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 3hun_1_A DATA FIRST_RESID 25 DATA SEQUENCE TNSDVTPVQA ANQYGYAGLS AAYEPTSAVN VSQTGQLLYQ YNIDTKWNPA DATA SEQUENCE SMTKLMTMYL TLEAVNKGQL SLDDTVTMTN KEYIMSTLPE LSNTKLYPGQ DATA SEQUENCE VWTIADLLQI TVSNSSNAAA LILAKKVSKN TSDFVDLMNN KAKAIGMKNT DATA SEQUENCE HFVNPTGAEN SRLRSFAPTK YKDQERTVTT ARDYAILDLH VIKETPKILD DATA SEQUENCE FTKQLAPTTH AVTYYTFNFS LEGAKMSLPG TDGLKTGSSD TANYNHTITT DATA SEQUENCE KRGKFRINQV IMGAGDYKNL GGEKQRNMMG NALMERSFDQ YKYVKILSKG DATA SEQUENCE EQRINGKKYY VENDLYDVLP SDFSKKDYKL VVEDGKVHAD YPREFINKDY DATA SEQUENCE GPPTVEVHQ 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 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.662 174.700 -0.063 0.000 1.109 25 T CA 0.000 62.075 62.100 -0.042 0.000 1.349 25 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 26 N N 2.336 121.002 118.700 -0.057 0.000 2.441 26 N HA 0.402 5.137 4.740 -0.008 0.000 0.251 26 N C -0.092 175.384 175.510 -0.057 0.000 1.242 26 N CA -0.052 52.960 53.050 -0.063 0.000 0.898 26 N CB 0.561 39.059 38.487 0.018 0.000 1.100 26 N HN 0.226 nan 8.380 nan 0.000 0.443 27 S N 0.920 116.534 115.700 -0.144 0.000 2.587 27 S HA -0.059 4.407 4.470 -0.008 0.000 0.260 27 S C 0.969 175.606 174.600 0.061 0.000 1.353 27 S CA -0.548 57.615 58.200 -0.062 0.000 0.995 27 S CB 0.395 63.501 63.200 -0.156 0.000 0.912 27 S HN 0.681 nan 8.310 nan 0.000 0.568 28 D N -0.244 120.216 120.400 0.101 0.000 2.347 28 D HA -0.031 4.604 4.640 -0.008 0.000 0.215 28 D C 0.749 177.118 176.300 0.116 0.000 0.976 28 D CA 0.330 54.389 54.000 0.098 0.000 0.884 28 D CB -0.586 40.267 40.800 0.088 0.000 0.915 28 D HN 0.298 nan 8.370 nan 0.000 0.526 29 V N -1.812 118.202 119.914 0.167 0.000 2.823 29 V HA 0.672 4.788 4.120 -0.008 0.000 0.312 29 V C 0.245 176.427 176.094 0.147 0.000 1.072 29 V CA -0.764 61.618 62.300 0.136 0.000 0.937 29 V CB 1.473 33.367 31.823 0.120 0.000 1.013 29 V HN 0.126 nan 8.190 nan 0.000 0.430 30 T N 0.727 115.283 114.554 0.003 0.000 2.824 30 T HA 0.518 4.864 4.350 -0.008 0.000 0.277 30 T C -1.806 172.756 174.700 -0.230 0.000 0.975 30 T CA -1.428 60.521 62.100 -0.252 0.000 0.966 30 T CB 1.242 69.944 68.868 -0.277 0.000 1.054 30 T HN 0.534 nan 8.240 nan 0.000 0.533 31 P HA -0.032 nan 4.420 nan 0.000 0.216 31 P C 1.773 178.972 177.300 -0.169 0.000 1.153 31 P CA 0.449 63.380 63.100 -0.283 0.000 0.848 31 P CB -0.183 31.364 31.700 -0.255 0.000 0.787 32 V N -0.222 119.615 119.914 -0.129 0.000 2.407 32 V HA -0.278 3.838 4.120 -0.008 0.000 0.248 32 V C 2.448 178.530 176.094 -0.019 0.000 1.055 32 V CA 1.855 64.127 62.300 -0.047 0.000 1.049 32 V CB -1.272 30.548 31.823 -0.004 0.000 0.662 32 V HN 0.190 nan 8.190 nan 0.000 0.455 33 Q N -0.151 119.631 119.800 -0.029 0.000 2.079 33 Q HA -0.124 4.211 4.340 -0.008 0.000 0.200 33 Q C 2.464 178.486 176.000 0.037 0.000 0.974 33 Q CA 1.619 57.429 55.803 0.011 0.000 0.840 33 Q CB -0.446 28.303 28.738 0.019 0.000 0.898 33 Q HN 0.656 nan 8.270 nan 0.000 0.430 34 A N 1.431 124.252 122.820 0.002 0.000 1.908 34 A HA -0.208 4.108 4.320 -0.008 0.000 0.218 34 A C 2.337 179.997 177.584 0.126 0.000 1.181 34 A CA 1.787 53.848 52.037 0.041 0.000 0.627 34 A CB -0.907 17.996 19.000 -0.163 0.000 0.818 34 A HN 0.412 nan 8.150 nan 0.000 0.445 35 A N 0.104 122.964 122.820 0.068 0.000 1.902 35 A HA -0.226 4.090 4.320 -0.008 0.000 0.217 35 A C 1.877 179.592 177.584 0.219 0.000 1.181 35 A CA 1.973 54.116 52.037 0.177 0.000 0.623 35 A CB -0.817 18.215 19.000 0.053 0.000 0.818 35 A HN 0.641 nan 8.150 nan 0.000 0.443 36 N N -0.345 118.428 118.700 0.121 0.000 2.289 36 N HA -0.135 4.600 4.740 -0.008 0.000 0.184 36 N C 1.788 177.329 175.510 0.052 0.000 1.016 36 N CA 1.433 54.533 53.050 0.084 0.000 0.872 36 N CB -0.150 38.368 38.487 0.052 0.000 0.973 36 N HN 0.662 nan 8.380 nan 0.000 0.433 37 Q N -1.295 118.550 119.800 0.076 0.000 2.424 37 Q HA 0.044 4.379 4.340 -0.008 0.000 0.204 37 Q C -0.126 175.779 176.000 -0.159 0.000 0.933 37 Q CA 0.594 56.385 55.803 -0.020 0.000 0.929 37 Q CB 0.434 29.185 28.738 0.022 0.000 1.037 37 Q HN 0.478 nan 8.270 nan 0.000 0.511 38 Y N -0.514 119.780 120.300 -0.008 0.000 2.516 38 Y HA 0.354 4.900 4.550 -0.007 0.000 0.341 38 Y C 0.730 176.549 175.900 -0.135 0.000 0.912 38 Y CA -0.080 58.002 58.100 -0.031 0.000 1.167 38 Y CB 1.215 39.684 38.460 0.015 0.000 1.195 38 Y HN 0.144 nan 8.280 nan 0.000 0.610 39 G N -0.456 108.249 108.800 -0.159 0.000 2.176 39 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.232 39 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.232 39 G C -0.223 174.295 174.900 -0.636 0.000 0.986 39 G CA -0.192 44.652 45.100 -0.427 0.000 0.643 39 G HN 0.435 nan 8.290 nan 0.000 0.522 40 Y N 0.958 121.258 120.300 0.000 0.000 2.516 40 Y HA 0.668 5.215 4.550 -0.006 0.000 0.341 40 Y C 1.004 176.890 175.900 -0.023 0.000 0.912 40 Y CA -0.526 57.561 58.100 -0.021 0.000 1.167 40 Y CB 0.519 38.960 38.460 -0.032 0.000 1.195 40 Y HN 0.512 nan 8.280 nan 0.000 0.610 41 A N 0.673 123.524 122.820 0.050 0.000 2.491 41 A HA 0.492 4.807 4.320 -0.008 0.000 0.261 41 A C 1.381 178.988 177.584 0.038 0.000 1.101 41 A CA 1.122 53.179 52.037 0.033 0.000 0.772 41 A CB -0.524 18.475 19.000 -0.002 0.000 1.043 41 A HN 1.105 nan 8.150 nan 0.000 0.501 42 G N 1.257 110.082 108.800 0.042 0.000 2.421 42 G HA2 -0.063 3.893 3.960 -0.008 0.000 0.188 42 G HA3 -0.063 3.893 3.960 -0.008 0.000 0.188 42 G C 0.032 174.954 174.900 0.037 0.000 1.001 42 G CA -0.043 45.078 45.100 0.035 0.000 0.693 42 G HN 1.324 nan 8.290 nan 0.000 0.479 43 L N 3.544 124.790 121.223 0.039 0.000 2.418 43 L HA 0.664 4.999 4.340 -0.008 0.000 0.274 43 L C 0.958 177.873 176.870 0.075 0.000 1.135 43 L CA 0.116 54.961 54.840 0.008 0.000 0.870 43 L CB 0.718 42.762 42.059 -0.025 0.000 1.154 43 L HN 0.620 nan 8.230 nan 0.000 0.462 44 S N 3.927 119.726 115.700 0.166 0.000 2.652 44 S HA 0.606 5.072 4.470 -0.008 0.000 0.270 44 S C 1.290 175.993 174.600 0.172 0.000 1.243 44 S CA -0.260 58.043 58.200 0.171 0.000 0.999 44 S CB 1.354 64.660 63.200 0.177 0.000 0.973 44 S HN 0.908 nan 8.310 nan 0.000 0.544 45 A N 1.656 124.528 122.820 0.086 0.000 2.024 45 A HA 0.114 4.429 4.320 -0.008 0.000 0.220 45 A C 2.304 179.899 177.584 0.020 0.000 1.164 45 A CA 1.746 53.815 52.037 0.053 0.000 0.643 45 A CB -1.611 17.408 19.000 0.032 0.000 0.806 45 A HN 1.430 nan 8.150 nan 0.000 0.451 46 A N -1.523 121.273 122.820 -0.040 0.000 2.076 46 A HA -0.079 4.236 4.320 -0.008 0.000 0.220 46 A C 1.804 179.189 177.584 -0.332 0.000 1.160 46 A CA 1.395 53.307 52.037 -0.209 0.000 0.653 46 A CB -0.699 18.100 19.000 -0.336 0.000 0.801 46 A HN 0.644 nan 8.150 nan 0.000 0.455 47 Y N -0.462 119.838 120.300 0.001 0.000 2.511 47 Y HA 0.214 4.759 4.550 -0.008 0.000 0.279 47 Y C 0.845 176.737 175.900 -0.012 0.000 1.157 47 Y CA -0.067 58.030 58.100 -0.005 0.000 1.300 47 Y CB -0.146 38.294 38.460 -0.034 0.000 1.052 47 Y HN 0.264 nan 8.280 nan 0.000 0.529 48 E N 3.239 123.492 120.200 0.088 0.000 2.652 48 E HA -0.058 4.288 4.350 -0.008 0.000 0.255 48 E C -2.273 174.360 176.600 0.055 0.000 0.952 48 E CA -1.126 55.306 56.400 0.053 0.000 0.947 48 E CB 0.269 30.001 29.700 0.055 0.000 0.912 48 E HN 0.109 nan 8.360 nan 0.000 0.489 49 P HA 0.096 nan 4.420 nan 0.000 0.279 49 P C 0.153 177.431 177.300 -0.036 0.000 1.276 49 P CA -0.371 62.727 63.100 -0.004 0.000 0.801 49 P CB 0.891 32.590 31.700 -0.001 0.000 1.127 50 T N -0.923 113.437 114.554 -0.323 0.000 2.777 50 T HA -0.010 4.336 4.350 -0.008 0.000 0.266 50 T C 1.011 175.554 174.700 -0.262 0.000 1.040 50 T CA 1.591 63.413 62.100 -0.462 0.000 1.141 50 T CB -0.363 67.847 68.868 -1.097 0.000 0.868 50 T HN 0.771 nan 8.240 nan 0.000 0.444 51 S N -0.849 114.765 115.700 -0.144 0.000 2.615 51 S HA 0.790 5.256 4.470 -0.008 0.000 0.269 51 S C -1.643 173.053 174.600 0.161 0.000 1.161 51 S CA -0.646 57.556 58.200 0.003 0.000 0.817 51 S CB 2.139 65.276 63.200 -0.106 0.000 1.131 51 S HN 0.572 nan 8.310 nan 0.000 0.467 52 A N 0.059 123.036 122.820 0.262 0.000 2.594 52 A HA 0.862 5.178 4.320 -0.008 0.000 0.296 52 A C -1.436 176.309 177.584 0.268 0.000 1.061 52 A CA -0.528 51.667 52.037 0.263 0.000 0.689 52 A CB 1.400 20.584 19.000 0.306 0.000 1.280 52 A HN 2.055 nan 8.150 nan 0.000 0.406 53 V N 1.714 121.760 119.914 0.219 0.000 2.851 53 V HA 0.577 4.692 4.120 -0.008 0.000 0.307 53 V C -1.351 174.827 176.094 0.140 0.000 1.129 53 V CA -0.684 61.714 62.300 0.163 0.000 0.932 53 V CB 2.151 34.010 31.823 0.061 0.000 1.024 53 V HN 0.987 nan 8.190 nan 0.000 0.426 54 N N 3.669 122.443 118.700 0.124 0.000 2.372 54 N HA 0.720 5.456 4.740 -0.008 0.000 0.291 54 N C -1.582 173.874 175.510 -0.091 0.000 1.024 54 N CA -0.432 52.608 53.050 -0.016 0.000 0.873 54 N CB 2.433 40.886 38.487 -0.056 0.000 1.206 54 N HN 0.476 nan 8.380 nan 0.000 0.486 55 V N 2.081 121.912 119.914 -0.137 0.000 2.709 55 V HA 0.438 4.553 4.120 -0.008 0.000 0.308 55 V C -0.199 175.778 176.094 -0.195 0.000 1.062 55 V CA -0.486 61.711 62.300 -0.172 0.000 0.901 55 V CB 1.876 33.604 31.823 -0.158 0.000 1.003 55 V HN 0.827 nan 8.190 nan 0.000 0.425 56 S N 4.145 119.737 115.700 -0.180 0.000 2.603 56 S HA 0.210 4.676 4.470 -0.008 0.000 0.268 56 S C 0.750 175.286 174.600 -0.106 0.000 1.317 56 S CA 0.075 58.217 58.200 -0.097 0.000 1.012 56 S CB 1.399 64.628 63.200 0.048 0.000 0.926 56 S HN 0.845 nan 8.310 nan 0.000 0.539 57 Q N 1.198 120.946 119.800 -0.086 0.000 2.364 57 Q HA -0.075 4.261 4.340 -0.008 0.000 0.209 57 Q C 1.779 177.749 176.000 -0.050 0.000 0.977 57 Q CA 2.032 57.776 55.803 -0.099 0.000 0.885 57 Q CB -1.021 27.666 28.738 -0.086 0.000 0.941 57 Q HN 0.993 nan 8.270 nan 0.000 0.464 58 T N -4.625 109.936 114.554 0.011 0.000 3.160 58 T HA 0.257 4.602 4.350 -0.008 0.000 0.257 58 T C 1.319 176.133 174.700 0.191 0.000 1.147 58 T CA 0.511 62.695 62.100 0.141 0.000 1.064 58 T CB 0.021 69.028 68.868 0.231 0.000 0.949 58 T HN 0.433 nan 8.240 nan 0.000 0.526 59 G N 0.598 109.371 108.800 -0.044 0.000 2.159 59 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.227 59 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.227 59 G C -0.189 174.740 174.900 0.049 0.000 0.986 59 G CA 0.014 45.010 45.100 -0.173 0.000 0.651 59 G HN 0.794 nan 8.290 nan 0.000 0.523 60 Q N 0.395 120.143 119.800 -0.086 0.000 2.279 60 Q HA 0.604 4.940 4.340 -0.008 0.000 0.256 60 Q C 0.603 176.388 176.000 -0.359 0.000 0.937 60 Q CA -0.659 54.864 55.803 -0.467 0.000 0.933 60 Q CB 0.382 28.812 28.738 -0.514 0.000 1.189 60 Q HN 0.418 nan 8.270 nan 0.000 0.417 61 L N 5.843 126.858 121.223 -0.347 0.000 2.418 61 L HA 0.016 4.351 4.340 -0.008 0.000 0.274 61 L C 0.674 177.389 176.870 -0.257 0.000 1.135 61 L CA 0.087 54.785 54.840 -0.237 0.000 0.870 61 L CB 0.287 42.247 42.059 -0.166 0.000 1.154 61 L HN 0.744 nan 8.230 nan 0.000 0.462 62 L N 3.926 125.011 121.223 -0.230 0.000 2.575 62 L HA 0.224 4.560 4.340 -0.008 0.000 0.228 62 L C -0.306 176.611 176.870 0.079 0.000 1.075 62 L CA -0.016 54.689 54.840 -0.225 0.000 0.867 62 L CB 0.211 42.045 42.059 -0.375 0.000 1.097 62 L HN 0.494 nan 8.230 nan 0.000 0.485 63 Y N 0.952 121.206 120.300 -0.077 0.000 2.436 63 Y HA 0.438 4.983 4.550 -0.008 0.000 0.327 63 Y C -1.532 174.362 175.900 -0.010 0.000 1.138 63 Y CA -0.877 57.209 58.100 -0.023 0.000 1.042 63 Y CB 1.390 39.828 38.460 -0.037 0.000 1.302 63 Y HN -0.043 nan 8.280 nan 0.000 0.439 64 Q N 5.298 124.615 119.800 -0.806 0.000 2.305 64 Q HA 0.398 4.734 4.340 -0.008 0.000 0.271 64 Q C -2.208 173.462 176.000 -0.550 0.000 1.046 64 Q CA -1.055 54.458 55.803 -0.485 0.000 0.798 64 Q CB 3.395 31.980 28.738 -0.255 0.000 1.286 64 Q HN 0.647 nan 8.270 nan 0.000 0.435 65 Y N 3.130 123.199 120.300 -0.385 0.000 2.317 65 Y HA 0.224 4.800 4.550 0.042 0.000 0.329 65 Y C -0.784 175.055 175.900 -0.102 0.000 1.101 65 Y CA -0.760 57.215 58.100 -0.208 0.000 1.228 65 Y CB 0.595 39.031 38.460 -0.040 0.000 1.123 65 Y HN 0.772 nan 8.280 nan 0.000 0.457 66 N N 4.278 122.747 118.700 -0.385 0.000 2.747 66 N HA -0.260 4.476 4.740 -0.008 0.000 0.249 66 N C 1.054 176.460 175.510 -0.173 0.000 1.107 66 N CA 1.455 54.297 53.050 -0.346 0.000 0.707 66 N CB -1.407 36.762 38.487 -0.530 0.000 1.054 66 N HN 0.917 nan 8.380 nan 0.000 0.555 67 I N -3.498 117.005 120.570 -0.112 0.000 2.850 67 I HA -0.080 4.086 4.170 -0.008 0.000 0.266 67 I C 0.600 176.699 176.117 -0.029 0.000 1.257 67 I CA 1.411 62.681 61.300 -0.050 0.000 1.465 67 I CB 0.036 38.014 38.000 -0.037 0.000 1.091 67 I HN -0.094 nan 8.210 nan 0.000 0.467 68 D N 1.089 121.464 120.400 -0.042 0.000 2.395 68 D HA 0.122 4.757 4.640 -0.008 0.000 0.213 68 D C 0.229 176.521 176.300 -0.013 0.000 1.110 68 D CA 0.161 54.151 54.000 -0.017 0.000 0.835 68 D CB 0.571 41.360 40.800 -0.017 0.000 0.965 68 D HN 0.259 nan 8.370 nan 0.000 0.505 69 T N 1.929 116.464 114.554 -0.032 0.000 2.870 69 T HA 0.084 4.430 4.350 -0.008 0.000 0.300 69 T C 0.684 175.418 174.700 0.055 0.000 0.989 69 T CA -0.000 62.094 62.100 -0.010 0.000 1.139 69 T CB 1.230 70.061 68.868 -0.060 0.000 0.920 69 T HN -0.088 nan 8.240 nan 0.000 0.537 70 K N 2.633 123.084 120.400 0.086 0.000 2.355 70 K HA 0.296 4.611 4.320 -0.008 0.000 0.270 70 K C -0.418 176.355 176.600 0.288 0.000 1.003 70 K CA -0.264 56.098 56.287 0.124 0.000 0.957 70 K CB 1.021 33.559 32.500 0.063 0.000 0.939 70 K HN 0.603 nan 8.250 nan 0.000 0.482 71 W N 1.621 122.885 121.300 -0.059 0.000 3.275 71 W HA 0.064 4.688 4.660 -0.060 0.000 0.306 71 W C -1.309 175.157 176.519 -0.088 0.000 1.259 71 W CA -0.807 56.499 57.345 -0.066 0.000 1.194 71 W CB 1.527 30.952 29.460 -0.059 0.000 1.375 71 W HN 0.526 nan 8.180 nan 0.000 0.564 72 N N 4.917 123.223 118.700 -0.657 0.000 2.431 72 N HA 0.135 4.871 4.740 -0.008 0.000 0.265 72 N C -1.322 174.048 175.510 -0.233 0.000 1.184 72 N CA -1.147 51.635 53.050 -0.447 0.000 0.943 72 N CB 1.423 39.567 38.487 -0.573 0.000 1.080 72 N HN 0.067 nan 8.380 nan 0.000 0.477 73 P HA 0.031 nan 4.420 nan 0.000 0.236 73 P C 0.450 177.689 177.300 -0.101 0.000 1.177 73 P CA 0.678 63.685 63.100 -0.155 0.000 0.773 73 P CB 0.052 31.563 31.700 -0.316 0.000 0.878 74 A N 0.684 123.439 122.820 -0.107 0.000 5.483 74 A HA -0.293 4.023 4.320 -0.008 0.000 0.309 74 A C 1.893 179.461 177.584 -0.026 0.000 1.898 74 A CA 2.035 54.019 52.037 -0.088 0.000 0.716 74 A CB -2.448 16.478 19.000 -0.123 0.000 1.309 74 A HN 0.208 nan 8.150 nan 0.000 0.380 75 S N 0.125 115.821 115.700 -0.007 0.000 2.547 75 S HA -0.032 4.433 4.470 -0.008 0.000 0.235 75 S C 1.623 176.265 174.600 0.069 0.000 0.980 75 S CA 1.613 59.834 58.200 0.034 0.000 0.941 75 S CB -0.451 62.782 63.200 0.054 0.000 0.763 75 S HN 0.482 nan 8.310 nan 0.000 0.532 76 M N 0.885 120.518 119.600 0.055 0.000 2.539 76 M HA -0.077 4.399 4.480 -0.008 0.000 0.261 76 M C 1.759 178.199 176.300 0.234 0.000 1.069 76 M CA 0.867 56.230 55.300 0.104 0.000 1.081 76 M CB -0.887 31.690 32.600 -0.039 0.000 1.412 76 M HN 0.207 nan 8.290 nan 0.000 0.482 77 T N 0.585 115.250 114.554 0.185 0.000 2.915 77 T HA -0.097 4.249 4.350 -0.008 0.000 0.269 77 T C 1.646 176.441 174.700 0.159 0.000 1.071 77 T CA 1.034 63.309 62.100 0.291 0.000 1.132 77 T CB -0.093 68.905 68.868 0.216 0.000 0.878 77 T HN 0.446 nan 8.240 nan 0.000 0.479 78 K N 0.675 121.136 120.400 0.101 0.000 2.360 78 K HA 0.024 4.340 4.320 -0.008 0.000 0.201 78 K C 2.017 178.649 176.600 0.054 0.000 1.046 78 K CA 0.443 56.754 56.287 0.040 0.000 0.945 78 K CB -0.249 32.256 32.500 0.009 0.000 0.750 78 K HN 0.176 nan 8.250 nan 0.000 0.464 79 L N 0.994 122.290 121.223 0.123 0.000 2.042 79 L HA -0.166 4.170 4.340 -0.008 0.000 0.210 79 L C 2.226 179.130 176.870 0.056 0.000 1.076 79 L CA 1.646 56.543 54.840 0.094 0.000 0.749 79 L CB -0.390 41.754 42.059 0.142 0.000 0.893 79 L HN 0.151 nan 8.230 nan 0.000 0.432 80 M N -1.243 118.373 119.600 0.027 0.000 2.175 80 M HA -0.141 4.335 4.480 -0.008 0.000 0.264 80 M C 1.996 178.290 176.300 -0.010 0.000 1.063 80 M CA 2.243 57.513 55.300 -0.051 0.000 1.119 80 M CB -0.827 31.561 32.600 -0.352 0.000 1.377 80 M HN 0.243 nan 8.290 nan 0.000 0.415 81 T N 0.614 115.174 114.554 0.011 0.000 2.777 81 T HA -0.078 4.267 4.350 -0.008 0.000 0.266 81 T C 1.776 176.539 174.700 0.105 0.000 1.040 81 T CA 1.927 64.118 62.100 0.151 0.000 1.141 81 T CB -0.210 68.702 68.868 0.073 0.000 0.868 81 T HN 0.443 nan 8.240 nan 0.000 0.444 82 M N 0.026 119.647 119.600 0.034 0.000 2.080 82 M HA -0.120 4.356 4.480 -0.008 0.000 0.260 82 M C 2.210 178.561 176.300 0.085 0.000 1.068 82 M CA 1.788 57.093 55.300 0.009 0.000 1.109 82 M CB -0.575 32.019 32.600 -0.010 0.000 1.342 82 M HN 0.252 nan 8.290 nan 0.000 0.405 83 Y N 1.606 121.890 120.300 -0.026 0.000 2.081 83 Y HA -0.233 4.313 4.550 -0.007 0.000 0.280 83 Y C 1.896 177.788 175.900 -0.014 0.000 1.163 83 Y CA 1.687 59.774 58.100 -0.022 0.000 1.135 83 Y CB -0.689 37.739 38.460 -0.053 0.000 0.970 83 Y HN 0.104 nan 8.280 nan 0.000 0.498 84 L N -0.877 120.250 121.223 -0.161 0.000 2.131 84 L HA -0.229 4.107 4.340 -0.008 0.000 0.210 84 L C 2.296 179.126 176.870 -0.067 0.000 1.092 84 L CA 1.731 56.419 54.840 -0.253 0.000 0.759 84 L CB -0.948 40.971 42.059 -0.233 0.000 0.903 84 L HN 0.224 nan 8.230 nan 0.000 0.435 85 T N 0.271 114.843 114.554 0.030 0.000 2.737 85 T HA -0.124 4.221 4.350 -0.008 0.000 0.265 85 T C 1.962 176.657 174.700 -0.010 0.000 1.038 85 T CA 1.169 63.277 62.100 0.013 0.000 1.144 85 T CB -0.232 68.613 68.868 -0.038 0.000 0.866 85 T HN 0.187 nan 8.240 nan 0.000 0.434 86 L N 0.807 122.034 121.223 0.005 0.000 2.201 86 L HA -0.046 4.290 4.340 -0.008 0.000 0.212 86 L C 2.738 179.610 176.870 0.004 0.000 1.105 86 L CA 1.178 56.041 54.840 0.039 0.000 0.775 86 L CB -0.466 41.657 42.059 0.105 0.000 0.913 86 L HN 0.348 nan 8.230 nan 0.000 0.440 87 E N 0.540 120.695 120.200 -0.074 0.000 2.110 87 E HA -0.241 4.105 4.350 -0.008 0.000 0.193 87 E C 2.237 178.795 176.600 -0.070 0.000 0.988 87 E CA 1.119 57.449 56.400 -0.117 0.000 0.804 87 E CB 0.048 29.568 29.700 -0.300 0.000 0.745 87 E HN 0.471 nan 8.360 nan 0.000 0.458 88 A N 0.516 123.302 122.820 -0.056 0.000 1.902 88 A HA -0.124 4.191 4.320 -0.008 0.000 0.217 88 A C 2.396 179.974 177.584 -0.009 0.000 1.181 88 A CA 1.342 53.363 52.037 -0.026 0.000 0.623 88 A CB -0.661 18.335 19.000 -0.006 0.000 0.818 88 A HN 0.218 nan 8.150 nan 0.000 0.443 89 V N 1.105 121.020 119.914 0.001 0.000 2.287 89 V HA -0.291 3.825 4.120 -0.008 0.000 0.248 89 V C 2.284 178.387 176.094 0.015 0.000 1.053 89 V CA 2.249 64.559 62.300 0.015 0.000 1.027 89 V CB -1.007 30.837 31.823 0.034 0.000 0.646 89 V HN 0.555 nan 8.190 nan 0.000 0.447 90 N N 0.235 118.943 118.700 0.014 0.000 2.205 90 N HA -0.149 4.586 4.740 -0.008 0.000 0.186 90 N C 1.681 177.195 175.510 0.006 0.000 1.015 90 N CA 1.177 54.236 53.050 0.015 0.000 0.862 90 N CB -0.295 38.203 38.487 0.017 0.000 0.986 90 N HN 0.521 nan 8.380 nan 0.000 0.429 91 K N -0.303 120.094 120.400 -0.004 0.000 2.487 91 K HA 0.109 4.424 4.320 -0.008 0.000 0.192 91 K C 0.746 177.345 176.600 -0.001 0.000 1.027 91 K CA 0.390 56.673 56.287 -0.006 0.000 1.054 91 K CB 0.180 32.669 32.500 -0.017 0.000 0.824 91 K HN 0.222 nan 8.250 nan 0.000 0.510 92 G N 1.851 110.653 108.800 0.003 0.000 2.143 92 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.248 92 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.248 92 G C 0.512 175.414 174.900 0.004 0.000 0.991 92 G CA 0.468 45.571 45.100 0.005 0.000 0.689 92 G HN 0.465 nan 8.290 nan 0.000 0.522 93 Q N -1.556 118.245 119.800 0.001 0.000 2.408 93 Q HA 0.563 4.899 4.340 -0.008 0.000 0.205 93 Q C 0.649 176.651 176.000 0.003 0.000 0.919 93 Q CA 0.541 56.345 55.803 0.001 0.000 0.932 93 Q CB 0.822 29.560 28.738 -0.001 0.000 1.058 93 Q HN 0.528 nan 8.270 nan 0.000 0.517 94 L N -0.917 120.309 121.223 0.005 0.000 2.469 94 L HA 0.534 4.869 4.340 -0.008 0.000 0.256 94 L C -1.603 175.274 176.870 0.012 0.000 1.006 94 L CA -0.565 54.278 54.840 0.005 0.000 0.832 94 L CB 2.557 44.616 42.059 -0.001 0.000 1.421 94 L HN -0.157 nan 8.230 nan 0.000 0.410 95 S N 2.001 117.710 115.700 0.015 0.000 2.503 95 S HA 0.514 4.980 4.470 -0.008 0.000 0.301 95 S C 1.045 175.664 174.600 0.033 0.000 1.087 95 S CA -0.667 57.547 58.200 0.024 0.000 1.042 95 S CB 0.968 64.182 63.200 0.023 0.000 1.043 95 S HN 0.697 nan 8.310 nan 0.000 0.489 96 L N 2.512 123.766 121.223 0.052 0.000 2.189 96 L HA -0.097 4.239 4.340 -0.008 0.000 0.214 96 L C 1.250 178.161 176.870 0.068 0.000 1.097 96 L CA 1.099 55.985 54.840 0.077 0.000 0.764 96 L CB -0.270 41.864 42.059 0.125 0.000 0.900 96 L HN 0.631 nan 8.230 nan 0.000 0.436 97 D N -0.977 119.454 120.400 0.051 0.000 2.348 97 D HA -0.010 4.625 4.640 -0.008 0.000 0.211 97 D C 0.418 176.741 176.300 0.039 0.000 0.998 97 D CA 0.306 54.331 54.000 0.043 0.000 0.873 97 D CB -0.066 40.753 40.800 0.031 0.000 0.925 97 D HN 0.213 nan 8.370 nan 0.000 0.524 98 D N 0.482 120.903 120.400 0.035 0.000 2.400 98 D HA 0.083 4.718 4.640 -0.008 0.000 0.238 98 D C 0.942 177.268 176.300 0.043 0.000 1.157 98 D CA 0.635 54.653 54.000 0.030 0.000 0.889 98 D CB 0.880 41.692 40.800 0.019 0.000 1.199 98 D HN 0.089 nan 8.370 nan 0.000 0.436 99 T N -2.764 111.818 114.554 0.047 0.000 2.864 99 T HA 0.734 5.079 4.350 -0.008 0.000 0.289 99 T C -0.639 174.102 174.700 0.068 0.000 1.082 99 T CA -0.842 61.302 62.100 0.074 0.000 1.009 99 T CB 1.336 70.252 68.868 0.079 0.000 1.234 99 T HN 0.069 nan 8.240 nan 0.000 0.526 100 V N 0.831 120.805 119.914 0.101 0.000 2.733 100 V HA 0.556 4.672 4.120 -0.008 0.000 0.306 100 V C -0.378 175.785 176.094 0.114 0.000 1.084 100 V CA -0.747 61.595 62.300 0.070 0.000 0.905 100 V CB 2.309 34.147 31.823 0.025 0.000 1.010 100 V HN 1.163 nan 8.190 nan 0.000 0.424 101 T N 6.226 120.831 114.554 0.085 0.000 2.749 101 T HA 0.490 4.835 4.350 -0.008 0.000 0.287 101 T C 0.038 174.788 174.700 0.083 0.000 0.970 101 T CA -0.491 61.674 62.100 0.108 0.000 0.980 101 T CB 0.811 69.727 68.868 0.081 0.000 0.924 101 T HN 0.355 nan 8.240 nan 0.000 0.456 102 M N 3.527 123.192 119.600 0.108 0.000 2.242 102 M HA 0.332 4.808 4.480 -0.008 0.000 0.344 102 M C 1.016 177.356 176.300 0.067 0.000 1.140 102 M CA -0.212 55.123 55.300 0.058 0.000 1.160 102 M CB 0.433 33.076 32.600 0.071 0.000 1.491 102 M HN 0.818 nan 8.290 nan 0.000 0.459 103 T N -1.693 112.890 114.554 0.049 0.000 2.773 103 T HA 0.445 4.790 4.350 -0.008 0.000 0.278 103 T C 0.911 175.659 174.700 0.080 0.000 1.011 103 T CA -0.808 61.328 62.100 0.060 0.000 1.014 103 T CB 1.016 69.913 68.868 0.048 0.000 1.293 103 T HN 0.639 nan 8.240 nan 0.000 0.554 104 N N -0.019 118.731 118.700 0.083 0.000 2.149 104 N HA -0.151 4.584 4.740 -0.008 0.000 0.188 104 N C 1.962 177.555 175.510 0.140 0.000 1.019 104 N CA 0.953 54.075 53.050 0.120 0.000 0.857 104 N CB -0.145 38.397 38.487 0.091 0.000 0.997 104 N HN 0.577 nan 8.380 nan 0.000 0.426 105 K N 1.416 121.880 120.400 0.107 0.000 2.044 105 K HA -0.218 4.098 4.320 -0.008 0.000 0.210 105 K C 1.356 177.965 176.600 0.015 0.000 1.049 105 K CA 1.599 57.959 56.287 0.123 0.000 0.927 105 K CB 0.104 32.678 32.500 0.123 0.000 0.713 105 K HN 0.079 nan 8.250 nan 0.000 0.443 106 E N -0.581 119.595 120.200 -0.039 0.000 2.208 106 E HA -0.150 4.195 4.350 -0.008 0.000 0.193 106 E C 1.569 178.073 176.600 -0.160 0.000 0.988 106 E CA 0.823 57.124 56.400 -0.164 0.000 0.828 106 E CB -0.287 29.319 29.700 -0.157 0.000 0.763 106 E HN 0.393 nan 8.360 nan 0.000 0.478 107 Y N 0.787 121.007 120.300 -0.134 0.000 2.145 107 Y HA -0.194 4.352 4.550 -0.006 0.000 0.286 107 Y C 1.794 177.618 175.900 -0.126 0.000 1.145 107 Y CA 1.504 59.526 58.100 -0.130 0.000 1.148 107 Y CB -0.180 38.254 38.460 -0.043 0.000 0.981 107 Y HN -0.018 nan 8.280 nan 0.000 0.507 108 I N -0.244 120.293 120.570 -0.056 0.000 2.208 108 I HA -0.415 3.751 4.170 -0.008 0.000 0.245 108 I C 2.420 178.394 176.117 -0.240 0.000 1.097 108 I CA 1.911 63.163 61.300 -0.080 0.000 1.363 108 I CB -0.413 37.669 38.000 0.138 0.000 1.051 108 I HN 0.296 nan 8.210 nan 0.000 0.413 109 M N 0.117 119.455 119.600 -0.436 0.000 2.149 109 M HA -0.189 4.286 4.480 -0.008 0.000 0.261 109 M C 2.217 178.249 176.300 -0.446 0.000 1.064 109 M CA 2.090 56.993 55.300 -0.660 0.000 1.102 109 M CB -0.525 31.567 32.600 -0.847 0.000 1.369 109 M HN 0.355 nan 8.290 nan 0.000 0.408 110 S N -1.449 113.981 115.700 -0.449 0.000 2.593 110 S HA 0.036 4.502 4.470 -0.008 0.000 0.217 110 S C 1.181 175.533 174.600 -0.413 0.000 0.966 110 S CA 0.639 58.582 58.200 -0.429 0.000 0.914 110 S CB -0.561 62.354 63.200 -0.474 0.000 0.776 110 S HN 0.530 nan 8.310 nan 0.000 0.523 111 T N -0.976 113.335 114.554 -0.406 0.000 3.332 111 T HA 0.420 4.766 4.350 -0.008 0.000 0.304 111 T C 0.148 174.743 174.700 -0.174 0.000 0.971 111 T CA -0.597 61.315 62.100 -0.314 0.000 0.954 111 T CB -0.579 68.038 68.868 -0.419 0.000 1.175 111 T HN 0.262 nan 8.240 nan 0.000 0.519 112 L N 2.242 123.377 121.223 -0.148 0.000 2.593 112 L HA 0.175 4.511 4.340 -0.008 0.000 0.287 112 L C -2.020 174.819 176.870 -0.052 0.000 1.243 112 L CA -1.247 53.555 54.840 -0.065 0.000 0.890 112 L CB -0.132 41.896 42.059 -0.051 0.000 1.134 112 L HN 0.053 nan 8.230 nan 0.000 0.502 113 P HA -0.009 nan 4.420 nan 0.000 0.265 113 P C -0.053 177.236 177.300 -0.019 0.000 1.193 113 P CA 0.201 63.291 63.100 -0.017 0.000 0.765 113 P CB 0.433 32.131 31.700 -0.004 0.000 0.823 114 E N -0.733 119.457 120.200 -0.016 0.000 3.916 114 E HA -0.201 4.145 4.350 -0.008 0.000 0.331 114 E C -0.290 176.298 176.600 -0.021 0.000 0.729 114 E CA 0.819 57.213 56.400 -0.011 0.000 1.222 114 E CB -1.824 27.870 29.700 -0.010 0.000 1.633 114 E HN 0.433 nan 8.360 nan 0.000 0.437 115 L N 1.040 122.242 121.223 -0.035 0.000 2.331 115 L HA 0.351 4.686 4.340 -0.008 0.000 0.275 115 L C 0.897 177.741 176.870 -0.043 0.000 1.022 115 L CA -0.695 54.118 54.840 -0.045 0.000 0.812 115 L CB 1.757 43.779 42.059 -0.062 0.000 1.257 115 L HN -0.129 nan 8.230 nan 0.000 0.435 116 S N 2.651 118.332 115.700 -0.032 0.000 2.784 116 S HA 0.035 4.501 4.470 -0.008 0.000 0.322 116 S C -0.266 174.313 174.600 -0.036 0.000 1.234 116 S CA 0.414 58.607 58.200 -0.011 0.000 1.064 116 S CB -0.618 62.588 63.200 0.009 0.000 0.787 116 S HN 0.601 nan 8.310 nan 0.000 0.506 117 N N 0.694 119.381 118.700 -0.021 0.000 3.265 117 N HA 0.292 5.028 4.740 -0.008 0.000 0.235 117 N C -1.486 174.008 175.510 -0.027 0.000 1.343 117 N CA -0.491 52.515 53.050 -0.073 0.000 0.904 117 N CB 2.019 40.422 38.487 -0.141 0.000 1.492 117 N HN 0.507 nan 8.380 nan 0.000 0.504 118 T N 0.153 114.663 114.554 -0.073 0.000 2.893 118 T HA 0.437 4.782 4.350 -0.008 0.000 0.293 118 T C -1.023 173.590 174.700 -0.144 0.000 1.027 118 T CA -0.558 61.548 62.100 0.010 0.000 0.988 118 T CB 0.851 69.861 68.868 0.235 0.000 1.043 118 T HN 0.282 nan 8.240 nan 0.000 0.461 119 K N 3.341 123.645 120.400 -0.160 0.000 2.412 119 K HA 0.298 4.614 4.320 -0.008 0.000 0.281 119 K C -0.435 175.924 176.600 -0.402 0.000 1.027 119 K CA -0.005 56.047 56.287 -0.391 0.000 0.989 119 K CB 0.397 32.582 32.500 -0.525 0.000 0.935 119 K HN 0.465 nan 8.250 nan 0.000 0.475 120 L N 5.032 126.017 121.223 -0.396 0.000 2.283 120 L HA 0.275 4.610 4.340 -0.008 0.000 0.281 120 L C -0.765 176.091 176.870 -0.023 0.000 1.033 120 L CA -0.878 53.795 54.840 -0.278 0.000 0.848 120 L CB 0.103 41.899 42.059 -0.438 0.000 1.226 120 L HN 0.471 nan 8.230 nan 0.000 0.429 121 Y N 3.557 124.011 120.300 0.257 0.000 2.319 121 Y HA 0.257 4.803 4.550 -0.007 0.000 0.328 121 Y C -1.860 174.121 175.900 0.135 0.000 1.133 121 Y CA -2.567 55.655 58.100 0.203 0.000 1.265 121 Y CB 0.297 38.846 38.460 0.148 0.000 1.218 121 Y HN 0.396 nan 8.280 nan 0.000 0.508 122 P HA 0.117 nan 4.420 nan 0.000 0.265 122 P C 0.777 178.161 177.300 0.139 0.000 1.193 122 P CA 1.454 64.636 63.100 0.137 0.000 0.765 122 P CB 0.690 32.432 31.700 0.070 0.000 0.823 123 G N 1.496 110.372 108.800 0.126 0.000 2.317 123 G HA2 -0.230 3.726 3.960 -0.008 0.000 0.227 123 G HA3 -0.230 3.726 3.960 -0.008 0.000 0.227 123 G C 0.136 175.133 174.900 0.161 0.000 1.042 123 G CA -0.395 44.775 45.100 0.117 0.000 0.623 123 G HN 0.578 nan 8.290 nan 0.000 0.509 124 Q N 0.398 120.342 119.800 0.239 0.000 2.395 124 Q HA 0.447 4.783 4.340 -0.008 0.000 0.271 124 Q C -0.182 176.011 176.000 0.321 0.000 1.026 124 Q CA 0.348 56.342 55.803 0.317 0.000 0.900 124 Q CB 1.743 30.763 28.738 0.470 0.000 1.266 124 Q HN 0.284 nan 8.270 nan 0.000 0.430 125 V N 2.526 122.618 119.914 0.297 0.000 2.384 125 V HA 0.299 4.414 4.120 -0.008 0.000 0.287 125 V C -1.041 175.202 176.094 0.248 0.000 1.020 125 V CA -0.719 61.730 62.300 0.247 0.000 0.850 125 V CB 0.542 32.445 31.823 0.133 0.000 0.987 125 V HN 0.652 nan 8.190 nan 0.000 0.436 126 W N 2.729 124.073 121.300 0.073 0.000 2.587 126 W HA 0.620 5.275 4.660 -0.007 0.000 0.324 126 W C 0.713 177.256 176.519 0.041 0.000 1.040 126 W CA -0.563 56.818 57.345 0.061 0.000 1.222 126 W CB 1.861 31.263 29.460 -0.097 0.000 1.381 126 W HN 0.657 nan 8.180 nan 0.000 0.483 127 T N 0.475 115.162 114.554 0.222 0.000 2.868 127 T HA 0.164 4.509 4.350 -0.008 0.000 0.292 127 T C 1.273 176.052 174.700 0.132 0.000 1.028 127 T CA -0.628 61.556 62.100 0.140 0.000 1.059 127 T CB 0.951 69.878 68.868 0.099 0.000 0.991 127 T HN 0.280 nan 8.240 nan 0.000 0.531 128 I N 1.292 121.901 120.570 0.065 0.000 2.194 128 I HA -0.208 3.957 4.170 -0.008 0.000 0.246 128 I C 2.918 179.019 176.117 -0.026 0.000 1.093 128 I CA 1.856 63.159 61.300 0.004 0.000 1.355 128 I CB -2.167 35.828 38.000 -0.008 0.000 1.046 128 I HN 0.913 nan 8.210 nan 0.000 0.413 129 A N 0.503 123.357 122.820 0.057 0.000 1.883 129 A HA -0.231 4.084 4.320 -0.008 0.000 0.217 129 A C 2.038 179.675 177.584 0.087 0.000 1.186 129 A CA 2.107 54.222 52.037 0.130 0.000 0.624 129 A CB -0.639 18.547 19.000 0.311 0.000 0.822 129 A HN 0.354 nan 8.150 nan 0.000 0.444 130 D N -0.237 120.252 120.400 0.150 0.000 2.178 130 D HA -0.050 4.586 4.640 -0.008 0.000 0.202 130 D C 1.939 178.364 176.300 0.208 0.000 0.974 130 D CA 0.771 54.901 54.000 0.217 0.000 0.841 130 D CB -0.246 40.706 40.800 0.253 0.000 0.953 130 D HN 0.455 nan 8.370 nan 0.000 0.478 131 L N 0.046 121.340 121.223 0.118 0.000 2.056 131 L HA -0.121 4.215 4.340 -0.008 0.000 0.207 131 L C 2.488 179.229 176.870 -0.214 0.000 1.078 131 L CA 0.607 55.398 54.840 -0.081 0.000 0.749 131 L CB -0.311 41.677 42.059 -0.118 0.000 0.901 131 L HN 0.037 nan 8.230 nan 0.000 0.433 132 L N -0.723 120.309 121.223 -0.318 0.000 2.017 132 L HA -0.259 4.077 4.340 -0.008 0.000 0.208 132 L C 2.732 179.339 176.870 -0.439 0.000 1.073 132 L CA 1.112 55.639 54.840 -0.522 0.000 0.745 132 L CB -0.413 41.026 42.059 -1.032 0.000 0.894 132 L HN 0.275 nan 8.230 nan 0.000 0.432 133 Q N 0.722 120.333 119.800 -0.314 0.000 2.045 133 Q HA -0.243 4.092 4.340 -0.008 0.000 0.206 133 Q C 2.028 177.936 176.000 -0.154 0.000 0.991 133 Q CA 2.375 58.146 55.803 -0.052 0.000 0.851 133 Q CB -0.405 28.413 28.738 0.133 0.000 0.911 133 Q HN 0.699 nan 8.270 nan 0.000 0.418 134 I N -3.129 117.309 120.570 -0.220 0.000 2.676 134 I HA -0.084 4.082 4.170 -0.008 0.000 0.259 134 I C 1.736 177.692 176.117 -0.269 0.000 1.194 134 I CA 1.343 62.420 61.300 -0.372 0.000 1.473 134 I CB -0.666 37.035 38.000 -0.499 0.000 1.096 134 I HN -0.030 nan 8.210 nan 0.000 0.443 135 T N 1.175 115.591 114.554 -0.229 0.000 2.684 135 T HA -0.183 4.162 4.350 -0.008 0.000 0.267 135 T C 2.009 176.630 174.700 -0.130 0.000 1.036 135 T CA 2.044 64.036 62.100 -0.180 0.000 1.148 135 T CB -0.355 68.400 68.868 -0.187 0.000 0.863 135 T HN 0.376 nan 8.240 nan 0.000 0.436 136 V N 0.507 120.341 119.914 -0.133 0.000 2.346 136 V HA -0.071 4.045 4.120 -0.008 0.000 0.244 136 V C 2.417 178.405 176.094 -0.176 0.000 1.037 136 V CA 2.065 64.302 62.300 -0.105 0.000 1.029 136 V CB -0.450 31.339 31.823 -0.057 0.000 0.663 136 V HN 0.420 nan 8.190 nan 0.000 0.454 137 S N 0.475 116.052 115.700 -0.205 0.000 2.406 137 S HA -0.106 4.360 4.470 -0.008 0.000 0.228 137 S C 1.715 176.116 174.600 -0.331 0.000 1.020 137 S CA 1.728 59.757 58.200 -0.286 0.000 0.965 137 S CB -0.368 62.736 63.200 -0.160 0.000 0.798 137 S HN 0.799 nan 8.310 nan 0.000 0.488 138 N N 0.410 119.023 118.700 -0.145 0.000 2.220 138 N HA 0.084 4.819 4.740 -0.008 0.000 0.195 138 N C -0.349 175.306 175.510 0.242 0.000 1.123 138 N CA 0.273 53.396 53.050 0.122 0.000 0.874 138 N CB 0.235 38.723 38.487 0.003 0.000 0.995 138 N HN -0.029 nan 8.380 nan 0.000 0.498 139 S N -0.259 115.512 115.700 0.118 0.000 3.631 139 S HA -0.210 4.256 4.470 -0.008 0.000 0.366 139 S C -0.202 174.404 174.600 0.010 0.000 0.993 139 S CA 0.653 58.914 58.200 0.101 0.000 1.167 139 S CB -2.223 61.111 63.200 0.223 0.000 0.909 139 S HN 0.497 nan 8.310 nan 0.000 0.478 140 S N 1.114 116.768 115.700 -0.076 0.000 2.457 140 S HA 0.172 4.637 4.470 -0.008 0.000 0.294 140 S C 1.486 175.991 174.600 -0.159 0.000 1.201 140 S CA -0.533 57.581 58.200 -0.143 0.000 1.112 140 S CB 0.125 63.179 63.200 -0.242 0.000 1.018 140 S HN 0.514 nan 8.310 nan 0.000 0.511 141 N N 4.416 123.030 118.700 -0.144 0.000 2.120 141 N HA -0.138 4.597 4.740 -0.008 0.000 0.188 141 N C 1.973 177.351 175.510 -0.221 0.000 1.024 141 N CA 1.432 54.388 53.050 -0.155 0.000 0.852 141 N CB -0.363 38.045 38.487 -0.132 0.000 1.003 141 N HN 0.747 nan 8.380 nan 0.000 0.424 142 A N 1.352 124.007 122.820 -0.276 0.000 1.902 142 A HA -0.011 4.304 4.320 -0.008 0.000 0.217 142 A C 2.421 179.798 177.584 -0.345 0.000 1.181 142 A CA 1.829 53.658 52.037 -0.346 0.000 0.623 142 A CB -0.784 17.974 19.000 -0.404 0.000 0.818 142 A HN 0.334 nan 8.150 nan 0.000 0.443 143 A N -0.032 122.576 122.820 -0.352 0.000 1.908 143 A HA 0.072 4.387 4.320 -0.008 0.000 0.218 143 A C 2.516 179.922 177.584 -0.297 0.000 1.181 143 A CA 2.369 54.195 52.037 -0.351 0.000 0.627 143 A CB -1.086 17.699 19.000 -0.359 0.000 0.818 143 A HN 1.136 nan 8.150 nan 0.000 0.445 144 A N -0.462 122.203 122.820 -0.259 0.000 1.933 144 A HA -0.041 4.274 4.320 -0.008 0.000 0.218 144 A C 2.143 179.548 177.584 -0.299 0.000 1.175 144 A CA 1.555 53.444 52.037 -0.248 0.000 0.628 144 A CB -0.571 18.325 19.000 -0.173 0.000 0.814 144 A HN 0.488 nan 8.150 nan 0.000 0.444 145 L N -0.893 120.169 121.223 -0.269 0.000 2.156 145 L HA -0.079 4.256 4.340 -0.008 0.000 0.208 145 L C 2.322 179.023 176.870 -0.282 0.000 1.095 145 L CA 0.794 55.479 54.840 -0.259 0.000 0.770 145 L CB -0.357 41.568 42.059 -0.224 0.000 0.914 145 L HN 0.358 nan 8.230 nan 0.000 0.439 146 I N -0.565 119.831 120.570 -0.289 0.000 2.333 146 I HA -0.240 3.925 4.170 -0.008 0.000 0.246 146 I C 2.293 178.247 176.117 -0.272 0.000 1.106 146 I CA 0.984 62.130 61.300 -0.257 0.000 1.411 146 I CB -0.123 37.723 38.000 -0.258 0.000 1.082 146 I HN 0.158 nan 8.210 nan 0.000 0.420 147 L N 0.657 121.691 121.223 -0.316 0.000 2.042 147 L HA -0.226 4.109 4.340 -0.008 0.000 0.210 147 L C 2.886 179.441 176.870 -0.525 0.000 1.076 147 L CA 1.423 56.056 54.840 -0.345 0.000 0.749 147 L CB -0.892 40.972 42.059 -0.326 0.000 0.893 147 L HN 0.242 nan 8.230 nan 0.000 0.432 148 A N 0.408 122.754 122.820 -0.790 0.000 1.917 148 A HA -0.236 4.080 4.320 -0.008 0.000 0.219 148 A C 2.262 179.509 177.584 -0.560 0.000 1.182 148 A CA 1.877 53.110 52.037 -1.340 0.000 0.633 148 A CB -0.397 17.940 19.000 -1.104 0.000 0.819 148 A HN 0.409 nan 8.150 nan 0.000 0.448 149 K N -0.728 119.480 120.400 -0.321 0.000 2.432 149 K HA 0.006 4.322 4.320 -0.008 0.000 0.196 149 K C 1.307 177.839 176.600 -0.113 0.000 1.038 149 K CA 0.615 56.812 56.287 -0.151 0.000 0.986 149 K CB 0.091 32.528 32.500 -0.106 0.000 0.782 149 K HN 0.253 nan 8.250 nan 0.000 0.485 150 K N 0.466 120.778 120.400 -0.147 0.000 2.262 150 K HA 0.037 4.353 4.320 -0.008 0.000 0.200 150 K C 1.928 178.496 176.600 -0.054 0.000 1.049 150 K CA 0.568 56.803 56.287 -0.088 0.000 0.979 150 K CB 0.113 32.558 32.500 -0.092 0.000 0.773 150 K HN -0.048 nan 8.250 nan 0.000 0.474 151 V N 0.677 120.553 119.914 -0.063 0.000 2.649 151 V HA -0.012 4.103 4.120 -0.008 0.000 0.248 151 V C 0.875 177.025 176.094 0.093 0.000 1.054 151 V CA 0.836 63.164 62.300 0.046 0.000 1.073 151 V CB 0.107 32.036 31.823 0.176 0.000 0.699 151 V HN 0.071 nan 8.190 nan 0.000 0.463 152 S N -1.676 114.080 115.700 0.094 0.000 2.667 152 S HA 0.389 4.855 4.470 -0.008 0.000 0.292 152 S C 0.645 175.278 174.600 0.056 0.000 1.126 152 S CA -0.781 57.487 58.200 0.114 0.000 0.881 152 S CB 2.352 65.692 63.200 0.234 0.000 1.132 152 S HN 0.187 nan 8.310 nan 0.000 0.492 153 K N 0.926 121.357 120.400 0.051 0.000 2.032 153 K HA -0.129 4.187 4.320 -0.008 0.000 0.209 153 K C 0.274 176.893 176.600 0.032 0.000 1.048 153 K CA 1.766 58.074 56.287 0.034 0.000 0.927 153 K CB -0.242 32.278 32.500 0.033 0.000 0.712 153 K HN 0.690 nan 8.250 nan 0.000 0.441 154 N N -2.528 116.202 118.700 0.050 0.000 2.972 154 N HA 0.025 4.761 4.740 -0.008 0.000 0.262 154 N C 0.374 175.928 175.510 0.074 0.000 1.478 154 N CA -0.378 52.700 53.050 0.047 0.000 0.841 154 N CB 0.636 39.154 38.487 0.051 0.000 1.512 154 N HN -0.109 nan 8.380 nan 0.000 0.548 155 T N -3.245 111.349 114.554 0.068 0.000 2.857 155 T HA -0.051 4.294 4.350 -0.008 0.000 0.266 155 T C 1.379 176.165 174.700 0.143 0.000 1.048 155 T CA 1.556 63.706 62.100 0.084 0.000 1.139 155 T CB -0.768 68.129 68.868 0.048 0.000 0.874 155 T HN 0.352 nan 8.240 nan 0.000 0.455 156 S N 1.816 117.609 115.700 0.154 0.000 2.368 156 S HA -0.097 4.369 4.470 -0.008 0.000 0.225 156 S C 1.776 176.511 174.600 0.224 0.000 1.030 156 S CA 1.336 59.681 58.200 0.241 0.000 0.999 156 S CB -0.585 62.744 63.200 0.215 0.000 0.844 156 S HN 0.554 nan 8.310 nan 0.000 0.459 157 D N 0.514 121.005 120.400 0.151 0.000 2.178 157 D HA -0.045 4.590 4.640 -0.008 0.000 0.201 157 D C 1.461 177.816 176.300 0.092 0.000 0.980 157 D CA 0.665 54.732 54.000 0.112 0.000 0.842 157 D CB -0.273 40.579 40.800 0.087 0.000 0.948 157 D HN 0.361 nan 8.370 nan 0.000 0.472 158 F N 0.828 120.766 119.950 -0.020 0.000 2.163 158 F HA -0.134 4.389 4.527 -0.008 0.000 0.297 158 F C 2.136 177.868 175.800 -0.113 0.000 1.094 158 F CA 0.759 58.715 58.000 -0.073 0.000 1.290 158 F CB -0.101 38.843 39.000 -0.093 0.000 1.017 158 F HN -0.214 nan 8.300 nan 0.000 0.483 159 V N 0.274 120.159 119.914 -0.048 0.000 2.407 159 V HA -0.283 3.833 4.120 -0.008 0.000 0.248 159 V C 2.017 178.003 176.094 -0.180 0.000 1.055 159 V CA 2.011 64.144 62.300 -0.277 0.000 1.049 159 V CB -0.757 30.673 31.823 -0.654 0.000 0.662 159 V HN 0.253 nan 8.190 nan 0.000 0.455 160 D N 0.087 120.507 120.400 0.033 0.000 2.123 160 D HA -0.181 4.455 4.640 -0.008 0.000 0.196 160 D C 1.989 178.254 176.300 -0.058 0.000 0.992 160 D CA 1.234 55.284 54.000 0.084 0.000 0.833 160 D CB -0.314 40.550 40.800 0.106 0.000 0.954 160 D HN 0.346 nan 8.370 nan 0.000 0.455 161 L N 0.426 121.533 121.223 -0.192 0.000 2.017 161 L HA -0.129 4.206 4.340 -0.008 0.000 0.208 161 L C 2.311 178.979 176.870 -0.337 0.000 1.073 161 L CA 1.518 56.181 54.840 -0.296 0.000 0.745 161 L CB -0.510 41.270 42.059 -0.465 0.000 0.894 161 L HN -0.003 nan 8.230 nan 0.000 0.432 162 M N -0.807 118.512 119.600 -0.468 0.000 2.080 162 M HA -0.231 4.244 4.480 -0.008 0.000 0.260 162 M C 1.936 178.212 176.300 -0.040 0.000 1.068 162 M CA 1.840 56.897 55.300 -0.405 0.000 1.109 162 M CB -0.656 31.570 32.600 -0.623 0.000 1.342 162 M HN 0.312 nan 8.290 nan 0.000 0.405 163 N N 0.368 119.098 118.700 0.050 0.000 2.216 163 N HA -0.084 4.652 4.740 -0.008 0.000 0.183 163 N C 1.359 176.928 175.510 0.097 0.000 1.017 163 N CA 1.030 54.181 53.050 0.169 0.000 0.861 163 N CB -0.554 38.043 38.487 0.183 0.000 0.986 163 N HN 0.349 nan 8.380 nan 0.000 0.428 164 N N 1.381 120.099 118.700 0.030 0.000 2.084 164 N HA -0.150 4.585 4.740 -0.008 0.000 0.190 164 N C 1.695 177.200 175.510 -0.009 0.000 1.030 164 N CA 0.930 53.984 53.050 0.006 0.000 0.849 164 N CB -0.319 38.152 38.487 -0.026 0.000 1.012 164 N HN 0.195 nan 8.380 nan 0.000 0.423 165 K N 1.341 121.716 120.400 -0.041 0.000 2.032 165 K HA 0.010 4.325 4.320 -0.008 0.000 0.209 165 K C 1.786 178.397 176.600 0.020 0.000 1.048 165 K CA 1.480 57.746 56.287 -0.034 0.000 0.927 165 K CB -0.707 31.750 32.500 -0.071 0.000 0.712 165 K HN 0.120 nan 8.250 nan 0.000 0.441 166 A N 0.946 123.820 122.820 0.089 0.000 1.883 166 A HA -0.223 4.092 4.320 -0.008 0.000 0.217 166 A C 2.003 179.619 177.584 0.052 0.000 1.186 166 A CA 2.114 54.221 52.037 0.116 0.000 0.624 166 A CB -0.533 18.588 19.000 0.202 0.000 0.822 166 A HN 0.419 nan 8.150 nan 0.000 0.444 167 K N -0.372 120.058 120.400 0.050 0.000 2.002 167 K HA -0.086 4.230 4.320 -0.008 0.000 0.209 167 K C 2.342 178.947 176.600 0.009 0.000 1.048 167 K CA 1.218 57.523 56.287 0.031 0.000 0.930 167 K CB -0.417 32.103 32.500 0.033 0.000 0.714 167 K HN 0.429 nan 8.250 nan 0.000 0.438 168 A N 1.942 124.759 122.820 -0.005 0.000 1.948 168 A HA -0.163 4.153 4.320 -0.008 0.000 0.220 168 A C 2.087 179.646 177.584 -0.043 0.000 1.177 168 A CA 1.771 53.796 52.037 -0.020 0.000 0.636 168 A CB -0.780 18.203 19.000 -0.029 0.000 0.815 168 A HN 0.533 nan 8.150 nan 0.000 0.449 169 I N -5.415 115.104 120.570 -0.086 0.000 3.956 169 I HA 0.510 4.675 4.170 -0.008 0.000 0.333 169 I C 1.089 177.180 176.117 -0.043 0.000 1.302 169 I CA 0.609 61.806 61.300 -0.172 0.000 1.122 169 I CB 0.098 37.744 38.000 -0.590 0.000 1.013 169 I HN 0.379 nan 8.210 nan 0.000 0.405 170 G N 2.274 111.075 108.800 0.001 0.000 2.130 170 G HA2 -0.237 3.719 3.960 -0.008 0.000 0.216 170 G HA3 -0.237 3.719 3.960 -0.008 0.000 0.216 170 G C 0.114 175.042 174.900 0.046 0.000 0.999 170 G CA 0.006 45.129 45.100 0.038 0.000 0.686 170 G HN 0.411 nan 8.290 nan 0.000 0.515 171 M N 0.603 120.226 119.600 0.037 0.000 3.237 171 M HA 0.252 4.728 4.480 -0.008 0.000 0.266 171 M C 1.540 177.862 176.300 0.037 0.000 1.456 171 M CA 0.196 55.525 55.300 0.047 0.000 1.593 171 M CB 0.113 32.750 32.600 0.062 0.000 1.129 171 M HN 0.130 nan 8.290 nan 0.000 0.547 172 K N 0.586 121.006 120.400 0.034 0.000 2.365 172 K HA -0.006 4.310 4.320 -0.008 0.000 0.199 172 K C 0.685 177.294 176.600 0.016 0.000 1.045 172 K CA 0.676 56.977 56.287 0.025 0.000 0.962 172 K CB 0.191 32.705 32.500 0.023 0.000 0.759 172 K HN 0.517 nan 8.250 nan 0.000 0.469 173 N N 0.819 119.528 118.700 0.015 0.000 2.321 173 N HA 0.051 4.786 4.740 -0.008 0.000 0.242 173 N C -0.887 174.614 175.510 -0.014 0.000 1.141 173 N CA 0.262 53.315 53.050 0.005 0.000 0.864 173 N CB 1.297 39.792 38.487 0.012 0.000 1.100 173 N HN -0.065 nan 8.380 nan 0.000 0.510 174 T N -0.299 114.235 114.554 -0.033 0.000 2.863 174 T HA 0.310 4.656 4.350 -0.008 0.000 0.285 174 T C -1.221 173.394 174.700 -0.142 0.000 1.009 174 T CA -0.330 61.685 62.100 -0.142 0.000 0.989 174 T CB 2.110 70.876 68.868 -0.170 0.000 1.004 174 T HN 0.209 nan 8.240 nan 0.000 0.455 175 H N 1.548 120.377 119.070 -0.401 0.000 3.042 175 H HA 0.535 5.084 4.556 -0.011 0.000 0.345 175 H C -1.836 173.253 175.328 -0.398 0.000 1.052 175 H CA -0.709 55.170 56.048 -0.282 0.000 1.311 175 H CB 0.440 30.146 29.762 -0.094 0.000 1.810 175 H HN 0.420 nan 8.280 nan 0.000 0.505 176 F N 3.843 123.504 119.950 -0.482 0.000 2.432 176 F HA 0.353 4.881 4.527 0.002 0.000 0.329 176 F C 1.141 176.555 175.800 -0.645 0.000 1.076 176 F CA -0.168 57.587 58.000 -0.407 0.000 1.018 176 F CB 1.816 40.643 39.000 -0.287 0.000 1.201 176 F HN 0.451 nan 8.300 nan 0.000 0.489 177 V N -1.510 118.273 119.914 -0.219 0.000 3.382 177 V HA 0.440 4.556 4.120 -0.008 0.000 0.296 177 V C -0.766 175.179 176.094 -0.249 0.000 1.529 177 V CA 0.114 62.251 62.300 -0.272 0.000 1.048 177 V CB -0.498 31.334 31.823 0.014 0.000 0.878 177 V HN 0.886 nan 8.190 nan 0.000 0.442 178 N N -1.546 117.061 118.700 -0.156 0.000 3.227 178 N HA 0.483 5.219 4.740 -0.008 0.000 0.241 178 N C -3.151 172.334 175.510 -0.042 0.000 1.480 178 N CA -0.782 52.211 53.050 -0.096 0.000 0.886 178 N CB 0.598 39.065 38.487 -0.034 0.000 1.406 178 N HN -0.163 nan 8.380 nan 0.000 0.514 179 P HA 0.090 nan 4.420 nan 0.000 0.245 179 P C 0.474 177.755 177.300 -0.032 0.000 1.212 179 P CA 1.066 64.170 63.100 0.008 0.000 0.774 179 P CB 0.190 31.843 31.700 -0.079 0.000 0.999 180 T N -6.245 108.293 114.554 -0.026 0.000 2.964 180 T HA 0.373 4.719 4.350 -0.008 0.000 0.250 180 T C 1.583 176.283 174.700 0.001 0.000 0.982 180 T CA 0.842 62.925 62.100 -0.030 0.000 0.959 180 T CB -0.345 68.489 68.868 -0.057 0.000 1.141 180 T HN 0.119 nan 8.240 nan 0.000 0.494 181 G N 1.659 110.470 108.800 0.018 0.000 2.195 181 G HA2 -0.022 3.933 3.960 -0.008 0.000 0.246 181 G HA3 -0.022 3.933 3.960 -0.008 0.000 0.246 181 G C 0.464 175.346 174.900 -0.030 0.000 0.984 181 G CA 0.051 45.163 45.100 0.020 0.000 0.633 181 G HN 1.263 nan 8.290 nan 0.000 0.525 182 A N 0.050 122.848 122.820 -0.037 0.000 2.386 182 A HA 0.598 4.913 4.320 -0.008 0.000 0.246 182 A C 0.506 178.062 177.584 -0.046 0.000 1.089 182 A CA 0.624 52.630 52.037 -0.053 0.000 0.790 182 A CB 0.204 19.176 19.000 -0.047 0.000 1.042 182 A HN 0.557 nan 8.150 nan 0.000 0.497 183 E N 0.124 120.290 120.200 -0.057 0.000 2.413 183 E HA 0.014 4.359 4.350 -0.008 0.000 0.263 183 E C 0.787 177.376 176.600 -0.018 0.000 1.015 183 E CA 0.018 56.393 56.400 -0.042 0.000 0.916 183 E CB 0.410 30.079 29.700 -0.051 0.000 0.947 183 E HN 0.606 nan 8.360 nan 0.000 0.440 184 N N 0.970 119.669 118.700 -0.002 0.000 2.289 184 N HA -0.162 4.574 4.740 -0.008 0.000 0.184 184 N C 1.504 177.023 175.510 0.015 0.000 1.016 184 N CA 1.325 54.385 53.050 0.017 0.000 0.872 184 N CB -0.148 38.362 38.487 0.038 0.000 0.973 184 N HN 0.486 nan 8.380 nan 0.000 0.433 185 S N 0.135 115.837 115.700 0.003 0.000 2.428 185 S HA 0.025 4.490 4.470 -0.008 0.000 0.230 185 S C 1.772 176.373 174.600 0.002 0.000 1.014 185 S CA 0.345 58.546 58.200 0.001 0.000 0.957 185 S CB -0.075 63.121 63.200 -0.007 0.000 0.784 185 S HN 0.219 nan 8.310 nan 0.000 0.499 186 R N 0.582 121.080 120.500 -0.003 0.000 2.237 186 R HA 0.245 4.580 4.340 -0.008 0.000 0.219 186 R C 1.793 178.107 176.300 0.022 0.000 1.080 186 R CA 0.844 56.944 56.100 -0.001 0.000 0.995 186 R CB -0.429 29.860 30.300 -0.019 0.000 0.875 186 R HN 0.440 nan 8.270 nan 0.000 0.462 187 L N -0.035 121.211 121.223 0.038 0.000 2.418 187 L HA 0.037 4.372 4.340 -0.008 0.000 0.218 187 L C 0.820 177.773 176.870 0.138 0.000 1.125 187 L CA 0.392 55.289 54.840 0.094 0.000 0.835 187 L CB -0.240 41.871 42.059 0.086 0.000 0.953 187 L HN 0.165 nan 8.230 nan 0.000 0.454 188 R N -0.177 120.355 120.500 0.054 0.000 3.869 188 R HA -0.322 4.013 4.340 -0.008 0.000 0.424 188 R C 1.620 177.874 176.300 -0.077 0.000 0.241 188 R CA 1.790 57.889 56.100 -0.002 0.000 1.351 188 R CB -1.668 28.635 30.300 0.005 0.000 0.979 188 R HN 0.376 nan 8.270 nan 0.000 0.572 189 S N 0.255 115.814 115.700 -0.235 0.000 2.607 189 S HA 0.035 4.501 4.470 -0.008 0.000 0.224 189 S C 1.368 175.674 174.600 -0.490 0.000 0.969 189 S CA 0.972 58.946 58.200 -0.377 0.000 0.927 189 S CB -0.048 62.869 63.200 -0.472 0.000 0.772 189 S HN 0.392 nan 8.310 nan 0.000 0.533 190 F N 2.070 122.004 119.950 -0.026 0.000 2.776 190 F HA 0.528 5.050 4.527 -0.009 0.000 0.300 190 F C 1.546 177.331 175.800 -0.025 0.000 1.116 190 F CA -0.615 57.365 58.000 -0.034 0.000 1.375 190 F CB -0.644 38.324 39.000 -0.055 0.000 1.109 190 F HN 0.229 nan 8.300 nan 0.000 0.585 191 A N 1.896 124.775 122.820 0.098 0.000 2.520 191 A HA 0.278 4.594 4.320 -0.008 0.000 0.235 191 A C -2.184 175.445 177.584 0.074 0.000 1.065 191 A CA -1.042 51.040 52.037 0.074 0.000 0.764 191 A CB -0.632 18.400 19.000 0.053 0.000 1.002 191 A HN -0.066 nan 8.150 nan 0.000 0.502 192 P HA 0.174 nan 4.420 nan 0.000 0.271 192 P C 0.733 178.119 177.300 0.143 0.000 1.220 192 P CA -0.015 63.163 63.100 0.129 0.000 0.768 192 P CB 0.587 32.390 31.700 0.172 0.000 0.848 193 T N 2.391 117.004 114.554 0.099 0.000 2.720 193 T HA -0.188 4.158 4.350 -0.008 0.000 0.268 193 T C 1.488 176.221 174.700 0.055 0.000 1.037 193 T CA 1.534 63.669 62.100 0.059 0.000 1.144 193 T CB -0.295 68.592 68.868 0.032 0.000 0.864 193 T HN 0.525 nan 8.240 nan 0.000 0.444 194 K N -0.051 120.389 120.400 0.067 0.000 2.442 194 K HA -0.058 4.258 4.320 -0.008 0.000 0.198 194 K C 0.584 177.078 176.600 -0.178 0.000 1.042 194 K CA 1.037 57.284 56.287 -0.066 0.000 0.958 194 K CB -0.020 32.413 32.500 -0.111 0.000 0.766 194 K HN 0.416 nan 8.250 nan 0.000 0.474 195 Y N -0.183 120.138 120.300 0.035 0.000 2.588 195 Y HA 0.228 4.772 4.550 -0.009 0.000 0.247 195 Y C 1.445 177.366 175.900 0.035 0.000 1.157 195 Y CA -0.574 57.554 58.100 0.047 0.000 1.215 195 Y CB 0.633 39.124 38.460 0.051 0.000 1.245 195 Y HN -0.064 nan 8.280 nan 0.000 0.534 196 K N 1.150 121.630 120.400 0.132 0.000 2.074 196 K HA -0.217 4.099 4.320 -0.008 0.000 0.209 196 K C 1.067 177.706 176.600 0.065 0.000 1.048 196 K CA 2.214 58.553 56.287 0.086 0.000 0.926 196 K CB -0.031 32.495 32.500 0.044 0.000 0.713 196 K HN 0.397 nan 8.250 nan 0.000 0.444 197 D N -0.060 120.371 120.400 0.051 0.000 2.328 197 D HA -0.064 4.572 4.640 -0.008 0.000 0.221 197 D C -0.380 175.947 176.300 0.046 0.000 1.072 197 D CA 0.150 54.171 54.000 0.034 0.000 0.850 197 D CB -0.073 40.735 40.800 0.013 0.000 0.922 197 D HN 0.228 nan 8.370 nan 0.000 0.516 198 Q N 0.589 120.441 119.800 0.087 0.000 2.331 198 Q HA 0.191 4.527 4.340 -0.008 0.000 0.257 198 Q C 0.385 176.434 176.000 0.081 0.000 0.957 198 Q CA -0.429 55.437 55.803 0.106 0.000 0.923 198 Q CB 1.820 30.682 28.738 0.207 0.000 1.212 198 Q HN 0.039 nan 8.270 nan 0.000 0.443 199 E N 1.892 122.116 120.200 0.040 0.000 2.102 199 E HA 0.028 4.374 4.350 -0.008 0.000 0.190 199 E C 0.088 176.687 176.600 -0.003 0.000 0.971 199 E CA 0.864 57.271 56.400 0.012 0.000 0.821 199 E CB 0.453 30.145 29.700 -0.013 0.000 0.777 199 E HN 0.429 nan 8.360 nan 0.000 0.460 200 R N 0.465 120.961 120.500 -0.007 0.000 2.540 200 R HA 0.409 4.745 4.340 -0.008 0.000 0.287 200 R C -0.332 175.951 176.300 -0.028 0.000 0.980 200 R CA -0.190 55.884 56.100 -0.043 0.000 0.966 200 R CB 1.553 31.809 30.300 -0.074 0.000 1.106 200 R HN -0.129 nan 8.270 nan 0.000 0.480 201 T N 1.446 115.960 114.554 -0.067 0.000 2.902 201 T HA 0.474 4.819 4.350 -0.008 0.000 0.283 201 T C -0.561 174.065 174.700 -0.123 0.000 1.009 201 T CA -0.545 61.508 62.100 -0.079 0.000 1.051 201 T CB 1.559 70.404 68.868 -0.038 0.000 0.999 201 T HN 0.134 nan 8.240 nan 0.000 0.474 202 V N 1.724 121.548 119.914 -0.151 0.000 2.841 202 V HA 0.852 4.968 4.120 -0.008 0.000 0.310 202 V C 0.050 176.051 176.094 -0.155 0.000 1.090 202 V CA -0.563 61.661 62.300 -0.126 0.000 0.930 202 V CB 2.285 34.070 31.823 -0.064 0.000 1.014 202 V HN 1.029 nan 8.190 nan 0.000 0.425 203 T N 1.620 116.128 114.554 -0.077 0.000 2.648 203 T HA 0.730 5.075 4.350 -0.008 0.000 0.304 203 T C -0.922 173.806 174.700 0.046 0.000 1.312 203 T CA 0.404 62.487 62.100 -0.028 0.000 1.023 203 T CB 2.024 70.895 68.868 0.006 0.000 1.612 203 T HN 1.099 nan 8.240 nan 0.000 0.487 204 T N -1.137 113.466 114.554 0.082 0.000 2.865 204 T HA 0.761 5.106 4.350 -0.008 0.000 0.294 204 T C 1.406 176.170 174.700 0.107 0.000 1.119 204 T CA 0.004 62.156 62.100 0.085 0.000 1.007 204 T CB 1.097 70.000 68.868 0.059 0.000 1.225 204 T HN 0.804 nan 8.240 nan 0.000 0.515 205 A N 0.803 123.670 122.820 0.078 0.000 1.883 205 A HA -0.072 4.243 4.320 -0.008 0.000 0.217 205 A C 2.388 180.032 177.584 0.100 0.000 1.186 205 A CA 1.960 54.051 52.037 0.090 0.000 0.624 205 A CB -0.987 18.047 19.000 0.056 0.000 0.822 205 A HN 0.924 nan 8.150 nan 0.000 0.444 206 R N -0.508 120.030 120.500 0.064 0.000 2.096 206 R HA -0.210 4.126 4.340 -0.008 0.000 0.240 206 R C 1.555 177.902 176.300 0.078 0.000 1.139 206 R CA 2.138 58.269 56.100 0.051 0.000 0.952 206 R CB -0.451 29.868 30.300 0.031 0.000 0.854 206 R HN 0.476 nan 8.270 nan 0.000 0.436 207 D N -0.761 119.702 120.400 0.105 0.000 2.117 207 D HA -0.160 4.475 4.640 -0.008 0.000 0.197 207 D C 1.613 178.001 176.300 0.148 0.000 0.987 207 D CA 1.128 55.199 54.000 0.118 0.000 0.829 207 D CB -0.287 40.590 40.800 0.127 0.000 0.961 207 D HN 0.265 nan 8.370 nan 0.000 0.460 208 Y N 0.998 121.325 120.300 0.046 0.000 2.314 208 Y HA -0.007 4.540 4.550 -0.004 0.000 0.293 208 Y C 2.320 178.234 175.900 0.024 0.000 1.129 208 Y CA 0.802 58.934 58.100 0.054 0.000 1.201 208 Y CB -0.406 38.099 38.460 0.074 0.000 0.999 208 Y HN -0.072 nan 8.280 nan 0.000 0.541 209 A N -0.175 122.713 122.820 0.113 0.000 1.933 209 A HA -0.170 4.145 4.320 -0.008 0.000 0.218 209 A C 2.245 179.806 177.584 -0.038 0.000 1.175 209 A CA 1.707 53.754 52.037 0.018 0.000 0.628 209 A CB -0.958 18.046 19.000 0.006 0.000 0.814 209 A HN 0.478 nan 8.150 nan 0.000 0.444 210 I N -0.973 119.597 120.570 -0.001 0.000 2.252 210 I HA -0.208 3.957 4.170 -0.008 0.000 0.245 210 I C 2.390 178.550 176.117 0.070 0.000 1.102 210 I CA 0.991 62.320 61.300 0.049 0.000 1.385 210 I CB -0.196 37.865 38.000 0.101 0.000 1.064 210 I HN 0.393 nan 8.210 nan 0.000 0.414 211 L N 0.904 122.083 121.223 -0.074 0.000 2.012 211 L HA -0.267 4.068 4.340 -0.008 0.000 0.210 211 L C 1.959 178.681 176.870 -0.247 0.000 1.073 211 L CA 2.049 56.750 54.840 -0.232 0.000 0.748 211 L CB -0.801 40.972 42.059 -0.476 0.000 0.891 211 L HN 0.196 nan 8.230 nan 0.000 0.431 212 D N -0.417 119.871 120.400 -0.186 0.000 2.123 212 D HA -0.225 4.411 4.640 -0.008 0.000 0.196 212 D C 2.323 178.539 176.300 -0.141 0.000 0.992 212 D CA 1.783 55.691 54.000 -0.153 0.000 0.833 212 D CB -0.313 40.429 40.800 -0.096 0.000 0.954 212 D HN 0.383 nan 8.370 nan 0.000 0.455 213 L N 0.140 121.289 121.223 -0.123 0.000 2.046 213 L HA -0.169 4.167 4.340 -0.008 0.000 0.208 213 L C 2.509 179.302 176.870 -0.129 0.000 1.077 213 L CA 1.111 55.859 54.840 -0.153 0.000 0.747 213 L CB -0.402 41.490 42.059 -0.279 0.000 0.896 213 L HN 0.212 nan 8.230 nan 0.000 0.432 214 H N -1.175 117.830 119.070 -0.109 0.000 2.395 214 H HA -0.069 4.482 4.556 -0.008 0.000 0.299 214 H C 2.416 177.609 175.328 -0.226 0.000 1.070 214 H CA 1.456 57.442 56.048 -0.103 0.000 1.356 214 H CB 0.155 29.859 29.762 -0.096 0.000 1.401 214 H HN 0.144 nan 8.280 nan 0.000 0.524 215 V N 1.628 121.333 119.914 -0.348 0.000 2.255 215 V HA -0.248 3.867 4.120 -0.008 0.000 0.247 215 V C 2.656 178.696 176.094 -0.091 0.000 1.051 215 V CA 1.342 63.429 62.300 -0.355 0.000 1.018 215 V CB -0.425 31.183 31.823 -0.359 0.000 0.641 215 V HN 0.306 nan 8.190 nan 0.000 0.445 216 I N 0.161 120.680 120.570 -0.085 0.000 2.208 216 I HA -0.215 3.951 4.170 -0.008 0.000 0.245 216 I C 2.451 178.560 176.117 -0.014 0.000 1.097 216 I CA 1.912 63.186 61.300 -0.043 0.000 1.363 216 I CB -1.031 36.933 38.000 -0.059 0.000 1.051 216 I HN 0.382 nan 8.210 nan 0.000 0.413 217 K N 1.438 121.829 120.400 -0.015 0.000 2.031 217 K HA -0.146 4.170 4.320 -0.008 0.000 0.205 217 K C 1.890 178.520 176.600 0.050 0.000 1.049 217 K CA 1.673 57.966 56.287 0.009 0.000 0.939 217 K CB -0.080 32.414 32.500 -0.010 0.000 0.717 217 K HN 0.346 nan 8.250 nan 0.000 0.438 218 E N -0.939 119.321 120.200 0.100 0.000 2.307 218 E HA 0.027 4.372 4.350 -0.008 0.000 0.195 218 E C -0.049 176.649 176.600 0.163 0.000 0.975 218 E CA 1.060 57.555 56.400 0.157 0.000 0.878 218 E CB 0.622 30.491 29.700 0.280 0.000 0.845 218 E HN 0.414 nan 8.360 nan 0.000 0.488 219 T N -1.155 113.505 114.554 0.176 0.000 3.585 219 T HA 0.211 4.557 4.350 -0.008 0.000 0.252 219 T C -2.239 172.525 174.700 0.106 0.000 1.382 219 T CA -1.593 60.602 62.100 0.159 0.000 1.584 219 T CB 0.858 69.876 68.868 0.249 0.000 0.892 219 T HN -0.160 nan 8.240 nan 0.000 0.671 220 P HA -0.112 nan 4.420 nan 0.000 0.221 220 P C 1.344 178.665 177.300 0.035 0.000 1.145 220 P CA 0.813 63.935 63.100 0.037 0.000 0.795 220 P CB 0.309 32.022 31.700 0.021 0.000 0.775 221 K N 0.902 121.333 120.400 0.052 0.000 2.211 221 K HA -0.125 4.191 4.320 -0.008 0.000 0.204 221 K C 2.034 178.684 176.600 0.083 0.000 1.047 221 K CA 0.832 57.143 56.287 0.041 0.000 0.935 221 K CB -1.397 31.145 32.500 0.070 0.000 0.728 221 K HN 0.111 nan 8.250 nan 0.000 0.452 222 I N 0.266 120.930 120.570 0.156 0.000 2.567 222 I HA -0.223 3.942 4.170 -0.008 0.000 0.257 222 I C 1.331 177.546 176.117 0.163 0.000 1.184 222 I CA 0.999 62.449 61.300 0.250 0.000 1.451 222 I CB 0.098 38.200 38.000 0.170 0.000 1.089 222 I HN 0.215 nan 8.210 nan 0.000 0.441 223 L N -0.008 121.245 121.223 0.049 0.000 2.217 223 L HA -0.169 4.167 4.340 -0.008 0.000 0.211 223 L C 1.928 178.766 176.870 -0.054 0.000 1.107 223 L CA 0.690 55.531 54.840 0.001 0.000 0.783 223 L CB -0.797 41.252 42.059 -0.016 0.000 0.919 223 L HN 0.200 nan 8.230 nan 0.000 0.442 224 D N 0.189 120.501 120.400 -0.147 0.000 2.144 224 D HA -0.163 4.473 4.640 -0.008 0.000 0.199 224 D C 2.036 178.142 176.300 -0.323 0.000 0.984 224 D CA 1.474 55.303 54.000 -0.285 0.000 0.834 224 D CB -0.060 40.456 40.800 -0.474 0.000 0.955 224 D HN 0.247 nan 8.370 nan 0.000 0.465 225 F N 0.654 120.592 119.950 -0.020 0.000 2.219 225 F HA -0.049 4.474 4.527 -0.008 0.000 0.294 225 F C 2.691 178.464 175.800 -0.045 0.000 1.086 225 F CA 1.221 59.203 58.000 -0.030 0.000 1.330 225 F CB -1.123 37.860 39.000 -0.028 0.000 1.047 225 F HN -0.058 nan 8.300 nan 0.000 0.495 226 T N -0.916 113.715 114.554 0.129 0.000 2.995 226 T HA -0.156 4.189 4.350 -0.008 0.000 0.269 226 T C 1.631 176.328 174.700 -0.004 0.000 1.091 226 T CA 1.115 63.242 62.100 0.045 0.000 1.128 226 T CB -0.577 68.311 68.868 0.032 0.000 0.891 226 T HN 0.445 nan 8.240 nan 0.000 0.492 227 K N 0.481 120.875 120.400 -0.011 0.000 2.459 227 K HA 0.100 4.416 4.320 -0.008 0.000 0.193 227 K C 0.495 177.081 176.600 -0.023 0.000 1.030 227 K CA -0.124 56.149 56.287 -0.024 0.000 1.026 227 K CB 0.084 32.566 32.500 -0.030 0.000 0.809 227 K HN 0.193 nan 8.250 nan 0.000 0.504 228 Q N 1.613 121.402 119.800 -0.019 0.000 2.297 228 Q HA 0.073 4.408 4.340 -0.008 0.000 0.267 228 Q C 1.043 177.033 176.000 -0.016 0.000 1.006 228 Q CA 0.173 55.967 55.803 -0.015 0.000 0.896 228 Q CB 1.273 30.011 28.738 -0.002 0.000 1.186 228 Q HN 0.321 nan 8.270 nan 0.000 0.392 229 L N 0.640 121.863 121.223 0.001 0.000 2.156 229 L HA 0.042 4.377 4.340 -0.008 0.000 0.208 229 L C 0.680 177.563 176.870 0.022 0.000 1.095 229 L CA 0.827 55.684 54.840 0.028 0.000 0.770 229 L CB 0.133 42.233 42.059 0.068 0.000 0.914 229 L HN 0.607 nan 8.230 nan 0.000 0.439 230 A N 0.260 123.061 122.820 -0.031 0.000 2.770 230 A HA 0.447 4.762 4.320 -0.008 0.000 0.295 230 A C -2.701 174.810 177.584 -0.120 0.000 1.256 230 A CA -0.720 51.220 52.037 -0.162 0.000 0.870 230 A CB 0.030 18.853 19.000 -0.296 0.000 1.451 230 A HN -0.136 nan 8.150 nan 0.000 0.505 231 P HA 0.557 nan 4.420 nan 0.000 0.284 231 P C -0.361 176.987 177.300 0.080 0.000 1.258 231 P CA 0.091 63.212 63.100 0.036 0.000 0.824 231 P CB 1.507 33.257 31.700 0.084 0.000 1.038 232 T N 0.979 115.566 114.554 0.055 0.000 2.797 232 T HA 0.547 4.893 4.350 -0.008 0.000 0.279 232 T C -0.363 174.397 174.700 0.101 0.000 0.991 232 T CA -0.176 61.956 62.100 0.054 0.000 0.979 232 T CB 0.944 69.803 68.868 -0.014 0.000 0.943 232 T HN 0.467 nan 8.240 nan 0.000 0.444 233 T N 2.105 116.774 114.554 0.191 0.000 2.982 233 T HA 0.298 4.643 4.350 -0.008 0.000 0.321 233 T C -0.702 174.089 174.700 0.152 0.000 1.229 233 T CA -0.546 61.618 62.100 0.106 0.000 1.044 233 T CB 0.502 69.435 68.868 0.109 0.000 1.184 233 T HN 0.850 nan 8.240 nan 0.000 0.477 234 H N 2.637 121.595 119.070 -0.186 0.000 2.496 234 H HA -0.266 4.285 4.556 -0.007 0.000 0.323 234 H C 1.242 176.599 175.328 0.047 0.000 1.054 234 H CA 0.938 56.920 56.048 -0.111 0.000 1.095 234 H CB -1.509 28.151 29.762 -0.169 0.000 1.595 234 H HN 1.425 nan 8.280 nan 0.000 0.388 235 A N -1.209 121.649 122.820 0.062 0.000 3.153 235 A HA -0.235 4.080 4.320 -0.008 0.000 0.265 235 A C 0.510 178.123 177.584 0.048 0.000 1.212 235 A CA 1.192 53.264 52.037 0.057 0.000 1.018 235 A CB -1.446 17.604 19.000 0.082 0.000 1.130 235 A HN 0.384 nan 8.150 nan 0.000 0.873 236 V N 0.118 120.055 119.914 0.037 0.000 2.656 236 V HA 0.663 4.779 4.120 -0.008 0.000 0.307 236 V C 0.244 176.152 176.094 -0.311 0.000 1.051 236 V CA -0.034 62.175 62.300 -0.151 0.000 0.893 236 V CB 2.080 33.756 31.823 -0.245 0.000 0.999 236 V HN 0.437 nan 8.190 nan 0.000 0.426 237 T N 3.942 118.271 114.554 -0.375 0.000 2.771 237 T HA 0.522 4.868 4.350 -0.008 0.000 0.281 237 T C -0.908 173.420 174.700 -0.619 0.000 0.982 237 T CA -0.035 61.809 62.100 -0.427 0.000 0.978 237 T CB 0.461 69.093 68.868 -0.393 0.000 0.930 237 T HN 0.466 nan 8.240 nan 0.000 0.447 238 Y N 2.664 122.817 120.300 -0.245 0.000 2.931 238 Y HA 0.333 4.878 4.550 -0.008 0.000 0.330 238 Y C -0.127 175.677 175.900 -0.161 0.000 1.115 238 Y CA -1.165 56.870 58.100 -0.110 0.000 1.283 238 Y CB -0.286 38.151 38.460 -0.038 0.000 1.215 238 Y HN 0.598 nan 8.280 nan 0.000 0.534 239 Y N 0.655 121.034 120.300 0.130 0.000 2.632 239 Y HA -0.009 4.536 4.550 -0.008 0.000 0.329 239 Y C 1.352 177.291 175.900 0.065 0.000 1.174 239 Y CA 0.212 58.379 58.100 0.112 0.000 1.469 239 Y CB 0.375 38.919 38.460 0.139 0.000 1.242 239 Y HN 0.360 nan 8.280 nan 0.000 0.540 240 T N 4.346 118.951 114.554 0.084 0.000 2.903 240 T HA 0.106 4.452 4.350 -0.008 0.000 0.314 240 T C 0.298 174.811 174.700 -0.312 0.000 1.078 240 T CA -0.387 61.590 62.100 -0.205 0.000 1.114 240 T CB 0.069 68.835 68.868 -0.170 0.000 0.987 240 T HN 0.501 nan 8.240 nan 0.000 0.548 241 F N 1.925 121.661 119.950 -0.356 0.000 2.735 241 F HA 0.472 4.993 4.527 -0.009 0.000 0.304 241 F C 0.366 175.598 175.800 -0.946 0.000 1.119 241 F CA -1.511 55.922 58.000 -0.945 0.000 1.280 241 F CB -0.596 38.190 39.000 -0.357 0.000 0.994 241 F HN 0.340 nan 8.300 nan 0.000 0.520 242 N N 1.198 119.553 118.700 -0.575 0.000 2.767 242 N HA 0.136 4.871 4.740 -0.008 0.000 0.238 242 N C 0.032 175.435 175.510 -0.178 0.000 1.083 242 N CA -0.638 52.251 53.050 -0.267 0.000 0.964 242 N CB -0.213 38.179 38.487 -0.159 0.000 1.252 242 N HN 0.114 nan 8.380 nan 0.000 0.512 243 F N 0.613 120.637 119.950 0.123 0.000 2.604 243 F HA 0.059 4.581 4.527 -0.009 0.000 0.298 243 F C 2.113 177.956 175.800 0.072 0.000 1.131 243 F CA 0.320 58.377 58.000 0.095 0.000 1.457 243 F CB -0.069 38.986 39.000 0.092 0.000 1.095 243 F HN 0.394 nan 8.300 nan 0.000 0.574 244 S N -0.144 115.677 115.700 0.201 0.000 2.527 244 S HA 0.108 4.573 4.470 -0.008 0.000 0.222 244 S C 0.913 175.555 174.600 0.071 0.000 0.985 244 S CA -0.076 58.200 58.200 0.128 0.000 0.921 244 S CB -0.311 62.952 63.200 0.104 0.000 0.772 244 S HN 0.104 nan 8.310 nan 0.000 0.529 245 L N 2.486 123.739 121.223 0.050 0.000 2.514 245 L HA 0.036 4.371 4.340 -0.008 0.000 0.280 245 L C 0.797 177.692 176.870 0.042 0.000 1.223 245 L CA -0.196 54.658 54.840 0.023 0.000 0.864 245 L CB 0.136 42.198 42.059 0.005 0.000 1.118 245 L HN 0.230 nan 8.230 nan 0.000 0.494 246 E N 2.133 122.347 120.200 0.023 0.000 2.652 246 E HA 0.067 4.413 4.350 -0.008 0.000 0.255 246 E C 1.066 177.687 176.600 0.034 0.000 0.952 246 E CA 1.065 57.478 56.400 0.023 0.000 0.947 246 E CB 0.158 29.861 29.700 0.005 0.000 0.912 246 E HN 0.722 nan 8.360 nan 0.000 0.489 247 G N 2.334 111.160 108.800 0.043 0.000 2.225 247 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.254 247 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.254 247 G C 0.442 175.389 174.900 0.079 0.000 0.988 247 G CA 0.174 45.305 45.100 0.051 0.000 0.625 247 G HN 0.926 nan 8.290 nan 0.000 0.527 248 A N -0.188 122.693 122.820 0.101 0.000 2.250 248 A HA 0.767 5.083 4.320 -0.008 0.000 0.283 248 A C 1.471 179.150 177.584 0.159 0.000 1.206 248 A CA 1.104 53.237 52.037 0.161 0.000 0.840 248 A CB 0.247 19.372 19.000 0.209 0.000 1.220 248 A HN 0.393 nan 8.150 nan 0.000 0.505 249 K N -1.228 119.298 120.400 0.210 0.000 2.113 249 K HA -0.076 4.240 4.320 -0.008 0.000 0.208 249 K C 0.516 177.154 176.600 0.063 0.000 1.047 249 K CA 1.851 58.188 56.287 0.083 0.000 0.928 249 K CB -0.254 32.208 32.500 -0.064 0.000 0.716 249 K HN 0.682 nan 8.250 nan 0.000 0.446 250 M N 0.886 120.567 119.600 0.134 0.000 3.036 250 M HA 0.114 4.590 4.480 -0.008 0.000 0.323 250 M C -0.394 175.982 176.300 0.127 0.000 1.248 250 M CA -0.405 54.965 55.300 0.117 0.000 0.819 250 M CB 1.605 34.275 32.600 0.117 0.000 1.361 250 M HN -0.097 nan 8.290 nan 0.000 0.510 251 S N 2.040 117.802 115.700 0.104 0.000 2.563 251 S HA 0.163 4.629 4.470 -0.008 0.000 0.294 251 S C -0.477 174.166 174.600 0.073 0.000 1.279 251 S CA -0.221 58.029 58.200 0.083 0.000 1.069 251 S CB 0.268 63.505 63.200 0.061 0.000 0.828 251 S HN 0.495 nan 8.310 nan 0.000 0.497 252 L N 8.456 129.717 121.223 0.063 0.000 2.318 252 L HA 0.577 4.912 4.340 -0.008 0.000 0.277 252 L C -2.562 174.321 176.870 0.022 0.000 1.008 252 L CA -2.064 52.809 54.840 0.055 0.000 0.846 252 L CB 1.281 43.381 42.059 0.067 0.000 1.220 252 L HN 0.415 nan 8.230 nan 0.000 0.423 253 P HA 0.243 nan 4.420 nan 0.000 0.264 253 P C 0.703 177.967 177.300 -0.061 0.000 1.183 253 P CA 1.159 64.238 63.100 -0.035 0.000 0.763 253 P CB 0.744 32.408 31.700 -0.061 0.000 0.807 254 G N 1.623 110.393 108.800 -0.050 0.000 2.195 254 G HA2 -0.211 3.745 3.960 -0.008 0.000 0.246 254 G HA3 -0.211 3.745 3.960 -0.008 0.000 0.246 254 G C 0.220 175.108 174.900 -0.019 0.000 0.984 254 G CA -0.017 45.053 45.100 -0.051 0.000 0.633 254 G HN 0.580 nan 8.290 nan 0.000 0.525 255 T N 2.208 116.757 114.554 -0.009 0.000 2.737 255 T HA 0.469 4.814 4.350 -0.008 0.000 0.296 255 T C 0.605 175.295 174.700 -0.018 0.000 0.922 255 T CA 0.662 62.756 62.100 -0.010 0.000 1.079 255 T CB 1.155 70.020 68.868 -0.005 0.000 0.892 255 T HN 0.446 nan 8.240 nan 0.000 0.514 256 D N 1.008 121.393 120.400 -0.025 0.000 2.503 256 D HA 0.325 4.960 4.640 -0.008 0.000 0.218 256 D C 0.761 177.043 176.300 -0.030 0.000 1.183 256 D CA -0.450 53.534 54.000 -0.026 0.000 0.827 256 D CB 0.368 41.153 40.800 -0.025 0.000 1.034 256 D HN 0.647 nan 8.370 nan 0.000 0.510 257 G N -0.922 107.853 108.800 -0.042 0.000 2.663 257 G HA2 0.542 4.498 3.960 -0.008 0.000 0.299 257 G HA3 0.542 4.498 3.960 -0.008 0.000 0.299 257 G C -0.561 174.292 174.900 -0.078 0.000 1.372 257 G CA -0.694 44.379 45.100 -0.045 0.000 0.781 257 G HN 0.065 nan 8.290 nan 0.000 0.491 258 L N -1.643 119.536 121.223 -0.073 0.000 2.678 258 L HA 0.552 4.888 4.340 -0.008 0.000 0.187 258 L C 0.026 176.890 176.870 -0.010 0.000 1.073 258 L CA 0.152 54.975 54.840 -0.028 0.000 0.883 258 L CB 0.799 42.851 42.059 -0.011 0.000 1.501 258 L HN 0.413 nan 8.230 nan 0.000 0.488 259 K N 0.523 120.932 120.400 0.015 0.000 2.561 259 K HA 0.374 4.689 4.320 -0.008 0.000 0.254 259 K C -0.723 175.941 176.600 0.107 0.000 0.942 259 K CA -0.272 56.047 56.287 0.053 0.000 0.818 259 K CB 1.478 34.034 32.500 0.093 0.000 1.306 259 K HN 0.158 nan 8.250 nan 0.000 0.435 260 T N -0.352 114.283 114.554 0.135 0.000 2.881 260 T HA 0.854 5.199 4.350 -0.008 0.000 0.278 260 T C 0.267 175.084 174.700 0.195 0.000 0.982 260 T CA -0.525 61.707 62.100 0.221 0.000 0.989 260 T CB 1.554 70.599 68.868 0.296 0.000 1.058 260 T HN 0.653 nan 8.240 nan 0.000 0.529 261 G N 0.183 109.093 108.800 0.184 0.000 2.760 261 G HA2 0.557 4.513 3.960 -0.008 0.000 0.296 261 G HA3 0.557 4.513 3.960 -0.008 0.000 0.296 261 G C -0.975 173.972 174.900 0.077 0.000 1.427 261 G CA -0.639 44.526 45.100 0.108 0.000 1.109 261 G HN 1.172 nan 8.290 nan 0.000 0.553 262 S N -0.024 115.675 115.700 -0.001 0.000 2.588 262 S HA 0.929 5.394 4.470 -0.008 0.000 0.275 262 S C -0.265 174.104 174.600 -0.385 0.000 1.130 262 S CA -0.045 58.056 58.200 -0.165 0.000 0.855 262 S CB 2.135 65.259 63.200 -0.126 0.000 1.116 262 S HN 2.212 nan 8.310 nan 0.000 0.472 263 S N -0.348 114.891 115.700 -0.770 0.000 2.655 263 S HA 0.428 4.893 4.470 -0.008 0.000 0.266 263 S C -0.338 173.431 174.600 -1.386 0.000 1.149 263 S CA -0.183 57.360 58.200 -1.096 0.000 0.818 263 S CB 0.265 63.148 63.200 -0.528 0.000 1.130 263 S HN 0.762 nan 8.310 nan 0.000 0.476 264 D N 0.893 120.701 120.400 -0.986 0.000 2.263 264 D HA -0.070 4.565 4.640 -0.008 0.000 0.208 264 D C 1.705 177.852 176.300 -0.255 0.000 0.971 264 D CA 2.010 55.768 54.000 -0.403 0.000 0.867 264 D CB -0.913 39.824 40.800 -0.105 0.000 0.929 264 D HN 0.741 nan 8.370 nan 0.000 0.492 265 T N -3.131 111.231 114.554 -0.320 0.000 3.044 265 T HA 0.353 4.699 4.350 -0.008 0.000 0.255 265 T C 1.968 176.412 174.700 -0.426 0.000 1.073 265 T CA 0.482 62.385 62.100 -0.330 0.000 1.125 265 T CB -0.211 68.443 68.868 -0.356 0.000 0.908 265 T HN 0.192 nan 8.240 nan 0.000 0.480 266 A N 1.413 124.017 122.820 -0.359 0.000 2.123 266 A HA 0.212 4.527 4.320 -0.008 0.000 0.214 266 A C 1.288 179.035 177.584 0.272 0.000 1.152 266 A CA 0.376 52.317 52.037 -0.160 0.000 0.728 266 A CB -0.488 18.419 19.000 -0.155 0.000 0.814 266 A HN 0.541 nan 8.150 nan 0.000 0.464 267 N N -1.701 117.024 118.700 0.042 0.000 1.188 267 N HA -0.246 4.489 4.740 -0.008 0.000 0.128 267 N C -0.643 174.766 175.510 -0.168 0.000 0.759 267 N CA 2.064 55.134 53.050 0.034 0.000 0.905 267 N CB -1.091 37.557 38.487 0.268 0.000 1.156 267 N HN 0.413 nan 8.380 nan 0.000 0.553 268 Y N 2.008 122.442 120.300 0.225 0.000 2.388 268 Y HA 0.471 5.015 4.550 -0.009 0.000 0.328 268 Y C 0.157 176.122 175.900 0.107 0.000 0.963 268 Y CA -0.531 57.669 58.100 0.167 0.000 1.240 268 Y CB 0.814 39.358 38.460 0.140 0.000 1.118 268 Y HN 0.261 nan 8.280 nan 0.000 0.484 269 N N 2.801 121.630 118.700 0.214 0.000 2.430 269 N HA 0.538 5.273 4.740 -0.008 0.000 0.298 269 N C -1.182 174.456 175.510 0.213 0.000 1.130 269 N CA -1.010 52.139 53.050 0.164 0.000 0.894 269 N CB 1.588 40.162 38.487 0.145 0.000 1.209 269 N HN 0.742 nan 8.380 nan 0.000 0.503 270 H N -2.338 116.798 119.070 0.110 0.000 3.037 270 H HA 0.500 5.051 4.556 -0.007 0.000 0.355 270 H C -1.789 173.594 175.328 0.092 0.000 1.263 270 H CA -0.881 55.228 56.048 0.101 0.000 1.129 270 H CB 2.044 31.867 29.762 0.103 0.000 1.861 270 H HN 0.391 nan 8.280 nan 0.000 0.546 271 T N 2.672 117.329 114.554 0.172 0.000 2.841 271 T HA 0.509 4.854 4.350 -0.008 0.000 0.285 271 T C -0.543 174.083 174.700 -0.123 0.000 0.991 271 T CA -0.641 61.505 62.100 0.078 0.000 0.966 271 T CB 0.529 69.518 68.868 0.203 0.000 0.962 271 T HN 0.606 nan 8.240 nan 0.000 0.438 272 I N 1.278 121.725 120.570 -0.205 0.000 3.042 272 I HA 0.894 5.060 4.170 -0.008 0.000 0.310 272 I C -0.903 175.141 176.117 -0.122 0.000 1.117 272 I CA -0.877 60.289 61.300 -0.223 0.000 1.003 272 I CB 2.611 40.396 38.000 -0.358 0.000 1.228 272 I HN 0.568 nan 8.210 nan 0.000 0.443 273 T N 1.424 115.920 114.554 -0.097 0.000 2.952 273 T HA 0.624 4.969 4.350 -0.008 0.000 0.305 273 T C -1.121 173.551 174.700 -0.047 0.000 1.064 273 T CA -0.149 61.906 62.100 -0.074 0.000 1.008 273 T CB 1.616 70.444 68.868 -0.066 0.000 1.078 273 T HN 0.866 nan 8.240 nan 0.000 0.459 274 T N 4.416 118.954 114.554 -0.026 0.000 2.916 274 T HA 0.594 4.939 4.350 -0.008 0.000 0.298 274 T C -1.236 173.518 174.700 0.089 0.000 1.031 274 T CA -0.824 61.300 62.100 0.040 0.000 0.993 274 T CB 1.693 70.636 68.868 0.125 0.000 1.045 274 T HN 0.633 nan 8.240 nan 0.000 0.454 275 K N 2.546 122.978 120.400 0.054 0.000 2.471 275 K HA 0.587 4.902 4.320 -0.008 0.000 0.252 275 K C -1.173 175.418 176.600 -0.016 0.000 0.938 275 K CA -0.815 55.506 56.287 0.057 0.000 0.796 275 K CB 1.322 33.834 32.500 0.020 0.000 1.161 275 K HN 0.509 nan 8.250 nan 0.000 0.425 276 R N 2.815 123.293 120.500 -0.036 0.000 2.476 276 R HA 0.372 4.708 4.340 -0.008 0.000 0.305 276 R C 0.248 176.571 176.300 0.039 0.000 0.965 276 R CA -0.121 55.897 56.100 -0.137 0.000 0.867 276 R CB 1.739 31.729 30.300 -0.517 0.000 1.176 276 R HN 0.996 nan 8.270 nan 0.000 0.447 277 G N 2.906 111.726 108.800 0.033 0.000 2.622 277 G HA2 -0.425 3.531 3.960 -0.008 0.000 0.307 277 G HA3 -0.425 3.531 3.960 -0.008 0.000 0.307 277 G C 0.479 175.446 174.900 0.111 0.000 1.226 277 G CA 0.488 45.639 45.100 0.084 0.000 0.997 277 G HN 0.615 nan 8.290 nan 0.000 0.551 278 K N -0.169 120.338 120.400 0.179 0.000 2.444 278 K HA 0.237 4.553 4.320 -0.008 0.000 0.193 278 K C 0.346 177.006 176.600 0.100 0.000 1.024 278 K CA -0.041 56.340 56.287 0.157 0.000 1.077 278 K CB 0.317 32.942 32.500 0.209 0.000 0.833 278 K HN 0.193 nan 8.250 nan 0.000 0.517 279 F N 2.799 122.749 119.950 -0.001 0.000 2.350 279 F HA 0.271 4.794 4.527 -0.007 0.000 0.365 279 F C -0.160 175.655 175.800 0.026 0.000 1.122 279 F CA -1.747 56.203 58.000 -0.083 0.000 1.139 279 F CB 0.250 39.401 39.000 0.253 0.000 1.220 279 F HN -0.193 nan 8.300 nan 0.000 0.499 280 R N 6.866 127.443 120.500 0.129 0.000 2.393 280 R HA 0.686 5.021 4.340 -0.008 0.000 0.310 280 R C -1.441 174.751 176.300 -0.180 0.000 0.968 280 R CA -0.457 55.625 56.100 -0.030 0.000 0.867 280 R CB 1.007 31.282 30.300 -0.043 0.000 1.124 280 R HN 0.672 nan 8.270 nan 0.000 0.450 281 I N 3.595 123.988 120.570 -0.295 0.000 2.509 281 I HA 0.333 4.498 4.170 -0.008 0.000 0.293 281 I C -0.594 175.392 176.117 -0.218 0.000 1.020 281 I CA -1.213 59.866 61.300 -0.368 0.000 1.088 281 I CB 2.164 39.744 38.000 -0.701 0.000 1.267 281 I HN 0.592 nan 8.210 nan 0.000 0.430 282 N N 5.413 124.006 118.700 -0.179 0.000 2.405 282 N HA 0.392 5.127 4.740 -0.008 0.000 0.299 282 N C -1.129 174.324 175.510 -0.096 0.000 1.075 282 N CA -0.581 52.396 53.050 -0.121 0.000 0.884 282 N CB 2.397 40.820 38.487 -0.106 0.000 1.194 282 N HN 0.585 nan 8.380 nan 0.000 0.491 283 Q N 0.835 120.603 119.800 -0.053 0.000 2.359 283 Q HA 0.580 4.916 4.340 -0.008 0.000 0.274 283 Q C -1.935 174.109 176.000 0.074 0.000 1.074 283 Q CA -0.691 55.116 55.803 0.006 0.000 0.810 283 Q CB 1.842 30.584 28.738 0.007 0.000 1.342 283 Q HN 0.329 nan 8.270 nan 0.000 0.427 284 V N 4.608 124.598 119.914 0.126 0.000 2.638 284 V HA 0.558 4.673 4.120 -0.008 0.000 0.306 284 V C -0.584 175.616 176.094 0.176 0.000 1.052 284 V CA -0.612 61.796 62.300 0.179 0.000 0.885 284 V CB 1.900 33.824 31.823 0.170 0.000 0.999 284 V HN 0.740 nan 8.190 nan 0.000 0.424 285 I N 5.169 125.857 120.570 0.197 0.000 2.465 285 I HA 0.539 4.705 4.170 -0.008 0.000 0.291 285 I C -0.583 175.559 176.117 0.043 0.000 1.014 285 I CA -0.448 60.897 61.300 0.075 0.000 1.093 285 I CB 1.948 39.914 38.000 -0.056 0.000 1.267 285 I HN 0.363 nan 8.210 nan 0.000 0.431 286 M N 3.826 123.406 119.600 -0.033 0.000 2.383 286 M HA 0.388 4.863 4.480 -0.008 0.000 0.325 286 M C 0.681 176.782 176.300 -0.332 0.000 1.092 286 M CA -0.453 54.773 55.300 -0.122 0.000 0.961 286 M CB 1.527 33.990 32.600 -0.229 0.000 1.672 286 M HN 0.862 nan 8.290 nan 0.000 0.438 287 G N 2.174 110.853 108.800 -0.201 0.000 2.273 287 G HA2 -0.117 3.839 3.960 -0.008 0.000 0.280 287 G HA3 -0.117 3.839 3.960 -0.008 0.000 0.280 287 G C 0.175 175.045 174.900 -0.050 0.000 1.047 287 G CA 0.321 45.303 45.100 -0.197 0.000 0.869 287 G HN 1.132 nan 8.290 nan 0.000 0.502 288 A N -0.338 122.529 122.820 0.078 0.000 2.440 288 A HA 0.863 5.178 4.320 -0.008 0.000 0.251 288 A C 1.670 179.421 177.584 0.279 0.000 1.089 288 A CA 1.518 53.635 52.037 0.134 0.000 0.779 288 A CB 0.442 19.503 19.000 0.101 0.000 1.022 288 A HN 2.588 nan 8.150 nan 0.000 0.492 289 G N 0.737 109.682 108.800 0.241 0.000 2.593 289 G HA2 0.014 3.969 3.960 -0.008 0.000 0.237 289 G HA3 0.014 3.969 3.960 -0.008 0.000 0.237 289 G C -0.502 174.529 174.900 0.218 0.000 1.312 289 G CA 0.288 45.551 45.100 0.272 0.000 0.896 289 G HN 1.454 nan 8.290 nan 0.000 0.574 290 D N -1.601 118.944 120.400 0.242 0.000 2.478 290 D HA 0.365 5.001 4.640 -0.008 0.000 0.240 290 D C 0.514 176.973 176.300 0.264 0.000 1.364 290 D CA -0.520 53.598 54.000 0.196 0.000 0.987 290 D CB 0.776 41.623 40.800 0.078 0.000 1.328 290 D HN 0.435 nan 8.370 nan 0.000 0.584 291 Y N 4.263 124.624 120.300 0.102 0.000 2.165 291 Y HA -0.146 4.400 4.550 -0.007 0.000 0.286 291 Y C 1.833 177.776 175.900 0.071 0.000 1.155 291 Y CA 1.874 60.002 58.100 0.046 0.000 1.164 291 Y CB 0.397 38.769 38.460 -0.147 0.000 0.978 291 Y HN 0.329 nan 8.280 nan 0.000 0.513 292 K N -0.582 119.954 120.400 0.226 0.000 2.044 292 K HA -0.061 4.255 4.320 -0.008 0.000 0.204 292 K C 1.198 177.833 176.600 0.058 0.000 1.049 292 K CA 1.449 57.814 56.287 0.129 0.000 0.945 292 K CB -0.068 32.505 32.500 0.121 0.000 0.724 292 K HN 0.321 nan 8.250 nan 0.000 0.440 293 N N -0.295 118.441 118.700 0.060 0.000 2.184 293 N HA 0.043 4.778 4.740 -0.008 0.000 0.206 293 N C 0.955 176.478 175.510 0.021 0.000 1.151 293 N CA 0.342 53.411 53.050 0.031 0.000 0.878 293 N CB 0.947 39.449 38.487 0.025 0.000 1.014 293 N HN 0.053 nan 8.380 nan 0.000 0.512 294 L N -1.148 120.098 121.223 0.038 0.000 3.099 294 L HA 0.563 4.898 4.340 -0.008 0.000 0.165 294 L C 0.731 177.653 176.870 0.086 0.000 1.151 294 L CA 1.198 56.054 54.840 0.028 0.000 0.878 294 L CB 0.077 42.101 42.059 -0.058 0.000 1.615 294 L HN 0.191 nan 8.230 nan 0.000 0.545 295 G N -1.421 107.479 108.800 0.166 0.000 2.247 295 G HA2 0.399 4.354 3.960 -0.008 0.000 0.229 295 G HA3 0.399 4.354 3.960 -0.008 0.000 0.229 295 G C 0.437 175.484 174.900 0.245 0.000 1.345 295 G CA -0.092 45.123 45.100 0.191 0.000 1.100 295 G HN 1.346 nan 8.290 nan 0.000 0.473 296 G N -0.870 107.899 108.800 -0.053 0.000 2.234 296 G HA2 -0.057 3.899 3.960 -0.008 0.000 0.153 296 G HA3 -0.057 3.899 3.960 -0.008 0.000 0.153 296 G C 0.783 175.318 174.900 -0.609 0.000 1.013 296 G CA 1.250 46.292 45.100 -0.096 0.000 0.712 296 G HN 1.042 nan 8.290 nan 0.000 0.491 297 E N 0.542 120.096 120.200 -1.077 0.000 2.038 297 E HA -0.151 4.194 4.350 -0.008 0.000 0.195 297 E C 2.178 178.622 176.600 -0.259 0.000 1.000 297 E CA 1.576 57.514 56.400 -0.771 0.000 0.803 297 E CB -0.102 29.323 29.700 -0.458 0.000 0.750 297 E HN 0.491 nan 8.360 nan 0.000 0.448 298 K N -0.264 119.994 120.400 -0.237 0.000 2.103 298 K HA -0.186 4.130 4.320 -0.008 0.000 0.204 298 K C 2.229 178.674 176.600 -0.257 0.000 1.052 298 K CA 1.356 57.532 56.287 -0.185 0.000 0.945 298 K CB 0.111 32.479 32.500 -0.220 0.000 0.722 298 K HN 0.035 nan 8.250 nan 0.000 0.443 299 Q N 0.502 120.096 119.800 -0.344 0.000 2.084 299 Q HA -0.146 4.189 4.340 -0.008 0.000 0.202 299 Q C 1.994 177.825 176.000 -0.282 0.000 0.978 299 Q CA 1.599 57.156 55.803 -0.411 0.000 0.844 299 Q CB -0.247 28.083 28.738 -0.679 0.000 0.898 299 Q HN 0.261 nan 8.270 nan 0.000 0.426 300 R N 0.623 121.003 120.500 -0.199 0.000 2.112 300 R HA -0.242 4.093 4.340 -0.008 0.000 0.242 300 R C 1.356 177.509 176.300 -0.245 0.000 1.137 300 R CA 2.133 58.118 56.100 -0.192 0.000 0.944 300 R CB -0.281 29.925 30.300 -0.156 0.000 0.857 300 R HN 0.305 nan 8.270 nan 0.000 0.435 301 N N -0.181 118.420 118.700 -0.164 0.000 2.309 301 N HA -0.088 4.648 4.740 -0.008 0.000 0.182 301 N C 1.736 177.139 175.510 -0.177 0.000 1.018 301 N CA 1.578 54.594 53.050 -0.058 0.000 0.876 301 N CB -0.068 38.468 38.487 0.083 0.000 0.972 301 N HN 0.282 nan 8.380 nan 0.000 0.434 302 M N -0.367 118.998 119.600 -0.391 0.000 2.086 302 M HA -0.091 4.384 4.480 -0.008 0.000 0.261 302 M C 1.917 177.885 176.300 -0.552 0.000 1.067 302 M CA 1.469 56.258 55.300 -0.852 0.000 1.116 302 M CB -0.200 31.700 32.600 -1.166 0.000 1.348 302 M HN 0.167 nan 8.290 nan 0.000 0.407 303 M N -0.479 118.916 119.600 -0.342 0.000 2.117 303 M HA -0.111 4.364 4.480 -0.008 0.000 0.262 303 M C 2.298 178.506 176.300 -0.153 0.000 1.065 303 M CA 1.765 56.941 55.300 -0.206 0.000 1.114 303 M CB -0.870 31.625 32.600 -0.176 0.000 1.361 303 M HN 0.469 nan 8.290 nan 0.000 0.408 304 G N 0.303 109.034 108.800 -0.115 0.000 2.418 304 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.217 304 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.217 304 G C 1.257 176.168 174.900 0.017 0.000 1.158 304 G CA 0.961 46.068 45.100 0.011 0.000 0.771 304 G HN 0.360 nan 8.290 nan 0.000 0.545 305 N N 1.290 120.009 118.700 0.031 0.000 2.166 305 N HA -0.040 4.696 4.740 -0.008 0.000 0.186 305 N C 2.402 177.954 175.510 0.071 0.000 1.019 305 N CA 1.276 54.375 53.050 0.081 0.000 0.856 305 N CB -0.510 38.070 38.487 0.155 0.000 0.993 305 N HN 0.326 nan 8.380 nan 0.000 0.426 306 A N 1.020 123.886 122.820 0.076 0.000 1.873 306 A HA -0.015 4.300 4.320 -0.008 0.000 0.215 306 A C 2.343 179.781 177.584 -0.244 0.000 1.186 306 A CA 0.836 52.902 52.037 0.048 0.000 0.616 306 A CB -0.767 18.336 19.000 0.171 0.000 0.823 306 A HN 0.196 nan 8.150 nan 0.000 0.442 307 L N -1.699 119.368 121.223 -0.260 0.000 2.012 307 L HA -0.237 4.099 4.340 -0.008 0.000 0.210 307 L C 2.784 179.461 176.870 -0.321 0.000 1.073 307 L CA 1.917 56.516 54.840 -0.401 0.000 0.748 307 L CB -0.444 41.343 42.059 -0.453 0.000 0.891 307 L HN 0.477 nan 8.230 nan 0.000 0.431 308 M N -0.243 119.241 119.600 -0.193 0.000 2.080 308 M HA -0.210 4.266 4.480 -0.008 0.000 0.260 308 M C 2.184 178.440 176.300 -0.072 0.000 1.068 308 M CA 1.767 56.980 55.300 -0.144 0.000 1.109 308 M CB -0.320 32.266 32.600 -0.024 0.000 1.342 308 M HN 0.061 nan 8.290 nan 0.000 0.405 309 E N -0.309 119.861 120.200 -0.049 0.000 2.077 309 E HA -0.237 4.109 4.350 -0.008 0.000 0.193 309 E C 2.190 178.694 176.600 -0.160 0.000 0.989 309 E CA 1.345 57.753 56.400 0.015 0.000 0.800 309 E CB -0.541 29.190 29.700 0.051 0.000 0.746 309 E HN 0.585 nan 8.360 nan 0.000 0.452 310 R N 0.722 120.856 120.500 -0.610 0.000 2.083 310 R HA -0.109 4.226 4.340 -0.008 0.000 0.237 310 R C 2.423 178.605 176.300 -0.196 0.000 1.137 310 R CA 1.951 57.613 56.100 -0.729 0.000 0.951 310 R CB -0.154 29.605 30.300 -0.903 0.000 0.851 310 R HN -0.023 nan 8.270 nan 0.000 0.434 311 S N -0.023 115.569 115.700 -0.180 0.000 2.368 311 S HA -0.098 4.368 4.470 -0.008 0.000 0.225 311 S C 1.547 176.142 174.600 -0.009 0.000 1.030 311 S CA 1.284 59.441 58.200 -0.072 0.000 0.999 311 S CB -0.304 62.749 63.200 -0.245 0.000 0.844 311 S HN 0.270 nan 8.310 nan 0.000 0.459 312 F N 1.670 121.613 119.950 -0.012 0.000 2.293 312 F HA -0.021 4.502 4.527 -0.005 0.000 0.300 312 F C 2.132 178.009 175.800 0.128 0.000 1.086 312 F CA 0.562 58.592 58.000 0.049 0.000 1.375 312 F CB -0.545 38.438 39.000 -0.029 0.000 1.045 312 F HN 0.146 nan 8.300 nan 0.000 0.516 313 D N -0.551 120.007 120.400 0.264 0.000 2.123 313 D HA -0.129 4.506 4.640 -0.008 0.000 0.200 313 D C 2.058 178.437 176.300 0.130 0.000 0.976 313 D CA 1.104 55.228 54.000 0.207 0.000 0.831 313 D CB 0.005 40.952 40.800 0.244 0.000 0.974 313 D HN 0.253 nan 8.370 nan 0.000 0.469 314 Q N -1.449 118.393 119.800 0.069 0.000 2.311 314 Q HA -0.011 4.324 4.340 -0.008 0.000 0.203 314 Q C -0.214 175.550 176.000 -0.393 0.000 0.954 314 Q CA 0.639 56.345 55.803 -0.162 0.000 0.885 314 Q CB 0.475 29.075 28.738 -0.232 0.000 0.963 314 Q HN 0.381 nan 8.270 nan 0.000 0.471 315 Y N 0.128 120.512 120.300 0.139 0.000 2.570 315 Y HA 0.352 4.897 4.550 -0.008 0.000 0.345 315 Y C -0.378 175.707 175.900 0.308 0.000 1.014 315 Y CA -1.193 57.014 58.100 0.179 0.000 1.063 315 Y CB 1.511 40.118 38.460 0.245 0.000 1.272 315 Y HN -0.216 nan 8.280 nan 0.000 0.477 316 K N 0.349 120.927 120.400 0.298 0.000 2.482 316 K HA 0.610 4.926 4.320 -0.008 0.000 0.257 316 K C -2.258 174.261 176.600 -0.134 0.000 0.969 316 K CA -1.095 55.295 56.287 0.171 0.000 0.842 316 K CB 2.648 35.216 32.500 0.114 0.000 1.359 316 K HN 0.627 nan 8.250 nan 0.000 0.441 317 Y N 1.751 121.833 120.300 -0.365 0.000 2.332 317 Y HA 0.459 5.005 4.550 -0.007 0.000 0.326 317 Y C -1.248 174.611 175.900 -0.069 0.000 0.978 317 Y CA -0.574 57.249 58.100 -0.462 0.000 1.205 317 Y CB 1.317 39.274 38.460 -0.838 0.000 1.131 317 Y HN 0.602 nan 8.280 nan 0.000 0.462 318 V N 2.349 122.063 119.914 -0.335 0.000 3.159 318 V HA 0.577 4.693 4.120 -0.008 0.000 0.308 318 V C -1.169 174.728 176.094 -0.327 0.000 1.190 318 V CA -1.620 60.585 62.300 -0.158 0.000 1.037 318 V CB 1.939 33.704 31.823 -0.096 0.000 1.060 318 V HN 0.640 nan 8.190 nan 0.000 0.437 319 K N 1.397 121.535 120.400 -0.436 0.000 2.312 319 K HA 0.503 4.818 4.320 -0.008 0.000 0.287 319 K C 0.691 177.065 176.600 -0.375 0.000 1.062 319 K CA -0.124 55.680 56.287 -0.805 0.000 0.934 319 K CB 0.998 32.984 32.500 -0.857 0.000 1.027 319 K HN 0.842 nan 8.250 nan 0.000 0.478 320 I N 1.722 122.112 120.570 -0.300 0.000 3.645 320 I HA 0.219 4.384 4.170 -0.008 0.000 0.300 320 I C -0.450 175.628 176.117 -0.064 0.000 1.260 320 I CA -0.265 60.970 61.300 -0.107 0.000 1.365 320 I CB 0.331 38.294 38.000 -0.061 0.000 1.077 320 I HN 0.320 nan 8.210 nan 0.000 0.439 321 L N 0.821 121.965 121.223 -0.133 0.000 2.543 321 L HA 0.530 4.865 4.340 -0.008 0.000 0.265 321 L C -0.627 176.180 176.870 -0.105 0.000 0.945 321 L CA -0.129 54.661 54.840 -0.082 0.000 0.869 321 L CB 2.232 44.263 42.059 -0.047 0.000 1.294 321 L HN -0.027 nan 8.230 nan 0.000 0.405 322 S N 3.018 118.677 115.700 -0.068 0.000 2.601 322 S HA 0.464 4.930 4.470 -0.008 0.000 0.271 322 S C 0.012 174.604 174.600 -0.013 0.000 1.305 322 S CA -0.652 57.521 58.200 -0.046 0.000 1.022 322 S CB 0.855 64.039 63.200 -0.026 0.000 0.940 322 S HN 0.519 nan 8.310 nan 0.000 0.525 323 K N 0.776 121.178 120.400 0.003 0.000 2.187 323 K HA 0.432 4.747 4.320 -0.008 0.000 0.247 323 K C 0.987 177.610 176.600 0.038 0.000 1.019 323 K CA 0.608 56.908 56.287 0.021 0.000 0.893 323 K CB -0.107 32.410 32.500 0.028 0.000 1.025 323 K HN 0.903 nan 8.250 nan 0.000 0.500 324 G N 0.757 109.590 108.800 0.056 0.000 2.693 324 G HA2 -0.278 3.678 3.960 -0.008 0.000 0.226 324 G HA3 -0.278 3.678 3.960 -0.008 0.000 0.226 324 G C -0.743 174.245 174.900 0.148 0.000 1.354 324 G CA -0.018 45.134 45.100 0.087 0.000 0.873 324 G HN 0.779 nan 8.290 nan 0.000 0.562 325 E N 0.213 120.529 120.200 0.193 0.000 2.313 325 E HA 0.583 4.929 4.350 -0.008 0.000 0.276 325 E C -0.281 176.389 176.600 0.116 0.000 1.031 325 E CA -0.309 56.228 56.400 0.228 0.000 0.857 325 E CB 0.809 30.696 29.700 0.311 0.000 1.040 325 E HN 0.535 nan 8.360 nan 0.000 0.408 326 Q N 2.255 122.111 119.800 0.094 0.000 2.511 326 Q HA 0.354 4.689 4.340 -0.008 0.000 0.289 326 Q C -0.905 175.137 176.000 0.069 0.000 1.021 326 Q CA -1.018 54.824 55.803 0.066 0.000 0.785 326 Q CB 1.748 30.520 28.738 0.055 0.000 1.472 326 Q HN 0.597 nan 8.270 nan 0.000 0.411 327 R N 1.350 121.880 120.500 0.049 0.000 2.234 327 R HA 0.549 4.884 4.340 -0.008 0.000 0.324 327 R C -0.170 176.176 176.300 0.076 0.000 1.054 327 R CA -0.206 55.925 56.100 0.052 0.000 0.912 327 R CB -0.089 30.224 30.300 0.020 0.000 1.030 327 R HN 0.489 nan 8.270 nan 0.000 0.455 328 I N 2.985 123.646 120.570 0.151 0.000 2.410 328 I HA 0.161 4.326 4.170 -0.008 0.000 0.286 328 I C -0.135 176.057 176.117 0.124 0.000 1.009 328 I CA -0.738 60.630 61.300 0.113 0.000 1.111 328 I CB 1.320 39.349 38.000 0.047 0.000 1.262 328 I HN 0.498 nan 8.210 nan 0.000 0.443 329 N N 4.752 123.479 118.700 0.046 0.000 2.776 329 N HA -0.182 4.553 4.740 -0.008 0.000 0.249 329 N C 0.932 176.461 175.510 0.032 0.000 1.111 329 N CA 1.385 54.454 53.050 0.031 0.000 0.711 329 N CB -1.038 37.478 38.487 0.049 0.000 1.065 329 N HN 1.194 nan 8.380 nan 0.000 0.556 330 G N -1.511 107.302 108.800 0.022 0.000 2.284 330 G HA2 -0.379 3.576 3.960 -0.008 0.000 0.247 330 G HA3 -0.379 3.576 3.960 -0.008 0.000 0.247 330 G C 0.217 175.111 174.900 -0.009 0.000 1.012 330 G CA 0.975 46.077 45.100 0.003 0.000 0.618 330 G HN 0.542 nan 8.290 nan 0.000 0.521 331 K N 0.462 120.864 120.400 0.003 0.000 2.098 331 K HA 0.570 4.886 4.320 -0.008 0.000 0.244 331 K C 0.051 176.563 176.600 -0.147 0.000 1.014 331 K CA -0.464 55.761 56.287 -0.104 0.000 0.917 331 K CB 0.848 33.240 32.500 -0.179 0.000 1.072 331 K HN 0.086 nan 8.250 nan 0.000 0.477 332 K N 1.945 122.165 120.400 -0.301 0.000 2.263 332 K HA 0.251 4.567 4.320 -0.008 0.000 0.272 332 K C -1.205 175.111 176.600 -0.474 0.000 1.033 332 K CA -0.314 55.816 56.287 -0.261 0.000 0.884 332 K CB 0.672 33.042 32.500 -0.218 0.000 1.107 332 K HN 0.381 nan 8.250 nan 0.000 0.460 333 Y N 0.909 121.097 120.300 -0.187 0.000 2.509 333 Y HA 0.275 4.820 4.550 -0.007 0.000 0.341 333 Y C -0.398 175.366 175.900 -0.225 0.000 1.038 333 Y CA -0.904 57.054 58.100 -0.237 0.000 1.089 333 Y CB 1.383 39.772 38.460 -0.119 0.000 1.241 333 Y HN 0.408 nan 8.280 nan 0.000 0.468 334 Y N 1.595 121.979 120.300 0.139 0.000 2.477 334 Y HA 0.397 4.942 4.550 -0.008 0.000 0.349 334 Y C -0.319 175.498 175.900 -0.139 0.000 0.977 334 Y CA -1.019 57.072 58.100 -0.015 0.000 1.214 334 Y CB 0.503 38.949 38.460 -0.024 0.000 1.124 334 Y HN 0.146 nan 8.280 nan 0.000 0.521 335 V N 4.157 124.121 119.914 0.083 0.000 2.408 335 V HA 0.046 4.162 4.120 -0.008 0.000 0.267 335 V C 0.842 176.930 176.094 -0.010 0.000 1.047 335 V CA -0.311 61.989 62.300 -0.001 0.000 0.937 335 V CB 1.316 33.144 31.823 0.007 0.000 0.999 335 V HN 0.767 nan 8.190 nan 0.000 0.472 336 E N 3.728 123.903 120.200 -0.042 0.000 2.072 336 E HA -0.043 4.303 4.350 -0.008 0.000 0.191 336 E C 0.626 177.233 176.600 0.012 0.000 0.985 336 E CA 1.233 57.622 56.400 -0.018 0.000 0.801 336 E CB 0.202 29.893 29.700 -0.015 0.000 0.750 336 E HN 0.758 nan 8.360 nan 0.000 0.452 337 N N 0.176 118.886 118.700 0.016 0.000 2.416 337 N HA 0.117 4.853 4.740 -0.008 0.000 0.276 337 N C -1.536 173.997 175.510 0.038 0.000 1.261 337 N CA -0.631 52.442 53.050 0.038 0.000 0.790 337 N CB 1.541 40.057 38.487 0.049 0.000 1.554 337 N HN -0.105 nan 8.380 nan 0.000 0.481 338 D N 1.237 121.676 120.400 0.066 0.000 2.424 338 D HA 0.096 4.732 4.640 -0.008 0.000 0.244 338 D C -0.139 176.180 176.300 0.032 0.000 1.134 338 D CA 0.112 54.131 54.000 0.032 0.000 0.881 338 D CB 0.835 41.694 40.800 0.098 0.000 1.191 338 D HN 0.212 nan 8.370 nan 0.000 0.445 339 L N 4.334 125.502 121.223 -0.092 0.000 2.265 339 L HA 0.284 4.620 4.340 -0.008 0.000 0.289 339 L C -1.463 175.266 176.870 -0.235 0.000 1.033 339 L CA -0.475 54.328 54.840 -0.063 0.000 0.814 339 L CB 0.245 42.276 42.059 -0.046 0.000 1.203 339 L HN 0.195 nan 8.230 nan 0.000 0.423 340 Y N 3.539 123.765 120.300 -0.124 0.000 2.387 340 Y HA 0.650 5.195 4.550 -0.008 0.000 0.336 340 Y C 0.118 175.825 175.900 -0.322 0.000 1.067 340 Y CA -0.371 57.529 58.100 -0.333 0.000 1.114 340 Y CB 1.647 39.816 38.460 -0.484 0.000 1.208 340 Y HN 0.586 nan 8.280 nan 0.000 0.458 341 D N -0.058 120.158 120.400 -0.307 0.000 2.596 341 D HA 0.400 5.036 4.640 -0.008 0.000 0.262 341 D C -1.551 174.670 176.300 -0.132 0.000 1.210 341 D CA -0.476 53.465 54.000 -0.098 0.000 0.873 341 D CB 2.542 43.341 40.800 -0.003 0.000 1.408 341 D HN 0.206 nan 8.370 nan 0.000 0.441 342 V N 2.092 122.063 119.914 0.094 0.000 2.530 342 V HA 0.428 4.543 4.120 -0.008 0.000 0.282 342 V C 0.163 176.295 176.094 0.062 0.000 1.048 342 V CA -0.131 62.193 62.300 0.041 0.000 0.997 342 V CB 0.747 32.595 31.823 0.041 0.000 0.987 342 V HN 0.324 nan 8.190 nan 0.000 0.477 343 L N 5.975 127.180 121.223 -0.029 0.000 2.371 343 L HA 0.547 4.882 4.340 -0.008 0.000 0.262 343 L C -2.624 174.124 176.870 -0.203 0.000 1.006 343 L CA -2.167 52.532 54.840 -0.236 0.000 0.818 343 L CB 2.662 44.541 42.059 -0.301 0.000 1.354 343 L HN 0.370 nan 8.230 nan 0.000 0.415 344 P HA -0.027 nan 4.420 nan 0.000 0.267 344 P C 0.299 177.379 177.300 -0.367 0.000 1.200 344 P CA 0.048 62.745 63.100 -0.672 0.000 0.772 344 P CB 0.688 31.788 31.700 -1.000 0.000 0.855 345 S N 0.584 116.152 115.700 -0.220 0.000 2.562 345 S HA -0.093 4.372 4.470 -0.008 0.000 0.221 345 S C 0.988 175.601 174.600 0.022 0.000 0.975 345 S CA 0.801 58.975 58.200 -0.043 0.000 0.918 345 S CB -0.753 62.459 63.200 0.021 0.000 0.772 345 S HN 0.480 nan 8.310 nan 0.000 0.531 346 D N -0.208 120.220 120.400 0.047 0.000 2.339 346 D HA 0.127 4.762 4.640 -0.008 0.000 0.217 346 D C -0.014 176.417 176.300 0.219 0.000 1.050 346 D CA -0.515 53.553 54.000 0.115 0.000 0.856 346 D CB -0.650 40.206 40.800 0.094 0.000 0.922 346 D HN 0.283 nan 8.370 nan 0.000 0.518 347 F N 2.115 122.041 119.950 -0.040 0.000 2.563 347 F HA 0.275 4.798 4.527 -0.007 0.000 0.363 347 F C 1.490 177.309 175.800 0.032 0.000 1.123 347 F CA -0.949 57.041 58.000 -0.017 0.000 1.307 347 F CB 0.762 39.726 39.000 -0.060 0.000 1.115 347 F HN -0.025 nan 8.300 nan 0.000 0.592 348 S N 2.379 118.151 115.700 0.120 0.000 2.745 348 S HA 0.468 4.934 4.470 -0.008 0.000 0.306 348 S C 0.723 175.324 174.600 0.002 0.000 1.137 348 S CA -0.924 57.326 58.200 0.084 0.000 0.900 348 S CB 1.823 65.026 63.200 0.005 0.000 1.176 348 S HN 0.539 nan 8.310 nan 0.000 0.520 349 K N 0.735 121.085 120.400 -0.083 0.000 2.160 349 K HA -0.112 4.204 4.320 -0.008 0.000 0.206 349 K C 1.730 178.028 176.600 -0.504 0.000 1.047 349 K CA 1.491 57.550 56.287 -0.380 0.000 0.930 349 K CB -0.356 32.010 32.500 -0.222 0.000 0.720 349 K HN 0.528 nan 8.250 nan 0.000 0.450 350 K N 0.675 120.899 120.400 -0.293 0.000 2.286 350 K HA -0.156 4.160 4.320 -0.008 0.000 0.203 350 K C 1.129 177.538 176.600 -0.319 0.000 1.045 350 K CA 1.164 57.295 56.287 -0.259 0.000 0.935 350 K CB 0.022 32.416 32.500 -0.177 0.000 0.737 350 K HN 0.235 nan 8.250 nan 0.000 0.460 351 D N -0.608 119.540 120.400 -0.421 0.000 2.354 351 D HA 0.013 4.648 4.640 -0.008 0.000 0.209 351 D C -0.070 176.049 176.300 -0.301 0.000 1.015 351 D CA 0.489 54.155 54.000 -0.557 0.000 0.867 351 D CB 0.445 40.479 40.800 -1.276 0.000 0.933 351 D HN 0.222 nan 8.370 nan 0.000 0.520 352 Y N -1.096 119.122 120.300 -0.137 0.000 2.588 352 Y HA 0.560 5.106 4.550 -0.007 0.000 0.343 352 Y C -0.657 175.271 175.900 0.047 0.000 1.065 352 Y CA -1.411 56.732 58.100 0.072 0.000 1.038 352 Y CB 1.117 39.722 38.460 0.241 0.000 1.297 352 Y HN -0.472 nan 8.280 nan 0.000 0.467 353 K N 2.417 122.920 120.400 0.172 0.000 2.156 353 K HA 0.556 4.871 4.320 -0.008 0.000 0.254 353 K C -1.180 175.490 176.600 0.117 0.000 0.950 353 K CA -0.804 55.509 56.287 0.043 0.000 0.849 353 K CB 1.968 34.484 32.500 0.027 0.000 1.100 353 K HN 0.648 nan 8.250 nan 0.000 0.434 354 L N 2.640 123.882 121.223 0.030 0.000 2.319 354 L HA 0.272 4.607 4.340 -0.008 0.000 0.280 354 L C -0.488 176.308 176.870 -0.123 0.000 1.099 354 L CA -0.757 54.070 54.840 -0.023 0.000 0.828 354 L CB 0.951 42.995 42.059 -0.025 0.000 1.150 354 L HN 0.241 nan 8.230 nan 0.000 0.442 355 V N 4.664 124.409 119.914 -0.281 0.000 2.444 355 V HA 0.318 4.434 4.120 -0.008 0.000 0.294 355 V C -0.005 175.911 176.094 -0.298 0.000 1.022 355 V CA -0.624 61.494 62.300 -0.303 0.000 0.850 355 V CB 2.131 33.718 31.823 -0.393 0.000 0.992 355 V HN 0.399 nan 8.190 nan 0.000 0.426 356 V N 6.023 125.830 119.914 -0.178 0.000 2.407 356 V HA 0.629 4.745 4.120 -0.008 0.000 0.278 356 V C -0.046 176.017 176.094 -0.051 0.000 1.037 356 V CA -0.235 61.968 62.300 -0.162 0.000 0.900 356 V CB 1.253 32.937 31.823 -0.232 0.000 0.983 356 V HN 1.078 nan 8.190 nan 0.000 0.459 357 E N 3.370 123.565 120.200 -0.008 0.000 2.380 357 E HA 0.367 4.713 4.350 -0.008 0.000 0.281 357 E C -1.074 175.550 176.600 0.039 0.000 0.999 357 E CA -0.786 55.634 56.400 0.034 0.000 0.800 357 E CB 1.797 31.533 29.700 0.059 0.000 1.228 357 E HN 0.529 nan 8.360 nan 0.000 0.436 358 D N 1.402 121.826 120.400 0.039 0.000 3.528 358 D HA -0.241 4.394 4.640 -0.008 0.000 0.163 358 D C 0.894 177.219 176.300 0.042 0.000 1.069 358 D CA 2.050 56.072 54.000 0.037 0.000 1.082 358 D CB -1.136 39.681 40.800 0.027 0.000 0.538 358 D HN 0.754 nan 8.370 nan 0.000 0.579 359 G N 0.680 109.503 108.800 0.038 0.000 3.088 359 G HA2 0.215 4.171 3.960 -0.008 0.000 0.217 359 G HA3 0.215 4.171 3.960 -0.008 0.000 0.217 359 G C 0.285 175.199 174.900 0.024 0.000 1.159 359 G CA 0.306 45.436 45.100 0.050 0.000 0.760 359 G HN 0.278 nan 8.290 nan 0.000 0.550 360 K N -0.609 119.796 120.400 0.009 0.000 2.395 360 K HA 0.677 4.992 4.320 -0.008 0.000 0.247 360 K C -1.635 174.947 176.600 -0.031 0.000 0.973 360 K CA -0.884 55.399 56.287 -0.006 0.000 0.828 360 K CB 3.217 35.729 32.500 0.021 0.000 1.272 360 K HN -0.108 nan 8.250 nan 0.000 0.439 361 V N 2.770 122.655 119.914 -0.049 0.000 2.628 361 V HA 0.507 4.623 4.120 -0.008 0.000 0.306 361 V C -1.153 174.957 176.094 0.028 0.000 1.045 361 V CA -0.137 62.110 62.300 -0.089 0.000 0.905 361 V CB 1.450 33.161 31.823 -0.186 0.000 0.997 361 V HN 0.930 nan 8.190 nan 0.000 0.436 362 H N 4.150 123.207 119.070 -0.022 0.000 3.008 362 H HA 0.787 5.339 4.556 -0.007 0.000 0.354 362 H C -0.852 174.517 175.328 0.069 0.000 1.252 362 H CA -0.619 55.437 56.048 0.013 0.000 1.117 362 H CB 1.961 31.722 29.762 -0.002 0.000 1.857 362 H HN 0.821 nan 8.280 nan 0.000 0.547 363 A N 1.562 124.504 122.820 0.203 0.000 2.309 363 A HA 0.250 4.566 4.320 -0.008 0.000 0.298 363 A C -0.362 177.443 177.584 0.367 0.000 1.165 363 A CA -0.409 51.777 52.037 0.249 0.000 0.821 363 A CB 0.395 19.493 19.000 0.164 0.000 1.102 363 A HN 0.697 nan 8.150 nan 0.000 0.500 364 D N 1.642 122.250 120.400 0.347 0.000 2.391 364 D HA 0.572 5.207 4.640 -0.008 0.000 0.245 364 D C -1.263 175.300 176.300 0.438 0.000 1.069 364 D CA 0.093 54.291 54.000 0.330 0.000 0.831 364 D CB 1.026 41.958 40.800 0.220 0.000 1.204 364 D HN 0.536 nan 8.370 nan 0.000 0.503 365 Y N -0.074 120.389 120.300 0.271 0.000 2.741 365 Y HA 0.578 5.123 4.550 -0.008 0.000 0.339 365 Y C -3.046 172.990 175.900 0.226 0.000 1.226 365 Y CA -1.943 56.327 58.100 0.283 0.000 1.072 365 Y CB 0.072 38.803 38.460 0.451 0.000 1.331 365 Y HN 0.057 nan 8.280 nan 0.000 0.453 366 P HA 0.475 nan 4.420 nan 0.000 0.282 366 P C -1.264 176.080 177.300 0.072 0.000 1.262 366 P CA -0.161 63.045 63.100 0.177 0.000 0.773 366 P CB 0.653 32.483 31.700 0.217 0.000 0.879 367 R N 0.604 121.057 120.500 -0.078 0.000 2.741 367 R HA 0.574 4.910 4.340 -0.008 0.000 0.276 367 R C -1.570 174.625 176.300 -0.174 0.000 1.028 367 R CA -1.060 54.934 56.100 -0.176 0.000 0.865 367 R CB 1.301 31.333 30.300 -0.446 0.000 1.268 367 R HN 0.314 nan 8.270 nan 0.000 0.475 368 E N 1.266 121.313 120.200 -0.255 0.000 2.210 368 E HA 0.439 4.784 4.350 -0.008 0.000 0.266 368 E C -1.471 174.910 176.600 -0.366 0.000 0.883 368 E CA -0.769 55.524 56.400 -0.180 0.000 0.761 368 E CB 1.283 30.926 29.700 -0.095 0.000 1.156 368 E HN 0.356 nan 8.360 nan 0.000 0.412 369 F N 3.255 123.181 119.950 -0.040 0.000 2.403 369 F HA 0.343 4.866 4.527 -0.008 0.000 0.326 369 F C 1.360 177.152 175.800 -0.014 0.000 1.081 369 F CA -0.567 57.418 58.000 -0.026 0.000 1.041 369 F CB 0.786 39.794 39.000 0.014 0.000 1.234 369 F HN 0.547 nan 8.300 nan 0.000 0.503 370 I N 0.891 121.552 120.570 0.151 0.000 2.439 370 I HA -0.179 3.986 4.170 -0.008 0.000 0.251 370 I C 0.164 176.354 176.117 0.121 0.000 1.139 370 I CA 1.077 62.416 61.300 0.064 0.000 1.438 370 I CB -0.226 37.755 38.000 -0.031 0.000 1.085 370 I HN 0.846 nan 8.210 nan 0.000 0.427 371 N N -1.074 117.753 118.700 0.212 0.000 3.378 371 N HA 0.083 4.818 4.740 -0.008 0.000 0.294 371 N C -0.032 175.584 175.510 0.176 0.000 1.544 371 N CA -0.528 52.627 53.050 0.175 0.000 0.872 371 N CB 0.258 38.844 38.487 0.165 0.000 1.670 371 N HN -0.223 nan 8.380 nan 0.000 0.551 372 K N -1.312 119.147 120.400 0.098 0.000 2.486 372 K HA 0.206 4.522 4.320 -0.008 0.000 0.194 372 K C -0.129 176.452 176.600 -0.032 0.000 1.033 372 K CA 1.008 57.312 56.287 0.029 0.000 1.004 372 K CB -0.259 32.245 32.500 0.007 0.000 0.798 372 K HN 0.420 nan 8.250 nan 0.000 0.495 373 D N -0.182 120.202 120.400 -0.025 0.000 2.347 373 D HA -0.042 4.594 4.640 -0.008 0.000 0.215 373 D C -0.423 175.558 176.300 -0.532 0.000 0.976 373 D CA 0.699 54.539 54.000 -0.265 0.000 0.884 373 D CB -0.023 40.588 40.800 -0.315 0.000 0.915 373 D HN 0.279 nan 8.370 nan 0.000 0.526 374 Y N -0.430 119.826 120.300 -0.074 0.000 2.409 374 Y HA 0.599 5.145 4.550 -0.007 0.000 0.343 374 Y C 0.926 176.554 175.900 -0.453 0.000 0.973 374 Y CA -0.819 57.193 58.100 -0.147 0.000 1.064 374 Y CB 2.655 41.133 38.460 0.030 0.000 1.207 374 Y HN -0.178 nan 8.280 nan 0.000 0.452 375 G N 1.542 109.933 108.800 -0.681 0.000 2.682 375 G HA2 0.544 4.500 3.960 -0.008 0.000 0.303 375 G HA3 0.544 4.500 3.960 -0.008 0.000 0.303 375 G C -3.297 170.864 174.900 -1.232 0.000 1.341 375 G CA -1.882 42.374 45.100 -1.407 0.000 0.784 375 G HN 0.225 nan 8.290 nan 0.000 0.497 376 P HA 0.228 nan 4.420 nan 0.000 0.262 376 P C -2.347 174.863 177.300 -0.149 0.000 1.182 376 P CA -0.410 62.520 63.100 -0.284 0.000 0.761 376 P CB 0.150 31.741 31.700 -0.181 0.000 0.795 377 P HA 0.097 nan 4.420 nan 0.000 0.269 377 P C -0.244 177.091 177.300 0.058 0.000 1.209 377 P CA 0.244 63.374 63.100 0.050 0.000 0.776 377 P CB 0.387 32.165 31.700 0.130 0.000 0.876 378 T N -1.150 113.427 114.554 0.039 0.000 2.906 378 T HA 0.733 5.078 4.350 -0.008 0.000 0.295 378 T C -0.348 174.374 174.700 0.036 0.000 1.075 378 T CA -0.797 61.331 62.100 0.047 0.000 1.005 378 T CB 1.261 70.143 68.868 0.023 0.000 1.136 378 T HN 0.266 nan 8.240 nan 0.000 0.498 379 V N -1.392 118.536 119.914 0.023 0.000 3.040 379 V HA 0.714 4.830 4.120 -0.008 0.000 0.312 379 V C -0.491 175.597 176.094 -0.010 0.000 1.115 379 V CA -1.215 61.093 62.300 0.012 0.000 0.998 379 V CB 1.876 33.707 31.823 0.013 0.000 1.042 379 V HN 0.997 nan 8.190 nan 0.000 0.433 380 E N 1.539 121.734 120.200 -0.009 0.000 2.338 380 E HA 0.493 4.838 4.350 -0.008 0.000 0.272 380 E C -0.378 176.185 176.600 -0.060 0.000 1.029 380 E CA -0.067 56.324 56.400 -0.015 0.000 0.872 380 E CB 1.931 31.637 29.700 0.011 0.000 1.015 380 E HN 1.024 nan 8.360 nan 0.000 0.417 381 V N 0.481 120.356 119.914 -0.064 0.000 2.962 381 V HA 0.660 4.775 4.120 -0.008 0.000 0.313 381 V C -0.562 175.560 176.094 0.047 0.000 1.099 381 V CA -0.725 61.520 62.300 -0.092 0.000 0.971 381 V CB 2.173 33.879 31.823 -0.195 0.000 1.028 381 V HN 0.899 nan 8.190 nan 0.000 0.430 382 H N 1.257 120.468 119.070 0.235 0.000 2.966 382 H HA 0.666 5.217 4.556 -0.007 0.000 0.330 382 H C -0.275 175.142 175.328 0.148 0.000 1.292 382 H CA -0.270 55.906 56.048 0.213 0.000 1.127 382 H CB 1.615 31.483 29.762 0.178 0.000 1.863 382 H HN 1.200 nan 8.280 nan 0.000 0.543 383 Q N 0.000 119.969 119.800 0.282 0.000 2.315 383 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 383 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 383 Q CB 0.000 28.720 28.738 -0.031 0.000 1.108 383 Q HN 0.000 nan 8.270 nan 0.000 0.481