222 175.171 174.900 0.082 0.000 1.042 91 G CA 0.746 45.901 45.100 0.092 0.000 0.775 91 G HN 0.546 nan 8.290 nan 0.000 0.501 92 T N -1.807 112.786 114.554 0.066 0.000 2.940 92 T HA 0.757 5.107 4.350 -0.000 0.000 0.288 92 T C 0.356 175.080 174.700 0.039 0.000 1.033 92 T CA -1.058 61.072 62.100 0.050 0.000 1.033 92 T CB 1.999 70.882 68.868 0.025 0.000 1.079 92 T HN 0.529 nan 8.240 nan 0.000 0.496 93 I N 3.290 123.882 120.570 0.036 0.000 2.352 93 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 93 I C 0.872 176.981 176.117 -0.014 0.000 1.036 93 I CA -0.611 60.706 61.300 0.028 0.000 1.336 93 I CB 1.313 39.384 38.000 0.119 0.000 1.407 93 I HN 0.845 nan 8.210 nan 0.000 0.497 94 S N 6.025 121.694 115.700 -0.051 0.000 2.537 94 S HA 0.583 5.053 4.470 -0.000 0.000 0.275 94 S C -0.460 174.138 174.600 -0.003 0.000 1.272 94 S CA -0.705 57.469 58.200 -0.043 0.000 1.050 94 S CB 1.730 64.892 63.200 -0.063 0.000 0.961 94 S HN 0.340 nan 8.310 nan 0.000 0.496 95 V N 3.808 123.727 119.914 0.008 0.000 2.380 95 V HA 0.311 4.431 4.120 -0.000 0.000 0.286 95 V C -0.451 175.660 176.094 0.028 0.000 1.015 95 V CA -0.735 61.590 62.300 0.041 0.000 0.834 95 V CB 1.425 33.288 31.823 0.065 0.000 1.009 95 V HN 0.865 nan 8.190 nan 0.000 0.428 96 V N 6.647 126.585 119.914 0.040 0.000 2.432 96 V HA 0.384 4.504 4.120 -0.000 0.000 0.275 96 V C 0.095 176.219 176.094 0.051 0.000 1.043 96 V CA -0.337 61.996 62.300 0.055 0.000 0.925 96 V CB 1.496 33.374 31.823 0.091 0.000 0.985 96 V HN 0.614 nan 8.190 nan 0.000 0.466 97 L N 5.165 126.422 121.223 0.056 0.000 2.257 97 L HA 0.528 4.868 4.340 -0.000 0.000 0.290 97 L C 1.015 177.931 176.870 0.076 0.000 1.044 97 L CA -0.284 54.586 54.840 0.050 0.000 0.810 97 L CB 0.984 43.070 42.059 0.045 0.000 1.193 97 L HN 0.744 nan 8.230 nan 0.000 0.425 98 G N 2.169 111.003 108.800 0.057 0.000 2.406 98 G HA2 0.366 4.326 3.960 -0.000 0.000 0.251 98 G HA3 0.366 4.326 3.960 -0.000 0.000 0.251 98 G C 0.760 175.714 174.900 0.090 0.000 1.271 98 G CA 0.125 45.272 45.100 0.077 0.000 0.859 98 G HN 0.763 nan 8.290 nan 0.000 0.540 99 G N 1.866 110.745 108.800 0.132 0.000 2.050 99 G HA2 0.124 4.083 3.960 -0.000 0.000 0.870 99 G HA3 0.124 4.083 3.960 -0.000 0.000 0.870 99 G C 0.410 175.374 174.900 0.106 0.000 1.259 99 G CA 0.599 45.773 45.100 0.124 0.000 1.276 99 G HN 1.011 nan 8.290 nan 0.000 0.686 100 D N -3.401 117.073 120.400 0.124 0.000 2.344 100 D HA 0.100 4.740 4.640 -0.000 0.000 0.244 100 D C 0.992 177.419 176.300 0.213 0.000 1.134 100 D CA -0.275 53.808 54.000 0.138 0.000 0.930 100 D CB 0.490 41.358 40.800 0.113 0.000 1.175 100 D HN 0.522 nan 8.370 nan 0.000 0.437 101 H N -0.455 118.701 119.070 0.143 0.000 2.557 101 H HA -0.119 4.436 4.556 -0.000 0.000 0.287 101 H C 1.635 177.096 175.328 0.222 0.000 1.043 101 H CA 0.687 56.841 56.048 0.176 0.000 1.226 101 H CB 0.367 30.266 29.762 0.228 0.000 1.361 101 H HN 0.531 nan 8.280 nan 0.000 0.592 102 S N -0.337 115.553 115.700 0.316 0.000 2.447 102 S HA -0.134 4.336 4.470 -0.000 0.000 0.233 102 S C 1.883 176.619 174.600 0.227 0.000 1.006 102 S CA 0.562 58.907 58.200 0.240 0.000 0.957 102 S CB -0.050 63.280 63.200 0.216 0.000 0.773 102 S HN 0.298 nan 8.310 nan 0.000 0.507 103 M N 1.633 121.372 119.600 0.231 0.000 2.632 103 M HA 0.239 4.719 4.480 -0.000 0.000 0.256 103 M C 2.215 178.646 176.300 0.218 0.000 1.080 103 M CA 0.561 55.959 55.300 0.162 0.000 1.084 103 M CB -1.831 30.854 32.600 0.141 0.000 1.439 103 M HN 0.580 nan 8.290 nan 0.000 0.509 104 A N 0.163 123.164 122.820 0.302 0.000 2.066 104 A HA -0.048 4.271 4.320 -0.000 0.000 0.218 104 A C 2.227 179.970 177.584 0.265 0.000 1.157 104 A CA 0.737 52.966 52.037 0.320 0.000 0.670 104 A CB -0.568 18.677 19.000 0.408 0.000 0.804 104 A HN 0.439 nan 8.150 nan 0.000 0.453 105 I N -0.330 120.386 120.570 0.243 0.000 2.113 105 I HA -0.229 3.941 4.170 -0.000 0.000 0.238 105 I C 2.736 179.014 176.117 0.268 0.000 1.070 105 I CA 1.439 62.867 61.300 0.214 0.000 1.332 105 I CB -0.686 37.421 38.000 0.178 0.000 1.044 105 I HN 0.388 nan 8.210 nan 0.000 0.402 106 G N -0.648 108.336 108.800 0.307 0.000 2.408 106 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.217 106 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.217 106 G C 1.770 176.810 174.900 0.232 0.000 1.150 106 G CA 0.970 46.272 45.100 0.337 0.000 0.776 106 G HN 0.383 nan 8.290 nan 0.000 0.542 107 S N 0.221 116.045 115.700 0.207 0.000 2.348 107 S HA -0.050 4.420 4.470 -0.000 0.000 0.221 107 S C 2.401 177.127 174.600 0.211 0.000 1.033 107 S CA 1.131 59.464 58.200 0.222 0.000 1.010 107 S CB -0.284 63.079 63.200 0.272 0.000 0.891 107 S HN 0.341 nan 8.310 nan 0.000 0.442 108 I N 0.921 121.540 120.570 0.082 0.000 2.353 108 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 108 I C 2.589 178.748 176.117 0.069 0.000 1.119 108 I CA 0.900 62.131 61.300 -0.115 0.000 1.417 108 I CB -0.455 37.447 38.000 -0.164 0.000 1.078 108 I HN 0.292 nan 8.210 nan 0.000 0.421 109 S N 0.885 116.675 115.700 0.151 0.000 2.356 109 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 109 S C 2.119 176.846 174.600 0.211 0.000 1.032 109 S CA 1.538 59.854 58.200 0.194 0.000 1.005 109 S CB -0.680 62.706 63.200 0.310 0.000 0.867 109 S HN 0.633 nan 8.310 nan 0.000 0.449 110 G N 0.066 108.998 108.800 0.219 0.000 2.408 110 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 110 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 110 G C 1.129 176.160 174.900 0.217 0.000 1.150 110 G CA 0.943 46.151 45.100 0.179 0.000 0.776 110 G HN 0.661 nan 8.290 nan 0.000 0.542 111 H N 0.466 119.617 119.070 0.134 0.000 2.321 111 H HA 0.053 4.609 4.556 -0.000 0.000 0.300 111 H C 2.811 178.235 175.328 0.159 0.000 1.087 111 H CA 0.902 57.057 56.048 0.180 0.000 1.319 111 H CB 0.103 30.010 29.762 0.241 0.000 1.379 111 H HN 0.339 nan 8.280 nan 0.000 0.501 112 A N 1.009 123.950 122.820 0.202 0.000 2.019 112 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 112 A C 2.318 179.961 177.584 0.098 0.000 1.164 112 A CA 1.245 53.340 52.037 0.097 0.000 0.644 112 A CB -0.413 18.619 19.000 0.053 0.000 0.805 112 A HN 0.466 nan 8.150 nan 0.000 0.449 113 R N -0.982 119.586 120.500 0.113 0.000 2.152 113 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 113 R C 1.668 177.983 176.300 0.025 0.000 1.117 113 R CA 1.418 57.562 56.100 0.072 0.000 0.981 113 R CB -0.222 30.126 30.300 0.080 0.000 0.870 113 R HN 0.437 nan 8.270 nan 0.000 0.451 114 V N -1.174 118.749 119.914 0.014 0.000 2.795 114 V HA -0.037 4.083 4.120 -0.000 0.000 0.243 114 V C 0.097 175.977 176.094 -0.356 0.000 1.069 114 V CA 0.955 63.155 62.300 -0.168 0.000 1.089 114 V CB -0.023 31.684 31.823 -0.193 0.000 0.756 114 V HN 0.267 nan 8.190 nan 0.000 0.471 115 H N 0.688 119.835 119.070 0.129 0.000 2.348 115 H HA 0.265 4.820 4.556 -0.000 0.000 0.232 115 H C -1.855 173.482 175.328 0.015 0.000 1.419 115 H CA -1.588 54.505 56.048 0.076 0.000 1.416 115 H CB 0.827 30.651 29.762 0.103 0.000 1.510 115 H HN 0.169 nan 8.280 nan 0.000 0.507 116 P HA -0.190 nan 4.420 nan 0.000 0.221 116 P C 0.602 177.924 177.300 0.037 0.000 1.145 116 P CA 1.193 64.320 63.100 0.046 0.000 0.795 116 P CB 0.456 32.175 31.700 0.032 0.000 0.775 117 D N -0.280 120.153 120.400 0.055 0.000 2.325 117 D HA 0.031 4.671 4.640 -0.000 0.000 0.225 117 D C 0.863 177.176 176.300 0.022 0.000 1.096 117 D CA -0.334 53.687 54.000 0.035 0.000 0.844 117 D CB -0.839 39.986 40.800 0.041 0.000 0.925 117 D HN 0.133 nan 8.370 nan 0.000 0.513 118 L N 0.594 121.820 121.223 0.005 0.000 2.473 118 L HA 0.341 4.681 4.340 -0.000 0.000 0.268 118 L C 0.288 177.150 176.870 -0.014 0.000 1.215 118 L CA -1.546 53.269 54.840 -0.042 0.000 0.823 118 L CB 0.246 42.188 42.059 -0.195 0.000 1.099 118 L HN 0.182 nan 8.230 nan 0.000 0.483 119 C N 0.355 119.666 119.300 0.018 0.000 2.595 119 C HA 0.947 5.407 4.460 -0.000 0.000 0.338 119 C C 0.005 175.058 174.990 0.105 0.000 1.219 119 C CA -0.918 58.137 59.018 0.061 0.000 1.811 119 C CB 1.117 28.909 27.740 0.087 0.000 2.313 119 C HN 0.791 nan 8.230 nan 0.000 0.499 120 V N 2.140 122.128 119.914 0.124 0.000 2.540 120 V HA 0.494 4.614 4.120 -0.000 0.000 0.302 120 V C -0.274 175.927 176.094 0.179 0.000 1.035 120 V CA -0.294 62.117 62.300 0.186 0.000 0.873 120 V CB 1.569 33.503 31.823 0.185 0.000 0.992 120 V HN 0.832 nan 8.190 nan 0.000 0.428 121 I N 4.345 125.037 120.570 0.203 0.000 2.354 121 I HA 0.298 4.467 4.170 -0.000 0.000 0.286 121 I C -0.828 175.402 176.117 0.188 0.000 1.007 121 I CA -0.214 61.184 61.300 0.163 0.000 1.167 121 I CB 1.145 39.222 38.000 0.129 0.000 1.320 121 I HN 0.635 nan 8.210 nan 0.000 0.458 122 W N 8.237 129.519 121.300 -0.028 0.000 2.288 122 W HA 0.440 5.099 4.660 -0.000 0.000 0.325 122 W C -1.328 175.212 176.519 0.035 0.000 1.019 122 W CA -0.508 56.845 57.345 0.012 0.000 1.403 122 W CB 1.439 30.836 29.460 -0.105 0.000 1.226 122 W HN 0.084 nan 8.180 nan 0.000 0.391 123 V N 7.095 126.933 119.914 -0.127 0.000 2.368 123 V HA 0.259 4.378 4.120 -0.000 0.000 0.266 123 V C -0.043 175.934 176.094 -0.195 0.000 1.045 123 V CA 0.274 62.380 62.300 -0.325 0.000 0.899 123 V CB 1.025 32.186 31.823 -1.104 0.000 1.006 123 V HN 0.444 nan 8.190 nan 0.000 0.470 124 D N 3.232 123.697 120.400 0.107 0.000 2.683 124 D HA 0.426 5.066 4.640 -0.000 0.000 0.246 124 D C 0.356 176.742 176.300 0.143 0.000 1.238 124 D CA 0.010 54.153 54.000 0.240 0.000 0.759 124 D CB 2.449 43.626 40.800 0.627 0.000 1.349 124 D HN 0.386 nan 8.370 nan 0.000 0.426 125 A N 1.132 123.973 122.820 0.035 0.000 2.123 125 A HA 0.133 4.453 4.320 -0.000 0.000 0.214 125 A C 0.241 177.549 177.584 -0.460 0.000 1.152 125 A CA 1.025 52.915 52.037 -0.246 0.000 0.728 125 A CB -0.309 18.459 19.000 -0.386 0.000 0.814 125 A HN 0.532 nan 8.150 nan 0.000 0.464 126 H N -2.477 116.663 119.070 0.117 0.000 2.670 126 H HA 0.436 4.992 4.556 -0.000 0.000 0.361 126 H C 1.210 176.528 175.328 -0.016 0.000 1.169 126 H CA 0.094 56.168 56.048 0.043 0.000 1.198 126 H CB 1.235 31.052 29.762 0.092 0.000 1.700 126 H HN 0.103 nan 8.280 nan 0.000 0.542 127 T N -2.827 111.644 114.554 -0.137 0.000 3.067 127 T HA -0.018 4.332 4.350 -0.000 0.000 0.257 127 T C 0.154 174.708 174.700 -0.243 0.000 1.105 127 T CA 0.346 62.137 62.100 -0.515 0.000 1.104 127 T CB -0.204 68.242 68.868 -0.703 0.000 0.925 127 T HN 0.658 nan 8.240 nan 0.000 0.498 128 D N 0.305 120.672 120.400 -0.055 0.000 2.737 128 D HA -0.155 4.485 4.640 -0.000 0.000 0.233 128 D C 0.186 176.403 176.300 -0.138 0.000 1.155 128 D CA 0.401 54.377 54.000 -0.040 0.000 0.667 128 D CB -1.643 39.190 40.800 0.054 0.000 1.060 128 D HN 0.579 nan 8.370 nan 0.000 0.427 129 I N -0.799 119.686 120.570 -0.141 0.000 3.927 129 I HA 0.004 4.174 4.170 -0.000 0.000 0.332 129 I C 0.385 176.431 176.117 -0.119 0.000 1.485 129 I CA -0.260 60.960 61.300 -0.134 0.000 1.131 129 I CB 0.138 38.068 38.000 -0.117 0.000 1.092 129 I HN -0.104 nan 8.210 nan 0.000 0.410 130 N N 2.022 120.660 118.700 -0.103 0.000 2.454 130 N HA 0.048 4.787 4.740 -0.000 0.000 0.254 130 N C 0.215 175.609 175.510 -0.193 0.000 1.228 130 N CA 0.549 53.534 53.050 -0.109 0.000 0.900 130 N CB 0.939 39.380 38.487 -0.076 0.000 1.089 130 N HN 0.266 nan 8.380 nan 0.000 0.449 131 T N -1.090 113.318 114.554 -0.243 0.000 2.936 131 T HA 0.384 4.734 4.350 -0.000 0.000 0.282 131 T C -1.935 172.549 174.700 -0.360 0.000 1.003 131 T CA -1.754 60.047 62.100 -0.499 0.000 1.005 131 T CB 1.723 70.335 68.868 -0.426 0.000 1.097 131 T HN 0.127 nan 8.240 nan 0.000 0.532 132 P HA 0.096 nan 4.420 nan 0.000 0.226 132 P C 1.111 178.370 177.300 -0.068 0.000 1.146 132 P CA 0.736 63.746 63.100 -0.151 0.000 0.773 132 P CB -0.024 31.654 31.700 -0.035 0.000 0.772 133 L N -1.983 119.195 121.223 -0.074 0.000 2.408 133 L HA 0.040 4.380 4.340 -0.000 0.000 0.215 133 L C 2.132 178.974 176.870 -0.048 0.000 1.081 133 L CA 1.437 56.258 54.840 -0.033 0.000 0.840 133 L CB -0.858 41.208 42.059 0.011 0.000 1.002 133 L HN 0.084 nan 8.230 nan 0.000 0.468 134 T N -4.204 110.310 114.554 -0.066 0.000 3.051 134 T HA 0.008 4.358 4.350 -0.000 0.000 0.255 134 T C 1.014 175.683 174.700 -0.053 0.000 1.085 134 T CA 0.131 62.197 62.100 -0.056 0.000 1.109 134 T CB -0.641 68.198 68.868 -0.050 0.000 0.921 134 T HN 0.214 nan 8.240 nan 0.000 0.488 135 T N 1.623 116.141 114.554 -0.059 0.000 2.946 135 T HA 0.239 4.589 4.350 -0.000 0.000 0.311 135 T C 1.050 175.729 174.700 -0.034 0.000 1.063 135 T CA -0.245 61.829 62.100 -0.044 0.000 1.139 135 T CB 1.108 69.953 68.868 -0.038 0.000 0.994 135 T HN 0.152 nan 8.240 nan 0.000 0.547 136 S N 1.301 116.984 115.700 -0.028 0.000 2.439 136 S HA 0.107 4.577 4.470 -0.000 0.000 0.224 136 S C 1.198 175.787 174.600 -0.019 0.000 1.029 136 S CA 0.115 58.301 58.200 -0.024 0.000 0.946 136 S CB 0.029 63.217 63.200 -0.020 0.000 0.797 136 S HN 0.971 nan 8.310 nan 0.000 0.504 137 S N 0.432 116.122 115.700 -0.017 0.000 2.501 137 S HA 0.640 5.110 4.470 -0.000 0.000 0.301 137 S C 0.665 175.262 174.600 -0.005 0.000 1.096 137 S CA -0.534 57.660 58.200 -0.010 0.000 1.063 137 S CB 1.617 64.811 63.200 -0.010 0.000 1.042 137 S HN 0.190 nan 8.310 nan 0.000 0.494 138 G N 1.614 110.417 108.800 0.005 0.000 3.155 138 G HA2 0.060 4.020 3.960 -0.000 0.000 0.213 138 G HA3 0.060 4.020 3.960 -0.000 0.000 0.213 138 G C 0.023 174.943 174.900 0.032 0.000 1.196 138 G CA -0.546 44.567 45.100 0.021 0.000 0.846 138 G HN 0.708 nan 8.290 nan 0.000 0.516 139 N N 0.851 119.562 118.700 0.019 0.000 2.438 139 N HA 0.089 4.829 4.740 -0.000 0.000 0.267 139 N C 1.245 176.774 175.510 0.033 0.000 1.222 139 N CA -0.095 52.969 53.050 0.024 0.000 0.930 139 N CB 1.757 40.250 38.487 0.010 0.000 1.083 139 N HN 0.067 nan 8.380 nan 0.000 0.476 140 L N 1.311 122.565 121.223 0.052 0.000 2.376 140 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 140 L C 2.324 179.236 176.870 0.070 0.000 1.133 140 L CA 0.512 55.380 54.840 0.046 0.000 0.816 140 L CB -0.263 41.832 42.059 0.060 0.000 0.933 140 L HN 0.714 nan 8.230 nan 0.000 0.449 141 C N -1.374 117.978 119.300 0.087 0.000 2.419 141 C HA -0.011 4.449 4.460 -0.000 0.000 0.281 141 C C 2.170 177.233 174.990 0.121 0.000 1.336 141 C CA 0.372 59.467 59.018 0.129 0.000 1.770 141 C CB -1.735 26.071 27.740 0.109 0.000 1.929 141 C HN 0.505 nan 8.230 nan 0.000 0.509 142 G N -0.625 108.210 108.800 0.058 0.000 3.434 142 G HA2 0.342 4.302 3.960 -0.000 0.000 0.258 142 G HA3 0.342 4.302 3.960 -0.000 0.000 0.258 142 G C 1.227 176.132 174.900 0.009 0.000 1.128 142 G CA -0.026 45.092 45.100 0.029 0.000 0.792 142 G HN 0.740 nan 8.290 nan 0.000 0.539 143 Q N -0.585 119.234 119.800 0.031 0.000 2.164 143 Q HA 0.098 4.438 4.340 -0.000 0.000 0.226 143 Q C -1.299 174.758 176.000 0.096 0.000 0.813 143 Q CA -0.892 54.928 55.803 0.030 0.000 0.978 143 Q CB 0.906 29.688 28.738 0.073 0.000 1.149 143 Q HN 0.210 nan 8.270 nan 0.000 0.489 144 P HA -0.269 nan 4.420 nan 0.000 0.214 144 P C 1.426 178.767 177.300 0.068 0.000 1.164 144 P CA 1.469 64.639 63.100 0.116 0.000 0.942 144 P CB 0.026 31.857 31.700 0.219 0.000 0.791 145 V N -0.378 119.445 119.914 -0.151 0.000 2.453 145 V HA -0.305 3.815 4.120 -0.000 0.000 0.252 145 V C 2.454 178.507 176.094 -0.068 0.000 1.068 145 V CA 2.186 64.363 62.300 -0.206 0.000 1.070 145 V CB -1.933 29.639 31.823 -0.420 0.000 0.664 145 V HN 0.155 nan 8.190 nan 0.000 0.461 146 A N -0.375 122.409 122.820 -0.060 0.000 1.902 146 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 146 A C 1.966 179.513 177.584 -0.061 0.000 1.181 146 A CA 1.856 53.819 52.037 -0.123 0.000 0.623 146 A CB -0.670 18.124 19.000 -0.344 0.000 0.818 146 A HN 0.497 nan 8.150 nan 0.000 0.443 147 F N -0.411 119.486 119.950 -0.087 0.000 2.558 147 F HA 0.098 4.625 4.527 -0.000 0.000 0.298 147 F C 1.865 177.673 175.800 0.013 0.000 1.119 147 F CA 0.700 58.708 58.000 0.014 0.000 1.451 147 F CB -0.126 38.822 39.000 -0.086 0.000 1.091 147 F HN 0.091 nan 8.300 nan 0.000 0.563 148 L N -0.915 120.404 121.223 0.160 0.000 2.307 148 L HA 0.067 4.407 4.340 -0.000 0.000 0.211 148 L C 0.654 177.546 176.870 0.037 0.000 1.099 148 L CA 0.167 55.057 54.840 0.084 0.000 0.816 148 L CB -0.161 41.938 42.059 0.068 0.000 0.952 148 L HN -0.074 nan 8.230 nan 0.000 0.455 149 L N 0.780 122.016 121.223 0.022 0.000 2.360 149 L HA 0.054 4.394 4.340 -0.000 0.000 0.276 149 L C 1.299 178.170 176.870 0.003 0.000 1.121 149 L CA 0.027 54.869 54.840 0.003 0.000 0.845 149 L CB 1.154 43.208 42.059 -0.009 0.000 1.143 149 L HN 0.101 nan 8.230 nan 0.000 0.452 150 K N 1.889 122.284 120.400 -0.007 0.000 2.057 150 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 150 K C 1.395 177.979 176.600 -0.027 0.000 1.049 150 K CA 1.454 57.729 56.287 -0.019 0.000 0.931 150 K CB 0.104 32.594 32.500 -0.016 0.000 0.714 150 K HN 0.524 nan 8.250 nan 0.000 0.440 151 E N 0.425 120.614 120.200 -0.019 0.000 2.401 151 E HA -0.124 4.225 4.350 -0.000 0.000 0.199 151 E C 0.877 177.465 176.600 -0.020 0.000 1.023 151 E CA 0.628 57.014 56.400 -0.022 0.000 0.859 151 E CB 0.088 29.777 29.700 -0.019 0.000 0.780 151 E HN 0.049 nan 8.360 nan 0.000 0.523 152 L N 0.146 121.365 121.223 -0.007 0.000 2.667 152 L HA 0.153 4.493 4.340 -0.000 0.000 0.232 152 L C 0.473 177.301 176.870 -0.071 0.000 1.138 152 L CA 0.133 54.989 54.840 0.027 0.000 0.921 152 L CB -0.112 42.015 42.059 0.112 0.000 1.180 152 L HN -0.117 nan 8.230 nan 0.000 0.487 153 K N 0.231 120.554 120.400 -0.128 0.000 2.416 153 K HA 0.293 4.613 4.320 -0.000 0.000 0.283 153 K C 1.125 177.546 176.600 -0.298 0.000 1.037 153 K CA 0.911 57.051 56.287 -0.245 0.000 0.995 153 K CB 0.109 32.519 32.500 -0.150 0.000 0.938 153 K HN 0.288 nan 8.250 nan 0.000 0.475 154 G N 3.774 112.283 108.800 -0.485 0.000 2.148 154 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 154 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 154 G C 0.575 175.286 174.900 -0.316 0.000 0.981 154 G CA 0.204 45.080 45.100 -0.374 0.000 0.670 154 G HN 0.659 nan 8.290 nan 0.000 0.528 155 K N -0.603 119.579 120.400 -0.363 0.000 2.404 155 K HA 0.329 4.649 4.320 -0.000 0.000 0.194 155 K C 0.511 177.129 176.600 0.030 0.000 1.023 155 K CA 0.739 56.971 56.287 -0.093 0.000 1.094 155 K CB -0.033 32.498 32.500 0.051 0.000 0.841 155 K HN 0.783 nan 8.250 nan 0.000 0.523 156 F N -0.323 119.565 119.950 -0.102 0.000 2.654 156 F HA 0.505 5.032 4.527 -0.000 0.000 0.308 156 F C -2.856 172.911 175.800 -0.055 0.000 1.108 156 F CA -2.987 54.961 58.000 -0.087 0.000 0.957 156 F CB 0.301 39.211 39.000 -0.149 0.000 1.309 156 F HN -0.256 nan 8.300 nan 0.000 0.446 157 P HA 0.050 nan 4.420 nan 0.000 0.267 157 P C -0.822 176.567 177.300 0.149 0.000 1.200 157 P CA -0.047 63.159 63.100 0.177 0.000 0.772 157 P CB 0.744 32.657 31.700 0.356 0.000 0.855 158 D N 1.328 121.733 120.400 0.009 0.000 2.434 158 D HA 0.078 4.718 4.640 -0.000 0.000 0.252 158 D C 0.210 176.375 176.300 -0.225 0.000 1.185 158 D CA 0.206 54.171 54.000 -0.059 0.000 0.886 158 D CB 0.453 41.217 40.800 -0.060 0.000 1.148 158 D HN 0.035 nan 8.370 nan 0.000 0.483 159 V N 5.190 125.016 119.914 -0.147 0.000 2.498 159 V HA 0.164 4.284 4.120 -0.000 0.000 0.279 159 V C -1.900 174.115 176.094 -0.131 0.000 1.048 159 V CA -1.561 60.493 62.300 -0.410 0.000 0.967 159 V CB 1.161 33.007 31.823 0.038 0.000 0.988 159 V HN 0.379 nan 8.190 nan 0.000 0.473 160 P HA 0.243 nan 4.420 nan 0.000 0.264 160 P C 0.906 178.299 177.300 0.156 0.000 1.193 160 P CA 1.277 64.359 63.100 -0.029 0.000 0.763 160 P CB 0.588 32.270 31.700 -0.030 0.000 0.810 161 G N 1.598 110.466 108.800 0.114 0.000 2.213 161 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.236 161 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.236 161 G C 0.366 175.216 174.900 -0.083 0.000 0.991 161 G CA -0.322 44.786 45.100 0.013 0.000 0.629 161 G HN 0.449 nan 8.290 nan 0.000 0.517 162 F N 1.773 121.766 119.950 0.072 0.000 2.698 162 F HA 0.297 4.823 4.527 -0.000 0.000 0.304 162 F C 2.104 177.755 175.800 -0.249 0.000 1.108 162 F CA 0.594 58.493 58.000 -0.169 0.000 1.263 162 F CB 0.652 39.630 39.000 -0.037 0.000 1.013 162 F HN 0.217 nan 8.300 nan 0.000 0.532 163 S N 0.304 116.055 115.700 0.086 0.000 2.447 163 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 163 S C 1.807 176.441 174.600 0.056 0.000 1.006 163 S CA 0.782 59.019 58.200 0.062 0.000 0.957 163 S CB -0.855 62.399 63.200 0.090 0.000 0.773 163 S HN 0.687 nan 8.310 nan 0.000 0.507 164 W N 1.784 123.121 121.300 0.060 0.000 2.519 164 W HA 0.306 4.966 4.660 -0.000 0.000 0.266 164 W C -0.254 176.309 176.519 0.073 0.000 1.253 164 W CA -0.382 56.987 57.345 0.041 0.000 1.274 164 W CB -0.947 28.513 29.460 0.001 0.000 1.114 164 W HN -0.016 nan 8.180 nan 0.000 0.596 165 V N 3.514 122.976 119.914 -0.754 0.000 2.521 165 V HA 0.120 4.240 4.120 -0.000 0.000 0.286 165 V C 0.246 176.230 176.094 -0.183 0.000 1.034 165 V CA 0.673 62.581 62.300 -0.654 0.000 1.045 165 V CB 0.837 32.254 31.823 -0.677 0.000 0.974 165 V HN -0.022 nan 8.190 nan 0.000 0.480 166 T N 7.276 121.786 114.554 -0.073 0.000 2.791 166 T HA 0.363 4.713 4.350 -0.000 0.000 0.288 166 T C -2.534 172.163 174.700 -0.006 0.000 0.999 166 T CA -1.302 60.787 62.100 -0.018 0.000 0.952 166 T CB 1.447 70.328 68.868 0.022 0.000 0.938 166 T HN 0.424 nan 8.240 nan 0.000 0.444 167 P HA 0.003 nan 4.420 nan 0.000 0.257 167 P C 0.734 178.039 177.300 0.009 0.000 1.162 167 P CA -0.064 63.038 63.100 0.003 0.000 0.762 167 P CB -0.006 31.685 31.700 -0.015 0.000 0.753 168 C N 3.418 122.729 119.300 0.019 0.000 3.019 168 C HA 0.349 4.809 4.460 -0.000 0.000 0.295 168 C C 0.873 175.869 174.990 0.010 0.000 1.256 168 C CA -0.404 58.626 59.018 0.020 0.000 1.706 168 C CB -0.753 27.007 27.740 0.034 0.000 2.153 168 C HN 0.477 nan 8.230 nan 0.000 0.618 169 I N 0.230 120.804 120.570 0.006 0.000 2.569 169 I HA 0.583 4.753 4.170 -0.000 0.000 0.296 169 I C -0.389 175.727 176.117 -0.002 0.000 1.028 169 I CA -0.395 60.905 61.300 0.001 0.000 1.082 169 I CB 1.402 39.401 38.000 -0.002 0.000 1.264 169 I HN 0.078 nan 8.210 nan 0.000 0.429 170 S N 3.100 118.799 115.700 -0.001 0.000 2.632 170 S HA 0.598 5.068 4.470 -0.000 0.000 0.271 170 S C 1.373 175.977 174.600 0.006 0.000 1.260 170 S CA 0.204 58.404 58.200 -0.001 0.000 1.010 170 S CB 1.459 64.658 63.200 -0.002 0.000 0.965 170 S HN 0.945 nan 8.310 nan 0.000 0.534 171 A N 3.315 126.140 122.820 0.008 0.000 2.032 171 A HA -0.075 4.245 4.320 -0.000 0.000 0.221 171 A C 1.833 179.454 177.584 0.063 0.000 1.165 171 A CA 1.693 53.742 52.037 0.020 0.000 0.645 171 A CB -0.611 18.397 19.000 0.014 0.000 0.807 171 A HN 0.774 nan 8.150 nan 0.000 0.453 172 K N 0.353 120.791 120.400 0.064 0.000 2.439 172 K HA 0.004 4.324 4.320 -0.000 0.000 0.197 172 K C 0.381 177.046 176.600 0.108 0.000 1.041 172 K CA 0.927 57.275 56.287 0.101 0.000 0.970 172 K CB 0.044 32.548 32.500 0.008 0.000 0.773 172 K HN 0.484 nan 8.250 nan 0.000 0.479 173 D N -0.471 119.974 120.400 0.076 0.000 2.363 173 D HA 0.105 4.745 4.640 -0.000 0.000 0.214 173 D C -0.093 176.263 176.300 0.094 0.000 1.093 173 D CA 0.042 54.086 54.000 0.073 0.000 0.837 173 D CB 0.611 41.428 40.800 0.029 0.000 0.948 173 D HN 0.164 nan 8.370 nan 0.000 0.507 174 I N 0.599 121.220 120.570 0.085 0.000 2.569 174 I HA 0.328 4.498 4.170 -0.000 0.000 0.296 174 I C -1.435 174.684 176.117 0.003 0.000 1.028 174 I CA -0.772 60.528 61.300 -0.001 0.000 1.082 174 I CB 2.287 40.191 38.000 -0.160 0.000 1.264 174 I HN -0.407 nan 8.210 nan 0.000 0.429 175 V N 7.161 127.066 119.914 -0.014 0.000 2.569 175 V HA 0.383 4.502 4.120 -0.000 0.000 0.301 175 V C -1.161 174.972 176.094 0.065 0.000 1.044 175 V CA -0.473 61.850 62.300 0.040 0.000 0.874 175 V CB 1.681 33.591 31.823 0.145 0.000 1.002 175 V HN 0.530 nan 8.190 nan 0.000 0.424 176 Y N 4.826 125.238 120.300 0.188 0.000 2.320 176 Y HA 0.703 5.253 4.550 -0.000 0.000 0.324 176 Y C 0.300 176.345 175.900 0.242 0.000 1.190 176 Y CA -0.628 57.603 58.100 0.218 0.000 1.215 176 Y CB 1.462 40.008 38.460 0.143 0.000 1.221 176 Y HN 0.413 nan 8.280 nan 0.000 0.486 177 I N 1.249 122.039 120.570 0.366 0.000 2.548 177 I HA 0.454 4.624 4.170 -0.000 0.000 0.287 177 I C 0.363 176.564 176.117 0.141 0.000 1.103 177 I CA -0.498 60.941 61.300 0.232 0.000 1.049 177 I CB 2.102 40.157 38.000 0.093 0.000 1.232 177 I HN 0.800 nan 8.210 nan 0.000 0.429 178 G N 5.060 113.937 108.800 0.128 0.000 2.184 178 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.206 178 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.206 178 G C 0.113 175.032 174.900 0.033 0.000 0.995 178 G CA -0.704 44.437 45.100 0.068 0.000 0.651 178 G HN 0.462 nan 8.290 nan 0.000 0.511 179 L N 0.545 121.786 121.223 0.030 0.000 2.578 179 L HA 0.316 4.656 4.340 -0.000 0.000 0.279 179 L C 1.706 178.524 176.870 -0.086 0.000 1.227 179 L CA 1.396 56.189 54.840 -0.077 0.000 0.900 179 L CB 0.399 42.360 42.059 -0.163 0.000 1.144 179 L HN 0.611 nan 8.230 nan 0.000 0.496 180 R N 0.493 120.910 120.500 -0.138 0.000 2.371 180 R HA 0.128 4.468 4.340 -0.000 0.000 0.261 180 R C -0.684 175.539 176.300 -0.127 0.000 0.768 180 R CA -0.351 55.683 56.100 -0.110 0.000 0.992 180 R CB 0.229 30.485 30.300 -0.073 0.000 1.687 180 R HN 0.521 nan 8.270 nan 0.000 0.463 181 D N 1.395 121.691 120.400 -0.174 0.000 2.586 181 D HA 0.235 4.875 4.640 -0.000 0.000 0.254 181 D C -1.388 174.889 176.300 -0.037 0.000 1.248 181 D CA -0.263 53.677 54.000 -0.101 0.000 0.843 181 D CB 1.618 42.353 40.800 -0.108 0.000 1.332 181 D HN 0.071 nan 8.370 nan 0.000 0.523 182 V N 2.232 122.104 119.914 -0.070 0.000 2.417 182 V HA 0.406 4.525 4.120 -0.000 0.000 0.291 182 V C 0.394 176.467 176.094 -0.035 0.000 1.024 182 V CA -0.977 61.285 62.300 -0.064 0.000 0.861 182 V CB 1.702 33.452 31.823 -0.122 0.000 0.985 182 V HN 0.307 nan 8.190 nan 0.000 0.436 183 D N 5.536 125.928 120.400 -0.013 0.000 2.368 183 D HA 0.158 4.798 4.640 -0.000 0.000 0.240 183 D C -1.467 174.839 176.300 0.009 0.000 1.169 183 D CA -1.426 52.569 54.000 -0.007 0.000 0.906 183 D CB 1.144 41.939 40.800 -0.008 0.000 1.187 183 D HN 0.236 nan 8.370 nan 0.000 0.435 184 P HA -0.122 nan 4.420 nan 0.000 0.214 184 P C 1.416 178.768 177.300 0.086 0.000 1.163 184 P CA 1.665 64.787 63.100 0.038 0.000 0.889 184 P CB 0.102 31.803 31.700 0.001 0.000 0.790 185 G N -0.202 108.621 108.800 0.039 0.000 2.440 185 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 185 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 185 G C 1.472 176.426 174.900 0.090 0.000 1.154 185 G CA 0.767 45.900 45.100 0.054 0.000 0.767 185 G HN 0.297 nan 8.290 nan 0.000 0.552 186 E N -0.659 119.560 120.200 0.031 0.000 2.077 186 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 186 E C 2.175 178.758 176.600 -0.029 0.000 0.989 186 E CA 0.714 57.101 56.400 -0.021 0.000 0.800 186 E CB -0.314 29.348 29.700 -0.064 0.000 0.746 186 E HN 0.568 nan 8.360 nan 0.000 0.452 187 H N -0.348 118.677 119.070 -0.077 0.000 2.387 187 H HA -0.179 4.376 4.556 -0.000 0.000 0.299 187 H C 2.001 177.307 175.328 -0.036 0.000 1.090 187 H CA 1.512 57.497 56.048 -0.104 0.000 1.332 187 H CB 0.009 29.718 29.762 -0.088 0.000 1.386 187 H HN 0.237 nan 8.280 nan 0.000 0.516 188 Y N 1.065 121.321 120.300 -0.072 0.000 2.200 188 Y HA -0.160 4.390 4.550 -0.000 0.000 0.290 188 Y C 2.516 178.346 175.900 -0.118 0.000 1.137 188 Y CA 1.552 59.599 58.100 -0.089 0.000 1.163 188 Y CB -0.496 37.946 38.460 -0.029 0.000 0.988 188 Y HN 0.107 nan 8.280 nan 0.000 0.518 189 I N 0.660 121.192 120.570 -0.062 0.000 2.179 189 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 189 I C 2.509 178.511 176.117 -0.191 0.000 1.088 189 I CA 1.909 63.132 61.300 -0.129 0.000 1.357 189 I CB -0.552 37.432 38.000 -0.027 0.000 1.051 189 I HN 0.389 nan 8.210 nan 0.000 0.409 190 I N -1.051 119.404 120.570 -0.192 0.000 2.286 190 I HA -0.224 3.945 4.170 -0.000 0.000 0.248 190 I C 2.301 178.322 176.117 -0.161 0.000 1.115 190 I CA 1.457 62.666 61.300 -0.152 0.000 1.392 190 I CB -0.523 37.352 38.000 -0.209 0.000 1.065 190 I HN 0.088 nan 8.210 nan 0.000 0.418 191 K N 1.270 121.490 120.400 -0.300 0.000 2.031 191 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 191 K C 2.183 178.637 176.600 -0.243 0.000 1.049 191 K CA 1.776 57.909 56.287 -0.257 0.000 0.939 191 K CB -0.910 31.379 32.500 -0.352 0.000 0.717 191 K HN 0.356 nan 8.250 nan 0.000 0.438 192 T N 1.985 116.313 114.554 -0.377 0.000 2.788 192 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 192 T C 1.599 176.177 174.700 -0.203 0.000 1.044 192 T CA 0.852 62.734 62.100 -0.363 0.000 1.139 192 T CB -0.046 68.439 68.868 -0.638 0.000 0.867 192 T HN -0.058 nan 8.240 nan 0.000 0.454 193 L N 0.345 121.470 121.223 -0.164 0.000 2.554 193 L HA 0.342 4.681 4.340 -0.000 0.000 0.226 193 L C 1.806 178.647 176.870 -0.048 0.000 1.137 193 L CA 0.593 55.382 54.840 -0.086 0.000 0.863 193 L CB -0.967 41.056 42.059 -0.060 0.000 0.985 193 L HN 0.453 nan 8.230 nan 0.000 0.451 194 G N 0.312 109.078 108.800 -0.057 0.000 2.221 194 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.265 194 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.265 194 G C 0.419 175.321 174.900 0.004 0.000 1.041 194 G CA 0.158 45.240 45.100 -0.030 0.000 0.807 194 G HN 0.310 nan 8.290 nan 0.000 0.502 195 I N -0.158 120.431 120.570 0.031 0.000 2.529 195 I HA 0.218 4.387 4.170 -0.000 0.000 0.284 195 I C 0.858 176.992 176.117 0.028 0.000 1.082 195 I CA -0.534 60.813 61.300 0.077 0.000 1.406 195 I CB 0.966 39.061 38.000 0.159 0.000 1.405 195 I HN 0.046 nan 8.210 nan 0.000 0.548 196 K N 7.213 127.538 120.400 -0.124 0.000 2.322 196 K HA 0.274 4.594 4.320 -0.000 0.000 0.283 196 K C -1.208 175.270 176.600 -0.205 0.000 1.042 196 K CA 0.129 56.142 56.287 -0.457 0.000 0.958 196 K CB 0.368 32.241 32.500 -1.045 0.000 0.984 196 K HN 0.422 nan 8.250 nan 0.000 0.473 197 Y N 1.009 121.092 120.300 -0.361 0.000 2.609 197 Y HA 0.602 5.151 4.550 -0.000 0.000 0.336 197 Y C -1.563 174.041 175.900 -0.493 0.000 1.129 197 Y CA -1.641 56.346 58.100 -0.189 0.000 1.040 197 Y CB 0.949 39.398 38.460 -0.018 0.000 1.310 197 Y HN 0.312 nan 8.280 nan 0.000 0.460 198 F N 2.306 122.390 119.950 0.224 0.000 2.552 198 F HA 0.511 5.038 4.527 -0.000 0.000 0.369 198 F C 0.369 176.275 175.800 0.176 0.000 1.112 198 F CA -0.688 57.388 58.000 0.127 0.000 1.129 198 F CB 1.469 40.485 39.000 0.027 0.000 1.360 198 F HN 0.726 nan 8.300 nan 0.000 0.473 199 S N 2.201 118.094 115.700 0.322 0.000 2.617 199 S HA 0.183 4.652 4.470 -0.000 0.000 0.259 199 S C 1.527 176.211 174.600 0.140 0.000 1.301 199 S CA -0.776 57.523 58.200 0.164 0.000 0.984 199 S CB 0.771 64.019 63.200 0.081 0.000 0.954 199 S HN 0.488 nan 8.310 nan 0.000 0.572 200 M N 1.394 121.041 119.600 0.077 0.000 2.195 200 M HA -0.094 4.386 4.480 -0.000 0.000 0.260 200 M C 2.491 178.833 176.300 0.070 0.000 1.066 200 M CA 2.199 57.539 55.300 0.067 0.000 1.089 200 M CB -2.481 30.142 32.600 0.038 0.000 1.377 200 M HN 1.041 nan 8.290 nan 0.000 0.411 201 T N -1.850 112.745 114.554 0.068 0.000 2.867 201 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 201 T C 1.615 176.364 174.700 0.081 0.000 1.057 201 T CA 1.457 63.594 62.100 0.061 0.000 1.136 201 T CB -0.025 68.873 68.868 0.049 0.000 0.874 201 T HN 0.235 nan 8.240 nan 0.000 0.466 202 E N 0.814 121.087 120.200 0.122 0.000 2.107 202 E HA 0.070 4.419 4.350 -0.000 0.000 0.191 202 E C 2.360 179.056 176.600 0.158 0.000 0.982 202 E CA 0.669 57.162 56.400 0.156 0.000 0.809 202 E CB -0.599 29.238 29.700 0.228 0.000 0.756 202 E HN 0.414 nan 8.360 nan 0.000 0.459 203 V N 1.583 121.581 119.914 0.139 0.000 2.343 203 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 203 V C 1.486 177.605 176.094 0.041 0.000 1.051 203 V CA 1.939 64.284 62.300 0.075 0.000 1.036 203 V CB -0.439 31.422 31.823 0.064 0.000 0.654 203 V HN 0.216 nan 8.190 nan 0.000 0.451 204 D N -0.135 120.293 120.400 0.047 0.000 2.144 204 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 204 D C 2.167 178.483 176.300 0.026 0.000 0.984 204 D CA 1.410 55.429 54.000 0.031 0.000 0.834 204 D CB -0.132 40.687 40.800 0.032 0.000 0.955 204 D HN 0.452 nan 8.370 nan 0.000 0.465 205 K N 0.375 120.797 120.400 0.038 0.000 2.031 205 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 205 K C 2.102 178.719 176.600 0.028 0.000 1.049 205 K CA 0.680 56.986 56.287 0.033 0.000 0.939 205 K CB 0.049 32.575 32.500 0.042 0.000 0.717 205 K HN 0.102 nan 8.250 nan 0.000 0.438 206 L N -0.297 120.948 121.223 0.037 0.000 2.298 206 L HA 0.234 4.574 4.340 -0.000 0.000 0.209 206 L C 0.767 177.625 176.870 -0.020 0.000 1.084 206 L CA 0.277 55.129 54.840 0.020 0.000 0.816 206 L CB -0.042 42.046 42.059 0.047 0.000 0.967 206 L HN 0.473 nan 8.230 nan 0.000 0.460 207 G N 0.301 109.082 108.800 -0.032 0.000 2.788 207 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 207 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 207 G C -0.001 174.828 174.900 -0.118 0.000 1.147 207 G CA -0.305 44.751 45.100 -0.075 0.000 0.755 207 G HN -0.012 nan 8.290 nan 0.000 0.634 208 I N 2.217 122.693 120.570 -0.157 0.000 2.423 208 I HA 0.019 4.189 4.170 -0.000 0.000 0.254 208 I C 2.518 178.516 176.117 -0.198 0.000 1.151 208 I CA 3.107 64.304 61.300 -0.172 0.000 1.421 208 I CB -0.526 37.375 38.000 -0.164 0.000 1.079 208 I HN 0.914 nan 8.210 nan 0.000 0.431 209 G N -0.156 108.464 108.800 -0.299 0.000 2.433 209 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.216 209 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.216 209 G C 1.726 176.594 174.900 -0.054 0.000 1.186 209 G CA 0.959 45.952 45.100 -0.178 0.000 0.779 209 G HN 0.316 nan 8.290 nan 0.000 0.543 210 K N 0.353 120.702 120.400 -0.086 0.000 2.097 210 K HA 0.025 4.345 4.320 -0.000 0.000 0.206 210 K C 2.486 178.985 176.600 -0.168 0.000 1.049 210 K CA 1.038 57.283 56.287 -0.070 0.000 0.933 210 K CB -0.666 31.811 32.500 -0.037 0.000 0.717 210 K HN 0.176 nan 8.250 nan 0.000 0.442 211 V N 0.722 120.469 119.914 -0.278 0.000 2.255 211 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 211 V C 2.326 177.993 176.094 -0.711 0.000 1.051 211 V CA 1.870 63.767 62.300 -0.671 0.000 1.018 211 V CB -0.450 31.015 31.823 -0.597 0.000 0.641 211 V HN 0.344 nan 8.190 nan 0.000 0.445 212 M N -0.616 118.729 119.600 -0.426 0.000 2.159 212 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 212 M C 2.124 178.120 176.300 -0.507 0.000 1.063 212 M CA 1.489 56.460 55.300 -0.549 0.000 1.110 212 M CB -1.316 31.109 32.600 -0.291 0.000 1.374 212 M HN 0.488 nan 8.290 nan 0.000 0.411 213 E N 0.431 120.523 120.200 -0.179 0.000 2.085 213 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 213 E C 1.814 178.413 176.600 -0.002 0.000 0.994 213 E CA 1.429 57.828 56.400 -0.003 0.000 0.801 213 E CB 0.145 29.860 29.700 0.026 0.000 0.743 213 E HN 0.565 nan 8.360 nan 0.000 0.453 214 E N -0.765 119.384 120.200 -0.085 0.000 2.112 214 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 214 E C 2.190 178.857 176.600 0.111 0.000 0.979 214 E CA 1.419 57.852 56.400 0.055 0.000 0.814 214 E CB 0.048 29.850 29.700 0.171 0.000 0.762 214 E HN 0.409 nan 8.360 nan 0.000 0.460 215 T N -0.840 113.642 114.554 -0.121 0.000 2.821 215 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 215 T C 1.628 176.416 174.700 0.148 0.000 1.046 215 T CA 0.776 62.887 62.100 0.017 0.000 1.139 215 T CB -0.312 68.424 68.868 -0.221 0.000 0.871 215 T HN -0.034 nan 8.240 nan 0.000 0.454 216 F N 1.779 121.778 119.950 0.082 0.000 2.206 216 F HA 0.199 4.725 4.527 -0.000 0.000 0.298 216 F C 3.115 178.966 175.800 0.084 0.000 1.090 216 F CA 0.247 58.288 58.000 0.067 0.000 1.323 216 F CB -1.284 37.730 39.000 0.024 0.000 1.028 216 F HN 0.290 nan 8.300 nan 0.000 0.492 217 S N -0.940 114.930 115.700 0.283 0.000 2.382 217 S HA -0.260 4.210 4.470 -0.000 0.000 0.228 217 S C 2.122 176.838 174.600 0.194 0.000 1.027 217 S CA 1.069 59.387 58.200 0.195 0.000 0.991 217 S CB -0.661 62.637 63.200 0.163 0.000 0.823 217 S HN 0.441 nan 8.310 nan 0.000 0.469 218 Y N 1.350 121.719 120.300 0.116 0.000 2.184 218 Y HA 0.165 4.715 4.550 -0.000 0.000 0.290 218 Y C 1.828 177.779 175.900 0.086 0.000 1.129 218 Y CA 1.607 59.762 58.100 0.092 0.000 1.144 218 Y CB -0.150 38.374 38.460 0.107 0.000 0.995 218 Y HN 0.239 nan 8.280 nan 0.000 0.513 219 L N -0.670 120.696 121.223 0.239 0.000 2.307 219 L HA -0.005 4.335 4.340 -0.000 0.000 0.211 219 L C 1.432 178.341 176.870 0.066 0.000 1.099 219 L CA 0.561 55.478 54.840 0.129 0.000 0.816 219 L CB -0.030 42.177 42.059 0.246 0.000 0.952 219 L HN 0.245 nan 8.230 nan 0.000 0.455 220 L N -1.634 119.649 121.223 0.099 0.000 2.817 220 L HA 0.269 4.609 4.340 -0.000 0.000 0.248 220 L C 2.335 179.218 176.870 0.021 0.000 1.133 220 L CA 0.167 55.034 54.840 0.045 0.000 0.935 220 L CB -0.132 41.947 42.059 0.033 0.000 1.266 220 L HN 0.115 nan 8.230 nan 0.000 0.535 221 G N 0.650 109.469 108.800 0.031 0.000 2.476 221 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 221 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 221 G C 1.711 176.607 174.900 -0.007 0.000 1.164 221 G CA 0.783 45.894 45.100 0.018 0.000 0.768 221 G HN 0.225 nan 8.290 nan 0.000 0.560 222 R N -1.055 119.428 120.500 -0.028 0.000 2.080 222 R HA 0.137 4.477 4.340 -0.000 0.000 0.222 222 R C 0.099 176.384 176.300 -0.024 0.000 1.107 222 R CA 0.769 56.850 56.100 -0.031 0.000 0.980 222 R CB 0.161 30.431 30.300 -0.051 0.000 0.879 222 R HN 0.013 nan 8.270 nan 0.000 0.439 223 K N 0.591 120.976 120.400 -0.025 0.000 2.523 223 K HA 0.240 4.560 4.320 -0.000 0.000 0.257 223 K C -1.570 175.019 176.600 -0.018 0.000 0.932 223 K CA -0.859 55.416 56.287 -0.019 0.000 0.812 223 K CB 2.141 34.631 32.500 -0.017 0.000 1.326 223 K HN -0.211 nan 8.250 nan 0.000 0.433 224 K N 3.016 123.404 120.400 -0.020 0.000 2.276 224 K HA 0.258 4.578 4.320 -0.000 0.000 0.285 224 K C 0.160 176.748 176.600 -0.021 0.000 1.062 224 K CA -0.342 55.927 56.287 -0.030 0.000 0.918 224 K CB 0.662 33.137 32.500 -0.042 0.000 1.055 224 K HN 0.488 nan 8.250 nan 0.000 0.477 225 R N 2.440 122.928 120.500 -0.019 0.000 2.855 225 R HA 0.599 4.939 4.340 -0.000 0.000 0.266 225 R C -2.919 173.364 176.300 -0.028 0.000 1.034 225 R CA -2.448 53.645 56.100 -0.012 0.000 0.944 225 R CB -0.184 30.118 30.300 0.003 0.000 1.219 225 R HN 0.212 nan 8.270 nan 0.000 0.474 226 P HA 0.145 nan 4.420 nan 0.000 0.265 226 P C -0.487 176.805 177.300 -0.012 0.000 1.193 226 P CA 0.216 63.271 63.100 -0.075 0.000 0.765 226 P CB 0.366 31.950 31.700 -0.193 0.000 0.823 227 I N 2.761 123.348 120.570 0.028 0.000 2.359 227 I HA 0.251 4.421 4.170 -0.000 0.000 0.294 227 I C 0.372 176.580 176.117 0.151 0.000 0.987 227 I CA -0.536 60.812 61.300 0.080 0.000 1.225 227 I CB 0.966 39.006 38.000 0.067 0.000 1.366 227 I HN 0.420 nan 8.210 nan 0.000 0.466 228 H N 6.454 125.579 119.070 0.092 0.000 2.595 228 H HA 0.463 5.019 4.556 -0.000 0.000 0.313 228 H C -1.282 174.124 175.328 0.130 0.000 1.023 228 H CA -0.727 55.419 56.048 0.164 0.000 1.218 228 H CB 1.273 31.113 29.762 0.131 0.000 1.403 228 H HN 0.428 nan 8.280 nan 0.000 0.477 229 L N 4.686 125.837 121.223 -0.121 0.000 2.265 229 L HA 0.399 4.738 4.340 -0.000 0.000 0.289 229 L C -0.641 176.195 176.870 -0.058 0.000 1.033 229 L CA 0.056 54.887 54.840 -0.015 0.000 0.814 229 L CB 1.267 43.324 42.059 -0.003 0.000 1.203 229 L HN 0.557 nan 8.230 nan 0.000 0.423 230 S N 5.397 121.109 115.700 0.019 0.000 2.474 230 S HA 0.449 4.919 4.470 -0.000 0.000 0.320 230 S C -0.935 173.531 174.600 -0.222 0.000 1.067 230 S CA -0.413 57.729 58.200 -0.096 0.000 1.127 230 S CB -0.163 62.865 63.200 -0.287 0.000 0.971 230 S HN 0.439 nan 8.310 nan 0.000 0.472 231 F N 4.616 124.426 119.950 -0.232 0.000 2.361 231 F HA 0.368 4.895 4.527 -0.000 0.000 0.364 231 F C 0.168 175.816 175.800 -0.255 0.000 1.120 231 F CA -1.330 56.554 58.000 -0.194 0.000 1.102 231 F CB 0.787 39.711 39.000 -0.127 0.000 1.183 231 F HN 0.427 nan 8.300 nan 0.000 0.476 232 D N 4.915 125.302 120.400 -0.021 0.000 2.280 232 D HA 0.075 4.715 4.640 -0.000 0.000 0.243 232 D C 1.086 177.554 176.300 0.281 0.000 1.129 232 D CA 0.072 54.072 54.000 0.001 0.000 0.848 232 D CB 1.856 42.737 40.800 0.135 0.000 1.107 232 D HN 0.436 nan 8.370 nan 0.000 0.471 233 V N 3.717 123.776 119.914 0.242 0.000 2.546 233 V HA -0.280 3.840 4.120 -0.000 0.000 0.254 233 V C 1.671 177.919 176.094 0.257 0.000 1.076 233 V CA 2.316 64.772 62.300 0.260 0.000 1.087 233 V CB -0.448 31.449 31.823 0.123 0.000 0.674 233 V HN 0.679 nan 8.190 nan 0.000 0.470 234 D N -0.340 120.191 120.400 0.220 0.000 2.378 234 D HA 0.005 4.645 4.640 -0.000 0.000 0.227 234 D C 1.885 178.298 176.300 0.187 0.000 1.012 234 D CA 0.973 55.099 54.000 0.210 0.000 0.905 234 D CB -0.418 40.529 40.800 0.244 0.000 0.895 234 D HN 0.350 nan 8.370 nan 0.000 0.532 235 G N 0.061 108.976 108.800 0.191 0.000 2.484 235 G HA2 0.013 3.973 3.960 -0.000 0.000 0.218 235 G HA3 0.013 3.973 3.960 -0.000 0.000 0.218 235 G C 0.782 175.777 174.900 0.159 0.000 1.130 235 G CA 0.028 45.193 45.100 0.109 0.000 0.784 235 G HN 0.279 nan 8.290 nan 0.000 0.543 236 L N 0.564 121.940 121.223 0.256 0.000 2.379 236 L HA 0.260 4.600 4.340 -0.000 0.000 0.269 236 L C 0.197 177.236 176.870 0.282 0.000 1.084 236 L CA -0.858 54.160 54.840 0.297 0.000 0.802 236 L CB 1.104 43.373 42.059 0.350 0.000 1.175 236 L HN 0.085 nan 8.230 nan 0.000 0.448 237 D N 2.265 122.872 120.400 0.345 0.000 2.472 237 D HA -0.001 4.639 4.640 -0.000 0.000 0.237 237 D C -1.759 174.599 176.300 0.098 0.000 1.141 237 D CA -1.106 53.007 54.000 0.188 0.000 0.875 237 D CB 1.825 42.702 40.800 0.129 0.000 1.192 237 D HN 0.248 nan 8.370 nan 0.000 0.450 238 P HA -0.137 nan 4.420 nan 0.000 0.220 238 P C 1.363 178.612 177.300 -0.085 0.000 1.144 238 P CA 0.363 63.465 63.100 0.002 0.000 0.800 238 P CB 0.289 31.988 31.700 -0.003 0.000 0.772 239 V N -2.234 117.523 119.914 -0.261 0.000 2.970 239 V HA -0.156 3.964 4.120 -0.000 0.000 0.260 239 V C 1.390 177.188 176.094 -0.493 0.000 1.100 239 V CA 1.671 63.700 62.300 -0.452 0.000 1.122 239 V CB -0.852 30.556 31.823 -0.691 0.000 0.721 239 V HN 0.004 nan 8.190 nan 0.000 0.483 240 F N -0.215 119.774 119.950 0.065 0.000 2.553 240 F HA 0.192 4.718 4.527 -0.000 0.000 0.282 240 F C 1.489 177.339 175.800 0.083 0.000 1.089 240 F CA 0.776 58.826 58.000 0.084 0.000 1.411 240 F CB -0.246 38.847 39.000 0.155 0.000 1.125 240 F HN 0.161 nan 8.300 nan 0.000 0.610 241 T N -1.411 113.289 114.554 0.245 0.000 3.466 241 T HA 0.275 4.624 4.350 -0.000 0.000 0.297 241 T C -2.028 172.738 174.700 0.110 0.000 1.640 241 T CA -1.648 60.554 62.100 0.169 0.000 1.631 241 T CB 0.808 69.788 68.868 0.187 0.000 0.928 241 T HN -0.112 nan 8.240 nan 0.000 0.688 242 P HA 0.033 nan 4.420 nan 0.000 0.220 242 P C 0.813 178.142 177.300 0.049 0.000 1.148 242 P CA 0.501 63.628 63.100 0.045 0.000 0.803 242 P CB -0.066 31.645 31.700 0.019 0.000 0.782 243 A N 0.880 123.732 122.820 0.052 0.000 3.048 243 A HA 0.386 4.705 4.320 -0.000 0.000 0.264 243 A C 0.190 177.806 177.584 0.055 0.000 1.796 243 A CA 0.176 52.241 52.037 0.046 0.000 1.445 243 A CB -1.298 17.726 19.000 0.040 0.000 1.074 243 A HN 0.269 nan 8.150 nan 0.000 0.621 244 T N -2.591 111.999 114.554 0.060 0.000 2.883 244 T HA 0.552 4.902 4.350 -0.000 0.000 0.301 244 T C 1.191 175.928 174.700 0.061 0.000 1.158 244 T CA -0.072 62.069 62.100 0.069 0.000 1.007 244 T CB 1.504 70.431 68.868 0.099 0.000 1.186 244 T HN 0.355 nan 8.240 nan 0.000 0.499 245 G N 0.522 109.355 108.800 0.056 0.000 2.408 245 G HA2 0.116 4.076 3.960 -0.000 0.000 0.217 245 G HA3 0.116 4.076 3.960 -0.000 0.000 0.217 245 G C 0.477 175.404 174.900 0.046 0.000 1.150 245 G CA 0.486 45.610 45.100 0.040 0.000 0.776 245 G HN 0.764 nan 8.290 nan 0.000 0.542 246 T N 2.759 117.356 114.554 0.073 0.000 3.401 246 T HA 0.388 4.738 4.350 -0.000 0.000 0.341 246 T C -2.740 172.074 174.700 0.191 0.000 1.674 246 T CA -0.994 61.168 62.100 0.103 0.000 1.600 246 T CB 2.096 70.971 68.868 0.011 0.000 0.974 246 T HN 0.098 nan 8.240 nan 0.000 0.672 247 P HA 0.416 nan 4.420 nan 0.000 0.275 247 P C -0.832 176.529 177.300 0.102 0.000 1.228 247 P CA -0.346 62.822 63.100 0.115 0.000 0.786 247 P CB 1.339 33.083 31.700 0.073 0.000 0.927 248 V N 3.172 123.131 119.914 0.076 0.000 2.567 248 V HA 0.133 4.252 4.120 -0.000 0.000 0.298 248 V C 0.708 176.814 176.094 0.021 0.000 1.047 248 V CA -0.986 61.336 62.300 0.038 0.000 0.880 248 V CB 1.717 33.535 31.823 -0.009 0.000 1.009 248 V HN 0.545 nan 8.190 nan 0.000 0.429 249 V N 1.909 121.830 119.914 0.012 0.000 3.332 249 V HA 0.613 4.733 4.120 -0.000 0.000 0.305 249 V C 1.272 177.371 176.094 0.009 0.000 1.114 249 V CA 0.753 63.056 62.300 0.005 0.000 1.194 249 V CB 0.214 32.035 31.823 -0.003 0.000 1.027 249 V HN 2.117 nan 8.190 nan 0.000 0.492 250 G N 1.426 110.235 108.800 0.016 0.000 2.225 250 G HA2 0.018 3.978 3.960 -0.000 0.000 0.264 250 G HA3 0.018 3.978 3.960 -0.000 0.000 0.264 250 G C 0.405 175.333 174.900 0.047 0.000 1.060 250 G CA 0.227 45.343 45.100 0.028 0.000 0.833 250 G HN 1.874 nan 8.290 nan 0.000 0.498 251 G N -1.282 107.564 108.800 0.076 0.000 2.537 251 G HA2 0.692 4.652 3.960 -0.000 0.000 0.297 251 G HA3 0.692 4.652 3.960 -0.000 0.000 0.297 251 G C 0.524 175.517 174.900 0.155 0.000 1.310 251 G CA -1.123 44.041 45.100 0.107 0.000 1.027 251 G HN 0.674 nan 8.290 nan 0.000 0.505 252 L N 0.662 121.977 121.223 0.154 0.000 2.483 252 L HA 0.211 4.550 4.340 -0.000 0.000 0.276 252 L C 1.344 178.348 176.870 0.223 0.000 1.213 252 L CA -0.375 54.553 54.840 0.148 0.000 0.843 252 L CB 0.761 42.891 42.059 0.118 0.000 1.107 252 L HN 0.644 nan 8.230 nan 0.000 0.487 253 S N 1.087 116.876 115.700 0.149 0.000 2.645 253 S HA 0.068 4.537 4.470 -0.000 0.000 0.266 253 S C 0.808 175.206 174.600 -0.336 0.000 1.258 253 S CA -0.492 57.742 58.200 0.057 0.000 0.990 253 S CB 0.567 63.807 63.200 0.068 0.000 0.967 253 S HN 0.575 nan 8.310 nan 0.000 0.556 254 Y N 1.715 121.265 120.300 -1.249 0.000 2.128 254 Y HA -0.177 4.372 4.550 -0.000 0.000 0.284 254 Y C 2.511 178.201 175.900 -0.351 0.000 1.154 254 Y CA 1.993 59.587 58.100 -0.843 0.000 1.149 254 Y CB -0.342 37.515 38.460 -1.006 0.000 0.976 254 Y HN 0.699 nan 8.280 nan 0.000 0.505 255 R N 0.193 120.556 120.500 -0.227 0.000 2.073 255 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 255 R C 2.211 178.460 176.300 -0.085 0.000 1.134 255 R CA 2.008 58.032 56.100 -0.127 0.000 0.952 255 R CB -0.377 29.911 30.300 -0.021 0.000 0.850 255 R HN 0.488 nan 8.270 nan 0.000 0.433 256 E N -0.422 119.745 120.200 -0.054 0.000 2.153 256 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 256 E C 2.063 178.693 176.600 0.050 0.000 0.988 256 E CA 0.977 57.388 56.400 0.019 0.000 0.811 256 E CB -0.140 29.568 29.700 0.013 0.000 0.746 256 E HN 0.511 nan 8.360 nan 0.000 0.466 257 G N 1.354 110.141 108.800 -0.022 0.000 2.433 257 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 257 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 257 G C 1.548 176.419 174.900 -0.048 0.000 1.186 257 G CA 0.441 45.569 45.100 0.045 0.000 0.779 257 G HN 0.102 nan 8.290 nan 0.000 0.543 258 L N -1.036 120.052 121.223 -0.224 0.000 2.201 258 L HA 0.017 4.356 4.340 -0.000 0.000 0.212 258 L C 2.527 179.348 176.870 -0.082 0.000 1.105 258 L CA 0.619 55.327 54.840 -0.220 0.000 0.775 258 L CB -0.309 41.548 42.059 -0.336 0.000 0.913 258 L HN 0.287 nan 8.230 nan 0.000 0.440 259 Y N 0.678 120.916 120.300 -0.103 0.000 2.200 259 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 259 Y C 2.348 178.236 175.900 -0.020 0.000 1.137 259 Y CA 1.351 59.420 58.100 -0.052 0.000 1.163 259 Y CB -0.051 38.378 38.460 -0.052 0.000 0.988 259 Y HN -0.007 nan 8.280 nan 0.000 0.518 260 I N -0.260 120.343 120.570 0.054 0.000 2.127 260 I HA -0.397 3.772 4.170 -0.000 0.000 0.241 260 I C 2.520 178.626 176.117 -0.017 0.000 1.075 260 I CA 2.197 63.508 61.300 0.018 0.000 1.334 260 I CB -0.782 37.276 38.000 0.096 0.000 1.040 260 I HN 0.378 nan 8.210 nan 0.000 0.405 261 T N -1.752 112.795 114.554 -0.011 0.000 2.746 261 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 261 T C 1.648 176.310 174.700 -0.063 0.000 1.039 261 T CA 1.333 63.406 62.100 -0.045 0.000 1.142 261 T CB -0.575 68.226 68.868 -0.113 0.000 0.866 261 T HN 0.405 nan 8.240 nan 0.000 0.444 262 E N 0.892 121.021 120.200 -0.117 0.000 2.085 262 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 262 E C 2.537 179.106 176.600 -0.052 0.000 0.994 262 E CA 1.150 57.494 56.400 -0.095 0.000 0.801 262 E CB -0.078 29.520 29.700 -0.172 0.000 0.743 262 E HN 0.506 nan 8.360 nan 0.000 0.453 263 E N 0.544 120.647 120.200 -0.161 0.000 2.106 263 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 263 E C 2.134 178.818 176.600 0.139 0.000 0.984 263 E CA 0.610 56.993 56.400 -0.028 0.000 0.806 263 E CB -0.058 29.618 29.700 -0.040 0.000 0.750 263 E HN 0.361 nan 8.360 nan 0.000 0.458 264 I N 0.358 121.024 120.570 0.160 0.000 2.252 264 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 264 I C 2.464 178.564 176.117 -0.028 0.000 1.102 264 I CA 0.916 62.296 61.300 0.135 0.000 1.385 264 I CB -0.302 37.765 38.000 0.112 0.000 1.064 264 I HN 0.083 nan 8.210 nan 0.000 0.414 265 Y N 2.303 122.538 120.300 -0.108 0.000 2.128 265 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 265 Y C 2.333 178.188 175.900 -0.074 0.000 1.154 265 Y CA 1.685 59.720 58.100 -0.108 0.000 1.149 265 Y CB -0.320 38.079 38.460 -0.101 0.000 0.976 265 Y HN -0.045 nan 8.280 nan 0.000 0.505 266 K N -0.361 119.888 120.400 -0.252 0.000 2.360 266 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 266 K C 1.980 178.372 176.600 -0.346 0.000 1.046 266 K CA 1.558 57.655 56.287 -0.317 0.000 0.945 266 K CB -0.307 32.142 32.500 -0.086 0.000 0.750 266 K HN 0.613 nan 8.250 nan 0.000 0.464 267 T N -2.853 111.478 114.554 -0.371 0.000 2.951 267 T HA 0.007 4.357 4.350 -0.000 0.000 0.268 267 T C 1.639 176.154 174.700 -0.308 0.000 1.073 267 T CA 0.818 62.675 62.100 -0.404 0.000 1.134 267 T CB -0.220 68.315 68.868 -0.556 0.000 0.884 267 T HN 0.330 nan 8.240 nan 0.000 0.479 268 G N 1.173 109.776 108.800 -0.328 0.000 2.155 268 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 268 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 268 G C 0.539 175.353 174.900 -0.143 0.000 0.983 268 G CA 0.525 45.476 45.100 -0.247 0.000 0.676 268 G HN 0.601 nan 8.290 nan 0.000 0.528 269 L N -0.501 120.631 121.223 -0.152 0.000 2.693 269 L HA 0.434 4.774 4.340 -0.000 0.000 0.235 269 L C 1.161 177.997 176.870 -0.056 0.000 1.127 269 L CA -0.648 54.133 54.840 -0.099 0.000 0.914 269 L CB 0.345 42.334 42.059 -0.118 0.000 1.193 269 L HN 0.253 nan 8.230 nan 0.000 0.502 270 L N -0.415 120.776 121.223 -0.054 0.000 2.513 270 L HA -0.025 4.314 4.340 -0.000 0.000 0.272 270 L C 1.092 177.977 176.870 0.026 0.000 1.187 270 L CA 0.949 55.772 54.840 -0.029 0.000 0.895 270 L CB 1.122 43.120 42.059 -0.102 0.000 1.147 270 L HN -0.010 nan 8.230 nan 0.000 0.483 271 S N 2.381 118.125 115.700 0.074 0.000 2.670 271 S HA 0.475 4.945 4.470 -0.000 0.000 0.241 271 S C 0.370 174.978 174.600 0.014 0.000 1.077 271 S CA 0.314 58.574 58.200 0.099 0.000 0.899 271 S CB 0.139 63.460 63.200 0.201 0.000 0.835 271 S HN 0.874 nan 8.310 nan 0.000 0.481 272 G N 1.105 109.965 108.800 0.099 0.000 2.682 272 G HA2 0.645 4.605 3.960 -0.000 0.000 0.300 272 G HA3 0.645 4.605 3.960 -0.000 0.000 0.300 272 G C -2.041 172.647 174.900 -0.353 0.000 1.391 272 G CA -0.430 44.582 45.100 -0.148 0.000 0.990 272 G HN 0.330 nan 8.290 nan 0.000 0.501 273 L N 1.463 122.541 121.223 -0.241 0.000 2.401 273 L HA 0.582 4.922 4.340 -0.000 0.000 0.266 273 L C -1.458 175.355 176.870 -0.096 0.000 0.991 273 L CA -0.947 53.775 54.840 -0.195 0.000 0.818 273 L CB 2.536 44.551 42.059 -0.074 0.000 1.321 273 L HN 0.408 nan 8.230 nan 0.000 0.413 274 D N 5.419 125.781 120.400 -0.063 0.000 2.505 274 D HA 0.439 5.079 4.640 -0.000 0.000 0.249 274 D C -0.568 175.722 176.300 -0.016 0.000 1.082 274 D CA -0.211 53.791 54.000 0.004 0.000 0.839 274 D CB 2.962 43.793 40.800 0.053 0.000 1.317 274 D HN 0.209 nan 8.370 nan 0.000 0.497 275 I N 3.293 123.849 120.570 -0.023 0.000 2.502 275 I HA 0.230 4.400 4.170 -0.000 0.000 0.276 275 I C -0.214 175.873 176.117 -0.050 0.000 1.057 275 I CA -0.379 60.895 61.300 -0.042 0.000 1.163 275 I CB 0.395 38.364 38.000 -0.051 0.000 1.288 275 I HN 0.163 nan 8.210 nan 0.000 0.479 276 M N 4.137 123.670 119.600 -0.112 0.000 2.762 276 M HA 0.472 4.952 4.480 -0.000 0.000 0.306 276 M C 0.864 177.115 176.300 -0.081 0.000 1.223 276 M CA -0.336 54.877 55.300 -0.146 0.000 0.896 276 M CB 1.036 33.393 32.600 -0.405 0.000 1.684 276 M HN 0.289 nan 8.290 nan 0.000 0.491 277 E N -1.361 118.821 120.200 -0.031 0.000 3.628 277 E HA -0.115 4.235 4.350 -0.000 0.000 0.309 277 E C -0.767 175.857 176.600 0.041 0.000 0.839 277 E CA 0.345 56.759 56.400 0.023 0.000 1.123 277 E CB -2.268 27.459 29.700 0.046 0.000 1.568 277 E HN 0.523 nan 8.360 nan 0.000 0.440 278 V N 2.338 122.272 119.914 0.032 0.000 2.415 278 V HA 0.138 4.257 4.120 -0.000 0.000 0.267 278 V C 0.768 176.884 176.094 0.037 0.000 1.042 278 V CA -0.112 62.210 62.300 0.037 0.000 1.000 278 V CB 0.864 32.704 31.823 0.028 0.000 1.015 278 V HN 0.121 nan 8.190 nan 0.000 0.478 279 N N 7.593 126.316 118.700 0.038 0.000 2.621 279 N HA 0.349 5.089 4.740 -0.000 0.000 0.237 279 N C -1.922 173.605 175.510 0.029 0.000 0.997 279 N CA -2.155 50.915 53.050 0.032 0.000 0.918 279 N CB 2.233 40.738 38.487 0.030 0.000 1.122 279 N HN 0.199 nan 8.380 nan 0.000 0.510 280 P HA -0.093 nan 4.420 nan 0.000 0.221 280 P C 1.025 178.337 177.300 0.020 0.000 1.145 280 P CA 1.340 64.454 63.100 0.023 0.000 0.795 280 P CB 0.190 31.903 31.700 0.023 0.000 0.775 281 T N -4.452 110.113 114.554 0.019 0.000 3.100 281 T HA 0.095 4.445 4.350 -0.000 0.000 0.253 281 T C 1.117 175.826 174.700 0.015 0.000 1.118 281 T CA 0.307 62.416 62.100 0.015 0.000 1.058 281 T CB -0.766 68.110 68.868 0.012 0.000 0.953 281 T HN 0.059 nan 8.240 nan 0.000 0.515 282 L N 1.560 122.794 121.223 0.019 0.000 2.848 282 L HA 0.450 4.790 4.340 -0.000 0.000 0.240 282 L C 1.028 177.910 176.870 0.020 0.000 1.232 282 L CA -0.711 54.141 54.840 0.019 0.000 1.031 282 L CB -0.065 42.009 42.059 0.024 0.000 1.338 282 L HN 0.349 nan 8.230 nan 0.000 0.509 283 G N -0.448 108.362 108.800 0.017 0.000 2.348 283 G HA2 0.247 4.206 3.960 -0.000 0.000 0.312 283 G HA3 0.247 4.206 3.960 -0.000 0.000 0.312 283 G C 0.518 175.424 174.900 0.010 0.000 1.126 283 G CA -0.411 44.698 45.100 0.016 0.000 0.865 283 G HN 0.139 nan 8.290 nan 0.000 0.474 284 K N -0.159 120.246 120.400 0.008 0.000 2.209 284 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 284 K C 1.319 177.920 176.600 0.003 0.000 1.048 284 K CA 1.454 57.743 56.287 0.004 0.000 0.940 284 K CB 0.026 32.526 32.500 0.001 0.000 0.729 284 K HN 0.688 nan 8.250 nan 0.000 0.451 285 T N -4.637 109.919 114.554 0.004 0.000 2.841 285 T HA 0.261 4.611 4.350 -0.000 0.000 0.296 285 T C -2.559 172.145 174.700 0.005 0.000 1.166 285 T CA -1.838 60.264 62.100 0.003 0.000 1.007 285 T CB 1.924 70.792 68.868 0.000 0.000 1.253 285 T HN -0.348 nan 8.240 nan 0.000 0.511 286 P HA -0.062 nan 4.420 nan 0.000 0.216 286 P C 1.310 178.614 177.300 0.007 0.000 1.153 286 P CA 1.349 64.453 63.100 0.006 0.000 0.848 286 P CB 0.034 31.737 31.700 0.005 0.000 0.787 287 E N 0.336 120.539 120.200 0.005 0.000 2.347 287 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 287 E C 1.561 178.166 176.600 0.008 0.000 1.008 287 E CA 1.248 57.650 56.400 0.005 0.000 0.852 287 E CB -1.108 28.593 29.700 0.000 0.000 0.783 287 E HN 0.289 nan 8.360 nan 0.000 0.505 288 E N 0.372 120.578 120.200 0.009 0.000 2.152 288 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 288 E C 1.960 178.573 176.600 0.023 0.000 0.983 288 E CA 1.162 57.570 56.400 0.013 0.000 0.818 288 E CB 0.131 29.837 29.700 0.010 0.000 0.758 288 E HN 0.232 nan 8.360 nan 0.000 0.467 289 V N 1.112 121.038 119.914 0.020 0.000 2.283 289 V HA -0.216 3.904 4.120 -0.000 0.000 0.243 289 V C 2.348 178.456 176.094 0.025 0.000 1.039 289 V CA 2.027 64.341 62.300 0.024 0.000 1.016 289 V CB -0.778 31.056 31.823 0.019 0.000 0.650 289 V HN 0.274 nan 8.190 nan 0.000 0.449 290 T N -0.146 114.420 114.554 0.019 0.000 2.665 290 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 290 T C 2.056 176.770 174.700 0.023 0.000 1.035 290 T CA 2.049 64.160 62.100 0.017 0.000 1.151 290 T CB -0.333 68.541 68.868 0.010 0.000 0.862 290 T HN 0.360 nan 8.240 nan 0.000 0.438 291 R N 0.323 120.838 120.500 0.025 0.000 2.081 291 R HA -0.121 4.218 4.340 -0.000 0.000 0.235 291 R C 2.360 178.699 176.300 0.065 0.000 1.131 291 R CA 1.764 57.886 56.100 0.036 0.000 0.960 291 R CB -0.490 29.832 30.300 0.036 0.000 0.856 291 R HN 0.347 nan 8.270 nan 0.000 0.436 292 T N 0.277 114.868 114.554 0.063 0.000 2.812 292 T HA -0.055 4.295 4.350 -0.000 0.000 0.264 292 T C 1.855 176.588 174.700 0.056 0.000 1.042 292 T CA 1.267 63.412 62.100 0.075 0.000 1.140 292 T CB -0.064 68.842 68.868 0.064 0.000 0.870 292 T HN 0.031 nan 8.240 nan 0.000 0.445 293 V N 2.380 122.318 119.914 0.040 0.000 2.307 293 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 293 V C 2.460 178.570 176.094 0.026 0.000 1.045 293 V CA 1.500 63.816 62.300 0.027 0.000 1.024 293 V CB -0.723 31.113 31.823 0.022 0.000 0.651 293 V HN 0.374 nan 8.190 nan 0.000 0.449 294 N N 0.254 118.975 118.700 0.034 0.000 2.036 294 N HA -0.195 4.544 4.740 -0.000 0.000 0.195 294 N C 2.093 177.644 175.510 0.069 0.000 1.037 294 N CA 2.209 55.282 53.050 0.039 0.000 0.855 294 N CB -0.807 37.698 38.487 0.030 0.000 1.033 294 N HN 0.561 nan 8.380 nan 0.000 0.423 295 T N -0.458 114.162 114.554 0.109 0.000 2.788 295 T HA 0.005 4.355 4.350 -0.000 0.000 0.268 295 T C 1.805 176.512 174.700 0.012 0.000 1.044 295 T CA 1.478 63.688 62.100 0.184 0.000 1.139 295 T CB -0.299 68.741 68.868 0.288 0.000 0.867 295 T HN 0.229 nan 8.240 nan 0.000 0.454 296 A N 0.568 123.375 122.820 -0.022 0.000 1.902 296 A HA 0.061 4.380 4.320 -0.000 0.000 0.217 296 A C 2.605 180.126 177.584 -0.104 0.000 1.181 296 A CA 1.749 53.723 52.037 -0.105 0.000 0.623 296 A CB -0.975 17.990 19.000 -0.059 0.000 0.818 296 A HN 0.454 nan 8.150 nan 0.000 0.443 297 V N -0.130 119.758 119.914 -0.043 0.000 2.343 297 V HA -0.238 3.881 4.120 -0.000 0.000 0.247 297 V C 3.059 179.128 176.094 -0.041 0.000 1.051 297 V CA 1.911 64.193 62.300 -0.030 0.000 1.036 297 V CB -1.229 30.592 31.823 -0.003 0.000 0.654 297 V HN 0.610 nan 8.190 nan 0.000 0.451 298 A N -0.312 122.492 122.820 -0.026 0.000 1.902 298 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 298 A C 2.225 179.729 177.584 -0.133 0.000 1.181 298 A CA 1.797 53.813 52.037 -0.035 0.000 0.623 298 A CB -0.548 18.488 19.000 0.059 0.000 0.818 298 A HN 0.501 nan 8.150 nan 0.000 0.443 299 L N -0.767 120.328 121.223 -0.213 0.000 2.046 299 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 299 L C 2.822 179.535 176.870 -0.261 0.000 1.077 299 L CA 1.819 56.462 54.840 -0.328 0.000 0.747 299 L CB -0.804 40.913 42.059 -0.569 0.000 0.896 299 L HN 0.362 nan 8.230 nan 0.000 0.432 300 T N 0.090 114.533 114.554 -0.185 0.000 2.708 300 T HA -0.145 4.204 4.350 -0.000 0.000 0.266 300 T C 1.960 176.651 174.700 -0.014 0.000 1.037 300 T CA 1.145 63.191 62.100 -0.090 0.000 1.146 300 T CB -0.239 68.627 68.868 -0.003 0.000 0.865 300 T HN 0.183 nan 8.240 nan 0.000 0.435 301 L N 0.883 122.097 121.223 -0.015 0.000 2.083 301 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 301 L C 2.890 179.719 176.870 -0.069 0.000 1.083 301 L CA 1.115 55.961 54.840 0.011 0.000 0.752 301 L CB -0.640 41.411 42.059 -0.013 0.000 0.899 301 L HN 0.296 nan 8.230 nan 0.000 0.433 302 S N -0.765 114.853 115.700 -0.137 0.000 2.368 302 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 302 S C 2.168 176.630 174.600 -0.230 0.000 1.030 302 S CA 1.464 59.554 58.200 -0.183 0.000 0.999 302 S CB -0.340 62.751 63.200 -0.182 0.000 0.844 302 S HN 0.517 nan 8.310 nan 0.000 0.459 303 C N 0.613 119.731 119.300 -0.303 0.000 2.410 303 C HA -0.002 4.458 4.460 -0.000 0.000 0.281 303 C C 1.470 176.076 174.990 -0.640 0.000 1.318 303 C CA 0.503 59.223 59.018 -0.496 0.000 1.776 303 C CB -1.715 25.561 27.740 -0.773 0.000 1.942 303 C HN 0.644 nan 8.230 nan 0.000 0.508 304 F N 0.008 119.859 119.950 -0.165 0.000 2.750 304 F HA 0.431 4.958 4.527 -0.000 0.000 0.297 304 F C 1.522 177.195 175.800 -0.211 0.000 1.138 304 F CA 0.559 58.422 58.000 -0.229 0.000 1.346 304 F CB -0.298 38.434 39.000 -0.446 0.000 0.965 304 F HN 0.283 nan 8.300 nan 0.000 0.514 305 G N -0.679 107.703 108.800 -0.696 0.000 2.391 305 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.204 305 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.204 305 G C 0.468 175.044 174.900 -0.540 0.000 1.012 305 G CA -0.322 44.134 45.100 -1.074 0.000 0.651 305 G HN 0.146 nan 8.290 nan 0.000 0.494 306 T N 3.410 117.801 114.554 -0.272 0.000 2.792 306 T HA 0.388 4.738 4.350 -0.000 0.000 0.286 306 T C 0.275 174.876 174.700 -0.165 0.000 0.970 306 T CA 0.773 62.776 62.100 -0.162 0.000 1.187 306 T CB 0.579 69.392 68.868 -0.092 0.000 0.915 306 T HN 0.385 nan 8.240 nan 0.000 0.529 307 K N 2.864 123.191 120.400 -0.123 0.000 2.164 307 K HA 0.348 4.668 4.320 -0.000 0.000 0.258 307 K C 1.184 177.761 176.600 -0.039 0.000 0.951 307 K CA -0.911 55.328 56.287 -0.080 0.000 0.844 307 K CB 1.638 34.106 32.500 -0.053 0.000 1.099 307 K HN 0.409 nan 8.250 nan 0.000 0.435 308 R N 1.295 121.782 120.500 -0.021 0.000 2.148 308 R HA -0.154 4.186 4.340 -0.000 0.000 0.227 308 R C 1.604 177.910 176.300 0.010 0.000 1.103 308 R CA 1.548 57.649 56.100 0.003 0.000 0.983 308 R CB 0.079 30.390 30.300 0.020 0.000 0.874 308 R HN 0.707 nan 8.270 nan 0.000 0.451 309 E N -0.079 120.128 120.200 0.012 0.000 2.418 309 E HA 0.041 4.391 4.350 -0.000 0.000 0.197 309 E C 0.529 177.135 176.600 0.010 0.000 1.026 309 E CA 0.495 56.905 56.400 0.017 0.000 0.862 309 E CB 0.228 29.943 29.700 0.026 0.000 0.799 309 E HN 0.219 nan 8.360 nan 0.000 0.518 310 G N 0.080 108.882 108.800 0.002 0.000 2.555 310 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 310 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 310 G C -1.490 173.413 174.900 0.005 0.000 1.275 310 G CA -0.414 44.685 45.100 -0.002 0.000 0.871 310 G HN 0.179 nan 8.290 nan 0.000 0.603 311 N N 0.287 118.988 118.700 0.002 0.000 2.416 311 N HA 0.668 5.408 4.740 -0.000 0.000 0.276 311 N C -1.049 174.483 175.510 0.037 0.000 1.261 311 N CA -0.529 52.517 53.050 -0.006 0.000 0.790 311 N CB 2.213 40.676 38.487 -0.040 0.000 1.554 311 N HN 0.992 nan 8.380 nan 0.000 0.481 312 H N -1.238 117.812 119.070 -0.034 0.000 3.046 312 H HA 0.357 4.912 4.556 -0.000 0.000 0.363 312 H C -1.316 174.094 175.328 0.135 0.000 1.203 312 H CA -0.661 55.375 56.048 -0.021 0.000 1.169 312 H CB 1.751 31.408 29.762 -0.175 0.000 1.851 312 H HN 0.304 nan 8.280 nan 0.000 0.546 313 K N 2.467 123.069 120.400 0.336 0.000 2.326 313 K HA 0.273 4.593 4.320 -0.000 0.000 0.275 313 K C -2.383 174.335 176.600 0.197 0.000 1.018 313 K CA -1.308 55.090 56.287 0.186 0.000 0.962 313 K CB 0.578 33.184 32.500 0.178 0.000 0.953 313 K HN 0.376 nan 8.250 nan 0.000 0.475 314 P HA 0.053 nan 4.420 nan 0.000 0.274 314 P C -1.118 176.212 177.300 0.051 0.000 1.246 314 P CA -0.104 63.033 63.100 0.061 0.000 0.795 314 P CB 0.481 32.183 31.700 0.003 0.000 1.006 315 E N -1.895 118.335 120.200 0.049 0.000 2.440 315 E HA -0.172 4.178 4.350 -0.000 0.000 0.246 315 E C -0.792 175.792 176.600 -0.027 0.000 1.165 315 E CA 0.708 57.115 56.400 0.012 0.000 0.726 315 E CB -2.121 27.577 29.700 -0.004 0.000 1.271 315 E HN 0.361 nan 8.360 nan 0.000 0.397 316 T N 0.631 115.166 114.554 -0.032 0.000 3.038 316 T HA 0.163 4.512 4.350 -0.000 0.000 0.344 316 T C -0.760 173.821 174.700 -0.198 0.000 1.054 316 T CA -0.731 61.244 62.100 -0.208 0.000 1.092 316 T CB 0.855 69.456 68.868 -0.445 0.000 1.031 316 T HN 0.106 nan 8.240 nan 0.000 0.482 317 D N 1.890 122.214 120.400 -0.127 0.000 2.498 317 D HA 0.117 4.757 4.640 -0.000 0.000 0.229 317 D C 0.664 176.925 176.300 -0.065 0.000 1.188 317 D CA -0.174 53.800 54.000 -0.044 0.000 1.028 317 D CB 0.068 40.854 40.800 -0.024 0.000 1.087 317 D HN 0.490 nan 8.370 nan 0.000 0.510 318 Y N 1.563 121.855 120.300 -0.013 0.000 2.446 318 Y HA -0.118 4.432 4.550 -0.000 0.000 0.287 318 Y C 1.009 176.897 175.900 -0.019 0.000 1.159 318 Y CA 0.583 58.673 58.100 -0.016 0.000 1.297 318 Y CB -0.124 38.316 38.460 -0.033 0.000 0.974 318 Y HN 0.377 nan 8.280 nan 0.000 0.557 319 L N 0.000 121.281 121.223 0.097 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 319 L CA 0.000 54.871 54.840 0.052 0.000 0.813 319 L CB 0.000 42.081 42.059 0.037 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502