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 2pnz_1_A DATA FIRST_RESID 9 DATA SEQUENCE KLIDENGRRI DGRKKYELRP IKMEVGVLKN ANGSAYIEWG KNKIIAAVYG DATA SEQUENCE PRELHPKHLQ RPDRAILRVR YNMAPFSVEE RKKPGPDRRS IEISKVIKGA DATA SEQUENCE LEPALILEMF PRTAIDVFIE VLQADAGTRV AGITAASLAL ADAGIPMRDL DATA SEQUENCE VAACAAGKIE GEIVLDLNKE EDNYGEADVP VAIMPLKNDI TLLQMDGYLT DATA SEQUENCE KDEFIEAVKL AIKGAKAVYQ KQREALKEKY LKIAQE 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.510 176.600 -0.149 0.000 0.988 9 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 9 K CB 0.000 32.429 32.500 -0.118 0.000 1.064 10 L N 5.420 126.585 121.223 -0.097 0.000 2.318 10 L HA 0.426 4.767 4.340 0.003 0.000 0.277 10 L C 1.257 178.098 176.870 -0.048 0.000 1.008 10 L CA -0.541 54.260 54.840 -0.065 0.000 0.846 10 L CB 1.060 43.093 42.059 -0.043 0.000 1.220 10 L HN 0.652 nan 8.230 nan 0.000 0.423 11 I N -0.865 119.683 120.570 -0.038 0.000 2.830 11 I HA 0.017 4.188 4.170 0.003 0.000 0.263 11 I C -0.275 175.838 176.117 -0.006 0.000 1.230 11 I CA 0.712 62.008 61.300 -0.008 0.000 1.480 11 I CB -0.204 37.813 38.000 0.028 0.000 1.095 11 I HN 0.461 nan 8.210 nan 0.000 0.455 12 D N 1.859 122.250 120.400 -0.015 0.000 2.542 12 D HA 0.562 5.204 4.640 0.003 0.000 0.252 12 D C -0.680 175.606 176.300 -0.023 0.000 1.222 12 D CA 0.053 54.039 54.000 -0.023 0.000 0.895 12 D CB 1.645 42.429 40.800 -0.027 0.000 1.207 12 D HN -0.021 nan 8.370 nan 0.000 0.558 13 E N 1.649 121.835 120.200 -0.024 0.000 3.397 13 E HA 0.211 4.562 4.350 0.003 0.000 0.380 13 E C -1.784 174.805 176.600 -0.018 0.000 0.989 13 E CA -0.464 55.924 56.400 -0.021 0.000 0.783 13 E CB 0.573 30.262 29.700 -0.019 0.000 1.334 13 E HN 0.248 nan 8.360 nan 0.000 0.457 14 N N 1.671 120.360 118.700 -0.018 0.000 2.747 14 N HA 0.270 5.012 4.740 0.003 0.000 0.262 14 N C -0.567 174.931 175.510 -0.020 0.000 1.261 14 N CA 0.015 53.053 53.050 -0.019 0.000 0.809 14 N CB 1.307 39.786 38.487 -0.014 0.000 1.450 14 N HN 0.461 nan 8.380 nan 0.000 0.560 15 G N 2.512 111.295 108.800 -0.029 0.000 3.741 15 G HA2 0.158 4.119 3.960 0.003 0.000 0.263 15 G HA3 0.158 4.119 3.960 0.003 0.000 0.263 15 G C 0.291 175.159 174.900 -0.055 0.000 1.175 15 G CA -0.253 44.821 45.100 -0.045 0.000 1.642 15 G HN 0.323 nan 8.290 nan 0.000 0.644 16 R N 0.407 120.885 120.500 -0.037 0.000 2.404 16 R HA 0.421 4.763 4.340 0.003 0.000 0.291 16 R C 0.459 176.743 176.300 -0.027 0.000 1.025 16 R CA -0.446 55.635 56.100 -0.031 0.000 0.991 16 R CB 1.432 31.721 30.300 -0.019 0.000 1.053 16 R HN 0.298 nan 8.270 nan 0.000 0.479 17 R N 1.564 122.050 120.500 -0.023 0.000 2.541 17 R HA 0.227 4.569 4.340 0.003 0.000 0.254 17 R C 1.617 177.918 176.300 0.001 0.000 1.130 17 R CA -0.652 55.442 56.100 -0.010 0.000 1.152 17 R CB 0.482 30.779 30.300 -0.006 0.000 1.222 17 R HN 0.535 nan 8.270 nan 0.000 0.579 18 I N 1.174 121.751 120.570 0.011 0.000 2.264 18 I HA -0.286 3.886 4.170 0.003 0.000 0.248 18 I C 1.458 177.585 176.117 0.017 0.000 1.111 18 I CA 1.564 62.872 61.300 0.014 0.000 1.382 18 I CB -0.268 37.745 38.000 0.022 0.000 1.060 18 I HN 0.645 nan 8.210 nan 0.000 0.418 19 D N -0.326 120.088 120.400 0.023 0.000 2.339 19 D HA 0.082 4.724 4.640 0.003 0.000 0.217 19 D C 1.493 177.804 176.300 0.018 0.000 1.050 19 D CA 0.843 54.858 54.000 0.025 0.000 0.856 19 D CB 0.247 41.069 40.800 0.036 0.000 0.922 19 D HN 0.339 nan 8.370 nan 0.000 0.518 20 G N 0.561 109.367 108.800 0.011 0.000 2.184 20 G HA2 -0.238 3.724 3.960 0.003 0.000 0.206 20 G HA3 -0.238 3.724 3.960 0.003 0.000 0.206 20 G C 0.086 174.986 174.900 -0.000 0.000 0.995 20 G CA -0.266 44.836 45.100 0.004 0.000 0.651 20 G HN 0.492 nan 8.290 nan 0.000 0.511 21 R N 1.035 121.536 120.500 0.003 0.000 2.490 21 R HA 0.553 4.894 4.340 0.003 0.000 0.280 21 R C 0.331 176.614 176.300 -0.028 0.000 1.077 21 R CA -0.290 55.809 56.100 -0.002 0.000 1.065 21 R CB 1.075 31.384 30.300 0.015 0.000 1.003 21 R HN 0.222 nan 8.270 nan 0.000 0.470 22 K N 1.718 122.094 120.400 -0.039 0.000 2.187 22 K HA 0.012 4.333 4.320 0.003 0.000 0.247 22 K C 1.036 177.543 176.600 -0.155 0.000 1.019 22 K CA -0.264 55.969 56.287 -0.089 0.000 0.893 22 K CB 0.549 33.009 32.500 -0.066 0.000 1.025 22 K HN 0.474 nan 8.250 nan 0.000 0.500 23 K N 0.392 120.592 120.400 -0.333 0.000 2.113 23 K HA -0.184 4.137 4.320 0.003 0.000 0.208 23 K C 0.842 177.191 176.600 -0.419 0.000 1.047 23 K CA 1.789 57.767 56.287 -0.515 0.000 0.928 23 K CB -0.065 31.845 32.500 -0.983 0.000 0.716 23 K HN 0.445 nan 8.250 nan 0.000 0.446 24 Y N 0.191 120.505 120.300 0.024 0.000 2.681 24 Y HA 0.278 4.829 4.550 0.002 0.000 0.267 24 Y C -0.041 175.874 175.900 0.024 0.000 1.166 24 Y CA -0.770 57.344 58.100 0.024 0.000 1.209 24 Y CB -0.091 38.378 38.460 0.016 0.000 1.161 24 Y HN -0.002 nan 8.280 nan 0.000 0.534 25 E N 1.094 121.353 120.200 0.099 0.000 2.277 25 E HA 0.512 4.863 4.350 0.003 0.000 0.274 25 E C -0.947 175.698 176.600 0.075 0.000 1.022 25 E CA -0.463 55.979 56.400 0.070 0.000 0.853 25 E CB 0.888 30.608 29.700 0.033 0.000 1.086 25 E HN 0.245 nan 8.360 nan 0.000 0.397 26 L N 3.285 124.537 121.223 0.050 0.000 2.360 26 L HA 0.481 4.822 4.340 0.003 0.000 0.271 26 L C 0.748 177.633 176.870 0.026 0.000 1.057 26 L CA -0.854 54.015 54.840 0.049 0.000 0.803 26 L CB 1.167 43.191 42.059 -0.058 0.000 1.207 26 L HN 0.559 nan 8.230 nan 0.000 0.445 27 R N 1.360 121.913 120.500 0.088 0.000 2.784 27 R HA 0.153 4.494 4.340 0.003 0.000 0.266 27 R C -2.235 174.040 176.300 -0.042 0.000 1.044 27 R CA -1.372 54.778 56.100 0.084 0.000 1.151 27 R CB -0.008 30.444 30.300 0.253 0.000 1.037 27 R HN 0.311 nan 8.270 nan 0.000 0.478 28 P HA -0.011 nan 4.420 nan 0.000 0.263 28 P C -0.792 176.434 177.300 -0.123 0.000 1.195 28 P CA 0.750 63.812 63.100 -0.063 0.000 0.762 28 P CB 0.369 32.060 31.700 -0.015 0.000 0.799 29 I N 3.698 124.142 120.570 -0.210 0.000 2.418 29 I HA 0.368 4.540 4.170 0.003 0.000 0.287 29 I C 0.238 176.260 176.117 -0.157 0.000 1.008 29 I CA -0.732 60.407 61.300 -0.269 0.000 1.104 29 I CB 1.791 39.465 38.000 -0.542 0.000 1.264 29 I HN 0.108 nan 8.210 nan 0.000 0.438 30 K N 7.896 128.237 120.400 -0.100 0.000 2.316 30 K HA 0.795 5.117 4.320 0.003 0.000 0.251 30 K C -0.935 175.625 176.600 -0.066 0.000 0.934 30 K CA -0.769 55.483 56.287 -0.060 0.000 0.802 30 K CB 2.576 35.072 32.500 -0.006 0.000 1.171 30 K HN 0.608 nan 8.250 nan 0.000 0.426 31 M N 0.139 119.715 119.600 -0.039 0.000 2.326 31 M HA 0.503 4.984 4.480 0.003 0.000 0.292 31 M C -1.291 175.021 176.300 0.019 0.000 1.081 31 M CA -0.755 54.532 55.300 -0.022 0.000 0.919 31 M CB 2.398 34.977 32.600 -0.035 0.000 1.634 31 M HN 0.550 nan 8.290 nan 0.000 0.451 32 E N 2.080 122.324 120.200 0.073 0.000 2.266 32 E HA 0.725 5.077 4.350 0.003 0.000 0.268 32 E C -1.913 174.722 176.600 0.059 0.000 0.879 32 E CA -0.839 55.605 56.400 0.074 0.000 0.762 32 E CB 3.177 32.950 29.700 0.122 0.000 1.199 32 E HN 0.671 nan 8.360 nan 0.000 0.422 33 V N 2.275 122.192 119.914 0.006 0.000 2.769 33 V HA 0.614 4.736 4.120 0.003 0.000 0.312 33 V C 0.399 176.479 176.094 -0.023 0.000 1.058 33 V CA 0.449 62.739 62.300 -0.016 0.000 0.952 33 V CB 1.673 33.454 31.823 -0.069 0.000 1.019 33 V HN 0.997 nan 8.190 nan 0.000 0.445 34 G N 2.941 111.727 108.800 -0.022 0.000 2.341 34 G HA2 -0.118 3.844 3.960 0.003 0.000 0.278 34 G HA3 -0.118 3.844 3.960 0.003 0.000 0.278 34 G C 0.161 175.052 174.900 -0.016 0.000 1.111 34 G CA 0.344 45.426 45.100 -0.030 0.000 0.982 34 G HN 1.638 nan 8.290 nan 0.000 0.502 35 V N -2.796 117.118 119.914 -0.000 0.000 3.621 35 V HA 0.693 4.814 4.120 0.003 0.000 0.285 35 V C 0.842 176.928 176.094 -0.014 0.000 1.346 35 V CA 0.403 62.699 62.300 -0.006 0.000 1.104 35 V CB 0.057 31.884 31.823 0.006 0.000 0.913 35 V HN 0.463 nan 8.190 nan 0.000 0.432 36 L N 0.401 121.617 121.223 -0.013 0.000 2.370 36 L HA 0.540 4.882 4.340 0.003 0.000 0.266 36 L C 0.922 177.777 176.870 -0.025 0.000 1.002 36 L CA -0.503 54.330 54.840 -0.012 0.000 0.818 36 L CB 2.382 44.443 42.059 0.003 0.000 1.325 36 L HN -0.044 nan 8.230 nan 0.000 0.418 37 K N 1.331 121.723 120.400 -0.014 0.000 2.099 37 K HA 0.030 4.352 4.320 0.003 0.000 0.203 37 K C 1.248 177.838 176.600 -0.018 0.000 1.047 37 K CA 0.770 57.048 56.287 -0.015 0.000 0.963 37 K CB 0.253 32.751 32.500 -0.004 0.000 0.759 37 K HN 0.627 nan 8.250 nan 0.000 0.451 38 N N 1.088 119.792 118.700 0.008 0.000 2.135 38 N HA -0.065 4.676 4.740 0.003 0.000 0.186 38 N C 0.481 175.932 175.510 -0.097 0.000 1.027 38 N CA 0.802 53.880 53.050 0.047 0.000 0.849 38 N CB -0.271 38.310 38.487 0.155 0.000 1.002 38 N HN 0.201 nan 8.380 nan 0.000 0.425 39 A N 1.419 124.108 122.820 -0.218 0.000 2.555 39 A HA -0.036 4.285 4.320 0.003 0.000 0.233 39 A C 1.022 178.303 177.584 -0.505 0.000 1.060 39 A CA 0.062 51.681 52.037 -0.696 0.000 0.759 39 A CB -0.096 18.707 19.000 -0.327 0.000 0.995 39 A HN 0.345 nan 8.150 nan 0.000 0.506 40 N N 0.569 118.901 118.700 -0.613 0.000 2.120 40 N HA 0.113 4.854 4.740 0.003 0.000 0.188 40 N C 0.810 176.210 175.510 -0.183 0.000 1.024 40 N CA 1.647 54.527 53.050 -0.284 0.000 0.852 40 N CB 0.019 38.375 38.487 -0.218 0.000 1.003 40 N HN 0.848 nan 8.380 nan 0.000 0.424 41 G N -1.414 107.279 108.800 -0.180 0.000 2.660 41 G HA2 0.606 4.567 3.960 0.003 0.000 0.294 41 G HA3 0.606 4.567 3.960 0.003 0.000 0.294 41 G C -1.436 173.419 174.900 -0.075 0.000 1.369 41 G CA -0.455 44.586 45.100 -0.099 0.000 0.912 41 G HN 0.157 nan 8.290 nan 0.000 0.479 42 S N -1.325 114.354 115.700 -0.035 0.000 2.567 42 S HA 0.918 5.390 4.470 0.003 0.000 0.270 42 S C -0.725 173.892 174.600 0.028 0.000 1.152 42 S CA -0.115 58.090 58.200 0.007 0.000 0.835 42 S CB 1.601 64.807 63.200 0.010 0.000 1.115 42 S HN 2.397 nan 8.310 nan 0.000 0.459 43 A N 0.787 123.649 122.820 0.070 0.000 2.606 43 A HA 0.822 5.144 4.320 0.003 0.000 0.293 43 A C -2.042 175.643 177.584 0.169 0.000 1.082 43 A CA -0.718 51.371 52.037 0.087 0.000 0.685 43 A CB 1.323 20.356 19.000 0.055 0.000 1.284 43 A HN 1.667 nan 8.150 nan 0.000 0.408 44 Y N 0.679 120.997 120.300 0.031 0.000 2.462 44 Y HA 0.783 5.334 4.550 0.003 0.000 0.346 44 Y C -1.148 174.787 175.900 0.058 0.000 0.976 44 Y CA -1.242 56.885 58.100 0.045 0.000 1.044 44 Y CB 1.542 40.021 38.460 0.033 0.000 1.230 44 Y HN 0.803 nan 8.280 nan 0.000 0.455 45 I N 5.199 125.321 120.570 -0.746 0.000 2.569 45 I HA 0.395 4.567 4.170 0.003 0.000 0.290 45 I C -1.522 174.207 176.117 -0.646 0.000 1.088 45 I CA -0.551 60.438 61.300 -0.519 0.000 1.047 45 I CB 1.723 39.667 38.000 -0.094 0.000 1.237 45 I HN 0.745 nan 8.210 nan 0.000 0.421 46 E N 7.570 127.542 120.200 -0.380 0.000 2.114 46 E HA 0.186 4.538 4.350 0.003 0.000 0.266 46 E C -1.691 174.938 176.600 0.049 0.000 0.896 46 E CA -0.507 55.821 56.400 -0.121 0.000 0.750 46 E CB 1.450 31.132 29.700 -0.030 0.000 1.121 46 E HN 0.397 nan 8.360 nan 0.000 0.413 47 W N 4.427 125.678 121.300 -0.082 0.000 2.485 47 W HA 0.417 5.078 4.660 0.002 0.000 0.297 47 W C 0.151 176.664 176.519 -0.011 0.000 0.999 47 W CA -0.375 56.948 57.345 -0.038 0.000 1.512 47 W CB 0.136 29.577 29.460 -0.032 0.000 1.322 47 W HN 0.760 nan 8.180 nan 0.000 0.419 48 G N 4.715 113.720 108.800 0.342 0.000 2.512 48 G HA2 -0.331 3.631 3.960 0.003 0.000 0.240 48 G HA3 -0.331 3.631 3.960 0.003 0.000 0.240 48 G C 0.921 175.908 174.900 0.146 0.000 1.246 48 G CA 0.230 45.468 45.100 0.231 0.000 0.919 48 G HN 0.419 nan 8.290 nan 0.000 0.577 49 K N 1.288 121.758 120.400 0.116 0.000 2.519 49 K HA -0.041 4.281 4.320 0.003 0.000 0.196 49 K C 0.751 177.404 176.600 0.089 0.000 1.041 49 K CA 0.597 56.940 56.287 0.093 0.000 0.954 49 K CB -0.409 32.136 32.500 0.075 0.000 0.774 49 K HN 0.436 nan 8.250 nan 0.000 0.480 50 N N 2.477 121.232 118.700 0.091 0.000 2.458 50 N HA 0.011 4.753 4.740 0.003 0.000 0.258 50 N C -0.506 175.047 175.510 0.072 0.000 1.219 50 N CA 0.703 53.795 53.050 0.069 0.000 0.902 50 N CB 0.597 39.103 38.487 0.033 0.000 1.076 50 N HN 0.079 nan 8.380 nan 0.000 0.455 51 K N 2.507 122.952 120.400 0.074 0.000 2.640 51 K HA 0.497 4.819 4.320 0.003 0.000 0.245 51 K C -0.836 175.827 176.600 0.105 0.000 0.962 51 K CA -0.220 56.121 56.287 0.090 0.000 0.896 51 K CB 1.340 33.983 32.500 0.239 0.000 1.147 51 K HN 0.407 nan 8.250 nan 0.000 0.445 52 I N 3.729 124.297 120.570 -0.003 0.000 2.545 52 I HA 0.467 4.639 4.170 0.003 0.000 0.292 52 I C -0.833 175.358 176.117 0.123 0.000 1.040 52 I CA -1.094 60.241 61.300 0.058 0.000 1.068 52 I CB 1.999 40.017 38.000 0.030 0.000 1.251 52 I HN 0.515 nan 8.210 nan 0.000 0.424 53 I N 5.045 125.725 120.570 0.184 0.000 2.441 53 I HA 0.777 4.948 4.170 0.003 0.000 0.295 53 I C -0.579 175.627 176.117 0.150 0.000 0.994 53 I CA -0.227 61.206 61.300 0.223 0.000 1.144 53 I CB 1.464 39.603 38.000 0.232 0.000 1.314 53 I HN 0.704 nan 8.210 nan 0.000 0.445 54 A N 6.166 129.073 122.820 0.144 0.000 2.356 54 A HA 0.927 5.249 4.320 0.003 0.000 0.310 54 A C -1.113 176.549 177.584 0.130 0.000 1.075 54 A CA -0.408 51.708 52.037 0.132 0.000 0.746 54 A CB 1.437 20.499 19.000 0.103 0.000 1.221 54 A HN 0.896 nan 8.150 nan 0.000 0.443 55 A N 1.486 124.412 122.820 0.176 0.000 2.401 55 A HA 0.787 5.109 4.320 0.003 0.000 0.310 55 A C -1.050 176.633 177.584 0.164 0.000 1.075 55 A CA -0.523 51.614 52.037 0.167 0.000 0.746 55 A CB 1.546 20.719 19.000 0.288 0.000 1.277 55 A HN 1.241 nan 8.150 nan 0.000 0.425 56 V N 1.752 121.677 119.914 0.017 0.000 2.656 56 V HA 0.548 4.669 4.120 0.003 0.000 0.307 56 V C -1.538 174.481 176.094 -0.126 0.000 1.051 56 V CA -0.370 61.930 62.300 0.001 0.000 0.893 56 V CB 1.538 33.333 31.823 -0.047 0.000 0.999 56 V HN 0.789 nan 8.190 nan 0.000 0.426 57 Y N 2.099 122.404 120.300 0.009 0.000 2.391 57 Y HA 0.745 5.296 4.550 0.002 0.000 0.341 57 Y C 0.747 176.613 175.900 -0.058 0.000 0.965 57 Y CA -0.157 57.948 58.100 0.008 0.000 1.067 57 Y CB 2.512 41.026 38.460 0.089 0.000 1.199 57 Y HN 0.674 nan 8.280 nan 0.000 0.450 58 G N 1.785 110.600 108.800 0.025 0.000 2.451 58 G HA2 0.215 4.176 3.960 0.003 0.000 0.188 58 G HA3 0.215 4.176 3.960 0.003 0.000 0.188 58 G C -2.498 172.292 174.900 -0.183 0.000 1.512 58 G CA -0.458 44.614 45.100 -0.047 0.000 0.679 58 G HN 0.386 nan 8.290 nan 0.000 0.640 59 P HA 0.336 nan 4.420 nan 0.000 0.271 59 P C -0.636 176.598 177.300 -0.109 0.000 1.216 59 P CA 0.197 63.156 63.100 -0.234 0.000 0.771 59 P CB 0.872 32.307 31.700 -0.441 0.000 0.864 60 R N 0.749 121.217 120.500 -0.053 0.000 2.836 60 R HA 0.448 4.790 4.340 0.003 0.000 0.269 60 R C -0.728 175.543 176.300 -0.049 0.000 1.010 60 R CA -1.022 55.064 56.100 -0.024 0.000 0.930 60 R CB 0.916 31.228 30.300 0.020 0.000 1.218 60 R HN 0.198 nan 8.270 nan 0.000 0.473 61 E N 1.766 121.930 120.200 -0.060 0.000 3.111 61 E HA -0.139 4.212 4.350 0.003 0.000 0.230 61 E C -0.329 176.130 176.600 -0.234 0.000 1.035 61 E CA 0.587 56.895 56.400 -0.152 0.000 0.944 61 E CB 0.221 29.851 29.700 -0.116 0.000 0.919 61 E HN 0.359 nan 8.360 nan 0.000 0.554 62 L N 6.143 127.214 121.223 -0.252 0.000 2.500 62 L HA -0.025 4.316 4.340 0.003 0.000 0.272 62 L C 0.661 177.173 176.870 -0.596 0.000 1.149 62 L CA 0.008 54.697 54.840 -0.253 0.000 0.897 62 L CB 0.110 42.067 42.059 -0.169 0.000 1.178 62 L HN 0.411 nan 8.230 nan 0.000 0.473 63 H N 5.080 124.133 119.070 -0.027 0.000 2.511 63 H HA 0.422 4.979 4.556 0.003 0.000 0.346 63 H C -2.068 173.214 175.328 -0.076 0.000 1.128 63 H CA -1.874 54.146 56.048 -0.047 0.000 1.342 63 H CB 0.818 30.566 29.762 -0.024 0.000 1.470 63 H HN 0.455 nan 8.280 nan 0.000 0.546 64 P HA 0.238 nan 4.420 nan 0.000 0.283 64 P C 0.463 177.746 177.300 -0.029 0.000 1.271 64 P CA -0.762 62.402 63.100 0.106 0.000 0.841 64 P CB 2.030 33.756 31.700 0.042 0.000 1.122 65 K N 0.280 120.768 120.400 0.147 0.000 2.077 65 K HA -0.254 4.068 4.320 0.003 0.000 0.213 65 K C 1.925 178.512 176.600 -0.021 0.000 1.051 65 K CA 2.465 58.789 56.287 0.062 0.000 0.929 65 K CB -0.818 31.760 32.500 0.130 0.000 0.715 65 K HN 0.707 nan 8.250 nan 0.000 0.451 66 H N -0.590 118.516 119.070 0.060 0.000 2.568 66 H HA -0.015 4.543 4.556 0.002 0.000 0.281 66 H C 1.221 176.566 175.328 0.030 0.000 1.028 66 H CA 0.877 56.948 56.048 0.039 0.000 1.199 66 H CB -0.342 29.441 29.762 0.034 0.000 1.352 66 H HN 0.177 nan 8.280 nan 0.000 0.605 67 L N -0.057 120.978 121.223 -0.313 0.000 2.477 67 L HA 0.076 4.417 4.340 0.003 0.000 0.220 67 L C 0.871 177.698 176.870 -0.072 0.000 1.106 67 L CA -0.010 54.712 54.840 -0.197 0.000 0.851 67 L CB -0.130 41.774 42.059 -0.258 0.000 0.994 67 L HN 0.319 nan 8.230 nan 0.000 0.462 68 Q N 1.295 121.062 119.800 -0.055 0.000 2.395 68 Q HA 0.157 4.499 4.340 0.003 0.000 0.271 68 Q C -0.318 175.680 176.000 -0.003 0.000 1.026 68 Q CA 0.326 56.110 55.803 -0.032 0.000 0.900 68 Q CB 0.691 29.413 28.738 -0.026 0.000 1.266 68 Q HN 0.253 nan 8.270 nan 0.000 0.430 69 R N 1.997 122.498 120.500 0.001 0.000 2.393 69 R HA 0.203 4.545 4.340 0.003 0.000 0.310 69 R C -1.794 174.513 176.300 0.013 0.000 0.968 69 R CA -1.957 54.150 56.100 0.011 0.000 0.867 69 R CB 1.037 31.344 30.300 0.012 0.000 1.124 69 R HN 0.410 nan 8.270 nan 0.000 0.450 70 P HA -0.126 nan 4.420 nan 0.000 0.223 70 P C 0.221 177.527 177.300 0.009 0.000 1.151 70 P CA 1.108 64.215 63.100 0.012 0.000 0.787 70 P CB 0.305 32.012 31.700 0.013 0.000 0.788 71 D N -1.126 119.279 120.400 0.008 0.000 2.417 71 D HA 0.030 4.671 4.640 0.003 0.000 0.207 71 D C 0.652 176.954 176.300 0.003 0.000 1.075 71 D CA 0.160 54.161 54.000 0.002 0.000 0.851 71 D CB 0.226 41.026 40.800 0.000 0.000 0.976 71 D HN 0.250 nan 8.370 nan 0.000 0.505 72 R N -0.481 120.028 120.500 0.016 0.000 2.643 72 R HA 0.702 5.043 4.340 0.003 0.000 0.269 72 R C -0.880 175.449 176.300 0.047 0.000 1.037 72 R CA -0.940 55.177 56.100 0.029 0.000 0.894 72 R CB 1.149 31.463 30.300 0.023 0.000 1.238 72 R HN -0.093 nan 8.270 nan 0.000 0.459 73 A N 3.093 125.965 122.820 0.087 0.000 2.547 73 A HA 0.307 4.628 4.320 0.003 0.000 0.233 73 A C 0.603 178.212 177.584 0.043 0.000 1.067 73 A CA -0.255 51.833 52.037 0.084 0.000 0.763 73 A CB -0.157 18.930 19.000 0.145 0.000 1.007 73 A HN 0.730 nan 8.150 nan 0.000 0.506 74 I N -0.404 120.175 120.570 0.016 0.000 2.607 74 I HA 0.660 4.831 4.170 0.003 0.000 0.305 74 I C -0.535 175.576 176.117 -0.010 0.000 0.995 74 I CA -0.905 60.396 61.300 0.002 0.000 1.148 74 I CB 1.441 39.435 38.000 -0.010 0.000 1.323 74 I HN 0.562 nan 8.210 nan 0.000 0.461 75 L N 5.109 126.324 121.223 -0.013 0.000 2.296 75 L HA 0.566 4.907 4.340 0.003 0.000 0.286 75 L C -0.599 176.244 176.870 -0.046 0.000 1.023 75 L CA -0.555 54.267 54.840 -0.031 0.000 0.812 75 L CB 1.066 43.115 42.059 -0.018 0.000 1.223 75 L HN 0.799 nan 8.230 nan 0.000 0.421 76 R N 3.743 124.194 120.500 -0.082 0.000 2.599 76 R HA 0.678 5.020 4.340 0.003 0.000 0.295 76 R C -1.389 174.824 176.300 -0.145 0.000 0.963 76 R CA -0.739 55.306 56.100 -0.091 0.000 0.883 76 R CB 2.632 32.878 30.300 -0.089 0.000 1.171 76 R HN 0.339 nan 8.270 nan 0.000 0.450 77 V N 2.970 122.829 119.914 -0.092 0.000 2.656 77 V HA 0.516 4.638 4.120 0.003 0.000 0.307 77 V C -0.278 175.808 176.094 -0.014 0.000 1.051 77 V CA -0.855 61.395 62.300 -0.085 0.000 0.893 77 V CB 2.065 33.873 31.823 -0.024 0.000 0.999 77 V HN 0.617 nan 8.190 nan 0.000 0.426 78 R N 3.270 123.784 120.500 0.022 0.000 2.473 78 R HA 0.347 4.688 4.340 0.003 0.000 0.303 78 R C -2.052 174.382 176.300 0.223 0.000 1.002 78 R CA -0.528 55.674 56.100 0.170 0.000 0.884 78 R CB 1.619 32.100 30.300 0.301 0.000 1.173 78 R HN 0.801 nan 8.270 nan 0.000 0.464 79 Y N 4.253 124.592 120.300 0.066 0.000 2.320 79 Y HA 0.425 4.977 4.550 0.003 0.000 0.334 79 Y C -1.030 174.893 175.900 0.038 0.000 1.055 79 Y CA -0.260 57.869 58.100 0.048 0.000 1.143 79 Y CB 1.060 39.530 38.460 0.018 0.000 1.193 79 Y HN 0.731 nan 8.280 nan 0.000 0.477 80 N N 5.302 123.705 118.700 -0.494 0.000 2.308 80 N HA 0.428 5.169 4.740 0.003 0.000 0.283 80 N C -1.794 173.414 175.510 -0.504 0.000 1.105 80 N CA -0.680 52.168 53.050 -0.336 0.000 0.840 80 N CB 1.511 39.911 38.487 -0.145 0.000 1.633 80 N HN 0.628 nan 8.380 nan 0.000 0.476 81 M N 2.146 121.538 119.600 -0.348 0.000 2.268 81 M HA 0.568 5.050 4.480 0.003 0.000 0.344 81 M C -0.019 176.109 176.300 -0.286 0.000 1.106 81 M CA -1.039 54.084 55.300 -0.295 0.000 1.010 81 M CB 1.644 34.130 32.600 -0.190 0.000 1.649 81 M HN 0.627 nan 8.290 nan 0.000 0.443 82 A N 3.776 126.365 122.820 -0.385 0.000 2.407 82 A HA 0.367 4.689 4.320 0.003 0.000 0.248 82 A C -1.745 175.462 177.584 -0.629 0.000 1.082 82 A CA -1.202 50.449 52.037 -0.643 0.000 0.785 82 A CB -0.303 17.978 19.000 -1.199 0.000 1.020 82 A HN 0.627 nan 8.150 nan 0.000 0.489 83 P HA -0.202 nan 4.420 nan 0.000 0.217 83 P C 0.731 177.915 177.300 -0.194 0.000 1.151 83 P CA 1.866 64.805 63.100 -0.268 0.000 0.849 83 P CB -0.107 31.506 31.700 -0.146 0.000 0.787 84 F N -2.466 117.479 119.950 -0.008 0.000 2.732 84 F HA 0.291 4.819 4.527 0.002 0.000 0.303 84 F C 1.630 177.430 175.800 0.001 0.000 1.110 84 F CA 0.086 58.085 58.000 -0.002 0.000 1.355 84 F CB -1.051 37.948 39.000 -0.001 0.000 1.081 84 F HN -0.139 nan 8.300 nan 0.000 0.565 85 S N 0.090 115.797 115.700 0.013 0.000 2.458 85 S HA 0.113 4.585 4.470 0.003 0.000 0.223 85 S C 0.705 175.344 174.600 0.064 0.000 1.019 85 S CA 0.351 58.600 58.200 0.082 0.000 0.937 85 S CB -0.911 62.255 63.200 -0.057 0.000 0.788 85 S HN 0.223 nan 8.310 nan 0.000 0.511 86 V N -0.490 119.441 119.914 0.028 0.000 2.966 86 V HA 0.490 4.612 4.120 0.003 0.000 0.317 86 V C 1.355 177.473 176.094 0.041 0.000 1.070 86 V CA -0.850 61.464 62.300 0.024 0.000 1.008 86 V CB 1.288 33.112 31.823 0.001 0.000 1.070 86 V HN 0.210 nan 8.190 nan 0.000 0.457 87 E N 0.050 120.270 120.200 0.032 0.000 2.077 87 E HA -0.121 4.231 4.350 0.003 0.000 0.193 87 E C 0.336 176.953 176.600 0.029 0.000 0.989 87 E CA 1.061 57.481 56.400 0.034 0.000 0.800 87 E CB 0.266 29.981 29.700 0.025 0.000 0.746 87 E HN 0.771 nan 8.360 nan 0.000 0.452 88 E N 1.542 121.753 120.200 0.018 0.000 2.130 88 E HA 0.076 4.427 4.350 0.003 0.000 0.284 88 E C -0.317 176.292 176.600 0.014 0.000 1.018 88 E CA -0.269 56.140 56.400 0.015 0.000 0.817 88 E CB 0.977 30.681 29.700 0.007 0.000 1.078 88 E HN 0.100 nan 8.360 nan 0.000 0.396 89 R N 3.276 123.789 120.500 0.022 0.000 2.504 89 R HA -0.077 4.264 4.340 0.003 0.000 0.291 89 R C 0.001 176.300 176.300 -0.002 0.000 0.974 89 R CA 0.515 56.627 56.100 0.020 0.000 1.077 89 R CB 0.272 30.592 30.300 0.033 0.000 0.926 89 R HN 0.356 nan 8.270 nan 0.000 0.407 90 K N 4.510 124.896 120.400 -0.024 0.000 2.211 90 K HA 0.059 4.380 4.320 0.003 0.000 0.275 90 K C -0.396 176.179 176.600 -0.042 0.000 1.024 90 K CA -0.472 55.794 56.287 -0.035 0.000 0.887 90 K CB 0.804 33.272 32.500 -0.054 0.000 1.084 90 K HN 0.475 nan 8.250 nan 0.000 0.463 91 K N 5.577 125.960 120.400 -0.029 0.000 2.511 91 K HA 0.035 4.357 4.320 0.003 0.000 0.280 91 K C -2.288 174.286 176.600 -0.043 0.000 1.008 91 K CA -0.841 55.429 56.287 -0.028 0.000 1.050 91 K CB 0.335 32.824 32.500 -0.017 0.000 0.889 91 K HN 0.271 nan 8.250 nan 0.000 0.484 92 P HA 0.104 nan 4.420 nan 0.000 0.268 92 P C -0.409 176.863 177.300 -0.046 0.000 1.208 92 P CA 0.395 63.458 63.100 -0.063 0.000 0.777 92 P CB 0.698 32.365 31.700 -0.054 0.000 0.875 93 G N 1.236 110.006 108.800 -0.050 0.000 2.617 93 G HA2 0.036 3.998 3.960 0.003 0.000 0.686 93 G HA3 0.036 3.998 3.960 0.003 0.000 0.686 93 G C -3.192 171.698 174.900 -0.017 0.000 1.214 93 G CA -1.016 44.066 45.100 -0.030 0.000 0.796 93 G HN 0.447 nan 8.290 nan 0.000 0.654 94 P HA 0.532 nan 4.420 nan 0.000 0.274 94 P C -0.664 176.647 177.300 0.018 0.000 1.256 94 P CA -0.116 62.996 63.100 0.020 0.000 0.795 94 P CB 0.869 32.594 31.700 0.041 0.000 1.038 95 D N -1.835 118.583 120.400 0.030 0.000 2.610 95 D HA 0.268 4.910 4.640 0.003 0.000 0.271 95 D C 0.996 177.313 176.300 0.027 0.000 1.174 95 D CA -0.874 53.139 54.000 0.022 0.000 0.949 95 D CB 0.725 41.535 40.800 0.016 0.000 1.430 95 D HN 0.093 nan 8.370 nan 0.000 0.467 96 R N -0.158 120.352 120.500 0.015 0.000 2.083 96 R HA -0.113 4.229 4.340 0.003 0.000 0.237 96 R C 2.092 178.395 176.300 0.007 0.000 1.137 96 R CA 1.183 57.288 56.100 0.009 0.000 0.951 96 R CB -0.403 29.897 30.300 0.001 0.000 0.851 96 R HN 0.495 nan 8.270 nan 0.000 0.434 97 R N 1.001 121.506 120.500 0.008 0.000 2.094 97 R HA -0.121 4.221 4.340 0.003 0.000 0.239 97 R C 2.201 178.505 176.300 0.006 0.000 1.137 97 R CA 2.129 58.226 56.100 -0.004 0.000 0.943 97 R CB -0.148 30.155 30.300 0.005 0.000 0.850 97 R HN 0.124 nan 8.270 nan 0.000 0.433 98 S N 0.316 116.067 115.700 0.085 0.000 2.419 98 S HA -0.072 4.400 4.470 0.003 0.000 0.233 98 S C 1.809 176.483 174.600 0.124 0.000 1.016 98 S CA 1.013 59.337 58.200 0.207 0.000 0.974 98 S CB -0.069 63.284 63.200 0.255 0.000 0.786 98 S HN 0.323 nan 8.310 nan 0.000 0.492 99 I N 0.999 121.604 120.570 0.059 0.000 2.480 99 I HA -0.053 4.118 4.170 0.003 0.000 0.251 99 I C 2.642 178.762 176.117 0.004 0.000 1.124 99 I CA 0.848 62.172 61.300 0.041 0.000 1.444 99 I CB -0.125 37.893 38.000 0.031 0.000 1.098 99 I HN 0.291 nan 8.210 nan 0.000 0.428 100 E N 1.573 121.760 120.200 -0.021 0.000 2.150 100 E HA -0.197 4.155 4.350 0.003 0.000 0.193 100 E C 2.295 178.842 176.600 -0.089 0.000 0.985 100 E CA 1.137 57.509 56.400 -0.046 0.000 0.814 100 E CB 0.113 29.785 29.700 -0.046 0.000 0.752 100 E HN 0.478 nan 8.360 nan 0.000 0.466 101 I N 0.617 121.094 120.570 -0.156 0.000 2.252 101 I HA -0.223 3.948 4.170 0.003 0.000 0.245 101 I C 2.509 178.512 176.117 -0.189 0.000 1.102 101 I CA 0.725 61.843 61.300 -0.305 0.000 1.385 101 I CB -0.310 37.246 38.000 -0.739 0.000 1.064 101 I HN 0.062 nan 8.210 nan 0.000 0.414 102 S N 0.715 116.380 115.700 -0.060 0.000 2.365 102 S HA -0.274 4.197 4.470 0.003 0.000 0.225 102 S C 2.000 176.596 174.600 -0.007 0.000 1.039 102 S CA 1.750 59.968 58.200 0.030 0.000 1.033 102 S CB -0.298 62.948 63.200 0.076 0.000 0.887 102 S HN 0.368 nan 8.310 nan 0.000 0.447 103 K N 0.720 121.109 120.400 -0.019 0.000 2.026 103 K HA -0.049 4.272 4.320 0.003 0.000 0.208 103 K C 1.990 178.574 176.600 -0.026 0.000 1.048 103 K CA 1.298 57.574 56.287 -0.017 0.000 0.929 103 K CB -0.342 32.148 32.500 -0.016 0.000 0.713 103 K HN 0.158 nan 8.250 nan 0.000 0.439 104 V N 1.112 120.999 119.914 -0.045 0.000 2.548 104 V HA -0.148 3.974 4.120 0.003 0.000 0.249 104 V C 2.015 178.084 176.094 -0.042 0.000 1.055 104 V CA 1.322 63.594 62.300 -0.046 0.000 1.065 104 V CB -0.171 31.614 31.823 -0.063 0.000 0.681 104 V HN 0.325 nan 8.190 nan 0.000 0.462 105 I N -0.333 120.207 120.570 -0.049 0.000 2.353 105 I HA -0.199 3.973 4.170 0.003 0.000 0.248 105 I C 2.468 178.580 176.117 -0.009 0.000 1.119 105 I CA 1.423 62.708 61.300 -0.026 0.000 1.417 105 I CB -0.409 37.583 38.000 -0.013 0.000 1.078 105 I HN 0.248 nan 8.210 nan 0.000 0.421 106 K N 1.433 121.826 120.400 -0.010 0.000 2.044 106 K HA -0.203 4.119 4.320 0.003 0.000 0.210 106 K C 2.017 178.614 176.600 -0.006 0.000 1.049 106 K CA 1.919 58.201 56.287 -0.010 0.000 0.927 106 K CB -0.444 32.049 32.500 -0.011 0.000 0.713 106 K HN 0.383 nan 8.250 nan 0.000 0.443 107 G N -0.494 108.301 108.800 -0.008 0.000 2.598 107 G HA2 -0.100 3.861 3.960 0.003 0.000 0.215 107 G HA3 -0.100 3.861 3.960 0.003 0.000 0.215 107 G C 1.335 176.234 174.900 -0.002 0.000 1.131 107 G CA 0.680 45.777 45.100 -0.005 0.000 0.785 107 G HN 0.447 nan 8.290 nan 0.000 0.539 108 A N 0.090 122.909 122.820 -0.002 0.000 1.943 108 A HA 0.379 4.701 4.320 0.003 0.000 0.213 108 A C 2.227 179.818 177.584 0.011 0.000 1.181 108 A CA 0.470 52.509 52.037 0.003 0.000 0.653 108 A CB -0.083 18.918 19.000 0.001 0.000 0.833 108 A HN 0.306 nan 8.150 nan 0.000 0.451 109 L N -1.076 120.154 121.223 0.012 0.000 2.298 109 L HA 0.021 4.363 4.340 0.003 0.000 0.209 109 L C 2.431 179.312 176.870 0.019 0.000 1.084 109 L CA 1.000 55.851 54.840 0.018 0.000 0.816 109 L CB -0.301 41.767 42.059 0.015 0.000 0.967 109 L HN 0.540 nan 8.230 nan 0.000 0.460 110 E N 1.249 121.457 120.200 0.013 0.000 2.058 110 E HA -0.215 4.137 4.350 0.003 0.000 0.194 110 E C -0.727 175.885 176.600 0.020 0.000 0.997 110 E CA 1.512 57.921 56.400 0.015 0.000 0.801 110 E CB -0.528 29.178 29.700 0.009 0.000 0.746 110 E HN 0.298 nan 8.360 nan 0.000 0.450 111 P HA -0.063 nan 4.420 nan 0.000 0.226 111 P C 0.611 177.923 177.300 0.021 0.000 1.153 111 P CA 1.338 64.447 63.100 0.015 0.000 0.777 111 P CB 0.020 31.725 31.700 0.009 0.000 0.794 112 A N -0.721 122.115 122.820 0.027 0.000 2.119 112 A HA 0.060 4.381 4.320 0.003 0.000 0.216 112 A C 1.204 178.817 177.584 0.047 0.000 1.152 112 A CA 0.433 52.492 52.037 0.037 0.000 0.708 112 A CB -0.783 18.244 19.000 0.045 0.000 0.805 112 A HN 0.150 nan 8.150 nan 0.000 0.460 113 L N 0.142 121.394 121.223 0.048 0.000 2.334 113 L HA 0.390 4.731 4.340 0.003 0.000 0.277 113 L C -0.822 176.088 176.870 0.066 0.000 1.075 113 L CA -0.680 54.200 54.840 0.067 0.000 0.804 113 L CB 1.495 43.594 42.059 0.067 0.000 1.174 113 L HN 0.110 nan 8.230 nan 0.000 0.438 114 I N 4.021 124.642 120.570 0.084 0.000 2.241 114 I HA 0.081 4.252 4.170 0.003 0.000 0.294 114 I C 1.031 177.191 176.117 0.072 0.000 1.145 114 I CA 0.285 61.616 61.300 0.052 0.000 1.261 114 I CB 0.329 38.340 38.000 0.019 0.000 1.475 114 I HN 0.570 nan 8.210 nan 0.000 0.533 115 L N 3.330 124.595 121.223 0.069 0.000 2.313 115 L HA -0.069 4.273 4.340 0.003 0.000 0.214 115 L C 1.727 178.630 176.870 0.056 0.000 1.119 115 L CA 0.738 55.640 54.840 0.103 0.000 0.809 115 L CB -0.174 41.928 42.059 0.072 0.000 0.933 115 L HN 0.536 nan 8.230 nan 0.000 0.449 116 E N -0.427 119.769 120.200 -0.005 0.000 2.418 116 E HA -0.159 4.193 4.350 0.003 0.000 0.197 116 E C 1.941 178.467 176.600 -0.125 0.000 1.026 116 E CA 0.719 57.095 56.400 -0.041 0.000 0.862 116 E CB -0.305 29.372 29.700 -0.039 0.000 0.799 116 E HN 0.422 nan 8.360 nan 0.000 0.518 117 M N -0.462 118.994 119.600 -0.241 0.000 2.374 117 M HA 0.014 4.496 4.480 0.003 0.000 0.264 117 M C -0.102 175.702 176.300 -0.827 0.000 1.067 117 M CA 1.116 56.043 55.300 -0.622 0.000 1.103 117 M CB 0.265 32.279 32.600 -0.976 0.000 1.402 117 M HN 0.033 nan 8.290 nan 0.000 0.444 118 F N -0.791 119.158 119.950 -0.002 0.000 2.564 118 F HA 0.367 4.896 4.527 0.002 0.000 0.329 118 F C -2.395 173.400 175.800 -0.008 0.000 1.458 118 F CA -2.438 55.560 58.000 -0.004 0.000 1.117 118 F CB -0.038 38.960 39.000 -0.003 0.000 1.383 118 F HN -0.191 nan 8.300 nan 0.000 0.571 119 P HA 0.112 nan 4.420 nan 0.000 0.267 119 P C 0.308 177.640 177.300 0.053 0.000 1.200 119 P CA 0.267 63.398 63.100 0.051 0.000 0.772 119 P CB 0.547 32.257 31.700 0.017 0.000 0.855 120 R N -2.515 118.004 120.500 0.031 0.000 3.922 120 R HA -0.121 4.221 4.340 0.003 0.000 0.447 120 R C 0.465 176.759 176.300 -0.010 0.000 1.035 120 R CA 1.527 57.631 56.100 0.007 0.000 1.289 120 R CB -2.981 27.321 30.300 0.004 0.000 1.906 120 R HN 0.723 nan 8.270 nan 0.000 0.540 121 T N -2.026 112.538 114.554 0.018 0.000 2.936 121 T HA 0.813 5.165 4.350 0.003 0.000 0.282 121 T C 0.117 174.807 174.700 -0.017 0.000 1.003 121 T CA -0.237 61.861 62.100 -0.003 0.000 1.005 121 T CB 2.461 71.348 68.868 0.032 0.000 1.097 121 T HN 0.339 nan 8.240 nan 0.000 0.532 122 A N 0.992 123.788 122.820 -0.040 0.000 2.337 122 A HA 0.756 5.077 4.320 0.003 0.000 0.329 122 A C -0.443 177.113 177.584 -0.047 0.000 1.146 122 A CA -1.065 50.948 52.037 -0.040 0.000 0.800 122 A CB 0.458 19.429 19.000 -0.049 0.000 1.220 122 A HN 0.869 nan 8.150 nan 0.000 0.472 123 I N 2.183 122.722 120.570 -0.051 0.000 2.339 123 I HA 0.254 4.425 4.170 0.003 0.000 0.290 123 I C -0.956 175.106 176.117 -0.092 0.000 0.994 123 I CA -0.394 60.865 61.300 -0.069 0.000 1.191 123 I CB 1.561 39.519 38.000 -0.070 0.000 1.343 123 I HN 0.490 nan 8.210 nan 0.000 0.458 124 D N 6.813 127.150 120.400 -0.105 0.000 2.349 124 D HA 0.292 4.933 4.640 0.003 0.000 0.232 124 D C -0.497 175.564 176.300 -0.399 0.000 1.071 124 D CA -0.191 53.639 54.000 -0.284 0.000 0.832 124 D CB 2.423 43.050 40.800 -0.288 0.000 1.086 124 D HN 0.038 nan 8.370 nan 0.000 0.504 125 V N 3.665 123.309 119.914 -0.449 0.000 2.350 125 V HA 0.345 4.466 4.120 0.003 0.000 0.276 125 V C -0.230 175.584 176.094 -0.467 0.000 1.028 125 V CA -0.574 61.534 62.300 -0.320 0.000 0.860 125 V CB 0.168 31.917 31.823 -0.122 0.000 0.990 125 V HN 0.315 nan 8.190 nan 0.000 0.453 126 F N 5.365 125.376 119.950 0.101 0.000 2.427 126 F HA 0.644 5.172 4.527 0.002 0.000 0.346 126 F C 0.103 175.943 175.800 0.066 0.000 1.120 126 F CA -0.587 57.460 58.000 0.079 0.000 1.033 126 F CB 1.563 40.615 39.000 0.086 0.000 1.126 126 F HN 0.260 nan 8.300 nan 0.000 0.462 127 I N 3.662 124.361 120.570 0.215 0.000 2.410 127 I HA 0.259 4.431 4.170 0.003 0.000 0.286 127 I C -0.741 175.370 176.117 -0.009 0.000 1.009 127 I CA -0.519 60.852 61.300 0.118 0.000 1.111 127 I CB 1.360 39.453 38.000 0.155 0.000 1.262 127 I HN 0.457 nan 8.210 nan 0.000 0.443 128 E N 6.052 126.251 120.200 -0.002 0.000 2.133 128 E HA 0.247 4.599 4.350 0.003 0.000 0.274 128 E C -0.623 175.926 176.600 -0.086 0.000 0.930 128 E CA -0.588 55.765 56.400 -0.079 0.000 0.770 128 E CB 2.772 32.461 29.700 -0.018 0.000 1.104 128 E HN 0.384 nan 8.360 nan 0.000 0.403 129 V N 5.076 124.867 119.914 -0.206 0.000 2.368 129 V HA 0.161 4.283 4.120 0.003 0.000 0.266 129 V C 0.713 176.771 176.094 -0.061 0.000 1.045 129 V CA -0.062 62.163 62.300 -0.126 0.000 0.899 129 V CB -0.126 31.604 31.823 -0.155 0.000 1.006 129 V HN 0.726 nan 8.190 nan 0.000 0.470 130 L N 3.779 125.043 121.223 0.068 0.000 2.209 130 L HA 0.310 4.652 4.340 0.003 0.000 0.207 130 L C 1.190 178.204 176.870 0.239 0.000 1.094 130 L CA 0.686 55.646 54.840 0.201 0.000 0.790 130 L CB -0.043 42.179 42.059 0.273 0.000 0.932 130 L HN 0.806 nan 8.230 nan 0.000 0.447 131 Q N -0.412 119.478 119.800 0.150 0.000 2.340 131 Q HA 0.663 5.005 4.340 0.003 0.000 0.276 131 Q C -1.855 174.188 176.000 0.071 0.000 1.048 131 Q CA -0.496 55.383 55.803 0.127 0.000 0.832 131 Q CB 2.823 31.645 28.738 0.139 0.000 1.373 131 Q HN 0.100 nan 8.270 nan 0.000 0.409 132 A N 2.349 125.202 122.820 0.054 0.000 2.371 132 A HA 0.626 4.948 4.320 0.003 0.000 0.311 132 A C -1.064 176.535 177.584 0.026 0.000 1.068 132 A CA -0.352 51.702 52.037 0.029 0.000 0.744 132 A CB 1.521 20.533 19.000 0.021 0.000 1.239 132 A HN 0.789 nan 8.150 nan 0.000 0.435 133 D N 0.469 120.873 120.400 0.006 0.000 3.279 133 D HA 0.479 5.120 4.640 0.003 0.000 0.336 133 D C -0.146 176.142 176.300 -0.021 0.000 1.512 133 D CA 1.190 55.194 54.000 0.007 0.000 0.754 133 D CB 0.399 41.217 40.800 0.031 0.000 1.278 133 D HN 1.699 nan 8.370 nan 0.000 0.553 134 A N -0.639 122.156 122.820 -0.041 0.000 2.435 134 A HA 0.351 4.673 4.320 0.003 0.000 0.686 134 A C 1.316 178.801 177.584 -0.164 0.000 0.138 134 A CA 0.824 52.815 52.037 -0.076 0.000 0.025 134 A CB -1.211 17.758 19.000 -0.052 0.000 3.974 134 A HN 1.439 nan 8.150 nan 0.000 0.548 135 G N 0.938 109.622 108.800 -0.194 0.000 2.147 135 G HA2 -0.011 3.950 3.960 0.003 0.000 0.244 135 G HA3 -0.011 3.950 3.960 0.003 0.000 0.244 135 G C 1.563 176.250 174.900 -0.355 0.000 1.005 135 G CA 1.604 46.499 45.100 -0.342 0.000 0.713 135 G HN 2.795 nan 8.290 nan 0.000 0.515 136 T N -1.430 113.026 114.554 -0.164 0.000 2.915 136 T HA -0.074 4.278 4.350 0.003 0.000 0.269 136 T C 2.259 176.958 174.700 -0.002 0.000 1.071 136 T CA 1.681 63.755 62.100 -0.044 0.000 1.132 136 T CB -0.183 68.776 68.868 0.152 0.000 0.878 136 T HN 0.882 nan 8.240 nan 0.000 0.479 137 R N 1.742 122.179 120.500 -0.105 0.000 2.080 137 R HA 0.064 4.406 4.340 0.003 0.000 0.222 137 R C 2.523 178.761 176.300 -0.104 0.000 1.107 137 R CA 1.358 57.374 56.100 -0.139 0.000 0.980 137 R CB -1.090 29.051 30.300 -0.266 0.000 0.879 137 R HN 0.419 nan 8.270 nan 0.000 0.439 138 V N -0.113 119.702 119.914 -0.165 0.000 2.287 138 V HA -0.106 4.016 4.120 0.003 0.000 0.248 138 V C 2.618 178.625 176.094 -0.144 0.000 1.053 138 V CA 1.733 63.941 62.300 -0.153 0.000 1.027 138 V CB -1.268 30.429 31.823 -0.210 0.000 0.646 138 V HN 0.406 nan 8.190 nan 0.000 0.447 139 A N 1.414 124.014 122.820 -0.366 0.000 1.917 139 A HA -0.064 4.258 4.320 0.003 0.000 0.219 139 A C 2.437 180.067 177.584 0.076 0.000 1.182 139 A CA 2.534 54.520 52.037 -0.086 0.000 0.633 139 A CB -1.662 17.236 19.000 -0.170 0.000 0.819 139 A HN 0.808 nan 8.150 nan 0.000 0.448 140 G N -0.250 108.583 108.800 0.055 0.000 2.421 140 G HA2 -0.175 3.787 3.960 0.003 0.000 0.216 140 G HA3 -0.175 3.787 3.960 0.003 0.000 0.216 140 G C 1.540 176.501 174.900 0.102 0.000 1.171 140 G CA 1.052 46.221 45.100 0.115 0.000 0.775 140 G HN 0.480 nan 8.290 nan 0.000 0.543 141 I N 0.846 121.462 120.570 0.076 0.000 2.208 141 I HA -0.193 3.978 4.170 0.003 0.000 0.245 141 I C 2.963 179.137 176.117 0.096 0.000 1.097 141 I CA 1.520 62.862 61.300 0.070 0.000 1.363 141 I CB -0.340 37.688 38.000 0.048 0.000 1.051 141 I HN 0.108 nan 8.210 nan 0.000 0.413 142 T N 0.372 115.006 114.554 0.133 0.000 2.821 142 T HA -0.091 4.260 4.350 0.003 0.000 0.267 142 T C 1.905 176.678 174.700 0.121 0.000 1.046 142 T CA 1.388 63.586 62.100 0.162 0.000 1.139 142 T CB -0.156 68.876 68.868 0.274 0.000 0.871 142 T HN 0.481 nan 8.240 nan 0.000 0.454 143 A N 0.913 123.799 122.820 0.110 0.000 2.021 143 A HA 0.455 4.776 4.320 0.003 0.000 0.216 143 A C 2.542 180.170 177.584 0.074 0.000 1.163 143 A CA 1.274 53.360 52.037 0.082 0.000 0.676 143 A CB -0.774 18.272 19.000 0.076 0.000 0.818 143 A HN 0.460 nan 8.150 nan 0.000 0.453 144 A N -0.058 122.808 122.820 0.078 0.000 1.845 144 A HA -0.097 4.224 4.320 0.003 0.000 0.215 144 A C 2.406 180.021 177.584 0.051 0.000 1.195 144 A CA 2.079 54.153 52.037 0.063 0.000 0.616 144 A CB -1.132 17.904 19.000 0.060 0.000 0.832 144 A HN 0.428 nan 8.150 nan 0.000 0.443 145 S N -0.021 115.716 115.700 0.062 0.000 2.381 145 S HA -0.222 4.249 4.470 0.003 0.000 0.230 145 S C 1.788 176.419 174.600 0.053 0.000 1.052 145 S CA 1.862 60.100 58.200 0.065 0.000 1.068 145 S CB -0.585 62.669 63.200 0.090 0.000 0.918 145 S HN 0.480 nan 8.310 nan 0.000 0.448 146 L N 0.545 121.797 121.223 0.047 0.000 2.156 146 L HA -0.048 4.294 4.340 0.003 0.000 0.208 146 L C 2.632 179.509 176.870 0.011 0.000 1.095 146 L CA 0.997 55.851 54.840 0.023 0.000 0.770 146 L CB -0.513 41.556 42.059 0.016 0.000 0.914 146 L HN 0.337 nan 8.230 nan 0.000 0.439 147 A N -0.195 122.638 122.820 0.022 0.000 1.970 147 A HA -0.045 4.276 4.320 0.003 0.000 0.216 147 A C 2.213 179.795 177.584 -0.003 0.000 1.170 147 A CA 0.850 52.892 52.037 0.009 0.000 0.645 147 A CB -0.387 18.629 19.000 0.027 0.000 0.816 147 A HN 0.303 nan 8.150 nan 0.000 0.447 148 L N -0.612 120.616 121.223 0.010 0.000 2.005 148 L HA -0.174 4.167 4.340 0.003 0.000 0.207 148 L C 3.121 180.001 176.870 0.017 0.000 1.072 148 L CA 1.165 56.009 54.840 0.006 0.000 0.744 148 L CB -0.583 41.488 42.059 0.020 0.000 0.895 148 L HN 0.401 nan 8.230 nan 0.000 0.433 149 A N -0.123 122.717 122.820 0.033 0.000 1.917 149 A HA -0.326 3.996 4.320 0.003 0.000 0.219 149 A C 1.992 179.595 177.584 0.031 0.000 1.182 149 A CA 2.298 54.365 52.037 0.049 0.000 0.633 149 A CB -0.784 18.248 19.000 0.055 0.000 0.819 149 A HN 0.460 nan 8.150 nan 0.000 0.448 150 D N -0.218 120.177 120.400 -0.009 0.000 2.182 150 D HA -0.038 4.604 4.640 0.003 0.000 0.201 150 D C 1.810 178.096 176.300 -0.024 0.000 0.986 150 D CA 1.400 55.380 54.000 -0.034 0.000 0.847 150 D CB -0.200 40.572 40.800 -0.047 0.000 0.942 150 D HN 0.368 nan 8.370 nan 0.000 0.467 151 A N -0.889 121.914 122.820 -0.028 0.000 2.206 151 A HA 0.383 4.705 4.320 0.003 0.000 0.211 151 A C 1.808 179.374 177.584 -0.030 0.000 1.158 151 A CA 1.108 53.114 52.037 -0.051 0.000 0.761 151 A CB -0.514 18.438 19.000 -0.080 0.000 0.801 151 A HN 0.449 nan 8.150 nan 0.000 0.473 152 G N -0.759 108.051 108.800 0.017 0.000 2.147 152 G HA2 -0.211 3.751 3.960 0.003 0.000 0.244 152 G HA3 -0.211 3.751 3.960 0.003 0.000 0.244 152 G C 0.044 174.977 174.900 0.055 0.000 1.005 152 G CA 0.203 45.333 45.100 0.051 0.000 0.713 152 G HN 0.471 nan 8.290 nan 0.000 0.515 153 I N 1.389 121.980 120.570 0.034 0.000 2.396 153 I HA 0.183 4.355 4.170 0.003 0.000 0.289 153 I C -1.709 174.489 176.117 0.135 0.000 1.056 153 I CA -1.876 59.460 61.300 0.060 0.000 1.365 153 I CB 0.981 38.974 38.000 -0.012 0.000 1.407 153 I HN -0.108 nan 8.210 nan 0.000 0.509 154 P HA 0.144 nan 4.420 nan 0.000 0.263 154 P C -0.749 176.627 177.300 0.126 0.000 1.195 154 P CA 0.430 63.621 63.100 0.153 0.000 0.762 154 P CB 0.488 32.276 31.700 0.147 0.000 0.799 155 M N 2.478 122.134 119.600 0.094 0.000 2.518 155 M HA 0.384 4.866 4.480 0.003 0.000 0.300 155 M C 1.207 177.547 176.300 0.067 0.000 1.175 155 M CA -0.659 54.689 55.300 0.080 0.000 0.890 155 M CB 2.952 35.602 32.600 0.082 0.000 1.710 155 M HN 0.196 nan 8.290 nan 0.000 0.453 156 R N -0.028 120.505 120.500 0.056 0.000 2.161 156 R HA 0.135 4.477 4.340 0.003 0.000 0.213 156 R C -0.172 176.162 176.300 0.056 0.000 1.055 156 R CA 0.699 56.826 56.100 0.045 0.000 0.996 156 R CB 0.167 30.486 30.300 0.031 0.000 0.901 156 R HN 0.555 nan 8.270 nan 0.000 0.456 157 D N -1.220 119.221 120.400 0.069 0.000 2.623 157 D HA 0.250 4.892 4.640 0.003 0.000 0.241 157 D C -0.913 175.461 176.300 0.124 0.000 1.241 157 D CA -0.615 53.444 54.000 0.098 0.000 0.788 157 D CB 1.442 42.269 40.800 0.045 0.000 1.413 157 D HN -0.184 nan 8.370 nan 0.000 0.429 158 L N 0.476 121.827 121.223 0.213 0.000 2.482 158 L HA 0.304 4.646 4.340 0.003 0.000 0.273 158 L C 0.142 177.107 176.870 0.158 0.000 1.228 158 L CA -0.431 54.541 54.840 0.220 0.000 0.827 158 L CB 0.541 42.807 42.059 0.345 0.000 1.099 158 L HN 0.112 nan 8.230 nan 0.000 0.494 159 V N 1.406 121.397 119.914 0.128 0.000 2.417 159 V HA 0.651 4.772 4.120 0.003 0.000 0.291 159 V C 0.197 176.364 176.094 0.121 0.000 1.024 159 V CA -0.470 61.881 62.300 0.086 0.000 0.861 159 V CB 1.319 33.177 31.823 0.058 0.000 0.985 159 V HN 0.868 nan 8.190 nan 0.000 0.436 160 A N 3.979 126.859 122.820 0.101 0.000 2.356 160 A HA 1.046 5.368 4.320 0.003 0.000 0.323 160 A C -0.273 177.382 177.584 0.117 0.000 1.119 160 A CA -0.193 51.936 52.037 0.152 0.000 0.790 160 A CB 1.897 21.020 19.000 0.205 0.000 1.273 160 A HN 1.442 nan 8.150 nan 0.000 0.452 161 A N -0.502 122.421 122.820 0.171 0.000 2.594 161 A HA 0.848 5.169 4.320 0.003 0.000 0.291 161 A C -0.903 176.825 177.584 0.240 0.000 1.105 161 A CA -0.219 51.901 52.037 0.138 0.000 0.694 161 A CB 1.160 20.207 19.000 0.077 0.000 1.291 161 A HN 2.346 nan 8.150 nan 0.000 0.410 162 C N -0.264 119.131 119.300 0.158 0.000 3.136 162 C HA 0.659 5.121 4.460 0.003 0.000 0.376 162 C C -0.586 174.458 174.990 0.089 0.000 1.114 162 C CA 0.364 59.513 59.018 0.218 0.000 1.110 162 C CB 0.475 28.400 27.740 0.309 0.000 1.452 162 C HN 2.049 nan 8.230 nan 0.000 0.542 163 A N 2.656 125.511 122.820 0.058 0.000 2.340 163 A HA 0.991 5.313 4.320 0.003 0.000 0.331 163 A C -0.108 177.516 177.584 0.066 0.000 1.140 163 A CA 0.361 52.416 52.037 0.031 0.000 0.801 163 A CB 1.337 20.323 19.000 -0.023 0.000 1.234 163 A HN 2.157 nan 8.150 nan 0.000 0.469 164 A N 0.264 123.117 122.820 0.054 0.000 2.347 164 A HA 1.021 5.342 4.320 0.003 0.000 0.301 164 A C 0.183 177.805 177.584 0.065 0.000 1.163 164 A CA -0.251 51.827 52.037 0.069 0.000 0.860 164 A CB 1.513 20.550 19.000 0.061 0.000 1.367 164 A HN 2.331 nan 8.150 nan 0.000 0.461 165 G N -0.738 108.107 108.800 0.074 0.000 2.559 165 G HA2 0.516 4.478 3.960 0.003 0.000 0.291 165 G HA3 0.516 4.478 3.960 0.003 0.000 0.291 165 G C -1.671 173.275 174.900 0.077 0.000 1.424 165 G CA -0.569 44.574 45.100 0.073 0.000 0.786 165 G HN 0.730 nan 8.290 nan 0.000 0.485 166 K N 0.208 120.654 120.400 0.077 0.000 2.450 166 K HA 0.678 5.000 4.320 0.003 0.000 0.257 166 K C -0.487 176.155 176.600 0.071 0.000 0.953 166 K CA -0.806 55.527 56.287 0.076 0.000 0.844 166 K CB 1.071 33.621 32.500 0.084 0.000 1.103 166 K HN 0.655 nan 8.250 nan 0.000 0.429 167 I N 0.341 120.948 120.570 0.061 0.000 2.647 167 I HA 0.422 4.594 4.170 0.003 0.000 0.295 167 I C -0.623 175.522 176.117 0.046 0.000 1.078 167 I CA -0.814 60.522 61.300 0.060 0.000 1.048 167 I CB 2.019 40.054 38.000 0.059 0.000 1.239 167 I HN 0.789 nan 8.210 nan 0.000 0.421 168 E N 3.860 124.088 120.200 0.046 0.000 2.202 168 E HA -0.232 4.120 4.350 0.003 0.000 0.214 168 E C 1.110 177.729 176.600 0.031 0.000 1.303 168 E CA 1.172 57.591 56.400 0.031 0.000 0.714 168 E CB -1.236 28.473 29.700 0.014 0.000 1.130 168 E HN 1.321 nan 8.360 nan 0.000 0.356 169 G N -0.568 108.258 108.800 0.043 0.000 2.179 169 G HA2 -0.332 3.630 3.960 0.003 0.000 0.260 169 G HA3 -0.332 3.630 3.960 0.003 0.000 0.260 169 G C -0.006 174.922 174.900 0.046 0.000 0.977 169 G CA 0.504 45.630 45.100 0.045 0.000 0.641 169 G HN 0.357 nan 8.290 nan 0.000 0.533 170 E N 0.045 120.272 120.200 0.044 0.000 2.266 170 E HA 0.474 4.826 4.350 0.003 0.000 0.268 170 E C -0.110 176.526 176.600 0.061 0.000 0.879 170 E CA -1.042 55.386 56.400 0.046 0.000 0.762 170 E CB 1.589 31.302 29.700 0.023 0.000 1.199 170 E HN 0.103 nan 8.360 nan 0.000 0.422 171 I N 3.528 124.151 120.570 0.088 0.000 2.452 171 I HA 0.085 4.256 4.170 0.003 0.000 0.287 171 I C 0.514 176.723 176.117 0.154 0.000 1.079 171 I CA -0.030 61.338 61.300 0.114 0.000 1.387 171 I CB 0.004 38.074 38.000 0.117 0.000 1.404 171 I HN 0.245 nan 8.210 nan 0.000 0.522 172 V N 5.696 125.681 119.914 0.118 0.000 3.074 172 V HA 0.632 4.753 4.120 0.003 0.000 0.314 172 V C -0.758 175.423 176.094 0.144 0.000 1.117 172 V CA -1.126 61.237 62.300 0.106 0.000 1.014 172 V CB 2.428 34.263 31.823 0.020 0.000 1.057 172 V HN 0.462 nan 8.190 nan 0.000 0.438 173 L N 2.727 124.053 121.223 0.170 0.000 2.312 173 L HA 0.686 5.028 4.340 0.003 0.000 0.281 173 L C 0.157 177.113 176.870 0.143 0.000 1.070 173 L CA 1.039 55.979 54.840 0.167 0.000 0.805 173 L CB 0.492 42.671 42.059 0.201 0.000 1.174 173 L HN 1.147 nan 8.230 nan 0.000 0.434 174 D N 3.428 123.918 120.400 0.151 0.000 2.848 174 D HA -0.204 4.438 4.640 0.003 0.000 0.245 174 D C -0.590 175.788 176.300 0.130 0.000 1.122 174 D CA 0.494 54.606 54.000 0.187 0.000 0.769 174 D CB -0.703 40.289 40.800 0.319 0.000 1.025 174 D HN 0.508 nan 8.370 nan 0.000 0.423 175 L N 0.705 121.974 121.223 0.077 0.000 2.573 175 L HA -0.062 4.280 4.340 0.003 0.000 0.290 175 L C 1.555 178.449 176.870 0.040 0.000 1.247 175 L CA 0.683 55.555 54.840 0.052 0.000 0.876 175 L CB -0.103 41.974 42.059 0.031 0.000 1.123 175 L HN 0.490 nan 8.230 nan 0.000 0.505 176 N N 2.606 121.335 118.700 0.049 0.000 2.491 176 N HA 0.136 4.878 4.740 0.003 0.000 0.279 176 N C 0.431 175.956 175.510 0.025 0.000 1.236 176 N CA -0.757 52.318 53.050 0.042 0.000 0.982 176 N CB 0.760 39.285 38.487 0.063 0.000 1.194 176 N HN 0.459 nan 8.380 nan 0.000 0.582 177 K N 0.022 120.433 120.400 0.020 0.000 2.009 177 K HA -0.233 4.089 4.320 0.003 0.000 0.210 177 K C 1.235 177.833 176.600 -0.003 0.000 1.049 177 K CA 1.927 58.214 56.287 -0.000 0.000 0.929 177 K CB -0.208 32.293 32.500 0.001 0.000 0.714 177 K HN 0.603 nan 8.250 nan 0.000 0.440 178 E N 0.586 120.812 120.200 0.043 0.000 2.086 178 E HA -0.231 4.121 4.350 0.003 0.000 0.200 178 E C 1.922 178.618 176.600 0.159 0.000 1.012 178 E CA 2.157 58.627 56.400 0.117 0.000 0.812 178 E CB -0.049 29.754 29.700 0.171 0.000 0.743 178 E HN 0.463 nan 8.360 nan 0.000 0.453 179 E N -0.066 120.203 120.200 0.116 0.000 2.170 179 E HA -0.130 4.222 4.350 0.003 0.000 0.191 179 E C 1.556 178.203 176.600 0.077 0.000 0.981 179 E CA 0.850 57.322 56.400 0.120 0.000 0.830 179 E CB 0.068 29.818 29.700 0.084 0.000 0.775 179 E HN 0.175 nan 8.360 nan 0.000 0.470 180 D N 0.902 121.319 120.400 0.028 0.000 2.123 180 D HA -0.121 4.521 4.640 0.003 0.000 0.200 180 D C 1.614 177.884 176.300 -0.049 0.000 0.976 180 D CA 0.908 54.907 54.000 -0.002 0.000 0.831 180 D CB -0.057 40.731 40.800 -0.019 0.000 0.974 180 D HN -0.045 nan 8.370 nan 0.000 0.469 181 N N -0.480 118.146 118.700 -0.123 0.000 2.094 181 N HA -0.193 4.548 4.740 0.003 0.000 0.191 181 N C 1.074 176.368 175.510 -0.360 0.000 1.023 181 N CA 1.076 53.949 53.050 -0.296 0.000 0.857 181 N CB -0.480 37.736 38.487 -0.451 0.000 1.013 181 N HN 0.396 nan 8.380 nan 0.000 0.426 182 Y N -0.073 120.233 120.300 0.010 0.000 2.457 182 Y HA 0.388 4.940 4.550 0.003 0.000 0.263 182 Y C 1.669 177.578 175.900 0.015 0.000 1.164 182 Y CA -0.433 57.673 58.100 0.011 0.000 1.274 182 Y CB -0.260 38.206 38.460 0.010 0.000 1.097 182 Y HN -0.100 nan 8.280 nan 0.000 0.523 183 G N 0.186 109.054 108.800 0.113 0.000 2.588 183 G HA2 0.218 4.179 3.960 0.003 0.000 0.281 183 G HA3 0.218 4.179 3.960 0.003 0.000 0.281 183 G C 0.302 175.249 174.900 0.078 0.000 1.236 183 G CA -0.362 44.793 45.100 0.092 0.000 0.969 183 G HN 0.357 nan 8.290 nan 0.000 0.504 184 E N -0.847 119.401 120.200 0.080 0.000 2.489 184 E HA 0.464 4.816 4.350 0.003 0.000 0.204 184 E C 0.492 177.150 176.600 0.098 0.000 1.006 184 E CA 0.478 56.931 56.400 0.089 0.000 0.936 184 E CB 0.905 30.666 29.700 0.101 0.000 1.002 184 E HN 0.595 nan 8.360 nan 0.000 0.488 185 A N 0.968 123.838 122.820 0.084 0.000 2.590 185 A HA 0.469 4.791 4.320 0.003 0.000 0.294 185 A C -2.060 175.567 177.584 0.071 0.000 1.046 185 A CA -0.835 51.253 52.037 0.086 0.000 0.684 185 A CB 1.513 20.577 19.000 0.108 0.000 1.279 185 A HN -0.024 nan 8.150 nan 0.000 0.415 186 D N 0.237 120.675 120.400 0.064 0.000 2.896 186 D HA 0.597 5.238 4.640 0.003 0.000 0.241 186 D C -1.449 174.891 176.300 0.067 0.000 1.188 186 D CA -0.069 53.961 54.000 0.049 0.000 0.879 186 D CB 2.091 42.902 40.800 0.019 0.000 1.553 186 D HN 0.549 nan 8.370 nan 0.000 0.515 187 V N 5.493 125.449 119.914 0.070 0.000 2.380 187 V HA 0.383 4.505 4.120 0.003 0.000 0.268 187 V C -2.267 173.857 176.094 0.049 0.000 1.008 187 V CA -1.252 61.106 62.300 0.096 0.000 0.823 187 V CB 1.087 32.988 31.823 0.130 0.000 1.053 187 V HN 0.464 nan 8.190 nan 0.000 0.446 188 P HA 0.452 nan 4.420 nan 0.000 0.277 188 P C -0.813 176.497 177.300 0.018 0.000 1.240 188 P CA -0.142 62.960 63.100 0.003 0.000 0.798 188 P CB 2.313 33.993 31.700 -0.034 0.000 0.979 189 V N 1.036 120.958 119.914 0.014 0.000 2.851 189 V HA 0.685 4.807 4.120 0.003 0.000 0.307 189 V C -0.324 175.780 176.094 0.017 0.000 1.129 189 V CA -0.788 61.520 62.300 0.013 0.000 0.932 189 V CB 1.972 33.794 31.823 -0.001 0.000 1.024 189 V HN 0.803 nan 8.190 nan 0.000 0.426 190 A N 5.436 128.263 122.820 0.012 0.000 2.401 190 A HA 1.011 5.333 4.320 0.003 0.000 0.310 190 A C -0.937 176.647 177.584 0.000 0.000 1.075 190 A CA -0.596 51.451 52.037 0.017 0.000 0.746 190 A CB 1.694 20.705 19.000 0.020 0.000 1.277 190 A HN 1.063 nan 8.150 nan 0.000 0.425 191 I N -1.452 119.112 120.570 -0.010 0.000 2.969 191 I HA 0.542 4.713 4.170 0.003 0.000 0.307 191 I C -0.936 175.143 176.117 -0.063 0.000 1.149 191 I CA -1.252 60.023 61.300 -0.042 0.000 1.008 191 I CB 1.995 39.954 38.000 -0.070 0.000 1.232 191 I HN 0.658 nan 8.210 nan 0.000 0.435 192 M N 4.407 123.963 119.600 -0.074 0.000 2.094 192 M HA 0.297 4.778 4.480 0.003 0.000 0.348 192 M C -1.809 174.377 176.300 -0.190 0.000 1.267 192 M CA -1.308 53.931 55.300 -0.102 0.000 1.125 192 M CB 1.059 33.631 32.600 -0.048 0.000 1.527 192 M HN 0.373 nan 8.290 nan 0.000 0.447 193 P HA -0.091 nan 4.420 nan 0.000 0.220 193 P C 1.320 178.446 177.300 -0.289 0.000 1.148 193 P CA 1.081 63.918 63.100 -0.439 0.000 0.803 193 P CB 0.155 31.313 31.700 -0.904 0.000 0.782 194 L N -1.029 120.058 121.223 -0.228 0.000 2.046 194 L HA -0.151 4.191 4.340 0.003 0.000 0.208 194 L C 1.938 178.770 176.870 -0.064 0.000 1.077 194 L CA 1.661 56.448 54.840 -0.089 0.000 0.747 194 L CB -0.484 41.566 42.059 -0.014 0.000 0.896 194 L HN -0.091 nan 8.230 nan 0.000 0.432 195 K N -0.734 119.626 120.400 -0.067 0.000 2.358 195 K HA 0.159 4.481 4.320 0.003 0.000 0.200 195 K C -0.053 176.515 176.600 -0.054 0.000 1.030 195 K CA -0.077 56.182 56.287 -0.047 0.000 1.097 195 K CB 0.461 32.942 32.500 -0.031 0.000 0.862 195 K HN 0.108 nan 8.250 nan 0.000 0.534 196 N N 2.529 121.182 118.700 -0.078 0.000 2.738 196 N HA -0.189 4.552 4.740 0.003 0.000 0.249 196 N C -1.437 174.041 175.510 -0.055 0.000 1.047 196 N CA 0.825 53.831 53.050 -0.073 0.000 0.707 196 N CB -0.705 37.748 38.487 -0.058 0.000 0.937 196 N HN 0.275 nan 8.380 nan 0.000 0.545 197 D N 0.994 121.361 120.400 -0.054 0.000 2.274 197 D HA 0.359 5.000 4.640 0.003 0.000 0.239 197 D C 0.678 176.959 176.300 -0.031 0.000 1.104 197 D CA -0.214 53.766 54.000 -0.035 0.000 0.840 197 D CB 0.935 41.719 40.800 -0.028 0.000 1.100 197 D HN 0.197 nan 8.370 nan 0.000 0.477 198 I N 1.981 122.538 120.570 -0.021 0.000 2.337 198 I HA 0.037 4.209 4.170 0.003 0.000 0.291 198 I C 1.778 177.892 176.117 -0.005 0.000 1.046 198 I CA -0.013 61.278 61.300 -0.014 0.000 1.324 198 I CB 1.071 39.065 38.000 -0.010 0.000 1.409 198 I HN 0.354 nan 8.210 nan 0.000 0.494 199 T N 3.935 118.487 114.554 -0.004 0.000 3.022 199 T HA 0.287 4.638 4.350 0.003 0.000 0.250 199 T C 0.160 174.862 174.700 0.003 0.000 1.060 199 T CA -0.050 62.051 62.100 0.001 0.000 1.013 199 T CB 0.183 69.052 68.868 0.002 0.000 0.982 199 T HN 0.401 nan 8.240 nan 0.000 0.508 200 L N 0.525 121.751 121.223 0.005 0.000 2.431 200 L HA 0.752 5.093 4.340 0.003 0.000 0.266 200 L C -2.010 174.871 176.870 0.017 0.000 0.978 200 L CA -1.203 53.639 54.840 0.005 0.000 0.822 200 L CB 2.444 44.500 42.059 -0.005 0.000 1.310 200 L HN 0.174 nan 8.230 nan 0.000 0.409 201 L N 4.624 125.865 121.223 0.030 0.000 2.639 201 L HA 0.488 4.830 4.340 0.003 0.000 0.264 201 L C -1.669 175.243 176.870 0.070 0.000 0.948 201 L CA -0.179 54.702 54.840 0.068 0.000 0.912 201 L CB 1.964 44.086 42.059 0.105 0.000 1.294 201 L HN 0.801 nan 8.230 nan 0.000 0.412 202 Q N 4.608 124.453 119.800 0.075 0.000 2.423 202 Q HA 0.635 4.977 4.340 0.003 0.000 0.278 202 Q C -1.276 174.783 176.000 0.097 0.000 1.097 202 Q CA -0.841 54.991 55.803 0.049 0.000 0.809 202 Q CB 3.684 32.424 28.738 0.003 0.000 1.391 202 Q HN 0.417 nan 8.270 nan 0.000 0.428 203 M N 2.498 122.127 119.600 0.048 0.000 2.206 203 M HA 0.316 4.798 4.480 0.003 0.000 0.272 203 M C -2.209 174.093 176.300 0.004 0.000 1.012 203 M CA -0.405 54.928 55.300 0.055 0.000 0.986 203 M CB 1.739 34.323 32.600 -0.026 0.000 1.740 203 M HN 0.639 nan 8.290 nan 0.000 0.472 204 D N 2.827 123.241 120.400 0.024 0.000 2.308 204 D HA 0.839 5.481 4.640 0.003 0.000 0.242 204 D C 0.210 176.534 176.300 0.041 0.000 1.059 204 D CA 1.015 55.025 54.000 0.016 0.000 0.830 204 D CB 1.524 42.327 40.800 0.005 0.000 1.161 204 D HN 0.954 nan 8.370 nan 0.000 0.494 205 G N 1.988 110.822 108.800 0.055 0.000 2.250 205 G HA2 0.065 4.026 3.960 0.003 0.000 0.252 205 G HA3 0.065 4.026 3.960 0.003 0.000 0.252 205 G C -1.984 173.029 174.900 0.189 0.000 1.325 205 G CA -0.814 44.346 45.100 0.101 0.000 1.091 205 G HN 0.394 nan 8.290 nan 0.000 0.476 206 Y N -0.061 120.244 120.300 0.008 0.000 2.401 206 Y HA 0.779 5.330 4.550 0.001 0.000 0.330 206 Y C -0.709 175.205 175.900 0.024 0.000 1.071 206 Y CA -0.844 57.258 58.100 0.004 0.000 1.049 206 Y CB 1.456 39.919 38.460 0.005 0.000 1.239 206 Y HN 0.710 nan 8.280 nan 0.000 0.437 207 L N 4.150 125.231 121.223 -0.237 0.000 2.506 207 L HA 0.485 4.826 4.340 0.003 0.000 0.257 207 L C -0.250 176.504 176.870 -0.194 0.000 0.964 207 L CA -1.090 53.686 54.840 -0.106 0.000 0.836 207 L CB 2.802 44.887 42.059 0.043 0.000 1.384 207 L HN 0.697 nan 8.230 nan 0.000 0.410 208 T N -2.645 111.854 114.554 -0.092 0.000 2.788 208 T HA 0.167 4.519 4.350 0.003 0.000 0.287 208 T C 0.905 175.614 174.700 0.014 0.000 1.007 208 T CA -0.364 61.694 62.100 -0.070 0.000 1.005 208 T CB 1.495 70.344 68.868 -0.032 0.000 1.012 208 T HN 0.742 nan 8.240 nan 0.000 0.530 209 K N 0.127 120.539 120.400 0.020 0.000 2.032 209 K HA -0.171 4.150 4.320 0.003 0.000 0.209 209 K C 1.453 178.117 176.600 0.106 0.000 1.048 209 K CA 2.007 58.346 56.287 0.087 0.000 0.927 209 K CB -0.292 32.237 32.500 0.047 0.000 0.712 209 K HN 0.636 nan 8.250 nan 0.000 0.441 210 D N 0.319 120.750 120.400 0.051 0.000 2.234 210 D HA -0.101 4.540 4.640 0.003 0.000 0.205 210 D C 1.620 177.936 176.300 0.027 0.000 0.962 210 D CA 0.864 54.880 54.000 0.028 0.000 0.855 210 D CB -0.003 40.805 40.800 0.014 0.000 0.951 210 D HN 0.375 nan 8.370 nan 0.000 0.500 211 E N -0.221 120.007 120.200 0.048 0.000 2.106 211 E HA -0.126 4.226 4.350 0.003 0.000 0.192 211 E C 1.757 178.406 176.600 0.081 0.000 0.984 211 E CA 0.437 56.871 56.400 0.057 0.000 0.806 211 E CB -0.095 29.642 29.700 0.062 0.000 0.750 211 E HN 0.278 nan 8.360 nan 0.000 0.458 212 F N 0.870 120.807 119.950 -0.022 0.000 2.128 212 F HA -0.173 4.355 4.527 0.002 0.000 0.295 212 F C 1.895 177.687 175.800 -0.013 0.000 1.100 212 F CA 0.772 58.760 58.000 -0.019 0.000 1.260 212 F CB 0.072 39.052 39.000 -0.033 0.000 1.009 212 F HN -0.074 nan 8.300 nan 0.000 0.476 213 I N 1.198 121.593 120.570 -0.290 0.000 2.163 213 I HA -0.252 3.920 4.170 0.003 0.000 0.243 213 I C 2.354 178.320 176.117 -0.252 0.000 1.085 213 I CA 1.310 62.413 61.300 -0.330 0.000 1.347 213 I CB -1.478 36.451 38.000 -0.119 0.000 1.044 213 I HN 0.239 nan 8.210 nan 0.000 0.408 214 E N 0.802 120.917 120.200 -0.142 0.000 2.085 214 E HA -0.172 4.179 4.350 0.003 0.000 0.194 214 E C 2.326 178.858 176.600 -0.114 0.000 0.994 214 E CA 1.453 57.791 56.400 -0.103 0.000 0.801 214 E CB -0.393 29.280 29.700 -0.045 0.000 0.743 214 E HN 0.482 nan 8.360 nan 0.000 0.453 215 A N 1.147 123.891 122.820 -0.126 0.000 1.865 215 A HA -0.170 4.151 4.320 0.003 0.000 0.217 215 A C 2.667 180.157 177.584 -0.157 0.000 1.191 215 A CA 1.849 53.829 52.037 -0.095 0.000 0.623 215 A CB -0.900 18.070 19.000 -0.050 0.000 0.826 215 A HN 0.135 nan 8.150 nan 0.000 0.444 216 V N 0.351 120.070 119.914 -0.325 0.000 2.252 216 V HA -0.364 3.758 4.120 0.003 0.000 0.249 216 V C 2.483 178.473 176.094 -0.173 0.000 1.056 216 V CA 2.599 64.722 62.300 -0.295 0.000 1.022 216 V CB -0.906 30.631 31.823 -0.478 0.000 0.641 216 V HN 0.575 nan 8.190 nan 0.000 0.445 217 K N -0.408 119.892 120.400 -0.167 0.000 2.044 217 K HA -0.236 4.086 4.320 0.003 0.000 0.210 217 K C 2.136 178.680 176.600 -0.094 0.000 1.049 217 K CA 1.856 58.072 56.287 -0.119 0.000 0.927 217 K CB -0.529 31.902 32.500 -0.114 0.000 0.713 217 K HN 0.304 nan 8.250 nan 0.000 0.443 218 L N 1.012 122.181 121.223 -0.090 0.000 2.046 218 L HA -0.139 4.203 4.340 0.003 0.000 0.208 218 L C 2.182 179.046 176.870 -0.010 0.000 1.077 218 L CA 1.911 56.715 54.840 -0.060 0.000 0.747 218 L CB -0.615 41.425 42.059 -0.033 0.000 0.896 218 L HN 0.150 nan 8.230 nan 0.000 0.432 219 A N -0.730 122.087 122.820 -0.005 0.000 2.015 219 A HA -0.095 4.227 4.320 0.003 0.000 0.219 219 A C 2.236 179.835 177.584 0.025 0.000 1.163 219 A CA 1.683 53.738 52.037 0.030 0.000 0.646 219 A CB -0.788 18.223 19.000 0.019 0.000 0.806 219 A HN 0.538 nan 8.150 nan 0.000 0.448 220 I N -0.463 120.098 120.570 -0.014 0.000 2.233 220 I HA -0.246 3.925 4.170 0.003 0.000 0.243 220 I C 2.332 178.442 176.117 -0.011 0.000 1.093 220 I CA 1.429 62.717 61.300 -0.020 0.000 1.380 220 I CB -0.239 37.731 38.000 -0.050 0.000 1.067 220 I HN 0.259 nan 8.210 nan 0.000 0.413 221 K N 0.838 121.227 120.400 -0.019 0.000 2.103 221 K HA -0.132 4.189 4.320 0.003 0.000 0.207 221 K C 2.149 178.760 176.600 0.020 0.000 1.048 221 K CA 1.489 57.769 56.287 -0.011 0.000 0.930 221 K CB -0.528 31.953 32.500 -0.032 0.000 0.716 221 K HN 0.450 nan 8.250 nan 0.000 0.444 222 G N 1.325 110.152 108.800 0.044 0.000 2.402 222 G HA2 -0.250 3.711 3.960 0.003 0.000 0.216 222 G HA3 -0.250 3.711 3.960 0.003 0.000 0.216 222 G C 1.665 176.619 174.900 0.089 0.000 1.162 222 G CA 0.855 46.003 45.100 0.079 0.000 0.777 222 G HN 0.349 nan 8.290 nan 0.000 0.539 223 A N 0.815 123.692 122.820 0.095 0.000 1.940 223 A HA -0.038 4.283 4.320 0.003 0.000 0.219 223 A C 2.307 179.940 177.584 0.082 0.000 1.176 223 A CA 2.071 54.167 52.037 0.099 0.000 0.631 223 A CB -0.349 18.692 19.000 0.067 0.000 0.814 223 A HN 0.394 nan 8.150 nan 0.000 0.446 224 K N -0.391 120.036 120.400 0.045 0.000 2.025 224 K HA 0.003 4.325 4.320 0.003 0.000 0.207 224 K C 2.350 179.023 176.600 0.121 0.000 1.049 224 K CA 1.021 57.351 56.287 0.072 0.000 0.933 224 K CB -0.369 32.143 32.500 0.020 0.000 0.714 224 K HN 0.421 nan 8.250 nan 0.000 0.438 225 A N 1.048 123.902 122.820 0.058 0.000 1.927 225 A HA -0.194 4.127 4.320 0.003 0.000 0.220 225 A C 2.368 179.951 177.584 -0.001 0.000 1.185 225 A CA 1.881 53.931 52.037 0.021 0.000 0.639 225 A CB -0.885 18.109 19.000 -0.009 0.000 0.820 225 A HN 0.104 nan 8.150 nan 0.000 0.451 226 V N -1.727 118.191 119.914 0.007 0.000 2.427 226 V HA -0.237 3.885 4.120 0.003 0.000 0.248 226 V C 2.319 178.446 176.094 0.055 0.000 1.051 226 V CA 1.931 64.206 62.300 -0.041 0.000 1.048 226 V CB -0.953 30.861 31.823 -0.015 0.000 0.666 226 V HN 0.714 nan 8.190 nan 0.000 0.456 227 Y N 1.015 121.304 120.300 -0.018 0.000 2.207 227 Y HA -0.243 4.308 4.550 0.002 0.000 0.287 227 Y C 2.616 178.508 175.900 -0.013 0.000 1.156 227 Y CA 1.676 59.774 58.100 -0.003 0.000 1.182 227 Y CB -0.136 38.328 38.460 0.006 0.000 0.979 227 Y HN 0.239 nan 8.280 nan 0.000 0.521 228 Q N 0.465 120.260 119.800 -0.007 0.000 2.119 228 Q HA -0.154 4.187 4.340 0.003 0.000 0.201 228 Q C 2.115 178.039 176.000 -0.127 0.000 0.972 228 Q CA 1.597 57.337 55.803 -0.105 0.000 0.847 228 Q CB -0.250 28.474 28.738 -0.023 0.000 0.903 228 Q HN 0.522 nan 8.270 nan 0.000 0.433 229 K N 0.609 120.950 120.400 -0.097 0.000 2.057 229 K HA -0.165 4.157 4.320 0.003 0.000 0.207 229 K C 2.237 178.772 176.600 -0.108 0.000 1.049 229 K CA 1.186 57.411 56.287 -0.104 0.000 0.931 229 K CB -0.044 32.380 32.500 -0.126 0.000 0.714 229 K HN 0.215 nan 8.250 nan 0.000 0.440 230 Q N 0.365 120.097 119.800 -0.113 0.000 2.061 230 Q HA -0.146 4.195 4.340 0.003 0.000 0.204 230 Q C 2.133 178.040 176.000 -0.154 0.000 0.984 230 Q CA 1.512 57.249 55.803 -0.110 0.000 0.846 230 Q CB -0.029 28.665 28.738 -0.074 0.000 0.902 230 Q HN 0.243 nan 8.270 nan 0.000 0.421 231 R N 0.076 120.425 120.500 -0.253 0.000 2.115 231 R HA -0.157 4.184 4.340 0.003 0.000 0.230 231 R C 2.118 178.344 176.300 -0.123 0.000 1.111 231 R CA 1.275 57.242 56.100 -0.222 0.000 0.976 231 R CB -0.067 30.041 30.300 -0.320 0.000 0.870 231 R HN 0.168 nan 8.270 nan 0.000 0.445 232 E N 0.992 121.122 120.200 -0.116 0.000 2.107 232 E HA -0.075 4.277 4.350 0.003 0.000 0.191 232 E C 1.739 178.295 176.600 -0.072 0.000 0.982 232 E CA 1.375 57.728 56.400 -0.078 0.000 0.809 232 E CB -0.072 29.585 29.700 -0.072 0.000 0.756 232 E HN 0.291 nan 8.360 nan 0.000 0.459 233 A N 0.363 123.134 122.820 -0.082 0.000 1.969 233 A HA -0.074 4.247 4.320 0.003 0.000 0.218 233 A C 2.203 179.715 177.584 -0.120 0.000 1.169 233 A CA 1.228 53.216 52.037 -0.081 0.000 0.635 233 A CB -0.531 18.430 19.000 -0.065 0.000 0.810 233 A HN 0.335 nan 8.150 nan 0.000 0.445 234 L N -0.701 120.443 121.223 -0.131 0.000 2.068 234 L HA -0.128 4.214 4.340 0.003 0.000 0.204 234 L C 2.554 179.311 176.870 -0.188 0.000 1.076 234 L CA 1.635 56.346 54.840 -0.215 0.000 0.753 234 L CB -0.525 41.473 42.059 -0.101 0.000 0.910 234 L HN 0.474 nan 8.230 nan 0.000 0.439 235 K N 0.957 121.337 120.400 -0.032 0.000 2.015 235 K HA -0.310 4.012 4.320 0.003 0.000 0.216 235 K C 2.024 178.621 176.600 -0.005 0.000 1.052 235 K CA 2.290 58.599 56.287 0.037 0.000 0.937 235 K CB -0.109 32.399 32.500 0.014 0.000 0.719 235 K HN 0.057 nan 8.250 nan 0.000 0.446 236 E N 0.657 120.830 120.200 -0.045 0.000 2.171 236 E HA -0.210 4.142 4.350 0.003 0.000 0.197 236 E C 1.890 178.444 176.600 -0.076 0.000 0.997 236 E CA 1.659 58.031 56.400 -0.046 0.000 0.810 236 E CB 0.001 29.674 29.700 -0.044 0.000 0.738 236 E HN 0.387 nan 8.360 nan 0.000 0.467 237 K N -0.906 119.394 120.400 -0.166 0.000 2.103 237 K HA -0.131 4.191 4.320 0.003 0.000 0.204 237 K C 1.398 177.885 176.600 -0.189 0.000 1.052 237 K CA 1.161 57.309 56.287 -0.232 0.000 0.945 237 K CB -0.203 32.066 32.500 -0.385 0.000 0.722 237 K HN 0.280 nan 8.250 nan 0.000 0.443 238 Y N 0.579 120.873 120.300 -0.011 0.000 2.578 238 Y HA 0.018 4.570 4.550 0.003 0.000 0.297 238 Y C 1.590 177.485 175.900 -0.009 0.000 1.176 238 Y CA -0.163 57.932 58.100 -0.009 0.000 1.315 238 Y CB 0.301 38.755 38.460 -0.011 0.000 1.031 238 Y HN 0.030 nan 8.280 nan 0.000 0.524 239 L N -0.666 120.617 121.223 0.099 0.000 2.286 239 L HA -0.026 4.316 4.340 0.003 0.000 0.203 239 L C 2.378 179.271 176.870 0.037 0.000 1.068 239 L CA 0.531 55.406 54.840 0.059 0.000 0.811 239 L CB -0.240 41.839 42.059 0.034 0.000 0.989 239 L HN 0.002 nan 8.230 nan 0.000 0.467 240 K N 1.251 121.661 120.400 0.016 0.000 2.097 240 K HA -0.200 4.122 4.320 0.003 0.000 0.206 240 K C 2.165 178.775 176.600 0.017 0.000 1.049 240 K CA 1.774 58.063 56.287 0.004 0.000 0.933 240 K CB -0.099 32.389 32.500 -0.019 0.000 0.717 240 K HN 0.315 nan 8.250 nan 0.000 0.442 241 I N -0.874 119.718 120.570 0.037 0.000 2.226 241 I HA -0.094 4.078 4.170 0.003 0.000 0.245 241 I C 1.644 177.791 176.117 0.050 0.000 1.100 241 I CA 1.458 62.790 61.300 0.054 0.000 1.374 241 I CB -0.717 37.347 38.000 0.106 0.000 1.057 241 I HN -0.076 nan 8.210 nan 0.000 0.413 242 A N 0.522 123.377 122.820 0.057 0.000 2.088 242 A HA 0.083 4.405 4.320 0.003 0.000 0.218 242 A C 0.332 177.932 177.584 0.026 0.000 1.420 242 A CA 0.379 52.441 52.037 0.042 0.000 1.371 242 A CB -1.433 17.594 19.000 0.044 0.000 0.788 242 A HN 0.727 nan 8.150 nan 0.000 0.575 243 Q N -0.234 119.579 119.800 0.023 0.000 2.444 243 Q HA 0.390 4.731 4.340 0.003 0.000 0.251 243 Q C -0.887 175.122 176.000 0.014 0.000 0.939 243 Q CA -0.270 55.542 55.803 0.015 0.000 0.740 243 Q CB 1.539 30.283 28.738 0.011 0.000 1.308 243 Q HN 0.525 nan 8.270 nan 0.000 0.461 244 E N 0.000 120.207 120.200 0.012 0.000 2.725 244 E HA 0.000 4.352 4.350 0.003 0.000 0.291 244 E CA 0.000 56.406 56.400 0.011 0.000 0.976 244 E CB 0.000 29.705 29.700 0.008 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440