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 2vug_1_A DATA FIRST_RESID 10 DATA SEQUENCE KEILVKLGLT EDRIETLEMK GGIIEDEFDG IRYVRFKDSA GKLRRGTVVI DATA SEQUENCE DEEYVIPGFP HIKRIINLRS GIRRIFKRGE FYVEEKVDGY NVRVVMYKGK DATA SEQUENCE MLGITRGGFI CPFTTERIPD FVPQEFFKDN PNLILVGEMA GPESPYLVEG DATA SEQUENCE PPYVKEDIQF FLFDVQEIKT GRSLPVEERL KIAEEYGINH VEVFGKYTKD DATA SEQUENCE DVDELYQLIE RLSKEGREGI IMKSPDMKKI VKYVTPYANI NDIKIGARVF DATA SEQUENCE YELPPGYFTS RISRLAFYLA EKRIKGEEFE RVAKELGSAL LQPFVESIFD DATA SEQUENCE VEQEEDIHEL FKVRVKRIET AYKMVTHFEK LGLKIEIVDI EEIKDGWRIT DATA SEQUENCE FKRLYPDATN EIRELIGGKA FVD 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.599 176.600 -0.001 0.000 0.988 10 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 10 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 11 E N 1.680 121.875 120.200 -0.010 0.000 2.478 11 E HA 0.052 4.401 4.350 -0.001 0.000 0.198 11 E C 1.661 178.258 176.600 -0.005 0.000 1.046 11 E CA 0.956 57.354 56.400 -0.003 0.000 0.870 11 E CB -0.161 29.526 29.700 -0.020 0.000 0.818 11 E HN 0.614 nan 8.360 nan 0.000 0.527 12 I N 0.298 120.860 120.570 -0.014 0.000 2.394 12 I HA -0.234 3.936 4.170 -0.001 0.000 0.251 12 I C 2.117 178.239 176.117 0.007 0.000 1.136 12 I CA 1.179 62.472 61.300 -0.011 0.000 1.425 12 I CB -0.947 37.043 38.000 -0.017 0.000 1.079 12 I HN 0.227 nan 8.210 nan 0.000 0.425 13 L N 0.387 121.617 121.223 0.012 0.000 2.072 13 L HA -0.114 4.225 4.340 -0.001 0.000 0.205 13 L C 2.700 179.589 176.870 0.032 0.000 1.079 13 L CA 0.751 55.603 54.840 0.020 0.000 0.752 13 L CB -0.302 41.768 42.059 0.018 0.000 0.906 13 L HN 0.037 nan 8.230 nan 0.000 0.436 14 V N -0.178 119.758 119.914 0.036 0.000 2.407 14 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 14 V C 2.458 178.591 176.094 0.066 0.000 1.055 14 V CA 1.660 63.991 62.300 0.053 0.000 1.049 14 V CB -0.567 31.291 31.823 0.058 0.000 0.662 14 V HN 0.403 nan 8.190 nan 0.000 0.455 15 K N -0.299 120.139 120.400 0.063 0.000 2.057 15 K HA -0.082 4.238 4.320 -0.001 0.000 0.207 15 K C 2.121 178.766 176.600 0.075 0.000 1.049 15 K CA 1.255 57.595 56.287 0.088 0.000 0.931 15 K CB -0.266 32.274 32.500 0.068 0.000 0.714 15 K HN 0.376 nan 8.250 nan 0.000 0.440 16 L N 0.005 121.259 121.223 0.051 0.000 2.191 16 L HA -0.120 4.220 4.340 -0.001 0.000 0.212 16 L C 2.202 179.097 176.870 0.041 0.000 1.103 16 L CA 0.981 55.846 54.840 0.042 0.000 0.769 16 L CB -0.571 41.505 42.059 0.030 0.000 0.908 16 L HN 0.331 nan 8.230 nan 0.000 0.438 17 G N -0.681 108.147 108.800 0.045 0.000 2.653 17 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.212 17 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.212 17 G C 1.197 176.123 174.900 0.043 0.000 1.138 17 G CA 0.591 45.716 45.100 0.042 0.000 0.782 17 G HN 0.308 nan 8.290 nan 0.000 0.535 18 L N -1.099 120.154 121.223 0.051 0.000 2.658 18 L HA 0.290 4.629 4.340 -0.001 0.000 0.222 18 L C 1.209 178.106 176.870 0.044 0.000 1.033 18 L CA 0.988 55.856 54.840 0.046 0.000 0.949 18 L CB 0.362 42.453 42.059 0.054 0.000 1.698 18 L HN 0.117 nan 8.230 nan 0.000 0.498 19 T N -2.758 111.831 114.554 0.058 0.000 2.773 19 T HA 0.655 5.005 4.350 -0.001 0.000 0.278 19 T C -0.240 174.489 174.700 0.047 0.000 1.011 19 T CA -0.792 61.340 62.100 0.053 0.000 1.014 19 T CB 1.999 70.910 68.868 0.071 0.000 1.293 19 T HN 0.034 nan 8.240 nan 0.000 0.554 20 E N 0.278 120.502 120.200 0.041 0.000 3.552 20 E HA 0.308 4.657 4.350 -0.001 0.000 0.264 20 E C 0.387 177.005 176.600 0.029 0.000 1.170 20 E CA -0.341 56.077 56.400 0.031 0.000 1.313 20 E CB 0.249 29.964 29.700 0.025 0.000 1.522 20 E HN 0.869 nan 8.360 nan 0.000 0.653 21 D N -0.186 120.227 120.400 0.021 0.000 2.392 21 D HA -0.147 4.493 4.640 -0.001 0.000 0.228 21 D C 1.421 177.732 176.300 0.019 0.000 1.003 21 D CA 0.420 54.430 54.000 0.017 0.000 0.917 21 D CB -0.175 40.632 40.800 0.012 0.000 0.890 21 D HN 0.364 nan 8.370 nan 0.000 0.532 22 R N 0.629 121.144 120.500 0.026 0.000 2.241 22 R HA -0.055 4.284 4.340 -0.001 0.000 0.224 22 R C 1.793 178.115 176.300 0.036 0.000 1.101 22 R CA 0.854 56.972 56.100 0.031 0.000 0.995 22 R CB -0.796 29.525 30.300 0.036 0.000 0.870 22 R HN 0.256 nan 8.270 nan 0.000 0.463 23 I N 1.743 122.335 120.570 0.037 0.000 2.248 23 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 23 I C 2.581 178.699 176.117 0.002 0.000 1.107 23 I CA 1.744 63.059 61.300 0.026 0.000 1.373 23 I CB -0.265 37.747 38.000 0.021 0.000 1.055 23 I HN 0.284 nan 8.210 nan 0.000 0.418 24 E N 0.822 121.025 120.200 0.004 0.000 2.072 24 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 24 E C 2.039 178.639 176.600 -0.001 0.000 0.985 24 E CA 2.065 58.462 56.400 -0.003 0.000 0.801 24 E CB -0.336 29.364 29.700 -0.001 0.000 0.750 24 E HN 0.394 nan 8.360 nan 0.000 0.452 25 T N 1.114 115.673 114.554 0.009 0.000 2.759 25 T HA -0.138 4.212 4.350 -0.001 0.000 0.269 25 T C 1.898 176.606 174.700 0.012 0.000 1.042 25 T CA 1.310 63.417 62.100 0.012 0.000 1.140 25 T CB -0.298 68.581 68.868 0.019 0.000 0.864 25 T HN 0.119 nan 8.240 nan 0.000 0.455 26 L N 0.717 121.949 121.223 0.016 0.000 2.093 26 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 26 L C 2.672 179.530 176.870 -0.019 0.000 1.085 26 L CA 1.235 56.082 54.840 0.012 0.000 0.755 26 L CB -0.483 41.590 42.059 0.023 0.000 0.904 26 L HN 0.323 nan 8.230 nan 0.000 0.435 27 E N -0.556 119.627 120.200 -0.029 0.000 2.455 27 E HA -0.225 4.125 4.350 -0.001 0.000 0.202 27 E C 2.070 178.652 176.600 -0.030 0.000 1.045 27 E CA 0.516 56.891 56.400 -0.042 0.000 0.872 27 E CB 0.007 29.683 29.700 -0.040 0.000 0.792 27 E HN 0.424 nan 8.360 nan 0.000 0.542 28 M N 0.399 119.990 119.600 -0.016 0.000 2.084 28 M HA -0.143 4.337 4.480 -0.001 0.000 0.259 28 M C 1.286 177.580 176.300 -0.010 0.000 1.072 28 M CA 1.687 56.982 55.300 -0.009 0.000 1.107 28 M CB -0.321 32.280 32.600 0.001 0.000 1.299 28 M HN -0.188 nan 8.290 nan 0.000 0.413 29 K N -0.067 120.330 120.400 -0.006 0.000 3.306 29 K HA 0.448 4.767 4.320 -0.001 0.000 0.169 29 K C -1.130 175.470 176.600 0.000 0.000 1.110 29 K CA 0.360 56.646 56.287 -0.002 0.000 0.783 29 K CB 0.436 32.941 32.500 0.008 0.000 0.958 29 K HN 0.503 nan 8.250 nan 0.000 0.581 30 G N -0.382 108.406 108.800 -0.020 0.000 2.453 30 G HA2 0.394 4.354 3.960 -0.001 0.000 0.665 30 G HA3 0.394 4.354 3.960 -0.001 0.000 0.665 30 G C -0.046 174.816 174.900 -0.063 0.000 1.411 30 G CA -0.015 45.070 45.100 -0.026 0.000 0.889 30 G HN 1.011 nan 8.290 nan 0.000 0.651 31 G N -0.220 108.505 108.800 -0.125 0.000 2.980 31 G HA2 0.394 4.353 3.960 -0.001 0.000 0.255 31 G HA3 0.394 4.353 3.960 -0.001 0.000 0.255 31 G C 0.016 174.723 174.900 -0.322 0.000 1.020 31 G CA 0.318 45.233 45.100 -0.309 0.000 1.230 31 G HN 2.267 nan 8.290 nan 0.000 0.580 32 I N -0.719 119.676 120.570 -0.293 0.000 3.108 32 I HA 0.841 5.010 4.170 -0.001 0.000 0.312 32 I C 0.259 176.208 176.117 -0.281 0.000 1.095 32 I CA -2.099 59.056 61.300 -0.242 0.000 1.000 32 I CB 1.802 39.693 38.000 -0.182 0.000 1.229 32 I HN 0.097 nan 8.210 nan 0.000 0.454 33 I N 1.488 121.910 120.570 -0.245 0.000 2.612 33 I HA 0.556 4.725 4.170 -0.001 0.000 0.295 33 I C -0.076 175.838 176.117 -0.339 0.000 1.011 33 I CA -0.069 61.068 61.300 -0.272 0.000 1.326 33 I CB 1.109 38.999 38.000 -0.184 0.000 1.427 33 I HN 0.827 nan 8.210 nan 0.000 0.537 34 E N 2.256 122.178 120.200 -0.464 0.000 2.392 34 E HA 0.119 4.469 4.350 -0.001 0.000 0.281 34 E C -1.932 174.395 176.600 -0.455 0.000 1.088 34 E CA -0.595 55.531 56.400 -0.457 0.000 0.850 34 E CB 2.272 31.662 29.700 -0.517 0.000 1.267 34 E HN 0.771 nan 8.360 nan 0.000 0.438 35 D N 1.042 121.331 120.400 -0.186 0.000 2.332 35 D HA 0.521 5.161 4.640 -0.001 0.000 0.252 35 D C -0.228 176.156 176.300 0.141 0.000 1.050 35 D CA 0.107 54.096 54.000 -0.017 0.000 0.970 35 D CB 1.396 42.197 40.800 0.001 0.000 1.141 35 D HN 0.507 nan 8.370 nan 0.000 0.485 36 E N -0.994 119.327 120.200 0.202 0.000 2.405 36 E HA 0.489 4.839 4.350 -0.001 0.000 0.249 36 E C 1.440 178.116 176.600 0.127 0.000 1.028 36 E CA -0.226 56.314 56.400 0.234 0.000 0.897 36 E CB -0.633 29.152 29.700 0.141 0.000 1.262 36 E HN 0.567 nan 8.360 nan 0.000 0.442 37 F N -0.718 119.289 119.950 0.095 0.000 2.106 37 F HA 0.080 4.606 4.527 -0.001 0.000 0.299 37 F C 1.691 177.520 175.800 0.048 0.000 1.082 37 F CA 3.108 61.145 58.000 0.061 0.000 1.244 37 F CB -1.193 37.823 39.000 0.028 0.000 0.997 37 F HN 0.924 nan 8.300 nan 0.000 0.486 38 D N -1.187 119.238 120.400 0.040 0.000 2.749 38 D HA 0.501 5.141 4.640 -0.001 0.000 0.338 38 D C 1.064 177.388 176.300 0.040 0.000 1.236 38 D CA 0.058 54.079 54.000 0.035 0.000 0.845 38 D CB -0.557 40.258 40.800 0.026 0.000 1.080 38 D HN 1.855 nan 8.370 nan 0.000 0.497 39 G N 0.764 109.594 108.800 0.050 0.000 2.356 39 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.296 39 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.296 39 G C 0.405 175.334 174.900 0.048 0.000 1.022 39 G CA 0.353 45.481 45.100 0.046 0.000 0.961 39 G HN 0.936 nan 8.290 nan 0.000 0.510 40 I N 1.127 121.733 120.570 0.060 0.000 2.276 40 I HA 0.224 4.394 4.170 -0.001 0.000 0.290 40 I C 1.279 177.450 176.117 0.090 0.000 1.109 40 I CA -0.889 60.433 61.300 0.037 0.000 1.229 40 I CB 0.294 38.263 38.000 -0.052 0.000 1.452 40 I HN 0.391 nan 8.210 nan 0.000 0.497 41 R N 6.358 126.890 120.500 0.053 0.000 2.585 41 R HA 0.234 4.573 4.340 -0.001 0.000 0.275 41 R C -1.208 175.138 176.300 0.077 0.000 1.018 41 R CA 0.203 56.318 56.100 0.025 0.000 1.072 41 R CB 0.318 30.601 30.300 -0.029 0.000 0.953 41 R HN 0.588 nan 8.270 nan 0.000 0.419 42 Y N -1.224 119.014 120.300 -0.104 0.000 2.638 42 Y HA 0.588 5.138 4.550 -0.001 0.000 0.335 42 Y C -1.691 174.145 175.900 -0.108 0.000 1.155 42 Y CA -1.565 56.469 58.100 -0.111 0.000 1.046 42 Y CB 0.966 39.346 38.460 -0.133 0.000 1.303 42 Y HN 0.232 nan 8.280 nan 0.000 0.460 43 V N 3.186 123.102 119.914 0.002 0.000 2.417 43 V HA 0.533 4.652 4.120 -0.001 0.000 0.291 43 V C -0.362 175.709 176.094 -0.037 0.000 1.024 43 V CA -0.806 61.408 62.300 -0.142 0.000 0.861 43 V CB 1.372 33.088 31.823 -0.178 0.000 0.985 43 V HN 0.815 nan 8.190 nan 0.000 0.436 44 R N 4.073 124.478 120.500 -0.159 0.000 2.295 44 R HA 0.428 4.768 4.340 -0.001 0.000 0.324 44 R C -1.353 174.855 176.300 -0.154 0.000 0.968 44 R CA -0.573 55.488 56.100 -0.064 0.000 0.837 44 R CB 0.781 30.980 30.300 -0.168 0.000 1.133 44 R HN 0.536 nan 8.270 nan 0.000 0.450 45 F N 5.121 125.058 119.950 -0.022 0.000 2.439 45 F HA 0.077 4.603 4.527 -0.001 0.000 0.356 45 F C 1.569 177.363 175.800 -0.011 0.000 1.161 45 F CA -0.059 57.933 58.000 -0.012 0.000 1.151 45 F CB 1.071 40.077 39.000 0.009 0.000 1.222 45 F HN 0.624 nan 8.300 nan 0.000 0.558 46 K N 1.703 122.152 120.400 0.081 0.000 2.001 46 K HA -0.063 4.257 4.320 -0.001 0.000 0.208 46 K C -0.053 176.621 176.600 0.124 0.000 1.048 46 K CA 1.454 57.790 56.287 0.081 0.000 0.932 46 K CB 0.082 32.602 32.500 0.034 0.000 0.715 46 K HN 0.380 nan 8.250 nan 0.000 0.437 47 D N 0.333 120.813 120.400 0.134 0.000 2.228 47 D HA 0.138 4.778 4.640 -0.001 0.000 0.247 47 D C -0.930 175.479 176.300 0.181 0.000 0.995 47 D CA -0.282 53.798 54.000 0.133 0.000 0.903 47 D CB 1.846 42.704 40.800 0.097 0.000 1.205 47 D HN 0.326 nan 8.370 nan 0.000 0.459 48 S N -0.157 115.614 115.700 0.119 0.000 2.465 48 S HA 0.641 5.111 4.470 -0.001 0.000 0.279 48 S C -0.244 174.393 174.600 0.062 0.000 1.201 48 S CA -0.859 57.382 58.200 0.070 0.000 1.053 48 S CB 1.334 64.551 63.200 0.028 0.000 0.953 48 S HN 0.512 nan 8.310 nan 0.000 0.488 49 A N 2.962 125.808 122.820 0.045 0.000 2.356 49 A HA 0.907 5.226 4.320 -0.001 0.000 0.310 49 A C 0.935 178.506 177.584 -0.022 0.000 1.075 49 A CA -0.178 51.888 52.037 0.049 0.000 0.746 49 A CB 0.642 19.724 19.000 0.137 0.000 1.221 49 A HN 2.131 nan 8.150 nan 0.000 0.443 50 G N 2.393 111.187 108.800 -0.010 0.000 2.565 50 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.295 50 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.295 50 G C 0.584 175.452 174.900 -0.053 0.000 1.165 50 G CA 0.984 46.069 45.100 -0.026 0.000 0.977 50 G HN 1.076 nan 8.290 nan 0.000 0.546 51 K N 0.326 120.680 120.400 -0.077 0.000 2.358 51 K HA 0.487 4.806 4.320 -0.001 0.000 0.197 51 K C 0.563 177.082 176.600 -0.135 0.000 1.025 51 K CA -0.023 56.215 56.287 -0.082 0.000 1.104 51 K CB 0.435 32.900 32.500 -0.058 0.000 0.855 51 K HN 0.359 nan 8.250 nan 0.000 0.531 52 L N 2.488 123.573 121.223 -0.231 0.000 2.255 52 L HA 0.376 4.715 4.340 -0.001 0.000 0.289 52 L C 0.054 176.714 176.870 -0.350 0.000 1.046 52 L CA -0.791 53.814 54.840 -0.392 0.000 0.816 52 L CB 0.816 42.396 42.059 -0.798 0.000 1.197 52 L HN 0.003 nan 8.230 nan 0.000 0.427 53 R N 1.970 122.343 120.500 -0.212 0.000 2.738 53 R HA 0.340 4.680 4.340 -0.001 0.000 0.275 53 R C 0.078 176.341 176.300 -0.061 0.000 1.121 53 R CA -0.740 55.294 56.100 -0.110 0.000 1.207 53 R CB 0.402 30.655 30.300 -0.077 0.000 1.141 53 R HN 0.465 nan 8.270 nan 0.000 0.571 54 R N 0.227 120.731 120.500 0.006 0.000 2.640 54 R HA 0.010 4.350 4.340 -0.001 0.000 0.270 54 R C 0.849 177.196 176.300 0.080 0.000 1.024 54 R CA 1.380 57.521 56.100 0.069 0.000 1.085 54 R CB 0.138 30.477 30.300 0.065 0.000 0.963 54 R HN 0.952 nan 8.270 nan 0.000 0.426 55 G N 2.016 110.898 108.800 0.136 0.000 2.162 55 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.260 55 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.260 55 G C 0.115 175.103 174.900 0.147 0.000 0.976 55 G CA 0.411 45.597 45.100 0.143 0.000 0.655 55 G HN 0.601 nan 8.290 nan 0.000 0.533 56 T N 0.793 115.442 114.554 0.160 0.000 2.834 56 T HA 0.457 4.806 4.350 -0.001 0.000 0.298 56 T C 0.449 175.331 174.700 0.303 0.000 0.966 56 T CA -0.028 62.163 62.100 0.152 0.000 1.141 56 T CB 2.270 71.100 68.868 -0.063 0.000 0.905 56 T HN 0.379 nan 8.240 nan 0.000 0.535 57 V N 4.550 124.586 119.914 0.204 0.000 2.483 57 V HA 0.443 4.563 4.120 -0.001 0.000 0.295 57 V C -0.090 176.122 176.094 0.197 0.000 1.035 57 V CA -0.667 61.752 62.300 0.199 0.000 0.896 57 V CB 1.886 33.744 31.823 0.059 0.000 0.986 57 V HN 0.690 nan 8.190 nan 0.000 0.447 58 V N 6.406 126.453 119.914 0.222 0.000 2.407 58 V HA 0.423 4.542 4.120 -0.001 0.000 0.291 58 V C 0.444 176.620 176.094 0.136 0.000 1.018 58 V CA -0.127 62.282 62.300 0.181 0.000 0.842 58 V CB 1.424 33.372 31.823 0.209 0.000 0.996 58 V HN 0.763 nan 8.190 nan 0.000 0.426 59 I N 2.630 123.249 120.570 0.081 0.000 2.810 59 I HA 0.236 4.405 4.170 -0.001 0.000 0.262 59 I C 0.391 176.539 176.117 0.052 0.000 1.131 59 I CA 0.583 61.870 61.300 -0.022 0.000 1.453 59 I CB 0.431 38.223 38.000 -0.348 0.000 1.161 59 I HN 0.850 nan 8.210 nan 0.000 0.444 60 D N -1.766 118.721 120.400 0.144 0.000 2.710 60 D HA 0.009 4.648 4.640 -0.001 0.000 0.276 60 D C 0.306 176.716 176.300 0.183 0.000 1.267 60 D CA -0.691 53.407 54.000 0.163 0.000 0.772 60 D CB 0.717 41.630 40.800 0.189 0.000 1.299 60 D HN -0.045 nan 8.370 nan 0.000 0.421 61 E N -0.574 119.710 120.200 0.141 0.000 2.208 61 E HA -0.351 3.998 4.350 -0.001 0.000 0.202 61 E C 0.954 177.623 176.600 0.115 0.000 1.014 61 E CA 1.688 58.157 56.400 0.114 0.000 0.819 61 E CB 0.208 29.960 29.700 0.087 0.000 0.735 61 E HN 0.486 nan 8.360 nan 0.000 0.469 62 E N -0.925 119.369 120.200 0.157 0.000 2.140 62 E HA -0.004 4.345 4.350 -0.001 0.000 0.191 62 E C -0.217 176.416 176.600 0.054 0.000 0.973 62 E CA 0.528 56.989 56.400 0.102 0.000 0.829 62 E CB 0.134 29.909 29.700 0.124 0.000 0.781 62 E HN 0.234 nan 8.360 nan 0.000 0.466 63 Y N 0.231 120.599 120.300 0.114 0.000 2.751 63 Y HA 0.318 4.867 4.550 -0.001 0.000 0.333 63 Y C -0.832 175.113 175.900 0.076 0.000 1.122 63 Y CA -0.670 57.500 58.100 0.117 0.000 1.367 63 Y CB 0.773 39.353 38.460 0.200 0.000 1.242 63 Y HN -0.269 nan 8.280 nan 0.000 0.505 64 V N 5.360 125.358 119.914 0.140 0.000 2.325 64 V HA 0.244 4.363 4.120 -0.001 0.000 0.280 64 V C -0.250 175.896 176.094 0.088 0.000 1.016 64 V CA -0.827 61.543 62.300 0.115 0.000 0.818 64 V CB 0.735 32.610 31.823 0.087 0.000 1.019 64 V HN 0.397 nan 8.190 nan 0.000 0.434 65 I N 6.492 127.121 120.570 0.099 0.000 2.329 65 I HA 0.320 4.489 4.170 -0.001 0.000 0.295 65 I C -2.177 173.987 176.117 0.079 0.000 1.109 65 I CA -2.835 58.517 61.300 0.088 0.000 1.297 65 I CB 0.250 38.298 38.000 0.080 0.000 1.433 65 I HN 0.313 nan 8.210 nan 0.000 0.509 66 P HA 0.117 nan 4.420 nan 0.000 0.269 66 P C 0.528 177.870 177.300 0.070 0.000 1.215 66 P CA -0.138 62.983 63.100 0.036 0.000 0.780 66 P CB 0.667 32.380 31.700 0.021 0.000 0.898 67 G N 1.250 110.076 108.800 0.044 0.000 2.483 67 G HA2 0.215 4.175 3.960 -0.001 0.000 0.248 67 G HA3 0.215 4.175 3.960 -0.001 0.000 0.248 67 G C -0.898 174.066 174.900 0.106 0.000 1.248 67 G CA -0.294 44.855 45.100 0.081 0.000 0.838 67 G HN 0.362 nan 8.290 nan 0.000 0.566 68 F N 4.352 124.312 119.950 0.016 0.000 2.504 68 F HA 0.322 4.849 4.527 -0.001 0.000 0.369 68 F C -1.077 174.696 175.800 -0.047 0.000 1.082 68 F CA -1.987 56.026 58.000 0.021 0.000 1.216 68 F CB 0.827 39.869 39.000 0.070 0.000 1.108 68 F HN 0.271 nan 8.300 nan 0.000 0.554 69 P HA 0.020 nan 4.420 nan 0.000 0.273 69 P C -0.579 176.509 177.300 -0.354 0.000 1.250 69 P CA -0.157 62.710 63.100 -0.389 0.000 0.793 69 P CB 0.484 31.970 31.700 -0.358 0.000 1.011 70 H N -0.035 118.977 119.070 -0.097 0.000 2.771 70 H HA 0.194 4.749 4.556 -0.001 0.000 0.364 70 H C 0.268 175.551 175.328 -0.076 0.000 1.133 70 H CA 0.566 56.589 56.048 -0.042 0.000 1.423 70 H CB 0.307 30.052 29.762 -0.028 0.000 1.425 70 H HN 0.281 nan 8.280 nan 0.000 0.606 71 I N 2.733 123.366 120.570 0.105 0.000 2.362 71 I HA 0.110 4.280 4.170 -0.001 0.000 0.289 71 I C 0.412 176.551 176.117 0.036 0.000 0.994 71 I CA -0.515 60.813 61.300 0.047 0.000 1.158 71 I CB 1.087 39.125 38.000 0.063 0.000 1.315 71 I HN 0.265 nan 8.210 nan 0.000 0.451 72 K N 5.618 126.020 120.400 0.005 0.000 2.380 72 K HA 0.188 4.508 4.320 -0.001 0.000 0.267 72 K C 0.021 176.606 176.600 -0.025 0.000 0.990 72 K CA -0.081 56.191 56.287 -0.024 0.000 0.946 72 K CB 0.700 33.170 32.500 -0.050 0.000 0.937 72 K HN 0.500 nan 8.250 nan 0.000 0.491 73 R N 2.748 123.226 120.500 -0.038 0.000 2.664 73 R HA 0.431 4.770 4.340 -0.001 0.000 0.286 73 R C -0.737 175.542 176.300 -0.036 0.000 0.967 73 R CA -0.668 55.416 56.100 -0.027 0.000 0.933 73 R CB 0.768 31.044 30.300 -0.040 0.000 1.146 73 R HN 0.667 nan 8.270 nan 0.000 0.468 74 I N 1.079 121.657 120.570 0.013 0.000 2.603 74 I HA 0.351 4.520 4.170 -0.001 0.000 0.300 74 I C -0.048 176.144 176.117 0.125 0.000 1.017 74 I CA -0.944 60.361 61.300 0.008 0.000 1.098 74 I CB 1.799 39.772 38.000 -0.045 0.000 1.279 74 I HN 0.523 nan 8.210 nan 0.000 0.437 75 I N 2.020 122.600 120.570 0.017 0.000 3.616 75 I HA 0.185 4.355 4.170 -0.001 0.000 0.296 75 I C 0.502 176.696 176.117 0.128 0.000 1.226 75 I CA 0.713 62.028 61.300 0.024 0.000 1.394 75 I CB -0.596 37.231 38.000 -0.289 0.000 1.171 75 I HN 0.721 nan 8.210 nan 0.000 0.442 76 N N 1.478 120.173 118.700 -0.008 0.000 2.400 76 N HA 0.116 4.855 4.740 -0.001 0.000 0.288 76 N C 0.550 176.023 175.510 -0.063 0.000 1.024 76 N CA -0.153 52.915 53.050 0.030 0.000 0.894 76 N CB 2.527 41.001 38.487 -0.022 0.000 1.173 76 N HN -0.079 nan 8.380 nan 0.000 0.487 77 L N 4.924 126.073 121.223 -0.124 0.000 2.102 77 L HA 0.202 4.541 4.340 -0.001 0.000 0.202 77 L C 2.444 179.184 176.870 -0.215 0.000 1.076 77 L CA 1.382 56.009 54.840 -0.356 0.000 0.761 77 L CB -0.559 41.165 42.059 -0.559 0.000 0.921 77 L HN 0.634 nan 8.230 nan 0.000 0.444 78 R N -0.609 119.834 120.500 -0.095 0.000 2.070 78 R HA -0.060 4.279 4.340 -0.001 0.000 0.233 78 R C 1.156 177.409 176.300 -0.078 0.000 1.137 78 R CA 1.183 57.228 56.100 -0.091 0.000 0.945 78 R CB -0.200 30.109 30.300 0.015 0.000 0.845 78 R HN 0.417 nan 8.270 nan 0.000 0.430 79 S N -1.457 114.208 115.700 -0.058 0.000 2.632 79 S HA 0.250 4.720 4.470 -0.001 0.000 0.254 79 S C 1.251 175.776 174.600 -0.126 0.000 1.291 79 S CA -0.047 58.108 58.200 -0.076 0.000 0.974 79 S CB 0.171 63.336 63.200 -0.059 0.000 1.016 79 S HN 0.638 nan 8.310 nan 0.000 0.579 80 G N 0.523 109.236 108.800 -0.146 0.000 4.328 80 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.222 80 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.222 80 G C 0.947 175.670 174.900 -0.294 0.000 1.366 80 G CA 0.792 45.770 45.100 -0.203 0.000 1.115 80 G HN 0.576 nan 8.290 nan 0.000 0.667 81 I N 1.071 121.483 120.570 -0.262 0.000 2.091 81 I HA -0.224 3.945 4.170 -0.001 0.000 0.239 81 I C 3.123 179.137 176.117 -0.171 0.000 1.061 81 I CA 2.267 63.412 61.300 -0.258 0.000 1.317 81 I CB -0.331 37.575 38.000 -0.157 0.000 1.031 81 I HN 0.305 nan 8.210 nan 0.000 0.401 82 R N -0.161 120.280 120.500 -0.097 0.000 2.091 82 R HA -0.222 4.117 4.340 -0.001 0.000 0.238 82 R C 2.420 178.667 176.300 -0.088 0.000 1.136 82 R CA 1.514 57.585 56.100 -0.048 0.000 0.959 82 R CB -0.423 29.858 30.300 -0.032 0.000 0.856 82 R HN 0.316 nan 8.270 nan 0.000 0.437 83 R N 0.460 120.875 120.500 -0.141 0.000 2.075 83 R HA -0.065 4.274 4.340 -0.001 0.000 0.232 83 R C 2.062 178.240 176.300 -0.203 0.000 1.126 83 R CA 1.266 57.278 56.100 -0.147 0.000 0.963 83 R CB 0.075 30.288 30.300 -0.145 0.000 0.858 83 R HN 0.115 nan 8.270 nan 0.000 0.435 84 I N -0.503 119.846 120.570 -0.369 0.000 2.429 84 I HA -0.045 4.125 4.170 -0.001 0.000 0.247 84 I C 0.289 176.121 176.117 -0.474 0.000 1.099 84 I CA 0.800 61.775 61.300 -0.541 0.000 1.422 84 I CB -0.425 37.031 38.000 -0.907 0.000 1.112 84 I HN -0.021 nan 8.210 nan 0.000 0.430 85 F N 2.651 122.533 119.950 -0.113 0.000 2.508 85 F HA 0.364 4.890 4.527 -0.001 0.000 0.329 85 F C 1.540 177.347 175.800 0.011 0.000 1.198 85 F CA -0.982 56.994 58.000 -0.039 0.000 1.268 85 F CB -0.567 38.388 39.000 -0.076 0.000 1.584 85 F HN -0.093 nan 8.300 nan 0.000 0.570 86 K N 0.898 121.366 120.400 0.113 0.000 1.998 86 K HA -0.217 4.103 4.320 -0.001 0.000 0.228 86 K C 1.330 177.992 176.600 0.104 0.000 1.053 86 K CA 1.973 58.303 56.287 0.070 0.000 0.988 86 K CB -0.032 32.495 32.500 0.044 0.000 0.735 86 K HN 0.417 nan 8.250 nan 0.000 0.448 87 R N -0.214 120.353 120.500 0.111 0.000 2.549 87 R HA 0.140 4.479 4.340 -0.001 0.000 0.344 87 R C 0.684 177.054 176.300 0.117 0.000 0.979 87 R CA -0.207 55.955 56.100 0.103 0.000 1.140 87 R CB 1.258 31.595 30.300 0.062 0.000 1.377 87 R HN 0.201 nan 8.270 nan 0.000 0.541 88 G N 0.965 109.863 108.800 0.163 0.000 2.661 88 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.272 88 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.272 88 G C -0.579 174.405 174.900 0.140 0.000 1.296 88 G CA -0.185 45.008 45.100 0.155 0.000 0.998 88 G HN 0.125 nan 8.290 nan 0.000 0.553 89 E N -1.015 119.213 120.200 0.046 0.000 2.222 89 E HA 0.555 4.904 4.350 -0.001 0.000 0.267 89 E C -1.273 175.237 176.600 -0.150 0.000 0.884 89 E CA -0.722 55.609 56.400 -0.115 0.000 0.764 89 E CB 1.391 30.989 29.700 -0.170 0.000 1.169 89 E HN 0.367 nan 8.360 nan 0.000 0.413 90 F N 0.859 120.593 119.950 -0.360 0.000 2.588 90 F HA 0.490 5.016 4.527 -0.001 0.000 0.310 90 F C -1.543 174.092 175.800 -0.275 0.000 1.082 90 F CA -1.211 56.515 58.000 -0.457 0.000 0.929 90 F CB 0.460 38.801 39.000 -1.098 0.000 1.254 90 F HN 0.260 nan 8.300 nan 0.000 0.455 91 Y N 1.326 121.649 120.300 0.039 0.000 2.309 91 Y HA 0.538 5.088 4.550 -0.001 0.000 0.327 91 Y C -0.042 176.011 175.900 0.255 0.000 1.172 91 Y CA -0.638 57.525 58.100 0.106 0.000 1.280 91 Y CB 1.533 40.052 38.460 0.099 0.000 1.234 91 Y HN 0.499 nan 8.280 nan 0.000 0.512 92 V N 4.147 124.339 119.914 0.462 0.000 2.326 92 V HA 0.277 4.396 4.120 -0.001 0.000 0.281 92 V C -0.420 175.939 176.094 0.442 0.000 1.015 92 V CA -0.956 61.602 62.300 0.431 0.000 0.823 92 V CB 0.762 32.775 31.823 0.316 0.000 1.009 92 V HN 0.748 nan 8.190 nan 0.000 0.436 93 E N 2.566 122.965 120.200 0.331 0.000 2.222 93 E HA 0.377 4.726 4.350 -0.001 0.000 0.272 93 E C -0.244 176.519 176.600 0.271 0.000 0.982 93 E CA -0.776 55.754 56.400 0.216 0.000 0.842 93 E CB 2.036 31.813 29.700 0.129 0.000 1.144 93 E HN 0.723 nan 8.360 nan 0.000 0.397 94 E N 2.359 122.668 120.200 0.181 0.000 2.417 94 E HA -0.076 4.274 4.350 -0.001 0.000 0.261 94 E C -0.651 175.975 176.600 0.043 0.000 1.000 94 E CA 0.105 56.644 56.400 0.232 0.000 0.919 94 E CB 0.575 30.337 29.700 0.104 0.000 0.955 94 E HN 0.225 nan 8.360 nan 0.000 0.455 95 K N 4.478 124.897 120.400 0.031 0.000 2.285 95 K HA 0.192 4.511 4.320 -0.001 0.000 0.286 95 K C -1.227 175.299 176.600 -0.124 0.000 1.072 95 K CA -0.560 55.678 56.287 -0.082 0.000 0.913 95 K CB 0.904 33.367 32.500 -0.062 0.000 1.067 95 K HN 0.312 nan 8.250 nan 0.000 0.479 96 V N 5.235 125.021 119.914 -0.212 0.000 2.394 96 V HA 0.067 4.186 4.120 -0.001 0.000 0.282 96 V C -0.332 175.629 176.094 -0.222 0.000 1.031 96 V CA -0.899 61.225 62.300 -0.294 0.000 0.881 96 V CB 1.413 32.910 31.823 -0.542 0.000 0.982 96 V HN 0.828 nan 8.190 nan 0.000 0.451 97 D N 4.109 124.402 120.400 -0.179 0.000 2.422 97 D HA 0.451 5.091 4.640 -0.001 0.000 0.227 97 D C 0.343 176.598 176.300 -0.075 0.000 1.190 97 D CA -0.032 53.906 54.000 -0.103 0.000 0.905 97 D CB 1.547 42.311 40.800 -0.060 0.000 1.034 97 D HN 0.577 nan 8.370 nan 0.000 0.507 98 G N 0.987 109.760 108.800 -0.044 0.000 3.100 98 G HA2 0.515 4.475 3.960 -0.001 0.000 0.174 98 G HA3 0.515 4.475 3.960 -0.001 0.000 0.174 98 G C -1.480 173.501 174.900 0.136 0.000 1.136 98 G CA -0.831 44.297 45.100 0.046 0.000 0.881 98 G HN 0.460 nan 8.290 nan 0.000 0.616 99 Y N -0.332 119.988 120.300 0.033 0.000 2.536 99 Y HA 0.692 5.242 4.550 -0.001 0.000 0.347 99 Y C -0.376 175.529 175.900 0.009 0.000 1.000 99 Y CA -1.894 56.204 58.100 -0.003 0.000 1.051 99 Y CB 1.210 39.643 38.460 -0.045 0.000 1.259 99 Y HN 0.402 nan 8.280 nan 0.000 0.468 100 N N 1.794 120.532 118.700 0.062 0.000 2.475 100 N HA 0.269 5.009 4.740 -0.001 0.000 0.267 100 N C -1.514 173.999 175.510 0.006 0.000 1.169 100 N CA 0.252 53.302 53.050 -0.000 0.000 0.947 100 N CB 0.967 39.449 38.487 -0.007 0.000 1.061 100 N HN 0.600 nan 8.380 nan 0.000 0.466 101 V N 4.514 124.388 119.914 -0.067 0.000 2.588 101 V HA 0.438 4.557 4.120 -0.001 0.000 0.304 101 V C -0.024 176.075 176.094 0.009 0.000 1.042 101 V CA -0.813 61.499 62.300 0.020 0.000 0.877 101 V CB 1.819 33.686 31.823 0.073 0.000 0.996 101 V HN 0.580 nan 8.190 nan 0.000 0.425 102 R N 2.665 123.197 120.500 0.052 0.000 2.387 102 R HA 0.755 5.095 4.340 -0.001 0.000 0.314 102 R C -1.327 175.012 176.300 0.065 0.000 0.958 102 R CA -0.535 55.600 56.100 0.059 0.000 0.846 102 R CB 2.148 32.497 30.300 0.081 0.000 1.147 102 R HN 0.553 nan 8.270 nan 0.000 0.447 103 V N 4.732 124.699 119.914 0.089 0.000 2.384 103 V HA 0.431 4.551 4.120 -0.001 0.000 0.287 103 V C -0.082 176.076 176.094 0.107 0.000 1.020 103 V CA -0.759 61.586 62.300 0.076 0.000 0.850 103 V CB 1.468 33.343 31.823 0.086 0.000 0.987 103 V HN 0.561 nan 8.190 nan 0.000 0.436 104 V N 2.623 122.474 119.914 -0.105 0.000 2.914 104 V HA 0.777 4.897 4.120 -0.001 0.000 0.314 104 V C -0.500 175.235 176.094 -0.598 0.000 1.084 104 V CA -1.124 61.017 62.300 -0.265 0.000 0.963 104 V CB 2.114 33.952 31.823 0.024 0.000 1.025 104 V HN 0.741 nan 8.190 nan 0.000 0.432 105 M N 4.019 123.129 119.600 -0.816 0.000 2.108 105 M HA 0.545 5.025 4.480 -0.001 0.000 0.354 105 M C -1.433 174.848 176.300 -0.031 0.000 1.229 105 M CA -0.572 54.431 55.300 -0.494 0.000 1.081 105 M CB 0.473 32.785 32.600 -0.481 0.000 1.606 105 M HN 0.837 nan 8.290 nan 0.000 0.467 106 Y N 5.662 125.841 120.300 -0.201 0.000 2.332 106 Y HA 0.373 4.923 4.550 -0.001 0.000 0.326 106 Y C -0.297 175.474 175.900 -0.216 0.000 0.978 106 Y CA -0.566 57.366 58.100 -0.280 0.000 1.205 106 Y CB 0.857 39.103 38.460 -0.358 0.000 1.131 106 Y HN 0.729 nan 8.280 nan 0.000 0.462 107 K N 4.408 124.437 120.400 -0.620 0.000 3.156 107 K HA -0.228 4.091 4.320 -0.001 0.000 0.266 107 K C 0.932 177.429 176.600 -0.173 0.000 0.966 107 K CA 1.157 57.200 56.287 -0.407 0.000 0.719 107 K CB -1.851 30.368 32.500 -0.468 0.000 1.333 107 K HN 1.413 nan 8.250 nan 0.000 0.468 108 G N -1.093 107.635 108.800 -0.119 0.000 2.205 108 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.261 108 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.261 108 G C 0.100 174.969 174.900 -0.052 0.000 0.980 108 G CA 0.746 45.809 45.100 -0.062 0.000 0.632 108 G HN 0.413 nan 8.290 nan 0.000 0.533 109 K N 0.475 120.842 120.400 -0.055 0.000 2.183 109 K HA 0.727 5.046 4.320 -0.001 0.000 0.274 109 K C 0.448 176.995 176.600 -0.090 0.000 1.009 109 K CA -0.625 55.636 56.287 -0.043 0.000 0.888 109 K CB 0.691 33.188 32.500 -0.005 0.000 1.078 109 K HN 0.177 nan 8.250 nan 0.000 0.459 110 M N 5.427 124.965 119.600 -0.104 0.000 2.185 110 M HA 0.289 4.768 4.480 -0.001 0.000 0.357 110 M C -1.172 175.054 176.300 -0.124 0.000 1.260 110 M CA -0.346 54.856 55.300 -0.163 0.000 1.124 110 M CB 0.449 32.984 32.600 -0.109 0.000 1.600 110 M HN 0.464 nan 8.290 nan 0.000 0.467 111 L N 3.333 124.467 121.223 -0.149 0.000 2.346 111 L HA 0.658 4.997 4.340 -0.001 0.000 0.274 111 L C 0.306 177.136 176.870 -0.068 0.000 1.007 111 L CA -0.898 53.879 54.840 -0.105 0.000 0.818 111 L CB 1.960 43.942 42.059 -0.129 0.000 1.284 111 L HN 0.779 nan 8.230 nan 0.000 0.424 112 G N 3.686 112.470 108.800 -0.027 0.000 2.603 112 G HA2 0.610 4.569 3.960 -0.001 0.000 0.324 112 G HA3 0.610 4.569 3.960 -0.001 0.000 0.324 112 G C -0.569 174.367 174.900 0.061 0.000 1.178 112 G CA -0.291 44.830 45.100 0.035 0.000 1.023 112 G HN 0.438 nan 8.290 nan 0.000 0.482 113 I N 3.147 123.752 120.570 0.058 0.000 2.297 113 I HA 0.218 4.387 4.170 -0.001 0.000 0.291 113 I C 1.210 177.412 176.117 0.141 0.000 1.033 113 I CA -0.610 60.737 61.300 0.077 0.000 1.253 113 I CB 1.400 39.417 38.000 0.028 0.000 1.396 113 I HN 0.505 nan 8.210 nan 0.000 0.476 114 T N 1.930 116.604 114.554 0.199 0.000 2.754 114 T HA 0.185 4.534 4.350 -0.001 0.000 0.286 114 T C 1.210 176.023 174.700 0.187 0.000 0.997 114 T CA -0.464 61.751 62.100 0.192 0.000 0.982 114 T CB 1.213 70.141 68.868 0.101 0.000 1.027 114 T HN 0.570 nan 8.240 nan 0.000 0.529 115 R N 0.955 121.538 120.500 0.138 0.000 2.094 115 R HA -0.022 4.318 4.340 -0.001 0.000 0.239 115 R C 2.658 179.074 176.300 0.194 0.000 1.137 115 R CA 2.248 58.434 56.100 0.143 0.000 0.943 115 R CB -1.421 28.938 30.300 0.099 0.000 0.850 115 R HN 0.898 nan 8.270 nan 0.000 0.433 116 G N -1.863 107.096 108.800 0.265 0.000 2.501 116 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.220 116 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.220 116 G C 0.851 175.949 174.900 0.331 0.000 1.114 116 G CA 0.958 46.294 45.100 0.393 0.000 0.757 116 G HN 0.781 nan 8.290 nan 0.000 0.559 117 G N -1.728 107.254 108.800 0.304 0.000 2.173 117 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.174 117 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.174 117 G C -0.068 174.866 174.900 0.056 0.000 1.025 117 G CA -0.432 44.747 45.100 0.133 0.000 0.706 117 G HN 0.332 nan 8.290 nan 0.000 0.499 118 F N 0.517 120.576 119.950 0.182 0.000 2.427 118 F HA 0.575 5.102 4.527 -0.001 0.000 0.346 118 F C 1.164 177.076 175.800 0.186 0.000 1.120 118 F CA -1.141 57.026 58.000 0.278 0.000 1.033 118 F CB 1.257 40.478 39.000 0.369 0.000 1.126 118 F HN -0.041 nan 8.300 nan 0.000 0.462 119 I N 3.956 124.679 120.570 0.255 0.000 2.421 119 I HA 0.009 4.179 4.170 -0.001 0.000 0.291 119 I C -0.055 176.137 176.117 0.126 0.000 1.089 119 I CA -0.068 61.266 61.300 0.057 0.000 1.354 119 I CB 0.326 38.225 38.000 -0.169 0.000 1.413 119 I HN 0.576 nan 8.210 nan 0.000 0.513 120 C N 9.841 129.157 119.300 0.027 0.000 2.255 120 C HA 0.385 4.844 4.460 -0.001 0.000 0.326 120 C C -0.971 173.970 174.990 -0.083 0.000 1.258 120 C CA -1.864 57.050 59.018 -0.173 0.000 1.676 120 C CB 0.669 28.390 27.740 -0.031 0.000 2.314 120 C HN 0.584 nan 8.230 nan 0.000 0.509 121 P HA -0.208 nan 4.420 nan 0.000 0.212 121 P C 1.462 178.781 177.300 0.032 0.000 1.174 121 P CA 1.747 64.830 63.100 -0.029 0.000 0.934 121 P CB -0.261 31.418 31.700 -0.036 0.000 0.791 122 F N 0.316 120.219 119.950 -0.077 0.000 2.065 122 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 122 F C 2.041 177.897 175.800 0.094 0.000 1.112 122 F CA 2.620 60.626 58.000 0.010 0.000 1.212 122 F CB -1.288 37.699 39.000 -0.022 0.000 0.975 122 F HN -0.093 nan 8.300 nan 0.000 0.476 123 T N -0.470 114.224 114.554 0.233 0.000 2.643 123 T HA -0.213 4.136 4.350 -0.001 0.000 0.264 123 T C 1.860 176.561 174.700 0.002 0.000 1.045 123 T CA 2.184 64.393 62.100 0.182 0.000 1.155 123 T CB -1.072 68.020 68.868 0.373 0.000 0.863 123 T HN 0.335 nan 8.240 nan 0.000 0.420 124 T N 1.752 116.313 114.554 0.012 0.000 2.620 124 T HA -0.250 4.100 4.350 -0.001 0.000 0.267 124 T C 1.903 176.565 174.700 -0.063 0.000 1.044 124 T CA 1.991 64.074 62.100 -0.028 0.000 1.161 124 T CB -0.512 68.342 68.868 -0.023 0.000 0.862 124 T HN 0.625 nan 8.240 nan 0.000 0.438 125 E N 0.265 120.413 120.200 -0.086 0.000 2.118 125 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 125 E C 2.341 178.852 176.600 -0.148 0.000 0.992 125 E CA 0.978 57.316 56.400 -0.105 0.000 0.804 125 E CB 0.105 29.747 29.700 -0.097 0.000 0.741 125 E HN 0.223 nan 8.360 nan 0.000 0.458 126 R N 0.237 120.605 120.500 -0.220 0.000 2.173 126 R HA 0.033 4.373 4.340 -0.001 0.000 0.208 126 R C 2.381 178.654 176.300 -0.044 0.000 1.035 126 R CA 0.442 56.437 56.100 -0.175 0.000 1.004 126 R CB -0.337 29.805 30.300 -0.263 0.000 0.917 126 R HN 0.356 nan 8.270 nan 0.000 0.462 127 I N 1.789 122.358 120.570 -0.003 0.000 2.151 127 I HA -0.203 3.967 4.170 -0.001 0.000 0.243 127 I C -0.691 175.383 176.117 -0.071 0.000 1.080 127 I CA 1.472 62.784 61.300 0.020 0.000 1.339 127 I CB -2.512 35.440 38.000 -0.081 0.000 1.039 127 I HN -0.025 nan 8.210 nan 0.000 0.409 128 P HA -0.205 nan 4.420 nan 0.000 0.219 128 P C 1.014 178.177 177.300 -0.229 0.000 1.153 128 P CA 1.832 64.857 63.100 -0.124 0.000 0.865 128 P CB -0.205 31.430 31.700 -0.108 0.000 0.788 129 D N -2.715 117.422 120.400 -0.438 0.000 2.350 129 D HA -0.076 4.564 4.640 -0.001 0.000 0.216 129 D C 1.094 176.873 176.300 -0.869 0.000 0.968 129 D CA 1.005 54.552 54.000 -0.755 0.000 0.894 129 D CB -0.321 39.783 40.800 -1.161 0.000 0.909 129 D HN 0.309 nan 8.370 nan 0.000 0.520 130 F N -1.015 118.863 119.950 -0.121 0.000 2.784 130 F HA 0.180 4.706 4.527 -0.001 0.000 0.316 130 F C 0.503 176.189 175.800 -0.189 0.000 1.026 130 F CA -0.222 57.692 58.000 -0.143 0.000 1.188 130 F CB 0.745 39.640 39.000 -0.175 0.000 0.999 130 F HN -0.336 nan 8.300 nan 0.000 0.605 131 V N 2.898 122.768 119.914 -0.074 0.000 2.444 131 V HA 0.437 4.556 4.120 -0.001 0.000 0.294 131 V C -2.408 173.679 176.094 -0.012 0.000 1.022 131 V CA -2.039 60.198 62.300 -0.106 0.000 0.850 131 V CB 1.712 33.424 31.823 -0.185 0.000 0.992 131 V HN -0.180 nan 8.190 nan 0.000 0.426 132 P HA 0.226 nan 4.420 nan 0.000 0.275 132 P C 0.486 177.878 177.300 0.155 0.000 1.227 132 P CA -0.216 62.937 63.100 0.088 0.000 0.781 132 P CB 0.923 32.706 31.700 0.138 0.000 0.906 133 Q N 1.369 121.257 119.800 0.148 0.000 2.084 133 Q HA -0.254 4.085 4.340 -0.001 0.000 0.202 133 Q C 1.244 177.368 176.000 0.205 0.000 0.978 133 Q CA 1.782 57.701 55.803 0.193 0.000 0.844 133 Q CB -0.156 28.650 28.738 0.113 0.000 0.898 133 Q HN 0.392 nan 8.270 nan 0.000 0.426 134 E N 0.205 120.509 120.200 0.172 0.000 2.136 134 E HA -0.262 4.088 4.350 -0.001 0.000 0.208 134 E C 1.419 178.107 176.600 0.147 0.000 1.035 134 E CA 1.748 58.260 56.400 0.186 0.000 0.838 134 E CB -0.602 29.245 29.700 0.245 0.000 0.748 134 E HN 0.462 nan 8.360 nan 0.000 0.459 135 F N 0.014 119.893 119.950 -0.119 0.000 2.063 135 F HA -0.272 4.255 4.527 -0.001 0.000 0.298 135 F C 1.807 177.299 175.800 -0.514 0.000 1.109 135 F CA 1.659 59.229 58.000 -0.717 0.000 1.212 135 F CB -0.315 38.099 39.000 -0.977 0.000 0.973 135 F HN -0.003 nan 8.300 nan 0.000 0.480 136 F N 0.567 120.414 119.950 -0.170 0.000 2.293 136 F HA 0.011 4.537 4.527 -0.001 0.000 0.297 136 F C 2.432 178.129 175.800 -0.171 0.000 1.089 136 F CA 1.351 59.228 58.000 -0.204 0.000 1.377 136 F CB -0.908 38.111 39.000 0.032 0.000 1.051 136 F HN -0.074 nan 8.300 nan 0.000 0.511 137 K N 0.611 121.058 120.400 0.078 0.000 2.074 137 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 137 K C 1.278 177.857 176.600 -0.036 0.000 1.048 137 K CA 2.296 58.602 56.287 0.033 0.000 0.926 137 K CB -0.197 32.337 32.500 0.056 0.000 0.713 137 K HN 0.098 nan 8.250 nan 0.000 0.444 138 D N -0.104 120.234 120.400 -0.104 0.000 2.234 138 D HA -0.035 4.605 4.640 -0.001 0.000 0.205 138 D C -0.156 175.994 176.300 -0.250 0.000 0.962 138 D CA 0.906 54.829 54.000 -0.129 0.000 0.855 138 D CB 0.066 40.845 40.800 -0.034 0.000 0.951 138 D HN 0.283 nan 8.370 nan 0.000 0.500 139 N N -0.077 118.353 118.700 -0.449 0.000 2.790 139 N HA 0.193 4.933 4.740 -0.001 0.000 0.256 139 N C -2.265 173.097 175.510 -0.246 0.000 1.409 139 N CA -0.911 51.853 53.050 -0.476 0.000 0.799 139 N CB 2.315 40.249 38.487 -0.922 0.000 1.170 139 N HN -0.139 nan 8.380 nan 0.000 0.507 140 P HA -0.104 nan 4.420 nan 0.000 0.219 140 P C 0.772 178.073 177.300 0.003 0.000 1.150 140 P CA 1.019 64.134 63.100 0.026 0.000 0.814 140 P CB 0.189 31.887 31.700 -0.004 0.000 0.787 141 N N -0.430 118.240 118.700 -0.049 0.000 2.461 141 N HA -0.035 4.705 4.740 -0.001 0.000 0.188 141 N C 0.193 175.708 175.510 0.008 0.000 1.134 141 N CA 0.419 53.437 53.050 -0.053 0.000 0.878 141 N CB -0.467 37.985 38.487 -0.058 0.000 0.972 141 N HN 0.196 nan 8.380 nan 0.000 0.456 142 L N 0.917 122.176 121.223 0.060 0.000 2.334 142 L HA 0.520 4.859 4.340 -0.001 0.000 0.275 142 L C -0.047 177.030 176.870 0.345 0.000 1.036 142 L CA -0.920 54.010 54.840 0.151 0.000 0.807 142 L CB 1.641 43.760 42.059 0.100 0.000 1.231 142 L HN -0.110 nan 8.230 nan 0.000 0.438 143 I N 2.618 123.362 120.570 0.289 0.000 2.493 143 I HA 0.396 4.565 4.170 -0.001 0.000 0.298 143 I C -0.537 175.714 176.117 0.223 0.000 0.998 143 I CA -0.577 60.913 61.300 0.317 0.000 1.137 143 I CB 2.013 40.133 38.000 0.201 0.000 1.310 143 I HN 0.316 nan 8.210 nan 0.000 0.445 144 L N 5.733 127.069 121.223 0.188 0.000 2.295 144 L HA 0.606 4.945 4.340 -0.001 0.000 0.285 144 L C -0.720 176.162 176.870 0.021 0.000 1.035 144 L CA -0.914 53.934 54.840 0.013 0.000 0.806 144 L CB 1.611 43.602 42.059 -0.115 0.000 1.214 144 L HN 0.291 nan 8.230 nan 0.000 0.426 145 V N 1.436 121.279 119.914 -0.118 0.000 2.495 145 V HA 0.941 5.060 4.120 -0.001 0.000 0.298 145 V C 0.278 175.785 176.094 -0.978 0.000 1.031 145 V CA -0.443 61.642 62.300 -0.359 0.000 0.871 145 V CB 1.376 33.033 31.823 -0.276 0.000 0.988 145 V HN 0.935 nan 8.190 nan 0.000 0.432 146 G N 2.478 110.624 108.800 -1.090 0.000 2.608 146 G HA2 0.616 4.575 3.960 -0.001 0.000 0.291 146 G HA3 0.616 4.575 3.960 -0.001 0.000 0.291 146 G C -1.936 172.479 174.900 -0.809 0.000 1.425 146 G CA -0.579 43.614 45.100 -1.512 0.000 0.787 146 G HN 0.588 nan 8.290 nan 0.000 0.484 147 E N -0.101 119.805 120.200 -0.491 0.000 2.134 147 E HA 0.614 4.963 4.350 -0.001 0.000 0.278 147 E C -0.352 176.076 176.600 -0.286 0.000 0.959 147 E CA -0.606 55.689 56.400 -0.175 0.000 0.783 147 E CB 1.439 31.145 29.700 0.011 0.000 1.095 147 E HN 0.395 nan 8.360 nan 0.000 0.399 148 M N 3.838 123.208 119.600 -0.383 0.000 2.108 148 M HA 0.581 5.060 4.480 -0.001 0.000 0.354 148 M C -1.345 174.876 176.300 -0.131 0.000 1.229 148 M CA -0.127 54.984 55.300 -0.314 0.000 1.081 148 M CB 0.941 33.192 32.600 -0.582 0.000 1.606 148 M HN 0.516 nan 8.290 nan 0.000 0.467 149 A N 3.460 126.330 122.820 0.083 0.000 2.517 149 A HA 0.944 5.264 4.320 -0.001 0.000 0.297 149 A C -0.540 177.145 177.584 0.168 0.000 1.050 149 A CA 0.005 52.114 52.037 0.119 0.000 0.694 149 A CB 1.179 20.168 19.000 -0.017 0.000 1.277 149 A HN 1.216 nan 8.150 nan 0.000 0.400 150 G N 0.840 109.713 108.800 0.122 0.000 2.320 150 G HA2 0.474 4.434 3.960 -0.001 0.000 0.297 150 G HA3 0.474 4.434 3.960 -0.001 0.000 0.297 150 G C -2.881 172.084 174.900 0.108 0.000 1.344 150 G CA -0.004 45.164 45.100 0.114 0.000 0.851 150 G HN 0.357 nan 8.290 nan 0.000 0.567 151 P HA 0.054 nan 4.420 nan 0.000 0.218 151 P C 0.558 177.936 177.300 0.129 0.000 1.149 151 P CA 1.131 64.290 63.100 0.100 0.000 0.817 151 P CB 0.245 32.001 31.700 0.094 0.000 0.785 152 E N -0.404 119.891 120.200 0.159 0.000 2.597 152 E HA 0.278 4.628 4.350 -0.001 0.000 0.235 152 E C -0.457 176.248 176.600 0.176 0.000 1.155 152 E CA -0.257 56.251 56.400 0.179 0.000 1.199 152 E CB 0.123 29.937 29.700 0.189 0.000 1.409 152 E HN -0.086 nan 8.360 nan 0.000 0.453 153 S N 1.640 117.423 115.700 0.137 0.000 2.472 153 S HA 0.325 4.794 4.470 -0.001 0.000 0.303 153 S C -1.646 172.902 174.600 -0.087 0.000 1.099 153 S CA -1.924 56.322 58.200 0.076 0.000 1.077 153 S CB 0.919 64.217 63.200 0.164 0.000 1.031 153 S HN 0.137 nan 8.310 nan 0.000 0.487 154 P HA -0.029 nan 4.420 nan 0.000 0.223 154 P C -0.010 176.772 177.300 -0.864 0.000 1.151 154 P CA 1.141 63.896 63.100 -0.575 0.000 0.787 154 P CB 0.056 31.131 31.700 -1.042 0.000 0.788 155 Y N -0.708 119.379 120.300 -0.355 0.000 2.901 155 Y HA 0.277 4.826 4.550 -0.001 0.000 0.160 155 Y C 1.297 177.026 175.900 -0.286 0.000 0.910 155 Y CA -0.797 57.084 58.100 -0.365 0.000 1.697 155 Y CB -1.292 36.913 38.460 -0.426 0.000 1.198 155 Y HN -0.318 nan 8.280 nan 0.000 0.416 156 L N 1.049 122.311 121.223 0.066 0.000 2.573 156 L HA -0.078 4.262 4.340 -0.001 0.000 0.290 156 L C 0.837 177.681 176.870 -0.042 0.000 1.247 156 L CA 0.177 55.026 54.840 0.015 0.000 0.876 156 L CB 0.491 42.600 42.059 0.084 0.000 1.123 156 L HN 0.344 nan 8.230 nan 0.000 0.505 157 V N 2.575 122.455 119.914 -0.056 0.000 2.453 157 V HA -0.044 4.076 4.120 -0.001 0.000 0.247 157 V C 1.112 177.211 176.094 0.007 0.000 1.048 157 V CA 1.436 63.709 62.300 -0.044 0.000 1.049 157 V CB -0.711 31.087 31.823 -0.041 0.000 0.672 157 V HN 0.848 nan 8.190 nan 0.000 0.457 158 E N -1.642 118.567 120.200 0.014 0.000 2.404 158 E HA 0.658 5.008 4.350 -0.001 0.000 0.264 158 E C -0.051 176.558 176.600 0.016 0.000 0.946 158 E CA -0.024 56.391 56.400 0.025 0.000 0.806 158 E CB 2.243 31.964 29.700 0.034 0.000 1.334 158 E HN 0.260 nan 8.360 nan 0.000 0.429 159 G N -0.019 108.774 108.800 -0.011 0.000 2.753 159 G HA2 0.397 4.357 3.960 -0.001 0.000 0.303 159 G HA3 0.397 4.357 3.960 -0.001 0.000 0.303 159 G C -2.881 171.933 174.900 -0.144 0.000 1.242 159 G CA -0.864 44.195 45.100 -0.067 0.000 0.810 159 G HN 0.252 nan 8.290 nan 0.000 0.515 160 P HA 0.197 nan 4.420 nan 0.000 0.264 160 P C -1.764 175.288 177.300 -0.413 0.000 1.193 160 P CA -0.925 61.890 63.100 -0.475 0.000 0.763 160 P CB 0.970 32.084 31.700 -0.977 0.000 0.810 161 P HA -0.141 nan 4.420 nan 0.000 0.230 161 P C 0.809 178.095 177.300 -0.023 0.000 1.158 161 P CA 1.297 64.341 63.100 -0.094 0.000 0.769 161 P CB -0.246 31.430 31.700 -0.041 0.000 0.807 162 Y N -1.785 118.538 120.300 0.038 0.000 2.510 162 Y HA 0.312 4.862 4.550 -0.001 0.000 0.273 162 Y C 0.760 176.717 175.900 0.094 0.000 1.119 162 Y CA -0.545 57.592 58.100 0.061 0.000 1.286 162 Y CB -0.842 37.656 38.460 0.063 0.000 1.061 162 Y HN -0.395 nan 8.280 nan 0.000 0.542 163 V N 3.537 123.419 119.914 -0.054 0.000 2.397 163 V HA 0.029 4.149 4.120 -0.001 0.000 0.262 163 V C 0.657 176.802 176.094 0.086 0.000 1.047 163 V CA 0.054 62.406 62.300 0.086 0.000 1.003 163 V CB 0.771 32.622 31.823 0.048 0.000 1.037 163 V HN 0.416 nan 8.190 nan 0.000 0.480 164 K N 2.508 122.982 120.400 0.123 0.000 2.128 164 K HA 0.097 4.417 4.320 -0.001 0.000 0.202 164 K C 0.850 177.511 176.600 0.100 0.000 1.050 164 K CA 0.587 56.935 56.287 0.102 0.000 0.966 164 K CB 0.352 32.913 32.500 0.102 0.000 0.759 164 K HN 0.667 nan 8.250 nan 0.000 0.454 165 E N 1.325 121.595 120.200 0.116 0.000 2.803 165 E HA 0.018 4.368 4.350 -0.001 0.000 0.250 165 E C -0.435 176.255 176.600 0.149 0.000 1.102 165 E CA -0.550 55.923 56.400 0.122 0.000 1.017 165 E CB 0.106 29.877 29.700 0.118 0.000 1.346 165 E HN 0.179 nan 8.360 nan 0.000 0.532 166 D N 0.592 121.096 120.400 0.173 0.000 2.341 166 D HA -0.067 4.573 4.640 -0.001 0.000 0.233 166 D C 0.696 177.144 176.300 0.247 0.000 1.270 166 D CA -0.240 53.893 54.000 0.222 0.000 0.883 166 D CB 0.167 41.126 40.800 0.265 0.000 1.207 166 D HN 0.304 nan 8.370 nan 0.000 0.471 167 I N -2.867 117.876 120.570 0.288 0.000 3.248 167 I HA -0.060 4.109 4.170 -0.001 0.000 0.326 167 I C 0.288 176.487 176.117 0.137 0.000 1.178 167 I CA 0.551 62.001 61.300 0.250 0.000 1.464 167 I CB -0.592 37.623 38.000 0.358 0.000 1.285 167 I HN 0.560 nan 8.210 nan 0.000 0.551 168 Q N 3.161 122.919 119.800 -0.070 0.000 2.416 168 Q HA 0.662 5.001 4.340 -0.001 0.000 0.281 168 Q C -1.797 173.806 176.000 -0.663 0.000 1.067 168 Q CA -0.726 54.824 55.803 -0.422 0.000 0.809 168 Q CB 1.606 30.216 28.738 -0.213 0.000 1.418 168 Q HN 0.618 nan 8.270 nan 0.000 0.411 169 F N 2.902 122.131 119.950 -1.201 0.000 2.443 169 F HA 0.729 5.256 4.527 -0.001 0.000 0.335 169 F C -1.536 173.827 175.800 -0.729 0.000 1.104 169 F CA -0.675 56.855 58.000 -0.785 0.000 1.013 169 F CB 0.842 39.419 39.000 -0.705 0.000 1.136 169 F HN 0.520 nan 8.300 nan 0.000 0.470 170 F N 7.318 126.690 119.950 -0.963 0.000 2.553 170 F HA 0.390 4.917 4.527 -0.001 0.000 0.335 170 F C -0.789 174.458 175.800 -0.921 0.000 1.148 170 F CA -0.977 56.639 58.000 -0.639 0.000 0.963 170 F CB 1.378 40.176 39.000 -0.337 0.000 1.217 170 F HN 0.270 nan 8.300 nan 0.000 0.441 171 L N 4.535 125.453 121.223 -0.508 0.000 2.426 171 L HA 0.292 4.631 4.340 -0.001 0.000 0.271 171 L C 0.094 176.657 176.870 -0.512 0.000 1.169 171 L CA 0.363 54.927 54.840 -0.461 0.000 0.836 171 L CB 0.257 42.328 42.059 0.019 0.000 1.112 171 L HN 0.686 nan 8.230 nan 0.000 0.465 172 F N -0.305 119.474 119.950 -0.286 0.000 2.925 172 F HA 0.537 5.063 4.527 -0.001 0.000 0.355 172 F C -0.304 175.496 175.800 0.000 0.000 1.073 172 F CA -0.739 57.137 58.000 -0.208 0.000 1.127 172 F CB 0.346 39.219 39.000 -0.212 0.000 1.123 172 F HN 0.357 nan 8.300 nan 0.000 0.551 173 D N 0.900 121.294 120.400 -0.011 0.000 2.736 173 D HA 0.529 5.168 4.640 -0.001 0.000 0.223 173 D C -1.470 174.856 176.300 0.043 0.000 1.231 173 D CA -0.323 53.761 54.000 0.140 0.000 0.818 173 D CB 3.403 44.399 40.800 0.327 0.000 1.587 173 D HN -0.087 nan 8.370 nan 0.000 0.463 174 V N 2.715 122.683 119.914 0.090 0.000 2.487 174 V HA 0.542 4.662 4.120 -0.001 0.000 0.298 174 V C -0.310 175.852 176.094 0.112 0.000 1.028 174 V CA -0.678 61.672 62.300 0.083 0.000 0.860 174 V CB 1.608 33.478 31.823 0.079 0.000 0.991 174 V HN 0.436 nan 8.190 nan 0.000 0.427 175 Q N 2.482 122.356 119.800 0.124 0.000 2.394 175 Q HA 0.503 4.842 4.340 -0.001 0.000 0.273 175 Q C -0.674 175.388 176.000 0.105 0.000 1.089 175 Q CA -0.835 55.037 55.803 0.114 0.000 0.812 175 Q CB 3.088 31.904 28.738 0.129 0.000 1.353 175 Q HN 0.904 nan 8.270 nan 0.000 0.438 176 E N 2.096 122.340 120.200 0.074 0.000 2.349 176 E HA 0.325 4.674 4.350 -0.001 0.000 0.262 176 E C -0.039 176.587 176.600 0.043 0.000 1.088 176 E CA -0.550 55.881 56.400 0.051 0.000 0.899 176 E CB 1.117 30.833 29.700 0.027 0.000 1.044 176 E HN 0.401 nan 8.360 nan 0.000 0.420 177 I N 0.788 121.369 120.570 0.018 0.000 2.395 177 I HA -0.145 4.025 4.170 -0.001 0.000 0.169 177 I C 1.958 178.078 176.117 0.005 0.000 1.410 177 I CA -0.212 61.093 61.300 0.007 0.000 0.556 177 I CB -0.451 37.517 38.000 -0.053 0.000 1.889 177 I HN 0.731 nan 8.210 nan 0.000 1.095 178 K N 0.030 120.428 120.400 -0.003 0.000 2.732 178 K HA -0.383 3.937 4.320 -0.001 0.000 0.194 178 K C 1.850 178.452 176.600 0.003 0.000 0.789 178 K CA 3.589 59.878 56.287 0.004 0.000 0.981 178 K CB -1.219 31.280 32.500 -0.002 0.000 1.397 178 K HN 0.920 nan 8.250 nan 0.000 0.591 179 T N -3.517 111.039 114.554 0.003 0.000 2.720 179 T HA -0.085 4.265 4.350 -0.001 0.000 0.268 179 T C 1.700 176.405 174.700 0.008 0.000 1.037 179 T CA 2.012 64.114 62.100 0.004 0.000 1.144 179 T CB -0.667 68.205 68.868 0.007 0.000 0.864 179 T HN 0.687 nan 8.240 nan 0.000 0.444 180 G N 1.675 110.489 108.800 0.022 0.000 2.189 180 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.267 180 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.267 180 G C 0.266 175.189 174.900 0.038 0.000 0.975 180 G CA 0.378 45.499 45.100 0.036 0.000 0.644 180 G HN 0.888 nan 8.290 nan 0.000 0.537 181 R N 0.817 121.335 120.500 0.030 0.000 2.619 181 R HA 0.297 4.636 4.340 -0.001 0.000 0.268 181 R C 0.327 176.658 176.300 0.051 0.000 0.990 181 R CA 0.882 57.001 56.100 0.032 0.000 1.092 181 R CB 0.131 30.447 30.300 0.026 0.000 0.935 181 R HN 0.228 nan 8.270 nan 0.000 0.415 182 S N 3.699 119.433 115.700 0.056 0.000 2.508 182 S HA 0.344 4.814 4.470 -0.001 0.000 0.284 182 S C 0.027 174.670 174.600 0.071 0.000 1.192 182 S CA -0.801 57.446 58.200 0.078 0.000 1.070 182 S CB 0.635 63.888 63.200 0.089 0.000 1.004 182 S HN 0.435 nan 8.310 nan 0.000 0.493 183 L N 5.178 126.446 121.223 0.075 0.000 2.452 183 L HA 0.327 4.667 4.340 -0.001 0.000 0.267 183 L C -1.947 174.958 176.870 0.059 0.000 1.188 183 L CA -1.943 52.934 54.840 0.062 0.000 0.821 183 L CB -0.049 42.047 42.059 0.061 0.000 1.102 183 L HN 0.457 nan 8.230 nan 0.000 0.470 184 P HA -0.050 nan 4.420 nan 0.000 0.267 184 P C 0.869 178.174 177.300 0.008 0.000 1.201 184 P CA -0.204 62.922 63.100 0.043 0.000 0.775 184 P CB 0.532 32.257 31.700 0.042 0.000 0.854 185 V N 1.924 121.820 119.914 -0.030 0.000 2.287 185 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 185 V C 2.081 178.046 176.094 -0.215 0.000 1.053 185 V CA 1.926 64.115 62.300 -0.184 0.000 1.027 185 V CB -1.151 30.389 31.823 -0.473 0.000 0.646 185 V HN 0.626 nan 8.190 nan 0.000 0.447 186 E N -0.268 119.854 120.200 -0.130 0.000 2.077 186 E HA -0.270 4.079 4.350 -0.001 0.000 0.193 186 E C 2.308 178.875 176.600 -0.055 0.000 0.989 186 E CA 1.452 57.806 56.400 -0.076 0.000 0.800 186 E CB -0.109 29.601 29.700 0.016 0.000 0.746 186 E HN 0.678 nan 8.360 nan 0.000 0.452 187 E N 0.635 120.820 120.200 -0.023 0.000 2.051 187 E HA -0.231 4.119 4.350 -0.001 0.000 0.192 187 E C 2.188 178.788 176.600 -0.001 0.000 0.991 187 E CA 1.066 57.467 56.400 0.001 0.000 0.799 187 E CB 0.032 29.745 29.700 0.021 0.000 0.748 187 E HN 0.048 nan 8.360 nan 0.000 0.449 188 R N 0.452 120.942 120.500 -0.018 0.000 2.096 188 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 188 R C 2.255 178.489 176.300 -0.109 0.000 1.127 188 R CA 1.159 57.247 56.100 -0.020 0.000 0.968 188 R CB -0.268 30.043 30.300 0.018 0.000 0.861 188 R HN 0.203 nan 8.270 nan 0.000 0.440 189 L N 0.599 121.706 121.223 -0.193 0.000 2.083 189 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 189 L C 2.315 179.097 176.870 -0.146 0.000 1.083 189 L CA 1.075 55.746 54.840 -0.282 0.000 0.752 189 L CB -0.378 41.519 42.059 -0.269 0.000 0.899 189 L HN 0.130 nan 8.230 nan 0.000 0.433 190 K N 0.469 120.829 120.400 -0.067 0.000 2.001 190 K HA -0.061 4.258 4.320 -0.001 0.000 0.208 190 K C 2.008 178.631 176.600 0.040 0.000 1.048 190 K CA 1.304 57.581 56.287 -0.016 0.000 0.932 190 K CB -0.655 31.847 32.500 0.004 0.000 0.715 190 K HN 0.218 nan 8.250 nan 0.000 0.437 191 I N 1.552 122.177 120.570 0.092 0.000 2.091 191 I HA -0.376 3.794 4.170 -0.001 0.000 0.240 191 I C 2.417 178.647 176.117 0.189 0.000 1.046 191 I CA 1.766 63.201 61.300 0.225 0.000 1.306 191 I CB -0.593 37.517 38.000 0.182 0.000 1.018 191 I HN 0.111 nan 8.210 nan 0.000 0.404 192 A N -0.213 122.629 122.820 0.036 0.000 1.927 192 A HA -0.324 3.995 4.320 -0.001 0.000 0.220 192 A C 2.309 179.912 177.584 0.032 0.000 1.185 192 A CA 2.460 54.504 52.037 0.010 0.000 0.639 192 A CB -0.715 18.223 19.000 -0.103 0.000 0.820 192 A HN 0.583 nan 8.150 nan 0.000 0.451 193 E N -1.040 119.162 120.200 0.002 0.000 2.122 193 E HA -0.111 4.239 4.350 -0.001 0.000 0.190 193 E C 1.925 178.515 176.600 -0.018 0.000 0.977 193 E CA 0.527 56.920 56.400 -0.011 0.000 0.820 193 E CB 0.003 29.683 29.700 -0.034 0.000 0.770 193 E HN 0.563 nan 8.360 nan 0.000 0.462 194 E N -0.027 120.163 120.200 -0.016 0.000 2.038 194 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 194 E C 1.535 177.978 176.600 -0.261 0.000 1.000 194 E CA 1.353 57.652 56.400 -0.168 0.000 0.803 194 E CB -0.249 29.318 29.700 -0.222 0.000 0.750 194 E HN 0.484 nan 8.360 nan 0.000 0.448 195 Y N -0.649 119.662 120.300 0.018 0.000 2.457 195 Y HA 0.267 4.817 4.550 -0.001 0.000 0.263 195 Y C 1.457 177.357 175.900 -0.001 0.000 1.164 195 Y CA 0.315 58.429 58.100 0.024 0.000 1.274 195 Y CB 0.781 39.281 38.460 0.066 0.000 1.097 195 Y HN 0.160 nan 8.280 nan 0.000 0.523 196 G N 1.388 110.247 108.800 0.098 0.000 2.176 196 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.252 196 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.252 196 G C 0.022 174.963 174.900 0.069 0.000 1.024 196 G CA 0.047 45.182 45.100 0.059 0.000 0.755 196 G HN 0.349 nan 8.290 nan 0.000 0.507 197 I N 0.472 121.087 120.570 0.075 0.000 2.496 197 I HA 0.113 4.283 4.170 -0.001 0.000 0.285 197 I C 0.856 177.035 176.117 0.103 0.000 1.080 197 I CA -0.664 60.679 61.300 0.071 0.000 1.404 197 I CB 0.646 38.649 38.000 0.005 0.000 1.403 197 I HN 0.195 nan 8.210 nan 0.000 0.539 198 N N 5.726 124.493 118.700 0.112 0.000 2.513 198 N HA 0.038 4.778 4.740 -0.001 0.000 0.268 198 N C -0.666 174.892 175.510 0.081 0.000 1.180 198 N CA 0.369 53.451 53.050 0.054 0.000 0.948 198 N CB 0.492 38.930 38.487 -0.082 0.000 1.083 198 N HN 0.481 nan 8.380 nan 0.000 0.455 199 H N 2.423 121.497 119.070 0.007 0.000 2.622 199 H HA 0.333 4.889 4.556 -0.001 0.000 0.363 199 H C -0.389 175.020 175.328 0.135 0.000 1.151 199 H CA -0.970 55.100 56.048 0.036 0.000 1.184 199 H CB 1.345 31.113 29.762 0.009 0.000 1.643 199 H HN 0.426 nan 8.280 nan 0.000 0.531 200 V N 1.983 121.741 119.914 -0.261 0.000 2.720 200 V HA 0.017 4.136 4.120 -0.001 0.000 0.307 200 V C 0.363 176.452 176.094 -0.008 0.000 1.071 200 V CA -0.222 62.030 62.300 -0.081 0.000 1.199 200 V CB -0.071 31.648 31.823 -0.174 0.000 0.900 200 V HN 0.757 nan 8.190 nan 0.000 0.494 201 E N 2.731 122.891 120.200 -0.068 0.000 2.452 201 E HA 0.249 4.598 4.350 -0.001 0.000 0.261 201 E C -0.626 175.730 176.600 -0.406 0.000 0.987 201 E CA -0.069 56.170 56.400 -0.268 0.000 0.926 201 E CB 1.104 30.513 29.700 -0.485 0.000 0.934 201 E HN 0.696 nan 8.360 nan 0.000 0.452 202 V N 5.301 125.032 119.914 -0.305 0.000 2.313 202 V HA 0.075 4.194 4.120 -0.001 0.000 0.278 202 V C 0.070 176.059 176.094 -0.174 0.000 1.017 202 V CA -0.312 61.898 62.300 -0.150 0.000 0.823 202 V CB 0.519 32.371 31.823 0.048 0.000 1.010 202 V HN 0.653 nan 8.190 nan 0.000 0.443 203 F N 2.848 122.922 119.950 0.207 0.000 2.407 203 F HA 0.423 4.950 4.527 -0.001 0.000 0.299 203 F C 1.570 177.510 175.800 0.234 0.000 1.097 203 F CA 1.029 59.160 58.000 0.219 0.000 1.422 203 F CB -0.047 39.087 39.000 0.225 0.000 1.067 203 F HN 0.705 nan 8.300 nan 0.000 0.539 204 G N -0.478 108.539 108.800 0.362 0.000 2.369 204 G HA2 0.149 4.109 3.960 -0.001 0.000 0.293 204 G HA3 0.149 4.109 3.960 -0.001 0.000 0.293 204 G C -1.530 173.303 174.900 -0.112 0.000 1.301 204 G CA -1.276 43.841 45.100 0.027 0.000 0.913 204 G HN -0.070 nan 8.290 nan 0.000 0.540 205 K N -0.135 119.959 120.400 -0.510 0.000 2.159 205 K HA 0.692 5.011 4.320 -0.001 0.000 0.266 205 K C -1.290 174.810 176.600 -0.832 0.000 0.975 205 K CA -0.437 55.449 56.287 -0.668 0.000 0.865 205 K CB 1.481 33.549 32.500 -0.719 0.000 1.087 205 K HN 0.473 nan 8.250 nan 0.000 0.446 206 Y N -0.586 119.230 120.300 -0.808 0.000 2.638 206 Y HA 0.360 4.909 4.550 -0.001 0.000 0.339 206 Y C 0.366 175.656 175.900 -1.017 0.000 1.084 206 Y CA -0.899 56.707 58.100 -0.824 0.000 1.068 206 Y CB 2.317 40.291 38.460 -0.809 0.000 1.294 206 Y HN 0.615 nan 8.280 nan 0.000 0.480 207 T N -3.223 111.152 114.554 -0.298 0.000 2.926 207 T HA 0.284 4.633 4.350 -0.001 0.000 0.289 207 T C 0.559 175.415 174.700 0.260 0.000 1.054 207 T CA -0.974 61.124 62.100 -0.004 0.000 1.015 207 T CB 1.715 70.584 68.868 0.002 0.000 1.167 207 T HN 0.757 nan 8.240 nan 0.000 0.526 208 K N 0.094 120.705 120.400 0.351 0.000 2.293 208 K HA -0.191 4.129 4.320 -0.001 0.000 0.204 208 K C 0.906 177.573 176.600 0.112 0.000 1.045 208 K CA 1.854 58.281 56.287 0.233 0.000 0.933 208 K CB -0.412 32.181 32.500 0.155 0.000 0.736 208 K HN 0.507 nan 8.250 nan 0.000 0.463 209 D N 1.172 121.623 120.400 0.085 0.000 2.363 209 D HA -0.048 4.591 4.640 -0.001 0.000 0.226 209 D C 0.262 176.582 176.300 0.034 0.000 1.020 209 D CA 0.633 54.658 54.000 0.041 0.000 0.892 209 D CB 0.154 40.970 40.800 0.026 0.000 0.900 209 D HN 0.349 nan 8.370 nan 0.000 0.531 210 D N 0.041 120.475 120.400 0.057 0.000 2.402 210 D HA 0.020 4.660 4.640 -0.001 0.000 0.216 210 D C 2.008 178.289 176.300 -0.030 0.000 1.128 210 D CA -0.083 53.956 54.000 0.066 0.000 0.833 210 D CB 1.205 42.133 40.800 0.213 0.000 0.971 210 D HN -0.014 nan 8.370 nan 0.000 0.503 211 V N 1.181 121.033 119.914 -0.105 0.000 2.332 211 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 211 V C 1.927 177.744 176.094 -0.462 0.000 1.055 211 V CA 1.809 63.905 62.300 -0.339 0.000 1.038 211 V CB -0.114 31.488 31.823 -0.369 0.000 0.651 211 V HN 0.094 nan 8.190 nan 0.000 0.450 212 D N 0.004 120.294 120.400 -0.184 0.000 2.092 212 D HA -0.208 4.432 4.640 -0.001 0.000 0.193 212 D C 2.223 178.544 176.300 0.035 0.000 0.994 212 D CA 1.839 55.842 54.000 0.005 0.000 0.828 212 D CB -0.314 40.529 40.800 0.072 0.000 0.963 212 D HN 0.798 nan 8.370 nan 0.000 0.450 213 E N 0.487 120.695 120.200 0.014 0.000 2.274 213 E HA -0.098 4.252 4.350 -0.001 0.000 0.194 213 E C 2.244 178.827 176.600 -0.029 0.000 0.996 213 E CA 0.415 56.837 56.400 0.036 0.000 0.840 213 E CB -0.432 29.318 29.700 0.084 0.000 0.772 213 E HN 0.260 nan 8.360 nan 0.000 0.491 214 L N 0.042 121.181 121.223 -0.140 0.000 2.046 214 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 214 L C 2.348 179.174 176.870 -0.073 0.000 1.077 214 L CA 1.113 55.817 54.840 -0.227 0.000 0.747 214 L CB -0.541 41.328 42.059 -0.317 0.000 0.896 214 L HN 0.133 nan 8.230 nan 0.000 0.432 215 Y N 0.169 120.444 120.300 -0.041 0.000 2.165 215 Y HA -0.283 4.266 4.550 -0.001 0.000 0.286 215 Y C 2.871 178.781 175.900 0.017 0.000 1.155 215 Y CA 0.956 59.061 58.100 0.009 0.000 1.164 215 Y CB -0.652 37.819 38.460 0.019 0.000 0.978 215 Y HN 0.210 nan 8.280 nan 0.000 0.513 216 Q N -0.471 119.433 119.800 0.173 0.000 2.124 216 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 216 Q C 2.487 178.504 176.000 0.027 0.000 0.977 216 Q CA 1.110 56.967 55.803 0.090 0.000 0.850 216 Q CB -0.793 27.985 28.738 0.066 0.000 0.901 216 Q HN 0.484 nan 8.270 nan 0.000 0.429 217 L N 0.380 121.586 121.223 -0.030 0.000 2.005 217 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 217 L C 2.029 178.838 176.870 -0.101 0.000 1.072 217 L CA 1.385 56.141 54.840 -0.139 0.000 0.744 217 L CB -0.659 41.237 42.059 -0.272 0.000 0.895 217 L HN 0.107 nan 8.230 nan 0.000 0.433 218 I N -0.131 120.434 120.570 -0.008 0.000 2.335 218 I HA -0.264 3.905 4.170 -0.001 0.000 0.251 218 I C 2.518 178.666 176.117 0.052 0.000 1.129 218 I CA 1.221 62.562 61.300 0.067 0.000 1.402 218 I CB -1.177 36.965 38.000 0.238 0.000 1.069 218 I HN 0.407 nan 8.210 nan 0.000 0.424 219 E N 0.955 121.200 120.200 0.074 0.000 2.031 219 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 219 E C 2.394 179.002 176.600 0.012 0.000 0.994 219 E CA 1.334 57.772 56.400 0.063 0.000 0.800 219 E CB -0.084 29.664 29.700 0.081 0.000 0.752 219 E HN 0.301 nan 8.360 nan 0.000 0.447 220 R N -0.242 120.253 120.500 -0.009 0.000 2.080 220 R HA -0.111 4.228 4.340 -0.001 0.000 0.236 220 R C 2.607 178.880 176.300 -0.045 0.000 1.137 220 R CA 1.513 57.598 56.100 -0.025 0.000 0.943 220 R CB -0.677 29.603 30.300 -0.034 0.000 0.846 220 R HN 0.198 nan 8.270 nan 0.000 0.431 221 L N 0.116 121.299 121.223 -0.067 0.000 2.051 221 L HA -0.272 4.068 4.340 -0.001 0.000 0.214 221 L C 2.683 179.499 176.870 -0.090 0.000 1.076 221 L CA 1.426 56.224 54.840 -0.069 0.000 0.758 221 L CB -0.494 41.520 42.059 -0.074 0.000 0.890 221 L HN 0.213 nan 8.230 nan 0.000 0.433 222 S N -0.434 115.225 115.700 -0.068 0.000 2.368 222 S HA -0.224 4.245 4.470 -0.001 0.000 0.224 222 S C 2.067 176.613 174.600 -0.089 0.000 1.029 222 S CA 1.480 59.642 58.200 -0.064 0.000 0.988 222 S CB -0.097 63.072 63.200 -0.050 0.000 0.838 222 S HN 0.338 nan 8.310 nan 0.000 0.462 223 K N 0.579 120.944 120.400 -0.059 0.000 2.280 223 K HA -0.034 4.286 4.320 -0.001 0.000 0.202 223 K C 1.376 177.917 176.600 -0.098 0.000 1.047 223 K CA 1.330 57.588 56.287 -0.049 0.000 0.942 223 K CB -0.043 32.447 32.500 -0.017 0.000 0.739 223 K HN 0.426 nan 8.250 nan 0.000 0.457 224 E N -0.641 119.479 120.200 -0.134 0.000 2.479 224 E HA 0.064 4.414 4.350 -0.001 0.000 0.193 224 E C 0.216 176.633 176.600 -0.306 0.000 1.049 224 E CA 0.266 56.580 56.400 -0.143 0.000 0.870 224 E CB 0.561 30.224 29.700 -0.061 0.000 0.944 224 E HN 0.512 nan 8.360 nan 0.000 0.492 225 G N 2.503 110.939 108.800 -0.606 0.000 2.272 225 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.280 225 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.280 225 G C -0.176 174.206 174.900 -0.863 0.000 1.067 225 G CA 0.303 44.537 45.100 -1.443 0.000 0.902 225 G HN 0.139 nan 8.290 nan 0.000 0.500 226 R N -1.084 119.159 120.500 -0.428 0.000 2.778 226 R HA 0.550 4.890 4.340 -0.001 0.000 0.277 226 R C 1.080 177.356 176.300 -0.040 0.000 0.977 226 R CA -0.485 55.523 56.100 -0.155 0.000 0.950 226 R CB 1.160 31.425 30.300 -0.058 0.000 1.165 226 R HN 0.178 nan 8.270 nan 0.000 0.474 227 E N 0.719 120.911 120.200 -0.014 0.000 2.023 227 E HA -0.101 4.248 4.350 -0.001 0.000 0.196 227 E C 0.675 177.257 176.600 -0.031 0.000 1.003 227 E CA 2.211 58.606 56.400 -0.007 0.000 0.809 227 E CB 0.059 29.731 29.700 -0.046 0.000 0.755 227 E HN 0.752 nan 8.360 nan 0.000 0.449 228 G N -1.147 107.644 108.800 -0.015 0.000 2.439 228 G HA2 0.233 4.192 3.960 -0.001 0.000 0.186 228 G HA3 0.233 4.192 3.960 -0.001 0.000 0.186 228 G C -1.192 173.746 174.900 0.063 0.000 1.260 228 G CA -0.389 44.714 45.100 0.005 0.000 1.020 228 G HN 0.580 nan 8.290 nan 0.000 0.470 229 I N -2.106 118.523 120.570 0.098 0.000 2.894 229 I HA 0.818 4.988 4.170 -0.001 0.000 0.302 229 I C -1.158 175.035 176.117 0.126 0.000 1.188 229 I CA -1.425 59.961 61.300 0.144 0.000 1.014 229 I CB 2.309 40.408 38.000 0.165 0.000 1.242 229 I HN 0.419 nan 8.210 nan 0.000 0.430 230 I N 3.846 124.493 120.570 0.129 0.000 2.474 230 I HA 0.495 4.664 4.170 -0.001 0.000 0.294 230 I C -0.421 175.812 176.117 0.193 0.000 1.005 230 I CA -0.793 60.579 61.300 0.120 0.000 1.113 230 I CB 1.764 39.796 38.000 0.053 0.000 1.289 230 I HN 0.676 nan 8.210 nan 0.000 0.436 231 M N 5.688 125.417 119.600 0.214 0.000 2.268 231 M HA 0.411 4.891 4.480 -0.001 0.000 0.344 231 M C -0.554 175.923 176.300 0.294 0.000 1.106 231 M CA -0.284 55.180 55.300 0.274 0.000 1.010 231 M CB 1.606 34.352 32.600 0.242 0.000 1.649 231 M HN 0.320 nan 8.290 nan 0.000 0.443 232 K N 1.618 122.171 120.400 0.254 0.000 2.471 232 K HA 0.412 4.732 4.320 -0.001 0.000 0.252 232 K C -0.572 176.142 176.600 0.190 0.000 0.938 232 K CA -0.658 55.775 56.287 0.243 0.000 0.796 232 K CB 1.944 34.586 32.500 0.236 0.000 1.161 232 K HN 0.762 nan 8.250 nan 0.000 0.425 233 S N 1.870 117.683 115.700 0.188 0.000 2.568 233 S HA 0.096 4.566 4.470 -0.001 0.000 0.282 233 S C -1.839 172.892 174.600 0.220 0.000 1.338 233 S CA -0.832 57.468 58.200 0.167 0.000 1.045 233 S CB 0.627 63.956 63.200 0.216 0.000 0.873 233 S HN 0.355 nan 8.310 nan 0.000 0.516 234 P HA -0.094 nan 4.420 nan 0.000 0.219 234 P C 0.664 178.065 177.300 0.168 0.000 1.146 234 P CA 1.175 64.452 63.100 0.295 0.000 0.808 234 P CB -0.110 31.753 31.700 0.272 0.000 0.779 235 D N -1.826 118.655 120.400 0.136 0.000 2.319 235 D HA 0.011 4.650 4.640 -0.001 0.000 0.230 235 D C 0.644 177.004 176.300 0.100 0.000 1.094 235 D CA 0.032 54.093 54.000 0.102 0.000 0.856 235 D CB -0.413 40.440 40.800 0.088 0.000 0.915 235 D HN -0.020 nan 8.370 nan 0.000 0.517 236 M N -0.342 119.331 119.600 0.121 0.000 2.703 236 M HA -0.256 4.224 4.480 -0.001 0.000 0.186 236 M C 0.678 177.042 176.300 0.107 0.000 0.582 236 M CA 0.750 56.122 55.300 0.121 0.000 0.578 236 M CB -1.800 30.863 32.600 0.106 0.000 2.115 236 M HN 0.161 nan 8.290 nan 0.000 0.611 237 K N 0.068 120.535 120.400 0.111 0.000 2.166 237 K HA 0.081 4.401 4.320 -0.001 0.000 0.201 237 K C 0.404 177.066 176.600 0.104 0.000 1.052 237 K CA 0.836 57.177 56.287 0.090 0.000 0.969 237 K CB 0.386 32.932 32.500 0.077 0.000 0.761 237 K HN 0.330 nan 8.250 nan 0.000 0.459 238 K N 1.408 121.912 120.400 0.173 0.000 2.263 238 K HA 0.386 4.706 4.320 -0.001 0.000 0.272 238 K C -0.883 175.879 176.600 0.271 0.000 1.033 238 K CA -0.118 56.297 56.287 0.213 0.000 0.884 238 K CB 1.470 34.184 32.500 0.356 0.000 1.107 238 K HN -0.021 nan 8.250 nan 0.000 0.460 239 I N 3.357 124.019 120.570 0.153 0.000 2.512 239 I HA 0.359 4.528 4.170 -0.001 0.000 0.287 239 I C -0.756 175.409 176.117 0.080 0.000 1.069 239 I CA -1.303 60.088 61.300 0.152 0.000 1.056 239 I CB 1.834 39.895 38.000 0.101 0.000 1.229 239 I HN 0.243 nan 8.210 nan 0.000 0.429 240 V N 2.812 122.791 119.914 0.107 0.000 2.808 240 V HA 0.594 4.713 4.120 -0.001 0.000 0.308 240 V C -0.644 175.491 176.094 0.069 0.000 1.099 240 V CA -0.878 61.443 62.300 0.035 0.000 0.920 240 V CB 1.784 33.568 31.823 -0.066 0.000 1.014 240 V HN 0.833 nan 8.190 nan 0.000 0.425 241 K N 2.970 123.400 120.400 0.050 0.000 2.110 241 K HA 0.697 5.016 4.320 -0.001 0.000 0.263 241 K C -1.709 174.965 176.600 0.124 0.000 0.975 241 K CA -0.641 55.684 56.287 0.062 0.000 0.895 241 K CB 2.043 34.550 32.500 0.013 0.000 1.060 241 K HN 0.868 nan 8.250 nan 0.000 0.448 242 Y N 2.163 122.453 120.300 -0.017 0.000 2.332 242 Y HA 0.272 4.821 4.550 -0.001 0.000 0.325 242 Y C -1.101 174.788 175.900 -0.020 0.000 1.054 242 Y CA -0.960 57.129 58.100 -0.018 0.000 1.119 242 Y CB 1.465 39.923 38.460 -0.004 0.000 1.168 242 Y HN 0.585 nan 8.280 nan 0.000 0.439 243 V N 2.592 122.194 119.914 -0.521 0.000 2.716 243 V HA 0.727 4.846 4.120 -0.001 0.000 0.304 243 V C 0.237 176.007 176.094 -0.540 0.000 1.053 243 V CA -0.123 61.940 62.300 -0.394 0.000 0.984 243 V CB 1.180 32.840 31.823 -0.272 0.000 1.021 243 V HN 0.878 nan 8.190 nan 0.000 0.467 244 T N 1.032 115.420 114.554 -0.276 0.000 2.813 244 T HA 0.343 4.693 4.350 -0.001 0.000 0.297 244 T C -1.677 172.840 174.700 -0.305 0.000 1.036 244 T CA -0.847 61.110 62.100 -0.238 0.000 1.044 244 T CB 0.625 69.442 68.868 -0.086 0.000 0.993 244 T HN 0.605 nan 8.240 nan 0.000 0.535 245 P HA -0.119 nan 4.420 nan 0.000 0.216 245 P C 1.271 178.447 177.300 -0.207 0.000 1.153 245 P CA 1.048 63.905 63.100 -0.406 0.000 0.858 245 P CB -0.231 31.128 31.700 -0.569 0.000 0.789 246 Y N 0.780 120.946 120.300 -0.223 0.000 2.128 246 Y HA -0.261 4.289 4.550 -0.001 0.000 0.284 246 Y C 2.335 178.151 175.900 -0.140 0.000 1.154 246 Y CA 2.035 60.046 58.100 -0.148 0.000 1.149 246 Y CB -1.004 37.389 38.460 -0.112 0.000 0.976 246 Y HN -0.110 nan 8.280 nan 0.000 0.505 247 A N 0.859 123.658 122.820 -0.034 0.000 1.908 247 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 247 A C 2.064 179.491 177.584 -0.263 0.000 1.181 247 A CA 1.993 53.951 52.037 -0.131 0.000 0.627 247 A CB -0.844 18.113 19.000 -0.071 0.000 0.818 247 A HN 0.653 nan 8.150 nan 0.000 0.445 248 N N 0.127 118.675 118.700 -0.254 0.000 2.058 248 N HA -0.109 4.630 4.740 -0.001 0.000 0.191 248 N C 1.737 177.099 175.510 -0.246 0.000 1.037 248 N CA 1.726 54.626 53.050 -0.250 0.000 0.848 248 N CB -0.498 37.859 38.487 -0.216 0.000 1.021 248 N HN 0.555 nan 8.380 nan 0.000 0.422 249 I N 1.157 121.573 120.570 -0.257 0.000 2.142 249 I HA -0.261 3.908 4.170 -0.001 0.000 0.240 249 I C 2.057 178.007 176.117 -0.278 0.000 1.078 249 I CA 1.069 62.233 61.300 -0.228 0.000 1.343 249 I CB -0.311 37.566 38.000 -0.206 0.000 1.046 249 I HN 0.102 nan 8.210 nan 0.000 0.405 250 N N 0.789 119.195 118.700 -0.491 0.000 2.166 250 N HA -0.213 4.527 4.740 -0.001 0.000 0.186 250 N C 1.410 176.773 175.510 -0.246 0.000 1.019 250 N CA 1.432 54.196 53.050 -0.476 0.000 0.856 250 N CB -0.067 37.886 38.487 -0.888 0.000 0.993 250 N HN 0.196 nan 8.380 nan 0.000 0.426 251 D N -0.271 119.992 120.400 -0.228 0.000 2.144 251 D HA -0.079 4.560 4.640 -0.001 0.000 0.199 251 D C 1.833 178.122 176.300 -0.018 0.000 0.984 251 D CA 0.680 54.607 54.000 -0.121 0.000 0.834 251 D CB -0.093 40.566 40.800 -0.234 0.000 0.955 251 D HN 0.376 nan 8.370 nan 0.000 0.465 252 I N 0.519 121.053 120.570 -0.060 0.000 2.202 252 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 252 I C 2.364 178.572 176.117 0.153 0.000 1.091 252 I CA 0.967 62.334 61.300 0.112 0.000 1.368 252 I CB -0.137 37.926 38.000 0.105 0.000 1.058 252 I HN -0.048 nan 8.210 nan 0.000 0.410 253 K N 1.630 122.045 120.400 0.025 0.000 2.044 253 K HA -0.230 4.089 4.320 -0.001 0.000 0.210 253 K C 2.118 178.720 176.600 0.003 0.000 1.049 253 K CA 1.897 58.188 56.287 0.007 0.000 0.927 253 K CB -0.253 32.219 32.500 -0.047 0.000 0.713 253 K HN 0.223 nan 8.250 nan 0.000 0.443 254 I N 0.670 121.226 120.570 -0.023 0.000 2.163 254 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 254 I C 2.445 178.509 176.117 -0.089 0.000 1.085 254 I CA 1.631 62.898 61.300 -0.054 0.000 1.347 254 I CB -0.423 37.543 38.000 -0.056 0.000 1.044 254 I HN 0.473 nan 8.210 nan 0.000 0.408 255 G N -0.273 108.493 108.800 -0.057 0.000 2.511 255 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.217 255 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.217 255 G C 1.802 176.736 174.900 0.057 0.000 1.133 255 G CA 0.582 45.570 45.100 -0.186 0.000 0.792 255 G HN 0.466 nan 8.290 nan 0.000 0.539 256 A N 0.726 123.672 122.820 0.211 0.000 1.972 256 A HA 0.005 4.325 4.320 -0.001 0.000 0.219 256 A C 2.257 179.746 177.584 -0.159 0.000 1.169 256 A CA 1.571 53.667 52.037 0.099 0.000 0.635 256 A CB -0.374 18.686 19.000 0.099 0.000 0.810 256 A HN 0.337 nan 8.150 nan 0.000 0.446 257 R N -0.313 120.107 120.500 -0.133 0.000 2.148 257 R HA -0.071 4.269 4.340 -0.001 0.000 0.227 257 R C 0.861 177.003 176.300 -0.263 0.000 1.103 257 R CA 1.578 57.575 56.100 -0.172 0.000 0.983 257 R CB -0.062 30.149 30.300 -0.148 0.000 0.874 257 R HN 0.501 nan 8.270 nan 0.000 0.451 258 V N -2.720 116.994 119.914 -0.334 0.000 3.006 258 V HA 0.138 4.258 4.120 -0.001 0.000 0.357 258 V C 1.061 176.973 176.094 -0.303 0.000 1.377 258 V CA -0.515 61.539 62.300 -0.410 0.000 1.198 258 V CB -0.649 30.743 31.823 -0.719 0.000 1.216 258 V HN 0.106 nan 8.190 nan 0.000 0.520 259 F N 1.904 121.528 119.950 -0.544 0.000 2.060 259 F HA -0.353 4.173 4.527 -0.001 0.000 0.293 259 F C 1.910 177.416 175.800 -0.490 0.000 1.096 259 F CA 2.738 60.327 58.000 -0.686 0.000 1.241 259 F CB -0.243 37.770 39.000 -1.646 0.000 0.959 259 F HN 0.340 nan 8.300 nan 0.000 0.499 260 Y N 0.139 120.387 120.300 -0.086 0.000 2.578 260 Y HA -0.035 4.515 4.550 -0.001 0.000 0.297 260 Y C 2.052 177.883 175.900 -0.115 0.000 1.176 260 Y CA 0.728 58.793 58.100 -0.058 0.000 1.315 260 Y CB -0.537 37.950 38.460 0.044 0.000 1.031 260 Y HN 0.145 nan 8.280 nan 0.000 0.524 261 E N -0.000 120.163 120.200 -0.062 0.000 2.481 261 E HA 0.099 4.448 4.350 -0.001 0.000 0.195 261 E C 0.001 176.510 176.600 -0.151 0.000 1.047 261 E CA 0.430 56.783 56.400 -0.077 0.000 0.867 261 E CB 0.235 29.870 29.700 -0.110 0.000 0.858 261 E HN 0.376 nan 8.360 nan 0.000 0.513 262 L N 1.165 122.247 121.223 -0.234 0.000 2.354 262 L HA 0.389 4.729 4.340 -0.001 0.000 0.269 262 L C -2.362 174.390 176.870 -0.196 0.000 1.005 262 L CA -2.294 52.366 54.840 -0.299 0.000 0.819 262 L CB 1.714 43.437 42.059 -0.560 0.000 1.311 262 L HN -0.242 nan 8.230 nan 0.000 0.423 263 P HA 0.187 nan 4.420 nan 0.000 0.271 263 P C -2.195 175.098 177.300 -0.011 0.000 1.216 263 P CA -1.211 61.858 63.100 -0.051 0.000 0.776 263 P CB 0.244 31.931 31.700 -0.021 0.000 0.881 264 P HA -0.181 nan 4.420 nan 0.000 0.217 264 P C 1.559 178.936 177.300 0.129 0.000 1.148 264 P CA 1.795 64.941 63.100 0.077 0.000 0.828 264 P CB -0.324 31.416 31.700 0.066 0.000 0.783 265 G N -1.361 107.479 108.800 0.066 0.000 2.462 265 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.220 265 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.220 265 G C 1.498 176.396 174.900 -0.004 0.000 1.121 265 G CA 0.539 45.660 45.100 0.035 0.000 0.758 265 G HN 0.249 nan 8.290 nan 0.000 0.559 266 Y N 0.715 120.912 120.300 -0.173 0.000 2.114 266 Y HA -0.166 4.383 4.550 -0.001 0.000 0.282 266 Y C 2.301 177.954 175.900 -0.413 0.000 1.165 266 Y CA 1.913 59.798 58.100 -0.359 0.000 1.148 266 Y CB -0.251 37.853 38.460 -0.592 0.000 0.972 266 Y HN 0.198 nan 8.280 nan 0.000 0.504 267 F N -0.426 119.534 119.950 0.017 0.000 2.187 267 F HA -0.129 4.398 4.527 -0.001 0.000 0.295 267 F C 2.718 178.481 175.800 -0.063 0.000 1.091 267 F CA 1.706 59.690 58.000 -0.026 0.000 1.308 267 F CB -1.206 37.821 39.000 0.044 0.000 1.030 267 F HN 0.095 nan 8.300 nan 0.000 0.487 268 T N -2.030 112.603 114.554 0.131 0.000 2.737 268 T HA -0.187 4.163 4.350 -0.001 0.000 0.265 268 T C 2.265 176.971 174.700 0.011 0.000 1.038 268 T CA 1.274 63.419 62.100 0.075 0.000 1.144 268 T CB -1.139 67.773 68.868 0.073 0.000 0.866 268 T HN 0.319 nan 8.240 nan 0.000 0.434 269 S N 2.929 118.606 115.700 -0.038 0.000 2.372 269 S HA -0.281 4.189 4.470 -0.001 0.000 0.227 269 S C 2.221 176.771 174.600 -0.084 0.000 1.044 269 S CA 1.361 59.521 58.200 -0.066 0.000 1.050 269 S CB -0.687 62.438 63.200 -0.125 0.000 0.901 269 S HN 0.662 nan 8.310 nan 0.000 0.447 270 R N 0.678 121.081 120.500 -0.161 0.000 2.153 270 R HA 0.277 4.616 4.340 -0.001 0.000 0.218 270 R C 2.317 178.569 176.300 -0.080 0.000 1.072 270 R CA 1.119 57.117 56.100 -0.170 0.000 0.990 270 R CB -0.559 29.561 30.300 -0.299 0.000 0.889 270 R HN 0.462 nan 8.270 nan 0.000 0.452 271 I N 0.541 121.093 120.570 -0.030 0.000 2.179 271 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 271 I C 2.236 178.359 176.117 0.010 0.000 1.088 271 I CA 1.238 62.537 61.300 -0.001 0.000 1.357 271 I CB -0.321 37.696 38.000 0.029 0.000 1.051 271 I HN 0.048 nan 8.210 nan 0.000 0.409 272 S N 0.603 116.327 115.700 0.039 0.000 2.369 272 S HA -0.259 4.211 4.470 -0.001 0.000 0.225 272 S C 2.079 176.803 174.600 0.206 0.000 1.043 272 S CA 1.636 59.906 58.200 0.117 0.000 1.074 272 S CB -0.389 62.931 63.200 0.199 0.000 0.962 272 S HN 0.352 nan 8.310 nan 0.000 0.433 273 R N 0.416 121.007 120.500 0.150 0.000 2.127 273 R HA -0.059 4.281 4.340 -0.001 0.000 0.238 273 R C 2.304 178.686 176.300 0.137 0.000 1.134 273 R CA 1.071 57.257 56.100 0.143 0.000 0.975 273 R CB -0.555 29.732 30.300 -0.021 0.000 0.865 273 R HN 0.374 nan 8.270 nan 0.000 0.447 274 L N 0.183 121.441 121.223 0.058 0.000 2.027 274 L HA -0.130 4.210 4.340 -0.001 0.000 0.206 274 L C 2.711 179.637 176.870 0.093 0.000 1.074 274 L CA 1.190 56.063 54.840 0.055 0.000 0.745 274 L CB -0.506 41.538 42.059 -0.025 0.000 0.898 274 L HN 0.202 nan 8.230 nan 0.000 0.433 275 A N -0.083 122.748 122.820 0.017 0.000 1.873 275 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 275 A C 2.038 179.588 177.584 -0.057 0.000 1.193 275 A CA 1.872 53.865 52.037 -0.074 0.000 0.629 275 A CB -1.009 17.852 19.000 -0.232 0.000 0.826 275 A HN 0.316 nan 8.150 nan 0.000 0.447 276 F N -1.708 118.295 119.950 0.089 0.000 2.134 276 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 276 F C 2.221 178.100 175.800 0.132 0.000 1.097 276 F CA 1.526 59.584 58.000 0.098 0.000 1.264 276 F CB -0.979 38.080 39.000 0.098 0.000 1.001 276 F HN 0.451 nan 8.300 nan 0.000 0.479 277 Y N 0.743 121.177 120.300 0.223 0.000 2.081 277 Y HA -0.271 4.279 4.550 -0.001 0.000 0.280 277 Y C 2.151 178.102 175.900 0.083 0.000 1.163 277 Y CA 1.691 59.883 58.100 0.154 0.000 1.135 277 Y CB -0.811 37.705 38.460 0.094 0.000 0.970 277 Y HN 0.008 nan 8.280 nan 0.000 0.498 278 L N -0.179 121.046 121.223 0.003 0.000 2.042 278 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 278 L C 2.807 179.643 176.870 -0.056 0.000 1.076 278 L CA 1.277 56.063 54.840 -0.090 0.000 0.749 278 L CB -1.046 41.035 42.059 0.036 0.000 0.893 278 L HN 0.405 nan 8.230 nan 0.000 0.432 279 A N -0.301 122.521 122.820 0.003 0.000 1.858 279 A HA -0.268 4.052 4.320 -0.001 0.000 0.216 279 A C 2.263 179.838 177.584 -0.016 0.000 1.190 279 A CA 1.855 53.898 52.037 0.009 0.000 0.617 279 A CB -0.630 18.383 19.000 0.022 0.000 0.827 279 A HN 0.446 nan 8.150 nan 0.000 0.443 280 E N -0.307 119.897 120.200 0.006 0.000 2.070 280 E HA -0.226 4.124 4.350 -0.001 0.000 0.197 280 E C 1.233 177.737 176.600 -0.160 0.000 1.004 280 E CA 1.412 57.801 56.400 -0.017 0.000 0.805 280 E CB -0.019 29.718 29.700 0.062 0.000 0.744 280 E HN 0.314 nan 8.360 nan 0.000 0.451 281 K N 0.485 120.682 120.400 -0.338 0.000 2.487 281 K HA 0.011 4.330 4.320 -0.001 0.000 0.192 281 K C 0.083 176.535 176.600 -0.246 0.000 1.027 281 K CA 0.125 56.158 56.287 -0.422 0.000 1.054 281 K CB 0.144 32.255 32.500 -0.649 0.000 0.824 281 K HN 0.150 nan 8.250 nan 0.000 0.510 282 R N 0.345 120.753 120.500 -0.154 0.000 3.405 282 R HA -0.191 4.149 4.340 -0.001 0.000 0.258 282 R C -0.186 176.080 176.300 -0.057 0.000 1.030 282 R CA 0.415 56.468 56.100 -0.079 0.000 0.691 282 R CB -2.996 27.266 30.300 -0.063 0.000 1.093 282 R HN 0.259 nan 8.270 nan 0.000 0.448 283 I N 1.523 122.065 120.570 -0.048 0.000 2.529 283 I HA 0.086 4.256 4.170 -0.001 0.000 0.284 283 I C 1.247 177.458 176.117 0.157 0.000 1.082 283 I CA 0.576 61.891 61.300 0.025 0.000 1.406 283 I CB 0.579 38.576 38.000 -0.006 0.000 1.405 283 I HN 0.227 nan 8.210 nan 0.000 0.548 284 K N 3.671 124.142 120.400 0.118 0.000 2.305 284 K HA 0.765 5.084 4.320 -0.001 0.000 0.268 284 K C 0.336 176.990 176.600 0.090 0.000 1.034 284 K CA -0.537 55.797 56.287 0.078 0.000 0.879 284 K CB 0.549 33.033 32.500 -0.026 0.000 1.506 284 K HN 0.648 nan 8.250 nan 0.000 0.425 285 G N 1.048 109.865 108.800 0.028 0.000 2.594 285 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.297 285 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.297 285 G C 0.647 175.602 174.900 0.092 0.000 1.273 285 G CA 0.903 46.026 45.100 0.037 0.000 0.974 285 G HN 0.811 nan 8.290 nan 0.000 0.552 286 E N -0.059 120.181 120.200 0.068 0.000 2.153 286 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 286 E C 2.359 179.010 176.600 0.086 0.000 0.988 286 E CA 1.124 57.566 56.400 0.071 0.000 0.811 286 E CB -0.090 29.637 29.700 0.045 0.000 0.746 286 E HN 0.617 nan 8.360 nan 0.000 0.466 287 E N 0.022 120.274 120.200 0.087 0.000 2.110 287 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 287 E C 1.721 178.374 176.600 0.089 0.000 0.988 287 E CA 0.651 57.096 56.400 0.074 0.000 0.804 287 E CB -0.057 29.681 29.700 0.063 0.000 0.745 287 E HN 0.225 nan 8.360 nan 0.000 0.458 288 F N 1.835 121.787 119.950 0.004 0.000 2.113 288 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 288 F C 2.259 178.063 175.800 0.007 0.000 1.103 288 F CA 1.399 59.401 58.000 0.003 0.000 1.248 288 F CB 0.107 39.100 39.000 -0.011 0.000 0.999 288 F HN -0.016 nan 8.300 nan 0.000 0.475 289 E N 0.470 120.829 120.200 0.265 0.000 2.049 289 E HA -0.254 4.095 4.350 -0.001 0.000 0.198 289 E C 2.325 178.956 176.600 0.052 0.000 1.007 289 E CA 1.384 57.883 56.400 0.165 0.000 0.809 289 E CB -0.644 29.125 29.700 0.115 0.000 0.749 289 E HN 0.475 nan 8.360 nan 0.000 0.450 290 R N 0.392 120.911 120.500 0.031 0.000 2.096 290 R HA -0.138 4.201 4.340 -0.001 0.000 0.240 290 R C 2.523 178.801 176.300 -0.038 0.000 1.139 290 R CA 1.579 57.681 56.100 0.003 0.000 0.952 290 R CB -0.447 29.860 30.300 0.012 0.000 0.854 290 R HN 0.061 nan 8.270 nan 0.000 0.436 291 V N 0.619 120.477 119.914 -0.094 0.000 2.358 291 V HA -0.205 3.915 4.120 -0.001 0.000 0.246 291 V C 2.448 178.440 176.094 -0.169 0.000 1.047 291 V CA 1.813 64.023 62.300 -0.149 0.000 1.035 291 V CB -0.758 30.928 31.823 -0.229 0.000 0.658 291 V HN 0.408 nan 8.190 nan 0.000 0.452 292 A N 0.014 122.713 122.820 -0.202 0.000 1.908 292 A HA -0.305 4.015 4.320 -0.001 0.000 0.218 292 A C 2.353 179.913 177.584 -0.040 0.000 1.181 292 A CA 2.391 54.365 52.037 -0.105 0.000 0.627 292 A CB -0.506 18.500 19.000 0.010 0.000 0.818 292 A HN 0.544 nan 8.150 nan 0.000 0.445 293 K N -0.401 119.984 120.400 -0.025 0.000 2.097 293 K HA -0.142 4.178 4.320 -0.001 0.000 0.205 293 K C 1.892 178.480 176.600 -0.021 0.000 1.050 293 K CA 1.533 57.813 56.287 -0.012 0.000 0.938 293 K CB -0.150 32.350 32.500 -0.000 0.000 0.718 293 K HN 0.615 nan 8.250 nan 0.000 0.442 294 E N 0.350 120.530 120.200 -0.033 0.000 2.152 294 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 294 E C 1.876 178.450 176.600 -0.042 0.000 0.983 294 E CA 0.583 56.962 56.400 -0.036 0.000 0.818 294 E CB 0.021 29.697 29.700 -0.041 0.000 0.758 294 E HN 0.160 nan 8.360 nan 0.000 0.467 295 L N 0.657 121.850 121.223 -0.051 0.000 2.017 295 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 295 L C 2.136 178.996 176.870 -0.017 0.000 1.073 295 L CA 2.205 57.022 54.840 -0.039 0.000 0.745 295 L CB -1.037 40.994 42.059 -0.047 0.000 0.894 295 L HN 0.088 nan 8.230 nan 0.000 0.432 296 G N -1.523 107.266 108.800 -0.019 0.000 2.459 296 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.217 296 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.217 296 G C 1.531 176.421 174.900 -0.017 0.000 1.183 296 G CA 0.982 46.073 45.100 -0.016 0.000 0.776 296 G HN 0.506 nan 8.290 nan 0.000 0.552 297 S N 1.224 116.915 115.700 -0.016 0.000 2.383 297 S HA 0.062 4.532 4.470 -0.001 0.000 0.227 297 S C 2.725 177.320 174.600 -0.008 0.000 1.026 297 S CA 1.062 59.254 58.200 -0.014 0.000 0.981 297 S CB -0.331 62.862 63.200 -0.011 0.000 0.818 297 S HN 0.585 nan 8.310 nan 0.000 0.472 298 A N 1.228 124.044 122.820 -0.007 0.000 1.972 298 A HA 0.069 4.389 4.320 -0.001 0.000 0.219 298 A C 2.053 179.664 177.584 0.044 0.000 1.169 298 A CA 1.016 53.057 52.037 0.006 0.000 0.635 298 A CB -0.550 18.442 19.000 -0.014 0.000 0.810 298 A HN 0.452 nan 8.150 nan 0.000 0.446 299 L N -1.314 119.933 121.223 0.039 0.000 2.270 299 L HA 0.036 4.376 4.340 -0.001 0.000 0.210 299 L C 2.258 179.144 176.870 0.027 0.000 1.104 299 L CA 0.485 55.352 54.840 0.045 0.000 0.804 299 L CB -0.100 41.971 42.059 0.021 0.000 0.937 299 L HN 0.349 nan 8.230 nan 0.000 0.450 300 L N -1.823 119.398 121.223 -0.003 0.000 2.356 300 L HA -0.000 4.339 4.340 -0.001 0.000 0.193 300 L C 2.442 179.293 176.870 -0.031 0.000 1.087 300 L CA 0.496 55.312 54.840 -0.040 0.000 0.817 300 L CB -0.376 41.633 42.059 -0.083 0.000 1.035 300 L HN 0.123 nan 8.230 nan 0.000 0.482 301 Q N 0.522 120.303 119.800 -0.032 0.000 2.045 301 Q HA -0.204 4.135 4.340 -0.001 0.000 0.206 301 Q C -0.651 175.330 176.000 -0.031 0.000 0.991 301 Q CA 2.326 58.104 55.803 -0.042 0.000 0.851 301 Q CB -0.712 28.014 28.738 -0.021 0.000 0.911 301 Q HN 0.265 nan 8.270 nan 0.000 0.418 302 P HA -0.177 nan 4.420 nan 0.000 0.215 302 P C 0.828 178.138 177.300 0.016 0.000 1.157 302 P CA 1.168 64.263 63.100 -0.009 0.000 0.868 302 P CB -0.291 31.401 31.700 -0.014 0.000 0.788 303 F N 0.105 119.967 119.950 -0.147 0.000 2.063 303 F HA -0.287 4.239 4.527 -0.001 0.000 0.298 303 F C 2.062 177.718 175.800 -0.239 0.000 1.109 303 F CA 1.074 58.951 58.000 -0.204 0.000 1.212 303 F CB -0.370 38.443 39.000 -0.312 0.000 0.973 303 F HN -0.274 nan 8.300 nan 0.000 0.480 304 V N 0.107 119.976 119.914 -0.075 0.000 2.295 304 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 304 V C 1.995 177.797 176.094 -0.487 0.000 1.049 304 V CA 2.233 64.300 62.300 -0.389 0.000 1.024 304 V CB -0.674 30.860 31.823 -0.482 0.000 0.648 304 V HN 0.349 nan 8.190 nan 0.000 0.447 305 E N 0.064 120.104 120.200 -0.267 0.000 2.118 305 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 305 E C 2.386 178.978 176.600 -0.014 0.000 0.992 305 E CA 1.553 57.886 56.400 -0.111 0.000 0.804 305 E CB -0.200 29.494 29.700 -0.010 0.000 0.741 305 E HN 0.498 nan 8.360 nan 0.000 0.458 306 S N 0.405 116.102 115.700 -0.004 0.000 2.423 306 S HA -0.092 4.377 4.470 -0.001 0.000 0.231 306 S C 1.903 176.550 174.600 0.079 0.000 1.014 306 S CA 0.657 58.884 58.200 0.045 0.000 0.965 306 S CB -0.053 63.173 63.200 0.042 0.000 0.785 306 S HN 0.204 nan 8.310 nan 0.000 0.495 307 I N 0.314 120.899 120.570 0.025 0.000 2.277 307 I HA -0.101 4.068 4.170 -0.001 0.000 0.243 307 I C 1.722 177.924 176.117 0.140 0.000 1.094 307 I CA 0.892 62.215 61.300 0.039 0.000 1.393 307 I CB -0.323 37.631 38.000 -0.076 0.000 1.078 307 I HN 0.192 nan 8.210 nan 0.000 0.417 308 F N 1.355 121.328 119.950 0.037 0.000 2.192 308 F HA -0.252 4.275 4.527 -0.001 0.000 0.301 308 F C 2.220 178.043 175.800 0.038 0.000 1.079 308 F CA 1.139 59.157 58.000 0.029 0.000 1.303 308 F CB -1.144 37.869 39.000 0.022 0.000 1.024 308 F HN 0.157 nan 8.300 nan 0.000 0.494 309 D N -0.092 120.449 120.400 0.235 0.000 2.085 309 D HA -0.106 4.534 4.640 -0.001 0.000 0.199 309 D C 2.603 178.985 176.300 0.137 0.000 0.981 309 D CA 1.138 55.235 54.000 0.162 0.000 0.834 309 D CB -0.712 40.164 40.800 0.126 0.000 0.992 309 D HN 0.027 nan 8.370 nan 0.000 0.457 310 V N 1.210 121.202 119.914 0.129 0.000 2.370 310 V HA -0.259 3.860 4.120 -0.001 0.000 0.252 310 V C 2.381 178.536 176.094 0.101 0.000 1.068 310 V CA 1.850 64.217 62.300 0.110 0.000 1.061 310 V CB -0.433 31.454 31.823 0.106 0.000 0.656 310 V HN 0.267 nan 8.190 nan 0.000 0.455 311 E N -0.335 119.938 120.200 0.121 0.000 2.106 311 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 311 E C 1.919 178.567 176.600 0.079 0.000 0.984 311 E CA 0.837 57.300 56.400 0.105 0.000 0.806 311 E CB 0.008 29.795 29.700 0.145 0.000 0.750 311 E HN 0.565 nan 8.360 nan 0.000 0.458 312 Q N 0.210 120.061 119.800 0.086 0.000 2.491 312 Q HA -0.069 4.270 4.340 -0.001 0.000 0.214 312 Q C -0.008 176.027 176.000 0.058 0.000 0.970 312 Q CA 0.450 56.289 55.803 0.059 0.000 0.960 312 Q CB 0.155 28.930 28.738 0.061 0.000 0.996 312 Q HN 0.371 nan 8.270 nan 0.000 0.524 313 E N -0.658 119.580 120.200 0.063 0.000 3.975 313 E HA -0.239 4.111 4.350 -0.001 0.000 0.342 313 E C 0.116 176.754 176.600 0.064 0.000 0.677 313 E CA 0.965 57.398 56.400 0.055 0.000 1.238 313 E CB -0.931 28.792 29.700 0.038 0.000 1.665 313 E HN 0.588 nan 8.360 nan 0.000 0.429 314 E N 1.118 121.367 120.200 0.082 0.000 2.408 314 E HA 0.066 4.415 4.350 -0.001 0.000 0.259 314 E C -0.208 176.470 176.600 0.130 0.000 1.110 314 E CA -0.110 56.354 56.400 0.106 0.000 0.929 314 E CB 0.613 30.395 29.700 0.137 0.000 0.971 314 E HN -0.053 nan 8.360 nan 0.000 0.438 315 D N 1.229 121.728 120.400 0.164 0.000 2.294 315 D HA 0.281 4.920 4.640 -0.001 0.000 0.250 315 D C -0.475 176.012 176.300 0.312 0.000 1.058 315 D CA -0.302 53.815 54.000 0.195 0.000 0.950 315 D CB 0.912 41.798 40.800 0.144 0.000 1.158 315 D HN 0.301 nan 8.370 nan 0.000 0.453 316 I N 3.452 124.164 120.570 0.236 0.000 2.379 316 I HA 0.166 4.336 4.170 -0.001 0.000 0.290 316 I C 0.335 176.659 176.117 0.344 0.000 1.063 316 I CA -0.091 61.339 61.300 0.217 0.000 1.351 316 I CB 0.051 38.146 38.000 0.158 0.000 1.410 316 I HN 0.275 nan 8.210 nan 0.000 0.505 317 H N 5.122 124.322 119.070 0.217 0.000 2.990 317 H HA 0.652 5.207 4.556 -0.001 0.000 0.336 317 H C -1.647 173.804 175.328 0.206 0.000 1.306 317 H CA -1.114 55.043 56.048 0.182 0.000 1.118 317 H CB 1.834 31.643 29.762 0.079 0.000 1.856 317 H HN 0.632 nan 8.280 nan 0.000 0.538 318 E N 1.732 122.071 120.200 0.232 0.000 2.356 318 E HA 0.512 4.862 4.350 -0.001 0.000 0.275 318 E C -1.328 175.453 176.600 0.301 0.000 0.904 318 E CA -1.073 55.441 56.400 0.190 0.000 0.757 318 E CB 2.796 32.593 29.700 0.163 0.000 1.232 318 E HN 0.414 nan 8.360 nan 0.000 0.442 319 L N 2.928 124.308 121.223 0.262 0.000 2.275 319 L HA 0.546 4.886 4.340 -0.001 0.000 0.288 319 L C -0.744 176.282 176.870 0.260 0.000 1.046 319 L CA -0.911 54.053 54.840 0.206 0.000 0.805 319 L CB 0.128 42.263 42.059 0.127 0.000 1.193 319 L HN 0.560 nan 8.230 nan 0.000 0.426 320 F N 0.832 120.821 119.950 0.066 0.000 2.576 320 F HA 0.750 5.277 4.527 -0.001 0.000 0.313 320 F C -0.784 175.077 175.800 0.103 0.000 1.078 320 F CA -1.265 56.768 58.000 0.056 0.000 0.921 320 F CB 1.291 40.292 39.000 0.002 0.000 1.232 320 F HN 0.197 nan 8.300 nan 0.000 0.459 321 K N 2.023 122.517 120.400 0.158 0.000 2.208 321 K HA 0.821 5.141 4.320 -0.001 0.000 0.247 321 K C -1.122 175.576 176.600 0.163 0.000 0.953 321 K CA -1.136 55.201 56.287 0.084 0.000 0.837 321 K CB 2.646 35.193 32.500 0.077 0.000 1.131 321 K HN 0.729 nan 8.250 nan 0.000 0.431 322 V N -1.557 118.451 119.914 0.157 0.000 3.114 322 V HA 0.611 4.731 4.120 -0.001 0.000 0.308 322 V C -1.214 175.046 176.094 0.277 0.000 1.168 322 V CA -1.244 61.182 62.300 0.210 0.000 1.015 322 V CB 2.010 33.885 31.823 0.086 0.000 1.050 322 V HN 0.690 nan 8.190 nan 0.000 0.433 323 R N 1.266 122.002 120.500 0.394 0.000 2.514 323 R HA 0.862 5.202 4.340 -0.001 0.000 0.301 323 R C -0.930 175.603 176.300 0.389 0.000 0.962 323 R CA -0.627 55.674 56.100 0.335 0.000 0.882 323 R CB 2.097 32.551 30.300 0.258 0.000 1.143 323 R HN 0.970 nan 8.270 nan 0.000 0.452 324 V N -0.679 119.435 119.914 0.333 0.000 2.914 324 V HA 0.405 4.524 4.120 -0.001 0.000 0.314 324 V C 0.589 176.866 176.094 0.305 0.000 1.084 324 V CA -1.099 61.376 62.300 0.291 0.000 0.963 324 V CB 2.337 34.329 31.823 0.282 0.000 1.025 324 V HN 0.666 nan 8.190 nan 0.000 0.432 325 K N 0.579 121.096 120.400 0.196 0.000 1.991 325 K HA 0.136 4.456 4.320 -0.001 0.000 0.207 325 K C 1.032 177.847 176.600 0.357 0.000 1.045 325 K CA 1.240 57.641 56.287 0.190 0.000 0.937 325 K CB 0.033 32.581 32.500 0.080 0.000 0.720 325 K HN 0.610 nan 8.250 nan 0.000 0.438 326 R N 1.524 122.181 120.500 0.262 0.000 2.275 326 R HA 0.192 4.531 4.340 -0.001 0.000 0.326 326 R C 0.869 177.215 176.300 0.078 0.000 0.973 326 R CA -0.115 56.123 56.100 0.230 0.000 0.854 326 R CB 0.586 30.964 30.300 0.130 0.000 1.156 326 R HN 0.219 nan 8.270 nan 0.000 0.487 327 I N 3.261 123.734 120.570 -0.162 0.000 2.290 327 I HA -0.361 3.809 4.170 -0.001 0.000 0.253 327 I C 1.558 177.620 176.117 -0.092 0.000 1.112 327 I CA 1.801 62.787 61.300 -0.523 0.000 1.377 327 I CB 0.298 37.597 38.000 -1.167 0.000 1.060 327 I HN 0.678 nan 8.210 nan 0.000 0.428 328 E N 0.069 120.272 120.200 0.005 0.000 2.347 328 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 328 E C 1.872 178.561 176.600 0.147 0.000 1.008 328 E CA 1.494 57.959 56.400 0.109 0.000 0.852 328 E CB -0.889 28.823 29.700 0.020 0.000 0.783 328 E HN 0.675 nan 8.360 nan 0.000 0.505 329 T N -1.269 113.343 114.554 0.098 0.000 3.023 329 T HA 0.256 4.605 4.350 -0.001 0.000 0.266 329 T C 2.094 176.863 174.700 0.116 0.000 1.093 329 T CA 0.687 62.848 62.100 0.102 0.000 1.129 329 T CB 0.031 68.953 68.868 0.091 0.000 0.899 329 T HN 0.214 nan 8.240 nan 0.000 0.491 330 A N 1.160 124.031 122.820 0.085 0.000 1.858 330 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 330 A C 2.089 179.679 177.584 0.011 0.000 1.190 330 A CA 1.325 53.388 52.037 0.043 0.000 0.617 330 A CB -1.275 17.597 19.000 -0.214 0.000 0.827 330 A HN 0.558 nan 8.150 nan 0.000 0.443 331 Y N 0.279 120.600 120.300 0.035 0.000 2.165 331 Y HA -0.206 4.343 4.550 -0.001 0.000 0.286 331 Y C 2.423 178.359 175.900 0.060 0.000 1.155 331 Y CA 1.910 60.035 58.100 0.042 0.000 1.164 331 Y CB -0.256 38.199 38.460 -0.008 0.000 0.978 331 Y HN 0.250 nan 8.280 nan 0.000 0.513 332 K N -0.395 120.120 120.400 0.193 0.000 2.152 332 K HA -0.217 4.102 4.320 -0.001 0.000 0.206 332 K C 2.018 178.658 176.600 0.066 0.000 1.048 332 K CA 1.802 58.162 56.287 0.121 0.000 0.933 332 K CB -0.283 32.274 32.500 0.095 0.000 0.721 332 K HN 0.356 nan 8.250 nan 0.000 0.447 333 M N 0.177 119.781 119.600 0.007 0.000 2.086 333 M HA -0.173 4.307 4.480 -0.001 0.000 0.261 333 M C 2.147 178.337 176.300 -0.182 0.000 1.067 333 M CA 1.326 56.487 55.300 -0.231 0.000 1.116 333 M CB -0.197 32.215 32.600 -0.313 0.000 1.348 333 M HN -0.075 nan 8.290 nan 0.000 0.407 334 V N 0.229 120.198 119.914 0.093 0.000 2.324 334 V HA -0.291 3.829 4.120 -0.001 0.000 0.250 334 V C 2.267 178.459 176.094 0.163 0.000 1.060 334 V CA 2.372 64.802 62.300 0.217 0.000 1.042 334 V CB -1.332 30.623 31.823 0.220 0.000 0.650 334 V HN 0.559 nan 8.190 nan 0.000 0.450 335 T N -1.571 113.059 114.554 0.126 0.000 2.821 335 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 335 T C 1.880 176.638 174.700 0.097 0.000 1.046 335 T CA 1.504 63.669 62.100 0.110 0.000 1.139 335 T CB -0.403 68.529 68.868 0.107 0.000 0.871 335 T HN 0.565 nan 8.240 nan 0.000 0.454 336 H N 0.335 119.392 119.070 -0.023 0.000 2.326 336 H HA -0.041 4.515 4.556 -0.001 0.000 0.301 336 H C 2.001 177.305 175.328 -0.041 0.000 1.081 336 H CA 1.313 57.330 56.048 -0.050 0.000 1.334 336 H CB -0.285 29.390 29.762 -0.146 0.000 1.385 336 H HN 0.253 nan 8.280 nan 0.000 0.504 337 F N 1.708 121.697 119.950 0.065 0.000 2.091 337 F HA -0.185 4.342 4.527 -0.001 0.000 0.299 337 F C 2.799 178.555 175.800 -0.074 0.000 1.103 337 F CA 1.478 59.450 58.000 -0.045 0.000 1.228 337 F CB -0.941 38.001 39.000 -0.097 0.000 0.984 337 F HN 0.300 nan 8.300 nan 0.000 0.477 338 E N 0.569 120.865 120.200 0.160 0.000 2.171 338 E HA -0.262 4.087 4.350 -0.001 0.000 0.197 338 E C 1.689 178.304 176.600 0.025 0.000 0.997 338 E CA 1.283 57.727 56.400 0.074 0.000 0.810 338 E CB -0.150 29.592 29.700 0.070 0.000 0.738 338 E HN 0.358 nan 8.360 nan 0.000 0.467 339 K N -0.532 119.860 120.400 -0.014 0.000 2.574 339 K HA -0.066 4.254 4.320 -0.001 0.000 0.193 339 K C 0.953 177.522 176.600 -0.053 0.000 1.035 339 K CA 0.422 56.688 56.287 -0.034 0.000 0.982 339 K CB 0.219 32.675 32.500 -0.073 0.000 0.795 339 K HN 0.153 nan 8.250 nan 0.000 0.491 340 L N -3.455 117.741 121.223 -0.045 0.000 3.486 340 L HA 0.255 4.594 4.340 -0.001 0.000 0.181 340 L C 1.180 178.031 176.870 -0.032 0.000 1.261 340 L CA -0.344 54.463 54.840 -0.054 0.000 0.909 340 L CB -0.420 41.578 42.059 -0.101 0.000 1.742 340 L HN -0.022 nan 8.230 nan 0.000 0.599 341 G N 0.377 109.155 108.800 -0.037 0.000 2.606 341 G HA2 0.696 4.655 3.960 -0.001 0.000 0.262 341 G HA3 0.696 4.655 3.960 -0.001 0.000 0.262 341 G C -1.259 173.599 174.900 -0.070 0.000 1.394 341 G CA -0.465 44.582 45.100 -0.089 0.000 1.044 341 G HN 0.073 nan 8.290 nan 0.000 0.553 342 L N 0.548 121.696 121.223 -0.125 0.000 2.415 342 L HA 0.445 4.785 4.340 -0.001 0.000 0.268 342 L C -0.364 176.439 176.870 -0.112 0.000 0.984 342 L CA -0.432 54.360 54.840 -0.079 0.000 0.853 342 L CB 1.778 43.800 42.059 -0.063 0.000 1.215 342 L HN 0.310 nan 8.230 nan 0.000 0.419 343 K N 4.605 124.972 120.400 -0.056 0.000 2.375 343 K HA 0.792 5.112 4.320 -0.001 0.000 0.249 343 K C -0.947 175.715 176.600 0.102 0.000 0.942 343 K CA -0.859 55.415 56.287 -0.022 0.000 0.806 343 K CB 3.423 35.836 32.500 -0.144 0.000 1.227 343 K HN 0.546 nan 8.250 nan 0.000 0.430 344 I N -2.057 118.575 120.570 0.103 0.000 2.892 344 I HA 0.428 4.598 4.170 -0.001 0.000 0.306 344 I C -0.289 175.835 176.117 0.012 0.000 1.078 344 I CA -0.907 60.437 61.300 0.073 0.000 1.032 344 I CB 2.005 40.008 38.000 0.005 0.000 1.229 344 I HN 0.357 nan 8.210 nan 0.000 0.435 345 E N 3.740 123.853 120.200 -0.146 0.000 2.373 345 E HA 0.270 4.619 4.350 -0.001 0.000 0.263 345 E C -0.021 176.422 176.600 -0.261 0.000 1.073 345 E CA -0.311 55.855 56.400 -0.390 0.000 0.894 345 E CB 2.169 31.591 29.700 -0.463 0.000 1.008 345 E HN 0.597 nan 8.360 nan 0.000 0.420 346 I N -0.030 120.363 120.570 -0.295 0.000 4.193 346 I HA 0.112 4.281 4.170 -0.001 0.000 0.287 346 I C 0.324 176.348 176.117 -0.155 0.000 1.175 346 I CA 0.347 61.537 61.300 -0.184 0.000 1.320 346 I CB 0.618 38.525 38.000 -0.154 0.000 1.523 346 I HN 0.152 nan 8.210 nan 0.000 0.450 347 V N 1.842 121.647 119.914 -0.183 0.000 2.888 347 V HA 0.389 4.508 4.120 -0.001 0.000 0.309 347 V C -1.715 174.298 176.094 -0.135 0.000 1.114 347 V CA -0.620 61.608 62.300 -0.121 0.000 0.940 347 V CB 3.032 34.813 31.823 -0.071 0.000 1.021 347 V HN 0.115 nan 8.190 nan 0.000 0.426 348 D N 4.368 124.725 120.400 -0.072 0.000 2.303 348 D HA 0.499 5.139 4.640 -0.001 0.000 0.236 348 D C -0.507 175.842 176.300 0.081 0.000 1.068 348 D CA -0.204 53.794 54.000 -0.002 0.000 0.830 348 D CB 1.579 42.381 40.800 0.003 0.000 1.109 348 D HN 0.171 nan 8.370 nan 0.000 0.496 349 I N 2.783 123.417 120.570 0.107 0.000 2.307 349 I HA 0.071 4.240 4.170 -0.001 0.000 0.287 349 I C 1.489 177.710 176.117 0.175 0.000 1.054 349 I CA -0.223 61.142 61.300 0.107 0.000 1.218 349 I CB 1.335 39.372 38.000 0.062 0.000 1.398 349 I HN 0.500 nan 8.210 nan 0.000 0.475 350 E N 4.756 125.075 120.200 0.198 0.000 2.268 350 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 350 E C 0.521 177.057 176.600 -0.107 0.000 0.995 350 E CA 0.774 57.201 56.400 0.044 0.000 0.836 350 E CB 0.492 30.178 29.700 -0.023 0.000 0.763 350 E HN 0.433 nan 8.360 nan 0.000 0.491 351 E N 1.003 121.188 120.200 -0.025 0.000 2.435 351 E HA -0.102 4.247 4.350 -0.001 0.000 0.210 351 E C -0.036 176.538 176.600 -0.044 0.000 1.321 351 E CA 0.444 56.822 56.400 -0.038 0.000 1.073 351 E CB -0.443 29.253 29.700 -0.006 0.000 1.086 351 E HN 0.225 nan 8.360 nan 0.000 0.512 352 I N 0.863 121.384 120.570 -0.081 0.000 2.406 352 I HA 0.166 4.336 4.170 -0.001 0.000 0.290 352 I C 0.595 176.638 176.117 -0.124 0.000 0.999 352 I CA -1.188 60.073 61.300 -0.065 0.000 1.124 352 I CB 1.374 39.366 38.000 -0.013 0.000 1.289 352 I HN -0.265 nan 8.210 nan 0.000 0.441 353 K N 5.438 125.787 120.400 -0.084 0.000 2.550 353 K HA -0.061 4.258 4.320 -0.001 0.000 0.280 353 K C 0.279 176.816 176.600 -0.104 0.000 0.987 353 K CA 0.569 56.801 56.287 -0.091 0.000 1.048 353 K CB 0.208 32.676 32.500 -0.053 0.000 0.879 353 K HN 0.559 nan 8.250 nan 0.000 0.491 354 D N 0.553 120.876 120.400 -0.128 0.000 3.039 354 D HA -0.214 4.425 4.640 -0.001 0.000 0.222 354 D C 0.504 176.722 176.300 -0.137 0.000 1.179 354 D CA 1.498 55.430 54.000 -0.115 0.000 0.880 354 D CB -0.893 39.866 40.800 -0.067 0.000 1.115 354 D HN 0.908 nan 8.370 nan 0.000 0.416 355 G N -0.897 107.742 108.800 -0.267 0.000 2.441 355 G HA2 0.316 4.276 3.960 -0.001 0.000 0.222 355 G HA3 0.316 4.276 3.960 -0.001 0.000 0.222 355 G C -1.997 172.616 174.900 -0.479 0.000 1.254 355 G CA -0.268 44.595 45.100 -0.394 0.000 0.959 355 G HN 0.064 nan 8.290 nan 0.000 0.474 356 W N 0.190 121.511 121.300 0.034 0.000 2.998 356 W HA 0.818 5.478 4.660 -0.001 0.000 0.335 356 W C -0.018 176.522 176.519 0.035 0.000 1.110 356 W CA -1.058 56.302 57.345 0.025 0.000 1.230 356 W CB 1.564 31.033 29.460 0.015 0.000 1.405 356 W HN 0.500 nan 8.180 nan 0.000 0.493 357 R N 3.026 123.661 120.500 0.225 0.000 2.221 357 R HA 0.579 4.919 4.340 -0.001 0.000 0.327 357 R C -0.918 175.430 176.300 0.081 0.000 1.033 357 R CA -0.430 55.757 56.100 0.146 0.000 0.887 357 R CB 0.506 30.865 30.300 0.099 0.000 1.057 357 R HN 0.683 nan 8.270 nan 0.000 0.455 358 I N 3.546 124.130 120.570 0.023 0.000 2.362 358 I HA 0.188 4.357 4.170 -0.001 0.000 0.289 358 I C -0.103 175.859 176.117 -0.258 0.000 0.994 358 I CA -0.617 60.581 61.300 -0.171 0.000 1.158 358 I CB 2.232 40.069 38.000 -0.273 0.000 1.315 358 I HN 0.483 nan 8.210 nan 0.000 0.451 359 T N 6.347 120.709 114.554 -0.320 0.000 2.728 359 T HA 0.453 4.802 4.350 -0.001 0.000 0.296 359 T C -0.316 174.073 174.700 -0.518 0.000 0.940 359 T CA -0.163 61.750 62.100 -0.312 0.000 1.013 359 T CB 0.172 68.930 68.868 -0.182 0.000 0.912 359 T HN 0.108 nan 8.240 nan 0.000 0.484 360 F N 1.947 121.527 119.950 -0.617 0.000 2.408 360 F HA 0.571 5.097 4.527 -0.001 0.000 0.325 360 F C 0.726 176.222 175.800 -0.506 0.000 1.082 360 F CA -1.018 56.571 58.000 -0.685 0.000 1.032 360 F CB 1.359 39.651 39.000 -1.180 0.000 1.259 360 F HN 0.264 nan 8.300 nan 0.000 0.503 361 K N 1.993 122.375 120.400 -0.029 0.000 2.413 361 K HA 0.399 4.719 4.320 -0.001 0.000 0.257 361 K C -0.994 175.654 176.600 0.080 0.000 0.946 361 K CA -0.733 55.578 56.287 0.040 0.000 0.823 361 K CB 1.222 33.715 32.500 -0.012 0.000 1.109 361 K HN 0.647 nan 8.250 nan 0.000 0.427 362 R N 5.538 126.113 120.500 0.123 0.000 2.346 362 R HA 0.397 4.736 4.340 -0.001 0.000 0.311 362 R C -0.915 175.249 176.300 -0.228 0.000 0.983 362 R CA -0.538 55.493 56.100 -0.115 0.000 0.880 362 R CB 0.741 30.880 30.300 -0.269 0.000 1.100 362 R HN 0.597 nan 8.270 nan 0.000 0.453 363 L N 4.146 125.186 121.223 -0.305 0.000 2.344 363 L HA 0.407 4.746 4.340 -0.001 0.000 0.272 363 L C -1.055 175.533 176.870 -0.470 0.000 1.035 363 L CA -0.959 53.739 54.840 -0.236 0.000 0.807 363 L CB 1.447 43.452 42.059 -0.090 0.000 1.237 363 L HN 0.677 nan 8.230 nan 0.000 0.442 364 Y N 2.125 122.438 120.300 0.021 0.000 2.686 364 Y HA 0.267 4.817 4.550 -0.001 0.000 0.331 364 Y C -1.862 174.045 175.900 0.012 0.000 0.996 364 Y CA -1.810 56.288 58.100 -0.002 0.000 1.293 364 Y CB 0.766 39.219 38.460 -0.013 0.000 1.092 364 Y HN 0.404 nan 8.280 nan 0.000 0.524 365 P HA -0.098 nan 4.420 nan 0.000 0.214 365 P C 0.990 178.333 177.300 0.072 0.000 1.162 365 P CA 1.412 64.550 63.100 0.063 0.000 0.871 365 P CB 0.646 32.360 31.700 0.024 0.000 0.783 366 D N -0.041 120.402 120.400 0.071 0.000 2.106 366 D HA -0.175 4.464 4.640 -0.001 0.000 0.191 366 D C 2.069 178.414 176.300 0.076 0.000 0.997 366 D CA 1.890 55.923 54.000 0.054 0.000 0.834 366 D CB -0.968 39.862 40.800 0.051 0.000 0.956 366 D HN 0.043 nan 8.370 nan 0.000 0.448 367 A N 0.525 123.420 122.820 0.124 0.000 1.892 367 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 367 A C 2.403 180.066 177.584 0.132 0.000 1.188 367 A CA 2.662 54.789 52.037 0.150 0.000 0.631 367 A CB -1.035 18.011 19.000 0.076 0.000 0.822 367 A HN 0.296 nan 8.150 nan 0.000 0.447 368 T N 0.427 115.050 114.554 0.116 0.000 2.821 368 T HA -0.106 4.244 4.350 -0.001 0.000 0.267 368 T C 1.753 176.489 174.700 0.060 0.000 1.046 368 T CA 1.332 63.491 62.100 0.099 0.000 1.139 368 T CB -0.353 68.579 68.868 0.106 0.000 0.871 368 T HN 0.515 nan 8.240 nan 0.000 0.454 369 N N 0.934 119.654 118.700 0.033 0.000 2.173 369 N HA -0.030 4.709 4.740 -0.001 0.000 0.184 369 N C 1.972 177.452 175.510 -0.049 0.000 1.025 369 N CA 0.703 53.751 53.050 -0.002 0.000 0.852 369 N CB -0.244 38.238 38.487 -0.009 0.000 0.998 369 N HN 0.266 nan 8.380 nan 0.000 0.427 370 E N 1.368 121.507 120.200 -0.102 0.000 2.038 370 E HA -0.066 4.284 4.350 -0.001 0.000 0.195 370 E C 2.196 178.685 176.600 -0.186 0.000 1.000 370 E CA 0.534 56.779 56.400 -0.257 0.000 0.803 370 E CB -0.311 29.051 29.700 -0.563 0.000 0.750 370 E HN 0.371 nan 8.360 nan 0.000 0.448 371 I N 0.418 120.969 120.570 -0.031 0.000 2.208 371 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 371 I C 2.666 178.804 176.117 0.036 0.000 1.097 371 I CA 1.012 62.357 61.300 0.075 0.000 1.363 371 I CB -0.229 37.877 38.000 0.176 0.000 1.051 371 I HN 0.023 nan 8.210 nan 0.000 0.413 372 R N 1.467 121.982 120.500 0.026 0.000 2.097 372 R HA -0.217 4.123 4.340 -0.001 0.000 0.236 372 R C 2.136 178.441 176.300 0.009 0.000 1.135 372 R CA 1.975 58.090 56.100 0.024 0.000 0.934 372 R CB -0.351 29.962 30.300 0.022 0.000 0.846 372 R HN 0.345 nan 8.270 nan 0.000 0.431 373 E N -0.082 120.107 120.200 -0.017 0.000 2.085 373 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 373 E C 2.078 178.676 176.600 -0.002 0.000 0.994 373 E CA 1.657 58.046 56.400 -0.018 0.000 0.801 373 E CB -0.201 29.468 29.700 -0.050 0.000 0.743 373 E HN 0.331 nan 8.360 nan 0.000 0.453 374 L N 0.837 122.048 121.223 -0.021 0.000 2.005 374 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 374 L C 2.713 179.609 176.870 0.043 0.000 1.072 374 L CA 1.139 55.989 54.840 0.018 0.000 0.744 374 L CB -0.664 41.389 42.059 -0.010 0.000 0.895 374 L HN 0.257 nan 8.230 nan 0.000 0.433 375 I N -2.379 118.212 120.570 0.036 0.000 2.567 375 I HA -0.067 4.103 4.170 -0.001 0.000 0.257 375 I C 2.038 178.177 176.117 0.037 0.000 1.184 375 I CA 1.334 62.658 61.300 0.040 0.000 1.451 375 I CB -0.986 37.043 38.000 0.049 0.000 1.089 375 I HN 0.146 nan 8.210 nan 0.000 0.441 376 G N 0.896 109.716 108.800 0.033 0.000 2.882 376 G HA2 0.242 4.201 3.960 -0.001 0.000 0.206 376 G HA3 0.242 4.201 3.960 -0.001 0.000 0.206 376 G C 1.282 176.202 174.900 0.033 0.000 1.155 376 G CA 0.311 45.429 45.100 0.030 0.000 0.800 376 G HN 0.855 nan 8.290 nan 0.000 0.524 377 G N -0.171 108.654 108.800 0.042 0.000 2.147 377 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.244 377 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.244 377 G C 0.364 175.301 174.900 0.063 0.000 1.005 377 G CA 0.387 45.514 45.100 0.046 0.000 0.713 377 G HN 0.771 nan 8.290 nan 0.000 0.515 378 K N 0.451 120.903 120.400 0.087 0.000 2.489 378 K HA 0.474 4.793 4.320 -0.001 0.000 0.278 378 K C 0.726 177.439 176.600 0.189 0.000 1.000 378 K CA 0.428 56.789 56.287 0.124 0.000 1.012 378 K CB 0.187 32.759 32.500 0.120 0.000 0.903 378 K HN 0.768 nan 8.250 nan 0.000 0.485 379 A N 4.477 127.375 122.820 0.130 0.000 2.305 379 A HA 0.653 4.972 4.320 -0.001 0.000 0.322 379 A C -0.918 176.747 177.584 0.136 0.000 1.187 379 A CA -0.772 51.292 52.037 0.045 0.000 0.825 379 A CB 0.122 19.110 19.000 -0.020 0.000 1.164 379 A HN 0.697 nan 8.150 nan 0.000 0.498 380 F N 0.632 120.580 119.950 -0.003 0.000 2.685 380 F HA 0.709 5.236 4.527 -0.001 0.000 0.315 380 F C -0.440 175.363 175.800 0.004 0.000 1.126 380 F CA -1.266 56.733 58.000 -0.001 0.000 0.950 380 F CB 0.957 39.955 39.000 -0.003 0.000 1.360 380 F HN 0.627 nan 8.300 nan 0.000 0.469 381 V N -0.483 119.549 119.914 0.197 0.000 2.716 381 V HA 0.528 4.648 4.120 -0.001 0.000 0.304 381 V C -0.306 175.948 176.094 0.266 0.000 1.053 381 V CA -0.472 61.895 62.300 0.111 0.000 0.984 381 V CB 1.351 33.220 31.823 0.077 0.000 1.021 381 V HN 0.831 nan 8.190 nan 0.000 0.467 382 D N 0.000 120.495 120.400 0.158 0.000 6.856 382 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 382 D CA 0.000 54.123 54.000 0.205 0.000 0.868 382 D CB 0.000 40.873 40.800 0.122 0.000 0.688 382 D HN 0.000 nan 8.370 nan 0.000 0.683