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 1nvm_1_C DATA FIRST_RESID 3 DATA SEQUENCE FNPSKKLYIS DVTLRDGSHA IRHQYTLDDV RAIARALDKA KVDSIEVAHG DATA SEQUENCE DGLQGSSFNY GFGRHTDLEY IEAVAGEISH AQIATLLLPG IGSVHDLKNA DATA SEQUENCE YQAGARVVRV ATHCTEADVS KQHIEYARNL GMDTVGFLMM SHMIPAEKLA DATA SEQUENCE EQGKLMESYG ATCIYMADSG GAMSMNDIRD RMRAFKAVLK PETQVGMHAH DATA SEQUENCE HNLSLGVANS IVAVEEGCDR VDASLAGMGA GAGNAPLEVF IAVAERLGWN DATA SEQUENCE HGTDLYTLMD AADDIVRPLQ DRPVRVDRET LGLGYAGVYS SFLRHAEIAA DATA SEQUENCE AKYNLKTLDI LVELGHRRMV GGQEDMIVDV ALDLLAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.750 175.800 -0.084 0.000 0.967 3 F CA 0.000 57.948 58.000 -0.086 0.000 1.383 3 F CB 0.000 38.928 39.000 -0.120 0.000 1.145 4 N N 6.437 124.595 118.700 -0.902 0.000 2.372 4 N HA 0.476 5.216 4.740 0.000 0.000 0.285 4 N C -2.440 172.345 175.510 -1.208 0.000 1.008 4 N CA -2.165 50.394 53.050 -0.818 0.000 0.880 4 N CB 3.047 41.312 38.487 -0.369 0.000 1.239 4 N HN 0.343 nan 8.380 nan 0.000 0.484 5 P HA -0.009 nan 4.420 nan 0.000 0.220 5 P C 0.794 177.959 177.300 -0.224 0.000 1.148 5 P CA 0.999 63.796 63.100 -0.505 0.000 0.803 5 P CB 0.339 32.005 31.700 -0.055 0.000 0.782 6 S N -0.824 114.754 115.700 -0.203 0.000 2.481 6 S HA -0.074 4.397 4.470 0.000 0.000 0.231 6 S C 1.020 175.564 174.600 -0.094 0.000 0.996 6 S CA 0.131 58.269 58.200 -0.103 0.000 0.942 6 S CB -0.613 62.536 63.200 -0.085 0.000 0.768 6 S HN 0.226 nan 8.310 nan 0.000 0.520 7 K N 2.608 122.919 120.400 -0.149 0.000 2.472 7 K HA -0.019 4.302 4.320 0.000 0.000 0.280 7 K C -0.132 176.470 176.600 0.003 0.000 1.028 7 K CA -0.034 56.212 56.287 -0.068 0.000 1.045 7 K CB 0.313 32.771 32.500 -0.070 0.000 0.902 7 K HN -0.157 nan 8.250 nan 0.000 0.478 8 K N 5.073 125.491 120.400 0.030 0.000 2.416 8 K HA 0.088 4.409 4.320 0.000 0.000 0.283 8 K C -0.537 176.132 176.600 0.114 0.000 1.037 8 K CA 0.053 56.380 56.287 0.067 0.000 0.995 8 K CB 0.248 32.784 32.500 0.061 0.000 0.938 8 K HN 0.484 nan 8.250 nan 0.000 0.475 9 L N 4.397 125.717 121.223 0.162 0.000 2.418 9 L HA 0.260 4.600 4.340 0.000 0.000 0.265 9 L C -0.200 176.815 176.870 0.242 0.000 1.143 9 L CA -0.952 54.016 54.840 0.213 0.000 0.809 9 L CB 0.417 42.657 42.059 0.302 0.000 1.124 9 L HN 0.589 nan 8.230 nan 0.000 0.456 10 Y N 3.447 123.811 120.300 0.105 0.000 2.353 10 Y HA 0.393 4.943 4.550 0.000 0.000 0.340 10 Y C -0.349 175.620 175.900 0.114 0.000 0.972 10 Y CA -0.864 57.297 58.100 0.102 0.000 1.157 10 Y CB 0.603 39.105 38.460 0.069 0.000 1.157 10 Y HN 0.232 nan 8.280 nan 0.000 0.495 11 I N 5.700 126.344 120.570 0.124 0.000 2.312 11 I HA 0.175 4.345 4.170 0.000 0.000 0.290 11 I C -0.027 176.160 176.117 0.117 0.000 1.008 11 I CA -0.327 61.063 61.300 0.150 0.000 1.226 11 I CB 0.939 39.025 38.000 0.143 0.000 1.371 11 I HN 0.582 nan 8.210 nan 0.000 0.468 12 S N 6.425 122.258 115.700 0.221 0.000 2.520 12 S HA 0.205 4.676 4.470 0.000 0.000 0.324 12 S C -0.353 174.321 174.600 0.124 0.000 1.069 12 S CA -0.718 57.625 58.200 0.239 0.000 1.121 12 S CB 0.413 63.851 63.200 0.397 0.000 0.971 12 S HN 0.635 nan 8.310 nan 0.000 0.463 13 D N 3.549 123.994 120.400 0.075 0.000 2.304 13 D HA 0.173 4.814 4.640 0.000 0.000 0.250 13 D C 0.902 177.221 176.300 0.032 0.000 1.107 13 D CA -0.343 53.678 54.000 0.035 0.000 0.885 13 D CB 1.545 42.355 40.800 0.016 0.000 1.192 13 D HN 0.491 nan 8.370 nan 0.000 0.436 14 V N 1.082 121.009 119.914 0.021 0.000 3.176 14 V HA 0.128 4.249 4.120 0.000 0.000 0.332 14 V C 1.484 177.593 176.094 0.025 0.000 1.414 14 V CA -0.196 62.123 62.300 0.031 0.000 1.133 14 V CB -0.082 31.790 31.823 0.081 0.000 1.088 14 V HN 0.501 nan 8.190 nan 0.000 0.473 15 T N 1.930 116.488 114.554 0.008 0.000 2.759 15 T HA -0.029 4.321 4.350 0.000 0.000 0.269 15 T C 1.446 176.170 174.700 0.039 0.000 1.042 15 T CA 2.120 64.236 62.100 0.026 0.000 1.140 15 T CB -0.314 68.550 68.868 -0.006 0.000 0.864 15 T HN 0.521 nan 8.240 nan 0.000 0.455 16 L N 0.145 121.332 121.223 -0.061 0.000 2.629 16 L HA 0.302 4.642 4.340 0.000 0.000 0.230 16 L C 2.258 179.101 176.870 -0.045 0.000 1.151 16 L CA 0.004 54.758 54.840 -0.142 0.000 0.924 16 L CB -0.072 41.822 42.059 -0.275 0.000 1.137 16 L HN 0.036 nan 8.230 nan 0.000 0.457 17 R N -0.303 120.198 120.500 0.002 0.000 3.609 17 R HA 0.010 4.350 4.340 0.000 0.000 0.149 17 R C 1.321 177.605 176.300 -0.027 0.000 0.948 17 R CA 0.448 56.535 56.100 -0.020 0.000 1.014 17 R CB -0.261 30.021 30.300 -0.031 0.000 1.404 17 R HN 0.021 nan 8.270 nan 0.000 0.493 18 D N 0.342 120.775 120.400 0.055 0.000 2.144 18 D HA -0.059 4.581 4.640 0.000 0.000 0.199 18 D C 1.494 177.870 176.300 0.128 0.000 0.984 18 D CA 1.495 55.590 54.000 0.160 0.000 0.834 18 D CB -0.197 40.758 40.800 0.258 0.000 0.955 18 D HN 0.505 nan 8.370 nan 0.000 0.465 19 G N -0.149 108.710 108.800 0.098 0.000 2.470 19 G HA2 -0.233 3.728 3.960 0.000 0.000 0.220 19 G HA3 -0.233 3.728 3.960 0.000 0.000 0.220 19 G C 1.673 176.559 174.900 -0.022 0.000 1.121 19 G CA 0.999 46.155 45.100 0.092 0.000 0.766 19 G HN 0.292 nan 8.290 nan 0.000 0.553 20 S N -0.204 115.470 115.700 -0.044 0.000 2.400 20 S HA -0.166 4.305 4.470 0.000 0.000 0.232 20 S C 2.178 176.489 174.600 -0.480 0.000 1.025 20 S CA 1.255 59.309 58.200 -0.244 0.000 0.993 20 S CB -0.407 62.741 63.200 -0.086 0.000 0.808 20 S HN 0.579 nan 8.310 nan 0.000 0.478 21 H N 0.830 119.771 119.070 -0.215 0.000 2.387 21 H HA 0.056 4.612 4.556 0.000 0.000 0.299 21 H C 2.456 177.619 175.328 -0.274 0.000 1.090 21 H CA 1.339 57.240 56.048 -0.244 0.000 1.332 21 H CB -0.839 28.924 29.762 0.001 0.000 1.386 21 H HN 0.532 nan 8.280 nan 0.000 0.516 22 A N 0.659 123.437 122.820 -0.069 0.000 1.969 22 A HA -0.062 4.258 4.320 0.000 0.000 0.218 22 A C 2.273 179.741 177.584 -0.193 0.000 1.169 22 A CA 0.980 52.958 52.037 -0.099 0.000 0.635 22 A CB -0.449 18.517 19.000 -0.057 0.000 0.810 22 A HN 0.407 nan 8.150 nan 0.000 0.445 23 I N -1.771 118.601 120.570 -0.331 0.000 3.904 23 I HA 0.193 4.364 4.170 0.000 0.000 0.333 23 I C 0.050 175.960 176.117 -0.344 0.000 1.361 23 I CA -0.224 60.865 61.300 -0.353 0.000 1.116 23 I CB -0.159 37.502 38.000 -0.565 0.000 1.028 23 I HN 0.315 nan 8.210 nan 0.000 0.398 24 R N 1.222 121.463 120.500 -0.432 0.000 3.422 24 R HA -0.246 4.094 4.340 0.000 0.000 0.267 24 R C -0.132 175.943 176.300 -0.374 0.000 1.074 24 R CA 0.908 56.743 56.100 -0.441 0.000 0.718 24 R CB -2.786 27.420 30.300 -0.157 0.000 1.157 24 R HN 0.727 nan 8.270 nan 0.000 0.440 25 H N -2.253 116.725 119.070 -0.153 0.000 2.791 25 H HA -0.170 4.386 4.556 0.000 0.000 0.302 25 H C 0.290 175.633 175.328 0.025 0.000 1.198 25 H CA 0.954 56.938 56.048 -0.107 0.000 1.145 25 H CB -0.732 28.996 29.762 -0.056 0.000 1.385 25 H HN 0.416 nan 8.280 nan 0.000 0.409 26 Q N -0.282 119.498 119.800 -0.034 0.000 2.186 26 Q HA 0.147 4.487 4.340 0.000 0.000 0.241 26 Q C -0.247 175.818 176.000 0.107 0.000 0.849 26 Q CA -0.155 55.689 55.803 0.068 0.000 1.053 26 Q CB 0.199 28.945 28.738 0.013 0.000 1.146 26 Q HN 0.484 nan 8.270 nan 0.000 0.475 27 Y N 1.912 122.283 120.300 0.117 0.000 2.702 27 Y HA -0.026 4.525 4.550 0.001 0.000 0.336 27 Y C 1.629 177.727 175.900 0.329 0.000 1.235 27 Y CA 0.246 58.413 58.100 0.111 0.000 1.492 27 Y CB 0.368 38.781 38.460 -0.078 0.000 1.308 27 Y HN -0.004 nan 8.280 nan 0.000 0.589 28 T N 0.022 114.831 114.554 0.426 0.000 2.847 28 T HA 0.320 4.671 4.350 0.000 0.000 0.279 28 T C 1.225 176.095 174.700 0.284 0.000 0.984 28 T CA -0.798 61.519 62.100 0.363 0.000 0.988 28 T CB 0.688 69.689 68.868 0.222 0.000 1.040 28 T HN 0.626 nan 8.240 nan 0.000 0.528 29 L N 0.088 121.369 121.223 0.097 0.000 2.083 29 L HA -0.053 4.287 4.340 0.000 0.000 0.209 29 L C 2.420 179.304 176.870 0.024 0.000 1.083 29 L CA 1.321 56.152 54.840 -0.014 0.000 0.752 29 L CB -0.594 41.350 42.059 -0.192 0.000 0.899 29 L HN 0.675 nan 8.230 nan 0.000 0.433 30 D N -0.018 120.405 120.400 0.038 0.000 2.178 30 D HA -0.163 4.477 4.640 0.000 0.000 0.202 30 D C 1.769 178.085 176.300 0.026 0.000 0.974 30 D CA 0.997 55.013 54.000 0.026 0.000 0.841 30 D CB -0.152 40.667 40.800 0.032 0.000 0.953 30 D HN 0.277 nan 8.370 nan 0.000 0.478 31 D N 0.144 120.579 120.400 0.059 0.000 2.104 31 D HA -0.139 4.501 4.640 0.000 0.000 0.194 31 D C 2.343 178.591 176.300 -0.086 0.000 0.994 31 D CA 1.281 55.304 54.000 0.039 0.000 0.830 31 D CB -0.376 40.527 40.800 0.171 0.000 0.959 31 D HN 0.264 nan 8.370 nan 0.000 0.452 32 V N -0.770 119.076 119.914 -0.114 0.000 2.548 32 V HA -0.088 4.033 4.120 0.000 0.000 0.249 32 V C 2.159 178.188 176.094 -0.109 0.000 1.055 32 V CA 1.125 63.300 62.300 -0.207 0.000 1.065 32 V CB -0.495 31.223 31.823 -0.176 0.000 0.681 32 V HN -0.017 nan 8.190 nan 0.000 0.462 33 R N 0.973 121.442 120.500 -0.052 0.000 2.075 33 R HA 0.090 4.430 4.340 0.000 0.000 0.232 33 R C 2.600 178.877 176.300 -0.039 0.000 1.126 33 R CA 1.544 57.622 56.100 -0.038 0.000 0.963 33 R CB -0.710 29.577 30.300 -0.022 0.000 0.858 33 R HN 0.615 nan 8.270 nan 0.000 0.435 34 A N 1.164 123.962 122.820 -0.037 0.000 1.877 34 A HA -0.132 4.188 4.320 0.000 0.000 0.216 34 A C 2.144 179.703 177.584 -0.042 0.000 1.186 34 A CA 1.205 53.225 52.037 -0.029 0.000 0.620 34 A CB -0.461 18.530 19.000 -0.015 0.000 0.822 34 A HN 0.170 nan 8.150 nan 0.000 0.443 35 I N -0.288 120.240 120.570 -0.071 0.000 2.179 35 I HA -0.263 3.907 4.170 0.000 0.000 0.242 35 I C 2.975 179.049 176.117 -0.071 0.000 1.088 35 I CA 1.077 62.327 61.300 -0.083 0.000 1.357 35 I CB -0.344 37.566 38.000 -0.149 0.000 1.051 35 I HN 0.351 nan 8.210 nan 0.000 0.409 36 A N 0.571 123.344 122.820 -0.078 0.000 1.933 36 A HA -0.198 4.122 4.320 0.000 0.000 0.218 36 A C 2.416 179.983 177.584 -0.029 0.000 1.175 36 A CA 1.374 53.379 52.037 -0.053 0.000 0.628 36 A CB -0.558 18.411 19.000 -0.052 0.000 0.814 36 A HN 0.289 nan 8.150 nan 0.000 0.444 37 R N -0.747 119.737 120.500 -0.027 0.000 2.081 37 R HA -0.119 4.221 4.340 0.000 0.000 0.235 37 R C 2.469 178.762 176.300 -0.012 0.000 1.131 37 R CA 1.279 57.370 56.100 -0.014 0.000 0.960 37 R CB -0.397 29.895 30.300 -0.014 0.000 0.856 37 R HN 0.532 nan 8.270 nan 0.000 0.436 38 A N 0.871 123.679 122.820 -0.019 0.000 1.930 38 A HA -0.095 4.226 4.320 0.000 0.000 0.217 38 A C 2.158 179.734 177.584 -0.014 0.000 1.175 38 A CA 0.970 52.997 52.037 -0.017 0.000 0.627 38 A CB -0.387 18.597 19.000 -0.026 0.000 0.815 38 A HN 0.174 nan 8.150 nan 0.000 0.443 39 L N -0.757 120.457 121.223 -0.015 0.000 2.056 39 L HA -0.174 4.167 4.340 0.000 0.000 0.207 39 L C 2.358 179.233 176.870 0.008 0.000 1.078 39 L CA 1.711 56.548 54.840 -0.004 0.000 0.749 39 L CB -0.531 41.524 42.059 -0.008 0.000 0.901 39 L HN 0.391 nan 8.230 nan 0.000 0.433 40 D N 0.231 120.639 120.400 0.012 0.000 2.117 40 D HA -0.236 4.404 4.640 0.000 0.000 0.197 40 D C 2.205 178.506 176.300 0.001 0.000 0.987 40 D CA 1.171 55.192 54.000 0.034 0.000 0.829 40 D CB 0.107 40.927 40.800 0.034 0.000 0.961 40 D HN 0.079 nan 8.370 nan 0.000 0.460 41 K N -0.254 120.140 120.400 -0.010 0.000 2.097 41 K HA -0.078 4.242 4.320 0.000 0.000 0.206 41 K C 1.829 178.405 176.600 -0.040 0.000 1.049 41 K CA 1.247 57.521 56.287 -0.022 0.000 0.933 41 K CB -0.158 32.339 32.500 -0.006 0.000 0.717 41 K HN 0.120 nan 8.250 nan 0.000 0.442 42 A N 0.932 123.737 122.820 -0.025 0.000 2.168 42 A HA -0.028 4.292 4.320 0.000 0.000 0.215 42 A C 0.086 177.638 177.584 -0.052 0.000 1.152 42 A CA 0.793 52.820 52.037 -0.015 0.000 0.716 42 A CB -0.065 18.940 19.000 0.008 0.000 0.794 42 A HN 0.364 nan 8.150 nan 0.000 0.465 43 K N -1.192 119.133 120.400 -0.125 0.000 3.167 43 K HA -0.123 4.198 4.320 0.000 0.000 0.272 43 K C 0.191 176.771 176.600 -0.032 0.000 1.137 43 K CA 0.873 56.983 56.287 -0.295 0.000 0.800 43 K CB -3.063 29.158 32.500 -0.466 0.000 1.253 43 K HN 1.019 nan 8.250 nan 0.000 0.497 44 V N -2.207 117.738 119.914 0.052 0.000 3.096 44 V HA 0.124 4.244 4.120 0.000 0.000 0.306 44 V C 1.605 177.735 176.094 0.060 0.000 1.088 44 V CA 0.024 62.359 62.300 0.058 0.000 1.129 44 V CB 0.934 32.781 31.823 0.040 0.000 1.014 44 V HN 0.183 nan 8.190 nan 0.000 0.486 45 D N 1.258 121.592 120.400 -0.111 0.000 2.162 45 D HA 0.036 4.676 4.640 0.000 0.000 0.203 45 D C 0.942 177.095 176.300 -0.245 0.000 0.967 45 D CA 1.754 55.542 54.000 -0.354 0.000 0.840 45 D CB 0.475 40.610 40.800 -1.108 0.000 0.972 45 D HN 0.875 nan 8.370 nan 0.000 0.482 46 S N -0.440 115.200 115.700 -0.100 0.000 2.579 46 S HA 0.605 5.075 4.470 0.000 0.000 0.272 46 S C -0.966 173.660 174.600 0.044 0.000 1.141 46 S CA -0.918 57.298 58.200 0.027 0.000 0.843 46 S CB 2.025 65.323 63.200 0.164 0.000 1.122 46 S HN 0.018 nan 8.310 nan 0.000 0.468 47 I N 1.438 122.028 120.570 0.033 0.000 2.439 47 I HA 0.394 4.564 4.170 0.000 0.000 0.283 47 I C -0.146 175.975 176.117 0.007 0.000 1.023 47 I CA -0.299 61.008 61.300 0.012 0.000 1.100 47 I CB 1.715 39.712 38.000 -0.006 0.000 1.238 47 I HN 0.775 nan 8.210 nan 0.000 0.445 48 E N 6.066 126.268 120.200 0.003 0.000 2.259 48 E HA 0.524 4.874 4.350 0.000 0.000 0.281 48 E C -1.432 175.150 176.600 -0.030 0.000 1.027 48 E CA -0.497 55.896 56.400 -0.011 0.000 0.838 48 E CB 1.492 31.180 29.700 -0.021 0.000 1.066 48 E HN 0.347 nan 8.360 nan 0.000 0.401 49 V N 3.091 122.992 119.914 -0.023 0.000 2.525 49 V HA 0.827 4.947 4.120 0.000 0.000 0.299 49 V C -0.425 175.676 176.094 0.011 0.000 1.034 49 V CA -0.305 61.981 62.300 -0.023 0.000 0.863 49 V CB 0.910 32.732 31.823 -0.002 0.000 0.999 49 V HN 0.871 nan 8.190 nan 0.000 0.423 50 A N 2.751 125.580 122.820 0.015 0.000 2.452 50 A HA 0.558 4.878 4.320 0.000 0.000 0.294 50 A C -0.844 176.791 177.584 0.084 0.000 1.010 50 A CA -0.659 51.423 52.037 0.075 0.000 0.613 50 A CB 0.652 19.679 19.000 0.045 0.000 1.363 50 A HN 0.921 nan 8.150 nan 0.000 0.463 51 H N -0.129 118.962 119.070 0.034 0.000 2.871 51 H HA 0.177 4.733 4.556 0.000 0.000 0.377 51 H C 1.622 176.895 175.328 -0.092 0.000 1.307 51 H CA 1.606 57.647 56.048 -0.011 0.000 1.449 51 H CB 0.905 30.626 29.762 -0.068 0.000 1.452 51 H HN 0.920 nan 8.280 nan 0.000 0.619 52 G N 1.439 109.979 108.800 -0.433 0.000 2.422 52 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 52 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 52 G C 0.818 175.670 174.900 -0.079 0.000 1.146 52 G CA 0.830 45.543 45.100 -0.645 0.000 0.769 52 G HN 0.663 nan 8.290 nan 0.000 0.547 53 D N 0.142 120.705 120.400 0.271 0.000 2.370 53 D HA 0.420 5.060 4.640 0.000 0.000 0.230 53 D C 1.314 177.624 176.300 0.018 0.000 1.143 53 D CA 0.848 54.904 54.000 0.092 0.000 0.834 53 D CB 0.187 40.831 40.800 -0.260 0.000 0.944 53 D HN 0.473 nan 8.370 nan 0.000 0.504 54 G N 0.331 109.159 108.800 0.046 0.000 2.693 54 G HA2 -0.280 3.681 3.960 0.000 0.000 0.226 54 G HA3 -0.280 3.681 3.960 0.000 0.000 0.226 54 G C -0.210 174.701 174.900 0.019 0.000 1.354 54 G CA -0.971 44.127 45.100 -0.003 0.000 0.873 54 G HN 0.235 nan 8.290 nan 0.000 0.562 55 L N 0.682 121.907 121.223 0.003 0.000 2.601 55 L HA 0.115 4.455 4.340 0.000 0.000 0.277 55 L C 1.373 178.243 176.870 0.001 0.000 1.219 55 L CA 0.738 55.589 54.840 0.019 0.000 0.915 55 L CB 0.362 42.430 42.059 0.015 0.000 1.160 55 L HN 0.733 nan 8.230 nan 0.000 0.494 56 Q N 1.709 121.512 119.800 0.005 0.000 2.494 56 Q HA -0.197 4.143 4.340 0.000 0.000 0.266 56 Q C 1.218 177.164 176.000 -0.090 0.000 1.053 56 Q CA 0.961 56.754 55.803 -0.017 0.000 1.029 56 Q CB -1.790 26.955 28.738 0.013 0.000 1.423 56 Q HN 1.061 nan 8.270 nan 0.000 0.516 57 G N 0.038 108.704 108.800 -0.223 0.000 2.511 57 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 57 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 57 G C 0.594 174.978 174.900 -0.859 0.000 1.133 57 G CA 0.600 45.413 45.100 -0.478 0.000 0.792 57 G HN 0.371 nan 8.290 nan 0.000 0.539 58 S N 0.556 115.839 115.700 -0.696 0.000 2.544 58 S HA 0.418 4.889 4.470 0.000 0.000 0.290 58 S C 0.307 174.822 174.600 -0.141 0.000 1.276 58 S CA 0.557 58.581 58.200 -0.292 0.000 1.075 58 S CB 0.060 63.315 63.200 0.092 0.000 0.849 58 S HN 1.023 nan 8.310 nan 0.000 0.494 59 S N 4.207 119.728 115.700 -0.299 0.000 2.656 59 S HA 0.399 4.869 4.470 0.000 0.000 0.265 59 S C 0.012 173.949 174.600 -1.105 0.000 1.110 59 S CA -0.787 57.110 58.200 -0.505 0.000 0.821 59 S CB -0.167 62.830 63.200 -0.339 0.000 1.099 59 S HN 0.432 nan 8.310 nan 0.000 0.471 60 F N 1.819 121.244 119.950 -0.875 0.000 2.146 60 F HA 0.075 4.602 4.527 0.000 0.000 0.298 60 F C 2.500 178.013 175.800 -0.479 0.000 1.096 60 F CA 1.735 59.333 58.000 -0.671 0.000 1.275 60 F CB -0.784 38.056 39.000 -0.266 0.000 1.008 60 F HN 0.715 nan 8.300 nan 0.000 0.480 61 N N -0.816 117.659 118.700 -0.375 0.000 2.120 61 N HA -0.214 4.526 4.740 0.000 0.000 0.188 61 N C 1.331 176.471 175.510 -0.616 0.000 1.024 61 N CA 1.678 54.362 53.050 -0.609 0.000 0.852 61 N CB -0.273 37.627 38.487 -0.978 0.000 1.003 61 N HN 0.200 nan 8.380 nan 0.000 0.424 62 Y N -1.306 118.936 120.300 -0.096 0.000 2.442 62 Y HA 0.470 5.020 4.550 0.000 0.000 0.250 62 Y C 1.052 177.192 175.900 0.400 0.000 1.113 62 Y CA 0.078 58.248 58.100 0.116 0.000 1.273 62 Y CB 0.190 38.775 38.460 0.208 0.000 1.138 62 Y HN 0.034 nan 8.280 nan 0.000 0.522 63 G N 0.199 109.129 108.800 0.218 0.000 2.906 63 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 63 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 63 G C -0.981 174.004 174.900 0.142 0.000 1.170 63 G CA -1.400 43.843 45.100 0.239 0.000 0.775 63 G HN -0.048 nan 8.290 nan 0.000 0.630 64 F N 1.266 121.340 119.950 0.207 0.000 2.429 64 F HA 0.568 5.095 4.527 0.000 0.000 0.348 64 F C 1.538 177.464 175.800 0.209 0.000 1.109 64 F CA 0.789 58.864 58.000 0.124 0.000 1.232 64 F CB 1.116 40.114 39.000 -0.004 0.000 1.157 64 F HN 0.701 nan 8.300 nan 0.000 0.564 65 G N 1.528 110.580 108.800 0.419 0.000 2.537 65 G HA2 0.236 4.196 3.960 0.000 0.000 0.273 65 G HA3 0.236 4.196 3.960 0.000 0.000 0.273 65 G C 0.729 175.774 174.900 0.242 0.000 1.189 65 G CA -0.633 44.706 45.100 0.398 0.000 0.881 65 G HN 0.765 nan 8.290 nan 0.000 0.535 66 R N -0.967 119.674 120.500 0.235 0.000 2.153 66 R HA 0.029 4.369 4.340 0.000 0.000 0.218 66 R C 0.161 176.241 176.300 -0.366 0.000 1.072 66 R CA 0.710 56.799 56.100 -0.018 0.000 0.990 66 R CB -0.014 30.333 30.300 0.079 0.000 0.889 66 R HN 0.653 nan 8.270 nan 0.000 0.452 67 H N -0.981 118.102 119.070 0.022 0.000 2.907 67 H HA 0.173 4.729 4.556 0.001 0.000 0.361 67 H C -0.428 174.808 175.328 -0.153 0.000 1.194 67 H CA -0.244 55.652 56.048 -0.254 0.000 1.152 67 H CB 1.798 31.102 29.762 -0.764 0.000 1.867 67 H HN 0.104 nan 8.280 nan 0.000 0.561 68 T N -1.459 113.081 114.554 -0.024 0.000 2.849 68 T HA 0.027 4.377 4.350 0.000 0.000 0.284 68 T C 0.885 175.638 174.700 0.089 0.000 1.004 68 T CA -0.616 61.516 62.100 0.053 0.000 1.021 68 T CB 0.746 69.632 68.868 0.030 0.000 1.013 68 T HN 0.391 nan 8.240 nan 0.000 0.527 69 D N 0.503 121.017 120.400 0.191 0.000 2.123 69 D HA -0.096 4.544 4.640 0.000 0.000 0.196 69 D C 2.111 178.502 176.300 0.152 0.000 0.992 69 D CA 1.146 55.293 54.000 0.245 0.000 0.833 69 D CB -0.175 40.724 40.800 0.165 0.000 0.954 69 D HN 0.491 nan 8.370 nan 0.000 0.455 70 L N 0.765 122.030 121.223 0.070 0.000 2.141 70 L HA -0.134 4.206 4.340 0.000 0.000 0.209 70 L C 2.378 179.249 176.870 0.001 0.000 1.094 70 L CA 0.977 55.837 54.840 0.033 0.000 0.763 70 L CB -0.359 41.709 42.059 0.015 0.000 0.908 70 L HN -0.025 nan 8.230 nan 0.000 0.437 71 E N -0.627 119.543 120.200 -0.050 0.000 2.077 71 E HA -0.225 4.125 4.350 0.000 0.000 0.193 71 E C 2.111 178.627 176.600 -0.141 0.000 0.989 71 E CA 1.394 57.712 56.400 -0.136 0.000 0.800 71 E CB -0.111 29.459 29.700 -0.216 0.000 0.746 71 E HN 0.425 nan 8.360 nan 0.000 0.452 72 Y N 0.525 120.827 120.300 0.004 0.000 2.200 72 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 72 Y C 2.120 178.000 175.900 -0.032 0.000 1.137 72 Y CA 0.766 58.855 58.100 -0.019 0.000 1.163 72 Y CB -0.327 38.150 38.460 0.029 0.000 0.988 72 Y HN 0.032 nan 8.280 nan 0.000 0.518 73 I N -0.339 120.315 120.570 0.141 0.000 2.226 73 I HA -0.270 3.900 4.170 0.000 0.000 0.245 73 I C 2.406 178.535 176.117 0.020 0.000 1.100 73 I CA 1.678 63.015 61.300 0.063 0.000 1.374 73 I CB -0.256 37.771 38.000 0.045 0.000 1.057 73 I HN 0.125 nan 8.210 nan 0.000 0.413 74 E N 1.301 121.504 120.200 0.004 0.000 2.077 74 E HA -0.202 4.148 4.350 0.000 0.000 0.193 74 E C 2.120 178.708 176.600 -0.021 0.000 0.989 74 E CA 1.627 58.015 56.400 -0.019 0.000 0.800 74 E CB -0.153 29.529 29.700 -0.030 0.000 0.746 74 E HN 0.430 nan 8.360 nan 0.000 0.452 75 A N -0.144 122.664 122.820 -0.019 0.000 1.902 75 A HA -0.132 4.188 4.320 0.000 0.000 0.217 75 A C 2.474 180.050 177.584 -0.013 0.000 1.181 75 A CA 1.622 53.645 52.037 -0.023 0.000 0.623 75 A CB -0.695 18.290 19.000 -0.026 0.000 0.818 75 A HN 0.200 nan 8.150 nan 0.000 0.443 76 V N -0.170 119.742 119.914 -0.002 0.000 2.427 76 V HA -0.202 3.918 4.120 0.000 0.000 0.248 76 V C 3.036 179.120 176.094 -0.016 0.000 1.051 76 V CA 1.716 64.008 62.300 -0.014 0.000 1.048 76 V CB -1.183 30.631 31.823 -0.015 0.000 0.666 76 V HN 0.607 nan 8.190 nan 0.000 0.456 77 A N 0.697 123.507 122.820 -0.017 0.000 1.940 77 A HA -0.142 4.178 4.320 0.000 0.000 0.219 77 A C 2.355 179.926 177.584 -0.022 0.000 1.176 77 A CA 1.973 53.996 52.037 -0.024 0.000 0.631 77 A CB -1.103 17.878 19.000 -0.032 0.000 0.814 77 A HN 0.551 nan 8.150 nan 0.000 0.446 78 G N -1.157 107.631 108.800 -0.020 0.000 2.534 78 G HA2 -0.037 3.924 3.960 0.000 0.000 0.217 78 G HA3 -0.037 3.924 3.960 0.000 0.000 0.217 78 G C 1.197 176.089 174.900 -0.014 0.000 1.128 78 G CA 0.794 45.883 45.100 -0.018 0.000 0.784 78 G HN 0.488 nan 8.290 nan 0.000 0.542 79 E N -0.203 119.988 120.200 -0.014 0.000 2.460 79 E HA 0.176 4.526 4.350 0.000 0.000 0.200 79 E C 1.142 177.740 176.600 -0.004 0.000 1.011 79 E CA -0.117 56.276 56.400 -0.010 0.000 0.912 79 E CB 0.525 30.216 29.700 -0.015 0.000 0.953 79 E HN 0.695 nan 8.360 nan 0.000 0.494 80 I N -2.184 118.384 120.570 -0.002 0.000 2.797 80 I HA 0.451 4.621 4.170 0.000 0.000 0.307 80 I C 0.690 176.815 176.117 0.013 0.000 1.033 80 I CA -0.693 60.612 61.300 0.009 0.000 1.071 80 I CB 2.308 40.314 38.000 0.009 0.000 1.255 80 I HN -0.217 nan 8.210 nan 0.000 0.445 81 S N 0.102 115.823 115.700 0.034 0.000 2.661 81 S HA 0.091 4.561 4.470 0.000 0.000 0.275 81 S C 0.996 175.629 174.600 0.056 0.000 1.075 81 S CA 0.087 58.307 58.200 0.033 0.000 1.251 81 S CB -0.349 62.872 63.200 0.034 0.000 1.167 81 S HN 0.960 nan 8.310 nan 0.000 0.648 82 H N 2.208 121.270 119.070 -0.014 0.000 2.367 82 H HA 0.691 5.248 4.556 0.000 0.000 0.304 82 H C 0.969 176.283 175.328 -0.023 0.000 1.023 82 H CA 0.971 57.010 56.048 -0.016 0.000 1.342 82 H CB -0.135 29.618 29.762 -0.016 0.000 1.486 82 H HN 0.517 nan 8.280 nan 0.000 0.596 83 A N 0.962 123.800 122.820 0.031 0.000 2.366 83 A HA 0.269 4.589 4.320 0.000 0.000 0.249 83 A C -0.231 177.318 177.584 -0.059 0.000 1.084 83 A CA -0.360 51.654 52.037 -0.038 0.000 0.794 83 A CB 0.315 19.341 19.000 0.044 0.000 1.034 83 A HN 0.680 nan 8.150 nan 0.000 0.491 84 Q N -0.237 119.533 119.800 -0.050 0.000 2.205 84 Q HA 0.500 4.840 4.340 0.000 0.000 0.249 84 Q C -0.870 175.136 176.000 0.011 0.000 0.948 84 Q CA -0.373 55.422 55.803 -0.013 0.000 0.895 84 Q CB 1.620 30.371 28.738 0.021 0.000 1.249 84 Q HN 0.675 nan 8.270 nan 0.000 0.458 85 I N 1.626 122.202 120.570 0.009 0.000 2.371 85 I HA 0.315 4.486 4.170 0.000 0.000 0.290 85 I C -0.128 176.008 176.117 0.032 0.000 1.028 85 I CA -0.301 61.007 61.300 0.012 0.000 1.345 85 I CB 1.073 39.072 38.000 -0.003 0.000 1.407 85 I HN 0.569 nan 8.210 nan 0.000 0.501 86 A N 4.930 127.771 122.820 0.034 0.000 2.299 86 A HA 0.847 5.167 4.320 0.000 0.000 0.332 86 A C -0.251 177.336 177.584 0.004 0.000 1.131 86 A CA -0.399 51.659 52.037 0.034 0.000 0.844 86 A CB 1.865 20.891 19.000 0.044 0.000 1.251 86 A HN 0.608 nan 8.150 nan 0.000 0.486 87 T N -0.647 113.901 114.554 -0.012 0.000 2.816 87 T HA 0.578 4.929 4.350 0.000 0.000 0.299 87 T C -1.928 172.718 174.700 -0.089 0.000 1.230 87 T CA -0.301 61.780 62.100 -0.032 0.000 1.007 87 T CB 1.115 69.986 68.868 0.005 0.000 1.289 87 T HN 0.963 nan 8.240 nan 0.000 0.508 88 L N 2.826 123.983 121.223 -0.110 0.000 2.365 88 L HA 0.915 5.255 4.340 0.000 0.000 0.273 88 L C -1.835 174.963 176.870 -0.120 0.000 1.000 88 L CA -0.739 53.986 54.840 -0.192 0.000 0.819 88 L CB 1.665 43.567 42.059 -0.261 0.000 1.284 88 L HN 0.583 nan 8.230 nan 0.000 0.418 89 L N 5.401 126.548 121.223 -0.127 0.000 2.439 89 L HA 0.621 4.961 4.340 0.000 0.000 0.270 89 L C -1.849 174.943 176.870 -0.131 0.000 0.972 89 L CA -0.287 54.496 54.840 -0.096 0.000 0.836 89 L CB 1.695 43.721 42.059 -0.054 0.000 1.255 89 L HN 0.512 nan 8.230 nan 0.000 0.404 90 L N 7.786 128.936 121.223 -0.123 0.000 2.276 90 L HA 0.590 4.931 4.340 0.000 0.000 0.286 90 L C -2.102 174.666 176.870 -0.171 0.000 1.024 90 L CA -1.437 53.330 54.840 -0.121 0.000 0.826 90 L CB 1.148 43.160 42.059 -0.077 0.000 1.211 90 L HN 0.474 nan 8.230 nan 0.000 0.422 91 P HA 0.217 nan 4.420 nan 0.000 0.264 91 P C 0.861 178.102 177.300 -0.098 0.000 1.183 91 P CA 0.670 63.589 63.100 -0.303 0.000 0.763 91 P CB 0.846 32.354 31.700 -0.320 0.000 0.807 92 G N 1.837 110.612 108.800 -0.041 0.000 2.232 92 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 92 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 92 G C 0.626 175.533 174.900 0.012 0.000 0.996 92 G CA 0.252 45.352 45.100 -0.001 0.000 0.626 92 G HN 0.484 nan 8.290 nan 0.000 0.509 93 I N 0.419 120.988 120.570 -0.002 0.000 3.623 93 I HA 0.437 4.607 4.170 0.000 0.000 0.253 93 I C 1.742 177.863 176.117 0.008 0.000 1.144 93 I CA 0.488 61.802 61.300 0.022 0.000 1.461 93 I CB 0.188 38.205 38.000 0.028 0.000 1.575 93 I HN 0.269 nan 8.210 nan 0.000 0.445 94 G N 0.704 109.493 108.800 -0.019 0.000 2.477 94 G HA2 0.526 4.486 3.960 0.000 0.000 0.304 94 G HA3 0.526 4.486 3.960 0.000 0.000 0.304 94 G C -0.505 174.409 174.900 0.023 0.000 1.175 94 G CA -0.054 45.044 45.100 -0.003 0.000 0.907 94 G HN 0.334 nan 8.290 nan 0.000 0.509 95 S N -1.599 114.142 115.700 0.068 0.000 2.745 95 S HA 0.465 4.935 4.470 0.000 0.000 0.306 95 S C 1.389 176.039 174.600 0.084 0.000 1.137 95 S CA 0.074 58.353 58.200 0.131 0.000 0.900 95 S CB 1.214 64.466 63.200 0.086 0.000 1.176 95 S HN 1.335 nan 8.310 nan 0.000 0.520 96 V N -0.923 118.954 119.914 -0.062 0.000 2.407 96 V HA -0.095 4.025 4.120 0.000 0.000 0.248 96 V C 2.340 178.207 176.094 -0.378 0.000 1.055 96 V CA 2.503 64.555 62.300 -0.413 0.000 1.049 96 V CB -1.927 29.353 31.823 -0.904 0.000 0.662 96 V HN 1.054 nan 8.190 nan 0.000 0.455 97 H N 1.648 120.572 119.070 -0.244 0.000 2.319 97 H HA -0.161 4.395 4.556 0.000 0.000 0.299 97 H C 2.018 177.322 175.328 -0.040 0.000 1.092 97 H CA 2.467 58.445 56.048 -0.118 0.000 1.302 97 H CB -0.435 29.288 29.762 -0.064 0.000 1.373 97 H HN 0.476 nan 8.280 nan 0.000 0.497 98 D N -0.024 120.341 120.400 -0.057 0.000 2.144 98 D HA -0.138 4.502 4.640 0.000 0.000 0.199 98 D C 2.318 178.589 176.300 -0.048 0.000 0.984 98 D CA 0.964 54.924 54.000 -0.066 0.000 0.834 98 D CB -0.384 40.426 40.800 0.018 0.000 0.955 98 D HN 0.333 nan 8.370 nan 0.000 0.465 99 L N 1.589 122.801 121.223 -0.018 0.000 2.017 99 L HA -0.145 4.195 4.340 0.000 0.000 0.208 99 L C 2.152 179.096 176.870 0.124 0.000 1.073 99 L CA 1.787 56.665 54.840 0.064 0.000 0.745 99 L CB -0.560 41.557 42.059 0.097 0.000 0.894 99 L HN -0.147 nan 8.230 nan 0.000 0.432 100 K N -0.684 119.778 120.400 0.104 0.000 2.032 100 K HA -0.231 4.089 4.320 0.000 0.000 0.209 100 K C 1.891 178.550 176.600 0.099 0.000 1.048 100 K CA 1.845 58.244 56.287 0.186 0.000 0.927 100 K CB -0.159 32.427 32.500 0.142 0.000 0.712 100 K HN 0.425 nan 8.250 nan 0.000 0.441 101 N N 0.705 119.373 118.700 -0.055 0.000 2.120 101 N HA -0.140 4.600 4.740 0.000 0.000 0.188 101 N C 1.732 177.253 175.510 0.019 0.000 1.024 101 N CA 1.399 54.420 53.050 -0.050 0.000 0.852 101 N CB -0.465 37.940 38.487 -0.136 0.000 1.003 101 N HN 0.330 nan 8.380 nan 0.000 0.424 102 A N 0.431 123.275 122.820 0.040 0.000 1.902 102 A HA -0.195 4.125 4.320 0.000 0.000 0.217 102 A C 2.167 179.797 177.584 0.076 0.000 1.181 102 A CA 1.177 53.248 52.037 0.055 0.000 0.623 102 A CB -1.035 18.002 19.000 0.062 0.000 0.818 102 A HN 0.423 nan 8.150 nan 0.000 0.443 103 Y N 0.632 120.948 120.300 0.026 0.000 2.181 103 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 103 Y C 2.458 178.368 175.900 0.015 0.000 1.146 103 Y CA 2.369 60.486 58.100 0.028 0.000 1.164 103 Y CB -0.386 38.100 38.460 0.044 0.000 0.982 103 Y HN 0.442 nan 8.280 nan 0.000 0.515 104 Q N -0.428 119.396 119.800 0.039 0.000 2.226 104 Q HA -0.122 4.219 4.340 0.000 0.000 0.204 104 Q C 2.291 178.233 176.000 -0.098 0.000 0.975 104 Q CA 1.107 56.884 55.803 -0.042 0.000 0.866 104 Q CB -0.243 28.528 28.738 0.054 0.000 0.915 104 Q HN 0.609 nan 8.270 nan 0.000 0.440 105 A N -0.363 122.416 122.820 -0.068 0.000 2.169 105 A HA 0.236 4.557 4.320 0.000 0.000 0.212 105 A C 1.525 179.057 177.584 -0.087 0.000 1.153 105 A CA 1.112 53.114 52.037 -0.059 0.000 0.756 105 A CB 0.110 19.096 19.000 -0.022 0.000 0.813 105 A HN 0.461 nan 8.150 nan 0.000 0.471 106 G N -2.670 106.042 108.800 -0.146 0.000 2.425 106 G HA2 0.260 4.220 3.960 0.000 0.000 0.177 106 G HA3 0.260 4.220 3.960 0.000 0.000 0.177 106 G C 0.342 175.167 174.900 -0.126 0.000 0.999 106 G CA -0.021 44.985 45.100 -0.156 0.000 0.723 106 G HN 1.288 nan 8.290 nan 0.000 0.491 107 A N 0.507 123.279 122.820 -0.079 0.000 2.477 107 A HA 0.687 5.008 4.320 0.000 0.000 0.246 107 A C 1.321 178.921 177.584 0.027 0.000 1.078 107 A CA 0.447 52.482 52.037 -0.003 0.000 0.770 107 A CB 0.352 19.379 19.000 0.045 0.000 1.011 107 A HN 0.221 nan 8.150 nan 0.000 0.494 108 R N 1.159 121.694 120.500 0.058 0.000 2.453 108 R HA 0.201 4.541 4.340 0.000 0.000 0.233 108 R C -0.644 175.730 176.300 0.123 0.000 0.895 108 R CA 0.396 56.563 56.100 0.112 0.000 1.028 108 R CB 0.418 30.758 30.300 0.067 0.000 1.255 108 R HN 0.487 nan 8.270 nan 0.000 0.571 109 V N 1.433 121.406 119.914 0.099 0.000 2.540 109 V HA 0.429 4.550 4.120 0.000 0.000 0.302 109 V C -0.556 175.579 176.094 0.067 0.000 1.035 109 V CA -0.997 61.358 62.300 0.091 0.000 0.873 109 V CB 2.463 34.349 31.823 0.104 0.000 0.992 109 V HN -0.193 nan 8.190 nan 0.000 0.428 110 V N 6.515 126.466 119.914 0.062 0.000 2.588 110 V HA 0.671 4.791 4.120 0.000 0.000 0.304 110 V C -0.582 175.517 176.094 0.009 0.000 1.042 110 V CA -0.674 61.648 62.300 0.036 0.000 0.877 110 V CB 2.054 33.918 31.823 0.069 0.000 0.996 110 V HN 0.942 nan 8.190 nan 0.000 0.425 111 R N 4.764 125.224 120.500 -0.068 0.000 2.246 111 R HA 0.617 4.957 4.340 0.000 0.000 0.332 111 R C -0.992 175.243 176.300 -0.109 0.000 0.974 111 R CA -0.354 55.679 56.100 -0.111 0.000 0.837 111 R CB 1.784 31.888 30.300 -0.326 0.000 1.145 111 R HN 0.551 nan 8.270 nan 0.000 0.467 112 V N 2.874 122.791 119.914 0.004 0.000 2.348 112 V HA 0.543 4.663 4.120 0.000 0.000 0.270 112 V C 0.121 176.251 176.094 0.060 0.000 1.037 112 V CA -0.699 61.609 62.300 0.013 0.000 0.872 112 V CB 1.189 33.059 31.823 0.078 0.000 1.002 112 V HN 0.856 nan 8.190 nan 0.000 0.464 113 A N 4.382 127.207 122.820 0.007 0.000 2.304 113 A HA 0.870 5.190 4.320 0.000 0.000 0.323 113 A C 0.251 177.894 177.584 0.100 0.000 1.195 113 A CA -0.304 51.809 52.037 0.126 0.000 0.826 113 A CB 1.148 20.190 19.000 0.070 0.000 1.184 113 A HN 0.892 nan 8.150 nan 0.000 0.496 114 T N -0.464 114.179 114.554 0.149 0.000 2.906 114 T HA 0.550 4.900 4.350 0.000 0.000 0.295 114 T C -0.186 174.605 174.700 0.152 0.000 1.075 114 T CA -0.565 61.609 62.100 0.124 0.000 1.005 114 T CB 0.806 69.741 68.868 0.112 0.000 1.136 114 T HN 0.757 nan 8.240 nan 0.000 0.498 115 H N 0.248 119.349 119.070 0.051 0.000 2.929 115 H HA 0.156 4.712 4.556 0.000 0.000 0.358 115 H C 1.877 177.235 175.328 0.049 0.000 1.111 115 H CA 0.137 56.212 56.048 0.044 0.000 1.409 115 H CB 0.521 30.291 29.762 0.014 0.000 1.373 115 H HN 0.976 nan 8.280 nan 0.000 0.610 116 C N 1.419 120.357 119.300 -0.603 0.000 2.403 116 C HA -0.145 4.316 4.460 0.000 0.000 0.279 116 C C 2.208 177.083 174.990 -0.191 0.000 1.269 116 C CA 1.030 59.844 59.018 -0.339 0.000 1.774 116 C CB -1.634 25.884 27.740 -0.370 0.000 1.993 116 C HN 0.919 nan 8.230 nan 0.000 0.496 117 T N -2.775 111.680 114.554 -0.164 0.000 3.107 117 T HA 0.158 4.509 4.350 0.000 0.000 0.249 117 T C 0.744 175.485 174.700 0.068 0.000 1.096 117 T CA 0.614 62.716 62.100 0.004 0.000 1.012 117 T CB -0.284 68.632 68.868 0.079 0.000 0.977 117 T HN 0.577 nan 8.240 nan 0.000 0.527 118 E N 0.781 121.036 120.200 0.093 0.000 2.815 118 E HA 0.519 4.870 4.350 0.000 0.000 0.211 118 E C 1.409 178.078 176.600 0.115 0.000 1.004 118 E CA -0.067 56.400 56.400 0.111 0.000 1.173 118 E CB 0.351 30.130 29.700 0.133 0.000 1.163 118 E HN 0.543 nan 8.360 nan 0.000 0.449 119 A N 1.802 124.690 122.820 0.114 0.000 1.978 119 A HA -0.229 4.091 4.320 0.000 0.000 0.220 119 A C 1.832 179.575 177.584 0.265 0.000 1.170 119 A CA 1.869 54.002 52.037 0.159 0.000 0.636 119 A CB -0.350 18.719 19.000 0.114 0.000 0.810 119 A HN 0.271 nan 8.150 nan 0.000 0.448 120 D N 0.516 121.060 120.400 0.240 0.000 2.309 120 D HA -0.140 4.501 4.640 0.000 0.000 0.212 120 D C 1.527 177.901 176.300 0.123 0.000 0.968 120 D CA 1.590 55.748 54.000 0.263 0.000 0.882 120 D CB -1.092 39.826 40.800 0.198 0.000 0.918 120 D HN 0.590 nan 8.370 nan 0.000 0.503 121 V N -1.120 118.861 119.914 0.113 0.000 3.141 121 V HA -0.027 4.093 4.120 0.000 0.000 0.265 121 V C 2.004 178.166 176.094 0.113 0.000 1.126 121 V CA 1.341 63.691 62.300 0.083 0.000 1.141 121 V CB -0.980 30.884 31.823 0.068 0.000 0.743 121 V HN 0.308 nan 8.190 nan 0.000 0.492 122 S N -0.588 115.200 115.700 0.148 0.000 2.558 122 S HA 0.002 4.472 4.470 0.000 0.000 0.217 122 S C 1.816 176.506 174.600 0.149 0.000 0.975 122 S CA 0.767 59.084 58.200 0.195 0.000 0.912 122 S CB -0.256 63.079 63.200 0.225 0.000 0.776 122 S HN 0.707 nan 8.310 nan 0.000 0.526 123 K N 1.544 121.839 120.400 -0.175 0.000 2.020 123 K HA -0.225 4.095 4.320 0.000 0.000 0.212 123 K C 2.314 178.796 176.600 -0.195 0.000 1.050 123 K CA 1.985 57.934 56.287 -0.563 0.000 0.929 123 K CB -0.296 31.619 32.500 -0.976 0.000 0.714 123 K HN 0.491 nan 8.250 nan 0.000 0.443 124 Q N -1.050 118.661 119.800 -0.147 0.000 2.167 124 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 124 Q C 1.956 177.829 176.000 -0.212 0.000 0.970 124 Q CA 1.779 57.464 55.803 -0.196 0.000 0.855 124 Q CB -0.084 28.485 28.738 -0.281 0.000 0.911 124 Q HN 0.546 nan 8.270 nan 0.000 0.438 125 H N 0.012 119.087 119.070 0.009 0.000 2.357 125 H HA -0.055 4.502 4.556 0.000 0.000 0.301 125 H C 1.872 177.259 175.328 0.097 0.000 1.082 125 H CA 1.303 57.378 56.048 0.046 0.000 1.342 125 H CB -0.031 29.746 29.762 0.024 0.000 1.389 125 H HN 0.145 nan 8.280 nan 0.000 0.511 126 I N 0.716 121.407 120.570 0.202 0.000 2.226 126 I HA -0.248 3.922 4.170 0.000 0.000 0.245 126 I C 2.058 178.249 176.117 0.124 0.000 1.100 126 I CA 1.467 62.869 61.300 0.170 0.000 1.374 126 I CB -0.237 37.892 38.000 0.216 0.000 1.057 126 I HN 0.366 nan 8.210 nan 0.000 0.413 127 E N -0.087 120.167 120.200 0.089 0.000 2.077 127 E HA -0.281 4.069 4.350 0.000 0.000 0.193 127 E C 2.097 178.729 176.600 0.052 0.000 0.989 127 E CA 1.537 57.971 56.400 0.055 0.000 0.800 127 E CB -0.222 29.489 29.700 0.019 0.000 0.746 127 E HN 0.483 nan 8.360 nan 0.000 0.452 128 Y N 0.967 121.238 120.300 -0.050 0.000 2.181 128 Y HA -0.230 4.320 4.550 0.001 0.000 0.288 128 Y C 2.258 178.126 175.900 -0.054 0.000 1.146 128 Y CA 1.459 59.522 58.100 -0.061 0.000 1.164 128 Y CB -0.238 38.174 38.460 -0.079 0.000 0.982 128 Y HN 0.012 nan 8.280 nan 0.000 0.515 129 A N 0.426 123.332 122.820 0.144 0.000 1.908 129 A HA -0.195 4.125 4.320 0.000 0.000 0.218 129 A C 2.228 179.791 177.584 -0.035 0.000 1.181 129 A CA 1.668 53.741 52.037 0.060 0.000 0.627 129 A CB -0.486 18.579 19.000 0.109 0.000 0.818 129 A HN 0.345 nan 8.150 nan 0.000 0.445 130 R N -0.005 120.485 120.500 -0.015 0.000 2.115 130 R HA -0.061 4.279 4.340 0.000 0.000 0.230 130 R C 1.623 177.866 176.300 -0.095 0.000 1.111 130 R CA 1.551 57.632 56.100 -0.033 0.000 0.976 130 R CB -1.152 29.149 30.300 0.001 0.000 0.870 130 R HN 0.757 nan 8.270 nan 0.000 0.445 131 N N 0.338 118.946 118.700 -0.153 0.000 2.309 131 N HA -0.060 4.680 4.740 0.000 0.000 0.182 131 N C 1.475 176.808 175.510 -0.295 0.000 1.018 131 N CA 0.487 53.404 53.050 -0.220 0.000 0.876 131 N CB -0.004 38.315 38.487 -0.279 0.000 0.972 131 N HN 0.101 nan 8.380 nan 0.000 0.434 132 L N -0.701 120.300 121.223 -0.370 0.000 2.492 132 L HA 0.153 4.493 4.340 0.000 0.000 0.223 132 L C 1.159 177.831 176.870 -0.331 0.000 1.132 132 L CA 0.132 54.680 54.840 -0.487 0.000 0.850 132 L CB -0.082 41.546 42.059 -0.718 0.000 0.966 132 L HN 0.240 nan 8.230 nan 0.000 0.454 133 G N 0.213 108.909 108.800 -0.172 0.000 2.137 133 G HA2 -0.284 3.677 3.960 0.000 0.000 0.237 133 G HA3 -0.284 3.677 3.960 0.000 0.000 0.237 133 G C 0.222 175.122 174.900 -0.001 0.000 1.002 133 G CA -0.074 44.986 45.100 -0.066 0.000 0.702 133 G HN 0.201 nan 8.290 nan 0.000 0.515 134 M N 0.108 119.704 119.600 -0.007 0.000 2.228 134 M HA 0.323 4.803 4.480 0.000 0.000 0.326 134 M C 0.458 176.795 176.300 0.062 0.000 1.122 134 M CA -0.423 54.922 55.300 0.074 0.000 1.161 134 M CB 0.438 33.094 32.600 0.093 0.000 1.437 134 M HN 0.161 nan 8.290 nan 0.000 0.465 135 D N 1.366 121.813 120.400 0.079 0.000 2.338 135 D HA 0.108 4.749 4.640 0.000 0.000 0.255 135 D C -1.040 175.297 176.300 0.062 0.000 1.237 135 D CA 0.256 54.294 54.000 0.063 0.000 0.883 135 D CB 0.607 41.453 40.800 0.076 0.000 1.087 135 D HN 0.395 nan 8.370 nan 0.000 0.485 136 T N 3.686 118.272 114.554 0.054 0.000 2.756 136 T HA 0.445 4.795 4.350 0.000 0.000 0.290 136 T C -0.348 174.392 174.700 0.066 0.000 0.985 136 T CA -0.651 61.488 62.100 0.064 0.000 0.955 136 T CB 1.132 70.039 68.868 0.065 0.000 0.930 136 T HN 0.125 nan 8.240 nan 0.000 0.451 137 V N 2.610 122.572 119.914 0.080 0.000 2.540 137 V HA 0.737 4.857 4.120 0.000 0.000 0.302 137 V C 0.696 176.867 176.094 0.129 0.000 1.035 137 V CA -0.974 61.389 62.300 0.106 0.000 0.873 137 V CB 2.039 33.937 31.823 0.124 0.000 0.992 137 V HN 0.991 nan 8.190 nan 0.000 0.428 138 G N 2.506 111.388 108.800 0.137 0.000 2.395 138 G HA2 0.580 4.540 3.960 0.000 0.000 0.283 138 G HA3 0.580 4.540 3.960 0.000 0.000 0.283 138 G C -1.366 173.670 174.900 0.228 0.000 1.178 138 G CA -0.163 45.029 45.100 0.153 0.000 0.837 138 G HN 0.538 nan 8.290 nan 0.000 0.518 139 F N 2.817 122.782 119.950 0.025 0.000 2.553 139 F HA 0.516 5.043 4.527 0.000 0.000 0.335 139 F C -0.755 175.060 175.800 0.025 0.000 1.148 139 F CA -1.036 56.969 58.000 0.007 0.000 0.963 139 F CB 1.485 40.419 39.000 -0.109 0.000 1.217 139 F HN 0.250 nan 8.300 nan 0.000 0.441 140 L N 7.176 128.346 121.223 -0.089 0.000 2.257 140 L HA 0.449 4.789 4.340 0.000 0.000 0.290 140 L C -0.020 176.796 176.870 -0.090 0.000 1.044 140 L CA -0.328 54.496 54.840 -0.026 0.000 0.810 140 L CB 1.170 43.238 42.059 0.016 0.000 1.193 140 L HN 0.612 nan 8.230 nan 0.000 0.425 141 M N 4.279 123.902 119.600 0.039 0.000 2.247 141 M HA 0.313 4.793 4.480 0.000 0.000 0.326 141 M C 0.438 176.779 176.300 0.068 0.000 1.134 141 M CA -0.424 54.952 55.300 0.126 0.000 1.136 141 M CB 0.904 33.695 32.600 0.319 0.000 1.454 141 M HN 0.552 nan 8.290 nan 0.000 0.467 142 M N 0.058 119.759 119.600 0.169 0.000 2.249 142 M HA -0.193 4.288 4.480 0.000 0.000 0.198 142 M C 0.520 176.822 176.300 0.002 0.000 0.394 142 M CA 0.310 55.708 55.300 0.163 0.000 0.427 142 M CB -2.427 30.333 32.600 0.267 0.000 1.307 142 M HN 0.844 nan 8.290 nan 0.000 0.924 143 S N -0.272 115.455 115.700 0.045 0.000 2.547 143 S HA -0.071 4.399 4.470 0.000 0.000 0.235 143 S C 1.506 176.115 174.600 0.014 0.000 0.980 143 S CA 1.123 59.322 58.200 -0.002 0.000 0.941 143 S CB -0.337 62.885 63.200 0.037 0.000 0.763 143 S HN 0.773 nan 8.310 nan 0.000 0.532 144 H N -0.234 118.827 119.070 -0.014 0.000 2.547 144 H HA 0.194 4.750 4.556 0.000 0.000 0.272 144 H C 1.496 176.813 175.328 -0.018 0.000 0.989 144 H CA 0.549 56.587 56.048 -0.017 0.000 1.214 144 H CB -0.298 29.459 29.762 -0.009 0.000 1.389 144 H HN 0.310 nan 8.280 nan 0.000 0.577 145 M N 1.468 120.742 119.600 -0.543 0.000 2.394 145 M HA 0.163 4.643 4.480 0.000 0.000 0.264 145 M C 1.118 177.303 176.300 -0.192 0.000 1.073 145 M CA 0.511 55.543 55.300 -0.447 0.000 1.111 145 M CB -0.162 32.240 32.600 -0.330 0.000 1.401 145 M HN 0.393 nan 8.290 nan 0.000 0.448 146 I N -2.950 117.530 120.570 -0.150 0.000 2.934 146 I HA 0.563 4.733 4.170 0.000 0.000 0.306 146 I C -2.781 173.281 176.117 -0.092 0.000 1.110 146 I CA -2.495 58.745 61.300 -0.101 0.000 1.019 146 I CB 1.601 39.543 38.000 -0.097 0.000 1.227 146 I HN -0.241 nan 8.210 nan 0.000 0.434 147 P HA 0.194 nan 4.420 nan 0.000 0.272 147 P C 0.516 177.746 177.300 -0.116 0.000 1.230 147 P CA -0.135 62.917 63.100 -0.080 0.000 0.788 147 P CB 0.985 32.647 31.700 -0.064 0.000 0.949 148 A N 2.055 124.795 122.820 -0.132 0.000 1.892 148 A HA -0.270 4.050 4.320 0.000 0.000 0.218 148 A C 1.866 179.311 177.584 -0.231 0.000 1.188 148 A CA 1.990 53.902 52.037 -0.208 0.000 0.631 148 A CB -1.250 17.637 19.000 -0.188 0.000 0.822 148 A HN 0.579 nan 8.150 nan 0.000 0.447 149 E N 0.263 120.372 120.200 -0.153 0.000 2.085 149 E HA -0.152 4.198 4.350 0.000 0.000 0.194 149 E C 2.054 178.583 176.600 -0.118 0.000 0.994 149 E CA 1.369 57.692 56.400 -0.128 0.000 0.801 149 E CB -0.130 29.520 29.700 -0.083 0.000 0.743 149 E HN 0.463 nan 8.360 nan 0.000 0.453 150 K N 0.173 120.511 120.400 -0.103 0.000 2.057 150 K HA -0.075 4.245 4.320 0.000 0.000 0.206 150 K C 2.175 178.717 176.600 -0.097 0.000 1.050 150 K CA 0.566 56.804 56.287 -0.082 0.000 0.935 150 K CB -0.542 31.918 32.500 -0.066 0.000 0.715 150 K HN 0.142 nan 8.250 nan 0.000 0.439 151 L N 1.285 122.421 121.223 -0.146 0.000 2.046 151 L HA -0.123 4.218 4.340 0.000 0.000 0.208 151 L C 2.214 178.999 176.870 -0.142 0.000 1.077 151 L CA 1.855 56.603 54.840 -0.153 0.000 0.747 151 L CB -0.658 41.261 42.059 -0.232 0.000 0.896 151 L HN 0.154 nan 8.230 nan 0.000 0.432 152 A N -1.048 121.605 122.820 -0.278 0.000 1.930 152 A HA -0.206 4.115 4.320 0.000 0.000 0.217 152 A C 2.146 179.732 177.584 0.004 0.000 1.175 152 A CA 1.630 53.568 52.037 -0.164 0.000 0.627 152 A CB -0.567 18.284 19.000 -0.248 0.000 0.815 152 A HN 0.590 nan 8.150 nan 0.000 0.443 153 E N -0.412 119.766 120.200 -0.037 0.000 2.085 153 E HA -0.214 4.136 4.350 0.000 0.000 0.194 153 E C 2.245 178.842 176.600 -0.006 0.000 0.994 153 E CA 1.318 57.707 56.400 -0.018 0.000 0.801 153 E CB -0.130 29.553 29.700 -0.027 0.000 0.743 153 E HN 0.551 nan 8.360 nan 0.000 0.453 154 Q N -0.358 119.445 119.800 0.005 0.000 2.119 154 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 154 Q C 2.340 178.358 176.000 0.030 0.000 0.972 154 Q CA 1.394 57.207 55.803 0.017 0.000 0.847 154 Q CB -0.525 28.225 28.738 0.020 0.000 0.903 154 Q HN 0.378 nan 8.270 nan 0.000 0.433 155 G N 1.288 110.152 108.800 0.108 0.000 2.418 155 G HA2 -0.306 3.655 3.960 0.000 0.000 0.217 155 G HA3 -0.306 3.655 3.960 0.000 0.000 0.217 155 G C 1.626 176.537 174.900 0.017 0.000 1.158 155 G CA 1.208 46.383 45.100 0.125 0.000 0.771 155 G HN 0.284 nan 8.290 nan 0.000 0.545 156 K N 0.277 120.686 120.400 0.016 0.000 2.097 156 K HA 0.088 4.408 4.320 0.000 0.000 0.206 156 K C 2.442 178.956 176.600 -0.144 0.000 1.049 156 K CA 0.771 57.032 56.287 -0.043 0.000 0.933 156 K CB -0.484 32.004 32.500 -0.020 0.000 0.717 156 K HN 0.355 nan 8.250 nan 0.000 0.442 157 L N -0.181 120.928 121.223 -0.190 0.000 1.989 157 L HA -0.220 4.120 4.340 0.000 0.000 0.211 157 L C 2.463 178.847 176.870 -0.810 0.000 1.071 157 L CA 1.760 56.340 54.840 -0.433 0.000 0.749 157 L CB -0.347 41.548 42.059 -0.273 0.000 0.890 157 L HN 0.297 nan 8.230 nan 0.000 0.431 158 M N -0.907 118.448 119.600 -0.408 0.000 2.117 158 M HA -0.245 4.235 4.480 0.000 0.000 0.262 158 M C 2.198 178.393 176.300 -0.176 0.000 1.065 158 M CA 1.664 56.820 55.300 -0.241 0.000 1.114 158 M CB -0.497 32.105 32.600 0.004 0.000 1.361 158 M HN 0.233 nan 8.290 nan 0.000 0.408 159 E N 0.566 120.681 120.200 -0.141 0.000 2.085 159 E HA -0.229 4.122 4.350 0.000 0.000 0.194 159 E C 1.999 178.549 176.600 -0.084 0.000 0.994 159 E CA 1.888 58.241 56.400 -0.079 0.000 0.801 159 E CB -0.003 29.659 29.700 -0.065 0.000 0.743 159 E HN 0.526 nan 8.360 nan 0.000 0.453 160 S N -0.446 115.152 115.700 -0.170 0.000 2.399 160 S HA -0.177 4.293 4.470 0.000 0.000 0.231 160 S C 1.734 176.339 174.600 0.009 0.000 1.022 160 S CA 1.002 59.132 58.200 -0.117 0.000 0.983 160 S CB -0.544 62.557 63.200 -0.164 0.000 0.803 160 S HN 0.373 nan 8.310 nan 0.000 0.480 161 Y N 1.780 122.099 120.300 0.031 0.000 2.516 161 Y HA 0.386 4.936 4.550 0.000 0.000 0.291 161 Y C 2.247 178.165 175.900 0.029 0.000 1.131 161 Y CA -0.385 57.735 58.100 0.033 0.000 1.281 161 Y CB -0.779 37.709 38.460 0.047 0.000 1.013 161 Y HN 0.510 nan 8.280 nan 0.000 0.554 162 G N -1.486 107.400 108.800 0.144 0.000 2.273 162 G HA2 0.009 3.969 3.960 0.000 0.000 0.162 162 G HA3 0.009 3.969 3.960 0.000 0.000 0.162 162 G C 0.255 175.196 174.900 0.069 0.000 1.006 162 G CA -0.419 44.735 45.100 0.090 0.000 0.704 162 G HN 0.508 nan 8.290 nan 0.000 0.487 163 A N 0.826 123.689 122.820 0.072 0.000 2.462 163 A HA 0.623 4.943 4.320 0.000 0.000 0.243 163 A C 1.475 179.070 177.584 0.018 0.000 1.076 163 A CA 1.472 53.541 52.037 0.053 0.000 0.773 163 A CB 0.337 19.373 19.000 0.059 0.000 1.010 163 A HN 1.328 nan 8.150 nan 0.000 0.493 164 T N -1.942 112.619 114.554 0.012 0.000 3.054 164 T HA 0.301 4.651 4.350 0.000 0.000 0.255 164 T C 0.163 174.841 174.700 -0.037 0.000 1.035 164 T CA 0.286 62.379 62.100 -0.011 0.000 0.941 164 T CB -0.686 68.179 68.868 -0.005 0.000 1.026 164 T HN 0.884 nan 8.240 nan 0.000 0.533 165 C N 1.580 120.863 119.300 -0.029 0.000 2.782 165 C HA 0.762 5.222 4.460 0.000 0.000 0.328 165 C C -1.804 173.163 174.990 -0.038 0.000 1.145 165 C CA -1.046 57.933 59.018 -0.066 0.000 1.358 165 C CB 0.672 28.381 27.740 -0.051 0.000 1.841 165 C HN 0.460 nan 8.230 nan 0.000 0.477 166 I N 5.491 125.970 120.570 -0.152 0.000 2.436 166 I HA 0.411 4.581 4.170 0.000 0.000 0.289 166 I C -0.796 175.142 176.117 -0.298 0.000 1.010 166 I CA -0.332 60.859 61.300 -0.182 0.000 1.098 166 I CB 1.188 38.988 38.000 -0.332 0.000 1.266 166 I HN 0.635 nan 8.210 nan 0.000 0.434 167 Y N 5.492 125.635 120.300 -0.262 0.000 2.457 167 Y HA 0.572 5.122 4.550 0.001 0.000 0.333 167 Y C 0.527 176.217 175.900 -0.350 0.000 1.119 167 Y CA -0.902 57.009 58.100 -0.315 0.000 1.143 167 Y CB 1.924 40.210 38.460 -0.290 0.000 1.230 167 Y HN 0.476 nan 8.280 nan 0.000 0.469 168 M N 1.862 121.403 119.600 -0.099 0.000 2.268 168 M HA 0.880 5.360 4.480 0.000 0.000 0.344 168 M C -1.026 175.217 176.300 -0.095 0.000 1.106 168 M CA -0.850 54.455 55.300 0.008 0.000 1.010 168 M CB 1.619 34.359 32.600 0.232 0.000 1.649 168 M HN 0.559 nan 8.290 nan 0.000 0.443 169 A N 1.934 124.620 122.820 -0.224 0.000 2.303 169 A HA 0.439 4.759 4.320 0.000 0.000 0.320 169 A C -0.891 176.737 177.584 0.073 0.000 1.192 169 A CA -0.579 51.372 52.037 -0.144 0.000 0.821 169 A CB 0.802 19.478 19.000 -0.540 0.000 1.188 169 A HN 0.834 nan 8.150 nan 0.000 0.492 170 D N 2.574 123.080 120.400 0.177 0.000 2.619 170 D HA 0.216 4.856 4.640 0.000 0.000 0.224 170 D C 0.887 177.314 176.300 0.212 0.000 1.133 170 D CA 0.300 54.400 54.000 0.165 0.000 1.017 170 D CB -0.080 40.792 40.800 0.119 0.000 1.077 170 D HN 0.319 nan 8.370 nan 0.000 0.503 171 S N 0.380 116.171 115.700 0.151 0.000 2.419 171 S HA -0.077 4.393 4.470 0.000 0.000 0.233 171 S C 1.898 176.311 174.600 -0.311 0.000 1.016 171 S CA 0.938 59.091 58.200 -0.079 0.000 0.974 171 S CB 0.199 63.349 63.200 -0.085 0.000 0.786 171 S HN 0.574 nan 8.310 nan 0.000 0.492 172 G N 0.227 108.956 108.800 -0.119 0.000 3.042 172 G HA2 0.384 4.344 3.960 0.000 0.000 0.212 172 G HA3 0.384 4.344 3.960 0.000 0.000 0.212 172 G C 0.903 175.687 174.900 -0.193 0.000 1.166 172 G CA 0.115 45.097 45.100 -0.197 0.000 0.767 172 G HN 0.738 nan 8.290 nan 0.000 0.546 173 G N -0.300 108.446 108.800 -0.090 0.000 2.356 173 G HA2 0.017 3.978 3.960 0.000 0.000 0.296 173 G HA3 0.017 3.978 3.960 0.000 0.000 0.296 173 G C 0.890 175.733 174.900 -0.096 0.000 1.022 173 G CA 0.521 45.612 45.100 -0.014 0.000 0.961 173 G HN 1.202 nan 8.290 nan 0.000 0.510 174 A N -0.812 121.890 122.820 -0.197 0.000 2.343 174 A HA 0.674 4.994 4.320 0.000 0.000 0.223 174 A C 1.293 178.791 177.584 -0.144 0.000 1.214 174 A CA 0.499 52.374 52.037 -0.271 0.000 0.900 174 A CB 0.206 18.784 19.000 -0.703 0.000 0.942 174 A HN 0.527 nan 8.150 nan 0.000 0.507 175 M N 1.139 120.701 119.600 -0.062 0.000 2.342 175 M HA 0.340 4.821 4.480 0.000 0.000 0.332 175 M C 0.457 176.760 176.300 0.004 0.000 1.166 175 M CA -0.261 55.035 55.300 -0.006 0.000 1.086 175 M CB 1.622 34.242 32.600 0.032 0.000 1.541 175 M HN 0.370 nan 8.290 nan 0.000 0.462 176 S N 1.574 117.280 115.700 0.010 0.000 2.767 176 S HA 0.503 4.973 4.470 0.000 0.000 0.300 176 S C 0.802 175.415 174.600 0.021 0.000 1.123 176 S CA -0.899 57.310 58.200 0.015 0.000 0.992 176 S CB 1.210 64.418 63.200 0.013 0.000 1.138 176 S HN 0.797 nan 8.310 nan 0.000 0.550 177 M N 1.263 120.878 119.600 0.024 0.000 2.149 177 M HA -0.110 4.370 4.480 0.000 0.000 0.261 177 M C 1.580 177.893 176.300 0.022 0.000 1.064 177 M CA 1.392 56.709 55.300 0.028 0.000 1.102 177 M CB -0.718 31.901 32.600 0.032 0.000 1.369 177 M HN 0.609 nan 8.290 nan 0.000 0.408 178 N N 0.390 119.100 118.700 0.017 0.000 2.309 178 N HA -0.121 4.620 4.740 0.000 0.000 0.182 178 N C 1.067 176.581 175.510 0.006 0.000 1.018 178 N CA 1.093 54.150 53.050 0.011 0.000 0.876 178 N CB -0.387 38.105 38.487 0.009 0.000 0.972 178 N HN 0.369 nan 8.380 nan 0.000 0.434 179 D N 0.889 121.294 120.400 0.009 0.000 2.144 179 D HA -0.065 4.575 4.640 0.000 0.000 0.200 179 D C 1.966 178.268 176.300 0.004 0.000 0.978 179 D CA 0.403 54.406 54.000 0.005 0.000 0.833 179 D CB -0.001 40.809 40.800 0.017 0.000 0.961 179 D HN 0.160 nan 8.370 nan 0.000 0.470 180 I N 1.248 121.828 120.570 0.017 0.000 2.179 180 I HA -0.188 3.983 4.170 0.000 0.000 0.242 180 I C 2.374 178.501 176.117 0.016 0.000 1.088 180 I CA 1.049 62.364 61.300 0.025 0.000 1.357 180 I CB -0.927 37.092 38.000 0.033 0.000 1.051 180 I HN 0.004 nan 8.210 nan 0.000 0.409 181 R N 0.645 121.152 120.500 0.010 0.000 2.091 181 R HA -0.189 4.151 4.340 0.000 0.000 0.238 181 R C 1.895 178.189 176.300 -0.011 0.000 1.136 181 R CA 1.603 57.706 56.100 0.005 0.000 0.959 181 R CB -0.413 29.891 30.300 0.006 0.000 0.856 181 R HN 0.393 nan 8.270 nan 0.000 0.437 182 D N 0.311 120.697 120.400 -0.023 0.000 2.123 182 D HA -0.146 4.494 4.640 0.000 0.000 0.196 182 D C 2.003 178.247 176.300 -0.093 0.000 0.992 182 D CA 1.302 55.273 54.000 -0.048 0.000 0.833 182 D CB -0.134 40.637 40.800 -0.049 0.000 0.954 182 D HN 0.208 nan 8.370 nan 0.000 0.455 183 R N -0.448 119.989 120.500 -0.104 0.000 2.073 183 R HA 0.030 4.370 4.340 0.000 0.000 0.229 183 R C 2.320 178.524 176.300 -0.160 0.000 1.120 183 R CA 0.662 56.624 56.100 -0.230 0.000 0.967 183 R CB -0.074 30.128 30.300 -0.163 0.000 0.862 183 R HN 0.116 nan 8.270 nan 0.000 0.436 184 M N 0.365 119.991 119.600 0.043 0.000 2.108 184 M HA -0.161 4.319 4.480 0.000 0.000 0.261 184 M C 2.050 178.398 176.300 0.080 0.000 1.066 184 M CA 1.719 57.107 55.300 0.148 0.000 1.107 184 M CB -0.713 31.931 32.600 0.074 0.000 1.356 184 M HN 0.083 nan 8.290 nan 0.000 0.406 185 R N -0.461 120.043 120.500 0.006 0.000 2.092 185 R HA -0.044 4.296 4.340 0.000 0.000 0.231 185 R C 2.298 178.584 176.300 -0.024 0.000 1.119 185 R CA 1.423 57.521 56.100 -0.004 0.000 0.970 185 R CB -0.449 29.841 30.300 -0.016 0.000 0.864 185 R HN 0.399 nan 8.270 nan 0.000 0.440 186 A N 0.594 123.357 122.820 -0.095 0.000 1.898 186 A HA -0.134 4.186 4.320 0.000 0.000 0.216 186 A C 1.822 179.349 177.584 -0.094 0.000 1.181 186 A CA 1.118 53.070 52.037 -0.142 0.000 0.620 186 A CB -0.537 18.310 19.000 -0.255 0.000 0.819 186 A HN 0.165 nan 8.150 nan 0.000 0.442 187 F N 0.609 120.535 119.950 -0.040 0.000 2.102 187 F HA -0.135 4.393 4.527 0.000 0.000 0.298 187 F C 2.291 178.065 175.800 -0.042 0.000 1.105 187 F CA 1.620 59.593 58.000 -0.046 0.000 1.239 187 F CB -0.257 38.708 39.000 -0.058 0.000 0.991 187 F HN 0.053 nan 8.300 nan 0.000 0.474 188 K N 0.195 120.693 120.400 0.163 0.000 2.209 188 K HA -0.009 4.311 4.320 0.000 0.000 0.204 188 K C 2.196 178.824 176.600 0.045 0.000 1.048 188 K CA 1.054 57.387 56.287 0.077 0.000 0.940 188 K CB -1.008 31.522 32.500 0.050 0.000 0.729 188 K HN 0.261 nan 8.250 nan 0.000 0.451 189 A N 0.916 123.756 122.820 0.034 0.000 1.968 189 A HA -0.082 4.238 4.320 0.000 0.000 0.217 189 A C 2.179 179.772 177.584 0.015 0.000 1.169 189 A CA 1.750 53.794 52.037 0.013 0.000 0.638 189 A CB -0.230 18.767 19.000 -0.004 0.000 0.812 189 A HN 0.165 nan 8.150 nan 0.000 0.446 190 V N -3.551 116.380 119.914 0.028 0.000 3.570 190 V HA 0.391 4.512 4.120 0.000 0.000 0.257 190 V C 0.761 176.872 176.094 0.028 0.000 1.272 190 V CA -0.238 62.075 62.300 0.022 0.000 1.079 190 V CB -0.678 31.154 31.823 0.015 0.000 0.829 190 V HN 0.247 nan 8.190 nan 0.000 0.454 191 L N 1.583 122.834 121.223 0.046 0.000 2.453 191 L HA 0.370 4.711 4.340 0.000 0.000 0.261 191 L C 0.582 177.455 176.870 0.005 0.000 1.179 191 L CA -0.393 54.460 54.840 0.022 0.000 0.813 191 L CB 0.466 42.535 42.059 0.017 0.000 1.110 191 L HN 0.122 nan 8.230 nan 0.000 0.466 192 K N 1.911 122.307 120.400 -0.007 0.000 2.440 192 K HA 0.020 4.340 4.320 0.000 0.000 0.270 192 K C -1.573 175.020 176.600 -0.010 0.000 0.980 192 K CA -1.130 55.152 56.287 -0.008 0.000 0.953 192 K CB 0.229 32.722 32.500 -0.011 0.000 0.925 192 K HN 0.316 nan 8.250 nan 0.000 0.497 193 P HA -0.173 nan 4.420 nan 0.000 0.218 193 P C 0.117 177.408 177.300 -0.015 0.000 1.148 193 P CA 1.363 64.458 63.100 -0.009 0.000 0.822 193 P CB 0.217 31.914 31.700 -0.005 0.000 0.784 194 E N -1.405 118.785 120.200 -0.016 0.000 2.358 194 E HA -0.011 4.339 4.350 0.000 0.000 0.195 194 E C 0.444 177.026 176.600 -0.031 0.000 1.010 194 E CA 0.522 56.911 56.400 -0.019 0.000 0.856 194 E CB -1.186 28.506 29.700 -0.013 0.000 0.795 194 E HN 0.141 nan 8.360 nan 0.000 0.504 195 T N 2.811 117.342 114.554 -0.038 0.000 2.834 195 T HA 0.050 4.400 4.350 0.000 0.000 0.298 195 T C 0.164 174.812 174.700 -0.087 0.000 0.966 195 T CA -0.305 61.761 62.100 -0.057 0.000 1.141 195 T CB 0.491 69.325 68.868 -0.056 0.000 0.905 195 T HN -0.010 nan 8.240 nan 0.000 0.535 196 Q N 2.041 121.776 119.800 -0.108 0.000 2.354 196 Q HA 0.426 4.767 4.340 0.000 0.000 0.244 196 Q C -0.252 175.609 176.000 -0.232 0.000 0.969 196 Q CA -0.270 55.441 55.803 -0.153 0.000 0.885 196 Q CB 1.264 29.902 28.738 -0.166 0.000 1.241 196 Q HN 0.405 nan 8.270 nan 0.000 0.461 197 V N 0.176 119.921 119.914 -0.282 0.000 2.680 197 V HA 0.825 4.945 4.120 0.000 0.000 0.309 197 V C 0.166 175.940 176.094 -0.533 0.000 1.052 197 V CA -0.752 61.301 62.300 -0.411 0.000 0.908 197 V CB 2.122 33.733 31.823 -0.353 0.000 1.001 197 V HN 0.851 nan 8.190 nan 0.000 0.431 198 G N 2.685 110.992 108.800 -0.821 0.000 2.563 198 G HA2 0.688 4.648 3.960 0.000 0.000 0.302 198 G HA3 0.688 4.648 3.960 0.000 0.000 0.302 198 G C -1.408 173.003 174.900 -0.816 0.000 1.301 198 G CA -0.749 43.589 45.100 -1.270 0.000 0.965 198 G HN 0.559 nan 8.290 nan 0.000 0.480 199 M N 1.131 120.488 119.600 -0.406 0.000 2.364 199 M HA 0.599 5.079 4.480 0.000 0.000 0.334 199 M C -1.142 175.268 176.300 0.184 0.000 1.107 199 M CA -0.878 54.382 55.300 -0.066 0.000 0.988 199 M CB 1.594 34.150 32.600 -0.074 0.000 1.673 199 M HN 0.647 nan 8.290 nan 0.000 0.441 200 H N 3.555 122.684 119.070 0.099 0.000 2.854 200 H HA 0.770 5.327 4.556 0.000 0.000 0.275 200 H C -1.503 173.819 175.328 -0.010 0.000 1.198 200 H CA -0.428 55.668 56.048 0.079 0.000 1.489 200 H CB 0.586 30.407 29.762 0.099 0.000 1.519 200 H HN 0.876 nan 8.280 nan 0.000 0.503 201 A N 4.089 126.797 122.820 -0.186 0.000 2.293 201 A HA 0.407 4.728 4.320 0.000 0.000 0.302 201 A C -0.642 176.775 177.584 -0.278 0.000 1.119 201 A CA -0.506 51.461 52.037 -0.117 0.000 0.823 201 A CB 0.604 19.559 19.000 -0.075 0.000 1.097 201 A HN 0.817 nan 8.150 nan 0.000 0.491 202 H N -0.689 118.365 119.070 -0.027 0.000 2.670 202 H HA 0.312 4.868 4.556 0.000 0.000 0.361 202 H C -0.646 174.722 175.328 0.067 0.000 1.169 202 H CA -0.223 55.818 56.048 -0.011 0.000 1.198 202 H CB 1.807 31.555 29.762 -0.023 0.000 1.700 202 H HN 0.892 nan 8.280 nan 0.000 0.542 203 H N 1.259 120.379 119.070 0.082 0.000 2.507 203 H HA 0.119 4.675 4.556 0.000 0.000 0.294 203 H C 0.729 176.075 175.328 0.031 0.000 1.064 203 H CA -0.177 55.890 56.048 0.031 0.000 1.138 203 H CB 0.003 29.773 29.762 0.013 0.000 1.515 203 H HN 0.474 nan 8.280 nan 0.000 0.547 204 N N 0.098 118.827 118.700 0.048 0.000 2.272 204 N HA -0.100 4.640 4.740 0.000 0.000 0.185 204 N C 1.039 176.502 175.510 -0.078 0.000 1.014 204 N CA 0.855 53.890 53.050 -0.025 0.000 0.870 204 N CB 0.202 38.673 38.487 -0.027 0.000 0.975 204 N HN 0.464 nan 8.380 nan 0.000 0.433 205 L N 0.747 121.918 121.223 -0.086 0.000 2.741 205 L HA 0.126 4.466 4.340 0.000 0.000 0.237 205 L C 0.549 177.322 176.870 -0.162 0.000 1.178 205 L CA -0.035 54.751 54.840 -0.089 0.000 0.973 205 L CB -0.172 41.863 42.059 -0.039 0.000 1.255 205 L HN 0.108 nan 8.230 nan 0.000 0.498 206 S N -0.746 114.736 115.700 -0.364 0.000 3.490 206 S HA -0.218 4.252 4.470 0.000 0.000 0.301 206 S C 0.370 174.838 174.600 -0.221 0.000 1.233 206 S CA 0.970 58.810 58.200 -0.600 0.000 0.914 206 S CB -2.233 60.784 63.200 -0.305 0.000 1.047 206 S HN 0.472 nan 8.310 nan 0.000 0.602 207 L N 0.339 121.542 121.223 -0.032 0.000 2.910 207 L HA 0.452 4.793 4.340 0.000 0.000 0.252 207 L C 2.353 179.339 176.870 0.192 0.000 1.195 207 L CA 0.100 54.998 54.840 0.095 0.000 1.003 207 L CB -0.397 41.688 42.059 0.043 0.000 1.328 207 L HN 0.434 nan 8.230 nan 0.000 0.540 208 G N 0.574 109.640 108.800 0.443 0.000 2.446 208 G HA2 -0.194 3.767 3.960 0.000 0.000 0.217 208 G HA3 -0.194 3.767 3.960 0.000 0.000 0.217 208 G C 1.414 176.362 174.900 0.081 0.000 1.168 208 G CA 1.046 46.266 45.100 0.200 0.000 0.771 208 G HN 0.167 nan 8.290 nan 0.000 0.551 209 V N 1.355 121.333 119.914 0.106 0.000 2.379 209 V HA -0.014 4.106 4.120 0.000 0.000 0.245 209 V C 3.308 179.502 176.094 0.166 0.000 1.044 209 V CA 1.804 64.193 62.300 0.147 0.000 1.036 209 V CB -0.754 31.138 31.823 0.116 0.000 0.664 209 V HN 0.476 nan 8.190 nan 0.000 0.453 210 A N 0.644 123.539 122.820 0.126 0.000 1.883 210 A HA -0.260 4.061 4.320 0.000 0.000 0.217 210 A C 2.044 179.689 177.584 0.102 0.000 1.186 210 A CA 2.277 54.373 52.037 0.098 0.000 0.624 210 A CB -0.711 18.333 19.000 0.073 0.000 0.822 210 A HN 0.581 nan 8.150 nan 0.000 0.444 211 N N 0.148 118.902 118.700 0.091 0.000 2.244 211 N HA -0.067 4.673 4.740 0.000 0.000 0.183 211 N C 1.915 177.471 175.510 0.077 0.000 1.016 211 N CA 1.467 54.560 53.050 0.071 0.000 0.866 211 N CB -0.414 38.105 38.487 0.054 0.000 0.980 211 N HN 0.455 nan 8.380 nan 0.000 0.430 212 S N 0.917 116.671 115.700 0.091 0.000 2.368 212 S HA 0.024 4.494 4.470 0.000 0.000 0.224 212 S C 1.906 176.679 174.600 0.289 0.000 1.029 212 S CA 0.432 58.688 58.200 0.094 0.000 0.988 212 S CB 0.014 63.182 63.200 -0.053 0.000 0.838 212 S HN 0.213 nan 8.310 nan 0.000 0.462 213 I N 1.428 122.213 120.570 0.359 0.000 2.179 213 I HA -0.096 4.074 4.170 0.000 0.000 0.242 213 I C 2.272 178.551 176.117 0.269 0.000 1.088 213 I CA 1.117 62.659 61.300 0.403 0.000 1.357 213 I CB -1.370 36.743 38.000 0.188 0.000 1.051 213 I HN 0.158 nan 8.210 nan 0.000 0.409 214 V N 1.277 121.279 119.914 0.146 0.000 2.427 214 V HA -0.211 3.910 4.120 0.000 0.000 0.248 214 V C 2.806 178.911 176.094 0.018 0.000 1.051 214 V CA 1.573 63.917 62.300 0.072 0.000 1.048 214 V CB -1.022 30.835 31.823 0.058 0.000 0.666 214 V HN 0.437 nan 8.190 nan 0.000 0.456 215 A N -0.118 122.717 122.820 0.026 0.000 1.902 215 A HA -0.168 4.153 4.320 0.000 0.000 0.217 215 A C 2.385 179.906 177.584 -0.105 0.000 1.181 215 A CA 2.140 54.163 52.037 -0.023 0.000 0.623 215 A CB -0.665 18.323 19.000 -0.020 0.000 0.818 215 A HN 0.343 nan 8.150 nan 0.000 0.443 216 V N 0.098 119.936 119.914 -0.127 0.000 2.427 216 V HA -0.252 3.869 4.120 0.000 0.000 0.248 216 V C 2.318 177.930 176.094 -0.804 0.000 1.051 216 V CA 2.188 64.240 62.300 -0.414 0.000 1.048 216 V CB -0.878 30.680 31.823 -0.443 0.000 0.666 216 V HN 0.643 nan 8.190 nan 0.000 0.456 217 E N -0.186 119.670 120.200 -0.572 0.000 2.204 217 E HA -0.190 4.160 4.350 0.000 0.000 0.195 217 E C 1.834 178.278 176.600 -0.260 0.000 0.990 217 E CA 0.925 57.018 56.400 -0.511 0.000 0.821 217 E CB -0.044 29.592 29.700 -0.106 0.000 0.750 217 E HN 0.553 nan 8.360 nan 0.000 0.477 218 E N -0.595 119.502 120.200 -0.172 0.000 2.476 218 E HA 0.042 4.392 4.350 0.000 0.000 0.191 218 E C 0.889 177.449 176.600 -0.065 0.000 1.064 218 E CA 0.486 56.842 56.400 -0.072 0.000 0.866 218 E CB 0.977 30.658 29.700 -0.032 0.000 0.952 218 E HN 0.374 nan 8.360 nan 0.000 0.492 219 G N 1.310 110.038 108.800 -0.120 0.000 2.144 219 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 219 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 219 G C 0.420 175.272 174.900 -0.079 0.000 0.988 219 G CA 0.013 45.079 45.100 -0.055 0.000 0.659 219 G HN 0.366 nan 8.290 nan 0.000 0.522 220 C N 0.856 120.081 119.300 -0.126 0.000 2.652 220 C HA 0.534 4.994 4.460 0.000 0.000 0.412 220 C C 1.651 176.567 174.990 -0.123 0.000 1.294 220 C CA 0.429 59.364 59.018 -0.138 0.000 2.127 220 C CB 0.139 27.794 27.740 -0.142 0.000 2.691 220 C HN 0.498 nan 8.230 nan 0.000 0.615 221 D N 2.124 122.441 120.400 -0.139 0.000 2.323 221 D HA 0.078 4.718 4.640 0.000 0.000 0.218 221 D C 0.440 176.711 176.300 -0.049 0.000 0.973 221 D CA 0.752 54.703 54.000 -0.081 0.000 0.890 221 D CB 0.226 40.964 40.800 -0.103 0.000 1.011 221 D HN 0.610 nan 8.370 nan 0.000 0.499 222 R N 0.680 121.081 120.500 -0.166 0.000 2.670 222 R HA 0.612 4.952 4.340 0.000 0.000 0.289 222 R C -0.977 175.261 176.300 -0.103 0.000 0.965 222 R CA -0.631 55.415 56.100 -0.090 0.000 0.899 222 R CB 3.077 33.216 30.300 -0.267 0.000 1.173 222 R HN -0.213 nan 8.270 nan 0.000 0.456 223 V N 2.434 122.368 119.914 0.034 0.000 2.444 223 V HA 0.193 4.313 4.120 0.000 0.000 0.294 223 V C -0.754 175.354 176.094 0.024 0.000 1.022 223 V CA -0.873 61.379 62.300 -0.080 0.000 0.850 223 V CB 1.931 33.536 31.823 -0.364 0.000 0.992 223 V HN 0.644 nan 8.190 nan 0.000 0.426 224 D N 3.440 123.894 120.400 0.091 0.000 2.210 224 D HA 0.813 5.453 4.640 0.000 0.000 0.249 224 D C 0.056 176.271 176.300 -0.142 0.000 1.078 224 D CA 0.427 54.477 54.000 0.083 0.000 0.875 224 D CB 1.949 42.884 40.800 0.225 0.000 1.175 224 D HN 0.889 nan 8.370 nan 0.000 0.440 225 A N 1.071 123.820 122.820 -0.120 0.000 2.581 225 A HA 0.793 5.113 4.320 0.000 0.000 0.290 225 A C -1.134 176.393 177.584 -0.095 0.000 1.119 225 A CA -0.644 51.294 52.037 -0.166 0.000 0.670 225 A CB 1.312 20.206 19.000 -0.176 0.000 1.280 225 A HN 0.535 nan 8.150 nan 0.000 0.425 226 S N -0.633 115.013 115.700 -0.090 0.000 2.579 226 S HA 0.701 5.171 4.470 0.000 0.000 0.272 226 S C -0.947 173.630 174.600 -0.038 0.000 1.141 226 S CA -0.747 57.425 58.200 -0.046 0.000 0.843 226 S CB 0.764 63.946 63.200 -0.031 0.000 1.122 226 S HN 0.858 nan 8.310 nan 0.000 0.468 227 L N 2.035 123.246 121.223 -0.020 0.000 2.462 227 L HA 0.441 4.781 4.340 0.000 0.000 0.272 227 L C 1.333 178.192 176.870 -0.018 0.000 1.166 227 L CA 0.548 55.376 54.840 -0.020 0.000 0.880 227 L CB 0.444 42.494 42.059 -0.015 0.000 1.142 227 L HN 1.334 nan 8.230 nan 0.000 0.473 228 A N 3.000 125.802 122.820 -0.029 0.000 2.945 228 A HA -0.202 4.119 4.320 0.000 0.000 0.263 228 A C 1.449 179.013 177.584 -0.033 0.000 1.293 228 A CA 1.112 53.133 52.037 -0.027 0.000 0.944 228 A CB -2.177 16.816 19.000 -0.011 0.000 1.093 228 A HN 1.711 nan 8.150 nan 0.000 0.786 229 G N -2.876 105.891 108.800 -0.056 0.000 2.168 229 G HA2 -0.155 3.805 3.960 0.000 0.000 0.263 229 G HA3 -0.155 3.805 3.960 0.000 0.000 0.263 229 G C 0.235 175.126 174.900 -0.015 0.000 0.977 229 G CA 1.115 46.173 45.100 -0.069 0.000 0.659 229 G HN 2.124 nan 8.290 nan 0.000 0.533 230 M N 0.921 120.524 119.600 0.005 0.000 2.394 230 M HA 0.432 4.912 4.480 0.000 0.000 0.394 230 M C 0.929 177.261 176.300 0.054 0.000 1.611 230 M CA 1.527 56.847 55.300 0.033 0.000 0.941 230 M CB -0.378 32.256 32.600 0.056 0.000 2.094 230 M HN 1.576 nan 8.290 nan 0.000 0.485 231 G N 3.050 111.897 108.800 0.078 0.000 2.320 231 G HA2 0.545 4.505 3.960 0.000 0.000 0.297 231 G HA3 0.545 4.505 3.960 0.000 0.000 0.297 231 G C -1.661 173.351 174.900 0.187 0.000 1.344 231 G CA -0.563 44.632 45.100 0.158 0.000 0.851 231 G HN 0.997 nan 8.290 nan 0.000 0.567 232 A N -0.684 122.303 122.820 0.278 0.000 2.425 232 A HA 0.800 5.120 4.320 0.000 0.000 0.242 232 A C 1.661 179.251 177.584 0.010 0.000 1.077 232 A CA 1.891 53.965 52.037 0.061 0.000 0.781 232 A CB -0.158 18.718 19.000 -0.206 0.000 1.020 232 A HN 2.899 nan 8.150 nan 0.000 0.494 233 G N 0.256 109.023 108.800 -0.054 0.000 2.527 233 G HA2 0.119 4.079 3.960 0.000 0.000 0.268 233 G HA3 0.119 4.079 3.960 0.000 0.000 0.268 233 G C 1.117 176.034 174.900 0.029 0.000 1.175 233 G CA 1.030 46.104 45.100 -0.044 0.000 0.962 233 G HN 2.188 nan 8.290 nan 0.000 0.560 234 A N 0.662 123.516 122.820 0.056 0.000 2.252 234 A HA 0.600 4.921 4.320 0.000 0.000 0.207 234 A C 2.109 179.788 177.584 0.157 0.000 1.194 234 A CA 1.883 53.975 52.037 0.091 0.000 0.809 234 A CB -1.075 17.968 19.000 0.072 0.000 0.814 234 A HN 2.886 nan 8.150 nan 0.000 0.482 235 G N -0.904 108.003 108.800 0.178 0.000 2.655 235 G HA2 -0.124 3.837 3.960 0.000 0.000 0.680 235 G HA3 -0.124 3.837 3.960 0.000 0.000 0.680 235 G C -0.528 174.452 174.900 0.134 0.000 1.302 235 G CA -0.330 44.864 45.100 0.158 0.000 0.872 235 G HN 0.534 nan 8.290 nan 0.000 0.540 236 N N -0.089 118.557 118.700 -0.090 0.000 2.366 236 N HA 0.606 5.346 4.740 0.000 0.000 0.277 236 N C 0.876 176.220 175.510 -0.276 0.000 1.275 236 N CA 0.309 53.138 53.050 -0.368 0.000 0.964 236 N CB 0.389 38.658 38.487 -0.363 0.000 1.167 236 N HN 1.331 nan 8.380 nan 0.000 0.568 237 A N 1.073 123.703 122.820 -0.315 0.000 2.546 237 A HA 0.168 4.489 4.320 0.000 0.000 0.243 237 A C -2.128 175.310 177.584 -0.242 0.000 1.063 237 A CA -0.733 51.139 52.037 -0.276 0.000 0.757 237 A CB -0.437 18.422 19.000 -0.235 0.000 0.991 237 A HN 0.433 nan 8.150 nan 0.000 0.503 238 P HA 0.067 nan 4.420 nan 0.000 0.276 238 P C 0.799 178.062 177.300 -0.062 0.000 1.264 238 P CA -0.339 62.664 63.100 -0.162 0.000 0.769 238 P CB 0.942 32.530 31.700 -0.186 0.000 0.840 239 L N 5.420 126.619 121.223 -0.040 0.000 1.989 239 L HA -0.221 4.120 4.340 0.000 0.000 0.211 239 L C 2.272 179.170 176.870 0.046 0.000 1.071 239 L CA 2.121 56.974 54.840 0.022 0.000 0.749 239 L CB -1.114 40.947 42.059 0.003 0.000 0.890 239 L HN 0.367 nan 8.230 nan 0.000 0.431 240 E N -0.592 119.605 120.200 -0.004 0.000 2.160 240 E HA -0.173 4.177 4.350 0.000 0.000 0.195 240 E C 1.978 178.557 176.600 -0.034 0.000 0.991 240 E CA 1.917 58.302 56.400 -0.025 0.000 0.810 240 E CB -1.094 28.582 29.700 -0.040 0.000 0.742 240 E HN 0.449 nan 8.360 nan 0.000 0.466 241 V N 0.733 120.634 119.914 -0.022 0.000 2.379 241 V HA -0.162 3.959 4.120 0.000 0.000 0.245 241 V C 2.276 178.352 176.094 -0.030 0.000 1.044 241 V CA 1.624 63.903 62.300 -0.035 0.000 1.036 241 V CB -0.870 30.931 31.823 -0.036 0.000 0.664 241 V HN 0.160 nan 8.190 nan 0.000 0.453 242 F N 0.609 120.496 119.950 -0.105 0.000 2.134 242 F HA -0.180 4.347 4.527 0.000 0.000 0.299 242 F C 2.164 177.893 175.800 -0.118 0.000 1.097 242 F CA 1.595 59.541 58.000 -0.090 0.000 1.264 242 F CB -0.094 38.874 39.000 -0.053 0.000 1.001 242 F HN 0.017 nan 8.300 nan 0.000 0.479 243 I N 0.681 121.175 120.570 -0.128 0.000 2.252 243 I HA -0.207 3.963 4.170 0.000 0.000 0.245 243 I C 2.766 178.638 176.117 -0.408 0.000 1.102 243 I CA 1.341 62.422 61.300 -0.366 0.000 1.385 243 I CB -2.127 35.706 38.000 -0.279 0.000 1.064 243 I HN 0.242 nan 8.210 nan 0.000 0.414 244 A N 0.791 123.463 122.820 -0.247 0.000 1.908 244 A HA -0.158 4.162 4.320 0.000 0.000 0.218 244 A C 2.544 179.978 177.584 -0.250 0.000 1.181 244 A CA 2.013 53.933 52.037 -0.196 0.000 0.627 244 A CB -0.949 17.978 19.000 -0.121 0.000 0.818 244 A HN 0.249 nan 8.150 nan 0.000 0.445 245 V N -0.204 119.517 119.914 -0.322 0.000 2.307 245 V HA -0.223 3.898 4.120 0.000 0.000 0.245 245 V C 3.066 178.822 176.094 -0.564 0.000 1.045 245 V CA 1.884 63.948 62.300 -0.393 0.000 1.024 245 V CB -1.391 30.202 31.823 -0.383 0.000 0.651 245 V HN 0.620 nan 8.190 nan 0.000 0.449 246 A N -0.199 122.194 122.820 -0.711 0.000 1.917 246 A HA -0.329 3.991 4.320 0.000 0.000 0.219 246 A C 2.269 179.685 177.584 -0.279 0.000 1.182 246 A CA 2.338 53.984 52.037 -0.653 0.000 0.633 246 A CB -0.592 18.136 19.000 -0.454 0.000 0.819 246 A HN 0.648 nan 8.150 nan 0.000 0.448 247 E N -0.770 119.335 120.200 -0.159 0.000 2.077 247 E HA -0.207 4.143 4.350 0.000 0.000 0.193 247 E C 2.198 178.763 176.600 -0.057 0.000 0.989 247 E CA 0.999 57.418 56.400 0.033 0.000 0.800 247 E CB -0.029 29.696 29.700 0.041 0.000 0.746 247 E HN 0.368 nan 8.360 nan 0.000 0.452 248 R N 0.121 120.531 120.500 -0.150 0.000 2.115 248 R HA -0.066 4.274 4.340 0.000 0.000 0.230 248 R C 2.278 178.479 176.300 -0.164 0.000 1.111 248 R CA 0.730 56.748 56.100 -0.137 0.000 0.976 248 R CB -0.458 29.752 30.300 -0.149 0.000 0.870 248 R HN 0.352 nan 8.270 nan 0.000 0.445 249 L N -0.355 120.687 121.223 -0.302 0.000 2.554 249 L HA 0.107 4.447 4.340 0.000 0.000 0.226 249 L C 1.017 177.829 176.870 -0.096 0.000 1.137 249 L CA 0.623 55.260 54.840 -0.339 0.000 0.863 249 L CB -0.208 41.301 42.059 -0.918 0.000 0.985 249 L HN 0.366 nan 8.230 nan 0.000 0.451 250 G N -1.295 107.498 108.800 -0.011 0.000 2.147 250 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 250 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 250 G C -0.264 174.823 174.900 0.313 0.000 1.005 250 G CA -0.463 44.713 45.100 0.127 0.000 0.713 250 G HN 0.143 nan 8.290 nan 0.000 0.515 251 W N 0.147 121.500 121.300 0.088 0.000 2.251 251 W HA 0.570 5.230 4.660 0.000 0.000 0.329 251 W C 0.571 177.140 176.519 0.084 0.000 1.234 251 W CA -1.639 55.781 57.345 0.125 0.000 1.228 251 W CB 0.345 29.916 29.460 0.186 0.000 1.135 251 W HN 0.136 nan 8.180 nan 0.000 0.576 252 N N 2.632 121.481 118.700 0.249 0.000 2.807 252 N HA -0.063 4.678 4.740 0.000 0.000 0.259 252 N C 1.179 176.754 175.510 0.109 0.000 1.149 252 N CA 0.093 53.184 53.050 0.068 0.000 1.042 252 N CB -0.349 38.157 38.487 0.032 0.000 1.367 252 N HN 0.472 nan 8.380 nan 0.000 0.516 253 H N 1.129 120.309 119.070 0.183 0.000 2.544 253 H HA 0.158 4.714 4.556 0.001 0.000 0.269 253 H C 0.990 176.398 175.328 0.133 0.000 0.970 253 H CA 0.659 56.825 56.048 0.195 0.000 1.219 253 H CB 0.149 30.031 29.762 0.201 0.000 1.421 253 H HN 0.437 nan 8.280 nan 0.000 0.555 254 G N 1.885 110.579 108.800 -0.177 0.000 2.203 254 G HA2 -0.336 3.625 3.960 0.000 0.000 0.263 254 G HA3 -0.336 3.625 3.960 0.000 0.000 0.263 254 G C 0.435 175.363 174.900 0.046 0.000 1.012 254 G CA 1.024 46.085 45.100 -0.066 0.000 0.749 254 G HN 0.913 nan 8.290 nan 0.000 0.512 255 T N -3.303 111.402 114.554 0.251 0.000 2.883 255 T HA 0.609 4.959 4.350 0.000 0.000 0.284 255 T C -0.721 174.106 174.700 0.212 0.000 1.041 255 T CA -0.070 62.162 62.100 0.219 0.000 1.007 255 T CB 2.557 71.562 68.868 0.228 0.000 1.220 255 T HN 0.091 nan 8.240 nan 0.000 0.552 256 D N 0.476 120.949 120.400 0.122 0.000 2.443 256 D HA 0.318 4.958 4.640 0.000 0.000 0.221 256 D C 1.019 177.385 176.300 0.109 0.000 1.097 256 D CA -0.743 53.326 54.000 0.115 0.000 0.865 256 D CB 0.799 41.644 40.800 0.075 0.000 1.034 256 D HN 0.443 nan 8.370 nan 0.000 0.511 257 L N 5.482 126.779 121.223 0.123 0.000 1.990 257 L HA -0.157 4.183 4.340 0.000 0.000 0.213 257 L C 1.582 178.503 176.870 0.085 0.000 1.072 257 L CA 1.873 56.750 54.840 0.062 0.000 0.755 257 L CB -1.002 41.081 42.059 0.040 0.000 0.889 257 L HN 0.654 nan 8.230 nan 0.000 0.432 258 Y N 0.176 120.477 120.300 0.002 0.000 2.151 258 Y HA -0.303 4.247 4.550 0.001 0.000 0.284 258 Y C 2.481 178.379 175.900 -0.004 0.000 1.166 258 Y CA 2.467 60.565 58.100 -0.003 0.000 1.163 258 Y CB -0.760 37.699 38.460 -0.001 0.000 0.974 258 Y HN 0.272 nan 8.280 nan 0.000 0.511 259 T N 1.081 115.672 114.554 0.063 0.000 2.684 259 T HA -0.213 4.138 4.350 0.000 0.000 0.267 259 T C 2.029 176.686 174.700 -0.072 0.000 1.036 259 T CA 1.865 63.954 62.100 -0.019 0.000 1.148 259 T CB -0.557 68.332 68.868 0.035 0.000 0.863 259 T HN 0.306 nan 8.240 nan 0.000 0.436 260 L N 0.169 121.367 121.223 -0.040 0.000 2.017 260 L HA -0.076 4.264 4.340 0.000 0.000 0.208 260 L C 2.737 179.559 176.870 -0.080 0.000 1.073 260 L CA 1.330 56.143 54.840 -0.046 0.000 0.745 260 L CB -0.582 41.465 42.059 -0.020 0.000 0.894 260 L HN 0.296 nan 8.230 nan 0.000 0.432 261 M N -0.510 119.024 119.600 -0.109 0.000 2.108 261 M HA -0.226 4.254 4.480 0.000 0.000 0.261 261 M C 1.775 177.974 176.300 -0.169 0.000 1.066 261 M CA 1.597 56.819 55.300 -0.129 0.000 1.107 261 M CB -0.535 31.985 32.600 -0.132 0.000 1.356 261 M HN 0.202 nan 8.290 nan 0.000 0.406 262 D N 0.506 120.749 120.400 -0.263 0.000 2.117 262 D HA -0.044 4.596 4.640 0.000 0.000 0.198 262 D C 2.055 178.276 176.300 -0.131 0.000 0.982 262 D CA 1.560 55.417 54.000 -0.238 0.000 0.828 262 D CB -0.226 40.372 40.800 -0.336 0.000 0.967 262 D HN 0.321 nan 8.370 nan 0.000 0.464 263 A N 1.074 123.830 122.820 -0.107 0.000 1.933 263 A HA -0.063 4.257 4.320 0.000 0.000 0.218 263 A C 2.304 179.858 177.584 -0.048 0.000 1.175 263 A CA 2.166 54.164 52.037 -0.063 0.000 0.628 263 A CB -0.695 18.275 19.000 -0.050 0.000 0.814 263 A HN 0.228 nan 8.150 nan 0.000 0.444 264 A N -0.307 122.482 122.820 -0.053 0.000 1.902 264 A HA -0.181 4.139 4.320 0.000 0.000 0.217 264 A C 1.754 179.319 177.584 -0.031 0.000 1.181 264 A CA 2.085 54.100 52.037 -0.037 0.000 0.623 264 A CB -0.447 18.528 19.000 -0.041 0.000 0.818 264 A HN 0.440 nan 8.150 nan 0.000 0.443 265 D N -1.044 119.330 120.400 -0.044 0.000 2.301 265 D HA 0.029 4.670 4.640 0.000 0.000 0.206 265 D C 0.895 177.178 176.300 -0.028 0.000 0.979 265 D CA 0.659 54.639 54.000 -0.034 0.000 0.874 265 D CB -0.060 40.715 40.800 -0.041 0.000 0.968 265 D HN 0.328 nan 8.370 nan 0.000 0.510 266 D N -0.581 119.796 120.400 -0.037 0.000 2.327 266 D HA 0.144 4.784 4.640 0.000 0.000 0.205 266 D C 1.916 178.207 176.300 -0.014 0.000 0.989 266 D CA 0.321 54.304 54.000 -0.027 0.000 0.873 266 D CB 0.795 41.572 40.800 -0.038 0.000 0.955 266 D HN 0.260 nan 8.370 nan 0.000 0.515 267 I N -0.542 120.019 120.570 -0.014 0.000 3.136 267 I HA -0.050 4.120 4.170 0.000 0.000 0.262 267 I C 2.100 178.228 176.117 0.019 0.000 1.132 267 I CA 0.229 61.529 61.300 0.001 0.000 1.450 267 I CB 0.129 38.124 38.000 -0.008 0.000 1.315 267 I HN -0.215 nan 8.210 nan 0.000 0.460 268 V N 1.043 120.967 119.914 0.016 0.000 2.302 268 V HA -0.129 3.991 4.120 0.000 0.000 0.243 268 V C 2.547 178.661 176.094 0.033 0.000 1.036 268 V CA 1.579 63.904 62.300 0.041 0.000 1.020 268 V CB -0.714 31.129 31.823 0.034 0.000 0.657 268 V HN 0.329 nan 8.190 nan 0.000 0.453 269 R N 0.564 121.071 120.500 0.012 0.000 2.105 269 R HA -0.159 4.181 4.340 0.000 0.000 0.239 269 R C -0.322 175.981 176.300 0.006 0.000 1.135 269 R CA 1.862 57.966 56.100 0.006 0.000 0.967 269 R CB -1.164 29.134 30.300 -0.002 0.000 0.861 269 R HN 0.431 nan 8.270 nan 0.000 0.442 270 P HA -0.073 nan 4.420 nan 0.000 0.226 270 P C 0.639 177.947 177.300 0.013 0.000 1.153 270 P CA 0.975 64.081 63.100 0.009 0.000 0.777 270 P CB 0.064 31.771 31.700 0.011 0.000 0.794 271 L N -1.594 119.642 121.223 0.022 0.000 2.492 271 L HA 0.000 4.341 4.340 0.000 0.000 0.223 271 L C 1.100 177.958 176.870 -0.021 0.000 1.132 271 L CA 0.395 55.245 54.840 0.017 0.000 0.850 271 L CB -0.612 41.483 42.059 0.060 0.000 0.966 271 L HN 0.048 nan 8.230 nan 0.000 0.454 272 Q N 0.821 120.610 119.800 -0.019 0.000 2.352 272 Q HA -0.036 4.305 4.340 0.000 0.000 0.260 272 Q C 0.339 176.321 176.000 -0.030 0.000 0.976 272 Q CA 0.091 55.873 55.803 -0.034 0.000 0.881 272 Q CB 1.059 29.785 28.738 -0.020 0.000 1.235 272 Q HN 0.217 nan 8.270 nan 0.000 0.419 273 D N 1.305 121.681 120.400 -0.040 0.000 2.840 273 D HA -0.050 4.590 4.640 0.000 0.000 0.277 273 D C 0.307 176.591 176.300 -0.025 0.000 1.066 273 D CA 0.183 54.165 54.000 -0.030 0.000 0.979 273 D CB 0.135 40.915 40.800 -0.033 0.000 1.157 273 D HN 0.178 nan 8.370 nan 0.000 0.466 274 R N 2.371 122.853 120.500 -0.031 0.000 2.216 274 R HA 0.287 4.628 4.340 0.000 0.000 0.332 274 R C -2.438 173.852 176.300 -0.017 0.000 1.056 274 R CA -1.568 54.518 56.100 -0.023 0.000 0.901 274 R CB 0.474 30.757 30.300 -0.029 0.000 1.039 274 R HN 0.110 nan 8.270 nan 0.000 0.456 275 P HA -0.010 nan 4.420 nan 0.000 0.268 275 P C -0.378 176.925 177.300 0.005 0.000 1.204 275 P CA -0.133 62.965 63.100 -0.002 0.000 0.768 275 P CB 0.742 32.443 31.700 0.001 0.000 0.842 276 V N 5.624 125.544 119.914 0.011 0.000 2.338 276 V HA 0.202 4.322 4.120 0.000 0.000 0.255 276 V C 1.049 177.170 176.094 0.044 0.000 1.082 276 V CA 0.314 62.630 62.300 0.026 0.000 0.951 276 V CB -1.196 30.643 31.823 0.026 0.000 1.102 276 V HN 0.720 nan 8.190 nan 0.000 0.489 277 R N 2.713 123.240 120.500 0.045 0.000 2.733 277 R HA 0.694 5.034 4.340 0.000 0.000 0.272 277 R C -1.945 174.375 176.300 0.033 0.000 1.029 277 R CA -1.006 55.125 56.100 0.052 0.000 0.888 277 R CB 1.734 32.052 30.300 0.029 0.000 1.251 277 R HN 0.077 nan 8.270 nan 0.000 0.464 278 V N 2.486 122.407 119.914 0.011 0.000 2.408 278 V HA 0.269 4.389 4.120 0.000 0.000 0.267 278 V C -0.550 175.529 176.094 -0.024 0.000 1.047 278 V CA 0.194 62.475 62.300 -0.030 0.000 0.937 278 V CB 0.367 32.134 31.823 -0.093 0.000 0.999 278 V HN 0.915 nan 8.190 nan 0.000 0.472 279 D N 3.313 123.700 120.400 -0.021 0.000 2.752 279 D HA 0.266 4.906 4.640 0.000 0.000 0.313 279 D C 0.965 177.252 176.300 -0.022 0.000 1.225 279 D CA -0.916 53.072 54.000 -0.019 0.000 0.976 279 D CB 0.826 41.620 40.800 -0.010 0.000 1.443 279 D HN 0.114 nan 8.370 nan 0.000 0.515 280 R N -0.217 120.270 120.500 -0.022 0.000 2.113 280 R HA -0.239 4.102 4.340 0.000 0.000 0.244 280 R C 1.196 177.487 176.300 -0.015 0.000 1.142 280 R CA 2.183 58.267 56.100 -0.025 0.000 0.953 280 R CB -0.166 30.120 30.300 -0.022 0.000 0.860 280 R HN 0.488 nan 8.270 nan 0.000 0.438 281 E N -0.580 119.617 120.200 -0.004 0.000 2.072 281 E HA -0.114 4.237 4.350 0.000 0.000 0.190 281 E C 2.052 178.656 176.600 0.008 0.000 0.982 281 E CA 2.028 58.433 56.400 0.008 0.000 0.803 281 E CB -0.158 29.550 29.700 0.014 0.000 0.755 281 E HN 0.631 nan 8.360 nan 0.000 0.453 282 T N -0.668 113.886 114.554 -0.001 0.000 2.942 282 T HA -0.054 4.296 4.350 0.000 0.000 0.265 282 T C 1.852 176.545 174.700 -0.012 0.000 1.062 282 T CA 0.591 62.688 62.100 -0.006 0.000 1.139 282 T CB -0.265 68.601 68.868 -0.003 0.000 0.883 282 T HN 0.067 nan 8.240 nan 0.000 0.468 283 L N 2.406 123.620 121.223 -0.016 0.000 2.079 283 L HA 0.221 4.561 4.340 0.000 0.000 0.210 283 L C 2.616 179.499 176.870 0.022 0.000 1.081 283 L CA 1.986 56.818 54.840 -0.015 0.000 0.752 283 L CB -1.265 40.771 42.059 -0.038 0.000 0.896 283 L HN 0.372 nan 8.230 nan 0.000 0.433 284 G N -0.414 108.399 108.800 0.022 0.000 2.442 284 G HA2 -0.254 3.707 3.960 0.000 0.000 0.219 284 G HA3 -0.254 3.707 3.960 0.000 0.000 0.219 284 G C 1.603 176.542 174.900 0.065 0.000 1.141 284 G CA 1.135 46.273 45.100 0.063 0.000 0.763 284 G HN 0.458 nan 8.290 nan 0.000 0.554 285 L N 0.597 121.832 121.223 0.021 0.000 2.017 285 L HA -0.014 4.327 4.340 0.000 0.000 0.208 285 L C 3.164 180.005 176.870 -0.048 0.000 1.073 285 L CA 1.255 56.084 54.840 -0.018 0.000 0.745 285 L CB -0.660 41.366 42.059 -0.055 0.000 0.894 285 L HN 0.327 nan 8.230 nan 0.000 0.432 286 G N -1.542 107.239 108.800 -0.032 0.000 2.403 286 G HA2 -0.312 3.649 3.960 0.000 0.000 0.216 286 G HA3 -0.312 3.649 3.960 0.000 0.000 0.216 286 G C 1.482 176.362 174.900 -0.032 0.000 1.154 286 G CA 0.439 45.504 45.100 -0.059 0.000 0.784 286 G HN 0.314 nan 8.290 nan 0.000 0.538 287 Y N 1.874 122.125 120.300 -0.082 0.000 2.200 287 Y HA 0.125 4.676 4.550 0.000 0.000 0.290 287 Y C 2.722 178.586 175.900 -0.060 0.000 1.137 287 Y CA 1.319 59.382 58.100 -0.062 0.000 1.163 287 Y CB -0.143 38.290 38.460 -0.044 0.000 0.988 287 Y HN 0.213 nan 8.280 nan 0.000 0.518 288 A N -0.608 122.169 122.820 -0.072 0.000 2.178 288 A HA 0.330 4.651 4.320 0.000 0.000 0.211 288 A C 1.687 179.208 177.584 -0.105 0.000 1.157 288 A CA 0.670 52.624 52.037 -0.138 0.000 0.780 288 A CB -1.111 17.856 19.000 -0.056 0.000 0.828 288 A HN 0.893 nan 8.150 nan 0.000 0.476 289 G N -0.521 108.195 108.800 -0.141 0.000 2.272 289 G HA2 -0.135 3.825 3.960 0.000 0.000 0.280 289 G HA3 -0.135 3.825 3.960 0.000 0.000 0.280 289 G C -0.065 174.830 174.900 -0.008 0.000 1.067 289 G CA 0.224 45.203 45.100 -0.203 0.000 0.902 289 G HN 0.762 nan 8.290 nan 0.000 0.500 290 V N 0.369 120.251 119.914 -0.053 0.000 2.539 290 V HA 0.433 4.553 4.120 0.000 0.000 0.292 290 V C 0.777 176.754 176.094 -0.194 0.000 1.045 290 V CA -1.206 61.061 62.300 -0.056 0.000 0.945 290 V CB 1.449 33.277 31.823 0.009 0.000 0.993 290 V HN 0.372 nan 8.190 nan 0.000 0.464 291 Y N 3.073 123.051 120.300 -0.536 0.000 2.852 291 Y HA -0.124 4.427 4.550 0.000 0.000 0.343 291 Y C 1.809 177.354 175.900 -0.592 0.000 1.280 291 Y CA 0.878 58.580 58.100 -0.663 0.000 1.604 291 Y CB 0.692 38.537 38.460 -1.025 0.000 1.216 291 Y HN 0.791 nan 8.280 nan 0.000 0.541 292 S N 2.086 117.320 115.700 -0.776 0.000 2.400 292 S HA -0.220 4.250 4.470 0.000 0.000 0.232 292 S C 2.103 176.492 174.600 -0.351 0.000 1.025 292 S CA 1.406 59.284 58.200 -0.537 0.000 0.993 292 S CB -0.371 62.389 63.200 -0.733 0.000 0.808 292 S HN 0.858 nan 8.310 nan 0.000 0.478 293 S N 0.962 116.427 115.700 -0.393 0.000 2.507 293 S HA 0.005 4.476 4.470 0.000 0.000 0.235 293 S C 1.351 176.131 174.600 0.301 0.000 0.988 293 S CA 0.449 58.515 58.200 -0.223 0.000 0.944 293 S CB -0.637 62.356 63.200 -0.345 0.000 0.762 293 S HN 0.356 nan 8.310 nan 0.000 0.526 294 F N 1.442 121.474 119.950 0.137 0.000 2.408 294 F HA 0.135 4.662 4.527 0.001 0.000 0.300 294 F C 1.935 177.817 175.800 0.136 0.000 1.090 294 F CA -0.576 57.538 58.000 0.189 0.000 1.427 294 F CB -1.309 37.778 39.000 0.144 0.000 1.070 294 F HN 0.272 nan 8.300 nan 0.000 0.549 295 L N 0.884 122.241 121.223 0.223 0.000 1.978 295 L HA -0.251 4.089 4.340 0.000 0.000 0.218 295 L C 2.561 179.476 176.870 0.075 0.000 1.075 295 L CA 2.000 56.907 54.840 0.113 0.000 0.767 295 L CB -0.490 41.589 42.059 0.033 0.000 0.890 295 L HN -0.065 nan 8.230 nan 0.000 0.434 296 R N -1.182 119.321 120.500 0.006 0.000 2.148 296 R HA -0.071 4.270 4.340 0.000 0.000 0.223 296 R C 2.211 178.443 176.300 -0.112 0.000 1.088 296 R CA 1.099 57.147 56.100 -0.087 0.000 0.985 296 R CB -0.945 29.251 30.300 -0.174 0.000 0.880 296 R HN 0.628 nan 8.270 nan 0.000 0.451 297 H N 0.554 119.683 119.070 0.098 0.000 2.389 297 H HA 0.072 4.628 4.556 0.000 0.000 0.299 297 H C 1.989 177.349 175.328 0.054 0.000 1.081 297 H CA 1.372 57.465 56.048 0.076 0.000 1.345 297 H CB 0.010 29.817 29.762 0.074 0.000 1.393 297 H HN 0.199 nan 8.280 nan 0.000 0.520 298 A N 1.349 124.272 122.820 0.172 0.000 1.898 298 A HA -0.154 4.166 4.320 0.000 0.000 0.216 298 A C 2.296 179.933 177.584 0.089 0.000 1.181 298 A CA 1.386 53.493 52.037 0.117 0.000 0.620 298 A CB -0.301 18.773 19.000 0.124 0.000 0.819 298 A HN 0.421 nan 8.150 nan 0.000 0.442 299 E N -0.309 119.931 120.200 0.067 0.000 2.077 299 E HA -0.163 4.188 4.350 0.000 0.000 0.193 299 E C 1.877 178.501 176.600 0.040 0.000 0.989 299 E CA 1.224 57.649 56.400 0.042 0.000 0.800 299 E CB -0.310 29.401 29.700 0.019 0.000 0.746 299 E HN 0.705 nan 8.360 nan 0.000 0.452 300 I N 1.167 121.761 120.570 0.040 0.000 2.179 300 I HA -0.278 3.892 4.170 0.000 0.000 0.242 300 I C 2.565 178.715 176.117 0.056 0.000 1.088 300 I CA 1.093 62.416 61.300 0.039 0.000 1.357 300 I CB -0.286 37.744 38.000 0.050 0.000 1.051 300 I HN 0.074 nan 8.210 nan 0.000 0.409 301 A N 0.576 123.460 122.820 0.108 0.000 1.930 301 A HA -0.119 4.201 4.320 0.000 0.000 0.217 301 A C 2.533 180.239 177.584 0.203 0.000 1.175 301 A CA 1.685 53.838 52.037 0.193 0.000 0.627 301 A CB -0.811 18.319 19.000 0.216 0.000 0.815 301 A HN 0.428 nan 8.150 nan 0.000 0.443 302 A N -0.017 122.879 122.820 0.127 0.000 1.902 302 A HA 0.127 4.447 4.320 0.000 0.000 0.217 302 A C 2.500 180.127 177.584 0.071 0.000 1.181 302 A CA 2.163 54.263 52.037 0.105 0.000 0.623 302 A CB -1.003 18.038 19.000 0.069 0.000 0.818 302 A HN 1.049 nan 8.150 nan 0.000 0.443 303 A N -0.351 122.490 122.820 0.035 0.000 1.930 303 A HA -0.144 4.176 4.320 0.000 0.000 0.217 303 A C 2.137 179.695 177.584 -0.043 0.000 1.175 303 A CA 1.971 54.008 52.037 0.000 0.000 0.627 303 A CB -0.419 18.576 19.000 -0.007 0.000 0.815 303 A HN 0.575 nan 8.150 nan 0.000 0.443 304 K N -1.719 118.620 120.400 -0.102 0.000 2.057 304 K HA -0.135 4.186 4.320 0.000 0.000 0.206 304 K C 1.108 177.493 176.600 -0.358 0.000 1.050 304 K CA 1.574 57.687 56.287 -0.290 0.000 0.935 304 K CB -0.240 31.962 32.500 -0.497 0.000 0.715 304 K HN 0.523 nan 8.250 nan 0.000 0.439 305 Y N 1.007 121.309 120.300 0.003 0.000 2.457 305 Y HA 0.203 4.754 4.550 0.001 0.000 0.263 305 Y C -0.161 175.741 175.900 0.003 0.000 1.164 305 Y CA -0.331 57.770 58.100 0.001 0.000 1.274 305 Y CB 0.262 38.722 38.460 -0.001 0.000 1.097 305 Y HN 0.129 nan 8.280 nan 0.000 0.523 306 N N 0.691 119.450 118.700 0.098 0.000 2.738 306 N HA -0.194 4.546 4.740 0.000 0.000 0.249 306 N C -0.942 174.611 175.510 0.072 0.000 1.047 306 N CA 0.721 53.809 53.050 0.064 0.000 0.707 306 N CB -1.618 36.897 38.487 0.046 0.000 0.937 306 N HN 0.361 nan 8.380 nan 0.000 0.545 307 L N -0.130 121.144 121.223 0.086 0.000 2.304 307 L HA 0.418 4.758 4.340 0.000 0.000 0.268 307 L C 0.879 177.780 176.870 0.052 0.000 1.010 307 L CA -0.894 53.986 54.840 0.067 0.000 0.813 307 L CB 1.209 43.312 42.059 0.072 0.000 1.315 307 L HN -0.119 nan 8.230 nan 0.000 0.445 308 K N 0.030 120.454 120.400 0.041 0.000 2.322 308 K HA 0.139 4.459 4.320 0.000 0.000 0.283 308 K C 0.710 177.334 176.600 0.040 0.000 1.042 308 K CA -0.211 56.097 56.287 0.034 0.000 0.958 308 K CB 1.197 33.713 32.500 0.027 0.000 0.984 308 K HN 0.556 nan 8.250 nan 0.000 0.473 309 T N 2.665 117.243 114.554 0.039 0.000 2.720 309 T HA -0.187 4.163 4.350 0.000 0.000 0.268 309 T C 1.685 176.411 174.700 0.044 0.000 1.037 309 T CA 1.172 63.299 62.100 0.046 0.000 1.144 309 T CB -0.082 68.810 68.868 0.041 0.000 0.864 309 T HN 0.452 nan 8.240 nan 0.000 0.444 310 L N 1.570 122.813 121.223 0.033 0.000 2.079 310 L HA -0.130 4.210 4.340 0.000 0.000 0.210 310 L C 1.820 178.711 176.870 0.035 0.000 1.081 310 L CA 1.843 56.701 54.840 0.031 0.000 0.752 310 L CB -0.686 41.384 42.059 0.018 0.000 0.896 310 L HN 0.101 nan 8.230 nan 0.000 0.433 311 D N -0.464 119.958 120.400 0.035 0.000 2.117 311 D HA -0.173 4.467 4.640 0.000 0.000 0.197 311 D C 2.314 178.638 176.300 0.039 0.000 0.987 311 D CA 1.727 55.751 54.000 0.039 0.000 0.829 311 D CB -0.123 40.700 40.800 0.037 0.000 0.961 311 D HN 0.435 nan 8.370 nan 0.000 0.460 312 I N 0.441 121.035 120.570 0.040 0.000 2.179 312 I HA -0.230 3.940 4.170 0.000 0.000 0.242 312 I C 2.375 178.523 176.117 0.050 0.000 1.088 312 I CA 0.739 62.064 61.300 0.041 0.000 1.357 312 I CB -0.155 37.873 38.000 0.046 0.000 1.051 312 I HN -0.019 nan 8.210 nan 0.000 0.409 313 L N -0.187 121.071 121.223 0.059 0.000 2.093 313 L HA -0.160 4.181 4.340 0.000 0.000 0.208 313 L C 2.589 179.472 176.870 0.021 0.000 1.085 313 L CA 0.857 55.739 54.840 0.071 0.000 0.755 313 L CB -0.584 41.517 42.059 0.071 0.000 0.904 313 L HN 0.089 nan 8.230 nan 0.000 0.435 314 V N -0.030 119.878 119.914 -0.009 0.000 2.343 314 V HA -0.267 3.853 4.120 0.000 0.000 0.247 314 V C 2.511 178.461 176.094 -0.240 0.000 1.051 314 V CA 1.976 64.207 62.300 -0.114 0.000 1.036 314 V CB -0.422 31.376 31.823 -0.041 0.000 0.654 314 V HN 0.430 nan 8.190 nan 0.000 0.451 315 E N 0.429 120.601 120.200 -0.047 0.000 2.106 315 E HA -0.159 4.191 4.350 0.000 0.000 0.192 315 E C 2.012 178.634 176.600 0.038 0.000 0.984 315 E CA 1.239 57.669 56.400 0.051 0.000 0.806 315 E CB -0.406 29.348 29.700 0.090 0.000 0.750 315 E HN 0.556 nan 8.360 nan 0.000 0.458 316 L N -0.349 120.899 121.223 0.043 0.000 2.042 316 L HA -0.124 4.217 4.340 0.000 0.000 0.210 316 L C 2.454 179.374 176.870 0.084 0.000 1.076 316 L CA 1.394 56.293 54.840 0.099 0.000 0.749 316 L CB -0.759 41.416 42.059 0.192 0.000 0.893 316 L HN 0.341 nan 8.230 nan 0.000 0.432 317 G N -1.360 107.437 108.800 -0.005 0.000 2.422 317 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 317 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 317 G C 1.342 176.237 174.900 -0.007 0.000 1.146 317 G CA 0.539 45.618 45.100 -0.035 0.000 0.769 317 G HN 0.382 nan 8.290 nan 0.000 0.547 318 H N 0.521 119.623 119.070 0.052 0.000 2.423 318 H HA 0.084 4.640 4.556 0.000 0.000 0.297 318 H C 2.583 177.932 175.328 0.034 0.000 1.075 318 H CA 0.839 56.908 56.048 0.036 0.000 1.342 318 H CB 0.032 29.812 29.762 0.030 0.000 1.395 318 H HN 0.243 nan 8.280 nan 0.000 0.530 319 R N 0.795 121.386 120.500 0.153 0.000 2.276 319 R HA 0.029 4.370 4.340 0.000 0.000 0.203 319 R C 0.218 176.564 176.300 0.077 0.000 1.017 319 R CA -0.010 56.148 56.100 0.097 0.000 1.010 319 R CB 0.105 30.453 30.300 0.079 0.000 0.900 319 R HN 0.265 nan 8.270 nan 0.000 0.469 320 R N 0.664 121.215 120.500 0.085 0.000 3.209 320 R HA -0.117 4.223 4.340 0.000 0.000 0.252 320 R C -0.213 176.117 176.300 0.050 0.000 0.958 320 R CA 0.444 56.583 56.100 0.066 0.000 0.651 320 R CB -1.206 29.121 30.300 0.045 0.000 1.142 320 R HN 0.124 nan 8.270 nan 0.000 0.441 321 M N 0.436 120.094 119.600 0.098 0.000 2.228 321 M HA 0.323 4.803 4.480 0.000 0.000 0.326 321 M C 1.212 177.535 176.300 0.039 0.000 1.122 321 M CA -0.221 55.145 55.300 0.111 0.000 1.161 321 M CB 0.722 33.500 32.600 0.297 0.000 1.437 321 M HN 0.144 nan 8.290 nan 0.000 0.465 322 V N -0.980 118.905 119.914 -0.049 0.000 3.234 322 V HA 0.931 5.052 4.120 0.000 0.000 0.317 322 V C 0.432 176.373 176.094 -0.255 0.000 1.147 322 V CA -0.997 61.181 62.300 -0.204 0.000 1.037 322 V CB 0.775 32.275 31.823 -0.539 0.000 1.148 322 V HN 0.940 nan 8.190 nan 0.000 0.455 323 G N -0.376 108.108 108.800 -0.526 0.000 2.391 323 G HA2 0.460 4.420 3.960 0.000 0.000 0.234 323 G HA3 0.460 4.420 3.960 0.000 0.000 0.234 323 G C 1.118 175.743 174.900 -0.457 0.000 1.284 323 G CA 0.439 44.824 45.100 -1.192 0.000 0.873 323 G HN 2.439 nan 8.290 nan 0.000 0.549 324 G N 0.768 109.386 108.800 -0.303 0.000 2.195 324 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 324 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 324 G C 0.834 175.877 174.900 0.238 0.000 0.984 324 G CA 0.528 45.648 45.100 0.033 0.000 0.633 324 G HN 0.767 nan 8.290 nan 0.000 0.525 325 Q N 0.144 120.067 119.800 0.204 0.000 2.297 325 Q HA 0.326 4.667 4.340 0.000 0.000 0.265 325 Q C 1.449 177.319 176.000 -0.216 0.000 0.904 325 Q CA -0.024 55.819 55.803 0.066 0.000 0.969 325 Q CB 0.213 29.010 28.738 0.098 0.000 1.115 325 Q HN 0.544 nan 8.270 nan 0.000 0.433 326 E N 1.415 121.492 120.200 -0.204 0.000 2.171 326 E HA -0.227 4.123 4.350 0.000 0.000 0.197 326 E C 1.495 177.871 176.600 -0.374 0.000 0.997 326 E CA 1.618 57.739 56.400 -0.465 0.000 0.810 326 E CB 0.080 29.580 29.700 -0.334 0.000 0.738 326 E HN 0.528 nan 8.360 nan 0.000 0.467 327 D N -0.206 120.042 120.400 -0.254 0.000 2.218 327 D HA -0.197 4.443 4.640 0.000 0.000 0.204 327 D C 1.434 177.627 176.300 -0.177 0.000 0.976 327 D CA 0.849 54.730 54.000 -0.199 0.000 0.853 327 D CB -0.199 40.505 40.800 -0.159 0.000 0.939 327 D HN 0.199 nan 8.370 nan 0.000 0.481 328 M N 0.279 119.764 119.600 -0.192 0.000 2.476 328 M HA 0.068 4.548 4.480 0.000 0.000 0.262 328 M C 2.305 178.504 176.300 -0.169 0.000 1.079 328 M CA 0.271 55.481 55.300 -0.150 0.000 1.104 328 M CB -0.533 32.001 32.600 -0.110 0.000 1.409 328 M HN 0.107 nan 8.290 nan 0.000 0.467 329 I N -0.526 119.896 120.570 -0.247 0.000 2.163 329 I HA -0.267 3.903 4.170 0.000 0.000 0.243 329 I C 2.319 178.375 176.117 -0.102 0.000 1.085 329 I CA 1.080 62.273 61.300 -0.178 0.000 1.347 329 I CB -0.549 37.336 38.000 -0.193 0.000 1.044 329 I HN 0.013 nan 8.210 nan 0.000 0.408 330 V N 0.699 120.557 119.914 -0.093 0.000 2.515 330 V HA -0.287 3.833 4.120 0.000 0.000 0.250 330 V C 2.139 178.139 176.094 -0.157 0.000 1.058 330 V CA 2.151 64.401 62.300 -0.083 0.000 1.064 330 V CB -0.650 31.164 31.823 -0.016 0.000 0.675 330 V HN 0.455 nan 8.190 nan 0.000 0.461 331 D N 0.085 120.410 120.400 -0.125 0.000 2.104 331 D HA -0.169 4.472 4.640 0.000 0.000 0.194 331 D C 2.046 178.277 176.300 -0.115 0.000 0.994 331 D CA 1.604 55.535 54.000 -0.115 0.000 0.830 331 D CB -0.069 40.678 40.800 -0.088 0.000 0.959 331 D HN 0.197 nan 8.370 nan 0.000 0.452 332 V N 0.545 120.401 119.914 -0.096 0.000 2.358 332 V HA -0.201 3.919 4.120 0.000 0.000 0.246 332 V C 2.522 178.553 176.094 -0.104 0.000 1.047 332 V CA 1.725 63.982 62.300 -0.071 0.000 1.035 332 V CB -0.884 30.918 31.823 -0.035 0.000 0.658 332 V HN 0.354 nan 8.190 nan 0.000 0.452 333 A N -0.175 122.555 122.820 -0.150 0.000 1.892 333 A HA -0.220 4.100 4.320 0.000 0.000 0.218 333 A C 2.206 179.593 177.584 -0.329 0.000 1.188 333 A CA 2.089 53.993 52.037 -0.223 0.000 0.631 333 A CB -0.624 18.201 19.000 -0.291 0.000 0.822 333 A HN 0.508 nan 8.150 nan 0.000 0.447 334 L N -0.697 120.285 121.223 -0.401 0.000 2.083 334 L HA -0.187 4.153 4.340 0.000 0.000 0.209 334 L C 2.024 178.790 176.870 -0.173 0.000 1.083 334 L CA 1.415 56.054 54.840 -0.334 0.000 0.752 334 L CB -0.603 41.287 42.059 -0.281 0.000 0.899 334 L HN 0.292 nan 8.230 nan 0.000 0.433 335 D N -0.064 120.260 120.400 -0.127 0.000 2.178 335 D HA -0.112 4.528 4.640 0.000 0.000 0.202 335 D C 2.380 178.647 176.300 -0.056 0.000 0.974 335 D CA 1.016 54.972 54.000 -0.074 0.000 0.841 335 D CB -0.047 40.722 40.800 -0.052 0.000 0.953 335 D HN 0.259 nan 8.370 nan 0.000 0.478 336 L N 0.001 121.187 121.223 -0.062 0.000 2.093 336 L HA -0.077 4.264 4.340 0.000 0.000 0.208 336 L C 2.374 179.225 176.870 -0.031 0.000 1.085 336 L CA 0.568 55.388 54.840 -0.033 0.000 0.755 336 L CB -0.252 41.795 42.059 -0.021 0.000 0.904 336 L HN 0.036 nan 8.230 nan 0.000 0.435 337 L N -0.571 120.619 121.223 -0.055 0.000 2.217 337 L HA -0.120 4.220 4.340 0.000 0.000 0.211 337 L C 2.812 179.666 176.870 -0.026 0.000 1.107 337 L CA 0.764 55.584 54.840 -0.033 0.000 0.783 337 L CB -0.605 41.429 42.059 -0.043 0.000 0.919 337 L HN 0.221 nan 8.230 nan 0.000 0.442 338 A N 0.427 123.224 122.820 -0.039 0.000 1.855 338 A HA 0.055 4.375 4.320 0.000 0.000 0.215 338 A C 1.715 179.289 177.584 -0.016 0.000 1.191 338 A CA 0.985 53.006 52.037 -0.027 0.000 0.613 338 A CB -0.653 18.327 19.000 -0.033 0.000 0.829 338 A HN 0.327 nan 8.150 nan 0.000 0.442 339 A N 0.000 122.810 122.820 -0.016 0.000 2.254 339 A HA 0.000 4.320 4.320 0.000 0.000 0.244 339 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 339 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 339 A HN 0.000 nan 8.150 nan 0.000 0.486