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 3h5a_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDYILGRYVK IARYGSGGLV GGGGKEQYVE NLVLWENIIK TAYCFITPSS DATA SEQUENCE YTAALETANI PEKDFSNCFR FLKENFFIIP GEYNNXXENN RYSRNFLHYQ DATA SEQUENCE SYGANPVLVQ DKLKNAKVVI LGCGGIGNHV SVILATSGIG EIILIDNDQI DATA SEQUENCE ENTNLTRQVL FSEDDVGKNK TEVIKRELLK RNSEISVSEI ALNINDYTDL DATA SEQUENCE HKVPEADIWV VSADHPFNLI NWVNKYCVRA NQPYINAGYV NDIAVFGPLY DATA SEQUENCE VPGKTGCYEC QKVVADXXXX XKENIDHKIK LINSRFKPAT FAPVNNVAAA DATA SEQUENCE LCAADVIKFI GKYSEPLSLN KRIGIWSDEI KIHSQNMGRS PVCSVCGNRM DATA SEQUENCE LEHHHHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 D N 2.860 123.232 120.400 -0.046 0.000 2.210 2 D HA 0.505 5.145 4.640 -0.000 0.000 0.249 2 D C -1.473 174.730 176.300 -0.163 0.000 1.078 2 D CA 0.623 54.644 54.000 0.035 0.000 0.875 2 D CB 0.774 41.601 40.800 0.044 0.000 1.175 2 D HN 0.291 nan 8.370 nan 0.000 0.440 3 Y N 0.724 121.149 120.300 0.210 0.000 2.487 3 Y HA 0.595 5.145 4.550 -0.000 0.000 0.337 3 Y C 0.102 176.108 175.900 0.175 0.000 1.076 3 Y CA -0.934 57.218 58.100 0.088 0.000 1.115 3 Y CB 1.852 40.255 38.460 -0.096 0.000 1.235 3 Y HN 0.204 nan 8.280 nan 0.000 0.468 4 I N 2.212 122.903 120.570 0.202 0.000 2.802 4 I HA 0.346 4.516 4.170 -0.000 0.000 0.298 4 I C -1.710 174.466 176.117 0.098 0.000 1.176 4 I CA -1.199 60.213 61.300 0.188 0.000 1.025 4 I CB 1.640 39.714 38.000 0.124 0.000 1.243 4 I HN 0.519 nan 8.210 nan 0.000 0.424 5 L N 6.304 127.591 121.223 0.107 0.000 2.367 5 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 5 L C 0.537 177.356 176.870 -0.086 0.000 1.129 5 L CA 0.462 55.309 54.840 0.012 0.000 0.839 5 L CB 0.879 42.963 42.059 0.042 0.000 1.133 5 L HN 0.650 nan 8.230 nan 0.000 0.453 6 G N 4.417 113.069 108.800 -0.247 0.000 2.491 6 G HA2 0.132 4.092 3.960 -0.000 0.000 0.242 6 G HA3 0.132 4.092 3.960 -0.000 0.000 0.242 6 G C 0.536 175.068 174.900 -0.614 0.000 1.266 6 G CA -0.508 44.228 45.100 -0.608 0.000 0.844 6 G HN 0.804 nan 8.290 nan 0.000 0.571 7 R N 0.827 121.120 120.500 -0.345 0.000 2.313 7 R HA 0.001 4.341 4.340 -0.000 0.000 0.199 7 R C 0.523 176.774 176.300 -0.082 0.000 0.958 7 R CA 0.496 56.518 56.100 -0.130 0.000 1.047 7 R CB -0.006 30.305 30.300 0.018 0.000 0.955 7 R HN 0.883 nan 8.270 nan 0.000 0.481 8 Y N -1.734 118.604 120.300 0.063 0.000 2.524 8 Y HA 0.264 4.814 4.550 -0.000 0.000 0.266 8 Y C 0.426 176.338 175.900 0.021 0.000 1.180 8 Y CA -0.991 57.143 58.100 0.057 0.000 1.244 8 Y CB -0.112 38.401 38.460 0.088 0.000 1.125 8 Y HN -0.219 nan 8.280 nan 0.000 0.524 9 V N 0.783 120.590 119.914 -0.178 0.000 2.370 9 V HA 0.478 4.598 4.120 -0.000 0.000 0.279 9 V C -0.462 175.558 176.094 -0.124 0.000 1.029 9 V CA -0.946 61.238 62.300 -0.194 0.000 0.870 9 V CB 1.415 33.016 31.823 -0.371 0.000 0.984 9 V HN 0.271 nan 8.190 nan 0.000 0.451 10 K N 5.222 125.567 120.400 -0.090 0.000 2.166 10 K HA 0.748 5.068 4.320 -0.000 0.000 0.245 10 K C -1.185 175.397 176.600 -0.030 0.000 0.967 10 K CA -0.881 55.385 56.287 -0.036 0.000 0.863 10 K CB 2.196 34.699 32.500 0.004 0.000 1.107 10 K HN 0.763 nan 8.250 nan 0.000 0.436 11 I N 1.026 121.612 120.570 0.027 0.000 2.686 11 I HA 0.464 4.634 4.170 -0.000 0.000 0.295 11 I C -1.224 175.014 176.117 0.202 0.000 1.114 11 I CA -0.652 60.715 61.300 0.112 0.000 1.038 11 I CB 2.253 40.264 38.000 0.018 0.000 1.238 11 I HN 0.646 nan 8.210 nan 0.000 0.420 12 A N 4.815 127.841 122.820 0.343 0.000 2.488 12 A HA 0.678 4.998 4.320 -0.000 0.000 0.298 12 A C -1.013 176.767 177.584 0.327 0.000 1.044 12 A CA -0.690 51.523 52.037 0.294 0.000 0.693 12 A CB 1.923 21.006 19.000 0.139 0.000 1.272 12 A HN 0.584 nan 8.150 nan 0.000 0.402 13 R N 1.011 121.641 120.500 0.217 0.000 2.489 13 R HA 0.335 4.675 4.340 -0.000 0.000 0.287 13 R C -1.772 174.486 176.300 -0.071 0.000 1.053 13 R CA 0.507 56.514 56.100 -0.154 0.000 1.036 13 R CB 0.177 30.452 30.300 -0.041 0.000 0.966 13 R HN 0.755 nan 8.270 nan 0.000 0.432 14 Y N 2.380 122.457 120.300 -0.372 0.000 2.442 14 Y HA 0.305 4.855 4.550 -0.000 0.000 0.330 14 Y C 0.536 176.286 175.900 -0.249 0.000 1.100 14 Y CA 0.615 58.542 58.100 -0.289 0.000 1.034 14 Y CB 1.419 39.673 38.460 -0.344 0.000 1.285 14 Y HN 0.918 nan 8.280 nan 0.000 0.440 15 G N 2.487 110.790 108.800 -0.829 0.000 2.614 15 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.303 15 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.303 15 G C 1.028 175.832 174.900 -0.161 0.000 1.270 15 G CA 0.856 45.664 45.100 -0.485 0.000 0.988 15 G HN 1.558 nan 8.290 nan 0.000 0.551 16 S N 0.417 116.133 115.700 0.027 0.000 2.603 16 S HA 0.432 4.902 4.470 -0.000 0.000 0.229 16 S C 1.413 175.965 174.600 -0.081 0.000 0.972 16 S CA 1.254 59.436 58.200 -0.031 0.000 0.935 16 S CB 0.157 63.342 63.200 -0.025 0.000 0.769 16 S HN 2.200 nan 8.310 nan 0.000 0.536 17 G N -0.178 108.560 108.800 -0.105 0.000 3.504 17 G HA2 0.611 4.571 3.960 -0.000 0.000 0.157 17 G HA3 0.611 4.571 3.960 -0.000 0.000 0.157 17 G C -0.071 174.309 174.900 -0.867 0.000 1.245 17 G CA 0.101 44.988 45.100 -0.355 0.000 1.410 17 G HN 1.070 nan 8.290 nan 0.000 0.731 18 G N -1.260 107.052 108.800 -0.812 0.000 2.320 18 G HA2 0.545 4.505 3.960 -0.000 0.000 0.296 18 G HA3 0.545 4.505 3.960 -0.000 0.000 0.296 18 G C -2.240 172.643 174.900 -0.028 0.000 1.306 18 G CA -0.612 44.030 45.100 -0.763 0.000 0.836 18 G HN 0.672 nan 8.290 nan 0.000 0.517 19 L N -0.044 121.318 121.223 0.232 0.000 2.322 19 L HA 0.786 5.126 4.340 -0.000 0.000 0.279 19 L C 0.101 177.214 176.870 0.404 0.000 1.036 19 L CA -0.991 54.024 54.840 0.292 0.000 0.807 19 L CB 1.637 43.750 42.059 0.090 0.000 1.226 19 L HN 0.396 nan 8.230 nan 0.000 0.433 20 V N 1.925 122.012 119.914 0.288 0.000 2.525 20 V HA 0.890 5.010 4.120 -0.000 0.000 0.299 20 V C 0.396 176.441 176.094 -0.083 0.000 1.034 20 V CA 0.320 62.675 62.300 0.090 0.000 0.863 20 V CB 0.922 32.870 31.823 0.208 0.000 0.999 20 V HN 0.964 nan 8.190 nan 0.000 0.423 21 G N 2.966 111.596 108.800 -0.283 0.000 2.340 21 G HA2 0.461 4.421 3.960 -0.000 0.000 0.106 21 G HA3 0.461 4.421 3.960 -0.000 0.000 0.106 21 G C 0.651 175.551 174.900 -0.001 0.000 2.445 21 G CA 0.831 45.801 45.100 -0.216 0.000 1.363 21 G HN 1.931 nan 8.290 nan 0.000 0.412 22 G N -0.564 108.271 108.800 0.058 0.000 1.929 22 G HA2 0.389 4.349 3.960 -0.000 0.000 0.219 22 G HA3 0.389 4.349 3.960 -0.000 0.000 0.219 22 G C 1.310 176.258 174.900 0.080 0.000 2.200 22 G CA 1.249 46.393 45.100 0.073 0.000 1.552 22 G HN 2.032 nan 8.290 nan 0.000 0.498 23 G N -0.010 108.852 108.800 0.103 0.000 3.329 23 G HA2 0.499 4.459 3.960 -0.000 0.000 0.180 23 G HA3 0.499 4.459 3.960 -0.000 0.000 0.180 23 G C 1.494 176.446 174.900 0.086 0.000 1.640 23 G CA 0.888 46.042 45.100 0.090 0.000 1.018 23 G HN 1.585 nan 8.290 nan 0.000 0.581 24 G N -0.530 108.323 108.800 0.087 0.000 2.740 24 G HA2 0.046 4.006 3.960 -0.000 0.000 0.208 24 G HA3 0.046 4.006 3.960 -0.000 0.000 0.208 24 G C 1.116 176.053 174.900 0.062 0.000 1.148 24 G CA 0.589 45.736 45.100 0.079 0.000 0.795 24 G HN 0.421 nan 8.290 nan 0.000 0.526 25 K N -0.094 120.357 120.400 0.085 0.000 2.477 25 K HA 0.104 4.424 4.320 -0.000 0.000 0.208 25 K C 0.508 177.238 176.600 0.217 0.000 1.117 25 K CA -0.393 55.962 56.287 0.113 0.000 1.039 25 K CB 0.903 33.474 32.500 0.118 0.000 0.937 25 K HN 0.453 nan 8.250 nan 0.000 0.570 26 E N 2.477 122.779 120.200 0.170 0.000 2.481 26 E HA -0.096 4.254 4.350 -0.000 0.000 0.263 26 E C -0.723 175.998 176.600 0.201 0.000 0.992 26 E CA 0.815 57.314 56.400 0.166 0.000 0.938 26 E CB 0.569 30.321 29.700 0.087 0.000 0.933 26 E HN 0.017 nan 8.360 nan 0.000 0.453 27 Q N 3.345 123.302 119.800 0.261 0.000 2.285 27 Q HA 0.131 4.471 4.340 -0.000 0.000 0.269 27 Q C -1.222 174.987 176.000 0.348 0.000 1.030 27 Q CA -0.793 55.202 55.803 0.319 0.000 0.788 27 Q CB 1.574 30.593 28.738 0.468 0.000 1.266 27 Q HN 0.554 nan 8.270 nan 0.000 0.438 28 Y N 2.417 122.800 120.300 0.138 0.000 2.336 28 Y HA 0.279 4.829 4.550 -0.000 0.000 0.335 28 Y C -0.758 175.210 175.900 0.113 0.000 1.046 28 Y CA -0.842 57.318 58.100 0.100 0.000 1.198 28 Y CB 0.784 39.285 38.460 0.068 0.000 1.182 28 Y HN 0.311 nan 8.280 nan 0.000 0.502 29 V N 8.131 128.151 119.914 0.176 0.000 2.334 29 V HA 0.189 4.308 4.120 -0.000 0.000 0.281 29 V C 0.672 176.593 176.094 -0.288 0.000 1.016 29 V CA -0.530 61.743 62.300 -0.045 0.000 0.832 29 V CB 1.212 33.098 31.823 0.104 0.000 0.999 29 V HN 0.834 nan 8.190 nan 0.000 0.439 30 E N 2.649 122.560 120.200 -0.481 0.000 2.107 30 E HA -0.082 4.267 4.350 -0.000 0.000 0.191 30 E C 0.968 177.433 176.600 -0.224 0.000 0.982 30 E CA 0.310 56.392 56.400 -0.530 0.000 0.809 30 E CB 0.156 29.564 29.700 -0.487 0.000 0.756 30 E HN 0.671 nan 8.360 nan 0.000 0.459 31 N N 2.133 120.749 118.700 -0.140 0.000 2.402 31 N HA -0.037 4.703 4.740 -0.000 0.000 0.259 31 N C 1.081 176.590 175.510 -0.001 0.000 1.167 31 N CA -0.159 52.854 53.050 -0.063 0.000 0.949 31 N CB 0.816 39.275 38.487 -0.046 0.000 1.212 31 N HN 0.023 nan 8.380 nan 0.000 0.493 32 L N 6.416 127.639 121.223 -0.000 0.000 2.054 32 L HA -0.285 4.055 4.340 -0.000 0.000 0.220 32 L C 2.389 179.353 176.870 0.157 0.000 1.081 32 L CA 2.372 57.258 54.840 0.076 0.000 0.780 32 L CB -0.896 41.185 42.059 0.036 0.000 0.893 32 L HN 0.505 nan 8.230 nan 0.000 0.438 33 V N -1.190 118.773 119.914 0.082 0.000 2.490 33 V HA -0.230 3.889 4.120 -0.000 0.000 0.250 33 V C 2.459 178.592 176.094 0.064 0.000 1.061 33 V CA 2.612 64.953 62.300 0.069 0.000 1.064 33 V CB -0.783 31.060 31.823 0.034 0.000 0.670 33 V HN 0.538 nan 8.190 nan 0.000 0.461 34 L N -1.659 119.596 121.223 0.054 0.000 2.095 34 L HA 0.014 4.354 4.340 -0.000 0.000 0.204 34 L C 2.201 179.088 176.870 0.028 0.000 1.080 34 L CA 1.987 56.832 54.840 0.008 0.000 0.759 34 L CB -0.617 41.419 42.059 -0.038 0.000 0.914 34 L HN 0.654 nan 8.230 nan 0.000 0.439 35 W N 1.229 122.461 121.300 -0.113 0.000 2.333 35 W HA -0.228 4.432 4.660 -0.000 0.000 0.316 35 W C 2.343 178.825 176.519 -0.063 0.000 1.215 35 W CA 2.440 59.728 57.345 -0.095 0.000 1.278 35 W CB -0.242 29.197 29.460 -0.036 0.000 1.154 35 W HN 0.252 nan 8.180 nan 0.000 0.486 36 E N -0.289 119.980 120.200 0.115 0.000 2.070 36 E HA -0.295 4.055 4.350 -0.000 0.000 0.197 36 E C 1.854 178.375 176.600 -0.133 0.000 1.004 36 E CA 1.581 57.926 56.400 -0.091 0.000 0.805 36 E CB -0.641 29.091 29.700 0.054 0.000 0.744 36 E HN 0.264 nan 8.360 nan 0.000 0.451 37 N N 0.668 119.332 118.700 -0.060 0.000 2.223 37 N HA -0.109 4.631 4.740 -0.000 0.000 0.185 37 N C 1.751 177.205 175.510 -0.092 0.000 1.016 37 N CA 0.792 53.809 53.050 -0.054 0.000 0.863 37 N CB -0.087 38.387 38.487 -0.021 0.000 0.983 37 N HN 0.201 nan 8.380 nan 0.000 0.429 38 I N 0.137 120.614 120.570 -0.156 0.000 2.233 38 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 38 I C 1.796 177.824 176.117 -0.150 0.000 1.093 38 I CA 0.662 61.864 61.300 -0.164 0.000 1.380 38 I CB -0.144 37.710 38.000 -0.244 0.000 1.067 38 I HN 0.032 nan 8.210 nan 0.000 0.413 39 I N 0.835 121.234 120.570 -0.286 0.000 2.127 39 I HA -0.339 3.830 4.170 -0.000 0.000 0.241 39 I C 2.527 178.578 176.117 -0.110 0.000 1.075 39 I CA 1.634 62.779 61.300 -0.258 0.000 1.334 39 I CB -0.464 37.264 38.000 -0.454 0.000 1.040 39 I HN 0.125 nan 8.210 nan 0.000 0.405 40 K N -0.030 120.298 120.400 -0.120 0.000 2.074 40 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 40 K C 2.253 178.895 176.600 0.071 0.000 1.048 40 K CA 2.209 58.468 56.287 -0.047 0.000 0.926 40 K CB -0.453 32.025 32.500 -0.038 0.000 0.713 40 K HN 0.519 nan 8.250 nan 0.000 0.444 41 T N -0.633 113.958 114.554 0.060 0.000 2.851 41 T HA 0.021 4.370 4.350 -0.000 0.000 0.262 41 T C 2.068 176.904 174.700 0.227 0.000 1.043 41 T CA 0.986 63.158 62.100 0.119 0.000 1.140 41 T CB -0.104 68.699 68.868 -0.109 0.000 0.872 41 T HN 0.171 nan 8.240 nan 0.000 0.446 42 A N 0.050 122.977 122.820 0.179 0.000 1.986 42 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 42 A C 2.156 179.890 177.584 0.249 0.000 1.171 42 A CA 1.768 53.944 52.037 0.231 0.000 0.640 42 A CB -1.373 17.684 19.000 0.094 0.000 0.811 42 A HN 0.711 nan 8.150 nan 0.000 0.451 43 Y N 0.101 120.425 120.300 0.039 0.000 2.274 43 Y HA -0.253 4.297 4.550 -0.000 0.000 0.290 43 Y C 2.515 178.398 175.900 -0.029 0.000 1.145 43 Y CA 1.282 59.381 58.100 -0.001 0.000 1.203 43 Y CB -0.548 37.893 38.460 -0.032 0.000 0.984 43 Y HN 0.425 nan 8.280 nan 0.000 0.533 44 C N -0.473 118.830 119.300 0.005 0.000 2.410 44 C HA -0.174 4.286 4.460 -0.000 0.000 0.281 44 C C 2.214 176.957 174.990 -0.411 0.000 1.318 44 C CA 1.025 59.875 59.018 -0.280 0.000 1.776 44 C CB -1.917 25.538 27.740 -0.475 0.000 1.942 44 C HN 0.512 nan 8.230 nan 0.000 0.508 45 F N -0.270 119.700 119.950 0.033 0.000 2.695 45 F HA 0.296 4.823 4.527 -0.000 0.000 0.303 45 F C 1.872 177.665 175.800 -0.012 0.000 1.091 45 F CA -0.027 57.999 58.000 0.043 0.000 1.300 45 F CB -0.498 38.552 39.000 0.083 0.000 1.071 45 F HN 0.091 nan 8.300 nan 0.000 0.578 46 I N -0.531 120.059 120.570 0.035 0.000 2.315 46 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 46 I C 1.153 177.265 176.117 -0.008 0.000 1.125 46 I CA 1.326 62.609 61.300 -0.028 0.000 1.392 46 I CB -0.236 37.671 38.000 -0.156 0.000 1.065 46 I HN -0.026 nan 8.210 nan 0.000 0.424 47 T N 2.191 116.731 114.554 -0.023 0.000 2.779 47 T HA 0.305 4.655 4.350 -0.000 0.000 0.280 47 T C -2.428 172.306 174.700 0.057 0.000 0.987 47 T CA -1.946 60.150 62.100 -0.007 0.000 0.966 47 T CB 1.274 70.105 68.868 -0.063 0.000 0.933 47 T HN -0.118 nan 8.240 nan 0.000 0.442 48 P HA 0.226 nan 4.420 nan 0.000 0.266 48 P C -0.887 176.503 177.300 0.150 0.000 1.195 48 P CA -0.070 63.125 63.100 0.159 0.000 0.768 48 P CB 0.779 32.544 31.700 0.108 0.000 0.838 49 S N 1.072 116.935 115.700 0.271 0.000 2.537 49 S HA 0.453 4.923 4.470 -0.000 0.000 0.271 49 S C -0.338 174.512 174.600 0.416 0.000 1.148 49 S CA -0.552 57.778 58.200 0.217 0.000 0.868 49 S CB 0.783 63.978 63.200 -0.008 0.000 1.115 49 S HN 0.517 nan 8.310 nan 0.000 0.461 50 S N 3.004 118.883 115.700 0.298 0.000 2.617 50 S HA 0.279 4.748 4.470 -0.000 0.000 0.259 50 S C 0.875 175.742 174.600 0.444 0.000 1.301 50 S CA -0.200 58.224 58.200 0.374 0.000 0.984 50 S CB -0.044 63.289 63.200 0.221 0.000 0.954 50 S HN 0.921 nan 8.310 nan 0.000 0.572 51 Y N 1.206 121.663 120.300 0.261 0.000 2.163 51 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 51 Y C 2.892 178.805 175.900 0.022 0.000 1.136 51 Y CA 2.357 60.514 58.100 0.094 0.000 1.147 51 Y CB -0.956 37.353 38.460 -0.253 0.000 0.987 51 Y HN 0.915 nan 8.280 nan 0.000 0.509 52 T N -1.711 112.954 114.554 0.186 0.000 2.857 52 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 52 T C 2.044 176.687 174.700 -0.096 0.000 1.048 52 T CA 1.016 63.134 62.100 0.029 0.000 1.139 52 T CB -0.899 68.014 68.868 0.075 0.000 0.874 52 T HN 0.355 nan 8.240 nan 0.000 0.455 53 A N 1.829 124.628 122.820 -0.035 0.000 1.933 53 A HA 0.360 4.680 4.320 -0.000 0.000 0.218 53 A C 2.801 180.293 177.584 -0.154 0.000 1.175 53 A CA 1.796 53.790 52.037 -0.071 0.000 0.628 53 A CB -1.350 17.638 19.000 -0.020 0.000 0.814 53 A HN 0.773 nan 8.150 nan 0.000 0.444 54 A N -0.646 122.070 122.820 -0.175 0.000 1.930 54 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 54 A C 2.074 179.385 177.584 -0.454 0.000 1.175 54 A CA 1.587 53.478 52.037 -0.242 0.000 0.627 54 A CB -0.527 18.365 19.000 -0.180 0.000 0.815 54 A HN 0.615 nan 8.150 nan 0.000 0.443 55 L N -0.069 120.644 121.223 -0.851 0.000 2.046 55 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 55 L C 2.115 178.643 176.870 -0.569 0.000 1.077 55 L CA 2.523 56.630 54.840 -1.222 0.000 0.747 55 L CB -0.806 40.615 42.059 -1.064 0.000 0.896 55 L HN 0.389 nan 8.230 nan 0.000 0.432 56 E N -0.688 119.304 120.200 -0.347 0.000 2.033 56 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 56 E C 2.123 178.623 176.600 -0.167 0.000 1.011 56 E CA 2.232 58.510 56.400 -0.204 0.000 0.815 56 E CB -0.637 28.980 29.700 -0.138 0.000 0.755 56 E HN 0.534 nan 8.360 nan 0.000 0.451 57 T N 0.825 115.283 114.554 -0.160 0.000 2.674 57 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 57 T C 0.881 175.541 174.700 -0.067 0.000 1.039 57 T CA 1.053 63.094 62.100 -0.097 0.000 1.150 57 T CB -0.450 68.363 68.868 -0.092 0.000 0.864 57 T HN 0.310 nan 8.240 nan 0.000 0.427 58 A N 1.969 124.745 122.820 -0.073 0.000 2.425 58 A HA 0.290 4.610 4.320 -0.000 0.000 0.242 58 A C 0.547 178.107 177.584 -0.040 0.000 1.077 58 A CA -0.305 51.733 52.037 0.003 0.000 0.781 58 A CB 0.078 19.165 19.000 0.146 0.000 1.020 58 A HN 0.375 nan 8.150 nan 0.000 0.494 59 N N 1.033 119.728 118.700 -0.009 0.000 2.806 59 N HA 0.311 5.051 4.740 -0.000 0.000 0.315 59 N C -0.888 174.622 175.510 -0.001 0.000 1.738 59 N CA 0.133 53.170 53.050 -0.021 0.000 0.993 59 N CB 0.254 38.727 38.487 -0.022 0.000 1.324 59 N HN 0.717 nan 8.380 nan 0.000 0.493 60 I N -2.472 118.109 120.570 0.019 0.000 2.828 60 I HA 0.664 4.834 4.170 -0.000 0.000 0.302 60 I C -2.545 173.597 176.117 0.042 0.000 1.101 60 I CA -2.427 58.901 61.300 0.045 0.000 1.031 60 I CB 2.109 40.162 38.000 0.087 0.000 1.231 60 I HN -0.170 nan 8.210 nan 0.000 0.427 61 P HA 0.036 nan 4.420 nan 0.000 0.268 61 P C 0.465 177.806 177.300 0.068 0.000 1.204 61 P CA 0.161 63.282 63.100 0.033 0.000 0.768 61 P CB 1.137 32.857 31.700 0.033 0.000 0.842 62 E N 3.369 123.592 120.200 0.039 0.000 2.164 62 E HA -0.346 4.004 4.350 -0.000 0.000 0.206 62 E C 1.765 178.456 176.600 0.151 0.000 1.032 62 E CA 2.303 58.751 56.400 0.080 0.000 0.832 62 E CB -0.212 29.512 29.700 0.041 0.000 0.742 62 E HN 0.363 nan 8.360 nan 0.000 0.460 63 K N 0.879 121.341 120.400 0.104 0.000 2.032 63 K HA -0.263 4.057 4.320 -0.000 0.000 0.218 63 K C 1.732 178.405 176.600 0.121 0.000 1.054 63 K CA 2.591 58.937 56.287 0.099 0.000 0.941 63 K CB -0.396 32.142 32.500 0.064 0.000 0.720 63 K HN 0.336 nan 8.250 nan 0.000 0.449 64 D N -0.858 119.612 120.400 0.117 0.000 2.103 64 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 64 D C 1.921 178.310 176.300 0.147 0.000 0.978 64 D CA 1.260 55.323 54.000 0.106 0.000 0.829 64 D CB -0.282 40.567 40.800 0.081 0.000 0.981 64 D HN 0.235 nan 8.370 nan 0.000 0.464 65 F N 2.024 122.000 119.950 0.043 0.000 2.087 65 F HA -0.288 4.239 4.527 0.000 0.000 0.299 65 F C 2.685 178.565 175.800 0.133 0.000 1.100 65 F CA 1.596 59.627 58.000 0.051 0.000 1.226 65 F CB -0.270 38.713 39.000 -0.028 0.000 0.983 65 F HN -0.174 nan 8.300 nan 0.000 0.479 66 S N 0.175 116.091 115.700 0.361 0.000 2.383 66 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 66 S C 1.908 176.644 174.600 0.227 0.000 1.030 66 S CA 1.605 60.021 58.200 0.359 0.000 1.002 66 S CB -0.495 62.893 63.200 0.314 0.000 0.829 66 S HN 0.505 nan 8.310 nan 0.000 0.467 67 N N 0.821 119.606 118.700 0.142 0.000 2.080 67 N HA -0.071 4.669 4.740 -0.000 0.000 0.189 67 N C 1.976 177.543 175.510 0.095 0.000 1.036 67 N CA 1.529 54.641 53.050 0.104 0.000 0.846 67 N CB -0.964 37.561 38.487 0.063 0.000 1.015 67 N HN 0.428 nan 8.380 nan 0.000 0.423 68 C N 0.654 119.967 119.300 0.021 0.000 2.429 68 C HA -0.092 4.368 4.460 -0.000 0.000 0.277 68 C C 2.555 177.550 174.990 0.009 0.000 1.262 68 C CA 0.031 59.038 59.018 -0.018 0.000 1.733 68 C CB -1.503 26.167 27.740 -0.116 0.000 2.010 68 C HN 0.354 nan 8.230 nan 0.000 0.483 69 F N 1.677 121.484 119.950 -0.237 0.000 2.095 69 F HA -0.169 4.358 4.527 0.000 0.000 0.298 69 F C 2.677 178.415 175.800 -0.104 0.000 1.104 69 F CA 1.710 59.583 58.000 -0.211 0.000 1.232 69 F CB -0.371 38.545 39.000 -0.139 0.000 0.987 69 F HN 0.094 nan 8.300 nan 0.000 0.475 70 R N -0.906 119.684 120.500 0.149 0.000 2.096 70 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 70 R C 2.286 178.534 176.300 -0.086 0.000 1.127 70 R CA 1.783 57.898 56.100 0.025 0.000 0.968 70 R CB -0.915 29.438 30.300 0.089 0.000 0.861 70 R HN 0.420 nan 8.270 nan 0.000 0.440 71 F N 1.440 121.306 119.950 -0.140 0.000 2.126 71 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 71 F C 1.844 177.515 175.800 -0.214 0.000 1.096 71 F CA 1.460 59.376 58.000 -0.140 0.000 1.255 71 F CB -0.126 38.843 39.000 -0.051 0.000 0.997 71 F HN -0.093 nan 8.300 nan 0.000 0.479 72 L N 0.052 121.196 121.223 -0.131 0.000 2.044 72 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 72 L C 2.564 179.136 176.870 -0.498 0.000 1.075 72 L CA 1.589 56.285 54.840 -0.241 0.000 0.747 72 L CB -0.717 41.223 42.059 -0.198 0.000 0.903 72 L HN 0.070 nan 8.230 nan 0.000 0.435 73 K N 0.412 120.431 120.400 -0.635 0.000 2.032 73 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 73 K C 1.981 178.254 176.600 -0.545 0.000 1.048 73 K CA 1.609 57.558 56.287 -0.564 0.000 0.927 73 K CB 0.015 32.161 32.500 -0.590 0.000 0.712 73 K HN 0.254 nan 8.250 nan 0.000 0.441 74 E N -0.100 119.751 120.200 -0.583 0.000 2.204 74 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 74 E C 1.169 177.071 176.600 -1.164 0.000 0.990 74 E CA 0.717 56.701 56.400 -0.694 0.000 0.821 74 E CB 0.075 29.492 29.700 -0.472 0.000 0.750 74 E HN 0.347 nan 8.360 nan 0.000 0.477 75 N N -0.170 117.785 118.700 -1.242 0.000 2.280 75 N HA 0.007 4.747 4.740 -0.000 0.000 0.192 75 N C -0.473 174.258 175.510 -1.299 0.000 1.109 75 N CA 0.214 52.371 53.050 -1.489 0.000 0.855 75 N CB 0.523 37.801 38.487 -2.014 0.000 0.974 75 N HN 0.051 nan 8.380 nan 0.000 0.482 76 F N -1.152 118.502 119.950 -0.493 0.000 3.018 76 F HA -0.247 4.280 4.527 -0.000 0.000 0.287 76 F C 0.825 176.657 175.800 0.053 0.000 0.813 76 F CA -0.178 57.721 58.000 -0.167 0.000 1.209 76 F CB -2.973 35.984 39.000 -0.072 0.000 1.321 76 F HN 0.071 nan 8.300 nan 0.000 0.477 77 F N 0.346 120.287 119.950 -0.016 0.000 2.187 77 F HA 0.070 4.597 4.527 -0.000 0.000 0.295 77 F C 1.768 177.496 175.800 -0.122 0.000 1.091 77 F CA 0.593 58.562 58.000 -0.052 0.000 1.308 77 F CB 0.106 39.032 39.000 -0.124 0.000 1.030 77 F HN 0.088 nan 8.300 nan 0.000 0.487 78 I N 0.227 120.792 120.570 -0.009 0.000 2.525 78 I HA 0.584 4.754 4.170 -0.000 0.000 0.301 78 I C -0.520 175.607 176.117 0.017 0.000 0.992 78 I CA -1.052 60.178 61.300 -0.116 0.000 1.162 78 I CB 1.885 39.592 38.000 -0.488 0.000 1.332 78 I HN 0.012 nan 8.210 nan 0.000 0.458 79 I N 1.582 122.224 120.570 0.119 0.000 2.994 79 I HA 0.694 4.863 4.170 -0.000 0.000 0.306 79 I C -2.875 173.209 176.117 -0.054 0.000 1.195 79 I CA -2.733 58.648 61.300 0.137 0.000 1.001 79 I CB 2.057 40.185 38.000 0.213 0.000 1.244 79 I HN 0.284 nan 8.210 nan 0.000 0.437 80 P HA 0.033 nan 4.420 nan 0.000 0.264 80 P C 0.892 177.937 177.300 -0.425 0.000 1.179 80 P CA 0.462 63.096 63.100 -0.776 0.000 0.763 80 P CB 0.749 31.758 31.700 -1.150 0.000 0.806 81 G N 2.354 110.981 108.800 -0.288 0.000 2.450 81 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.220 81 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.220 81 G C 1.626 176.503 174.900 -0.038 0.000 1.130 81 G CA 1.084 46.132 45.100 -0.087 0.000 0.760 81 G HN 0.580 nan 8.290 nan 0.000 0.557 82 E N 0.553 120.702 120.200 -0.086 0.000 2.097 82 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 82 E C 2.047 178.764 176.600 0.196 0.000 1.000 82 E CA 1.257 57.682 56.400 0.042 0.000 0.804 82 E CB -0.900 28.825 29.700 0.042 0.000 0.740 82 E HN 0.546 nan 8.360 nan 0.000 0.454 83 Y N 0.618 120.911 120.300 -0.012 0.000 2.680 83 Y HA 0.022 4.572 4.550 -0.000 0.000 0.303 83 Y C 2.018 177.947 175.900 0.047 0.000 1.166 83 Y CA 0.328 58.425 58.100 -0.005 0.000 1.344 83 Y CB -0.788 37.667 38.460 -0.009 0.000 1.002 83 Y HN 0.422 nan 8.280 nan 0.000 0.537 84 N N 0.252 119.079 118.700 0.213 0.000 2.322 84 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 84 N C -0.263 175.358 175.510 0.184 0.000 1.088 84 N CA 0.068 53.233 53.050 0.192 0.000 0.885 84 N CB 0.337 38.911 38.487 0.144 0.000 1.013 84 N HN 0.437 nan 8.380 nan 0.000 0.472 89 N N 1.375 120.057 118.700 -0.030 0.000 2.667 89 N HA -0.239 4.501 4.740 -0.000 0.000 0.263 89 N C -1.087 174.375 175.510 -0.081 0.000 1.038 89 N CA 1.054 54.074 53.050 -0.049 0.000 0.749 89 N CB -1.255 37.211 38.487 -0.034 0.000 0.892 89 N HN 0.460 nan 8.380 nan 0.000 0.546 90 N N 0.042 118.666 118.700 -0.127 0.000 2.399 90 N HA 0.292 5.031 4.740 -0.000 0.000 0.295 90 N C 1.333 176.695 175.510 -0.248 0.000 1.048 90 N CA -0.795 52.146 53.050 -0.182 0.000 0.886 90 N CB 0.760 39.097 38.487 -0.251 0.000 1.185 90 N HN 0.344 nan 8.380 nan 0.000 0.487 91 R N 2.196 122.512 120.500 -0.307 0.000 2.275 91 R HA -0.013 4.327 4.340 -0.000 0.000 0.199 91 R C -0.031 176.004 176.300 -0.441 0.000 0.989 91 R CA 1.055 56.924 56.100 -0.386 0.000 1.016 91 R CB -0.139 29.889 30.300 -0.454 0.000 0.918 91 R HN 0.651 nan 8.270 nan 0.000 0.473 92 Y N 1.371 121.548 120.300 -0.205 0.000 2.468 92 Y HA 0.107 4.657 4.550 -0.000 0.000 0.268 92 Y C 2.173 177.858 175.900 -0.358 0.000 1.177 92 Y CA 0.161 58.163 58.100 -0.163 0.000 1.265 92 Y CB 0.782 39.252 38.460 0.018 0.000 1.103 92 Y HN 0.235 nan 8.280 nan 0.000 0.522 93 S N -0.231 115.235 115.700 -0.390 0.000 2.515 93 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 93 S C 1.939 176.488 174.600 -0.086 0.000 0.987 93 S CA 0.392 58.325 58.200 -0.445 0.000 0.936 93 S CB -0.036 62.958 63.200 -0.344 0.000 0.766 93 S HN 0.395 nan 8.310 nan 0.000 0.528 94 R N 1.375 121.848 120.500 -0.045 0.000 2.093 94 R HA 0.117 4.457 4.340 -0.000 0.000 0.224 94 R C 1.686 177.989 176.300 0.006 0.000 1.101 94 R CA 1.028 57.129 56.100 0.001 0.000 0.979 94 R CB -0.384 29.908 30.300 -0.015 0.000 0.877 94 R HN 0.542 nan 8.270 nan 0.000 0.441 95 N N 0.313 119.016 118.700 0.005 0.000 2.244 95 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 95 N C 1.621 176.952 175.510 -0.299 0.000 1.016 95 N CA 1.003 53.942 53.050 -0.184 0.000 0.866 95 N CB -0.255 38.184 38.487 -0.081 0.000 0.980 95 N HN 0.070 nan 8.380 nan 0.000 0.430 96 F N 1.914 121.758 119.950 -0.176 0.000 2.120 96 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 96 F C 2.335 178.094 175.800 -0.068 0.000 1.095 96 F CA 0.599 58.578 58.000 -0.035 0.000 1.249 96 F CB -0.904 38.143 39.000 0.078 0.000 0.995 96 F HN -0.026 nan 8.300 nan 0.000 0.480 97 L N -1.287 120.029 121.223 0.155 0.000 2.017 97 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 97 L C 2.501 179.290 176.870 -0.135 0.000 1.073 97 L CA 1.774 56.678 54.840 0.106 0.000 0.745 97 L CB -1.045 41.123 42.059 0.182 0.000 0.894 97 L HN 0.148 nan 8.230 nan 0.000 0.432 98 H N -0.228 118.686 119.070 -0.260 0.000 2.290 98 H HA -0.240 4.316 4.556 -0.000 0.000 0.298 98 H C 2.137 177.321 175.328 -0.240 0.000 1.087 98 H CA 2.176 58.058 56.048 -0.276 0.000 1.291 98 H CB -0.285 29.262 29.762 -0.359 0.000 1.369 98 H HN 0.229 nan 8.280 nan 0.000 0.492 99 Y N 0.676 120.754 120.300 -0.369 0.000 2.181 99 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 99 Y C 2.830 178.501 175.900 -0.382 0.000 1.146 99 Y CA 1.338 59.077 58.100 -0.601 0.000 1.164 99 Y CB -0.944 37.141 38.460 -0.625 0.000 0.982 99 Y HN 0.370 nan 8.280 nan 0.000 0.515 100 Q N -0.135 119.591 119.800 -0.124 0.000 2.050 100 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 100 Q C 2.478 178.405 176.000 -0.122 0.000 0.980 100 Q CA 2.126 57.916 55.803 -0.022 0.000 0.840 100 Q CB -0.369 28.500 28.738 0.219 0.000 0.898 100 Q HN 0.581 nan 8.270 nan 0.000 0.424 101 S N -0.684 114.739 115.700 -0.461 0.000 2.474 101 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 101 S C 1.351 175.743 174.600 -0.347 0.000 0.997 101 S CA 0.722 58.575 58.200 -0.578 0.000 0.949 101 S CB -0.243 62.393 63.200 -0.940 0.000 0.766 101 S HN 0.381 nan 8.310 nan 0.000 0.517 102 Y N 1.567 121.649 120.300 -0.364 0.000 2.466 102 Y HA 0.384 4.934 4.550 -0.000 0.000 0.272 102 Y C 1.951 177.320 175.900 -0.884 0.000 1.169 102 Y CA -0.009 57.866 58.100 -0.375 0.000 1.285 102 Y CB 0.059 38.425 38.460 -0.157 0.000 1.078 102 Y HN 0.446 nan 8.280 nan 0.000 0.523 103 G N -0.319 107.953 108.800 -0.879 0.000 2.141 103 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.231 103 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.231 103 G C 0.395 175.037 174.900 -0.429 0.000 0.984 103 G CA -0.052 44.342 45.100 -1.176 0.000 0.660 103 G HN 0.586 nan 8.290 nan 0.000 0.525 104 A N -0.411 122.216 122.820 -0.322 0.000 2.257 104 A HA 0.739 5.058 4.320 -0.000 0.000 0.290 104 A C 0.459 177.694 177.584 -0.581 0.000 1.201 104 A CA 0.114 51.951 52.037 -0.333 0.000 0.863 104 A CB 0.528 19.351 19.000 -0.294 0.000 1.256 104 A HN 0.718 nan 8.150 nan 0.000 0.506 105 N N 0.226 118.464 118.700 -0.770 0.000 2.501 105 N HA 0.274 5.014 4.740 -0.000 0.000 0.245 105 N C -2.048 173.061 175.510 -0.669 0.000 0.974 105 N CA -2.264 50.133 53.050 -1.087 0.000 0.941 105 N CB 1.456 39.300 38.487 -1.072 0.000 1.122 105 N HN 0.160 nan 8.380 nan 0.000 0.507 106 P HA -0.162 nan 4.420 nan 0.000 0.217 106 P C 1.356 178.143 177.300 -0.856 0.000 1.148 106 P CA 0.849 63.487 63.100 -0.771 0.000 0.828 106 P CB 0.521 31.574 31.700 -1.079 0.000 0.783 107 V N 0.295 119.850 119.914 -0.599 0.000 2.343 107 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 107 V C 2.764 178.693 176.094 -0.275 0.000 1.051 107 V CA 1.535 63.641 62.300 -0.323 0.000 1.036 107 V CB -1.175 30.567 31.823 -0.135 0.000 0.654 107 V HN 0.040 nan 8.190 nan 0.000 0.451 108 L N -0.556 120.478 121.223 -0.315 0.000 2.156 108 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 108 L C 2.447 179.131 176.870 -0.309 0.000 1.095 108 L CA 0.854 55.535 54.840 -0.265 0.000 0.770 108 L CB -0.709 41.198 42.059 -0.253 0.000 0.914 108 L HN 0.215 nan 8.230 nan 0.000 0.439 109 V N -0.727 118.919 119.914 -0.447 0.000 2.358 109 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 109 V C 2.595 178.416 176.094 -0.455 0.000 1.047 109 V CA 1.399 63.367 62.300 -0.553 0.000 1.035 109 V CB -0.466 30.741 31.823 -1.027 0.000 0.658 109 V HN 0.407 nan 8.190 nan 0.000 0.452 110 Q N -0.088 119.481 119.800 -0.384 0.000 2.050 110 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 110 Q C 2.102 177.997 176.000 -0.175 0.000 0.980 110 Q CA 1.769 57.437 55.803 -0.225 0.000 0.840 110 Q CB -0.725 27.985 28.738 -0.047 0.000 0.898 110 Q HN 0.612 nan 8.270 nan 0.000 0.424 111 D N 0.569 120.880 120.400 -0.147 0.000 2.137 111 D HA -0.188 4.452 4.640 -0.000 0.000 0.189 111 D C 1.828 178.058 176.300 -0.116 0.000 0.998 111 D CA 1.399 55.334 54.000 -0.109 0.000 0.839 111 D CB -0.085 40.652 40.800 -0.104 0.000 0.962 111 D HN 0.258 nan 8.370 nan 0.000 0.446 112 K N 0.141 120.451 120.400 -0.150 0.000 2.113 112 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 112 K C 2.366 178.896 176.600 -0.117 0.000 1.047 112 K CA 0.700 56.904 56.287 -0.138 0.000 0.928 112 K CB -0.201 32.197 32.500 -0.170 0.000 0.716 112 K HN 0.218 nan 8.250 nan 0.000 0.446 113 L N 0.613 121.756 121.223 -0.134 0.000 2.072 113 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 113 L C 2.499 179.326 176.870 -0.072 0.000 1.079 113 L CA 0.923 55.702 54.840 -0.101 0.000 0.752 113 L CB -0.372 41.608 42.059 -0.131 0.000 0.906 113 L HN 0.044 nan 8.230 nan 0.000 0.436 114 K N 0.858 121.209 120.400 -0.082 0.000 2.063 114 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 114 K C 1.500 178.087 176.600 -0.022 0.000 1.048 114 K CA 1.437 57.697 56.287 -0.044 0.000 0.928 114 K CB -0.106 32.372 32.500 -0.037 0.000 0.713 114 K HN 0.231 nan 8.250 nan 0.000 0.442 115 N N 0.177 118.858 118.700 -0.032 0.000 2.370 115 N HA 0.093 4.833 4.740 -0.000 0.000 0.198 115 N C -0.503 175.000 175.510 -0.010 0.000 1.156 115 N CA 0.480 53.519 53.050 -0.019 0.000 0.839 115 N CB 0.494 38.963 38.487 -0.029 0.000 0.989 115 N HN 0.206 nan 8.380 nan 0.000 0.468 116 A N 0.667 123.483 122.820 -0.006 0.000 2.269 116 A HA 0.601 4.921 4.320 -0.000 0.000 0.327 116 A C 0.076 177.684 177.584 0.040 0.000 1.112 116 A CA -0.559 51.487 52.037 0.015 0.000 0.865 116 A CB 1.527 20.533 19.000 0.009 0.000 1.227 116 A HN 0.100 nan 8.150 nan 0.000 0.498 117 K N 0.731 121.172 120.400 0.068 0.000 2.535 117 K HA 0.593 4.913 4.320 -0.000 0.000 0.250 117 K C -2.126 174.545 176.600 0.119 0.000 0.948 117 K CA -0.367 55.970 56.287 0.083 0.000 0.796 117 K CB 1.894 34.446 32.500 0.086 0.000 1.216 117 K HN 0.455 nan 8.250 nan 0.000 0.432 118 V N 3.680 123.659 119.914 0.109 0.000 2.656 118 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 118 V C -0.590 175.563 176.094 0.098 0.000 1.051 118 V CA -0.974 61.407 62.300 0.135 0.000 0.893 118 V CB 1.914 33.806 31.823 0.116 0.000 0.999 118 V HN 0.550 nan 8.190 nan 0.000 0.426 119 V N 5.453 125.431 119.914 0.106 0.000 2.394 119 V HA 0.456 4.576 4.120 -0.000 0.000 0.282 119 V C -0.237 175.829 176.094 -0.047 0.000 1.031 119 V CA -0.485 61.791 62.300 -0.042 0.000 0.881 119 V CB 1.679 33.337 31.823 -0.275 0.000 0.982 119 V HN 0.578 nan 8.190 nan 0.000 0.451 120 I N 6.303 126.835 120.570 -0.063 0.000 2.312 120 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 120 I C -0.108 175.943 176.117 -0.111 0.000 1.008 120 I CA -0.154 61.118 61.300 -0.046 0.000 1.226 120 I CB 1.356 39.351 38.000 -0.009 0.000 1.371 120 I HN 0.417 nan 8.210 nan 0.000 0.468 121 L N 6.467 127.613 121.223 -0.129 0.000 2.360 121 L HA 0.559 4.899 4.340 -0.000 0.000 0.265 121 L C 0.089 176.903 176.870 -0.095 0.000 1.066 121 L CA -0.125 54.606 54.840 -0.181 0.000 0.929 121 L CB 0.686 42.579 42.059 -0.276 0.000 1.306 121 L HN 0.927 nan 8.230 nan 0.000 0.434 122 G N 2.334 111.096 108.800 -0.063 0.000 2.949 122 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.658 122 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.658 122 G C -0.356 174.549 174.900 0.008 0.000 1.194 122 G CA -0.775 44.314 45.100 -0.019 0.000 1.204 122 G HN 0.571 nan 8.290 nan 0.000 0.524 123 C N 2.330 121.644 119.300 0.024 0.000 2.294 123 C HA 0.579 5.039 4.460 -0.000 0.000 0.348 123 C C 1.672 176.713 174.990 0.084 0.000 1.355 123 C CA 0.098 59.146 59.018 0.051 0.000 1.774 123 C CB -0.810 26.967 27.740 0.061 0.000 2.259 123 C HN 1.151 nan 8.230 nan 0.000 0.570 124 G N -0.099 108.746 108.800 0.074 0.000 3.288 124 G HA2 0.489 4.449 3.960 -0.000 0.000 0.337 124 G HA3 0.489 4.449 3.960 -0.000 0.000 0.337 124 G C 0.805 175.754 174.900 0.082 0.000 1.142 124 G CA 0.621 45.778 45.100 0.095 0.000 1.304 124 G HN 0.732 nan 8.290 nan 0.000 0.475 125 G N 1.870 110.697 108.800 0.045 0.000 5.064 125 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.277 125 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.277 125 G C 1.435 176.363 174.900 0.047 0.000 1.580 125 G CA 0.393 45.509 45.100 0.026 0.000 1.109 125 G HN 0.547 nan 8.290 nan 0.000 0.695 126 I N 2.240 122.854 120.570 0.074 0.000 2.142 126 I HA 0.049 4.219 4.170 -0.000 0.000 0.240 126 I C 3.106 179.258 176.117 0.059 0.000 1.078 126 I CA 2.117 63.457 61.300 0.066 0.000 1.343 126 I CB -0.563 37.483 38.000 0.077 0.000 1.046 126 I HN 0.508 nan 8.210 nan 0.000 0.405 127 G N 0.127 108.958 108.800 0.051 0.000 2.418 127 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 127 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 127 G C 1.338 176.260 174.900 0.038 0.000 1.158 127 G CA 1.181 46.306 45.100 0.042 0.000 0.771 127 G HN 0.490 nan 8.290 nan 0.000 0.545 128 N N -0.298 118.416 118.700 0.022 0.000 2.023 128 N HA -0.298 4.442 4.740 -0.000 0.000 0.200 128 N C 2.017 177.517 175.510 -0.015 0.000 1.048 128 N CA 1.910 54.939 53.050 -0.034 0.000 0.872 128 N CB -0.407 38.003 38.487 -0.128 0.000 1.070 128 N HN 0.567 nan 8.380 nan 0.000 0.441 129 H N -0.868 118.147 119.070 -0.091 0.000 2.352 129 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 129 H C 2.071 177.369 175.328 -0.051 0.000 1.097 129 H CA 1.534 57.532 56.048 -0.082 0.000 1.311 129 H CB 0.094 29.807 29.762 -0.082 0.000 1.377 129 H HN 0.096 nan 8.280 nan 0.000 0.504 130 V N 0.466 120.462 119.914 0.135 0.000 2.392 130 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 130 V C 2.626 178.762 176.094 0.071 0.000 1.059 130 V CA 1.851 64.193 62.300 0.071 0.000 1.051 130 V CB -0.602 31.246 31.823 0.041 0.000 0.658 130 V HN 0.671 nan 8.190 nan 0.000 0.455 131 S N 0.421 116.155 115.700 0.056 0.000 2.368 131 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 131 S C 1.950 176.575 174.600 0.041 0.000 1.030 131 S CA 1.634 59.860 58.200 0.043 0.000 0.999 131 S CB -0.740 62.477 63.200 0.029 0.000 0.844 131 S HN 0.392 nan 8.310 nan 0.000 0.459 132 V N 2.326 122.257 119.914 0.029 0.000 2.255 132 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 132 V C 2.504 178.628 176.094 0.049 0.000 1.051 132 V CA 1.901 64.209 62.300 0.014 0.000 1.018 132 V CB -1.146 30.649 31.823 -0.046 0.000 0.641 132 V HN 0.442 nan 8.190 nan 0.000 0.445 133 I N -0.172 120.448 120.570 0.083 0.000 2.151 133 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 133 I C 2.456 178.619 176.117 0.077 0.000 1.080 133 I CA 1.786 63.136 61.300 0.082 0.000 1.339 133 I CB -0.358 37.691 38.000 0.081 0.000 1.039 133 I HN 0.242 nan 8.210 nan 0.000 0.409 134 L N 0.055 121.321 121.223 0.072 0.000 2.056 134 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 134 L C 2.843 179.759 176.870 0.077 0.000 1.078 134 L CA 1.200 56.084 54.840 0.073 0.000 0.749 134 L CB -0.767 41.333 42.059 0.067 0.000 0.901 134 L HN 0.249 nan 8.230 nan 0.000 0.433 135 A N 0.437 123.300 122.820 0.072 0.000 1.883 135 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 135 A C 2.373 180.024 177.584 0.112 0.000 1.186 135 A CA 2.424 54.507 52.037 0.077 0.000 0.624 135 A CB -1.000 18.034 19.000 0.057 0.000 0.822 135 A HN 0.520 nan 8.150 nan 0.000 0.444 136 T N -3.064 111.556 114.554 0.109 0.000 3.055 136 T HA 0.025 4.375 4.350 -0.000 0.000 0.265 136 T C 1.609 176.458 174.700 0.248 0.000 1.111 136 T CA 1.302 63.487 62.100 0.142 0.000 1.118 136 T CB -0.173 68.743 68.868 0.080 0.000 0.909 136 T HN 0.275 nan 8.240 nan 0.000 0.501 137 S N 0.775 116.599 115.700 0.205 0.000 2.562 137 S HA 0.428 4.898 4.470 -0.000 0.000 0.221 137 S C 1.690 176.327 174.600 0.061 0.000 0.975 137 S CA 0.279 58.607 58.200 0.213 0.000 0.918 137 S CB -0.113 63.173 63.200 0.144 0.000 0.772 137 S HN 0.959 nan 8.310 nan 0.000 0.531 138 G N 1.519 110.376 108.800 0.096 0.000 2.138 138 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.193 138 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.193 138 G C -0.023 174.845 174.900 -0.054 0.000 0.998 138 G CA -0.677 44.385 45.100 -0.064 0.000 0.668 138 G HN 0.373 nan 8.290 nan 0.000 0.516 139 I N 1.746 122.320 120.570 0.006 0.000 2.821 139 I HA 0.070 4.240 4.170 -0.000 0.000 0.294 139 I C 1.999 178.132 176.117 0.027 0.000 1.210 139 I CA 1.496 62.806 61.300 0.016 0.000 1.430 139 I CB 0.418 38.444 38.000 0.043 0.000 1.356 139 I HN 0.191 nan 8.210 nan 0.000 0.563 140 G N 5.892 114.702 108.800 0.016 0.000 2.443 140 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 140 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 140 G C 0.605 175.525 174.900 0.034 0.000 1.131 140 G CA 0.317 45.431 45.100 0.024 0.000 0.775 140 G HN 0.726 nan 8.290 nan 0.000 0.547 141 E N -0.761 119.461 120.200 0.038 0.000 2.343 141 E HA 0.442 4.792 4.350 -0.000 0.000 0.286 141 E C -1.853 174.774 176.600 0.044 0.000 0.915 141 E CA -0.720 55.704 56.400 0.040 0.000 0.784 141 E CB 1.473 31.195 29.700 0.038 0.000 1.251 141 E HN -0.021 nan 8.360 nan 0.000 0.407 142 I N 4.259 124.852 120.570 0.039 0.000 2.530 142 I HA 0.453 4.622 4.170 -0.000 0.000 0.297 142 I C -0.547 175.583 176.117 0.021 0.000 1.011 142 I CA -0.492 60.830 61.300 0.036 0.000 1.107 142 I CB 1.893 39.914 38.000 0.035 0.000 1.285 142 I HN 0.494 nan 8.210 nan 0.000 0.436 143 I N 6.247 126.821 120.570 0.007 0.000 2.410 143 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 143 I C -0.964 175.130 176.117 -0.039 0.000 1.009 143 I CA -0.322 60.969 61.300 -0.016 0.000 1.111 143 I CB 1.129 39.114 38.000 -0.026 0.000 1.262 143 I HN 0.254 nan 8.210 nan 0.000 0.443 144 L N 7.494 128.699 121.223 -0.029 0.000 2.275 144 L HA 0.547 4.887 4.340 -0.000 0.000 0.288 144 L C -0.443 176.397 176.870 -0.051 0.000 1.046 144 L CA -0.314 54.509 54.840 -0.029 0.000 0.805 144 L CB 0.992 43.051 42.059 -0.001 0.000 1.193 144 L HN 0.479 nan 8.230 nan 0.000 0.426 145 I N 3.000 123.528 120.570 -0.070 0.000 2.563 145 I HA 0.367 4.537 4.170 -0.000 0.000 0.276 145 I C -1.048 175.029 176.117 -0.065 0.000 1.074 145 I CA -0.073 61.172 61.300 -0.092 0.000 1.124 145 I CB 1.100 38.998 38.000 -0.170 0.000 1.225 145 I HN 0.546 nan 8.210 nan 0.000 0.482 146 D N 3.403 123.781 120.400 -0.037 0.000 2.655 146 D HA 0.239 4.879 4.640 -0.000 0.000 0.229 146 D C -0.878 175.413 176.300 -0.016 0.000 1.229 146 D CA -0.355 53.634 54.000 -0.018 0.000 0.807 146 D CB 2.772 43.576 40.800 0.007 0.000 1.514 146 D HN 0.380 nan 8.370 nan 0.000 0.444 147 N N 1.557 120.251 118.700 -0.009 0.000 2.365 147 N HA 0.077 4.817 4.740 -0.000 0.000 0.257 147 N C -1.111 174.393 175.510 -0.009 0.000 1.287 147 N CA -0.310 52.733 53.050 -0.010 0.000 0.882 147 N CB 0.629 39.111 38.487 -0.009 0.000 1.250 147 N HN 0.269 nan 8.380 nan 0.000 0.507 148 D N 0.623 121.019 120.400 -0.007 0.000 2.326 148 D HA 0.306 4.946 4.640 -0.000 0.000 0.248 148 D C -0.345 175.937 176.300 -0.030 0.000 1.001 148 D CA -0.024 53.969 54.000 -0.012 0.000 0.961 148 D CB 1.438 42.239 40.800 0.002 0.000 1.183 148 D HN 0.041 nan 8.370 nan 0.000 0.502 149 Q N -0.005 119.770 119.800 -0.042 0.000 2.266 149 Q HA 0.499 4.839 4.340 -0.000 0.000 0.261 149 Q C -0.472 175.472 176.000 -0.094 0.000 0.985 149 Q CA -0.500 55.260 55.803 -0.072 0.000 0.873 149 Q CB 1.877 30.577 28.738 -0.063 0.000 1.306 149 Q HN 0.329 nan 8.270 nan 0.000 0.447 150 I N 2.524 122.988 120.570 -0.175 0.000 2.671 150 I HA -0.047 4.123 4.170 -0.000 0.000 0.285 150 I C 0.592 176.633 176.117 -0.126 0.000 1.148 150 I CA 0.456 61.617 61.300 -0.231 0.000 1.386 150 I CB 0.023 37.717 38.000 -0.510 0.000 1.406 150 I HN 0.384 nan 8.210 nan 0.000 0.540 151 E N 4.537 124.701 120.200 -0.059 0.000 2.314 151 E HA 0.035 4.385 4.350 -0.000 0.000 0.262 151 E C 0.869 177.458 176.600 -0.018 0.000 1.093 151 E CA -0.250 56.130 56.400 -0.033 0.000 0.908 151 E CB 0.942 30.633 29.700 -0.014 0.000 1.091 151 E HN 0.634 nan 8.360 nan 0.000 0.425 152 N N 0.311 119.001 118.700 -0.016 0.000 2.166 152 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 152 N C 1.660 177.176 175.510 0.010 0.000 1.019 152 N CA 2.035 55.082 53.050 -0.005 0.000 0.856 152 N CB -0.030 38.451 38.487 -0.010 0.000 0.993 152 N HN 0.382 nan 8.380 nan 0.000 0.426 153 T N -1.332 113.226 114.554 0.007 0.000 3.085 153 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 153 T C 0.953 175.667 174.700 0.023 0.000 1.127 153 T CA 0.996 63.101 62.100 0.008 0.000 1.103 153 T CB -0.731 68.135 68.868 -0.003 0.000 0.921 153 T HN 0.392 nan 8.240 nan 0.000 0.510 154 N N 0.171 118.900 118.700 0.047 0.000 2.515 154 N HA 0.190 4.930 4.740 -0.000 0.000 0.185 154 N C 1.469 177.045 175.510 0.109 0.000 1.109 154 N CA 0.126 53.228 53.050 0.087 0.000 0.903 154 N CB -0.037 38.538 38.487 0.147 0.000 0.969 154 N HN 0.360 nan 8.380 nan 0.000 0.450 155 L N 0.086 121.363 121.223 0.089 0.000 2.291 155 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 155 L C 2.042 178.929 176.870 0.028 0.000 1.120 155 L CA 0.860 55.753 54.840 0.089 0.000 0.799 155 L CB -0.285 41.816 42.059 0.070 0.000 0.925 155 L HN 0.192 nan 8.230 nan 0.000 0.446 156 T N -0.156 114.404 114.554 0.010 0.000 2.821 156 T HA -0.118 4.231 4.350 -0.000 0.000 0.267 156 T C 1.856 176.528 174.700 -0.047 0.000 1.046 156 T CA 1.237 63.326 62.100 -0.018 0.000 1.139 156 T CB 0.006 68.865 68.868 -0.015 0.000 0.871 156 T HN 0.469 nan 8.240 nan 0.000 0.454 157 R N 0.518 120.992 120.500 -0.043 0.000 2.279 157 R HA 0.211 4.551 4.340 -0.000 0.000 0.195 157 R C 0.543 176.790 176.300 -0.089 0.000 0.905 157 R CA 0.079 56.139 56.100 -0.066 0.000 1.044 157 R CB 0.163 30.429 30.300 -0.056 0.000 1.056 157 R HN 0.345 nan 8.270 nan 0.000 0.535 158 Q N 2.079 121.810 119.800 -0.116 0.000 2.901 158 Q HA 0.221 4.561 4.340 -0.000 0.000 0.265 158 Q C 0.466 176.209 176.000 -0.429 0.000 1.263 158 Q CA -0.236 55.389 55.803 -0.295 0.000 1.088 158 Q CB 1.710 30.279 28.738 -0.281 0.000 1.339 158 Q HN -0.057 nan 8.270 nan 0.000 0.546 159 V N 1.395 121.118 119.914 -0.319 0.000 3.171 159 V HA -0.247 3.873 4.120 -0.000 0.000 0.273 159 V C 1.499 177.397 176.094 -0.327 0.000 1.187 159 V CA 1.702 63.825 62.300 -0.294 0.000 1.191 159 V CB -0.356 31.277 31.823 -0.316 0.000 0.808 159 V HN 0.688 nan 8.190 nan 0.000 0.549 160 L N -2.048 118.876 121.223 -0.498 0.000 2.590 160 L HA 0.277 4.617 4.340 -0.000 0.000 0.227 160 L C 0.426 177.238 176.870 -0.096 0.000 1.099 160 L CA 0.115 54.745 54.840 -0.350 0.000 0.872 160 L CB 0.191 42.014 42.059 -0.393 0.000 1.088 160 L HN 0.241 nan 8.230 nan 0.000 0.479 161 F N -0.497 119.425 119.950 -0.047 0.000 2.421 161 F HA 0.280 4.807 4.527 -0.000 0.000 0.337 161 F C 0.863 176.644 175.800 -0.032 0.000 1.105 161 F CA -1.092 56.887 58.000 -0.035 0.000 1.049 161 F CB 1.505 40.487 39.000 -0.030 0.000 1.139 161 F HN -0.162 nan 8.300 nan 0.000 0.479 162 S N 1.632 117.436 115.700 0.174 0.000 2.632 162 S HA 0.090 4.560 4.470 -0.000 0.000 0.267 162 S C 0.992 175.624 174.600 0.054 0.000 1.276 162 S CA -0.853 57.394 58.200 0.078 0.000 0.998 162 S CB 1.298 64.524 63.200 0.044 0.000 0.953 162 S HN 0.676 nan 8.310 nan 0.000 0.547 163 E N 0.879 121.096 120.200 0.029 0.000 2.118 163 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 163 E C 0.937 177.533 176.600 -0.007 0.000 0.992 163 E CA 1.029 57.436 56.400 0.011 0.000 0.804 163 E CB -0.127 29.576 29.700 0.006 0.000 0.741 163 E HN 0.527 nan 8.360 nan 0.000 0.458 164 D N 1.011 121.407 120.400 -0.007 0.000 2.172 164 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 164 D C 1.341 177.616 176.300 -0.041 0.000 0.999 164 D CA 1.071 55.060 54.000 -0.019 0.000 0.856 164 D CB -0.178 40.615 40.800 -0.012 0.000 0.934 164 D HN 0.090 nan 8.370 nan 0.000 0.453 165 D N -0.367 120.000 120.400 -0.054 0.000 2.348 165 D HA -0.059 4.581 4.640 -0.000 0.000 0.216 165 D C 0.643 176.843 176.300 -0.166 0.000 0.970 165 D CA -0.010 53.919 54.000 -0.119 0.000 0.889 165 D CB -0.134 40.570 40.800 -0.160 0.000 0.912 165 D HN 0.058 nan 8.370 nan 0.000 0.524 166 V N -0.086 119.758 119.914 -0.117 0.000 2.720 166 V HA 0.248 4.368 4.120 -0.000 0.000 0.307 166 V C 1.543 177.577 176.094 -0.100 0.000 1.071 166 V CA 1.589 63.823 62.300 -0.110 0.000 1.199 166 V CB 0.635 32.420 31.823 -0.062 0.000 0.900 166 V HN 0.562 nan 8.190 nan 0.000 0.494 167 G N 5.202 113.940 108.800 -0.103 0.000 2.659 167 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.212 167 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.212 167 G C 0.391 175.232 174.900 -0.099 0.000 1.226 167 G CA 0.246 45.295 45.100 -0.084 0.000 0.739 167 G HN 0.813 nan 8.290 nan 0.000 0.528 168 K N 1.020 121.346 120.400 -0.124 0.000 2.188 168 K HA 0.309 4.629 4.320 -0.000 0.000 0.246 168 K C -0.208 176.306 176.600 -0.143 0.000 1.026 168 K CA -0.252 55.961 56.287 -0.123 0.000 0.871 168 K CB 0.129 32.553 32.500 -0.127 0.000 1.042 168 K HN 0.220 nan 8.250 nan 0.000 0.509 169 N N 2.001 120.636 118.700 -0.109 0.000 2.442 169 N HA 0.007 4.747 4.740 -0.000 0.000 0.265 169 N C 0.665 176.107 175.510 -0.113 0.000 1.138 169 N CA 0.216 53.211 53.050 -0.091 0.000 0.956 169 N CB 0.958 39.413 38.487 -0.054 0.000 1.067 169 N HN 0.417 nan 8.380 nan 0.000 0.474 170 K N 0.710 121.042 120.400 -0.113 0.000 2.030 170 K HA -0.296 4.024 4.320 -0.000 0.000 0.222 170 K C 1.802 178.426 176.600 0.041 0.000 1.056 170 K CA 2.298 58.557 56.287 -0.046 0.000 0.957 170 K CB -0.459 32.076 32.500 0.057 0.000 0.727 170 K HN 0.647 nan 8.250 nan 0.000 0.452 171 T N 0.491 115.060 114.554 0.026 0.000 2.649 171 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 171 T C 1.893 176.609 174.700 0.027 0.000 1.036 171 T CA 2.215 64.332 62.100 0.028 0.000 1.157 171 T CB -0.185 68.685 68.868 0.004 0.000 0.861 171 T HN 0.445 nan 8.240 nan 0.000 0.445 172 E N -0.409 119.793 120.200 0.002 0.000 2.112 172 E HA -0.068 4.281 4.350 -0.000 0.000 0.190 172 E C 2.373 178.980 176.600 0.012 0.000 0.979 172 E CA 1.100 57.499 56.400 -0.001 0.000 0.814 172 E CB -0.131 29.557 29.700 -0.020 0.000 0.762 172 E HN 0.502 nan 8.360 nan 0.000 0.460 173 V N 3.110 123.028 119.914 0.007 0.000 2.261 173 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 173 V C 2.652 178.815 176.094 0.115 0.000 1.047 173 V CA 1.957 64.281 62.300 0.041 0.000 1.015 173 V CB -0.698 31.114 31.823 -0.018 0.000 0.642 173 V HN 0.523 nan 8.190 nan 0.000 0.446 174 I N -0.749 119.921 120.570 0.167 0.000 2.493 174 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 174 I C 2.365 178.525 176.117 0.072 0.000 1.160 174 I CA 2.044 63.429 61.300 0.142 0.000 1.445 174 I CB -0.566 37.523 38.000 0.148 0.000 1.086 174 I HN 0.297 nan 8.210 nan 0.000 0.433 175 K N 2.303 122.737 120.400 0.056 0.000 2.057 175 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 175 K C 2.476 179.095 176.600 0.032 0.000 1.049 175 K CA 2.143 58.451 56.287 0.036 0.000 0.931 175 K CB -0.142 32.373 32.500 0.025 0.000 0.714 175 K HN 0.577 nan 8.250 nan 0.000 0.440 176 R N 0.015 120.535 120.500 0.033 0.000 2.115 176 R HA -0.028 4.312 4.340 -0.000 0.000 0.226 176 R C 1.671 177.987 176.300 0.027 0.000 1.100 176 R CA 1.156 57.271 56.100 0.025 0.000 0.980 176 R CB -0.168 30.144 30.300 0.020 0.000 0.875 176 R HN 0.125 nan 8.270 nan 0.000 0.445 177 E N 1.592 121.815 120.200 0.037 0.000 2.072 177 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 177 E C 2.180 178.791 176.600 0.018 0.000 0.985 177 E CA 1.085 57.502 56.400 0.028 0.000 0.801 177 E CB -0.174 29.548 29.700 0.036 0.000 0.750 177 E HN 0.430 nan 8.360 nan 0.000 0.452 178 L N 0.281 121.518 121.223 0.023 0.000 2.191 178 L HA -0.156 4.183 4.340 -0.000 0.000 0.212 178 L C 2.223 179.108 176.870 0.025 0.000 1.103 178 L CA 0.418 55.273 54.840 0.024 0.000 0.769 178 L CB -0.316 41.760 42.059 0.029 0.000 0.908 178 L HN 0.088 nan 8.230 nan 0.000 0.438 179 L N -0.512 120.724 121.223 0.023 0.000 2.209 179 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 179 L C 2.415 179.294 176.870 0.015 0.000 1.094 179 L CA 1.424 56.276 54.840 0.021 0.000 0.790 179 L CB -0.525 41.546 42.059 0.019 0.000 0.932 179 L HN 0.067 nan 8.230 nan 0.000 0.447 180 K N -0.739 119.668 120.400 0.012 0.000 2.097 180 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 180 K C 2.244 178.845 176.600 0.002 0.000 1.049 180 K CA 1.273 57.563 56.287 0.005 0.000 0.933 180 K CB -0.015 32.488 32.500 0.004 0.000 0.717 180 K HN 0.160 nan 8.250 nan 0.000 0.442 181 R N -0.077 120.426 120.500 0.005 0.000 2.100 181 R HA 0.020 4.360 4.340 -0.000 0.000 0.220 181 R C 0.382 176.688 176.300 0.010 0.000 1.091 181 R CA 0.701 56.802 56.100 0.003 0.000 0.986 181 R CB 0.194 30.497 30.300 0.005 0.000 0.888 181 R HN -0.002 nan 8.270 nan 0.000 0.444 182 N N -0.588 118.127 118.700 0.024 0.000 2.653 182 N HA 0.005 4.745 4.740 -0.000 0.000 0.261 182 N C -0.229 175.303 175.510 0.037 0.000 1.216 182 N CA -0.135 52.938 53.050 0.037 0.000 0.784 182 N CB 1.413 39.944 38.487 0.073 0.000 1.327 182 N HN -0.012 nan 8.380 nan 0.000 0.539 183 S N 1.570 117.286 115.700 0.026 0.000 2.515 183 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 183 S C 1.070 175.689 174.600 0.032 0.000 0.987 183 S CA 0.643 58.857 58.200 0.024 0.000 0.936 183 S CB -0.063 63.146 63.200 0.015 0.000 0.766 183 S HN 0.596 nan 8.310 nan 0.000 0.528 184 E N 1.128 121.354 120.200 0.043 0.000 2.208 184 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 184 E C 0.906 177.537 176.600 0.052 0.000 0.988 184 E CA 0.708 57.140 56.400 0.052 0.000 0.828 184 E CB -0.276 29.469 29.700 0.075 0.000 0.763 184 E HN 0.855 nan 8.360 nan 0.000 0.478 185 I N -0.936 119.667 120.570 0.056 0.000 2.713 185 I HA 0.216 4.386 4.170 -0.000 0.000 0.300 185 I C 0.008 176.149 176.117 0.039 0.000 1.009 185 I CA -0.867 60.463 61.300 0.051 0.000 1.305 185 I CB 1.450 39.485 38.000 0.058 0.000 1.430 185 I HN -0.249 nan 8.210 nan 0.000 0.546 186 S N 4.236 119.957 115.700 0.035 0.000 2.475 186 S HA 0.806 5.276 4.470 -0.000 0.000 0.298 186 S C -0.551 174.066 174.600 0.028 0.000 1.119 186 S CA -0.659 57.558 58.200 0.029 0.000 1.085 186 S CB 1.636 64.851 63.200 0.026 0.000 1.028 186 S HN 0.598 nan 8.310 nan 0.000 0.489 187 V N 2.134 122.062 119.914 0.024 0.000 2.823 187 V HA 0.758 4.878 4.120 -0.000 0.000 0.312 187 V C -0.302 175.801 176.094 0.015 0.000 1.072 187 V CA -0.608 61.705 62.300 0.021 0.000 0.937 187 V CB 2.145 33.982 31.823 0.023 0.000 1.013 187 V HN 1.064 nan 8.190 nan 0.000 0.430 188 S N 2.273 117.979 115.700 0.010 0.000 2.570 188 S HA 0.694 5.164 4.470 -0.000 0.000 0.286 188 S C -1.091 173.507 174.600 -0.004 0.000 1.099 188 S CA -0.963 57.239 58.200 0.004 0.000 0.913 188 S CB 2.162 65.364 63.200 0.004 0.000 1.085 188 S HN 0.783 nan 8.310 nan 0.000 0.480 189 E N 0.859 121.054 120.200 -0.008 0.000 2.227 189 E HA 0.640 4.990 4.350 -0.000 0.000 0.268 189 E C -1.211 175.376 176.600 -0.023 0.000 0.907 189 E CA -0.619 55.772 56.400 -0.014 0.000 0.786 189 E CB 2.047 31.742 29.700 -0.009 0.000 1.191 189 E HN 0.413 nan 8.360 nan 0.000 0.411 190 I N 1.799 122.349 120.570 -0.035 0.000 2.497 190 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 190 I C -0.380 175.713 176.117 -0.041 0.000 1.060 190 I CA -0.718 60.557 61.300 -0.042 0.000 1.071 190 I CB 1.789 39.751 38.000 -0.063 0.000 1.216 190 I HN 0.625 nan 8.210 nan 0.000 0.442 191 A N 7.274 130.076 122.820 -0.030 0.000 3.046 191 A HA 0.405 4.725 4.320 -0.000 0.000 0.259 191 A C -0.475 177.093 177.584 -0.026 0.000 1.843 191 A CA 0.266 52.288 52.037 -0.025 0.000 1.451 191 A CB -0.573 18.416 19.000 -0.019 0.000 1.025 191 A HN 0.530 nan 8.150 nan 0.000 0.625 192 L N 0.441 121.643 121.223 -0.036 0.000 2.464 192 L HA 0.640 4.980 4.340 -0.000 0.000 0.266 192 L C -1.409 175.439 176.870 -0.037 0.000 0.965 192 L CA -0.479 54.338 54.840 -0.038 0.000 0.833 192 L CB 1.991 44.014 42.059 -0.060 0.000 1.296 192 L HN 0.287 nan 8.230 nan 0.000 0.405 193 N N 4.273 122.965 118.700 -0.013 0.000 2.384 193 N HA 0.568 5.308 4.740 -0.000 0.000 0.301 193 N C -1.066 174.452 175.510 0.014 0.000 1.133 193 N CA -0.470 52.583 53.050 0.005 0.000 0.853 193 N CB 1.997 40.509 38.487 0.042 0.000 1.241 193 N HN 0.444 nan 8.380 nan 0.000 0.502 194 I N 2.166 122.749 120.570 0.023 0.000 2.287 194 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 194 I C 0.766 176.984 176.117 0.168 0.000 1.069 194 I CA -0.081 61.255 61.300 0.060 0.000 1.237 194 I CB -0.106 37.913 38.000 0.031 0.000 1.418 194 I HN 0.411 nan 8.210 nan 0.000 0.481 195 N N 3.782 122.592 118.700 0.183 0.000 2.348 195 N HA 0.092 4.832 4.740 -0.000 0.000 0.183 195 N C -0.153 175.534 175.510 0.296 0.000 1.094 195 N CA 0.305 53.499 53.050 0.241 0.000 0.885 195 N CB 1.327 39.907 38.487 0.154 0.000 1.065 195 N HN 0.560 nan 8.380 nan 0.000 0.472 196 D N -0.693 119.766 120.400 0.097 0.000 2.671 196 D HA 0.044 4.684 4.640 -0.000 0.000 0.232 196 D C 0.379 176.350 176.300 -0.550 0.000 1.114 196 D CA -0.632 53.206 54.000 -0.269 0.000 0.858 196 D CB 1.877 42.591 40.800 -0.143 0.000 1.544 196 D HN -0.066 nan 8.370 nan 0.000 0.471 197 Y N 1.657 121.136 120.300 -1.368 0.000 2.133 197 Y HA -0.361 4.189 4.550 -0.000 0.000 0.279 197 Y C 2.374 178.017 175.900 -0.428 0.000 1.209 197 Y CA 2.523 60.022 58.100 -1.001 0.000 1.152 197 Y CB -0.206 37.680 38.460 -0.956 0.000 0.961 197 Y HN 0.442 nan 8.280 nan 0.000 0.512 198 T N -0.253 114.242 114.554 -0.098 0.000 2.946 198 T HA -0.176 4.174 4.350 -0.000 0.000 0.271 198 T C 1.416 176.067 174.700 -0.081 0.000 1.104 198 T CA 1.550 63.675 62.100 0.041 0.000 1.114 198 T CB -0.482 68.455 68.868 0.115 0.000 0.867 198 T HN 0.496 nan 8.240 nan 0.000 0.513 199 D N 0.880 121.184 120.400 -0.160 0.000 2.219 199 D HA -0.011 4.629 4.640 -0.000 0.000 0.205 199 D C 1.981 178.141 176.300 -0.233 0.000 0.970 199 D CA 0.679 54.601 54.000 -0.130 0.000 0.851 199 D CB -0.166 40.585 40.800 -0.081 0.000 0.943 199 D HN 0.441 nan 8.370 nan 0.000 0.488 200 L N 0.033 120.991 121.223 -0.443 0.000 2.353 200 L HA -0.158 4.182 4.340 -0.000 0.000 0.220 200 L C 1.838 178.342 176.870 -0.609 0.000 1.133 200 L CA 0.875 55.332 54.840 -0.639 0.000 0.798 200 L CB -0.596 40.885 42.059 -0.963 0.000 0.922 200 L HN 0.133 nan 8.230 nan 0.000 0.445 201 H N -0.402 118.532 119.070 -0.227 0.000 2.521 201 H HA -0.091 4.465 4.556 -0.000 0.000 0.286 201 H C 1.995 177.311 175.328 -0.020 0.000 1.034 201 H CA 0.801 56.831 56.048 -0.032 0.000 1.278 201 H CB 0.130 29.926 29.762 0.057 0.000 1.386 201 H HN 0.231 nan 8.280 nan 0.000 0.567 202 K N 0.243 120.646 120.400 0.004 0.000 2.314 202 K HA 0.065 4.385 4.320 -0.000 0.000 0.198 202 K C -0.075 176.495 176.600 -0.049 0.000 1.045 202 K CA 0.051 56.333 56.287 -0.009 0.000 0.988 202 K CB 0.825 33.303 32.500 -0.037 0.000 0.783 202 K HN -0.016 nan 8.250 nan 0.000 0.484 203 V N 4.624 124.463 119.914 -0.125 0.000 2.470 203 V HA 0.090 4.210 4.120 -0.000 0.000 0.276 203 V C -1.901 174.213 176.094 0.033 0.000 1.040 203 V CA -1.663 60.519 62.300 -0.197 0.000 1.008 203 V CB 0.351 31.845 31.823 -0.548 0.000 0.990 203 V HN 0.148 nan 8.190 nan 0.000 0.477 204 P HA 0.169 nan 4.420 nan 0.000 0.274 204 P C -0.232 177.280 177.300 0.352 0.000 1.256 204 P CA -0.524 62.678 63.100 0.170 0.000 0.795 204 P CB 0.860 32.619 31.700 0.098 0.000 1.038 205 E N -0.256 120.125 120.200 0.301 0.000 2.354 205 E HA 0.448 4.798 4.350 -0.000 0.000 0.269 205 E C -0.853 175.918 176.600 0.285 0.000 1.036 205 E CA -0.376 56.209 56.400 0.307 0.000 0.876 205 E CB 0.467 30.282 29.700 0.191 0.000 1.009 205 E HN 0.548 nan 8.360 nan 0.000 0.416 206 A N 3.765 126.773 122.820 0.314 0.000 2.606 206 A HA 0.195 4.515 4.320 -0.000 0.000 0.293 206 A C 0.250 177.969 177.584 0.224 0.000 1.082 206 A CA -0.623 51.577 52.037 0.273 0.000 0.685 206 A CB 1.235 20.454 19.000 0.364 0.000 1.284 206 A HN 0.769 nan 8.150 nan 0.000 0.408 207 D N -0.240 120.274 120.400 0.191 0.000 2.149 207 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 207 D C 0.476 176.958 176.300 0.304 0.000 1.001 207 D CA 2.462 56.583 54.000 0.202 0.000 0.849 207 D CB 0.220 41.109 40.800 0.148 0.000 0.939 207 D HN 0.503 nan 8.370 nan 0.000 0.449 208 I N -1.783 118.969 120.570 0.302 0.000 3.093 208 I HA 0.226 4.396 4.170 -0.000 0.000 0.308 208 I C -1.781 174.605 176.117 0.448 0.000 1.303 208 I CA -0.842 60.629 61.300 0.284 0.000 0.975 208 I CB 2.163 40.289 38.000 0.209 0.000 1.286 208 I HN -0.262 nan 8.210 nan 0.000 0.459 209 W N 4.792 126.170 121.300 0.129 0.000 2.532 209 W HA 0.571 5.231 4.660 -0.000 0.000 0.321 209 W C -0.926 175.659 176.519 0.110 0.000 1.037 209 W CA -1.029 56.383 57.345 0.112 0.000 1.220 209 W CB 1.638 31.169 29.460 0.117 0.000 1.361 209 W HN 0.005 nan 8.180 nan 0.000 0.468 210 V N 4.852 124.920 119.914 0.256 0.000 2.368 210 V HA 0.275 4.395 4.120 -0.000 0.000 0.266 210 V C -0.121 176.049 176.094 0.127 0.000 1.045 210 V CA -0.878 61.524 62.300 0.170 0.000 0.899 210 V CB 0.725 32.611 31.823 0.105 0.000 1.006 210 V HN 0.224 nan 8.190 nan 0.000 0.470 211 V N 5.078 125.082 119.914 0.151 0.000 2.275 211 V HA 0.280 4.400 4.120 -0.000 0.000 0.272 211 V C 0.861 176.976 176.094 0.035 0.000 1.028 211 V CA 0.229 62.575 62.300 0.076 0.000 0.810 211 V CB 0.807 32.681 31.823 0.084 0.000 1.043 211 V HN 1.018 nan 8.190 nan 0.000 0.453 212 S N 3.385 119.091 115.700 0.011 0.000 2.620 212 S HA 0.314 4.784 4.470 -0.000 0.000 0.234 212 S C 1.304 175.892 174.600 -0.019 0.000 1.064 212 S CA 0.443 58.649 58.200 0.010 0.000 0.920 212 S CB -0.065 63.156 63.200 0.035 0.000 0.826 212 S HN 0.997 nan 8.310 nan 0.000 0.557 213 A N 3.824 126.635 122.820 -0.015 0.000 2.622 213 A HA 0.014 4.334 4.320 -0.000 0.000 0.235 213 A C 1.226 178.787 177.584 -0.039 0.000 1.013 213 A CA 0.759 52.792 52.037 -0.006 0.000 0.765 213 A CB -0.073 18.923 19.000 -0.006 0.000 0.921 213 A HN 0.651 nan 8.150 nan 0.000 0.506 214 D N 1.015 121.411 120.400 -0.007 0.000 2.289 214 D HA -0.049 4.591 4.640 -0.000 0.000 0.207 214 D C 0.612 176.935 176.300 0.037 0.000 0.966 214 D CA 1.142 55.118 54.000 -0.040 0.000 0.868 214 D CB -0.097 40.683 40.800 -0.033 0.000 0.943 214 D HN 0.816 nan 8.370 nan 0.000 0.514 215 H N 0.740 119.795 119.070 -0.026 0.000 2.524 215 H HA 0.473 5.029 4.556 -0.000 0.000 0.353 215 H C -2.499 172.798 175.328 -0.051 0.000 1.136 215 H CA -1.641 54.400 56.048 -0.013 0.000 1.193 215 H CB 1.729 31.499 29.762 0.012 0.000 1.558 215 H HN -0.277 nan 8.280 nan 0.000 0.515 216 P HA -0.023 nan 4.420 nan 0.000 0.272 216 P C 0.622 177.781 177.300 -0.236 0.000 1.230 216 P CA -0.370 62.302 63.100 -0.712 0.000 0.788 216 P CB 0.370 31.695 31.700 -0.625 0.000 0.949 217 F N 0.728 120.492 119.950 -0.310 0.000 2.192 217 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 217 F C 0.889 176.521 175.800 -0.280 0.000 1.079 217 F CA 1.304 59.175 58.000 -0.214 0.000 1.303 217 F CB -1.627 37.304 39.000 -0.115 0.000 1.024 217 F HN 0.235 nan 8.300 nan 0.000 0.494 218 N N 1.464 119.647 118.700 -0.862 0.000 2.546 218 N HA 0.028 4.768 4.740 -0.000 0.000 0.286 218 N C 0.991 175.911 175.510 -0.985 0.000 1.259 218 N CA -0.073 52.401 53.050 -0.960 0.000 0.939 218 N CB 0.074 37.896 38.487 -1.110 0.000 1.243 218 N HN 0.410 nan 8.380 nan 0.000 0.511 219 L N 1.021 121.790 121.223 -0.757 0.000 2.027 219 L HA -0.015 4.325 4.340 -0.000 0.000 0.206 219 L C 1.731 178.286 176.870 -0.526 0.000 1.074 219 L CA 1.467 55.896 54.840 -0.684 0.000 0.745 219 L CB -0.440 41.364 42.059 -0.425 0.000 0.898 219 L HN 0.200 nan 8.230 nan 0.000 0.433 220 I N -0.173 120.091 120.570 -0.509 0.000 2.151 220 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 220 I C 2.185 178.026 176.117 -0.459 0.000 1.080 220 I CA 1.488 62.460 61.300 -0.547 0.000 1.339 220 I CB -1.644 35.821 38.000 -0.893 0.000 1.039 220 I HN 0.250 nan 8.210 nan 0.000 0.409 221 N N 0.593 119.047 118.700 -0.411 0.000 2.049 221 N HA -0.236 4.504 4.740 -0.000 0.000 0.198 221 N C 1.565 177.111 175.510 0.060 0.000 1.030 221 N CA 1.886 54.843 53.050 -0.155 0.000 0.870 221 N CB -0.600 37.782 38.487 -0.175 0.000 1.045 221 N HN 0.509 nan 8.380 nan 0.000 0.434 222 W N 1.026 122.269 121.300 -0.095 0.000 2.381 222 W HA 0.090 4.749 4.660 -0.000 0.000 0.301 222 W C 2.302 178.745 176.519 -0.127 0.000 1.205 222 W CA -0.002 57.336 57.345 -0.012 0.000 1.285 222 W CB -1.316 28.109 29.460 -0.059 0.000 1.133 222 W HN -0.130 nan 8.180 nan 0.000 0.521 223 V N 0.936 120.831 119.914 -0.033 0.000 2.490 223 V HA -0.302 3.818 4.120 -0.000 0.000 0.250 223 V C 2.233 178.128 176.094 -0.332 0.000 1.061 223 V CA 2.118 64.314 62.300 -0.172 0.000 1.064 223 V CB -0.970 30.658 31.823 -0.325 0.000 0.670 223 V HN 0.318 nan 8.190 nan 0.000 0.461 224 N N 0.903 119.415 118.700 -0.312 0.000 2.081 224 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 224 N C 2.130 177.568 175.510 -0.120 0.000 1.053 224 N CA 1.956 54.840 53.050 -0.277 0.000 0.846 224 N CB -0.152 38.274 38.487 -0.101 0.000 1.032 224 N HN 0.421 nan 8.380 nan 0.000 0.431 225 K N 1.144 121.568 120.400 0.041 0.000 2.049 225 K HA -0.278 4.042 4.320 -0.000 0.000 0.219 225 K C 1.993 178.678 176.600 0.142 0.000 1.056 225 K CA 2.201 58.571 56.287 0.138 0.000 0.946 225 K CB -2.027 30.656 32.500 0.305 0.000 0.723 225 K HN 0.569 nan 8.250 nan 0.000 0.453 226 Y N 0.064 120.396 120.300 0.054 0.000 2.128 226 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 226 Y C 2.677 178.501 175.900 -0.126 0.000 1.154 226 Y CA 1.775 59.848 58.100 -0.045 0.000 1.149 226 Y CB -0.524 37.781 38.460 -0.258 0.000 0.976 226 Y HN 0.412 nan 8.280 nan 0.000 0.505 227 C N -1.225 117.974 119.300 -0.169 0.000 2.475 227 C HA -0.068 4.392 4.460 -0.000 0.000 0.279 227 C C 2.746 177.636 174.990 -0.167 0.000 1.322 227 C CA 0.737 59.602 59.018 -0.254 0.000 1.734 227 C CB -1.049 26.542 27.740 -0.248 0.000 2.005 227 C HN 0.506 nan 8.230 nan 0.000 0.495 228 V N 2.478 122.267 119.914 -0.209 0.000 2.252 228 V HA -0.273 3.846 4.120 -0.000 0.000 0.249 228 V C 2.537 178.610 176.094 -0.035 0.000 1.056 228 V CA 2.565 64.818 62.300 -0.079 0.000 1.022 228 V CB -0.771 30.998 31.823 -0.089 0.000 0.641 228 V HN 0.654 nan 8.190 nan 0.000 0.445 229 R N 1.014 121.450 120.500 -0.106 0.000 2.275 229 R HA 0.259 4.599 4.340 -0.000 0.000 0.199 229 R C 1.771 177.950 176.300 -0.202 0.000 0.989 229 R CA 1.018 57.049 56.100 -0.115 0.000 1.016 229 R CB -0.338 29.911 30.300 -0.084 0.000 0.918 229 R HN 0.397 nan 8.270 nan 0.000 0.473 230 A N 1.315 123.928 122.820 -0.345 0.000 2.238 230 A HA 0.093 4.413 4.320 -0.000 0.000 0.210 230 A C 0.227 177.710 177.584 -0.168 0.000 1.179 230 A CA -0.272 51.541 52.037 -0.373 0.000 0.827 230 A CB -0.226 18.318 19.000 -0.760 0.000 0.856 230 A HN 0.515 nan 8.150 nan 0.000 0.488 231 N N -0.384 118.265 118.700 -0.085 0.000 2.725 231 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 231 N C -0.316 175.190 175.510 -0.007 0.000 1.031 231 N CA 0.926 53.975 53.050 -0.002 0.000 0.720 231 N CB -0.478 38.004 38.487 -0.008 0.000 0.930 231 N HN 0.645 nan 8.380 nan 0.000 0.543 232 Q N 0.839 120.622 119.800 -0.028 0.000 2.348 232 Q HA 0.460 4.800 4.340 -0.000 0.000 0.265 232 Q C -2.671 173.338 176.000 0.015 0.000 0.998 232 Q CA -1.832 53.891 55.803 -0.132 0.000 0.831 232 Q CB 1.417 29.881 28.738 -0.456 0.000 1.251 232 Q HN 0.044 nan 8.270 nan 0.000 0.456 233 P HA 0.201 nan 4.420 nan 0.000 0.276 233 P C -1.547 175.775 177.300 0.037 0.000 1.230 233 P CA -0.044 63.053 63.100 -0.005 0.000 0.776 233 P CB 0.219 31.846 31.700 -0.121 0.000 0.888 234 Y N 1.574 121.860 120.300 -0.024 0.000 2.588 234 Y HA 0.794 5.344 4.550 -0.000 0.000 0.343 234 Y C -1.716 174.192 175.900 0.013 0.000 1.065 234 Y CA -1.735 56.379 58.100 0.022 0.000 1.038 234 Y CB 1.310 39.805 38.460 0.057 0.000 1.297 234 Y HN 0.291 nan 8.280 nan 0.000 0.467 235 I N 3.305 123.949 120.570 0.123 0.000 2.498 235 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 235 I C -1.356 174.888 176.117 0.211 0.000 1.032 235 I CA -0.660 60.660 61.300 0.033 0.000 1.073 235 I CB 1.377 39.379 38.000 0.005 0.000 1.251 235 I HN 0.945 nan 8.210 nan 0.000 0.426 236 N N 5.725 124.532 118.700 0.179 0.000 2.508 236 N HA 0.784 5.524 4.740 -0.000 0.000 0.285 236 N C -1.195 174.396 175.510 0.135 0.000 1.144 236 N CA -0.147 53.001 53.050 0.164 0.000 0.978 236 N CB 1.634 40.211 38.487 0.151 0.000 1.180 236 N HN 0.758 nan 8.380 nan 0.000 0.484 237 A N 0.905 123.784 122.820 0.099 0.000 2.608 237 A HA 0.768 5.088 4.320 -0.000 0.000 0.292 237 A C -0.489 177.123 177.584 0.047 0.000 1.066 237 A CA 0.002 52.108 52.037 0.115 0.000 0.676 237 A CB 1.313 20.381 19.000 0.112 0.000 1.277 237 A HN 0.995 nan 8.150 nan 0.000 0.413 238 G N -1.060 107.772 108.800 0.053 0.000 2.345 238 G HA2 0.614 4.574 3.960 -0.000 0.000 0.285 238 G HA3 0.614 4.574 3.960 -0.000 0.000 0.285 238 G C -1.338 173.571 174.900 0.016 0.000 1.297 238 G CA 0.237 45.313 45.100 -0.040 0.000 0.875 238 G HN 2.229 nan 8.290 nan 0.000 0.506 239 Y N -2.313 118.004 120.300 0.028 0.000 2.609 239 Y HA 0.837 5.387 4.550 -0.000 0.000 0.342 239 Y C -0.710 175.196 175.900 0.010 0.000 1.058 239 Y CA -1.672 56.434 58.100 0.010 0.000 1.055 239 Y CB 2.011 40.480 38.460 0.016 0.000 1.292 239 Y HN 0.600 nan 8.280 nan 0.000 0.476 240 V N 3.274 123.298 119.914 0.183 0.000 2.462 240 V HA 0.290 4.410 4.120 -0.000 0.000 0.288 240 V C -0.253 175.951 176.094 0.182 0.000 1.020 240 V CA -0.829 61.554 62.300 0.138 0.000 0.857 240 V CB 0.270 32.084 31.823 -0.014 0.000 1.013 240 V HN 0.972 nan 8.190 nan 0.000 0.431 241 N N 3.897 122.793 118.700 0.326 0.000 1.276 241 N HA -0.263 4.477 4.740 -0.000 0.000 0.137 241 N C 0.954 176.522 175.510 0.096 0.000 0.642 241 N CA 2.272 55.442 53.050 0.200 0.000 0.986 241 N CB -0.541 38.036 38.487 0.150 0.000 1.277 241 N HN 1.003 nan 8.380 nan 0.000 0.495 242 D N 1.341 121.758 120.400 0.028 0.000 2.336 242 D HA 0.184 4.824 4.640 -0.000 0.000 0.228 242 D C 0.264 176.544 176.300 -0.033 0.000 1.120 242 D CA 0.223 54.240 54.000 0.029 0.000 0.839 242 D CB -0.683 40.119 40.800 0.004 0.000 0.932 242 D HN 0.542 nan 8.370 nan 0.000 0.509 243 I N 0.972 121.478 120.570 -0.105 0.000 2.355 243 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 243 I C 0.177 176.249 176.117 -0.075 0.000 0.999 243 I CA -1.165 59.980 61.300 -0.258 0.000 1.163 243 I CB 1.737 39.356 38.000 -0.635 0.000 1.316 243 I HN -0.067 nan 8.210 nan 0.000 0.454 244 A N 6.584 129.398 122.820 -0.012 0.000 2.388 244 A HA 0.685 5.005 4.320 -0.000 0.000 0.257 244 A C -0.379 177.257 177.584 0.087 0.000 1.095 244 A CA -0.246 51.838 52.037 0.078 0.000 0.791 244 A CB 0.747 19.797 19.000 0.084 0.000 1.029 244 A HN 0.493 nan 8.150 nan 0.000 0.489 245 V N 2.638 122.634 119.914 0.136 0.000 2.623 245 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 245 V C -1.301 174.951 176.094 0.262 0.000 1.054 245 V CA -0.307 62.075 62.300 0.138 0.000 0.882 245 V CB 1.389 33.241 31.823 0.047 0.000 1.002 245 V HN 0.848 nan 8.190 nan 0.000 0.424 246 F N 2.632 122.603 119.950 0.036 0.000 2.434 246 F HA 0.910 5.437 4.527 -0.000 0.000 0.355 246 F C 0.447 176.273 175.800 0.044 0.000 1.115 246 F CA -1.138 56.882 58.000 0.032 0.000 1.010 246 F CB 0.645 39.657 39.000 0.020 0.000 1.234 246 F HN 0.558 nan 8.300 nan 0.000 0.439 247 G N 2.838 111.670 108.800 0.053 0.000 2.570 247 G HA2 0.455 4.415 3.960 -0.000 0.000 0.276 247 G HA3 0.455 4.415 3.960 -0.000 0.000 0.276 247 G C -2.717 172.168 174.900 -0.024 0.000 1.346 247 G CA -1.622 43.498 45.100 0.033 0.000 1.034 247 G HN 0.563 nan 8.290 nan 0.000 0.512 248 P HA 0.113 nan 4.420 nan 0.000 0.271 248 P C -0.570 176.641 177.300 -0.149 0.000 1.216 248 P CA -0.398 62.663 63.100 -0.064 0.000 0.776 248 P CB 1.229 32.928 31.700 -0.002 0.000 0.881 249 L N 5.307 126.423 121.223 -0.179 0.000 2.281 249 L HA 0.313 4.653 4.340 -0.000 0.000 0.285 249 L C -1.070 175.603 176.870 -0.328 0.000 1.074 249 L CA -1.035 53.628 54.840 -0.294 0.000 0.817 249 L CB -0.667 41.238 42.059 -0.257 0.000 1.168 249 L HN 0.304 nan 8.230 nan 0.000 0.434 250 Y N 5.603 125.518 120.300 -0.640 0.000 2.335 250 Y HA 0.555 5.105 4.550 -0.000 0.000 0.339 250 Y C -0.918 174.760 175.900 -0.370 0.000 0.987 250 Y CA -0.658 57.149 58.100 -0.489 0.000 1.140 250 Y CB 1.489 39.571 38.460 -0.629 0.000 1.173 250 Y HN 0.503 nan 8.280 nan 0.000 0.486 251 V N 8.822 128.174 119.914 -0.938 0.000 2.444 251 V HA 0.583 4.703 4.120 -0.000 0.000 0.294 251 V C -2.634 172.923 176.094 -0.895 0.000 1.022 251 V CA -2.881 58.960 62.300 -0.766 0.000 0.850 251 V CB 1.437 33.087 31.823 -0.287 0.000 0.992 251 V HN 0.756 nan 8.190 nan 0.000 0.426 252 P HA 0.003 nan 4.420 nan 0.000 0.252 252 P C 0.867 178.051 177.300 -0.192 0.000 1.126 252 P CA 2.005 64.923 63.100 -0.303 0.000 0.777 252 P CB -0.204 31.440 31.700 -0.093 0.000 0.711 253 G N 3.229 111.965 108.800 -0.107 0.000 2.393 253 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.299 253 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.299 253 G C 0.669 175.521 174.900 -0.081 0.000 0.990 253 G CA 0.501 45.572 45.100 -0.049 0.000 1.118 253 G HN 0.619 nan 8.290 nan 0.000 0.513 254 K N -2.013 118.311 120.400 -0.127 0.000 2.611 254 K HA 0.088 4.408 4.320 -0.000 0.000 0.209 254 K C 1.948 178.489 176.600 -0.099 0.000 1.658 254 K CA 0.852 57.077 56.287 -0.103 0.000 1.080 254 K CB 0.640 33.075 32.500 -0.109 0.000 1.430 254 K HN 0.506 nan 8.250 nan 0.000 0.596 255 T N -2.481 111.995 114.554 -0.130 0.000 2.993 255 T HA 0.289 4.639 4.350 -0.000 0.000 0.260 255 T C 0.734 175.429 174.700 -0.009 0.000 0.939 255 T CA 0.461 62.507 62.100 -0.089 0.000 0.886 255 T CB 1.073 69.855 68.868 -0.143 0.000 1.209 255 T HN 0.255 nan 8.240 nan 0.000 0.518 256 G N 1.066 109.901 108.800 0.058 0.000 2.731 256 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.686 256 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.686 256 G C 0.009 175.052 174.900 0.239 0.000 1.395 256 G CA -0.574 44.606 45.100 0.133 0.000 0.870 256 G HN 1.552 nan 8.290 nan 0.000 0.591 257 C N 0.475 119.893 119.300 0.197 0.000 2.564 257 C HA 0.787 5.247 4.460 -0.000 0.000 0.381 257 C C 1.610 176.677 174.990 0.129 0.000 1.297 257 C CA -0.371 58.750 59.018 0.170 0.000 1.846 257 C CB 0.811 28.560 27.740 0.016 0.000 2.198 257 C HN 1.242 nan 8.230 nan 0.000 0.507 258 Y N 0.354 120.680 120.300 0.042 0.000 2.569 258 Y HA -0.026 4.524 4.550 -0.000 0.000 0.293 258 Y C 2.337 178.239 175.900 0.004 0.000 1.144 258 Y CA 2.304 60.428 58.100 0.040 0.000 1.321 258 Y CB -0.174 38.328 38.460 0.070 0.000 0.982 258 Y HN 0.915 nan 8.280 nan 0.000 0.558 259 E N -1.558 118.652 120.200 0.017 0.000 2.166 259 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 259 E C 2.189 178.749 176.600 -0.068 0.000 0.967 259 E CA 0.933 57.311 56.400 -0.037 0.000 0.840 259 E CB -0.411 29.303 29.700 0.023 0.000 0.795 259 E HN 0.421 nan 8.360 nan 0.000 0.470 260 C N 1.376 120.654 119.300 -0.037 0.000 2.381 260 C HA -0.202 4.257 4.460 -0.000 0.000 0.273 260 C C 2.159 177.114 174.990 -0.058 0.000 1.160 260 C CA 1.098 60.096 59.018 -0.033 0.000 1.817 260 C CB -0.755 26.976 27.740 -0.015 0.000 2.123 260 C HN 0.516 nan 8.230 nan 0.000 0.464 261 Q N 0.005 119.748 119.800 -0.095 0.000 2.319 261 Q HA 0.212 4.552 4.340 -0.000 0.000 0.202 261 Q C 0.652 176.588 176.000 -0.105 0.000 0.896 261 Q CA 0.264 56.009 55.803 -0.097 0.000 0.942 261 Q CB -0.031 28.642 28.738 -0.109 0.000 1.083 261 Q HN 0.664 nan 8.270 nan 0.000 0.510 262 K N 0.179 120.510 120.400 -0.116 0.000 2.336 262 K HA 0.272 4.592 4.320 -0.000 0.000 0.262 262 K C -0.392 176.171 176.600 -0.062 0.000 0.992 262 K CA 0.073 56.299 56.287 -0.102 0.000 0.927 262 K CB 0.827 33.269 32.500 -0.098 0.000 0.956 262 K HN -0.180 nan 8.250 nan 0.000 0.495 263 V N 1.714 121.598 119.914 -0.049 0.000 2.962 263 V HA 0.201 4.321 4.120 -0.000 0.000 0.313 263 V C 1.277 177.358 176.094 -0.021 0.000 1.099 263 V CA -0.419 61.861 62.300 -0.033 0.000 0.971 263 V CB 1.571 33.375 31.823 -0.033 0.000 1.028 263 V HN 0.713 nan 8.190 nan 0.000 0.430 264 V N 2.434 122.339 119.914 -0.015 0.000 2.282 264 V HA 0.232 4.352 4.120 -0.000 0.000 0.249 264 V C 1.068 177.160 176.094 -0.004 0.000 1.057 264 V CA 2.479 64.774 62.300 -0.008 0.000 1.032 264 V CB -0.953 30.866 31.823 -0.005 0.000 0.645 264 V HN 2.435 nan 8.190 nan 0.000 0.447 265 A N -1.835 120.983 122.820 -0.005 0.000 2.365 265 A HA 0.489 4.809 4.320 -0.000 0.000 0.656 265 A C 0.646 178.232 177.584 0.004 0.000 0.250 265 A CA 1.036 53.072 52.037 -0.001 0.000 0.179 265 A CB -2.153 16.848 19.000 0.001 0.000 3.798 265 A HN 3.003 nan 8.150 nan 0.000 0.525 273 E N 1.323 121.539 120.200 0.027 0.000 2.478 273 E HA -0.140 4.209 4.350 -0.000 0.000 0.198 273 E C 1.435 178.069 176.600 0.056 0.000 1.046 273 E CA 1.379 57.800 56.400 0.036 0.000 0.870 273 E CB -0.522 29.191 29.700 0.022 0.000 0.818 273 E HN 0.793 nan 8.360 nan 0.000 0.527 274 N N 0.726 119.457 118.700 0.051 0.000 2.207 274 N HA -0.092 4.647 4.740 -0.000 0.000 0.182 274 N C 2.107 177.677 175.510 0.100 0.000 1.020 274 N CA 1.825 54.920 53.050 0.075 0.000 0.858 274 N CB -0.475 38.041 38.487 0.050 0.000 0.991 274 N HN 0.652 nan 8.380 nan 0.000 0.427 275 I N -0.397 120.210 120.570 0.062 0.000 2.439 275 I HA -0.008 4.162 4.170 -0.000 0.000 0.251 275 I C 1.892 178.036 176.117 0.044 0.000 1.139 275 I CA 1.484 62.810 61.300 0.044 0.000 1.438 275 I CB -0.468 37.548 38.000 0.026 0.000 1.085 275 I HN -0.100 nan 8.210 nan 0.000 0.427 276 D N 0.420 120.854 120.400 0.056 0.000 2.218 276 D HA -0.317 4.322 4.640 -0.000 0.000 0.204 276 D C 2.153 178.501 176.300 0.079 0.000 0.976 276 D CA 1.386 55.417 54.000 0.053 0.000 0.853 276 D CB -0.094 40.736 40.800 0.050 0.000 0.939 276 D HN 0.676 nan 8.370 nan 0.000 0.481 277 H N 0.215 119.288 119.070 0.005 0.000 2.395 277 H HA 0.064 4.620 4.556 -0.000 0.000 0.299 277 H C 1.735 177.067 175.328 0.006 0.000 1.070 277 H CA 1.574 57.625 56.048 0.005 0.000 1.356 277 H CB 0.147 29.912 29.762 0.006 0.000 1.401 277 H HN -0.002 nan 8.280 nan 0.000 0.524 278 K N 0.070 120.365 120.400 -0.174 0.000 2.097 278 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 278 K C 2.310 178.835 176.600 -0.125 0.000 1.050 278 K CA 1.460 57.621 56.287 -0.209 0.000 0.938 278 K CB -0.124 32.320 32.500 -0.093 0.000 0.718 278 K HN 0.505 nan 8.250 nan 0.000 0.442 279 I N -0.443 120.089 120.570 -0.063 0.000 2.179 279 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 279 I C 1.910 177.999 176.117 -0.047 0.000 1.088 279 I CA 1.501 62.776 61.300 -0.041 0.000 1.357 279 I CB -0.174 37.814 38.000 -0.019 0.000 1.051 279 I HN -0.160 nan 8.210 nan 0.000 0.409 280 K N 0.824 121.197 120.400 -0.046 0.000 2.020 280 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 280 K C 2.057 178.624 176.600 -0.054 0.000 1.050 280 K CA 2.191 58.456 56.287 -0.037 0.000 0.929 280 K CB -0.693 31.802 32.500 -0.009 0.000 0.714 280 K HN 0.404 nan 8.250 nan 0.000 0.443 281 L N 0.629 121.789 121.223 -0.105 0.000 1.994 281 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 281 L C 1.929 178.767 176.870 -0.053 0.000 1.071 281 L CA 1.551 56.331 54.840 -0.100 0.000 0.745 281 L CB -0.262 41.684 42.059 -0.188 0.000 0.892 281 L HN 0.222 nan 8.230 nan 0.000 0.431 282 I N -0.043 120.497 120.570 -0.051 0.000 2.127 282 I HA -0.347 3.823 4.170 -0.000 0.000 0.241 282 I C 2.011 178.141 176.117 0.022 0.000 1.075 282 I CA 1.457 62.750 61.300 -0.012 0.000 1.334 282 I CB -0.553 37.440 38.000 -0.012 0.000 1.040 282 I HN 0.399 nan 8.210 nan 0.000 0.405 283 N N 0.557 119.259 118.700 0.004 0.000 2.289 283 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 283 N C 1.957 177.493 175.510 0.044 0.000 1.016 283 N CA 1.651 54.709 53.050 0.013 0.000 0.872 283 N CB -0.431 38.031 38.487 -0.042 0.000 0.973 283 N HN 0.426 nan 8.380 nan 0.000 0.433 284 S N 0.373 116.083 115.700 0.016 0.000 2.474 284 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 284 S C 1.612 176.237 174.600 0.041 0.000 0.997 284 S CA 0.454 58.663 58.200 0.014 0.000 0.949 284 S CB -0.027 63.169 63.200 -0.006 0.000 0.766 284 S HN 0.246 nan 8.310 nan 0.000 0.517 285 R N -0.458 120.078 120.500 0.060 0.000 2.334 285 R HA 0.330 4.670 4.340 -0.000 0.000 0.216 285 R C -0.238 176.115 176.300 0.087 0.000 0.905 285 R CA -0.394 55.738 56.100 0.052 0.000 1.064 285 R CB -0.100 30.219 30.300 0.031 0.000 1.046 285 R HN 0.444 nan 8.270 nan 0.000 0.508 286 F N 2.427 122.367 119.950 -0.017 0.000 2.602 286 F HA 0.009 4.536 4.527 -0.000 0.000 0.385 286 F C 0.117 175.920 175.800 0.004 0.000 1.063 286 F CA 0.231 58.228 58.000 -0.005 0.000 1.233 286 F CB 0.317 39.316 39.000 -0.003 0.000 1.067 286 F HN -0.338 nan 8.300 nan 0.000 0.564 287 K N 8.087 128.022 120.400 -0.775 0.000 2.376 287 K HA 0.448 4.768 4.320 -0.000 0.000 0.257 287 K C -2.620 173.327 176.600 -1.089 0.000 0.939 287 K CA -2.255 53.614 56.287 -0.697 0.000 0.809 287 K CB 1.285 33.592 32.500 -0.322 0.000 1.121 287 K HN 0.274 nan 8.250 nan 0.000 0.425 288 P HA 0.088 nan 4.420 nan 0.000 0.271 288 P C -1.040 176.140 177.300 -0.201 0.000 1.226 288 P CA -0.364 62.492 63.100 -0.406 0.000 0.765 288 P CB 1.081 32.838 31.700 0.095 0.000 0.835 289 A N 3.317 126.075 122.820 -0.104 0.000 2.671 289 A HA 0.341 4.661 4.320 -0.000 0.000 0.306 289 A C 0.621 178.178 177.584 -0.046 0.000 1.473 289 A CA 0.078 52.076 52.037 -0.065 0.000 1.155 289 A CB -0.708 18.274 19.000 -0.029 0.000 1.123 289 A HN 0.494 nan 8.150 nan 0.000 0.545 290 T N 1.361 115.860 114.554 -0.091 0.000 2.925 290 T HA 0.636 4.986 4.350 -0.000 0.000 0.285 290 T C -1.348 173.357 174.700 0.008 0.000 1.021 290 T CA -0.260 61.746 62.100 -0.157 0.000 1.042 290 T CB 0.485 69.117 68.868 -0.393 0.000 1.037 290 T HN 0.475 nan 8.240 nan 0.000 0.481 291 F N 3.316 123.148 119.950 -0.197 0.000 2.659 291 F HA 0.604 5.131 4.527 -0.000 0.000 0.342 291 F C 0.719 176.455 175.800 -0.107 0.000 1.168 291 F CA -1.322 56.607 58.000 -0.118 0.000 1.003 291 F CB 0.506 39.460 39.000 -0.076 0.000 1.267 291 F HN 0.701 nan 8.300 nan 0.000 0.463 292 A N 6.506 129.129 122.820 -0.328 0.000 1.894 292 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 292 A C -0.803 176.538 177.584 -0.405 0.000 1.237 292 A CA 2.419 54.255 52.037 -0.334 0.000 0.660 292 A CB -1.990 16.857 19.000 -0.255 0.000 0.835 292 A HN 0.644 nan 8.150 nan 0.000 0.461 293 P HA -0.042 nan 4.420 nan 0.000 0.226 293 P C 1.441 178.579 177.300 -0.270 0.000 1.146 293 P CA 0.761 63.593 63.100 -0.445 0.000 0.773 293 P CB -0.042 31.327 31.700 -0.552 0.000 0.772 294 V N -0.150 119.616 119.914 -0.247 0.000 2.283 294 V HA -0.232 3.888 4.120 -0.000 0.000 0.243 294 V C 2.014 178.071 176.094 -0.061 0.000 1.039 294 V CA 1.928 64.182 62.300 -0.076 0.000 1.016 294 V CB -1.096 30.732 31.823 0.008 0.000 0.650 294 V HN 0.061 nan 8.190 nan 0.000 0.449 295 N N 0.940 119.596 118.700 -0.072 0.000 2.069 295 N HA -0.222 4.518 4.740 -0.000 0.000 0.196 295 N C 1.580 177.035 175.510 -0.093 0.000 1.024 295 N CA 2.126 55.157 53.050 -0.032 0.000 0.869 295 N CB -0.618 37.854 38.487 -0.025 0.000 1.035 295 N HN 0.573 nan 8.380 nan 0.000 0.434 296 N N -0.180 118.442 118.700 -0.130 0.000 2.120 296 N HA -0.091 4.649 4.740 -0.000 0.000 0.188 296 N C 1.636 176.973 175.510 -0.287 0.000 1.024 296 N CA 1.088 53.984 53.050 -0.257 0.000 0.852 296 N CB -0.053 38.362 38.487 -0.119 0.000 1.003 296 N HN 0.036 nan 8.380 nan 0.000 0.424 297 V N 1.847 121.662 119.914 -0.166 0.000 2.295 297 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 297 V C 2.494 178.480 176.094 -0.180 0.000 1.049 297 V CA 2.002 64.219 62.300 -0.137 0.000 1.024 297 V CB -0.844 30.947 31.823 -0.053 0.000 0.648 297 V HN 0.309 nan 8.190 nan 0.000 0.447 298 A N -0.049 122.699 122.820 -0.120 0.000 1.877 298 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 298 A C 2.438 179.902 177.584 -0.199 0.000 1.186 298 A CA 2.075 54.048 52.037 -0.106 0.000 0.620 298 A CB -0.913 18.110 19.000 0.040 0.000 0.822 298 A HN 0.583 nan 8.150 nan 0.000 0.443 299 A N -0.249 122.455 122.820 -0.193 0.000 1.940 299 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 299 A C 2.449 179.868 177.584 -0.275 0.000 1.176 299 A CA 2.272 54.181 52.037 -0.214 0.000 0.631 299 A CB -0.873 17.961 19.000 -0.277 0.000 0.814 299 A HN 1.044 nan 8.150 nan 0.000 0.446 300 A N -0.643 121.969 122.820 -0.346 0.000 1.898 300 A HA 0.143 4.463 4.320 -0.000 0.000 0.214 300 A C 2.140 179.552 177.584 -0.287 0.000 1.183 300 A CA 1.218 53.081 52.037 -0.290 0.000 0.622 300 A CB -0.463 18.377 19.000 -0.267 0.000 0.824 300 A HN 0.438 nan 8.150 nan 0.000 0.444 301 L N -0.849 120.106 121.223 -0.447 0.000 2.072 301 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 301 L C 2.808 179.280 176.870 -0.663 0.000 1.079 301 L CA 1.202 55.633 54.840 -0.682 0.000 0.752 301 L CB -0.634 40.682 42.059 -1.238 0.000 0.906 301 L HN 0.660 nan 8.230 nan 0.000 0.436 302 C N 0.319 119.277 119.300 -0.571 0.000 2.413 302 C HA -0.179 4.281 4.460 -0.000 0.000 0.276 302 C C 3.102 178.048 174.990 -0.073 0.000 1.236 302 C CA 0.951 59.866 59.018 -0.172 0.000 1.735 302 C CB -0.744 26.969 27.740 -0.044 0.000 2.031 302 C HN 0.553 nan 8.230 nan 0.000 0.474 303 A N 0.224 122.987 122.820 -0.095 0.000 1.972 303 A HA 0.174 4.494 4.320 -0.000 0.000 0.219 303 A C 2.470 180.050 177.584 -0.008 0.000 1.169 303 A CA 2.100 54.120 52.037 -0.027 0.000 0.635 303 A CB -1.005 17.979 19.000 -0.027 0.000 0.810 303 A HN 0.903 nan 8.150 nan 0.000 0.446 304 A N 0.059 122.848 122.820 -0.051 0.000 1.873 304 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 304 A C 1.772 179.366 177.584 0.016 0.000 1.186 304 A CA 1.785 53.813 52.037 -0.015 0.000 0.616 304 A CB -0.547 18.421 19.000 -0.054 0.000 0.823 304 A HN 0.411 nan 8.150 nan 0.000 0.442 305 D N -0.297 120.115 120.400 0.020 0.000 2.178 305 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 305 D C 2.017 178.364 176.300 0.078 0.000 0.980 305 D CA 1.203 55.238 54.000 0.058 0.000 0.842 305 D CB -0.294 40.576 40.800 0.118 0.000 0.948 305 D HN 0.203 nan 8.370 nan 0.000 0.472 306 V N 0.845 120.809 119.914 0.082 0.000 2.295 306 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 306 V C 2.426 178.606 176.094 0.142 0.000 1.049 306 V CA 1.129 63.508 62.300 0.131 0.000 1.024 306 V CB -0.303 31.585 31.823 0.109 0.000 0.648 306 V HN 0.176 nan 8.190 nan 0.000 0.447 307 I N -0.585 120.048 120.570 0.106 0.000 2.315 307 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 307 I C 2.471 178.641 176.117 0.089 0.000 1.117 307 I CA 1.536 62.910 61.300 0.123 0.000 1.404 307 I CB -0.331 37.779 38.000 0.185 0.000 1.071 307 I HN 0.213 nan 8.210 nan 0.000 0.419 308 K N 0.104 120.491 120.400 -0.020 0.000 2.025 308 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 308 K C 2.061 178.563 176.600 -0.163 0.000 1.049 308 K CA 1.427 57.532 56.287 -0.303 0.000 0.933 308 K CB -0.258 32.043 32.500 -0.332 0.000 0.714 308 K HN 0.098 nan 8.250 nan 0.000 0.438 309 F N 1.516 121.379 119.950 -0.144 0.000 2.069 309 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 309 F C 1.757 177.506 175.800 -0.086 0.000 1.113 309 F CA 1.501 59.438 58.000 -0.106 0.000 1.214 309 F CB -0.199 38.761 39.000 -0.066 0.000 0.978 309 F HN -0.097 nan 8.300 nan 0.000 0.474 310 I N -0.010 120.496 120.570 -0.106 0.000 2.394 310 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 310 I C 2.646 178.641 176.117 -0.203 0.000 1.136 310 I CA 1.457 62.634 61.300 -0.204 0.000 1.425 310 I CB -1.041 36.929 38.000 -0.051 0.000 1.079 310 I HN 0.270 nan 8.210 nan 0.000 0.425 311 G N -0.470 108.255 108.800 -0.124 0.000 2.511 311 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 311 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 311 G C 0.788 175.629 174.900 -0.099 0.000 1.133 311 G CA -0.026 45.023 45.100 -0.085 0.000 0.792 311 G HN 0.210 nan 8.290 nan 0.000 0.539 312 K N -1.036 119.251 120.400 -0.188 0.000 3.096 312 K HA -0.252 4.068 4.320 -0.000 0.000 0.266 312 K C 0.532 177.053 176.600 -0.132 0.000 1.043 312 K CA 1.369 57.535 56.287 -0.202 0.000 0.758 312 K CB -2.474 29.907 32.500 -0.199 0.000 1.260 312 K HN 0.842 nan 8.250 nan 0.000 0.481 313 Y N -2.002 118.179 120.300 -0.198 0.000 2.483 313 Y HA 0.312 4.862 4.550 -0.000 0.000 0.258 313 Y C 0.718 176.527 175.900 -0.151 0.000 1.083 313 Y CA 0.206 58.186 58.100 -0.200 0.000 1.283 313 Y CB 0.641 38.949 38.460 -0.253 0.000 1.178 313 Y HN 0.126 nan 8.280 nan 0.000 0.515 314 S N -0.165 115.179 115.700 -0.592 0.000 2.570 314 S HA 0.278 4.748 4.470 -0.000 0.000 0.270 314 S C -1.243 173.192 174.600 -0.275 0.000 1.149 314 S CA -0.979 57.036 58.200 -0.307 0.000 0.837 314 S CB 1.573 64.652 63.200 -0.201 0.000 1.124 314 S HN 0.278 nan 8.310 nan 0.000 0.465 315 E N 2.113 122.244 120.200 -0.116 0.000 2.558 315 E HA 0.136 4.486 4.350 -0.000 0.000 0.255 315 E C -2.186 174.374 176.600 -0.067 0.000 0.968 315 E CA -0.911 55.449 56.400 -0.068 0.000 0.939 315 E CB 0.052 29.741 29.700 -0.018 0.000 0.921 315 E HN 0.376 nan 8.360 nan 0.000 0.477 316 P HA -0.059 nan 4.420 nan 0.000 0.266 316 P C 0.571 177.885 177.300 0.024 0.000 1.195 316 P CA 0.201 63.300 63.100 -0.001 0.000 0.768 316 P CB 0.525 32.239 31.700 0.023 0.000 0.838 317 L N 1.015 122.283 121.223 0.075 0.000 2.362 317 L HA -0.119 4.221 4.340 -0.000 0.000 0.219 317 L C 2.085 178.970 176.870 0.024 0.000 1.134 317 L CA 1.328 56.219 54.840 0.085 0.000 0.807 317 L CB -0.598 41.575 42.059 0.189 0.000 0.927 317 L HN 0.423 nan 8.230 nan 0.000 0.447 318 S N -0.420 115.295 115.700 0.025 0.000 2.478 318 S HA 0.168 4.638 4.470 -0.000 0.000 0.222 318 S C 1.007 175.553 174.600 -0.091 0.000 1.008 318 S CA -0.320 57.839 58.200 -0.068 0.000 0.928 318 S CB -0.053 63.151 63.200 0.007 0.000 0.781 318 S HN 0.172 nan 8.310 nan 0.000 0.518 319 L N 2.998 124.179 121.223 -0.070 0.000 2.737 319 L HA -0.078 4.262 4.340 -0.000 0.000 0.279 319 L C 0.513 177.340 176.870 -0.072 0.000 1.200 319 L CA 0.279 55.071 54.840 -0.079 0.000 0.952 319 L CB -0.637 41.387 42.059 -0.058 0.000 1.240 319 L HN 0.437 nan 8.230 nan 0.000 0.486 320 N N 1.104 119.760 118.700 -0.074 0.000 2.800 320 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 320 N C -0.859 174.611 175.510 -0.067 0.000 1.078 320 N CA 1.161 54.175 53.050 -0.059 0.000 0.804 320 N CB -0.713 37.744 38.487 -0.049 0.000 1.135 320 N HN 0.606 nan 8.380 nan 0.000 0.565 321 K N 0.149 120.498 120.400 -0.085 0.000 2.501 321 K HA 0.409 4.729 4.320 -0.000 0.000 0.252 321 K C -0.817 175.704 176.600 -0.132 0.000 0.934 321 K CA -0.680 55.545 56.287 -0.103 0.000 0.797 321 K CB 2.348 34.782 32.500 -0.111 0.000 1.270 321 K HN 0.064 nan 8.250 nan 0.000 0.431 322 R N 4.050 124.489 120.500 -0.103 0.000 2.255 322 R HA 0.422 4.761 4.340 -0.000 0.000 0.326 322 R C -0.913 175.328 176.300 -0.097 0.000 0.986 322 R CA -0.417 55.622 56.100 -0.102 0.000 0.847 322 R CB 0.495 30.789 30.300 -0.009 0.000 1.111 322 R HN 0.582 nan 8.270 nan 0.000 0.452 323 I N 3.259 123.668 120.570 -0.267 0.000 2.359 323 I HA 0.390 4.560 4.170 -0.000 0.000 0.294 323 I C 0.533 176.647 176.117 -0.004 0.000 0.987 323 I CA -0.828 60.356 61.300 -0.193 0.000 1.225 323 I CB 2.080 39.733 38.000 -0.577 0.000 1.366 323 I HN 0.697 nan 8.210 nan 0.000 0.466 324 G N 6.599 115.496 108.800 0.162 0.000 2.478 324 G HA2 0.706 4.666 3.960 -0.000 0.000 0.317 324 G HA3 0.706 4.666 3.960 -0.000 0.000 0.317 324 G C -0.940 174.104 174.900 0.241 0.000 1.259 324 G CA -0.390 44.756 45.100 0.077 0.000 0.933 324 G HN 0.408 nan 8.290 nan 0.000 0.478 325 I N 2.424 123.114 120.570 0.201 0.000 2.312 325 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 325 I C 0.332 176.603 176.117 0.256 0.000 1.008 325 I CA -0.694 60.781 61.300 0.292 0.000 1.226 325 I CB 0.951 39.082 38.000 0.219 0.000 1.371 325 I HN 0.425 nan 8.210 nan 0.000 0.468 326 W N 3.926 125.243 121.300 0.029 0.000 2.129 326 W HA 0.167 4.826 4.660 -0.000 0.000 0.349 326 W C 1.184 177.740 176.519 0.062 0.000 1.279 326 W CA -0.039 57.325 57.345 0.032 0.000 1.306 326 W CB 1.331 30.799 29.460 0.013 0.000 1.140 326 W HN 0.632 nan 8.180 nan 0.000 0.613 327 S N -1.438 114.414 115.700 0.253 0.000 2.593 327 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 327 S C 0.605 175.310 174.600 0.174 0.000 1.059 327 S CA 0.185 58.512 58.200 0.211 0.000 0.953 327 S CB -0.116 63.227 63.200 0.238 0.000 0.897 327 S HN 0.584 nan 8.310 nan 0.000 0.507 328 D N 0.774 121.277 120.400 0.170 0.000 2.358 328 D HA 0.243 4.883 4.640 -0.000 0.000 0.224 328 D C 0.202 176.579 176.300 0.128 0.000 1.123 328 D CA 0.009 54.076 54.000 0.112 0.000 0.833 328 D CB 0.283 41.129 40.800 0.077 0.000 0.946 328 D HN 0.602 nan 8.370 nan 0.000 0.505 329 E N -0.051 120.249 120.200 0.166 0.000 2.388 329 E HA 0.329 4.678 4.350 -0.000 0.000 0.281 329 E C -1.383 175.283 176.600 0.109 0.000 1.046 329 E CA -0.753 55.707 56.400 0.101 0.000 0.825 329 E CB 1.930 31.662 29.700 0.054 0.000 1.243 329 E HN -0.016 nan 8.360 nan 0.000 0.438 330 I N 2.986 123.582 120.570 0.044 0.000 2.304 330 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 330 I C -0.189 175.923 176.117 -0.009 0.000 1.018 330 I CA -0.084 61.246 61.300 0.049 0.000 1.260 330 I CB 0.809 38.831 38.000 0.037 0.000 1.390 330 I HN 0.242 nan 8.210 nan 0.000 0.475 331 K N 6.986 127.401 120.400 0.024 0.000 2.584 331 K HA 0.489 4.808 4.320 -0.000 0.000 0.260 331 K C -2.035 174.619 176.600 0.090 0.000 0.949 331 K CA -0.564 55.664 56.287 -0.099 0.000 0.888 331 K CB 2.220 34.412 32.500 -0.513 0.000 1.330 331 K HN 0.675 nan 8.250 nan 0.000 0.432 332 I N 5.415 126.032 120.570 0.079 0.000 2.476 332 I HA 0.319 4.489 4.170 -0.000 0.000 0.281 332 I C -0.834 175.407 176.117 0.206 0.000 1.040 332 I CA -0.476 60.949 61.300 0.208 0.000 1.094 332 I CB 0.771 38.884 38.000 0.188 0.000 1.219 332 I HN 0.754 nan 8.210 nan 0.000 0.450 333 H N 4.548 123.743 119.070 0.209 0.000 2.479 333 H HA 0.606 5.162 4.556 -0.000 0.000 0.335 333 H C -1.400 173.997 175.328 0.116 0.000 1.142 333 H CA -0.804 55.321 56.048 0.127 0.000 1.234 333 H CB 1.939 31.762 29.762 0.102 0.000 1.503 333 H HN 0.436 nan 8.280 nan 0.000 0.510 334 S N 2.496 118.294 115.700 0.164 0.000 2.473 334 S HA 0.154 4.624 4.470 -0.000 0.000 0.307 334 S C -0.845 173.669 174.600 -0.143 0.000 1.094 334 S CA -0.787 57.433 58.200 0.033 0.000 1.070 334 S CB 1.502 64.702 63.200 0.000 0.000 1.019 334 S HN 0.772 nan 8.310 nan 0.000 0.480 335 Q N 3.214 122.943 119.800 -0.118 0.000 2.312 335 Q HA 0.394 4.734 4.340 -0.000 0.000 0.263 335 Q C -0.639 175.297 176.000 -0.105 0.000 0.995 335 Q CA -0.791 54.919 55.803 -0.156 0.000 0.853 335 Q CB 0.920 29.588 28.738 -0.116 0.000 1.300 335 Q HN 0.707 nan 8.270 nan 0.000 0.448 336 N N 3.738 122.376 118.700 -0.103 0.000 2.447 336 N HA -0.007 4.733 4.740 -0.000 0.000 0.263 336 N C -0.610 174.848 175.510 -0.087 0.000 1.226 336 N CA 0.758 53.758 53.050 -0.084 0.000 0.906 336 N CB 0.473 38.916 38.487 -0.074 0.000 1.060 336 N HN 0.627 nan 8.380 nan 0.000 0.468 337 M N 2.081 121.636 119.600 -0.076 0.000 3.017 337 M HA 0.267 4.747 4.480 -0.000 0.000 0.423 337 M C 0.551 176.823 176.300 -0.046 0.000 1.395 337 M CA -0.481 54.775 55.300 -0.074 0.000 0.816 337 M CB 0.142 32.702 32.600 -0.066 0.000 1.440 337 M HN 0.451 nan 8.290 nan 0.000 0.506 338 G N 0.895 109.668 108.800 -0.044 0.000 2.572 338 G HA2 0.402 4.362 3.960 -0.000 0.000 0.261 338 G HA3 0.402 4.362 3.960 -0.000 0.000 0.261 338 G C -0.058 174.830 174.900 -0.020 0.000 1.197 338 G CA -0.446 44.635 45.100 -0.031 0.000 0.870 338 G HN 0.437 nan 8.290 nan 0.000 0.548 339 R N -0.435 120.059 120.500 -0.010 0.000 2.640 339 R HA 0.230 4.570 4.340 -0.000 0.000 0.270 339 R C 0.053 176.348 176.300 -0.008 0.000 1.024 339 R CA 0.306 56.407 56.100 0.001 0.000 1.085 339 R CB 0.283 30.585 30.300 0.003 0.000 0.963 339 R HN 0.396 nan 8.270 nan 0.000 0.426 340 S N 3.677 119.374 115.700 -0.004 0.000 2.473 340 S HA 0.407 4.877 4.470 -0.000 0.000 0.307 340 S C -1.660 172.937 174.600 -0.004 0.000 1.094 340 S CA -1.809 56.386 58.200 -0.010 0.000 1.070 340 S CB 1.598 64.789 63.200 -0.015 0.000 1.019 340 S HN 0.600 nan 8.310 nan 0.000 0.480 341 P HA 0.015 nan 4.420 nan 0.000 0.220 341 P C 0.941 178.238 177.300 -0.005 0.000 1.152 341 P CA 0.616 63.712 63.100 -0.006 0.000 0.812 341 P CB 0.126 31.820 31.700 -0.010 0.000 0.792 342 V N 0.317 120.227 119.914 -0.007 0.000 3.337 342 V HA 0.114 4.234 4.120 -0.000 0.000 0.343 342 V C 0.409 176.500 176.094 -0.004 0.000 1.302 342 V CA -0.422 61.874 62.300 -0.006 0.000 1.268 342 V CB -1.352 30.467 31.823 -0.008 0.000 1.185 342 V HN 0.147 nan 8.190 nan 0.000 0.447 343 C N 0.845 120.144 119.300 -0.001 0.000 2.415 343 C HA 0.362 4.822 4.460 -0.000 0.000 0.369 343 C C 2.280 177.273 174.990 0.005 0.000 1.279 343 C CA 0.236 59.254 59.018 0.000 0.000 1.886 343 C CB 0.574 28.316 27.740 0.003 0.000 2.468 343 C HN 0.755 nan 8.230 nan 0.000 0.553 344 S N 3.990 119.692 115.700 0.003 0.000 2.419 344 S HA -0.122 4.347 4.470 -0.000 0.000 0.233 344 S C 1.319 175.924 174.600 0.008 0.000 1.016 344 S CA 1.760 59.963 58.200 0.005 0.000 0.974 344 S CB -0.373 62.829 63.200 0.004 0.000 0.786 344 S HN 0.758 nan 8.310 nan 0.000 0.492 345 V N 1.368 121.289 119.914 0.012 0.000 2.426 345 V HA -0.027 4.093 4.120 -0.000 0.000 0.242 345 V C 2.637 178.741 176.094 0.016 0.000 1.036 345 V CA 1.323 63.631 62.300 0.013 0.000 1.044 345 V CB -0.350 31.483 31.823 0.016 0.000 0.688 345 V HN 0.898 nan 8.190 nan 0.000 0.462 346 C N -0.143 119.174 119.300 0.028 0.000 3.183 346 C HA 0.631 5.091 4.460 -0.000 0.000 0.285 346 C C 1.262 176.273 174.990 0.035 0.000 1.313 346 C CA -0.564 58.482 59.018 0.046 0.000 1.711 346 C CB -1.424 26.373 27.740 0.096 0.000 2.135 346 C HN 0.359 nan 8.230 nan 0.000 0.651 347 G N 0.747 109.560 108.800 0.021 0.000 2.444 347 G HA2 0.434 4.394 3.960 -0.000 0.000 0.268 347 G HA3 0.434 4.394 3.960 -0.000 0.000 0.268 347 G C 0.105 175.010 174.900 0.008 0.000 1.203 347 G CA 0.220 45.328 45.100 0.013 0.000 0.835 347 G HN 0.875 nan 8.290 nan 0.000 0.543 348 N N -0.390 118.313 118.700 0.003 0.000 2.400 348 N HA 0.432 5.172 4.740 -0.000 0.000 0.278 348 N C 1.497 177.007 175.510 -0.001 0.000 1.247 348 N CA 0.563 53.613 53.050 -0.000 0.000 0.970 348 N CB 0.061 38.544 38.487 -0.007 0.000 1.312 348 N HN 0.986 nan 8.380 nan 0.000 0.488 349 R N 1.372 121.874 120.500 0.003 0.000 2.236 349 R HA 0.168 4.508 4.340 -0.000 0.000 0.208 349 R C 1.101 177.408 176.300 0.011 0.000 1.036 349 R CA 0.754 56.858 56.100 0.007 0.000 1.001 349 R CB -0.482 29.823 30.300 0.007 0.000 0.896 349 R HN 0.710 nan 8.270 nan 0.000 0.464 350 M N 0.366 119.970 119.600 0.007 0.000 2.241 350 M HA 0.532 5.012 4.480 -0.000 0.000 0.335 350 M C -0.292 176.000 176.300 -0.013 0.000 1.122 350 M CA -0.717 54.589 55.300 0.009 0.000 1.164 350 M CB 1.143 33.749 32.600 0.010 0.000 1.459 350 M HN 0.137 nan 8.290 nan 0.000 0.461 351 L N 0.704 121.913 121.223 -0.023 0.000 2.393 351 L HA 0.479 4.818 4.340 -0.000 0.000 0.260 351 L C -0.350 176.381 176.870 -0.233 0.000 1.002 351 L CA -0.625 54.128 54.840 -0.145 0.000 0.818 351 L CB 2.749 44.707 42.059 -0.168 0.000 1.369 351 L HN 0.639 nan 8.230 nan 0.000 0.412 352 E N 1.184 121.168 120.200 -0.360 0.000 2.187 352 E HA 0.318 4.668 4.350 -0.000 0.000 0.268 352 E C -0.635 175.686 176.600 -0.463 0.000 0.896 352 E CA -0.523 55.713 56.400 -0.272 0.000 0.766 352 E CB 1.555 31.115 29.700 -0.233 0.000 1.142 352 E HN 0.553 nan 8.360 nan 0.000 0.408 353 H N 0.993 120.104 119.070 0.069 0.000 2.893 353 H HA 0.064 4.620 4.556 -0.000 0.000 0.270 353 H C -0.054 175.345 175.328 0.118 0.000 1.095 353 H CA 0.053 56.131 56.048 0.050 0.000 1.186 353 H CB 0.545 30.351 29.762 0.073 0.000 1.562 353 H HN 0.585 nan 8.280 nan 0.000 0.536 354 H N 0.352 119.511 119.070 0.149 0.000 2.488 354 H HA 0.475 5.031 4.556 -0.000 0.000 0.347 354 H C 0.086 175.575 175.328 0.269 0.000 1.174 354 H CA -0.692 55.468 56.048 0.186 0.000 1.307 354 H CB 1.096 30.927 29.762 0.115 0.000 1.517 354 H HN 0.162 nan 8.280 nan 0.000 0.554 355 H N -0.291 118.819 119.070 0.066 0.000 3.081 355 H HA 0.177 4.733 4.556 -0.000 0.000 0.322 355 H C -1.842 173.513 175.328 0.045 0.000 1.266 355 H CA -0.872 55.181 56.048 0.008 0.000 1.279 355 H CB 0.431 30.150 29.762 -0.071 0.000 1.954 355 H HN 0.887 nan 8.280 nan 0.000 0.530 356 H N 3.843 122.871 119.070 -0.070 0.000 2.487 356 H HA 0.150 4.706 4.556 -0.000 0.000 0.333 356 H C 0.805 175.947 175.328 -0.311 0.000 1.114 356 H CA 0.885 56.869 56.048 -0.107 0.000 1.310 356 H CB 0.739 30.520 29.762 0.031 0.000 1.462 356 H HN 0.910 nan 8.280 nan 0.000 0.516 357 H N 0.000 118.863 119.070 -0.345 0.000 2.539 357 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 357 H CA 0.000 55.922 56.048 -0.211 0.000 1.023 357 H CB 0.000 29.708 29.762 -0.090 0.000 1.292 357 H HN 0.000 nan 8.280 nan 0.000 0.496