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 3hum_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 GPPTVEVH 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 0.000 174.657 174.700 -0.072 0.000 1.109 25 T CA 0.000 62.071 62.100 -0.048 0.000 1.349 25 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 26 N N 3.266 121.919 118.700 -0.077 0.000 2.219 26 N HA 0.267 5.000 4.740 -0.011 0.000 0.263 26 N C 0.294 175.763 175.510 -0.068 0.000 1.269 26 N CA 0.488 53.487 53.050 -0.086 0.000 0.831 26 N CB 0.567 39.026 38.487 -0.048 0.000 1.059 26 N HN 0.521 nan 8.380 nan 0.000 0.475 27 S N 1.084 116.694 115.700 -0.151 0.000 2.598 27 S HA -0.068 4.396 4.470 -0.011 0.000 0.256 27 S C 1.229 175.859 174.600 0.051 0.000 1.350 27 S CA -0.497 57.655 58.200 -0.080 0.000 0.984 27 S CB 0.373 63.459 63.200 -0.190 0.000 0.930 27 S HN 0.575 nan 8.310 nan 0.000 0.577 28 D N -0.200 120.258 120.400 0.097 0.000 2.158 28 D HA -0.106 4.528 4.640 -0.011 0.000 0.197 28 D C 0.548 176.923 176.300 0.125 0.000 0.995 28 D CA 1.358 55.421 54.000 0.105 0.000 0.846 28 D CB 0.055 40.923 40.800 0.112 0.000 0.941 28 D HN 0.358 nan 8.370 nan 0.000 0.456 29 V N -2.643 117.381 119.914 0.183 0.000 2.841 29 V HA 0.584 4.697 4.120 -0.011 0.000 0.310 29 V C 0.092 176.289 176.094 0.171 0.000 1.090 29 V CA -0.546 61.847 62.300 0.156 0.000 0.930 29 V CB 1.351 33.255 31.823 0.135 0.000 1.014 29 V HN 0.099 nan 8.190 nan 0.000 0.425 30 T N 1.204 115.781 114.554 0.037 0.000 2.813 30 T HA 0.414 4.758 4.350 -0.011 0.000 0.297 30 T C -1.553 173.002 174.700 -0.242 0.000 1.036 30 T CA -0.764 61.215 62.100 -0.203 0.000 1.044 30 T CB 0.921 69.674 68.868 -0.193 0.000 0.993 30 T HN 0.593 nan 8.240 nan 0.000 0.535 31 P HA -0.117 nan 4.420 nan 0.000 0.216 31 P C 1.685 178.865 177.300 -0.199 0.000 1.154 31 P CA 0.641 63.546 63.100 -0.326 0.000 0.865 31 P CB -0.181 31.329 31.700 -0.317 0.000 0.789 32 V N -0.577 119.246 119.914 -0.152 0.000 2.626 32 V HA -0.242 3.871 4.120 -0.011 0.000 0.252 32 V C 2.403 178.481 176.094 -0.027 0.000 1.067 32 V CA 1.742 64.004 62.300 -0.063 0.000 1.081 32 V CB -1.162 30.654 31.823 -0.012 0.000 0.686 32 V HN 0.218 nan 8.190 nan 0.000 0.468 33 Q N -0.104 119.678 119.800 -0.029 0.000 2.096 33 Q HA -0.036 4.297 4.340 -0.011 0.000 0.197 33 Q C 2.506 178.529 176.000 0.038 0.000 0.964 33 Q CA 1.392 57.204 55.803 0.014 0.000 0.838 33 Q CB -0.388 28.364 28.738 0.024 0.000 0.906 33 Q HN 0.622 nan 8.270 nan 0.000 0.444 34 A N 1.711 124.534 122.820 0.005 0.000 1.917 34 A HA -0.226 4.087 4.320 -0.011 0.000 0.219 34 A C 2.356 180.006 177.584 0.110 0.000 1.182 34 A CA 1.871 53.932 52.037 0.040 0.000 0.633 34 A CB -0.906 18.000 19.000 -0.156 0.000 0.819 34 A HN 0.405 nan 8.150 nan 0.000 0.448 35 A N 0.288 123.131 122.820 0.038 0.000 1.883 35 A HA -0.264 4.050 4.320 -0.011 0.000 0.217 35 A C 1.872 179.564 177.584 0.180 0.000 1.186 35 A CA 2.008 54.107 52.037 0.102 0.000 0.624 35 A CB -0.995 17.998 19.000 -0.010 0.000 0.822 35 A HN 0.692 nan 8.150 nan 0.000 0.444 36 N N -0.136 118.626 118.700 0.104 0.000 2.137 36 N HA -0.209 4.525 4.740 -0.011 0.000 0.190 36 N C 1.807 177.356 175.510 0.064 0.000 1.017 36 N CA 1.786 54.885 53.050 0.081 0.000 0.859 36 N CB -0.217 38.300 38.487 0.050 0.000 1.002 36 N HN 0.697 nan 8.380 nan 0.000 0.428 37 Q N -1.100 118.751 119.800 0.085 0.000 2.424 37 Q HA 0.032 4.365 4.340 -0.011 0.000 0.204 37 Q C -0.123 175.819 176.000 -0.096 0.000 0.933 37 Q CA 0.564 56.365 55.803 -0.003 0.000 0.929 37 Q CB 0.407 29.155 28.738 0.016 0.000 1.037 37 Q HN 0.520 nan 8.270 nan 0.000 0.511 38 Y N -0.287 120.028 120.300 0.025 0.000 2.480 38 Y HA 0.384 4.926 4.550 -0.013 0.000 0.356 38 Y C 0.815 176.702 175.900 -0.023 0.000 0.922 38 Y CA -0.189 57.921 58.100 0.016 0.000 1.146 38 Y CB 1.184 39.669 38.460 0.041 0.000 1.185 38 Y HN 0.172 nan 8.280 nan 0.000 0.624 39 G N -0.421 108.349 108.800 -0.050 0.000 2.213 39 G HA2 -0.322 3.632 3.960 -0.011 0.000 0.226 39 G HA3 -0.322 3.632 3.960 -0.011 0.000 0.226 39 G C -0.148 174.455 174.900 -0.495 0.000 0.992 39 G CA -0.188 44.732 45.100 -0.301 0.000 0.632 39 G HN 0.434 nan 8.290 nan 0.000 0.511 40 Y N 1.528 121.830 120.300 0.004 0.000 2.669 40 Y HA 0.712 5.255 4.550 -0.012 0.000 0.302 40 Y C 1.226 177.114 175.900 -0.020 0.000 1.000 40 Y CA -0.697 57.392 58.100 -0.019 0.000 1.222 40 Y CB 0.202 38.642 38.460 -0.033 0.000 1.209 40 Y HN 0.551 nan 8.280 nan 0.000 0.571 41 A N 0.486 123.343 122.820 0.062 0.000 2.587 41 A HA 0.355 4.668 4.320 -0.011 0.000 0.233 41 A C 1.587 179.199 177.584 0.047 0.000 1.049 41 A CA 1.435 53.496 52.037 0.040 0.000 0.754 41 A CB -0.536 18.467 19.000 0.005 0.000 0.977 41 A HN 1.251 nan 8.150 nan 0.000 0.509 42 G N 0.228 109.053 108.800 0.043 0.000 2.238 42 G HA2 -0.088 3.866 3.960 -0.011 0.000 0.217 42 G HA3 -0.088 3.866 3.960 -0.011 0.000 0.217 42 G C 0.100 175.026 174.900 0.043 0.000 0.996 42 G CA 0.185 45.308 45.100 0.039 0.000 0.632 42 G HN 1.627 nan 8.290 nan 0.000 0.503 43 L N 3.308 124.557 121.223 0.044 0.000 2.319 43 L HA 0.703 5.037 4.340 -0.011 0.000 0.280 43 L C 0.954 177.874 176.870 0.083 0.000 1.099 43 L CA 0.210 55.060 54.840 0.017 0.000 0.828 43 L CB 1.039 43.075 42.059 -0.038 0.000 1.150 43 L HN 0.588 nan 8.230 nan 0.000 0.442 44 S N 3.640 119.445 115.700 0.175 0.000 2.693 44 S HA 0.604 5.068 4.470 -0.011 0.000 0.276 44 S C 1.168 175.869 174.600 0.168 0.000 1.192 44 S CA -0.283 58.016 58.200 0.164 0.000 0.994 44 S CB 1.268 64.563 63.200 0.157 0.000 1.012 44 S HN 0.861 nan 8.310 nan 0.000 0.550 45 A N 0.549 123.420 122.820 0.085 0.000 2.125 45 A HA 0.233 4.546 4.320 -0.011 0.000 0.219 45 A C 2.154 179.755 177.584 0.028 0.000 1.156 45 A CA 1.298 53.368 52.037 0.056 0.000 0.671 45 A CB -1.453 17.568 19.000 0.034 0.000 0.794 45 A HN 1.279 nan 8.150 nan 0.000 0.459 46 A N -1.633 121.172 122.820 -0.024 0.000 2.121 46 A HA 0.016 4.330 4.320 -0.011 0.000 0.218 46 A C 1.580 178.993 177.584 -0.285 0.000 1.154 46 A CA 0.997 52.923 52.037 -0.185 0.000 0.679 46 A CB -0.607 18.208 19.000 -0.309 0.000 0.795 46 A HN 0.606 nan 8.150 nan 0.000 0.458 47 Y N 0.392 120.692 120.300 -0.001 0.000 2.468 47 Y HA 0.166 4.711 4.550 -0.009 0.000 0.268 47 Y C 0.537 176.427 175.900 -0.018 0.000 1.177 47 Y CA -0.542 57.552 58.100 -0.009 0.000 1.265 47 Y CB 0.206 38.642 38.460 -0.039 0.000 1.103 47 Y HN 0.138 nan 8.280 nan 0.000 0.522 48 E N 3.076 123.324 120.200 0.081 0.000 2.452 48 E HA -0.013 4.331 4.350 -0.011 0.000 0.261 48 E C -2.249 174.379 176.600 0.048 0.000 0.987 48 E CA -1.079 55.350 56.400 0.048 0.000 0.926 48 E CB 0.433 30.173 29.700 0.067 0.000 0.934 48 E HN 0.161 nan 8.360 nan 0.000 0.452 49 P HA 0.181 nan 4.420 nan 0.000 0.283 49 P C 0.404 177.681 177.300 -0.038 0.000 1.278 49 P CA -0.399 62.695 63.100 -0.010 0.000 0.834 49 P CB 0.798 32.485 31.700 -0.021 0.000 1.150 50 T N -0.631 113.724 114.554 -0.332 0.000 2.699 50 T HA -0.055 4.289 4.350 -0.011 0.000 0.268 50 T C 1.042 175.587 174.700 -0.258 0.000 1.036 50 T CA 1.918 63.720 62.100 -0.496 0.000 1.147 50 T CB -0.392 67.754 68.868 -1.203 0.000 0.862 50 T HN 0.795 nan 8.240 nan 0.000 0.446 51 S N -1.155 114.469 115.700 -0.127 0.000 2.636 51 S HA 0.762 5.226 4.470 -0.011 0.000 0.268 51 S C -1.760 172.939 174.600 0.165 0.000 1.159 51 S CA -0.596 57.641 58.200 0.062 0.000 0.815 51 S CB 1.926 65.081 63.200 -0.074 0.000 1.130 51 S HN 0.695 nan 8.310 nan 0.000 0.471 52 A N -0.216 122.751 122.820 0.245 0.000 2.594 52 A HA 0.830 5.144 4.320 -0.011 0.000 0.296 52 A C -1.529 176.210 177.584 0.259 0.000 1.056 52 A CA -0.422 51.758 52.037 0.240 0.000 0.693 52 A CB 1.201 20.359 19.000 0.263 0.000 1.278 52 A HN 2.046 nan 8.150 nan 0.000 0.408 53 V N 1.645 121.687 119.914 0.213 0.000 2.969 53 V HA 0.616 4.730 4.120 -0.011 0.000 0.304 53 V C -1.380 174.794 176.094 0.132 0.000 1.192 53 V CA -0.646 61.751 62.300 0.163 0.000 0.962 53 V CB 2.277 34.143 31.823 0.072 0.000 1.045 53 V HN 0.994 nan 8.190 nan 0.000 0.428 54 N N 3.248 122.012 118.700 0.108 0.000 2.346 54 N HA 0.723 5.457 4.740 -0.011 0.000 0.289 54 N C -1.783 173.682 175.510 -0.075 0.000 1.027 54 N CA -0.397 52.650 53.050 -0.004 0.000 0.864 54 N CB 2.495 40.961 38.487 -0.034 0.000 1.370 54 N HN 0.448 nan 8.380 nan 0.000 0.481 55 V N 2.392 122.232 119.914 -0.122 0.000 2.638 55 V HA 0.408 4.521 4.120 -0.011 0.000 0.306 55 V C -0.028 175.957 176.094 -0.182 0.000 1.052 55 V CA -0.475 61.726 62.300 -0.164 0.000 0.885 55 V CB 1.768 33.497 31.823 -0.157 0.000 0.999 55 V HN 0.827 nan 8.190 nan 0.000 0.424 56 S N 4.363 119.956 115.700 -0.178 0.000 2.576 56 S HA 0.072 4.536 4.470 -0.011 0.000 0.272 56 S C 0.885 175.426 174.600 -0.098 0.000 1.352 56 S CA 0.590 58.734 58.200 -0.095 0.000 1.021 56 S CB 1.079 64.296 63.200 0.028 0.000 0.887 56 S HN 0.912 nan 8.310 nan 0.000 0.542 57 Q N 0.958 120.716 119.800 -0.069 0.000 2.364 57 Q HA -0.058 4.276 4.340 -0.011 0.000 0.207 57 Q C 1.819 177.803 176.000 -0.027 0.000 0.970 57 Q CA 2.027 57.783 55.803 -0.079 0.000 0.888 57 Q CB -0.929 27.765 28.738 -0.074 0.000 0.951 57 Q HN 0.993 nan 8.270 nan 0.000 0.469 58 T N -4.596 109.978 114.554 0.032 0.000 3.148 58 T HA 0.275 4.618 4.350 -0.011 0.000 0.253 58 T C 1.337 176.160 174.700 0.206 0.000 1.134 58 T CA 0.454 62.651 62.100 0.161 0.000 1.051 58 T CB 0.068 69.083 68.868 0.246 0.000 0.959 58 T HN 0.423 nan 8.240 nan 0.000 0.525 59 G N 0.823 109.608 108.800 -0.026 0.000 2.175 59 G HA2 -0.259 3.695 3.960 -0.011 0.000 0.244 59 G HA3 -0.259 3.695 3.960 -0.011 0.000 0.244 59 G C -0.148 174.773 174.900 0.036 0.000 0.982 59 G CA 0.047 45.048 45.100 -0.164 0.000 0.641 59 G HN 0.822 nan 8.290 nan 0.000 0.527 60 Q N 0.562 120.291 119.800 -0.118 0.000 2.295 60 Q HA 0.582 4.915 4.340 -0.011 0.000 0.259 60 Q C 0.739 176.515 176.000 -0.373 0.000 0.976 60 Q CA -0.644 54.830 55.803 -0.548 0.000 0.923 60 Q CB 0.297 28.656 28.738 -0.632 0.000 1.185 60 Q HN 0.426 nan 8.270 nan 0.000 0.410 61 L N 5.587 126.611 121.223 -0.332 0.000 2.499 61 L HA -0.075 4.259 4.340 -0.011 0.000 0.273 61 L C 0.620 177.334 176.870 -0.260 0.000 1.195 61 L CA 0.305 55.007 54.840 -0.230 0.000 0.882 61 L CB 0.326 42.285 42.059 -0.166 0.000 1.133 61 L HN 0.805 nan 8.230 nan 0.000 0.483 62 L N 4.107 125.204 121.223 -0.209 0.000 2.749 62 L HA 0.230 4.564 4.340 -0.011 0.000 0.242 62 L C -0.449 176.464 176.870 0.072 0.000 1.103 62 L CA -0.193 54.530 54.840 -0.195 0.000 0.906 62 L CB 0.321 42.161 42.059 -0.364 0.000 1.228 62 L HN 0.477 nan 8.230 nan 0.000 0.517 63 Y N 2.020 122.277 120.300 -0.070 0.000 2.436 63 Y HA 0.412 4.957 4.550 -0.009 0.000 0.327 63 Y C -1.547 174.350 175.900 -0.006 0.000 1.138 63 Y CA -1.046 57.043 58.100 -0.019 0.000 1.042 63 Y CB 1.273 39.714 38.460 -0.032 0.000 1.302 63 Y HN 0.095 nan 8.280 nan 0.000 0.439 64 Q N 5.244 124.597 119.800 -0.745 0.000 2.331 64 Q HA 0.489 4.823 4.340 -0.011 0.000 0.272 64 Q C -2.304 173.396 176.000 -0.500 0.000 1.062 64 Q CA -1.162 54.359 55.803 -0.469 0.000 0.806 64 Q CB 3.255 31.862 28.738 -0.219 0.000 1.312 64 Q HN 0.719 nan 8.270 nan 0.000 0.431 65 Y N 2.721 122.802 120.300 -0.366 0.000 2.317 65 Y HA 0.258 4.803 4.550 -0.010 0.000 0.325 65 Y C -0.831 175.006 175.900 -0.104 0.000 1.066 65 Y CA -0.776 57.204 58.100 -0.200 0.000 1.203 65 Y CB 1.037 39.476 38.460 -0.036 0.000 1.127 65 Y HN 0.893 nan 8.280 nan 0.000 0.451 66 N N 5.049 123.510 118.700 -0.398 0.000 2.714 66 N HA -0.272 4.462 4.740 -0.011 0.000 0.252 66 N C 1.180 176.592 175.510 -0.163 0.000 1.014 66 N CA 1.496 54.350 53.050 -0.326 0.000 0.735 66 N CB -1.010 37.192 38.487 -0.474 0.000 0.924 66 N HN 0.922 nan 8.380 nan 0.000 0.540 67 I N -3.532 116.976 120.570 -0.103 0.000 2.916 67 I HA -0.075 4.089 4.170 -0.011 0.000 0.267 67 I C 0.562 176.664 176.117 -0.025 0.000 1.263 67 I CA 1.339 62.613 61.300 -0.043 0.000 1.471 67 I CB 0.069 38.050 38.000 -0.033 0.000 1.089 67 I HN -0.137 nan 8.210 nan 0.000 0.468 68 D N 1.229 121.606 120.400 -0.039 0.000 2.398 68 D HA 0.117 4.751 4.640 -0.011 0.000 0.210 68 D C 0.310 176.605 176.300 -0.009 0.000 1.094 68 D CA 0.246 54.236 54.000 -0.016 0.000 0.839 68 D CB 0.537 41.326 40.800 -0.018 0.000 0.963 68 D HN 0.276 nan 8.370 nan 0.000 0.506 69 T N 1.749 116.288 114.554 -0.026 0.000 2.870 69 T HA 0.118 4.462 4.350 -0.011 0.000 0.300 69 T C 0.654 175.394 174.700 0.067 0.000 0.989 69 T CA -0.104 61.996 62.100 -0.001 0.000 1.139 69 T CB 1.375 70.212 68.868 -0.051 0.000 0.920 69 T HN -0.114 nan 8.240 nan 0.000 0.537 70 K N 2.507 122.970 120.400 0.105 0.000 2.295 70 K HA 0.314 4.628 4.320 -0.011 0.000 0.270 70 K C -0.520 176.273 176.600 0.321 0.000 1.011 70 K CA -0.339 56.033 56.287 0.141 0.000 0.953 70 K CB 1.081 33.625 32.500 0.073 0.000 0.956 70 K HN 0.603 nan 8.250 nan 0.000 0.477 71 W N 1.816 123.080 121.300 -0.061 0.000 3.248 71 W HA 0.079 4.733 4.660 -0.011 0.000 0.311 71 W C -1.219 175.245 176.519 -0.091 0.000 1.258 71 W CA -0.790 56.514 57.345 -0.068 0.000 1.191 71 W CB 1.607 31.032 29.460 -0.059 0.000 1.389 71 W HN 0.503 nan 8.180 nan 0.000 0.561 72 N N 5.075 123.386 118.700 -0.648 0.000 2.416 72 N HA 0.111 4.845 4.740 -0.011 0.000 0.265 72 N C -1.198 174.178 175.510 -0.224 0.000 1.195 72 N CA -1.261 51.531 53.050 -0.431 0.000 0.943 72 N CB 1.358 39.518 38.487 -0.546 0.000 1.115 72 N HN 0.077 nan 8.380 nan 0.000 0.481 73 P HA -0.017 nan 4.420 nan 0.000 0.229 73 P C 0.460 177.694 177.300 -0.110 0.000 1.160 73 P CA 0.762 63.765 63.100 -0.162 0.000 0.777 73 P CB 0.076 31.599 31.700 -0.296 0.000 0.814 74 A N 0.472 123.224 122.820 -0.113 0.000 5.584 74 A HA -0.296 4.018 4.320 -0.011 0.000 0.303 74 A C 1.932 179.496 177.584 -0.034 0.000 1.923 74 A CA 1.788 53.769 52.037 -0.094 0.000 0.717 74 A CB -2.438 16.489 19.000 -0.122 0.000 1.281 74 A HN 0.194 nan 8.150 nan 0.000 0.379 75 S N -0.316 115.373 115.700 -0.018 0.000 2.440 75 S HA -0.133 4.331 4.470 -0.011 0.000 0.238 75 S C 1.780 176.417 174.600 0.061 0.000 1.010 75 S CA 1.968 60.184 58.200 0.027 0.000 0.972 75 S CB -0.533 62.698 63.200 0.052 0.000 0.774 75 S HN 0.486 nan 8.310 nan 0.000 0.501 76 M N 0.595 120.221 119.600 0.044 0.000 2.530 76 M HA -0.095 4.379 4.480 -0.011 0.000 0.261 76 M C 1.944 178.380 176.300 0.227 0.000 1.067 76 M CA 0.895 56.251 55.300 0.093 0.000 1.071 76 M CB -0.964 31.596 32.600 -0.067 0.000 1.405 76 M HN 0.203 nan 8.290 nan 0.000 0.478 77 T N 0.847 115.512 114.554 0.185 0.000 2.803 77 T HA -0.148 4.196 4.350 -0.011 0.000 0.269 77 T C 1.692 176.488 174.700 0.160 0.000 1.052 77 T CA 1.240 63.516 62.100 0.294 0.000 1.136 77 T CB -0.145 68.855 68.868 0.220 0.000 0.864 77 T HN 0.444 nan 8.240 nan 0.000 0.467 78 K N 0.482 120.944 120.400 0.104 0.000 2.281 78 K HA -0.047 4.267 4.320 -0.011 0.000 0.203 78 K C 2.075 178.711 176.600 0.061 0.000 1.046 78 K CA 0.682 56.998 56.287 0.048 0.000 0.938 78 K CB -0.296 32.215 32.500 0.018 0.000 0.737 78 K HN 0.205 nan 8.250 nan 0.000 0.458 79 L N 0.784 122.085 121.223 0.130 0.000 2.083 79 L HA -0.158 4.176 4.340 -0.011 0.000 0.209 79 L C 2.228 179.140 176.870 0.070 0.000 1.083 79 L CA 1.532 56.436 54.840 0.108 0.000 0.752 79 L CB -0.342 41.816 42.059 0.165 0.000 0.899 79 L HN 0.137 nan 8.230 nan 0.000 0.433 80 M N -1.050 118.572 119.600 0.037 0.000 2.159 80 M HA -0.158 4.316 4.480 -0.011 0.000 0.263 80 M C 2.025 178.312 176.300 -0.021 0.000 1.063 80 M CA 2.309 57.582 55.300 -0.044 0.000 1.110 80 M CB -0.885 31.499 32.600 -0.361 0.000 1.374 80 M HN 0.247 nan 8.290 nan 0.000 0.411 81 T N 0.546 115.098 114.554 -0.005 0.000 2.777 81 T HA -0.089 4.254 4.350 -0.011 0.000 0.266 81 T C 1.763 176.525 174.700 0.104 0.000 1.040 81 T CA 1.914 64.097 62.100 0.138 0.000 1.141 81 T CB -0.206 68.722 68.868 0.100 0.000 0.868 81 T HN 0.446 nan 8.240 nan 0.000 0.444 82 M N -0.042 119.583 119.600 0.041 0.000 2.086 82 M HA -0.072 4.401 4.480 -0.011 0.000 0.261 82 M C 2.198 178.550 176.300 0.087 0.000 1.067 82 M CA 1.609 56.916 55.300 0.011 0.000 1.116 82 M CB -0.524 32.066 32.600 -0.016 0.000 1.348 82 M HN 0.230 nan 8.290 nan 0.000 0.407 83 Y N 1.427 121.711 120.300 -0.027 0.000 2.193 83 Y HA -0.212 4.332 4.550 -0.010 0.000 0.285 83 Y C 1.770 177.662 175.900 -0.013 0.000 1.166 83 Y CA 1.589 59.676 58.100 -0.022 0.000 1.181 83 Y CB -0.510 37.920 38.460 -0.050 0.000 0.976 83 Y HN 0.124 nan 8.280 nan 0.000 0.520 84 L N -1.234 119.892 121.223 -0.163 0.000 2.240 84 L HA -0.129 4.205 4.340 -0.011 0.000 0.211 84 L C 2.278 179.113 176.870 -0.058 0.000 1.106 84 L CA 1.297 55.983 54.840 -0.258 0.000 0.793 84 L CB -0.693 41.227 42.059 -0.232 0.000 0.927 84 L HN 0.114 nan 8.230 nan 0.000 0.446 85 T N 0.399 114.969 114.554 0.027 0.000 2.708 85 T HA -0.151 4.193 4.350 -0.011 0.000 0.266 85 T C 1.883 176.572 174.700 -0.018 0.000 1.037 85 T CA 1.287 63.386 62.100 -0.002 0.000 1.146 85 T CB -0.195 68.640 68.868 -0.055 0.000 0.865 85 T HN 0.202 nan 8.240 nan 0.000 0.435 86 L N 0.514 121.735 121.223 -0.004 0.000 2.376 86 L HA 0.046 4.380 4.340 -0.011 0.000 0.219 86 L C 2.657 179.532 176.870 0.008 0.000 1.133 86 L CA 0.894 55.754 54.840 0.034 0.000 0.816 86 L CB -0.364 41.755 42.059 0.100 0.000 0.933 86 L HN 0.330 nan 8.230 nan 0.000 0.449 87 E N 0.625 120.784 120.200 -0.069 0.000 2.046 87 E HA -0.201 4.143 4.350 -0.011 0.000 0.190 87 E C 2.311 178.876 176.600 -0.058 0.000 0.982 87 E CA 1.021 57.360 56.400 -0.101 0.000 0.800 87 E CB 0.032 29.578 29.700 -0.256 0.000 0.756 87 E HN 0.425 nan 8.360 nan 0.000 0.449 88 A N 0.578 123.368 122.820 -0.050 0.000 1.948 88 A HA -0.182 4.131 4.320 -0.011 0.000 0.220 88 A C 2.370 179.949 177.584 -0.008 0.000 1.177 88 A CA 1.616 53.640 52.037 -0.022 0.000 0.636 88 A CB -0.714 18.283 19.000 -0.006 0.000 0.815 88 A HN 0.240 nan 8.150 nan 0.000 0.449 89 V N 0.648 120.562 119.914 0.001 0.000 2.427 89 V HA -0.216 3.898 4.120 -0.011 0.000 0.248 89 V C 2.222 178.327 176.094 0.018 0.000 1.051 89 V CA 2.042 64.352 62.300 0.016 0.000 1.048 89 V CB -0.935 30.909 31.823 0.035 0.000 0.666 89 V HN 0.547 nan 8.190 nan 0.000 0.456 90 N N 0.485 119.196 118.700 0.017 0.000 2.188 90 N HA -0.134 4.600 4.740 -0.011 0.000 0.184 90 N C 1.736 177.253 175.510 0.011 0.000 1.018 90 N CA 1.119 54.181 53.050 0.020 0.000 0.858 90 N CB -0.292 38.210 38.487 0.025 0.000 0.989 90 N HN 0.466 nan 8.380 nan 0.000 0.426 91 K N -0.264 120.136 120.400 0.001 0.000 2.504 91 K HA 0.074 4.387 4.320 -0.011 0.000 0.195 91 K C 0.796 177.397 176.600 0.002 0.000 1.036 91 K CA 0.513 56.799 56.287 -0.002 0.000 0.984 91 K CB 0.028 32.521 32.500 -0.012 0.000 0.788 91 K HN 0.271 nan 8.250 nan 0.000 0.488 92 G N 1.446 110.249 108.800 0.005 0.000 2.143 92 G HA2 -0.321 3.632 3.960 -0.011 0.000 0.248 92 G HA3 -0.321 3.632 3.960 -0.011 0.000 0.248 92 G C 0.460 175.364 174.900 0.005 0.000 0.991 92 G CA 0.414 45.518 45.100 0.007 0.000 0.689 92 G HN 0.453 nan 8.290 nan 0.000 0.522 93 Q N -1.461 118.340 119.800 0.002 0.000 2.451 93 Q HA 0.500 4.834 4.340 -0.011 0.000 0.206 93 Q C 0.552 176.553 176.000 0.002 0.000 0.947 93 Q CA 0.688 56.492 55.803 0.001 0.000 0.937 93 Q CB 0.623 29.361 28.738 -0.001 0.000 1.025 93 Q HN 0.571 nan 8.270 nan 0.000 0.511 94 L N -1.096 120.129 121.223 0.004 0.000 2.612 94 L HA 0.430 4.764 4.340 -0.011 0.000 0.256 94 L C -1.711 175.166 176.870 0.011 0.000 0.949 94 L CA -0.354 54.487 54.840 0.003 0.000 0.867 94 L CB 2.528 44.585 42.059 -0.004 0.000 1.417 94 L HN -0.217 nan 8.230 nan 0.000 0.414 95 S N 2.541 118.250 115.700 0.015 0.000 2.482 95 S HA 0.564 5.028 4.470 -0.011 0.000 0.303 95 S C 1.035 175.657 174.600 0.037 0.000 1.091 95 S CA -0.663 57.553 58.200 0.026 0.000 1.057 95 S CB 1.104 64.318 63.200 0.023 0.000 1.031 95 S HN 0.718 nan 8.310 nan 0.000 0.485 96 L N 2.495 123.753 121.223 0.058 0.000 2.189 96 L HA -0.121 4.212 4.340 -0.011 0.000 0.214 96 L C 1.597 178.513 176.870 0.076 0.000 1.097 96 L CA 1.052 55.944 54.840 0.088 0.000 0.764 96 L CB -0.286 41.857 42.059 0.141 0.000 0.900 96 L HN 0.624 nan 8.230 nan 0.000 0.436 97 D N -0.316 120.117 120.400 0.056 0.000 2.219 97 D HA -0.076 4.558 4.640 -0.011 0.000 0.205 97 D C 0.525 176.850 176.300 0.040 0.000 0.970 97 D CA 0.606 54.633 54.000 0.044 0.000 0.851 97 D CB -0.168 40.651 40.800 0.032 0.000 0.943 97 D HN 0.279 nan 8.370 nan 0.000 0.488 98 D N 0.036 120.458 120.400 0.036 0.000 2.390 98 D HA 0.066 4.700 4.640 -0.011 0.000 0.236 98 D C 0.859 177.186 176.300 0.045 0.000 1.189 98 D CA 0.570 54.589 54.000 0.031 0.000 0.887 98 D CB 0.669 41.481 40.800 0.019 0.000 1.198 98 D HN 0.104 nan 8.370 nan 0.000 0.444 99 T N -3.103 111.479 114.554 0.047 0.000 2.916 99 T HA 0.693 5.037 4.350 -0.011 0.000 0.292 99 T C -0.632 174.105 174.700 0.063 0.000 1.064 99 T CA -0.865 61.278 62.100 0.071 0.000 1.011 99 T CB 1.360 70.272 68.868 0.073 0.000 1.152 99 T HN 0.070 nan 8.240 nan 0.000 0.510 100 V N 1.406 121.375 119.914 0.092 0.000 2.623 100 V HA 0.545 4.659 4.120 -0.011 0.000 0.304 100 V C -0.160 175.996 176.094 0.104 0.000 1.054 100 V CA -0.714 61.623 62.300 0.062 0.000 0.882 100 V CB 2.193 34.029 31.823 0.023 0.000 1.002 100 V HN 1.180 nan 8.190 nan 0.000 0.424 101 T N 6.175 120.777 114.554 0.079 0.000 2.829 101 T HA 0.517 4.860 4.350 -0.011 0.000 0.282 101 T C -0.027 174.722 174.700 0.083 0.000 0.990 101 T CA -0.532 61.630 62.100 0.104 0.000 1.028 101 T CB 0.974 69.891 68.868 0.080 0.000 0.951 101 T HN 0.358 nan 8.240 nan 0.000 0.460 102 M N 3.517 123.184 119.600 0.112 0.000 2.211 102 M HA 0.313 4.787 4.480 -0.011 0.000 0.356 102 M C 0.946 177.288 176.300 0.070 0.000 1.216 102 M CA -0.442 54.897 55.300 0.065 0.000 1.134 102 M CB 0.647 33.295 32.600 0.081 0.000 1.564 102 M HN 0.835 nan 8.290 nan 0.000 0.463 103 T N -1.396 113.185 114.554 0.045 0.000 2.919 103 T HA 0.377 4.721 4.350 -0.011 0.000 0.282 103 T C 1.016 175.756 174.700 0.067 0.000 1.020 103 T CA -0.700 61.432 62.100 0.053 0.000 0.994 103 T CB 0.983 69.875 68.868 0.041 0.000 1.180 103 T HN 0.519 nan 8.240 nan 0.000 0.566 104 N N 0.038 118.778 118.700 0.067 0.000 2.272 104 N HA -0.094 4.639 4.740 -0.011 0.000 0.185 104 N C 1.607 177.189 175.510 0.119 0.000 1.014 104 N CA 0.867 53.969 53.050 0.087 0.000 0.870 104 N CB -0.376 38.145 38.487 0.055 0.000 0.975 104 N HN 0.631 nan 8.380 nan 0.000 0.433 105 K N 0.751 121.206 120.400 0.092 0.000 2.103 105 K HA -0.100 4.214 4.320 -0.011 0.000 0.204 105 K C 1.089 177.684 176.600 -0.009 0.000 1.052 105 K CA 1.068 57.422 56.287 0.112 0.000 0.945 105 K CB 0.150 32.731 32.500 0.135 0.000 0.722 105 K HN 0.029 nan 8.250 nan 0.000 0.443 106 E N -0.272 119.891 120.200 -0.063 0.000 2.150 106 E HA -0.180 4.164 4.350 -0.011 0.000 0.193 106 E C 1.616 178.107 176.600 -0.183 0.000 0.985 106 E CA 1.024 57.312 56.400 -0.187 0.000 0.814 106 E CB -0.402 29.192 29.700 -0.177 0.000 0.752 106 E HN 0.371 nan 8.360 nan 0.000 0.466 107 Y N 0.662 120.871 120.300 -0.152 0.000 2.128 107 Y HA -0.222 4.321 4.550 -0.010 0.000 0.284 107 Y C 1.853 177.672 175.900 -0.135 0.000 1.154 107 Y CA 1.571 59.579 58.100 -0.152 0.000 1.149 107 Y CB -0.125 38.288 38.460 -0.078 0.000 0.976 107 Y HN -0.011 nan 8.280 nan 0.000 0.505 108 I N -0.357 120.248 120.570 0.058 0.000 2.179 108 I HA -0.399 3.764 4.170 -0.011 0.000 0.242 108 I C 2.514 178.550 176.117 -0.135 0.000 1.088 108 I CA 1.745 63.069 61.300 0.039 0.000 1.357 108 I CB -0.404 37.718 38.000 0.203 0.000 1.051 108 I HN 0.305 nan 8.210 nan 0.000 0.409 109 M N 0.213 119.608 119.600 -0.342 0.000 2.082 109 M HA -0.242 4.232 4.480 -0.011 0.000 0.258 109 M C 2.399 178.458 176.300 -0.401 0.000 1.069 109 M CA 2.378 57.323 55.300 -0.591 0.000 1.102 109 M CB -0.611 31.498 32.600 -0.817 0.000 1.336 109 M HN 0.390 nan 8.290 nan 0.000 0.404 110 S N -1.169 114.275 115.700 -0.427 0.000 2.603 110 S HA -0.026 4.438 4.470 -0.011 0.000 0.229 110 S C 1.243 175.606 174.600 -0.395 0.000 0.972 110 S CA 1.033 58.979 58.200 -0.424 0.000 0.935 110 S CB -0.723 62.178 63.200 -0.499 0.000 0.769 110 S HN 0.580 nan 8.310 nan 0.000 0.536 111 T N -1.025 113.309 114.554 -0.366 0.000 3.170 111 T HA 0.427 4.771 4.350 -0.011 0.000 0.288 111 T C 0.249 174.868 174.700 -0.135 0.000 0.992 111 T CA -0.632 61.300 62.100 -0.280 0.000 0.909 111 T CB -0.507 68.147 68.868 -0.358 0.000 1.133 111 T HN 0.273 nan 8.240 nan 0.000 0.530 112 L N 2.461 123.619 121.223 -0.109 0.000 2.653 112 L HA 0.132 4.465 4.340 -0.011 0.000 0.288 112 L C -2.051 174.798 176.870 -0.035 0.000 1.243 112 L CA -1.111 53.706 54.840 -0.038 0.000 0.906 112 L CB -0.218 41.828 42.059 -0.022 0.000 1.154 112 L HN 0.058 nan 8.230 nan 0.000 0.498 113 P HA 0.005 nan 4.420 nan 0.000 0.265 113 P C -0.067 177.224 177.300 -0.015 0.000 1.193 113 P CA 0.160 63.254 63.100 -0.010 0.000 0.765 113 P CB 0.500 32.200 31.700 0.001 0.000 0.823 114 E N -0.417 119.774 120.200 -0.014 0.000 3.628 114 E HA -0.188 4.156 4.350 -0.011 0.000 0.309 114 E C -0.457 176.129 176.600 -0.023 0.000 0.839 114 E CA 0.875 57.267 56.400 -0.013 0.000 1.123 114 E CB -1.740 27.953 29.700 -0.012 0.000 1.568 114 E HN 0.458 nan 8.360 nan 0.000 0.440 115 L N 1.209 122.413 121.223 -0.032 0.000 2.346 115 L HA 0.346 4.679 4.340 -0.011 0.000 0.276 115 L C 0.869 177.716 176.870 -0.039 0.000 1.006 115 L CA -0.689 54.126 54.840 -0.042 0.000 0.817 115 L CB 1.772 43.798 42.059 -0.054 0.000 1.272 115 L HN 0.023 nan 8.230 nan 0.000 0.421 116 S N 2.333 118.017 115.700 -0.027 0.000 2.562 116 S HA 0.418 4.881 4.470 -0.011 0.000 0.281 116 S C -0.239 174.346 174.600 -0.025 0.000 1.333 116 S CA -0.507 57.692 58.200 -0.001 0.000 1.052 116 S CB 1.042 64.259 63.200 0.028 0.000 0.884 116 S HN 0.707 nan 8.310 nan 0.000 0.506 117 N N -0.702 117.993 118.700 -0.009 0.000 4.046 117 N HA 0.381 5.114 4.740 -0.011 0.000 0.217 117 N C -1.860 173.634 175.510 -0.026 0.000 1.317 117 N CA -0.333 52.675 53.050 -0.071 0.000 0.871 117 N CB 1.912 40.323 38.487 -0.128 0.000 1.461 117 N HN 0.834 nan 8.380 nan 0.000 0.489 118 T N 0.037 114.542 114.554 -0.082 0.000 2.912 118 T HA 0.474 4.818 4.350 -0.011 0.000 0.299 118 T C -1.133 173.470 174.700 -0.162 0.000 1.052 118 T CA -0.549 61.555 62.100 0.006 0.000 0.996 118 T CB 0.912 69.919 68.868 0.231 0.000 1.070 118 T HN 0.315 nan 8.240 nan 0.000 0.465 119 K N 3.274 123.572 120.400 -0.170 0.000 2.412 119 K HA 0.353 4.666 4.320 -0.011 0.000 0.281 119 K C -0.522 175.807 176.600 -0.451 0.000 1.027 119 K CA -0.060 55.965 56.287 -0.436 0.000 0.989 119 K CB 0.395 32.574 32.500 -0.536 0.000 0.935 119 K HN 0.461 nan 8.250 nan 0.000 0.475 120 L N 5.120 126.043 121.223 -0.499 0.000 2.301 120 L HA 0.281 4.615 4.340 -0.011 0.000 0.278 120 L C -0.854 175.992 176.870 -0.040 0.000 1.022 120 L CA -0.912 53.751 54.840 -0.296 0.000 0.854 120 L CB 0.216 42.007 42.059 -0.446 0.000 1.226 120 L HN 0.477 nan 8.230 nan 0.000 0.429 121 Y N 4.180 124.636 120.300 0.261 0.000 2.359 121 Y HA 0.212 4.756 4.550 -0.011 0.000 0.334 121 Y C -1.752 174.256 175.900 0.180 0.000 1.058 121 Y CA -2.426 55.840 58.100 0.276 0.000 1.244 121 Y CB 0.285 38.881 38.460 0.227 0.000 1.187 121 Y HN 0.374 nan 8.280 nan 0.000 0.510 122 P HA 0.038 nan 4.420 nan 0.000 0.265 122 P C 0.918 178.312 177.300 0.157 0.000 1.187 122 P CA 1.449 64.645 63.100 0.160 0.000 0.766 122 P CB 0.863 32.615 31.700 0.087 0.000 0.820 123 G N 1.789 110.670 108.800 0.134 0.000 2.399 123 G HA2 -0.227 3.726 3.960 -0.011 0.000 0.216 123 G HA3 -0.227 3.726 3.960 -0.011 0.000 0.216 123 G C 0.141 175.136 174.900 0.159 0.000 1.096 123 G CA -0.348 44.825 45.100 0.122 0.000 0.650 123 G HN 0.593 nan 8.290 nan 0.000 0.512 124 Q N 0.613 120.553 119.800 0.233 0.000 2.333 124 Q HA 0.392 4.726 4.340 -0.011 0.000 0.299 124 Q C -0.230 175.948 176.000 0.297 0.000 1.067 124 Q CA 0.524 56.502 55.803 0.292 0.000 0.943 124 Q CB 1.534 30.534 28.738 0.435 0.000 1.233 124 Q HN 0.317 nan 8.270 nan 0.000 0.401 125 V N 3.171 123.232 119.914 0.245 0.000 2.448 125 V HA 0.325 4.438 4.120 -0.011 0.000 0.295 125 V C -0.992 175.232 176.094 0.216 0.000 1.025 125 V CA -0.680 61.751 62.300 0.218 0.000 0.859 125 V CB 0.847 32.742 31.823 0.120 0.000 0.988 125 V HN 0.669 nan 8.190 nan 0.000 0.431 126 W N 2.677 124.017 121.300 0.067 0.000 2.632 126 W HA 0.605 5.258 4.660 -0.011 0.000 0.328 126 W C 0.683 177.232 176.519 0.051 0.000 1.044 126 W CA -0.521 56.868 57.345 0.074 0.000 1.225 126 W CB 1.910 31.329 29.460 -0.067 0.000 1.396 126 W HN 0.664 nan 8.180 nan 0.000 0.499 127 T N 0.648 115.335 114.554 0.223 0.000 2.860 127 T HA 0.112 4.455 4.350 -0.011 0.000 0.299 127 T C 1.257 176.042 174.700 0.142 0.000 1.045 127 T CA -0.580 61.610 62.100 0.150 0.000 1.071 127 T CB 0.902 69.835 68.868 0.108 0.000 0.985 127 T HN 0.252 nan 8.240 nan 0.000 0.537 128 I N 1.613 122.227 120.570 0.073 0.000 2.151 128 I HA -0.202 3.962 4.170 -0.011 0.000 0.243 128 I C 2.953 179.069 176.117 -0.001 0.000 1.080 128 I CA 1.771 63.078 61.300 0.011 0.000 1.339 128 I CB -2.198 35.798 38.000 -0.007 0.000 1.039 128 I HN 0.925 nan 8.210 nan 0.000 0.409 129 A N 0.432 123.305 122.820 0.088 0.000 1.892 129 A HA -0.263 4.051 4.320 -0.011 0.000 0.218 129 A C 2.060 179.737 177.584 0.155 0.000 1.188 129 A CA 2.383 54.541 52.037 0.201 0.000 0.631 129 A CB -0.788 18.419 19.000 0.344 0.000 0.822 129 A HN 0.386 nan 8.150 nan 0.000 0.447 130 D N -0.456 120.057 120.400 0.188 0.000 2.183 130 D HA -0.019 4.614 4.640 -0.011 0.000 0.203 130 D C 1.906 178.358 176.300 0.253 0.000 0.969 130 D CA 0.723 54.879 54.000 0.260 0.000 0.842 130 D CB -0.227 40.747 40.800 0.289 0.000 0.957 130 D HN 0.458 nan 8.370 nan 0.000 0.484 131 L N 0.015 121.328 121.223 0.150 0.000 2.093 131 L HA -0.088 4.246 4.340 -0.011 0.000 0.208 131 L C 2.405 179.155 176.870 -0.200 0.000 1.085 131 L CA 0.497 55.297 54.840 -0.068 0.000 0.755 131 L CB -0.251 41.732 42.059 -0.125 0.000 0.904 131 L HN 0.054 nan 8.230 nan 0.000 0.435 132 L N -0.554 120.489 121.223 -0.300 0.000 2.046 132 L HA -0.251 4.082 4.340 -0.011 0.000 0.208 132 L C 2.724 179.353 176.870 -0.403 0.000 1.077 132 L CA 1.138 55.668 54.840 -0.518 0.000 0.747 132 L CB -0.354 41.052 42.059 -1.088 0.000 0.896 132 L HN 0.301 nan 8.230 nan 0.000 0.432 133 Q N 0.729 120.394 119.800 -0.225 0.000 2.124 133 Q HA -0.192 4.141 4.340 -0.011 0.000 0.202 133 Q C 1.933 177.855 176.000 -0.130 0.000 0.977 133 Q CA 1.809 57.609 55.803 -0.005 0.000 0.850 133 Q CB -0.220 28.616 28.738 0.164 0.000 0.901 133 Q HN 0.728 nan 8.270 nan 0.000 0.429 134 I N -3.789 116.657 120.570 -0.206 0.000 3.226 134 I HA 0.080 4.243 4.170 -0.011 0.000 0.277 134 I C 1.580 177.536 176.117 -0.269 0.000 1.243 134 I CA 0.804 61.884 61.300 -0.368 0.000 1.459 134 I CB -0.407 37.313 38.000 -0.467 0.000 1.093 134 I HN -0.118 nan 8.210 nan 0.000 0.453 135 T N 1.264 115.685 114.554 -0.221 0.000 2.708 135 T HA -0.172 4.172 4.350 -0.011 0.000 0.266 135 T C 2.012 176.640 174.700 -0.119 0.000 1.037 135 T CA 1.989 63.986 62.100 -0.172 0.000 1.146 135 T CB -0.338 68.423 68.868 -0.178 0.000 0.865 135 T HN 0.358 nan 8.240 nan 0.000 0.435 136 V N 0.775 120.619 119.914 -0.118 0.000 2.302 136 V HA -0.094 4.020 4.120 -0.011 0.000 0.243 136 V C 2.422 178.431 176.094 -0.141 0.000 1.036 136 V CA 2.153 64.405 62.300 -0.081 0.000 1.020 136 V CB -0.605 31.195 31.823 -0.038 0.000 0.657 136 V HN 0.433 nan 8.190 nan 0.000 0.453 137 S N 0.684 116.275 115.700 -0.182 0.000 2.383 137 S HA -0.144 4.320 4.470 -0.011 0.000 0.227 137 S C 1.725 176.107 174.600 -0.364 0.000 1.026 137 S CA 1.927 59.962 58.200 -0.275 0.000 0.981 137 S CB -0.426 62.678 63.200 -0.159 0.000 0.818 137 S HN 0.813 nan 8.310 nan 0.000 0.472 138 N N 0.387 118.983 118.700 -0.172 0.000 2.184 138 N HA 0.077 4.811 4.740 -0.011 0.000 0.206 138 N C -0.414 175.223 175.510 0.213 0.000 1.151 138 N CA 0.247 53.346 53.050 0.082 0.000 0.878 138 N CB 0.180 38.642 38.487 -0.043 0.000 1.014 138 N HN -0.025 nan 8.380 nan 0.000 0.512 139 S N -0.163 115.605 115.700 0.112 0.000 3.477 139 S HA -0.225 4.238 4.470 -0.011 0.000 0.371 139 S C -0.110 174.492 174.600 0.004 0.000 0.965 139 S CA 0.712 58.964 58.200 0.087 0.000 1.239 139 S CB -2.227 61.080 63.200 0.178 0.000 0.918 139 S HN 0.503 nan 8.310 nan 0.000 0.498 140 S N 1.124 116.776 115.700 -0.081 0.000 2.457 140 S HA 0.143 4.607 4.470 -0.011 0.000 0.294 140 S C 1.530 176.036 174.600 -0.157 0.000 1.201 140 S CA -0.536 57.577 58.200 -0.144 0.000 1.112 140 S CB 0.127 63.177 63.200 -0.249 0.000 1.018 140 S HN 0.525 nan 8.310 nan 0.000 0.511 141 N N 4.446 123.063 118.700 -0.138 0.000 2.069 141 N HA -0.178 4.555 4.740 -0.011 0.000 0.191 141 N C 1.973 177.353 175.510 -0.217 0.000 1.031 141 N CA 1.597 54.557 53.050 -0.150 0.000 0.852 141 N CB -0.412 38.000 38.487 -0.125 0.000 1.018 141 N HN 0.766 nan 8.380 nan 0.000 0.423 142 A N 1.217 123.872 122.820 -0.274 0.000 1.902 142 A HA -0.004 4.310 4.320 -0.011 0.000 0.217 142 A C 2.400 179.773 177.584 -0.351 0.000 1.181 142 A CA 1.857 53.684 52.037 -0.349 0.000 0.623 142 A CB -0.748 18.010 19.000 -0.404 0.000 0.818 142 A HN 0.364 nan 8.150 nan 0.000 0.443 143 A N -0.152 122.454 122.820 -0.358 0.000 1.933 143 A HA 0.150 4.464 4.320 -0.011 0.000 0.218 143 A C 2.484 179.892 177.584 -0.294 0.000 1.175 143 A CA 2.074 53.897 52.037 -0.357 0.000 0.628 143 A CB -0.970 17.808 19.000 -0.369 0.000 0.814 143 A HN 1.071 nan 8.150 nan 0.000 0.444 144 A N -0.337 122.334 122.820 -0.249 0.000 1.933 144 A HA -0.030 4.283 4.320 -0.011 0.000 0.218 144 A C 2.162 179.582 177.584 -0.274 0.000 1.175 144 A CA 1.465 53.367 52.037 -0.226 0.000 0.628 144 A CB -0.545 18.365 19.000 -0.151 0.000 0.814 144 A HN 0.478 nan 8.150 nan 0.000 0.444 145 L N -0.828 120.241 121.223 -0.257 0.000 2.056 145 L HA -0.148 4.186 4.340 -0.011 0.000 0.207 145 L C 2.449 179.145 176.870 -0.291 0.000 1.078 145 L CA 1.213 55.901 54.840 -0.255 0.000 0.749 145 L CB -0.428 41.485 42.059 -0.244 0.000 0.901 145 L HN 0.362 nan 8.230 nan 0.000 0.433 146 I N -0.482 119.909 120.570 -0.299 0.000 2.315 146 I HA -0.291 3.873 4.170 -0.011 0.000 0.248 146 I C 2.327 178.272 176.117 -0.287 0.000 1.117 146 I CA 1.191 62.328 61.300 -0.272 0.000 1.404 146 I CB -0.106 37.728 38.000 -0.277 0.000 1.071 146 I HN 0.202 nan 8.210 nan 0.000 0.419 147 L N 0.231 121.254 121.223 -0.333 0.000 2.093 147 L HA -0.144 4.189 4.340 -0.011 0.000 0.208 147 L C 2.842 179.363 176.870 -0.580 0.000 1.085 147 L CA 1.082 55.702 54.840 -0.366 0.000 0.755 147 L CB -0.713 41.146 42.059 -0.332 0.000 0.904 147 L HN 0.217 nan 8.230 nan 0.000 0.435 148 A N 0.259 122.576 122.820 -0.839 0.000 1.908 148 A HA -0.248 4.066 4.320 -0.011 0.000 0.218 148 A C 2.278 179.468 177.584 -0.656 0.000 1.181 148 A CA 1.822 52.984 52.037 -1.457 0.000 0.627 148 A CB -0.367 18.033 19.000 -1.000 0.000 0.818 148 A HN 0.321 nan 8.150 nan 0.000 0.445 149 K N -0.914 119.262 120.400 -0.373 0.000 2.432 149 K HA 0.013 4.327 4.320 -0.011 0.000 0.196 149 K C 1.426 177.936 176.600 -0.150 0.000 1.038 149 K CA 0.527 56.701 56.287 -0.189 0.000 0.986 149 K CB 0.129 32.550 32.500 -0.131 0.000 0.782 149 K HN 0.179 nan 8.250 nan 0.000 0.485 150 K N 0.110 120.396 120.400 -0.191 0.000 2.314 150 K HA 0.048 4.362 4.320 -0.011 0.000 0.198 150 K C 1.727 178.273 176.600 -0.091 0.000 1.045 150 K CA 0.571 56.785 56.287 -0.122 0.000 0.988 150 K CB 0.405 32.832 32.500 -0.122 0.000 0.783 150 K HN -0.049 nan 8.250 nan 0.000 0.484 151 V N 0.406 120.248 119.914 -0.120 0.000 2.878 151 V HA 0.022 4.136 4.120 -0.011 0.000 0.250 151 V C 0.751 176.887 176.094 0.070 0.000 1.075 151 V CA 0.692 62.992 62.300 0.001 0.000 1.096 151 V CB 0.259 32.151 31.823 0.114 0.000 0.724 151 V HN 0.036 nan 8.190 nan 0.000 0.467 152 S N -1.482 114.257 115.700 0.066 0.000 2.667 152 S HA 0.392 4.856 4.470 -0.011 0.000 0.292 152 S C 0.617 175.242 174.600 0.041 0.000 1.126 152 S CA -0.799 57.460 58.200 0.098 0.000 0.881 152 S CB 2.382 65.711 63.200 0.215 0.000 1.132 152 S HN 0.176 nan 8.310 nan 0.000 0.492 153 K N 0.979 121.405 120.400 0.044 0.000 2.009 153 K HA -0.141 4.173 4.320 -0.011 0.000 0.210 153 K C 0.424 177.040 176.600 0.027 0.000 1.049 153 K CA 1.795 58.099 56.287 0.028 0.000 0.929 153 K CB -0.274 32.244 32.500 0.031 0.000 0.714 153 K HN 0.690 nan 8.250 nan 0.000 0.440 154 N N -2.083 116.645 118.700 0.047 0.000 3.157 154 N HA 0.019 4.752 4.740 -0.011 0.000 0.291 154 N C 0.430 175.985 175.510 0.076 0.000 1.515 154 N CA -0.307 52.771 53.050 0.047 0.000 0.807 154 N CB 0.519 39.036 38.487 0.050 0.000 1.672 154 N HN -0.094 nan 8.380 nan 0.000 0.592 155 T N -3.483 111.116 114.554 0.076 0.000 2.942 155 T HA 0.012 4.356 4.350 -0.011 0.000 0.265 155 T C 1.392 176.183 174.700 0.152 0.000 1.062 155 T CA 1.380 63.538 62.100 0.097 0.000 1.139 155 T CB -0.713 68.191 68.868 0.060 0.000 0.883 155 T HN 0.339 nan 8.240 nan 0.000 0.468 156 S N 1.829 117.623 115.700 0.158 0.000 2.356 156 S HA -0.107 4.357 4.470 -0.011 0.000 0.223 156 S C 1.812 176.540 174.600 0.214 0.000 1.032 156 S CA 1.386 59.726 58.200 0.234 0.000 1.005 156 S CB -0.561 62.758 63.200 0.199 0.000 0.867 156 S HN 0.565 nan 8.310 nan 0.000 0.449 157 D N 0.590 121.080 120.400 0.150 0.000 2.144 157 D HA -0.064 4.570 4.640 -0.011 0.000 0.199 157 D C 1.567 177.928 176.300 0.102 0.000 0.984 157 D CA 0.714 54.782 54.000 0.114 0.000 0.834 157 D CB -0.360 40.495 40.800 0.091 0.000 0.955 157 D HN 0.331 nan 8.370 nan 0.000 0.465 158 F N 1.454 121.393 119.950 -0.019 0.000 2.102 158 F HA -0.211 4.309 4.527 -0.011 0.000 0.298 158 F C 2.220 177.956 175.800 -0.107 0.000 1.105 158 F CA 0.985 58.943 58.000 -0.071 0.000 1.239 158 F CB -0.253 38.693 39.000 -0.090 0.000 0.991 158 F HN -0.210 nan 8.300 nan 0.000 0.474 159 V N 0.146 120.015 119.914 -0.076 0.000 2.515 159 V HA -0.271 3.843 4.120 -0.011 0.000 0.250 159 V C 2.050 178.027 176.094 -0.194 0.000 1.058 159 V CA 1.939 64.067 62.300 -0.287 0.000 1.064 159 V CB -0.764 30.713 31.823 -0.576 0.000 0.675 159 V HN 0.268 nan 8.190 nan 0.000 0.461 160 D N 0.092 120.502 120.400 0.017 0.000 2.123 160 D HA -0.172 4.461 4.640 -0.011 0.000 0.196 160 D C 2.010 178.277 176.300 -0.055 0.000 0.992 160 D CA 1.197 55.244 54.000 0.077 0.000 0.833 160 D CB -0.226 40.635 40.800 0.103 0.000 0.954 160 D HN 0.338 nan 8.370 nan 0.000 0.455 161 L N 0.360 121.476 121.223 -0.178 0.000 2.046 161 L HA -0.124 4.210 4.340 -0.011 0.000 0.208 161 L C 2.372 179.044 176.870 -0.329 0.000 1.077 161 L CA 1.348 56.027 54.840 -0.269 0.000 0.747 161 L CB -0.372 41.445 42.059 -0.404 0.000 0.896 161 L HN -0.014 nan 8.230 nan 0.000 0.432 162 M N -0.860 118.461 119.600 -0.466 0.000 2.080 162 M HA -0.249 4.225 4.480 -0.011 0.000 0.260 162 M C 1.955 178.215 176.300 -0.068 0.000 1.068 162 M CA 1.886 56.936 55.300 -0.417 0.000 1.109 162 M CB -0.611 31.594 32.600 -0.657 0.000 1.342 162 M HN 0.298 nan 8.290 nan 0.000 0.405 163 N N 0.269 118.981 118.700 0.020 0.000 2.216 163 N HA -0.089 4.644 4.740 -0.011 0.000 0.183 163 N C 1.338 176.895 175.510 0.078 0.000 1.017 163 N CA 1.099 54.229 53.050 0.134 0.000 0.861 163 N CB -0.607 37.976 38.487 0.161 0.000 0.986 163 N HN 0.387 nan 8.380 nan 0.000 0.428 164 N N 1.454 120.165 118.700 0.019 0.000 2.120 164 N HA -0.158 4.576 4.740 -0.011 0.000 0.188 164 N C 1.726 177.228 175.510 -0.014 0.000 1.024 164 N CA 0.937 53.987 53.050 0.001 0.000 0.852 164 N CB -0.296 38.177 38.487 -0.024 0.000 1.003 164 N HN 0.246 nan 8.380 nan 0.000 0.424 165 K N 1.460 121.835 120.400 -0.043 0.000 2.057 165 K HA 0.048 4.362 4.320 -0.011 0.000 0.207 165 K C 1.845 178.452 176.600 0.013 0.000 1.049 165 K CA 1.360 57.626 56.287 -0.035 0.000 0.931 165 K CB -0.641 31.820 32.500 -0.065 0.000 0.714 165 K HN 0.090 nan 8.250 nan 0.000 0.440 166 A N 0.849 123.713 122.820 0.073 0.000 1.892 166 A HA -0.259 4.055 4.320 -0.011 0.000 0.218 166 A C 2.152 179.765 177.584 0.047 0.000 1.188 166 A CA 2.257 54.355 52.037 0.103 0.000 0.631 166 A CB -0.644 18.462 19.000 0.177 0.000 0.822 166 A HN 0.415 nan 8.150 nan 0.000 0.447 167 K N -0.780 119.646 120.400 0.043 0.000 2.026 167 K HA -0.021 4.292 4.320 -0.011 0.000 0.208 167 K C 2.307 178.910 176.600 0.005 0.000 1.048 167 K CA 1.108 57.411 56.287 0.027 0.000 0.929 167 K CB -0.326 32.193 32.500 0.031 0.000 0.713 167 K HN 0.438 nan 8.250 nan 0.000 0.439 168 A N 1.363 124.177 122.820 -0.009 0.000 1.940 168 A HA -0.163 4.151 4.320 -0.011 0.000 0.219 168 A C 2.028 179.580 177.584 -0.054 0.000 1.176 168 A CA 1.854 53.875 52.037 -0.026 0.000 0.631 168 A CB -0.748 18.233 19.000 -0.032 0.000 0.814 168 A HN 0.520 nan 8.150 nan 0.000 0.446 169 I N -5.171 115.340 120.570 -0.099 0.000 3.860 169 I HA 0.497 4.660 4.170 -0.011 0.000 0.319 169 I C 1.146 177.231 176.117 -0.054 0.000 1.279 169 I CA 0.630 61.807 61.300 -0.205 0.000 1.220 169 I CB 0.135 37.783 38.000 -0.587 0.000 1.027 169 I HN 0.384 nan 8.210 nan 0.000 0.428 170 G N 2.067 110.861 108.800 -0.009 0.000 2.141 170 G HA2 -0.210 3.743 3.960 -0.011 0.000 0.195 170 G HA3 -0.210 3.743 3.960 -0.011 0.000 0.195 170 G C 0.104 175.029 174.900 0.041 0.000 1.012 170 G CA -0.151 44.968 45.100 0.032 0.000 0.696 170 G HN 0.347 nan 8.290 nan 0.000 0.508 171 M N 0.731 120.351 119.600 0.033 0.000 3.442 171 M HA 0.202 4.676 4.480 -0.011 0.000 0.232 171 M C 1.729 178.051 176.300 0.037 0.000 1.508 171 M CA 0.226 55.552 55.300 0.044 0.000 1.647 171 M CB -0.017 32.617 32.600 0.056 0.000 1.126 171 M HN 0.216 nan 8.290 nan 0.000 0.557 172 K N 0.594 121.014 120.400 0.034 0.000 2.103 172 K HA -0.095 4.219 4.320 -0.011 0.000 0.207 172 K C 0.893 177.504 176.600 0.019 0.000 1.048 172 K CA 0.997 57.299 56.287 0.026 0.000 0.930 172 K CB 0.061 32.575 32.500 0.023 0.000 0.716 172 K HN 0.505 nan 8.250 nan 0.000 0.444 173 N N 0.854 119.565 118.700 0.019 0.000 2.327 173 N HA 0.035 4.768 4.740 -0.011 0.000 0.231 173 N C -0.801 174.705 175.510 -0.007 0.000 1.130 173 N CA 0.334 53.389 53.050 0.009 0.000 0.845 173 N CB 0.936 39.431 38.487 0.014 0.000 1.073 173 N HN 0.011 nan 8.380 nan 0.000 0.496 174 T N -0.336 114.207 114.554 -0.018 0.000 2.855 174 T HA 0.299 4.643 4.350 -0.011 0.000 0.281 174 T C -0.998 173.649 174.700 -0.089 0.000 1.007 174 T CA -0.316 61.718 62.100 -0.110 0.000 1.009 174 T CB 1.976 70.760 68.868 -0.140 0.000 0.983 174 T HN 0.234 nan 8.240 nan 0.000 0.455 175 H N 1.348 120.213 119.070 -0.342 0.000 3.042 175 H HA 0.538 5.088 4.556 -0.010 0.000 0.345 175 H C -1.843 173.276 175.328 -0.348 0.000 1.052 175 H CA -0.707 55.194 56.048 -0.245 0.000 1.311 175 H CB 0.516 30.231 29.762 -0.079 0.000 1.810 175 H HN 0.435 nan 8.280 nan 0.000 0.505 176 F N 3.875 123.525 119.950 -0.500 0.000 2.470 176 F HA 0.359 4.879 4.527 -0.011 0.000 0.329 176 F C 1.000 176.388 175.800 -0.686 0.000 1.072 176 F CA -0.279 57.459 58.000 -0.436 0.000 0.989 176 F CB 1.944 40.762 39.000 -0.303 0.000 1.193 176 F HN 0.460 nan 8.300 nan 0.000 0.481 177 V N -1.364 118.391 119.914 -0.266 0.000 3.382 177 V HA 0.446 4.560 4.120 -0.011 0.000 0.296 177 V C -0.761 175.160 176.094 -0.289 0.000 1.529 177 V CA 0.075 62.175 62.300 -0.334 0.000 1.048 177 V CB -0.545 31.272 31.823 -0.011 0.000 0.878 177 V HN 0.894 nan 8.190 nan 0.000 0.442 178 N N -1.554 117.031 118.700 -0.191 0.000 3.356 178 N HA 0.469 5.202 4.740 -0.011 0.000 0.246 178 N C -3.152 172.326 175.510 -0.054 0.000 1.480 178 N CA -0.624 52.363 53.050 -0.106 0.000 0.877 178 N CB 0.615 39.080 38.487 -0.037 0.000 1.431 178 N HN -0.158 nan 8.380 nan 0.000 0.500 179 P HA 0.115 nan 4.420 nan 0.000 0.245 179 P C 0.612 177.905 177.300 -0.012 0.000 1.203 179 P CA 1.044 64.160 63.100 0.025 0.000 0.792 179 P CB 0.258 31.980 31.700 0.038 0.000 0.997 180 T N -5.747 108.797 114.554 -0.017 0.000 3.018 180 T HA 0.371 4.715 4.350 -0.011 0.000 0.246 180 T C 1.606 176.307 174.700 0.002 0.000 1.026 180 T CA 0.920 63.005 62.100 -0.024 0.000 1.081 180 T CB -0.476 68.363 68.868 -0.048 0.000 0.970 180 T HN 0.126 nan 8.240 nan 0.000 0.475 181 G N 1.493 110.302 108.800 0.015 0.000 2.176 181 G HA2 0.029 3.983 3.960 -0.011 0.000 0.232 181 G HA3 0.029 3.983 3.960 -0.011 0.000 0.232 181 G C 0.401 175.285 174.900 -0.026 0.000 0.986 181 G CA 0.020 45.133 45.100 0.022 0.000 0.643 181 G HN 1.160 nan 8.290 nan 0.000 0.522 182 A N 0.010 122.810 122.820 -0.033 0.000 2.327 182 A HA 0.648 4.962 4.320 -0.011 0.000 0.255 182 A C 0.446 178.004 177.584 -0.044 0.000 1.099 182 A CA 0.274 52.281 52.037 -0.050 0.000 0.801 182 A CB 0.229 19.203 19.000 -0.045 0.000 1.062 182 A HN 0.487 nan 8.150 nan 0.000 0.496 183 E N 0.931 121.099 120.200 -0.053 0.000 2.376 183 E HA 0.044 4.388 4.350 -0.011 0.000 0.266 183 E C 0.725 177.315 176.600 -0.016 0.000 1.009 183 E CA -0.113 56.264 56.400 -0.040 0.000 0.902 183 E CB 0.321 29.991 29.700 -0.050 0.000 0.972 183 E HN 0.561 nan 8.360 nan 0.000 0.439 184 N N 1.444 120.144 118.700 0.000 0.000 2.132 184 N HA -0.206 4.527 4.740 -0.011 0.000 0.191 184 N C 1.364 176.883 175.510 0.016 0.000 1.015 184 N CA 1.698 54.760 53.050 0.019 0.000 0.864 184 N CB -0.281 38.231 38.487 0.041 0.000 1.006 184 N HN 0.522 nan 8.380 nan 0.000 0.430 185 S N 0.203 115.906 115.700 0.004 0.000 2.447 185 S HA 0.008 4.472 4.470 -0.011 0.000 0.233 185 S C 1.724 176.326 174.600 0.003 0.000 1.006 185 S CA 0.466 58.667 58.200 0.001 0.000 0.957 185 S CB -0.087 63.109 63.200 -0.006 0.000 0.773 185 S HN 0.280 nan 8.310 nan 0.000 0.507 186 R N 0.763 121.263 120.500 -0.001 0.000 2.148 186 R HA 0.219 4.552 4.340 -0.011 0.000 0.223 186 R C 1.857 178.172 176.300 0.025 0.000 1.088 186 R CA 0.677 56.778 56.100 0.002 0.000 0.985 186 R CB -0.518 29.773 30.300 -0.016 0.000 0.880 186 R HN 0.447 nan 8.270 nan 0.000 0.451 187 L N 0.611 121.857 121.223 0.038 0.000 2.551 187 L HA -0.050 4.284 4.340 -0.011 0.000 0.228 187 L C 0.926 177.876 176.870 0.133 0.000 1.153 187 L CA 0.471 55.365 54.840 0.090 0.000 0.851 187 L CB -0.310 41.797 42.059 0.081 0.000 0.959 187 L HN 0.215 nan 8.230 nan 0.000 0.451 188 R N -0.234 120.298 120.500 0.054 0.000 3.682 188 R HA -0.321 4.012 4.340 -0.011 0.000 0.519 188 R C 1.694 177.943 176.300 -0.086 0.000 0.241 188 R CA 1.853 57.949 56.100 -0.008 0.000 1.619 188 R CB -1.671 28.624 30.300 -0.008 0.000 0.923 188 R HN 0.372 nan 8.270 nan 0.000 0.598 189 S N 0.390 115.937 115.700 -0.255 0.000 2.469 189 S HA -0.072 4.392 4.470 -0.011 0.000 0.238 189 S C 1.572 175.889 174.600 -0.473 0.000 0.998 189 S CA 1.606 59.560 58.200 -0.410 0.000 0.957 189 S CB -0.204 62.632 63.200 -0.606 0.000 0.764 189 S HN 0.401 nan 8.310 nan 0.000 0.514 190 F N 2.111 122.048 119.950 -0.021 0.000 2.797 190 F HA 0.493 5.014 4.527 -0.010 0.000 0.302 190 F C 1.460 177.250 175.800 -0.018 0.000 1.130 190 F CA -0.717 57.266 58.000 -0.027 0.000 1.387 190 F CB -0.738 38.234 39.000 -0.047 0.000 1.107 190 F HN 0.155 nan 8.300 nan 0.000 0.577 191 A N 2.562 125.441 122.820 0.098 0.000 2.498 191 A HA 0.286 4.600 4.320 -0.011 0.000 0.239 191 A C -2.078 175.556 177.584 0.084 0.000 1.068 191 A CA -1.082 51.003 52.037 0.080 0.000 0.766 191 A CB -0.567 18.466 19.000 0.055 0.000 1.003 191 A HN -0.038 nan 8.150 nan 0.000 0.497 192 P HA 0.134 nan 4.420 nan 0.000 0.275 192 P C 0.733 178.119 177.300 0.142 0.000 1.227 192 P CA -0.067 63.109 63.100 0.128 0.000 0.781 192 P CB 0.814 32.610 31.700 0.160 0.000 0.906 193 T N 2.527 117.141 114.554 0.102 0.000 2.635 193 T HA -0.178 4.166 4.350 -0.011 0.000 0.267 193 T C 1.423 176.159 174.700 0.060 0.000 1.040 193 T CA 1.725 63.863 62.100 0.063 0.000 1.156 193 T CB -0.367 68.522 68.868 0.036 0.000 0.863 193 T HN 0.542 nan 8.240 nan 0.000 0.430 194 K N -0.132 120.311 120.400 0.071 0.000 2.504 194 K HA -0.008 4.306 4.320 -0.011 0.000 0.195 194 K C 0.819 177.298 176.600 -0.202 0.000 1.036 194 K CA 0.888 57.130 56.287 -0.076 0.000 0.984 194 K CB -0.000 32.409 32.500 -0.151 0.000 0.788 194 K HN 0.497 nan 8.250 nan 0.000 0.488 195 Y N 0.190 120.510 120.300 0.033 0.000 2.527 195 Y HA 0.166 4.710 4.550 -0.010 0.000 0.247 195 Y C 1.758 177.677 175.900 0.032 0.000 1.138 195 Y CA -0.546 57.580 58.100 0.043 0.000 1.228 195 Y CB 0.528 39.014 38.460 0.044 0.000 1.252 195 Y HN -0.138 nan 8.280 nan 0.000 0.531 196 K N 0.710 121.192 120.400 0.137 0.000 2.189 196 K HA -0.245 4.069 4.320 -0.011 0.000 0.207 196 K C 0.916 177.556 176.600 0.066 0.000 1.046 196 K CA 2.101 58.439 56.287 0.085 0.000 0.928 196 K CB -0.008 32.516 32.500 0.041 0.000 0.720 196 K HN 0.265 nan 8.250 nan 0.000 0.458 197 D N 0.286 120.721 120.400 0.057 0.000 2.348 197 D HA -0.026 4.608 4.640 -0.011 0.000 0.211 197 D C -0.051 176.281 176.300 0.054 0.000 0.998 197 D CA 0.557 54.580 54.000 0.038 0.000 0.873 197 D CB 0.262 41.071 40.800 0.015 0.000 0.925 197 D HN 0.383 nan 8.370 nan 0.000 0.524 198 Q N 0.610 120.470 119.800 0.100 0.000 2.256 198 Q HA 0.156 4.490 4.340 -0.011 0.000 0.254 198 Q C 0.679 176.731 176.000 0.086 0.000 0.916 198 Q CA -0.204 55.669 55.803 0.115 0.000 0.932 198 Q CB 1.735 30.604 28.738 0.219 0.000 1.207 198 Q HN -0.116 nan 8.270 nan 0.000 0.426 199 E N 1.651 121.879 120.200 0.047 0.000 2.162 199 E HA 0.073 4.417 4.350 -0.011 0.000 0.193 199 E C -0.064 176.535 176.600 -0.001 0.000 0.953 199 E CA 0.744 57.153 56.400 0.015 0.000 0.849 199 E CB 0.578 30.272 29.700 -0.010 0.000 0.810 199 E HN 0.451 nan 8.360 nan 0.000 0.470 200 R N 0.567 121.065 120.500 -0.003 0.000 2.604 200 R HA 0.474 4.808 4.340 -0.011 0.000 0.287 200 R C -0.279 176.007 176.300 -0.023 0.000 0.970 200 R CA -0.312 55.763 56.100 -0.041 0.000 0.946 200 R CB 1.518 31.771 30.300 -0.078 0.000 1.127 200 R HN -0.140 nan 8.270 nan 0.000 0.473 201 T N 1.078 115.595 114.554 -0.061 0.000 2.922 201 T HA 0.461 4.805 4.350 -0.011 0.000 0.285 201 T C -0.296 174.329 174.700 -0.126 0.000 1.005 201 T CA -0.552 61.498 62.100 -0.084 0.000 1.061 201 T CB 1.458 70.301 68.868 -0.043 0.000 1.007 201 T HN 0.164 nan 8.240 nan 0.000 0.502 202 V N 1.271 121.090 119.914 -0.158 0.000 2.808 202 V HA 0.787 4.901 4.120 -0.011 0.000 0.308 202 V C -0.041 175.960 176.094 -0.154 0.000 1.099 202 V CA -0.610 61.614 62.300 -0.126 0.000 0.920 202 V CB 2.315 34.099 31.823 -0.064 0.000 1.014 202 V HN 1.056 nan 8.190 nan 0.000 0.425 203 T N 1.708 116.212 114.554 -0.082 0.000 2.648 203 T HA 0.770 5.114 4.350 -0.011 0.000 0.304 203 T C -0.975 173.753 174.700 0.047 0.000 1.312 203 T CA 0.370 62.452 62.100 -0.031 0.000 1.023 203 T CB 2.127 70.991 68.868 -0.007 0.000 1.612 203 T HN 1.100 nan 8.240 nan 0.000 0.487 204 T N -1.072 113.530 114.554 0.080 0.000 2.896 204 T HA 0.741 5.084 4.350 -0.011 0.000 0.297 204 T C 1.324 176.088 174.700 0.107 0.000 1.108 204 T CA 0.003 62.154 62.100 0.086 0.000 1.004 204 T CB 1.265 70.169 68.868 0.059 0.000 1.159 204 T HN 0.757 nan 8.240 nan 0.000 0.499 205 A N 1.137 124.005 122.820 0.080 0.000 1.908 205 A HA -0.071 4.242 4.320 -0.011 0.000 0.218 205 A C 2.366 180.012 177.584 0.104 0.000 1.181 205 A CA 1.818 53.913 52.037 0.097 0.000 0.627 205 A CB -0.879 18.160 19.000 0.066 0.000 0.818 205 A HN 0.918 nan 8.150 nan 0.000 0.445 206 R N -0.375 120.165 120.500 0.067 0.000 2.091 206 R HA -0.188 4.146 4.340 -0.011 0.000 0.238 206 R C 1.409 177.755 176.300 0.077 0.000 1.136 206 R CA 1.995 58.127 56.100 0.053 0.000 0.959 206 R CB -0.427 29.890 30.300 0.029 0.000 0.856 206 R HN 0.471 nan 8.270 nan 0.000 0.437 207 D N -0.405 120.058 120.400 0.106 0.000 2.097 207 D HA -0.180 4.454 4.640 -0.011 0.000 0.195 207 D C 1.669 178.051 176.300 0.137 0.000 0.989 207 D CA 1.251 55.321 54.000 0.117 0.000 0.827 207 D CB -0.470 40.406 40.800 0.127 0.000 0.966 207 D HN 0.249 nan 8.370 nan 0.000 0.456 208 Y N 1.085 121.413 120.300 0.047 0.000 2.333 208 Y HA -0.062 4.482 4.550 -0.011 0.000 0.290 208 Y C 2.332 178.248 175.900 0.027 0.000 1.144 208 Y CA 0.769 58.902 58.100 0.054 0.000 1.228 208 Y CB -0.459 38.045 38.460 0.073 0.000 0.985 208 Y HN -0.063 nan 8.280 nan 0.000 0.542 209 A N -0.217 122.671 122.820 0.114 0.000 1.930 209 A HA -0.146 4.168 4.320 -0.011 0.000 0.217 209 A C 2.252 179.813 177.584 -0.039 0.000 1.175 209 A CA 1.612 53.661 52.037 0.021 0.000 0.627 209 A CB -0.900 18.104 19.000 0.006 0.000 0.815 209 A HN 0.454 nan 8.150 nan 0.000 0.443 210 I N -0.869 119.697 120.570 -0.006 0.000 2.252 210 I HA -0.213 3.951 4.170 -0.011 0.000 0.245 210 I C 2.417 178.571 176.117 0.062 0.000 1.102 210 I CA 1.060 62.384 61.300 0.040 0.000 1.385 210 I CB -0.282 37.773 38.000 0.091 0.000 1.064 210 I HN 0.386 nan 8.210 nan 0.000 0.414 211 L N 1.101 122.277 121.223 -0.078 0.000 1.989 211 L HA -0.279 4.054 4.340 -0.011 0.000 0.211 211 L C 1.972 178.705 176.870 -0.230 0.000 1.071 211 L CA 2.085 56.791 54.840 -0.222 0.000 0.749 211 L CB -0.863 40.913 42.059 -0.471 0.000 0.890 211 L HN 0.191 nan 8.230 nan 0.000 0.431 212 D N -0.336 119.953 120.400 -0.184 0.000 2.133 212 D HA -0.255 4.379 4.640 -0.011 0.000 0.192 212 D C 2.316 178.534 176.300 -0.137 0.000 1.001 212 D CA 1.953 55.867 54.000 -0.142 0.000 0.844 212 D CB -0.411 40.338 40.800 -0.085 0.000 0.944 212 D HN 0.397 nan 8.370 nan 0.000 0.447 213 L N 0.026 121.170 121.223 -0.131 0.000 2.079 213 L HA -0.194 4.140 4.340 -0.011 0.000 0.210 213 L C 2.505 179.273 176.870 -0.169 0.000 1.081 213 L CA 1.152 55.889 54.840 -0.173 0.000 0.752 213 L CB -0.401 41.470 42.059 -0.313 0.000 0.896 213 L HN 0.240 nan 8.230 nan 0.000 0.433 214 H N -1.201 117.808 119.070 -0.102 0.000 2.343 214 H HA -0.045 4.505 4.556 -0.010 0.000 0.303 214 H C 2.442 177.638 175.328 -0.220 0.000 1.068 214 H CA 1.444 57.430 56.048 -0.103 0.000 1.359 214 H CB 0.106 29.801 29.762 -0.111 0.000 1.402 214 H HN 0.122 nan 8.280 nan 0.000 0.515 215 V N 1.642 121.354 119.914 -0.337 0.000 2.332 215 V HA -0.231 3.882 4.120 -0.011 0.000 0.248 215 V C 2.603 178.644 176.094 -0.089 0.000 1.055 215 V CA 1.228 63.334 62.300 -0.323 0.000 1.038 215 V CB -0.393 31.228 31.823 -0.337 0.000 0.651 215 V HN 0.318 nan 8.190 nan 0.000 0.450 216 I N 0.052 120.571 120.570 -0.085 0.000 2.394 216 I HA -0.147 4.017 4.170 -0.011 0.000 0.251 216 I C 2.355 178.461 176.117 -0.018 0.000 1.136 216 I CA 1.664 62.938 61.300 -0.044 0.000 1.425 216 I CB -0.814 37.151 38.000 -0.058 0.000 1.079 216 I HN 0.369 nan 8.210 nan 0.000 0.425 217 K N 1.370 121.757 120.400 -0.021 0.000 2.099 217 K HA -0.051 4.263 4.320 -0.011 0.000 0.203 217 K C 1.805 178.430 176.600 0.041 0.000 1.047 217 K CA 1.340 57.627 56.287 0.000 0.000 0.963 217 K CB 0.004 32.489 32.500 -0.026 0.000 0.759 217 K HN 0.238 nan 8.250 nan 0.000 0.451 218 E N -0.576 119.677 120.200 0.088 0.000 2.340 218 E HA 0.033 4.377 4.350 -0.011 0.000 0.194 218 E C -0.200 176.495 176.600 0.157 0.000 0.996 218 E CA 0.997 57.484 56.400 0.144 0.000 0.869 218 E CB 0.663 30.513 29.700 0.249 0.000 0.835 218 E HN 0.390 nan 8.360 nan 0.000 0.493 219 T N -1.398 113.252 114.554 0.161 0.000 3.585 219 T HA 0.207 4.550 4.350 -0.011 0.000 0.252 219 T C -2.291 172.473 174.700 0.106 0.000 1.382 219 T CA -1.588 60.605 62.100 0.155 0.000 1.584 219 T CB 0.825 69.839 68.868 0.242 0.000 0.892 219 T HN -0.169 nan 8.240 nan 0.000 0.671 220 P HA -0.078 nan 4.420 nan 0.000 0.225 220 P C 1.276 178.602 177.300 0.043 0.000 1.148 220 P CA 0.737 63.862 63.100 0.041 0.000 0.779 220 P CB 0.305 32.019 31.700 0.023 0.000 0.780 221 K N 0.795 121.235 120.400 0.066 0.000 2.280 221 K HA -0.076 4.238 4.320 -0.011 0.000 0.202 221 K C 1.975 178.646 176.600 0.118 0.000 1.047 221 K CA 0.682 57.006 56.287 0.061 0.000 0.942 221 K CB -1.359 31.200 32.500 0.097 0.000 0.739 221 K HN 0.105 nan 8.250 nan 0.000 0.457 222 I N 0.321 120.997 120.570 0.176 0.000 2.454 222 I HA -0.216 3.948 4.170 -0.011 0.000 0.254 222 I C 1.321 177.547 176.117 0.182 0.000 1.156 222 I CA 0.869 62.331 61.300 0.270 0.000 1.433 222 I CB 0.067 38.176 38.000 0.181 0.000 1.082 222 I HN 0.194 nan 8.210 nan 0.000 0.432 223 L N 0.268 121.532 121.223 0.069 0.000 2.187 223 L HA -0.253 4.081 4.340 -0.011 0.000 0.213 223 L C 1.895 178.744 176.870 -0.035 0.000 1.100 223 L CA 1.122 55.971 54.840 0.016 0.000 0.765 223 L CB -0.882 41.172 42.059 -0.008 0.000 0.904 223 L HN 0.268 nan 8.230 nan 0.000 0.437 224 D N -0.253 120.067 120.400 -0.133 0.000 2.224 224 D HA -0.114 4.520 4.640 -0.011 0.000 0.205 224 D C 2.036 178.151 176.300 -0.308 0.000 0.965 224 D CA 1.239 55.075 54.000 -0.273 0.000 0.852 224 D CB 0.007 40.533 40.800 -0.457 0.000 0.947 224 D HN 0.301 nan 8.370 nan 0.000 0.494 225 F N 0.775 120.717 119.950 -0.014 0.000 2.219 225 F HA -0.041 4.481 4.527 -0.008 0.000 0.294 225 F C 2.701 178.480 175.800 -0.035 0.000 1.086 225 F CA 1.081 59.068 58.000 -0.022 0.000 1.330 225 F CB -0.944 38.044 39.000 -0.019 0.000 1.047 225 F HN -0.071 nan 8.300 nan 0.000 0.495 226 T N -0.965 113.676 114.554 0.145 0.000 2.985 226 T HA -0.127 4.217 4.350 -0.011 0.000 0.266 226 T C 1.712 176.420 174.700 0.013 0.000 1.076 226 T CA 0.954 63.091 62.100 0.062 0.000 1.135 226 T CB -0.540 68.359 68.868 0.052 0.000 0.890 226 T HN 0.410 nan 8.240 nan 0.000 0.480 227 K N 0.631 121.033 120.400 0.003 0.000 2.504 227 K HA 0.044 4.358 4.320 -0.011 0.000 0.195 227 K C 0.542 177.135 176.600 -0.011 0.000 1.036 227 K CA 0.132 56.412 56.287 -0.012 0.000 0.984 227 K CB -0.028 32.457 32.500 -0.024 0.000 0.788 227 K HN 0.196 nan 8.250 nan 0.000 0.488 228 Q N 1.504 121.300 119.800 -0.007 0.000 2.286 228 Q HA 0.082 4.416 4.340 -0.011 0.000 0.267 228 Q C 0.948 176.942 176.000 -0.009 0.000 1.028 228 Q CA 0.210 56.008 55.803 -0.009 0.000 0.901 228 Q CB 1.309 30.049 28.738 0.003 0.000 1.183 228 Q HN 0.340 nan 8.270 nan 0.000 0.392 229 L N 0.562 121.785 121.223 0.001 0.000 2.341 229 L HA 0.149 4.483 4.340 -0.011 0.000 0.214 229 L C 0.666 177.531 176.870 -0.009 0.000 1.115 229 L CA 0.521 55.375 54.840 0.024 0.000 0.820 229 L CB 0.267 42.364 42.059 0.064 0.000 0.944 229 L HN 0.582 nan 8.230 nan 0.000 0.452 230 A N 0.454 123.235 122.820 -0.066 0.000 3.068 230 A HA 0.390 4.704 4.320 -0.011 0.000 0.269 230 A C -2.724 174.768 177.584 -0.152 0.000 1.259 230 A CA -0.632 51.271 52.037 -0.222 0.000 0.938 230 A CB -0.106 18.690 19.000 -0.341 0.000 1.433 230 A HN -0.142 nan 8.150 nan 0.000 0.664 231 P HA 0.477 nan 4.420 nan 0.000 0.284 231 P C -0.370 176.979 177.300 0.082 0.000 1.253 231 P CA 0.229 63.349 63.100 0.033 0.000 0.800 231 P CB 1.532 33.280 31.700 0.079 0.000 0.961 232 T N 1.450 116.036 114.554 0.052 0.000 2.794 232 T HA 0.542 4.885 4.350 -0.011 0.000 0.280 232 T C -0.245 174.509 174.700 0.090 0.000 0.987 232 T CA -0.168 61.965 62.100 0.055 0.000 0.993 232 T CB 0.956 69.817 68.868 -0.011 0.000 0.939 232 T HN 0.485 nan 8.240 nan 0.000 0.449 233 T N 2.160 116.818 114.554 0.173 0.000 3.097 233 T HA 0.280 4.624 4.350 -0.011 0.000 0.332 233 T C -0.640 174.148 174.700 0.146 0.000 1.269 233 T CA -0.571 61.574 62.100 0.075 0.000 1.076 233 T CB 0.463 69.397 68.868 0.110 0.000 1.209 233 T HN 0.867 nan 8.240 nan 0.000 0.474 234 H N 2.654 121.624 119.070 -0.166 0.000 2.626 234 H HA -0.264 4.285 4.556 -0.011 0.000 0.317 234 H C 1.176 176.539 175.328 0.058 0.000 1.140 234 H CA 0.977 56.973 56.048 -0.086 0.000 1.134 234 H CB -1.696 27.995 29.762 -0.118 0.000 1.486 234 H HN 1.580 nan 8.280 nan 0.000 0.417 235 A N -1.890 120.972 122.820 0.069 0.000 3.021 235 A HA -0.203 4.111 4.320 -0.011 0.000 0.257 235 A C 0.455 178.074 177.584 0.057 0.000 1.277 235 A CA 1.015 53.085 52.037 0.056 0.000 1.012 235 A CB -1.498 17.543 19.000 0.069 0.000 1.147 235 A HN 0.375 nan 8.150 nan 0.000 0.861 236 V N 0.018 119.966 119.914 0.057 0.000 2.735 236 V HA 0.707 4.821 4.120 -0.011 0.000 0.310 236 V C 0.284 176.209 176.094 -0.281 0.000 1.061 236 V CA -0.060 62.170 62.300 -0.116 0.000 0.913 236 V CB 2.090 33.804 31.823 -0.181 0.000 1.005 236 V HN 0.458 nan 8.190 nan 0.000 0.428 237 T N 3.557 117.897 114.554 -0.357 0.000 2.771 237 T HA 0.514 4.858 4.350 -0.011 0.000 0.281 237 T C -0.904 173.438 174.700 -0.596 0.000 0.982 237 T CA -0.048 61.825 62.100 -0.379 0.000 0.978 237 T CB 0.422 69.110 68.868 -0.300 0.000 0.930 237 T HN 0.459 nan 8.240 nan 0.000 0.447 238 Y N 2.767 122.947 120.300 -0.200 0.000 2.751 238 Y HA 0.313 4.855 4.550 -0.012 0.000 0.333 238 Y C 0.028 175.794 175.900 -0.222 0.000 1.122 238 Y CA -1.169 56.858 58.100 -0.122 0.000 1.367 238 Y CB -0.465 37.961 38.460 -0.056 0.000 1.242 238 Y HN 0.599 nan 8.280 nan 0.000 0.505 239 Y N 0.740 121.103 120.300 0.105 0.000 2.802 239 Y HA -0.074 4.468 4.550 -0.013 0.000 0.333 239 Y C 1.405 177.337 175.900 0.053 0.000 1.244 239 Y CA 0.314 58.476 58.100 0.103 0.000 1.558 239 Y CB 0.168 38.710 38.460 0.137 0.000 1.233 239 Y HN 0.402 nan 8.280 nan 0.000 0.547 240 T N 4.488 119.103 114.554 0.102 0.000 2.937 240 T HA 0.023 4.367 4.350 -0.011 0.000 0.316 240 T C 0.524 175.184 174.700 -0.067 0.000 1.079 240 T CA -0.274 61.763 62.100 -0.104 0.000 1.131 240 T CB 0.078 68.924 68.868 -0.037 0.000 1.000 240 T HN 0.522 nan 8.240 nan 0.000 0.549 241 F N 1.912 121.803 119.950 -0.097 0.000 2.639 241 F HA 0.419 4.941 4.527 -0.010 0.000 0.302 241 F C 0.894 176.218 175.800 -0.794 0.000 1.097 241 F CA -1.189 56.485 58.000 -0.543 0.000 1.294 241 F CB -0.365 38.448 39.000 -0.313 0.000 1.027 241 F HN 0.333 nan 8.300 nan 0.000 0.550 242 N N 1.432 119.933 118.700 -0.332 0.000 2.663 242 N HA 0.057 4.791 4.740 -0.011 0.000 0.250 242 N C 0.225 175.688 175.510 -0.079 0.000 1.129 242 N CA -0.420 52.517 53.050 -0.189 0.000 0.995 242 N CB -0.285 38.146 38.487 -0.094 0.000 1.324 242 N HN 0.075 nan 8.380 nan 0.000 0.512 243 F N 0.529 120.559 119.950 0.134 0.000 2.502 243 F HA 0.049 4.568 4.527 -0.014 0.000 0.298 243 F C 2.177 178.019 175.800 0.071 0.000 1.111 243 F CA 0.251 58.311 58.000 0.100 0.000 1.445 243 F CB -0.325 38.731 39.000 0.094 0.000 1.081 243 F HN 0.378 nan 8.300 nan 0.000 0.558 244 S N -0.007 115.808 115.700 0.191 0.000 2.561 244 S HA 0.084 4.548 4.470 -0.011 0.000 0.225 244 S C 0.951 175.591 174.600 0.066 0.000 0.977 244 S CA -0.027 58.242 58.200 0.115 0.000 0.926 244 S CB -0.394 62.847 63.200 0.070 0.000 0.769 244 S HN 0.112 nan 8.310 nan 0.000 0.533 245 L N 2.372 123.633 121.223 0.064 0.000 2.485 245 L HA 0.067 4.401 4.340 -0.011 0.000 0.275 245 L C 0.761 177.655 176.870 0.040 0.000 1.207 245 L CA -0.286 54.574 54.840 0.034 0.000 0.855 245 L CB 0.192 42.270 42.059 0.030 0.000 1.114 245 L HN 0.189 nan 8.230 nan 0.000 0.485 246 E N 2.188 122.398 120.200 0.017 0.000 2.694 246 E HA 0.060 4.404 4.350 -0.011 0.000 0.250 246 E C 0.980 177.597 176.600 0.028 0.000 0.963 246 E CA 1.184 57.593 56.400 0.013 0.000 0.949 246 E CB 0.098 29.796 29.700 -0.004 0.000 0.911 246 E HN 0.718 nan 8.360 nan 0.000 0.500 247 G N 2.221 111.042 108.800 0.034 0.000 2.175 247 G HA2 -0.256 3.697 3.960 -0.011 0.000 0.244 247 G HA3 -0.256 3.697 3.960 -0.011 0.000 0.244 247 G C 0.377 175.316 174.900 0.065 0.000 0.982 247 G CA 0.110 45.234 45.100 0.041 0.000 0.641 247 G HN 0.906 nan 8.290 nan 0.000 0.527 248 A N -0.280 122.591 122.820 0.086 0.000 2.274 248 A HA 0.812 5.126 4.320 -0.011 0.000 0.297 248 A C 1.447 179.102 177.584 0.117 0.000 1.191 248 A CA 0.946 53.063 52.037 0.132 0.000 0.889 248 A CB 0.343 19.458 19.000 0.191 0.000 1.294 248 A HN 0.331 nan 8.150 nan 0.000 0.506 249 K N -1.282 119.198 120.400 0.133 0.000 2.127 249 K HA -0.099 4.215 4.320 -0.011 0.000 0.208 249 K C 0.433 177.049 176.600 0.027 0.000 1.047 249 K CA 1.935 58.236 56.287 0.023 0.000 0.927 249 K CB -0.260 32.163 32.500 -0.127 0.000 0.716 249 K HN 0.675 nan 8.250 nan 0.000 0.450 250 M N 0.689 120.351 119.600 0.104 0.000 3.075 250 M HA 0.094 4.568 4.480 -0.011 0.000 0.340 250 M C -0.419 175.953 176.300 0.120 0.000 1.329 250 M CA -0.383 54.983 55.300 0.109 0.000 0.778 250 M CB 1.639 34.316 32.600 0.128 0.000 1.389 250 M HN -0.100 nan 8.290 nan 0.000 0.499 251 S N 2.139 117.895 115.700 0.093 0.000 2.784 251 S HA 0.044 4.508 4.470 -0.011 0.000 0.322 251 S C -0.426 174.211 174.600 0.061 0.000 1.234 251 S CA -0.069 58.174 58.200 0.072 0.000 1.064 251 S CB 0.125 63.354 63.200 0.048 0.000 0.787 251 S HN 0.486 nan 8.310 nan 0.000 0.506 252 L N 8.754 130.006 121.223 0.050 0.000 2.295 252 L HA 0.563 4.896 4.340 -0.011 0.000 0.281 252 L C -2.494 174.372 176.870 -0.007 0.000 1.018 252 L CA -2.089 52.771 54.840 0.033 0.000 0.841 252 L CB 1.239 43.326 42.059 0.046 0.000 1.218 252 L HN 0.405 nan 8.230 nan 0.000 0.424 253 P HA 0.230 nan 4.420 nan 0.000 0.262 253 P C 0.679 177.917 177.300 -0.104 0.000 1.182 253 P CA 1.065 64.126 63.100 -0.066 0.000 0.761 253 P CB 0.676 32.324 31.700 -0.087 0.000 0.795 254 G N 1.653 110.405 108.800 -0.080 0.000 2.195 254 G HA2 -0.194 3.760 3.960 -0.011 0.000 0.224 254 G HA3 -0.194 3.760 3.960 -0.011 0.000 0.224 254 G C 0.219 175.090 174.900 -0.049 0.000 0.990 254 G CA -0.191 44.857 45.100 -0.085 0.000 0.639 254 G HN 0.565 nan 8.290 nan 0.000 0.514 255 T N 2.263 116.797 114.554 -0.034 0.000 2.737 255 T HA 0.470 4.813 4.350 -0.011 0.000 0.296 255 T C 0.546 175.232 174.700 -0.025 0.000 0.922 255 T CA 0.683 62.768 62.100 -0.025 0.000 1.079 255 T CB 1.102 69.960 68.868 -0.018 0.000 0.892 255 T HN 0.443 nan 8.240 nan 0.000 0.514 256 D N 1.179 121.563 120.400 -0.028 0.000 2.513 256 D HA 0.368 5.002 4.640 -0.011 0.000 0.222 256 D C 0.700 176.987 176.300 -0.022 0.000 1.210 256 D CA -0.501 53.484 54.000 -0.024 0.000 0.825 256 D CB 0.349 41.135 40.800 -0.025 0.000 1.037 256 D HN 0.667 nan 8.370 nan 0.000 0.506 257 G N -1.034 107.746 108.800 -0.034 0.000 2.488 257 G HA2 0.466 4.420 3.960 -0.011 0.000 0.301 257 G HA3 0.466 4.420 3.960 -0.011 0.000 0.301 257 G C -0.667 174.192 174.900 -0.068 0.000 1.339 257 G CA -0.703 44.377 45.100 -0.033 0.000 0.803 257 G HN 0.065 nan 8.290 nan 0.000 0.482 258 L N -1.509 119.678 121.223 -0.060 0.000 2.769 258 L HA 0.570 4.904 4.340 -0.011 0.000 0.175 258 L C 0.169 177.045 176.870 0.009 0.000 1.099 258 L CA 0.157 54.990 54.840 -0.012 0.000 0.876 258 L CB 0.629 42.691 42.059 0.006 0.000 1.498 258 L HN 0.415 nan 8.230 nan 0.000 0.499 259 K N 0.401 120.822 120.400 0.035 0.000 2.523 259 K HA 0.447 4.761 4.320 -0.011 0.000 0.257 259 K C -0.775 175.895 176.600 0.117 0.000 0.932 259 K CA -0.338 55.992 56.287 0.071 0.000 0.812 259 K CB 1.687 34.252 32.500 0.108 0.000 1.326 259 K HN 0.173 nan 8.250 nan 0.000 0.433 260 T N -0.695 113.946 114.554 0.145 0.000 2.923 260 T HA 0.903 5.247 4.350 -0.011 0.000 0.281 260 T C 0.166 174.970 174.700 0.174 0.000 0.995 260 T CA -0.677 61.546 62.100 0.205 0.000 0.985 260 T CB 1.662 70.680 68.868 0.251 0.000 1.114 260 T HN 0.631 nan 8.240 nan 0.000 0.548 261 G N -0.287 108.603 108.800 0.149 0.000 2.742 261 G HA2 0.599 4.553 3.960 -0.011 0.000 0.296 261 G HA3 0.599 4.553 3.960 -0.011 0.000 0.296 261 G C -1.059 173.861 174.900 0.033 0.000 1.436 261 G CA -0.445 44.700 45.100 0.074 0.000 0.928 261 G HN 1.420 nan 8.290 nan 0.000 0.520 262 S N -0.795 114.866 115.700 -0.064 0.000 2.552 262 S HA 0.913 5.377 4.470 -0.011 0.000 0.272 262 S C -0.579 173.795 174.600 -0.378 0.000 1.150 262 S CA 0.192 58.261 58.200 -0.218 0.000 0.849 262 S CB 1.663 64.756 63.200 -0.178 0.000 1.113 262 S HN 2.526 nan 8.310 nan 0.000 0.458 263 S N 0.183 115.444 115.700 -0.733 0.000 2.645 263 S HA 0.400 4.863 4.470 -0.011 0.000 0.268 263 S C -0.369 173.477 174.600 -1.257 0.000 1.110 263 S CA 0.009 57.635 58.200 -0.958 0.000 0.823 263 S CB 0.406 63.315 63.200 -0.486 0.000 1.091 263 S HN 1.002 nan 8.310 nan 0.000 0.466 264 D N 0.763 120.561 120.400 -1.002 0.000 2.310 264 D HA -0.037 4.597 4.640 -0.011 0.000 0.212 264 D C 1.583 177.722 176.300 -0.268 0.000 0.965 264 D CA 1.897 55.593 54.000 -0.507 0.000 0.879 264 D CB -0.552 40.146 40.800 -0.170 0.000 0.921 264 D HN 0.732 nan 8.370 nan 0.000 0.510 265 T N -3.000 111.364 114.554 -0.316 0.000 3.023 265 T HA 0.410 4.754 4.350 -0.011 0.000 0.249 265 T C 1.848 176.334 174.700 -0.357 0.000 1.050 265 T CA 0.454 62.382 62.100 -0.286 0.000 1.088 265 T CB -0.109 68.569 68.868 -0.317 0.000 0.946 265 T HN 0.129 nan 8.240 nan 0.000 0.480 266 A N 1.392 124.011 122.820 -0.336 0.000 2.081 266 A HA 0.274 4.588 4.320 -0.011 0.000 0.214 266 A C 1.201 178.888 177.584 0.172 0.000 1.158 266 A CA 0.512 52.423 52.037 -0.209 0.000 0.724 266 A CB -0.454 18.419 19.000 -0.212 0.000 0.826 266 A HN 0.614 nan 8.150 nan 0.000 0.463 267 N N -1.849 116.834 118.700 -0.028 0.000 1.191 267 N HA -0.234 4.499 4.740 -0.011 0.000 0.120 267 N C -0.672 174.711 175.510 -0.211 0.000 0.826 267 N CA 1.890 54.936 53.050 -0.007 0.000 0.876 267 N CB -1.144 37.504 38.487 0.268 0.000 1.050 267 N HN 0.385 nan 8.380 nan 0.000 0.603 268 Y N 2.035 122.454 120.300 0.198 0.000 2.417 268 Y HA 0.452 4.996 4.550 -0.010 0.000 0.336 268 Y C 0.311 176.252 175.900 0.069 0.000 0.961 268 Y CA -0.536 57.644 58.100 0.133 0.000 1.215 268 Y CB 0.557 39.085 38.460 0.113 0.000 1.120 268 Y HN 0.256 nan 8.280 nan 0.000 0.499 269 N N 3.130 121.933 118.700 0.172 0.000 2.443 269 N HA 0.553 5.287 4.740 -0.011 0.000 0.293 269 N C -1.035 174.575 175.510 0.167 0.000 1.159 269 N CA -1.011 52.113 53.050 0.123 0.000 0.904 269 N CB 1.557 40.111 38.487 0.112 0.000 1.214 269 N HN 0.726 nan 8.380 nan 0.000 0.513 270 H N -2.521 116.605 119.070 0.092 0.000 2.990 270 H HA 0.519 5.069 4.556 -0.010 0.000 0.336 270 H C -1.738 173.638 175.328 0.080 0.000 1.306 270 H CA -0.934 55.164 56.048 0.082 0.000 1.118 270 H CB 1.986 31.793 29.762 0.076 0.000 1.856 270 H HN 0.424 nan 8.280 nan 0.000 0.538 271 T N 1.684 116.354 114.554 0.194 0.000 2.879 271 T HA 0.521 4.865 4.350 -0.011 0.000 0.290 271 T C -0.722 173.911 174.700 -0.111 0.000 0.993 271 T CA -0.649 61.507 62.100 0.094 0.000 0.975 271 T CB 0.513 69.508 68.868 0.212 0.000 0.981 271 T HN 0.609 nan 8.240 nan 0.000 0.439 272 I N 1.321 121.779 120.570 -0.187 0.000 2.934 272 I HA 0.861 5.024 4.170 -0.011 0.000 0.306 272 I C -0.780 175.271 176.117 -0.109 0.000 1.110 272 I CA -0.851 60.323 61.300 -0.210 0.000 1.019 272 I CB 2.612 40.402 38.000 -0.351 0.000 1.227 272 I HN 0.545 nan 8.210 nan 0.000 0.434 273 T N 1.906 116.410 114.554 -0.084 0.000 2.886 273 T HA 0.661 5.005 4.350 -0.011 0.000 0.292 273 T C -0.983 173.691 174.700 -0.042 0.000 1.012 273 T CA -0.165 61.898 62.100 -0.063 0.000 0.982 273 T CB 1.594 70.429 68.868 -0.055 0.000 1.018 273 T HN 0.839 nan 8.240 nan 0.000 0.451 274 T N 4.539 119.081 114.554 -0.021 0.000 2.921 274 T HA 0.560 4.904 4.350 -0.011 0.000 0.297 274 T C -1.206 173.537 174.700 0.072 0.000 1.013 274 T CA -0.760 61.358 62.100 0.030 0.000 0.990 274 T CB 1.554 70.486 68.868 0.107 0.000 1.023 274 T HN 0.589 nan 8.240 nan 0.000 0.447 275 K N 2.732 123.142 120.400 0.018 0.000 2.471 275 K HA 0.599 4.912 4.320 -0.011 0.000 0.252 275 K C -1.146 175.418 176.600 -0.060 0.000 0.938 275 K CA -0.810 55.489 56.287 0.020 0.000 0.796 275 K CB 1.268 33.768 32.500 -0.001 0.000 1.161 275 K HN 0.522 nan 8.250 nan 0.000 0.425 276 R N 2.582 123.044 120.500 -0.064 0.000 2.532 276 R HA 0.400 4.733 4.340 -0.011 0.000 0.297 276 R C 0.204 176.532 176.300 0.047 0.000 0.984 276 R CA -0.298 55.728 56.100 -0.122 0.000 0.884 276 R CB 1.799 31.857 30.300 -0.403 0.000 1.182 276 R HN 0.942 nan 8.270 nan 0.000 0.442 277 G N 2.855 111.678 108.800 0.039 0.000 2.651 277 G HA2 -0.434 3.520 3.960 -0.011 0.000 0.315 277 G HA3 -0.434 3.520 3.960 -0.011 0.000 0.315 277 G C 0.358 175.310 174.900 0.087 0.000 1.258 277 G CA 0.672 45.820 45.100 0.080 0.000 1.002 277 G HN 0.643 nan 8.290 nan 0.000 0.551 278 K N -0.154 120.323 120.400 0.130 0.000 2.404 278 K HA 0.283 4.597 4.320 -0.011 0.000 0.194 278 K C 0.464 177.061 176.600 -0.006 0.000 1.023 278 K CA -0.062 56.264 56.287 0.064 0.000 1.094 278 K CB 0.448 32.987 32.500 0.066 0.000 0.841 278 K HN 0.198 nan 8.250 nan 0.000 0.523 279 F N 3.376 123.287 119.950 -0.064 0.000 2.375 279 F HA 0.263 4.781 4.527 -0.014 0.000 0.362 279 F C -0.052 175.743 175.800 -0.009 0.000 1.129 279 F CA -1.743 56.170 58.000 -0.145 0.000 1.154 279 F CB 0.076 39.203 39.000 0.211 0.000 1.205 279 F HN -0.155 nan 8.300 nan 0.000 0.513 280 R N 6.485 127.062 120.500 0.128 0.000 2.460 280 R HA 0.718 5.052 4.340 -0.011 0.000 0.303 280 R C -1.442 174.773 176.300 -0.142 0.000 0.968 280 R CA -0.508 55.581 56.100 -0.019 0.000 0.889 280 R CB 1.124 31.398 30.300 -0.043 0.000 1.123 280 R HN 0.692 nan 8.270 nan 0.000 0.455 281 I N 3.454 123.896 120.570 -0.213 0.000 2.619 281 I HA 0.309 4.473 4.170 -0.011 0.000 0.292 281 I C -0.771 175.239 176.117 -0.178 0.000 1.100 281 I CA -1.096 60.021 61.300 -0.304 0.000 1.043 281 I CB 2.298 39.915 38.000 -0.639 0.000 1.239 281 I HN 0.605 nan 8.210 nan 0.000 0.420 282 N N 5.270 123.878 118.700 -0.153 0.000 2.430 282 N HA 0.453 5.187 4.740 -0.011 0.000 0.298 282 N C -1.154 174.309 175.510 -0.077 0.000 1.130 282 N CA -0.609 52.379 53.050 -0.103 0.000 0.894 282 N CB 2.330 40.760 38.487 -0.094 0.000 1.209 282 N HN 0.570 nan 8.380 nan 0.000 0.503 283 Q N 0.647 120.427 119.800 -0.033 0.000 2.315 283 Q HA 0.511 4.844 4.340 -0.011 0.000 0.273 283 Q C -2.019 174.033 176.000 0.086 0.000 1.053 283 Q CA -0.637 55.177 55.803 0.020 0.000 0.817 283 Q CB 1.833 30.582 28.738 0.019 0.000 1.326 283 Q HN 0.330 nan 8.270 nan 0.000 0.423 284 V N 4.454 124.446 119.914 0.130 0.000 2.680 284 V HA 0.624 4.737 4.120 -0.011 0.000 0.309 284 V C -0.497 175.700 176.094 0.173 0.000 1.052 284 V CA -0.647 61.765 62.300 0.186 0.000 0.908 284 V CB 2.005 33.934 31.823 0.175 0.000 1.001 284 V HN 0.737 nan 8.190 nan 0.000 0.431 285 I N 4.561 125.235 120.570 0.172 0.000 2.499 285 I HA 0.496 4.660 4.170 -0.011 0.000 0.288 285 I C -0.698 175.429 176.117 0.016 0.000 1.048 285 I CA -0.411 60.916 61.300 0.046 0.000 1.062 285 I CB 2.033 39.973 38.000 -0.100 0.000 1.238 285 I HN 0.381 nan 8.210 nan 0.000 0.426 286 M N 4.220 123.796 119.600 -0.041 0.000 2.383 286 M HA 0.428 4.901 4.480 -0.011 0.000 0.325 286 M C 0.745 176.866 176.300 -0.299 0.000 1.092 286 M CA -0.425 54.814 55.300 -0.103 0.000 0.961 286 M CB 1.612 34.107 32.600 -0.175 0.000 1.672 286 M HN 0.887 nan 8.290 nan 0.000 0.438 287 G N 1.983 110.728 108.800 -0.092 0.000 2.182 287 G HA2 -0.125 3.829 3.960 -0.011 0.000 0.248 287 G HA3 -0.125 3.829 3.960 -0.011 0.000 0.248 287 G C 0.160 175.058 174.900 -0.004 0.000 1.042 287 G CA 0.187 45.237 45.100 -0.083 0.000 0.775 287 G HN 1.116 nan 8.290 nan 0.000 0.501 288 A N -0.329 122.543 122.820 0.087 0.000 2.445 288 A HA 0.824 5.138 4.320 -0.011 0.000 0.242 288 A C 1.818 179.575 177.584 0.290 0.000 1.075 288 A CA 1.594 53.714 52.037 0.138 0.000 0.777 288 A CB 0.255 19.309 19.000 0.090 0.000 1.013 288 A HN 2.534 nan 8.150 nan 0.000 0.493 289 G N 0.527 109.482 108.800 0.258 0.000 2.641 289 G HA2 -0.047 3.907 3.960 -0.011 0.000 0.254 289 G HA3 -0.047 3.907 3.960 -0.011 0.000 0.254 289 G C -0.398 174.633 174.900 0.219 0.000 1.315 289 G CA 0.394 45.651 45.100 0.261 0.000 0.907 289 G HN 1.384 nan 8.290 nan 0.000 0.572 290 D N -1.641 118.893 120.400 0.224 0.000 2.736 290 D HA 0.411 5.044 4.640 -0.011 0.000 0.243 290 D C 0.344 176.814 176.300 0.282 0.000 1.304 290 D CA -0.538 53.584 54.000 0.202 0.000 0.934 290 D CB 1.197 42.043 40.800 0.076 0.000 1.382 290 D HN 0.434 nan 8.370 nan 0.000 0.571 291 Y N 4.251 124.626 120.300 0.126 0.000 2.269 291 Y HA 0.099 4.642 4.550 -0.011 0.000 0.294 291 Y C 2.011 177.954 175.900 0.073 0.000 1.120 291 Y CA 1.286 59.443 58.100 0.095 0.000 1.159 291 Y CB 0.456 38.833 38.460 -0.138 0.000 1.024 291 Y HN 0.308 nan 8.280 nan 0.000 0.532 292 K N -0.126 120.445 120.400 0.285 0.000 2.057 292 K HA -0.119 4.195 4.320 -0.011 0.000 0.206 292 K C 1.192 177.834 176.600 0.069 0.000 1.050 292 K CA 1.598 57.982 56.287 0.161 0.000 0.935 292 K CB 0.005 32.584 32.500 0.132 0.000 0.715 292 K HN 0.334 nan 8.250 nan 0.000 0.439 293 N N -0.613 118.129 118.700 0.069 0.000 2.294 293 N HA 0.000 4.734 4.740 -0.011 0.000 0.186 293 N C 1.095 176.616 175.510 0.018 0.000 1.107 293 N CA 0.458 53.528 53.050 0.033 0.000 0.884 293 N CB 0.786 39.288 38.487 0.025 0.000 1.030 293 N HN 0.065 nan 8.380 nan 0.000 0.482 294 L N -1.116 120.126 121.223 0.032 0.000 2.815 294 L HA 0.460 4.794 4.340 -0.011 0.000 0.241 294 L C 0.779 177.690 176.870 0.069 0.000 1.047 294 L CA 1.076 55.922 54.840 0.011 0.000 0.939 294 L CB 0.095 42.103 42.059 -0.085 0.000 1.490 294 L HN 0.213 nan 8.230 nan 0.000 0.510 295 G N -0.424 108.452 108.800 0.127 0.000 2.451 295 G HA2 0.315 4.269 3.960 -0.011 0.000 0.208 295 G HA3 0.315 4.269 3.960 -0.011 0.000 0.208 295 G C 0.614 175.634 174.900 0.200 0.000 1.248 295 G CA -0.162 45.025 45.100 0.144 0.000 0.989 295 G HN 1.283 nan 8.290 nan 0.000 0.559 296 G N -1.400 107.368 108.800 -0.053 0.000 2.370 296 G HA2 -0.050 3.904 3.960 -0.011 0.000 0.174 296 G HA3 -0.050 3.904 3.960 -0.011 0.000 0.174 296 G C 0.829 175.304 174.900 -0.709 0.000 1.002 296 G CA 1.190 46.215 45.100 -0.126 0.000 0.730 296 G HN 1.033 nan 8.290 nan 0.000 0.497 297 E N 0.606 120.108 120.200 -1.163 0.000 2.021 297 E HA -0.144 4.200 4.350 -0.011 0.000 0.200 297 E C 2.231 178.692 176.600 -0.232 0.000 1.015 297 E CA 1.540 57.461 56.400 -0.798 0.000 0.824 297 E CB -0.091 29.395 29.700 -0.357 0.000 0.762 297 E HN 0.490 nan 8.360 nan 0.000 0.454 298 K N -0.256 120.044 120.400 -0.167 0.000 2.217 298 K HA -0.125 4.189 4.320 -0.011 0.000 0.202 298 K C 2.228 178.704 176.600 -0.207 0.000 1.051 298 K CA 0.861 57.093 56.287 -0.092 0.000 0.952 298 K CB 0.043 32.459 32.500 -0.140 0.000 0.736 298 K HN 0.056 nan 8.250 nan 0.000 0.453 299 Q N 0.556 120.162 119.800 -0.324 0.000 2.170 299 Q HA -0.117 4.216 4.340 -0.011 0.000 0.203 299 Q C 1.894 177.725 176.000 -0.281 0.000 0.976 299 Q CA 1.195 56.751 55.803 -0.412 0.000 0.858 299 Q CB -0.185 28.131 28.738 -0.705 0.000 0.907 299 Q HN 0.214 nan 8.270 nan 0.000 0.433 300 R N 0.585 120.963 120.500 -0.203 0.000 2.096 300 R HA -0.198 4.135 4.340 -0.011 0.000 0.240 300 R C 1.209 177.382 176.300 -0.212 0.000 1.139 300 R CA 1.983 57.971 56.100 -0.188 0.000 0.952 300 R CB -0.156 30.047 30.300 -0.162 0.000 0.854 300 R HN 0.310 nan 8.270 nan 0.000 0.436 301 N N -0.226 118.400 118.700 -0.123 0.000 2.270 301 N HA -0.061 4.673 4.740 -0.011 0.000 0.181 301 N C 1.758 177.171 175.510 -0.162 0.000 1.016 301 N CA 1.522 54.563 53.050 -0.014 0.000 0.870 301 N CB -0.045 38.515 38.487 0.122 0.000 0.979 301 N HN 0.206 nan 8.380 nan 0.000 0.431 302 M N -0.117 119.250 119.600 -0.387 0.000 2.065 302 M HA -0.149 4.324 4.480 -0.011 0.000 0.259 302 M C 1.975 177.948 176.300 -0.545 0.000 1.069 302 M CA 1.627 56.400 55.300 -0.880 0.000 1.110 302 M CB -0.256 31.687 32.600 -1.096 0.000 1.328 302 M HN 0.170 nan 8.290 nan 0.000 0.405 303 M N -0.488 118.904 119.600 -0.347 0.000 2.108 303 M HA -0.142 4.332 4.480 -0.011 0.000 0.261 303 M C 2.284 178.484 176.300 -0.167 0.000 1.066 303 M CA 1.842 57.007 55.300 -0.225 0.000 1.107 303 M CB -0.951 31.536 32.600 -0.189 0.000 1.356 303 M HN 0.495 nan 8.290 nan 0.000 0.406 304 G N 0.295 109.030 108.800 -0.109 0.000 2.421 304 G HA2 -0.219 3.735 3.960 -0.011 0.000 0.216 304 G HA3 -0.219 3.735 3.960 -0.011 0.000 0.216 304 G C 1.258 176.159 174.900 0.000 0.000 1.171 304 G CA 0.986 46.093 45.100 0.013 0.000 0.775 304 G HN 0.364 nan 8.290 nan 0.000 0.543 305 N N 1.554 120.261 118.700 0.012 0.000 2.069 305 N HA -0.105 4.628 4.740 -0.011 0.000 0.191 305 N C 2.471 178.004 175.510 0.039 0.000 1.031 305 N CA 1.499 54.582 53.050 0.054 0.000 0.852 305 N CB -0.782 37.778 38.487 0.122 0.000 1.018 305 N HN 0.322 nan 8.380 nan 0.000 0.423 306 A N 1.427 124.271 122.820 0.041 0.000 1.865 306 A HA -0.102 4.212 4.320 -0.011 0.000 0.217 306 A C 2.403 179.845 177.584 -0.236 0.000 1.191 306 A CA 1.203 53.250 52.037 0.017 0.000 0.623 306 A CB -1.005 18.051 19.000 0.094 0.000 0.826 306 A HN 0.245 nan 8.150 nan 0.000 0.444 307 L N -1.813 119.258 121.223 -0.254 0.000 2.079 307 L HA -0.235 4.099 4.340 -0.011 0.000 0.210 307 L C 2.782 179.470 176.870 -0.303 0.000 1.081 307 L CA 1.921 56.529 54.840 -0.385 0.000 0.752 307 L CB -0.362 41.433 42.059 -0.439 0.000 0.896 307 L HN 0.568 nan 8.230 nan 0.000 0.433 308 M N -0.723 118.775 119.600 -0.170 0.000 2.236 308 M HA -0.110 4.363 4.480 -0.011 0.000 0.266 308 M C 2.099 178.382 176.300 -0.029 0.000 1.070 308 M CA 1.587 56.826 55.300 -0.102 0.000 1.137 308 M CB -0.152 32.455 32.600 0.011 0.000 1.378 308 M HN 0.020 nan 8.290 nan 0.000 0.426 309 E N 0.130 120.298 120.200 -0.055 0.000 2.072 309 E HA -0.223 4.121 4.350 -0.011 0.000 0.191 309 E C 2.166 178.639 176.600 -0.211 0.000 0.985 309 E CA 1.281 57.673 56.400 -0.013 0.000 0.801 309 E CB -0.518 29.196 29.700 0.023 0.000 0.750 309 E HN 0.602 nan 8.360 nan 0.000 0.452 310 R N 0.860 120.955 120.500 -0.675 0.000 2.083 310 R HA -0.110 4.223 4.340 -0.011 0.000 0.237 310 R C 2.450 178.617 176.300 -0.221 0.000 1.137 310 R CA 1.920 57.540 56.100 -0.800 0.000 0.951 310 R CB -0.216 29.535 30.300 -0.915 0.000 0.851 310 R HN -0.046 nan 8.270 nan 0.000 0.434 311 S N -0.107 115.481 115.700 -0.186 0.000 2.383 311 S HA -0.118 4.346 4.470 -0.011 0.000 0.229 311 S C 1.490 176.058 174.600 -0.054 0.000 1.030 311 S CA 1.399 59.550 58.200 -0.083 0.000 1.002 311 S CB -0.278 62.771 63.200 -0.252 0.000 0.829 311 S HN 0.307 nan 8.310 nan 0.000 0.467 312 F N 1.478 121.413 119.950 -0.025 0.000 2.407 312 F HA 0.011 4.546 4.527 0.012 0.000 0.299 312 F C 2.179 178.044 175.800 0.108 0.000 1.097 312 F CA 0.568 58.589 58.000 0.034 0.000 1.422 312 F CB -0.337 38.638 39.000 -0.043 0.000 1.067 312 F HN 0.136 nan 8.300 nan 0.000 0.539 313 D N -0.006 120.532 120.400 0.231 0.000 2.097 313 D HA -0.151 4.483 4.640 -0.011 0.000 0.197 313 D C 2.015 178.387 176.300 0.120 0.000 0.984 313 D CA 1.454 55.571 54.000 0.195 0.000 0.826 313 D CB -0.064 40.886 40.800 0.249 0.000 0.973 313 D HN 0.282 nan 8.370 nan 0.000 0.460 314 Q N -1.589 118.244 119.800 0.055 0.000 2.187 314 Q HA -0.040 4.294 4.340 -0.011 0.000 0.199 314 Q C 0.061 175.845 176.000 -0.361 0.000 0.957 314 Q CA 0.696 56.410 55.803 -0.150 0.000 0.857 314 Q CB 0.296 28.904 28.738 -0.217 0.000 0.929 314 Q HN 0.357 nan 8.270 nan 0.000 0.453 315 Y N 0.530 120.892 120.300 0.103 0.000 2.528 315 Y HA 0.319 4.862 4.550 -0.013 0.000 0.335 315 Y C -0.243 175.814 175.900 0.262 0.000 1.093 315 Y CA -0.982 57.198 58.100 0.134 0.000 1.134 315 Y CB 1.307 39.886 38.460 0.199 0.000 1.253 315 Y HN -0.175 nan 8.280 nan 0.000 0.478 316 K N 0.639 121.190 120.400 0.253 0.000 2.435 316 K HA 0.551 4.864 4.320 -0.011 0.000 0.251 316 K C -2.190 174.333 176.600 -0.129 0.000 0.954 316 K CA -1.083 55.302 56.287 0.163 0.000 0.820 316 K CB 2.360 34.928 32.500 0.113 0.000 1.292 316 K HN 0.616 nan 8.250 nan 0.000 0.436 317 Y N 2.047 122.111 120.300 -0.393 0.000 2.328 317 Y HA 0.455 4.997 4.550 -0.013 0.000 0.333 317 Y C -1.087 174.774 175.900 -0.065 0.000 0.958 317 Y CA -0.580 57.239 58.100 -0.469 0.000 1.167 317 Y CB 1.233 39.210 38.460 -0.805 0.000 1.151 317 Y HN 0.572 nan 8.280 nan 0.000 0.470 318 V N 2.830 122.546 119.914 -0.330 0.000 3.130 318 V HA 0.558 4.671 4.120 -0.011 0.000 0.310 318 V C -0.987 174.925 176.094 -0.303 0.000 1.158 318 V CA -1.585 60.625 62.300 -0.151 0.000 1.029 318 V CB 1.910 33.679 31.823 -0.091 0.000 1.057 318 V HN 0.666 nan 8.190 nan 0.000 0.436 319 K N 1.799 121.940 120.400 -0.432 0.000 2.349 319 K HA 0.433 4.747 4.320 -0.011 0.000 0.288 319 K C 0.615 176.984 176.600 -0.384 0.000 1.058 319 K CA -0.149 55.636 56.287 -0.836 0.000 0.953 319 K CB 0.956 32.925 32.500 -0.886 0.000 0.997 319 K HN 0.886 nan 8.250 nan 0.000 0.477 320 I N 1.750 122.133 120.570 -0.312 0.000 3.968 320 I HA 0.205 4.369 4.170 -0.011 0.000 0.328 320 I C -0.614 175.458 176.117 -0.076 0.000 1.290 320 I CA -0.279 60.951 61.300 -0.116 0.000 1.163 320 I CB 0.400 38.357 38.000 -0.072 0.000 1.024 320 I HN 0.279 nan 8.210 nan 0.000 0.413 321 L N 1.104 122.236 121.223 -0.152 0.000 2.614 321 L HA 0.496 4.830 4.340 -0.011 0.000 0.264 321 L C -0.825 175.974 176.870 -0.118 0.000 0.940 321 L CA -0.138 54.644 54.840 -0.097 0.000 0.903 321 L CB 2.034 44.056 42.059 -0.061 0.000 1.306 321 L HN -0.014 nan 8.230 nan 0.000 0.410 322 S N 3.613 119.268 115.700 -0.076 0.000 2.586 322 S HA 0.536 5.000 4.470 -0.011 0.000 0.274 322 S C -0.359 174.233 174.600 -0.014 0.000 1.281 322 S CA -0.683 57.485 58.200 -0.053 0.000 1.035 322 S CB 1.015 64.195 63.200 -0.033 0.000 0.962 322 S HN 0.600 nan 8.310 nan 0.000 0.512 323 K N 0.919 121.321 120.400 0.003 0.000 2.138 323 K HA 0.668 4.982 4.320 -0.011 0.000 0.251 323 K C 0.484 177.108 176.600 0.039 0.000 1.015 323 K CA -0.289 56.013 56.287 0.025 0.000 0.917 323 K CB 0.128 32.645 32.500 0.028 0.000 1.021 323 K HN 0.803 nan 8.250 nan 0.000 0.485 324 G N 0.249 109.086 108.800 0.062 0.000 2.316 324 G HA2 -0.118 3.836 3.960 -0.011 0.000 0.349 324 G HA3 -0.118 3.836 3.960 -0.011 0.000 0.349 324 G C -1.535 173.451 174.900 0.144 0.000 1.274 324 G CA -0.339 44.812 45.100 0.084 0.000 1.018 324 G HN 0.986 nan 8.290 nan 0.000 0.486 325 E N 0.147 120.445 120.200 0.163 0.000 2.313 325 E HA 0.613 4.957 4.350 -0.011 0.000 0.276 325 E C -0.492 176.175 176.600 0.112 0.000 1.031 325 E CA -0.278 56.234 56.400 0.186 0.000 0.857 325 E CB 0.920 30.730 29.700 0.184 0.000 1.040 325 E HN 0.477 nan 8.360 nan 0.000 0.408 326 Q N 2.524 122.392 119.800 0.113 0.000 2.418 326 Q HA 0.269 4.603 4.340 -0.011 0.000 0.282 326 Q C -1.098 174.966 176.000 0.106 0.000 1.044 326 Q CA -0.975 54.880 55.803 0.087 0.000 0.813 326 Q CB 2.047 30.828 28.738 0.071 0.000 1.428 326 Q HN 0.779 nan 8.270 nan 0.000 0.402 327 R N 0.520 121.063 120.500 0.072 0.000 2.205 327 R HA 0.571 4.905 4.340 -0.011 0.000 0.342 327 R C -0.567 175.783 176.300 0.084 0.000 1.058 327 R CA -0.141 56.006 56.100 0.079 0.000 0.904 327 R CB -0.155 30.165 30.300 0.033 0.000 1.089 327 R HN 0.427 nan 8.270 nan 0.000 0.471 328 I N 4.008 124.671 120.570 0.155 0.000 2.306 328 I HA 0.182 4.346 4.170 -0.011 0.000 0.288 328 I C -0.124 176.049 176.117 0.095 0.000 1.036 328 I CA -0.560 60.782 61.300 0.069 0.000 1.221 328 I CB 0.941 38.897 38.000 -0.074 0.000 1.385 328 I HN 0.813 nan 8.210 nan 0.000 0.472 329 N N 4.941 123.660 118.700 0.032 0.000 2.882 329 N HA -0.166 4.568 4.740 -0.011 0.000 0.249 329 N C 0.836 176.367 175.510 0.035 0.000 1.079 329 N CA 1.176 54.241 53.050 0.025 0.000 0.800 329 N CB -1.040 37.468 38.487 0.035 0.000 1.124 329 N HN 1.079 nan 8.380 nan 0.000 0.557 330 G N -1.073 107.746 108.800 0.031 0.000 2.299 330 G HA2 -0.342 3.612 3.960 -0.011 0.000 0.237 330 G HA3 -0.342 3.612 3.960 -0.011 0.000 0.237 330 G C 0.074 174.985 174.900 0.018 0.000 1.027 330 G CA 0.782 45.892 45.100 0.016 0.000 0.619 330 G HN 0.464 nan 8.290 nan 0.000 0.513 331 K N 0.847 121.280 120.400 0.055 0.000 2.098 331 K HA 0.520 4.833 4.320 -0.011 0.000 0.261 331 K C 0.085 176.683 176.600 -0.004 0.000 0.987 331 K CA -0.573 55.711 56.287 -0.004 0.000 0.916 331 K CB 1.630 34.123 32.500 -0.011 0.000 1.039 331 K HN 0.255 nan 8.250 nan 0.000 0.455 332 K N 2.567 122.846 120.400 -0.201 0.000 2.156 332 K HA 0.237 4.550 4.320 -0.011 0.000 0.271 332 K C -1.469 174.915 176.600 -0.360 0.000 0.995 332 K CA -0.394 55.800 56.287 -0.154 0.000 0.890 332 K CB 0.618 33.031 32.500 -0.144 0.000 1.073 332 K HN 0.425 nan 8.250 nan 0.000 0.454 333 Y N 1.987 122.237 120.300 -0.082 0.000 2.512 333 Y HA 0.266 4.810 4.550 -0.010 0.000 0.348 333 Y C -0.937 174.969 175.900 0.011 0.000 0.990 333 Y CA -0.940 57.114 58.100 -0.077 0.000 1.033 333 Y CB 1.286 39.736 38.460 -0.016 0.000 1.259 333 Y HN 0.426 nan 8.280 nan 0.000 0.461 334 Y N 1.961 122.401 120.300 0.234 0.000 2.624 334 Y HA 0.281 4.825 4.550 -0.011 0.000 0.354 334 Y C -0.041 175.899 175.900 0.065 0.000 1.051 334 Y CA -0.952 57.239 58.100 0.152 0.000 1.377 334 Y CB -0.162 38.445 38.460 0.245 0.000 1.168 334 Y HN 0.185 nan 8.280 nan 0.000 0.525 335 V N 5.152 125.188 119.914 0.204 0.000 2.368 335 V HA 0.091 4.205 4.120 -0.011 0.000 0.266 335 V C 1.190 177.308 176.094 0.040 0.000 1.045 335 V CA -0.563 61.787 62.300 0.084 0.000 0.899 335 V CB 1.134 32.991 31.823 0.058 0.000 1.006 335 V HN 0.689 nan 8.190 nan 0.000 0.470 336 E N 3.138 123.333 120.200 -0.009 0.000 2.038 336 E HA -0.085 4.259 4.350 -0.011 0.000 0.195 336 E C 0.380 176.983 176.600 0.005 0.000 1.000 336 E CA 1.246 57.633 56.400 -0.022 0.000 0.803 336 E CB 0.160 29.833 29.700 -0.045 0.000 0.750 336 E HN 0.676 nan 8.360 nan 0.000 0.448 337 N N 0.922 119.630 118.700 0.013 0.000 2.277 337 N HA 0.089 4.822 4.740 -0.011 0.000 0.286 337 N C -1.313 174.217 175.510 0.033 0.000 1.140 337 N CA -0.556 52.514 53.050 0.033 0.000 0.799 337 N CB 1.758 40.271 38.487 0.043 0.000 1.596 337 N HN -0.160 nan 8.380 nan 0.000 0.473 338 D N 1.144 121.573 120.400 0.049 0.000 2.583 338 D HA 0.017 4.650 4.640 -0.011 0.000 0.232 338 D C -0.142 176.170 176.300 0.020 0.000 1.128 338 D CA 0.451 54.460 54.000 0.015 0.000 0.859 338 D CB 0.549 41.405 40.800 0.094 0.000 1.169 338 D HN 0.251 nan 8.370 nan 0.000 0.481 339 L N 3.972 125.141 121.223 -0.089 0.000 2.296 339 L HA 0.396 4.730 4.340 -0.011 0.000 0.286 339 L C -1.554 175.188 176.870 -0.213 0.000 1.023 339 L CA -0.512 54.298 54.840 -0.050 0.000 0.812 339 L CB 0.622 42.663 42.059 -0.029 0.000 1.223 339 L HN 0.234 nan 8.230 nan 0.000 0.421 340 Y N 3.144 123.369 120.300 -0.125 0.000 2.487 340 Y HA 0.722 5.266 4.550 -0.010 0.000 0.337 340 Y C -0.160 175.536 175.900 -0.339 0.000 1.076 340 Y CA -0.533 57.359 58.100 -0.347 0.000 1.115 340 Y CB 1.828 39.960 38.460 -0.546 0.000 1.235 340 Y HN 0.592 nan 8.280 nan 0.000 0.468 341 D N -0.398 119.797 120.400 -0.342 0.000 2.623 341 D HA 0.361 4.995 4.640 -0.011 0.000 0.241 341 D C -1.603 174.604 176.300 -0.156 0.000 1.241 341 D CA -0.465 53.468 54.000 -0.111 0.000 0.788 341 D CB 2.490 43.276 40.800 -0.023 0.000 1.413 341 D HN 0.214 nan 8.370 nan 0.000 0.429 342 V N 2.489 122.451 119.914 0.079 0.000 2.555 342 V HA 0.425 4.539 4.120 -0.011 0.000 0.286 342 V C 0.123 176.237 176.094 0.033 0.000 1.044 342 V CA 0.014 62.325 62.300 0.018 0.000 1.026 342 V CB 0.505 32.337 31.823 0.014 0.000 0.981 342 V HN 0.333 nan 8.190 nan 0.000 0.480 343 L N 6.062 127.255 121.223 -0.050 0.000 2.409 343 L HA 0.505 4.839 4.340 -0.011 0.000 0.262 343 L C -2.708 174.019 176.870 -0.239 0.000 0.992 343 L CA -2.135 52.537 54.840 -0.280 0.000 0.817 343 L CB 2.732 44.565 42.059 -0.376 0.000 1.350 343 L HN 0.361 nan 8.230 nan 0.000 0.411 344 P HA -0.034 nan 4.420 nan 0.000 0.264 344 P C 0.451 177.493 177.300 -0.430 0.000 1.183 344 P CA 0.126 62.777 63.100 -0.749 0.000 0.763 344 P CB 0.647 31.706 31.700 -1.069 0.000 0.807 345 S N 0.988 116.536 115.700 -0.252 0.000 2.555 345 S HA -0.118 4.345 4.470 -0.011 0.000 0.230 345 S C 0.935 175.541 174.600 0.010 0.000 0.978 345 S CA 0.849 59.010 58.200 -0.064 0.000 0.934 345 S CB -0.688 62.520 63.200 0.014 0.000 0.766 345 S HN 0.507 nan 8.310 nan 0.000 0.533 346 D N -0.299 120.119 120.400 0.030 0.000 2.342 346 D HA 0.166 4.800 4.640 -0.011 0.000 0.221 346 D C -0.173 176.285 176.300 0.263 0.000 1.101 346 D CA -0.708 53.363 54.000 0.119 0.000 0.837 346 D CB -0.614 40.245 40.800 0.098 0.000 0.938 346 D HN 0.219 nan 8.370 nan 0.000 0.508 347 F N 2.095 122.025 119.950 -0.034 0.000 2.496 347 F HA 0.321 4.843 4.527 -0.010 0.000 0.344 347 F C 1.521 177.337 175.800 0.027 0.000 1.155 347 F CA -1.199 56.795 58.000 -0.011 0.000 1.302 347 F CB 1.054 40.023 39.000 -0.050 0.000 1.159 347 F HN -0.005 nan 8.300 nan 0.000 0.595 348 S N 1.960 117.718 115.700 0.096 0.000 2.745 348 S HA 0.448 4.912 4.470 -0.011 0.000 0.306 348 S C 0.660 175.245 174.600 -0.024 0.000 1.137 348 S CA -0.830 57.406 58.200 0.059 0.000 0.900 348 S CB 1.715 64.912 63.200 -0.005 0.000 1.176 348 S HN 0.539 nan 8.310 nan 0.000 0.520 349 K N 0.780 121.120 120.400 -0.099 0.000 2.211 349 K HA -0.081 4.233 4.320 -0.011 0.000 0.204 349 K C 1.550 177.835 176.600 -0.526 0.000 1.047 349 K CA 1.424 57.489 56.287 -0.369 0.000 0.935 349 K CB -0.304 32.058 32.500 -0.230 0.000 0.728 349 K HN 0.563 nan 8.250 nan 0.000 0.452 350 K N 0.501 120.711 120.400 -0.316 0.000 2.504 350 K HA -0.070 4.244 4.320 -0.011 0.000 0.195 350 K C 0.621 177.022 176.600 -0.332 0.000 1.036 350 K CA 0.771 56.889 56.287 -0.281 0.000 0.984 350 K CB 0.193 32.581 32.500 -0.187 0.000 0.788 350 K HN 0.143 nan 8.250 nan 0.000 0.488 351 D N -0.164 119.974 120.400 -0.437 0.000 2.369 351 D HA 0.062 4.696 4.640 -0.011 0.000 0.211 351 D C -0.088 176.018 176.300 -0.323 0.000 1.077 351 D CA 0.333 53.979 54.000 -0.590 0.000 0.842 351 D CB 0.430 40.417 40.800 -1.356 0.000 0.947 351 D HN 0.247 nan 8.370 nan 0.000 0.509 352 Y N -1.605 118.580 120.300 -0.190 0.000 2.705 352 Y HA 0.579 5.123 4.550 -0.010 0.000 0.332 352 Y C -1.167 174.739 175.900 0.010 0.000 1.221 352 Y CA -1.374 56.734 58.100 0.014 0.000 1.059 352 Y CB 1.074 39.608 38.460 0.123 0.000 1.298 352 Y HN -0.472 nan 8.280 nan 0.000 0.459 353 K N 1.455 121.949 120.400 0.157 0.000 2.426 353 K HA 0.585 4.899 4.320 -0.011 0.000 0.251 353 K C -1.598 175.064 176.600 0.103 0.000 0.941 353 K CA -0.830 55.464 56.287 0.012 0.000 0.808 353 K CB 2.756 35.254 32.500 -0.004 0.000 1.265 353 K HN 0.612 nan 8.250 nan 0.000 0.432 354 L N 2.514 123.743 121.223 0.011 0.000 2.319 354 L HA 0.353 4.687 4.340 -0.011 0.000 0.280 354 L C -0.600 176.194 176.870 -0.127 0.000 1.099 354 L CA -0.798 54.029 54.840 -0.022 0.000 0.828 354 L CB 1.014 43.052 42.059 -0.035 0.000 1.150 354 L HN 0.245 nan 8.230 nan 0.000 0.442 355 V N 4.602 124.351 119.914 -0.274 0.000 2.487 355 V HA 0.415 4.528 4.120 -0.011 0.000 0.298 355 V C -0.061 175.840 176.094 -0.321 0.000 1.028 355 V CA -0.627 61.488 62.300 -0.307 0.000 0.860 355 V CB 2.305 33.904 31.823 -0.374 0.000 0.991 355 V HN 0.396 nan 8.190 nan 0.000 0.427 356 V N 5.169 124.977 119.914 -0.177 0.000 2.547 356 V HA 0.780 4.894 4.120 -0.011 0.000 0.299 356 V C -0.180 175.900 176.094 -0.023 0.000 1.040 356 V CA -0.242 61.983 62.300 -0.126 0.000 0.913 356 V CB 1.658 33.380 31.823 -0.169 0.000 0.992 356 V HN 1.100 nan 8.190 nan 0.000 0.449 357 E N 2.461 122.674 120.200 0.023 0.000 2.389 357 E HA 0.164 4.508 4.350 -0.011 0.000 0.281 357 E C -1.061 175.575 176.600 0.060 0.000 1.111 357 E CA -0.700 55.732 56.400 0.054 0.000 0.869 357 E CB 1.186 30.929 29.700 0.070 0.000 1.259 357 E HN 0.460 nan 8.360 nan 0.000 0.434 358 D N 0.659 121.092 120.400 0.055 0.000 2.792 358 D HA -0.200 4.433 4.640 -0.011 0.000 0.231 358 D C 0.800 177.133 176.300 0.055 0.000 1.160 358 D CA 2.314 56.344 54.000 0.049 0.000 0.697 358 D CB -1.306 39.517 40.800 0.038 0.000 1.070 358 D HN 1.210 nan 8.370 nan 0.000 0.426 359 G N -0.088 108.754 108.800 0.069 0.000 2.305 359 G HA2 -0.352 3.602 3.960 -0.011 0.000 0.287 359 G HA3 -0.352 3.602 3.960 -0.011 0.000 0.287 359 G C 0.161 175.088 174.900 0.046 0.000 1.036 359 G CA 1.207 46.357 45.100 0.082 0.000 0.887 359 G HN 0.469 nan 8.290 nan 0.000 0.505 360 K N -1.389 119.029 120.400 0.030 0.000 2.426 360 K HA 0.724 5.037 4.320 -0.011 0.000 0.251 360 K C -0.732 175.866 176.600 -0.003 0.000 0.941 360 K CA -0.823 55.479 56.287 0.024 0.000 0.808 360 K CB 3.105 35.641 32.500 0.060 0.000 1.265 360 K HN 0.201 nan 8.250 nan 0.000 0.432 361 V N 4.688 124.588 119.914 -0.023 0.000 2.495 361 V HA 0.543 4.656 4.120 -0.011 0.000 0.298 361 V C -1.075 175.041 176.094 0.036 0.000 1.031 361 V CA -0.150 62.105 62.300 -0.075 0.000 0.871 361 V CB 1.218 32.945 31.823 -0.161 0.000 0.988 361 V HN 0.899 nan 8.190 nan 0.000 0.432 362 H N 4.334 123.398 119.070 -0.009 0.000 2.985 362 H HA 0.816 5.365 4.556 -0.011 0.000 0.360 362 H C -0.580 174.800 175.328 0.085 0.000 1.221 362 H CA -0.615 55.450 56.048 0.028 0.000 1.121 362 H CB 1.937 31.709 29.762 0.018 0.000 1.854 362 H HN 0.724 nan 8.280 nan 0.000 0.551 363 A N 0.791 123.748 122.820 0.227 0.000 2.286 363 A HA 0.413 4.727 4.320 -0.011 0.000 0.286 363 A C -0.769 177.051 177.584 0.394 0.000 1.097 363 A CA -0.153 52.042 52.037 0.263 0.000 0.821 363 A CB 0.252 19.324 19.000 0.120 0.000 1.076 363 A HN 0.763 nan 8.150 nan 0.000 0.490 364 D N -0.829 119.835 120.400 0.441 0.000 2.855 364 D HA 0.581 5.215 4.640 -0.011 0.000 0.241 364 D C -1.267 175.354 176.300 0.535 0.000 1.277 364 D CA 0.049 54.289 54.000 0.400 0.000 0.918 364 D CB 1.012 41.962 40.800 0.250 0.000 1.462 364 D HN 0.564 nan 8.370 nan 0.000 0.559 365 Y N -0.036 120.420 120.300 0.261 0.000 2.750 365 Y HA 0.696 5.240 4.550 -0.011 0.000 0.335 365 Y C -2.981 173.047 175.900 0.213 0.000 1.252 365 Y CA -2.181 56.079 58.100 0.266 0.000 1.064 365 Y CB 0.181 38.889 38.460 0.413 0.000 1.321 365 Y HN 0.083 nan 8.280 nan 0.000 0.451 366 P HA 0.509 nan 4.420 nan 0.000 0.281 366 P C -1.296 175.953 177.300 -0.084 0.000 1.252 366 P CA -0.288 62.837 63.100 0.041 0.000 0.778 366 P CB 0.888 32.666 31.700 0.130 0.000 0.895 367 R N 0.340 120.739 120.500 -0.169 0.000 2.774 367 R HA 0.552 4.885 4.340 -0.011 0.000 0.279 367 R C -1.647 174.528 176.300 -0.209 0.000 1.022 367 R CA -1.047 54.908 56.100 -0.241 0.000 0.855 367 R CB 1.121 31.104 30.300 -0.528 0.000 1.279 367 R HN 0.363 nan 8.270 nan 0.000 0.485 368 E N 1.059 121.095 120.200 -0.273 0.000 2.248 368 E HA 0.476 4.820 4.350 -0.011 0.000 0.267 368 E C -1.519 174.879 176.600 -0.335 0.000 0.877 368 E CA -0.750 55.546 56.400 -0.172 0.000 0.759 368 E CB 1.494 31.136 29.700 -0.096 0.000 1.182 368 E HN 0.350 nan 8.360 nan 0.000 0.418 369 F N 2.940 122.864 119.950 -0.044 0.000 2.450 369 F HA 0.372 4.892 4.527 -0.011 0.000 0.328 369 F C 1.329 177.118 175.800 -0.018 0.000 1.068 369 F CA -0.615 57.368 58.000 -0.028 0.000 1.007 369 F CB 0.886 39.895 39.000 0.016 0.000 1.251 369 F HN 0.535 nan 8.300 nan 0.000 0.492 370 I N 1.031 121.690 120.570 0.149 0.000 2.546 370 I HA -0.131 4.033 4.170 -0.011 0.000 0.255 370 I C -0.063 176.120 176.117 0.110 0.000 1.163 370 I CA 0.931 62.262 61.300 0.052 0.000 1.457 370 I CB -0.303 37.660 38.000 -0.062 0.000 1.092 370 I HN 0.811 nan 8.210 nan 0.000 0.434 371 N N -0.561 118.258 118.700 0.198 0.000 3.465 371 N HA -0.012 4.722 4.740 -0.011 0.000 0.244 371 N C -0.254 175.365 175.510 0.183 0.000 1.454 371 N CA -0.424 52.730 53.050 0.173 0.000 0.865 371 N CB 0.273 38.861 38.487 0.167 0.000 1.439 371 N HN -0.042 nan 8.380 nan 0.000 0.480 372 K N -1.343 119.119 120.400 0.104 0.000 2.487 372 K HA 0.146 4.460 4.320 -0.011 0.000 0.192 372 K C -0.359 176.232 176.600 -0.015 0.000 1.027 372 K CA 0.635 56.945 56.287 0.038 0.000 1.054 372 K CB -0.085 32.423 32.500 0.013 0.000 0.824 372 K HN 0.329 nan 8.250 nan 0.000 0.510 373 D N 0.416 120.824 120.400 0.012 0.000 2.310 373 D HA -0.063 4.571 4.640 -0.011 0.000 0.212 373 D C -0.357 175.652 176.300 -0.486 0.000 0.965 373 D CA 0.968 54.841 54.000 -0.212 0.000 0.879 373 D CB 0.001 40.673 40.800 -0.213 0.000 0.921 373 D HN 0.293 nan 8.370 nan 0.000 0.510 374 Y N -0.942 119.315 120.300 -0.071 0.000 2.485 374 Y HA 0.613 5.157 4.550 -0.010 0.000 0.345 374 Y C 0.924 176.523 175.900 -0.501 0.000 0.998 374 Y CA -0.867 57.138 58.100 -0.158 0.000 1.059 374 Y CB 2.710 41.184 38.460 0.024 0.000 1.234 374 Y HN -0.179 nan 8.280 nan 0.000 0.461 375 G N 0.994 109.337 108.800 -0.762 0.000 2.548 375 G HA2 0.487 4.440 3.960 -0.011 0.000 0.301 375 G HA3 0.487 4.440 3.960 -0.011 0.000 0.301 375 G C -3.363 170.843 174.900 -1.157 0.000 1.349 375 G CA -1.620 42.587 45.100 -1.489 0.000 0.792 375 G HN 0.232 nan 8.290 nan 0.000 0.481 376 P HA 0.200 nan 4.420 nan 0.000 0.263 376 P C -2.301 174.941 177.300 -0.096 0.000 1.175 376 P CA -0.364 62.634 63.100 -0.171 0.000 0.761 376 P CB -0.069 31.606 31.700 -0.041 0.000 0.794 377 P HA 0.037 nan 4.420 nan 0.000 0.267 377 P C -0.157 177.183 177.300 0.066 0.000 1.200 377 P CA 0.377 63.518 63.100 0.068 0.000 0.772 377 P CB 0.239 32.024 31.700 0.140 0.000 0.855 378 T N -1.237 113.342 114.554 0.041 0.000 2.924 378 T HA 0.748 5.091 4.350 -0.011 0.000 0.291 378 T C -0.185 174.541 174.700 0.044 0.000 1.045 378 T CA -0.789 61.346 62.100 0.058 0.000 1.015 378 T CB 1.373 70.263 68.868 0.036 0.000 1.103 378 T HN 0.320 nan 8.240 nan 0.000 0.496 379 V N -1.790 118.144 119.914 0.033 0.000 3.130 379 V HA 0.724 4.838 4.120 -0.011 0.000 0.310 379 V C -0.810 175.281 176.094 -0.005 0.000 1.158 379 V CA -1.266 61.043 62.300 0.016 0.000 1.029 379 V CB 1.966 33.799 31.823 0.017 0.000 1.057 379 V HN 0.958 nan 8.190 nan 0.000 0.436 380 E N 1.652 121.842 120.200 -0.017 0.000 2.338 380 E HA 0.543 4.887 4.350 -0.011 0.000 0.272 380 E C -0.333 176.224 176.600 -0.072 0.000 1.029 380 E CA -0.051 56.324 56.400 -0.042 0.000 0.872 380 E CB 1.778 31.445 29.700 -0.056 0.000 1.015 380 E HN 1.155 nan 8.360 nan 0.000 0.417 381 V N 0.179 120.057 119.914 -0.060 0.000 3.087 381 V HA 0.682 4.796 4.120 -0.011 0.000 0.306 381 V C -0.648 175.526 176.094 0.132 0.000 1.187 381 V CA -0.811 61.482 62.300 -0.013 0.000 0.999 381 V CB 2.170 33.981 31.823 -0.020 0.000 1.049 381 V HN 0.959 nan 8.190 nan 0.000 0.431 382 H N 0.000 119.258 119.070 0.313 0.000 2.539 382 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 382 H CA 0.000 56.191 56.048 0.238 0.000 1.023 382 H CB 0.000 29.875 29.762 0.189 0.000 1.292 382 H HN 0.000 nan 8.280 nan 0.000 0.496