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 2uup_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADYQGKNVVI IGLGLTGLSC VDFFLARGVT PRVMDTRMTP PGLDKLPEAV DATA SEQUENCE ERHTGSLNDE WLMAADLIVA SPGIALAHPS LSAAADAGIE IVGDIELFCR DATA SEQUENCE EAQAPIVAIT GSNGKSTVTT LVGEMAKAAG VNVGVGGNIG LPALMLLDDE DATA SEQUENCE CELYVLELSS FQLETTSSLQ AVAATILNVT EDHMDRYPFG LQQYRAAXLR DATA SEQUENCE IYENAKVCVV NADDALTMPI RGADERCVSF GVNMGDYHLN HQQGETWLRV DATA SEQUENCE KGEKVLNVKE MKLSGQHNYT NALAALALAD AAGLPRASSL KALTTFTGLP DATA SEQUENCE HRFEVVLEHN GVRWINDSKA TNVGSTEAAL NGLHVDGTLH LLLGGDGKSA DATA SEQUENCE DFSPLARYLN GDNVRLYCFG RDGAQLAALR PEVAEQTETM EQAMRLLAPR DATA SEQUENCE VQPGDMVLLS PACASLDQFK NFEQRGNEFA RLAKELGSHH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.325 177.584 -0.431 0.000 1.274 1 A CA 0.000 51.870 52.037 -0.278 0.000 0.836 1 A CB 0.000 18.825 19.000 -0.291 0.000 0.831 2 D N 0.518 120.604 120.400 -0.523 0.000 2.620 2 D HA 0.552 5.053 4.640 -0.232 0.000 0.252 2 D C -0.850 175.200 176.300 -0.416 0.000 1.207 2 D CA -0.051 53.715 54.000 -0.390 0.000 0.884 2 D CB 0.934 41.630 40.800 -0.175 0.000 1.262 2 D HN 0.375 nan 8.370 nan 0.000 0.552 3 Y N 1.147 121.502 120.300 0.092 0.000 2.458 3 Y HA 0.204 4.773 4.550 0.032 0.000 0.256 3 Y C 1.416 177.369 175.900 0.087 0.000 1.159 3 Y CA -0.309 57.876 58.100 0.142 0.000 1.261 3 Y CB -0.017 38.639 38.460 0.327 0.000 1.119 3 Y HN 0.315 nan 8.280 nan 0.000 0.524 4 Q N 0.727 120.602 119.800 0.125 0.000 2.286 4 Q HA 0.224 4.425 4.340 -0.232 0.000 0.290 4 Q C 1.240 177.275 176.000 0.058 0.000 1.049 4 Q CA 1.224 57.075 55.803 0.079 0.000 0.923 4 Q CB 0.254 29.010 28.738 0.031 0.000 1.183 4 Q HN 0.733 nan 8.270 nan 0.000 0.383 5 G N 3.132 111.959 108.800 0.045 0.000 2.184 5 G HA2 -0.237 3.584 3.960 -0.232 0.000 0.264 5 G HA3 -0.237 3.584 3.960 -0.232 0.000 0.264 5 G C -0.180 174.729 174.900 0.015 0.000 0.975 5 G CA 0.148 45.260 45.100 0.019 0.000 0.642 5 G HN 0.515 nan 8.290 nan 0.000 0.536 6 K N 0.504 120.927 120.400 0.040 0.000 2.202 6 K HA 0.206 4.387 4.320 -0.232 0.000 0.264 6 K C 0.144 176.720 176.600 -0.041 0.000 1.010 6 K CA -0.573 55.727 56.287 0.022 0.000 0.940 6 K CB 0.815 33.368 32.500 0.088 0.000 0.983 6 K HN 0.384 nan 8.250 nan 0.000 0.475 7 N N 1.270 119.930 118.700 -0.066 0.000 2.406 7 N HA 0.136 4.737 4.740 -0.232 0.000 0.251 7 N C -1.245 174.170 175.510 -0.157 0.000 1.069 7 N CA -0.391 52.586 53.050 -0.122 0.000 0.947 7 N CB 0.586 39.009 38.487 -0.106 0.000 1.111 7 N HN 0.108 nan 8.380 nan 0.000 0.497 8 V N 3.972 123.739 119.914 -0.246 0.000 2.459 8 V HA 0.400 4.381 4.120 -0.232 0.000 0.295 8 V C -0.233 175.676 176.094 -0.309 0.000 1.029 8 V CA -0.734 61.353 62.300 -0.355 0.000 0.874 8 V CB 1.640 33.022 31.823 -0.736 0.000 0.985 8 V HN 0.338 nan 8.190 nan 0.000 0.438 9 V N 6.351 126.133 119.914 -0.219 0.000 2.444 9 V HA 0.513 4.494 4.120 -0.232 0.000 0.294 9 V C -0.288 175.750 176.094 -0.093 0.000 1.022 9 V CA -0.409 61.816 62.300 -0.125 0.000 0.850 9 V CB 1.872 33.675 31.823 -0.033 0.000 0.992 9 V HN 0.687 nan 8.190 nan 0.000 0.426 10 I N 5.883 126.420 120.570 -0.054 0.000 2.336 10 I HA 0.468 4.499 4.170 -0.232 0.000 0.292 10 I C -0.427 175.703 176.117 0.022 0.000 0.991 10 I CA -0.295 60.999 61.300 -0.010 0.000 1.227 10 I CB 1.476 39.489 38.000 0.021 0.000 1.366 10 I HN 0.417 nan 8.210 nan 0.000 0.466 11 I N 5.823 126.398 120.570 0.007 0.000 2.330 11 I HA 0.578 4.609 4.170 -0.232 0.000 0.289 11 I C 0.395 176.511 176.117 -0.001 0.000 1.001 11 I CA -0.388 60.910 61.300 -0.003 0.000 1.193 11 I CB 1.303 39.278 38.000 -0.041 0.000 1.345 11 I HN 0.818 nan 8.210 nan 0.000 0.461 12 G N 4.757 113.564 108.800 0.010 0.000 3.338 12 G HA2 -0.072 3.749 3.960 -0.232 0.000 0.686 12 G HA3 -0.072 3.749 3.960 -0.232 0.000 0.686 12 G C -0.923 173.993 174.900 0.027 0.000 1.053 12 G CA -0.814 44.293 45.100 0.012 0.000 0.852 12 G HN 0.433 nan 8.290 nan 0.000 0.545 13 L N 3.020 124.261 121.223 0.031 0.000 2.543 13 L HA 0.921 5.122 4.340 -0.232 0.000 0.181 13 L C 2.129 179.018 176.870 0.032 0.000 1.437 13 L CA 2.291 57.154 54.840 0.037 0.000 3.059 13 L CB -0.763 41.319 42.059 0.039 0.000 2.916 13 L HN 2.765 nan 8.230 nan 0.000 1.037 14 G N -0.893 107.926 108.800 0.031 0.000 2.752 14 G HA2 -0.305 3.515 3.960 -0.232 0.000 0.234 14 G HA3 -0.305 3.515 3.960 -0.232 0.000 0.234 14 G C 0.312 175.230 174.900 0.030 0.000 1.367 14 G CA 0.136 45.254 45.100 0.029 0.000 0.879 14 G HN 0.795 nan 8.290 nan 0.000 0.563 15 L N 0.079 121.317 121.223 0.026 0.000 2.093 15 L HA 0.084 4.285 4.340 -0.232 0.000 0.208 15 L C 3.074 179.959 176.870 0.025 0.000 1.085 15 L CA 3.365 58.220 54.840 0.025 0.000 0.755 15 L CB -0.984 41.087 42.059 0.020 0.000 0.904 15 L HN 0.821 nan 8.230 nan 0.000 0.435 16 T N -0.665 113.902 114.554 0.022 0.000 2.684 16 T HA -0.136 4.075 4.350 -0.232 0.000 0.267 16 T C 1.711 176.426 174.700 0.025 0.000 1.036 16 T CA 1.378 63.487 62.100 0.015 0.000 1.148 16 T CB -0.945 67.931 68.868 0.013 0.000 0.863 16 T HN 0.567 nan 8.240 nan 0.000 0.436 17 G N 1.210 110.031 108.800 0.034 0.000 2.418 17 G HA2 -0.136 3.685 3.960 -0.232 0.000 0.217 17 G HA3 -0.136 3.685 3.960 -0.232 0.000 0.217 17 G C 1.537 176.475 174.900 0.063 0.000 1.158 17 G CA 0.489 45.618 45.100 0.048 0.000 0.771 17 G HN 0.432 nan 8.290 nan 0.000 0.545 18 L N 1.422 122.678 121.223 0.055 0.000 2.042 18 L HA -0.152 4.049 4.340 -0.232 0.000 0.210 18 L C 3.363 180.276 176.870 0.072 0.000 1.076 18 L CA 1.658 56.534 54.840 0.061 0.000 0.749 18 L CB -0.434 41.654 42.059 0.048 0.000 0.893 18 L HN 0.468 nan 8.230 nan 0.000 0.432 19 S N -1.321 114.414 115.700 0.058 0.000 2.399 19 S HA -0.203 4.128 4.470 -0.232 0.000 0.231 19 S C 2.085 176.737 174.600 0.087 0.000 1.022 19 S CA 1.216 59.454 58.200 0.063 0.000 0.983 19 S CB -0.974 62.247 63.200 0.034 0.000 0.803 19 S HN 0.451 nan 8.310 nan 0.000 0.480 20 C N 1.121 120.470 119.300 0.082 0.000 2.429 20 C HA 0.048 4.369 4.460 -0.232 0.000 0.277 20 C C 2.786 177.958 174.990 0.304 0.000 1.262 20 C CA 0.598 59.699 59.018 0.140 0.000 1.733 20 C CB -1.467 26.364 27.740 0.151 0.000 2.010 20 C HN 0.538 nan 8.230 nan 0.000 0.483 21 V N 1.567 121.617 119.914 0.227 0.000 2.255 21 V HA -0.249 3.732 4.120 -0.232 0.000 0.247 21 V C 2.153 178.366 176.094 0.199 0.000 1.051 21 V CA 2.408 64.838 62.300 0.216 0.000 1.018 21 V CB -0.725 31.174 31.823 0.126 0.000 0.641 21 V HN 0.495 nan 8.190 nan 0.000 0.445 22 D N -0.709 119.779 120.400 0.146 0.000 2.117 22 D HA -0.185 4.316 4.640 -0.232 0.000 0.197 22 D C 1.884 178.244 176.300 0.101 0.000 0.987 22 D CA 1.323 55.388 54.000 0.108 0.000 0.829 22 D CB -0.400 40.452 40.800 0.086 0.000 0.961 22 D HN 0.461 nan 8.370 nan 0.000 0.460 23 F N 0.777 120.689 119.950 -0.062 0.000 2.065 23 F HA -0.271 4.113 4.527 -0.238 0.000 0.298 23 F C 2.037 177.681 175.800 -0.259 0.000 1.112 23 F CA 1.519 59.395 58.000 -0.206 0.000 1.212 23 F CB -0.399 38.383 39.000 -0.363 0.000 0.975 23 F HN -0.162 nan 8.300 nan 0.000 0.476 24 F N 0.298 120.289 119.950 0.069 0.000 2.113 24 F HA -0.140 4.225 4.527 -0.271 0.000 0.297 24 F C 2.267 178.024 175.800 -0.072 0.000 1.103 24 F CA 1.368 59.342 58.000 -0.044 0.000 1.248 24 F CB -1.076 37.938 39.000 0.022 0.000 0.999 24 F HN -0.077 nan 8.300 nan 0.000 0.475 25 L N -0.199 121.106 121.223 0.137 0.000 2.013 25 L HA -0.268 3.932 4.340 -0.232 0.000 0.212 25 L C 2.671 179.541 176.870 -0.001 0.000 1.073 25 L CA 1.352 56.230 54.840 0.063 0.000 0.753 25 L CB -1.147 40.947 42.059 0.058 0.000 0.890 25 L HN 0.160 nan 8.230 nan 0.000 0.432 26 A N -0.263 122.528 122.820 -0.048 0.000 2.131 26 A HA -0.170 4.011 4.320 -0.232 0.000 0.220 26 A C 2.174 179.688 177.584 -0.118 0.000 1.158 26 A CA 1.364 53.351 52.037 -0.084 0.000 0.665 26 A CB -0.431 18.505 19.000 -0.107 0.000 0.795 26 A HN 0.382 nan 8.150 nan 0.000 0.460 27 R N -1.726 118.687 120.500 -0.144 0.000 2.468 27 R HA 0.294 4.495 4.340 -0.232 0.000 0.280 27 R C 0.971 177.259 176.300 -0.019 0.000 0.963 27 R CA 0.537 56.563 56.100 -0.123 0.000 1.083 27 R CB 0.222 30.387 30.300 -0.225 0.000 1.200 27 R HN 0.597 nan 8.270 nan 0.000 0.541 28 G N 0.573 109.372 108.800 -0.002 0.000 2.149 28 G HA2 -0.226 3.595 3.960 -0.232 0.000 0.235 28 G HA3 -0.226 3.595 3.960 -0.232 0.000 0.235 28 G C -0.224 174.704 174.900 0.046 0.000 1.018 28 G CA 0.046 45.157 45.100 0.018 0.000 0.728 28 G HN 0.143 nan 8.290 nan 0.000 0.508 29 V N 0.757 120.721 119.914 0.084 0.000 2.483 29 V HA 0.586 4.567 4.120 -0.232 0.000 0.297 29 V C 0.313 176.453 176.094 0.075 0.000 1.027 29 V CA -0.337 62.023 62.300 0.101 0.000 0.855 29 V CB 1.953 33.905 31.823 0.215 0.000 0.995 29 V HN 0.294 nan 8.190 nan 0.000 0.424 30 T N 7.516 122.073 114.554 0.005 0.000 2.762 30 T HA 0.403 4.614 4.350 -0.232 0.000 0.303 30 T C -2.139 172.504 174.700 -0.094 0.000 0.977 30 T CA -0.780 61.306 62.100 -0.023 0.000 0.961 30 T CB 1.045 69.892 68.868 -0.036 0.000 0.944 30 T HN 0.531 nan 8.240 nan 0.000 0.481 31 P HA 0.441 nan 4.420 nan 0.000 0.280 31 P C -0.403 176.790 177.300 -0.177 0.000 1.272 31 P CA -0.915 62.056 63.100 -0.215 0.000 0.819 31 P CB 1.372 32.932 31.700 -0.235 0.000 1.122 32 R N -0.243 120.119 120.500 -0.231 0.000 2.668 32 R HA 0.649 4.850 4.340 -0.232 0.000 0.279 32 R C -0.816 175.466 176.300 -0.030 0.000 0.976 32 R CA -1.057 54.906 56.100 -0.229 0.000 0.978 32 R CB 1.647 31.570 30.300 -0.629 0.000 1.133 32 R HN 0.250 nan 8.270 nan 0.000 0.484 33 V N 3.928 123.922 119.914 0.133 0.000 2.604 33 V HA 0.493 4.473 4.120 -0.232 0.000 0.305 33 V C -0.065 176.208 176.094 0.298 0.000 1.043 33 V CA -0.748 61.654 62.300 0.170 0.000 0.888 33 V CB 1.727 33.621 31.823 0.119 0.000 0.995 33 V HN 0.756 nan 8.190 nan 0.000 0.429 34 M N 2.003 121.725 119.600 0.204 0.000 2.619 34 M HA 0.830 5.170 4.480 -0.232 0.000 0.297 34 M C -1.696 174.651 176.300 0.079 0.000 1.229 34 M CA -0.535 54.861 55.300 0.160 0.000 0.860 34 M CB 2.892 35.550 32.600 0.097 0.000 1.741 34 M HN 0.531 nan 8.290 nan 0.000 0.462 35 D N 0.527 120.965 120.400 0.063 0.000 2.927 35 D HA 0.200 4.701 4.640 -0.232 0.000 0.219 35 D C 0.239 176.550 176.300 0.019 0.000 1.248 35 D CA -0.012 54.003 54.000 0.026 0.000 0.861 35 D CB 2.630 43.446 40.800 0.026 0.000 1.677 35 D HN 0.897 nan 8.370 nan 0.000 0.511 36 T N 0.316 114.871 114.554 0.002 0.000 3.035 36 T HA 0.051 4.262 4.350 -0.232 0.000 0.268 36 T C 0.988 175.691 174.700 0.005 0.000 1.109 36 T CA 0.480 62.586 62.100 0.010 0.000 1.119 36 T CB 0.084 68.964 68.868 0.019 0.000 0.900 36 T HN 0.186 nan 8.240 nan 0.000 0.503 37 R N 0.188 120.690 120.500 0.002 0.000 2.390 37 R HA 0.465 4.665 4.340 -0.232 0.000 0.291 37 R C 1.135 177.426 176.300 -0.014 0.000 1.070 37 R CA -0.547 55.551 56.100 -0.002 0.000 1.014 37 R CB 0.569 30.871 30.300 0.004 0.000 1.007 37 R HN 0.032 nan 8.270 nan 0.000 0.466 38 M N 1.426 121.013 119.600 -0.022 0.000 2.086 38 M HA -0.108 4.233 4.480 -0.232 0.000 0.261 38 M C 0.563 176.846 176.300 -0.028 0.000 1.067 38 M CA 1.836 57.114 55.300 -0.036 0.000 1.116 38 M CB 0.279 32.857 32.600 -0.036 0.000 1.348 38 M HN 0.693 nan 8.290 nan 0.000 0.407 39 T N -0.772 113.772 114.554 -0.015 0.000 3.241 39 T HA 0.539 4.750 4.350 -0.232 0.000 0.387 39 T C -2.572 172.128 174.700 0.001 0.000 1.451 39 T CA -1.613 60.482 62.100 -0.007 0.000 1.363 39 T CB 0.275 69.139 68.868 -0.007 0.000 1.074 39 T HN 0.133 nan 8.240 nan 0.000 0.598 40 P HA 0.373 nan 4.420 nan 0.000 0.274 40 P C -2.773 174.537 177.300 0.016 0.000 1.237 40 P CA -1.664 61.443 63.100 0.013 0.000 0.793 40 P CB -0.276 31.434 31.700 0.017 0.000 0.977 41 P HA 0.061 nan 4.420 nan 0.000 0.264 41 P C 1.038 178.352 177.300 0.022 0.000 1.183 41 P CA 1.329 64.440 63.100 0.019 0.000 0.763 41 P CB -0.226 31.487 31.700 0.021 0.000 0.807 42 G N 1.959 110.772 108.800 0.021 0.000 2.176 42 G HA2 -0.323 3.498 3.960 -0.232 0.000 0.253 42 G HA3 -0.323 3.498 3.960 -0.232 0.000 0.253 42 G C 0.701 175.617 174.900 0.027 0.000 0.979 42 G CA 0.257 45.372 45.100 0.025 0.000 0.641 42 G HN 0.559 nan 8.290 nan 0.000 0.530 43 L N 1.254 122.491 121.223 0.024 0.000 2.042 43 L HA 0.065 4.266 4.340 -0.232 0.000 0.210 43 L C 2.115 178.999 176.870 0.025 0.000 1.076 43 L CA 2.963 57.819 54.840 0.026 0.000 0.749 43 L CB -0.366 41.705 42.059 0.019 0.000 0.893 43 L HN 0.224 nan 8.230 nan 0.000 0.432 44 D N -0.627 119.785 120.400 0.020 0.000 2.350 44 D HA -0.106 4.395 4.640 -0.232 0.000 0.216 44 D C 1.700 178.012 176.300 0.021 0.000 0.968 44 D CA 0.637 54.648 54.000 0.018 0.000 0.894 44 D CB 0.055 40.863 40.800 0.014 0.000 0.909 44 D HN 0.373 nan 8.370 nan 0.000 0.520 45 K N 0.034 120.449 120.400 0.024 0.000 2.367 45 K HA 0.076 4.257 4.320 -0.232 0.000 0.194 45 K C 0.633 177.252 176.600 0.032 0.000 1.027 45 K CA -0.412 55.891 56.287 0.026 0.000 1.075 45 K CB 0.416 32.932 32.500 0.027 0.000 0.845 45 K HN 0.114 nan 8.250 nan 0.000 0.529 46 L N 3.383 124.627 121.223 0.034 0.000 2.455 46 L HA 0.140 4.341 4.340 -0.232 0.000 0.272 46 L C -2.356 174.535 176.870 0.036 0.000 1.174 46 L CA -1.688 53.177 54.840 0.040 0.000 0.869 46 L CB 0.150 42.237 42.059 0.046 0.000 1.130 46 L HN -0.096 nan 8.230 nan 0.000 0.474 47 P HA -0.006 nan 4.420 nan 0.000 0.266 47 P C 0.346 177.663 177.300 0.030 0.000 1.195 47 P CA 0.015 63.134 63.100 0.031 0.000 0.768 47 P CB 0.476 32.195 31.700 0.032 0.000 0.838 48 E N 2.807 123.022 120.200 0.025 0.000 2.160 48 E HA -0.235 3.975 4.350 -0.232 0.000 0.195 48 E C 1.394 178.008 176.600 0.022 0.000 0.991 48 E CA 1.304 57.718 56.400 0.024 0.000 0.810 48 E CB -0.224 29.487 29.700 0.019 0.000 0.742 48 E HN 0.505 nan 8.360 nan 0.000 0.466 49 A N 0.780 123.610 122.820 0.018 0.000 2.206 49 A HA 0.089 4.269 4.320 -0.232 0.000 0.211 49 A C 0.804 178.392 177.584 0.005 0.000 1.158 49 A CA 0.107 52.150 52.037 0.010 0.000 0.761 49 A CB 0.171 19.175 19.000 0.006 0.000 0.801 49 A HN 0.095 nan 8.150 nan 0.000 0.473 50 V N 1.863 121.786 119.914 0.016 0.000 2.432 50 V HA 0.101 4.082 4.120 -0.232 0.000 0.271 50 V C 0.131 176.242 176.094 0.029 0.000 1.046 50 V CA -0.593 61.714 62.300 0.011 0.000 0.945 50 V CB 0.895 32.734 31.823 0.027 0.000 0.992 50 V HN 0.483 nan 8.190 nan 0.000 0.471 51 E N 5.640 125.839 120.200 -0.002 0.000 2.360 51 E HA 0.355 4.565 4.350 -0.232 0.000 0.269 51 E C -0.075 176.643 176.600 0.197 0.000 1.022 51 E CA -0.391 56.049 56.400 0.067 0.000 0.887 51 E CB 0.828 30.488 29.700 -0.067 0.000 0.990 51 E HN 0.573 nan 8.360 nan 0.000 0.426 52 R N 2.417 123.121 120.500 0.341 0.000 2.771 52 R HA 0.443 4.644 4.340 -0.232 0.000 0.274 52 R C -1.744 174.767 176.300 0.353 0.000 0.987 52 R CA -0.883 55.446 56.100 0.381 0.000 0.908 52 R CB 1.090 31.502 30.300 0.186 0.000 1.213 52 R HN 0.726 nan 8.270 nan 0.000 0.468 53 H N 0.603 119.723 119.070 0.083 0.000 2.924 53 H HA 0.479 4.896 4.556 -0.232 0.000 0.333 53 H C -1.215 174.038 175.328 -0.126 0.000 0.979 53 H CA -0.135 55.784 56.048 -0.216 0.000 1.326 53 H CB 1.497 30.796 29.762 -0.772 0.000 1.600 53 H HN 0.988 nan 8.280 nan 0.000 0.520 54 T N 1.364 115.753 114.554 -0.275 0.000 2.916 54 T HA 0.559 4.770 4.350 -0.232 0.000 0.292 54 T C 0.956 175.540 174.700 -0.194 0.000 1.064 54 T CA -0.306 61.719 62.100 -0.125 0.000 1.011 54 T CB 1.653 70.483 68.868 -0.063 0.000 1.152 54 T HN 1.084 nan 8.240 nan 0.000 0.510 55 G N 0.428 109.179 108.800 -0.081 0.000 2.195 55 G HA2 0.024 3.845 3.960 -0.232 0.000 0.246 55 G HA3 0.024 3.845 3.960 -0.232 0.000 0.246 55 G C 0.224 175.110 174.900 -0.022 0.000 0.984 55 G CA 0.519 45.579 45.100 -0.068 0.000 0.633 55 G HN 2.288 nan 8.290 nan 0.000 0.525 56 S N -1.488 114.230 115.700 0.030 0.000 2.645 56 S HA 0.628 4.959 4.470 -0.232 0.000 0.268 56 S C -0.679 173.977 174.600 0.093 0.000 1.110 56 S CA -0.840 57.405 58.200 0.075 0.000 0.823 56 S CB 1.262 64.520 63.200 0.098 0.000 1.091 56 S HN 0.886 nan 8.310 nan 0.000 0.466 57 L N 1.857 123.074 121.223 -0.011 0.000 2.418 57 L HA 0.502 4.703 4.340 -0.232 0.000 0.265 57 L C 0.219 176.917 176.870 -0.287 0.000 1.143 57 L CA -0.738 54.022 54.840 -0.135 0.000 0.809 57 L CB 0.438 42.386 42.059 -0.185 0.000 1.124 57 L HN 0.760 nan 8.230 nan 0.000 0.456 58 N N 1.220 119.599 118.700 -0.535 0.000 2.501 58 N HA 0.087 4.688 4.740 -0.232 0.000 0.245 58 N C 0.074 175.397 175.510 -0.312 0.000 0.974 58 N CA -0.299 52.317 53.050 -0.722 0.000 0.941 58 N CB 1.147 38.711 38.487 -1.538 0.000 1.122 58 N HN 0.475 nan 8.380 nan 0.000 0.507 59 D N 2.414 122.703 120.400 -0.185 0.000 2.219 59 D HA -0.101 4.399 4.640 -0.232 0.000 0.205 59 D C 0.937 177.224 176.300 -0.022 0.000 0.970 59 D CA 1.006 54.962 54.000 -0.072 0.000 0.851 59 D CB 0.537 41.312 40.800 -0.042 0.000 0.943 59 D HN 0.695 nan 8.370 nan 0.000 0.488 60 E N -0.155 120.026 120.200 -0.032 0.000 2.051 60 E HA -0.164 4.047 4.350 -0.232 0.000 0.192 60 E C 1.971 178.692 176.600 0.202 0.000 0.991 60 E CA 0.709 57.150 56.400 0.068 0.000 0.799 60 E CB -0.073 29.673 29.700 0.076 0.000 0.748 60 E HN 0.334 nan 8.360 nan 0.000 0.449 61 W N 1.006 122.243 121.300 -0.105 0.000 2.381 61 W HA -0.038 4.487 4.660 -0.225 0.000 0.301 61 W C 2.063 178.530 176.519 -0.087 0.000 1.205 61 W CA 0.463 57.750 57.345 -0.097 0.000 1.285 61 W CB -0.937 28.448 29.460 -0.125 0.000 1.133 61 W HN 0.070 nan 8.180 nan 0.000 0.521 62 L N -0.507 120.799 121.223 0.139 0.000 2.017 62 L HA -0.245 3.956 4.340 -0.232 0.000 0.208 62 L C 2.336 179.227 176.870 0.035 0.000 1.073 62 L CA 1.013 55.885 54.840 0.053 0.000 0.745 62 L CB -0.748 41.316 42.059 0.007 0.000 0.894 62 L HN -0.114 nan 8.230 nan 0.000 0.432 63 M N -0.909 118.713 119.600 0.037 0.000 2.557 63 M HA -0.030 4.311 4.480 -0.232 0.000 0.259 63 M C 2.142 178.455 176.300 0.022 0.000 1.086 63 M CA 0.995 56.309 55.300 0.025 0.000 1.096 63 M CB -1.136 31.477 32.600 0.022 0.000 1.424 63 M HN 0.226 nan 8.290 nan 0.000 0.488 64 A N -0.030 122.808 122.820 0.029 0.000 2.178 64 A HA 0.474 4.655 4.320 -0.232 0.000 0.211 64 A C 1.266 178.840 177.584 -0.018 0.000 1.157 64 A CA 0.379 52.421 52.037 0.007 0.000 0.780 64 A CB -0.337 18.668 19.000 0.008 0.000 0.828 64 A HN 0.355 nan 8.150 nan 0.000 0.476 65 A N 0.107 122.918 122.820 -0.015 0.000 2.407 65 A HA 0.390 4.571 4.320 -0.232 0.000 0.248 65 A C 0.441 178.010 177.584 -0.024 0.000 1.082 65 A CA 0.014 52.029 52.037 -0.037 0.000 0.785 65 A CB 0.247 19.226 19.000 -0.035 0.000 1.020 65 A HN 0.286 nan 8.150 nan 0.000 0.489 66 D N -0.307 120.074 120.400 -0.031 0.000 2.301 66 D HA 0.147 4.648 4.640 -0.232 0.000 0.206 66 D C -0.284 176.022 176.300 0.010 0.000 0.979 66 D CA 0.988 54.985 54.000 -0.004 0.000 0.874 66 D CB 0.293 41.095 40.800 0.004 0.000 0.968 66 D HN 0.306 nan 8.370 nan 0.000 0.510 67 L N 0.690 121.901 121.223 -0.019 0.000 2.493 67 L HA 0.404 4.605 4.340 -0.232 0.000 0.265 67 L C -1.676 175.160 176.870 -0.057 0.000 0.954 67 L CA -0.478 54.356 54.840 -0.010 0.000 0.844 67 L CB 2.232 44.302 42.059 0.018 0.000 1.302 67 L HN -0.249 nan 8.230 nan 0.000 0.405 68 I N 5.116 125.670 120.570 -0.026 0.000 2.378 68 I HA 0.489 4.520 4.170 -0.232 0.000 0.291 68 I C -0.727 175.379 176.117 -0.019 0.000 0.992 68 I CA -0.887 60.392 61.300 -0.034 0.000 1.154 68 I CB 1.940 39.930 38.000 -0.017 0.000 1.315 68 I HN 0.255 nan 8.210 nan 0.000 0.448 69 V N 6.320 126.217 119.914 -0.027 0.000 2.293 69 V HA 0.478 4.459 4.120 -0.232 0.000 0.275 69 V C 0.377 176.473 176.094 0.002 0.000 1.021 69 V CA -0.575 61.729 62.300 0.006 0.000 0.815 69 V CB 1.110 32.964 31.823 0.052 0.000 1.025 69 V HN 0.802 nan 8.190 nan 0.000 0.448 70 A N 3.691 126.510 122.820 -0.001 0.000 2.276 70 A HA 0.621 4.802 4.320 -0.232 0.000 0.300 70 A C 0.590 178.170 177.584 -0.007 0.000 1.235 70 A CA -0.135 51.894 52.037 -0.013 0.000 0.867 70 A CB 0.788 19.775 19.000 -0.021 0.000 1.137 70 A HN 0.828 nan 8.150 nan 0.000 0.527 71 S N 3.626 119.321 115.700 -0.009 0.000 2.558 71 S HA 0.119 4.450 4.470 -0.232 0.000 0.291 71 S C -0.774 173.822 174.600 -0.008 0.000 1.306 71 S CA -0.359 57.840 58.200 -0.002 0.000 1.056 71 S CB 0.403 63.601 63.200 -0.003 0.000 0.836 71 S HN 0.588 nan 8.310 nan 0.000 0.504 72 P HA 0.009 nan 4.420 nan 0.000 0.225 72 P C 1.189 178.459 177.300 -0.050 0.000 1.148 72 P CA 1.235 64.372 63.100 0.062 0.000 0.779 72 P CB -0.431 31.372 31.700 0.171 0.000 0.780 73 G N -0.567 108.208 108.800 -0.041 0.000 2.920 73 G HA2 0.048 3.869 3.960 -0.232 0.000 0.208 73 G HA3 0.048 3.869 3.960 -0.232 0.000 0.208 73 G C 0.499 175.299 174.900 -0.168 0.000 1.159 73 G CA -0.117 44.921 45.100 -0.103 0.000 0.784 73 G HN 0.332 nan 8.290 nan 0.000 0.535 74 I N 1.082 121.557 120.570 -0.157 0.000 2.404 74 I HA 0.651 4.682 4.170 -0.232 0.000 0.293 74 I C 0.282 176.292 176.117 -0.178 0.000 0.992 74 I CA -1.171 60.046 61.300 -0.138 0.000 1.149 74 I CB 1.675 39.617 38.000 -0.097 0.000 1.315 74 I HN 0.034 nan 8.210 nan 0.000 0.446 75 A N 7.113 129.833 122.820 -0.167 0.000 2.488 75 A HA 0.227 4.408 4.320 -0.232 0.000 0.249 75 A C 1.006 178.556 177.584 -0.057 0.000 1.083 75 A CA -0.155 51.781 52.037 -0.169 0.000 0.768 75 A CB 0.265 19.173 19.000 -0.153 0.000 1.017 75 A HN 0.971 nan 8.150 nan 0.000 0.496 76 L N 2.151 123.342 121.223 -0.052 0.000 2.187 76 L HA -0.236 3.965 4.340 -0.232 0.000 0.213 76 L C 2.668 179.554 176.870 0.026 0.000 1.100 76 L CA 1.475 56.314 54.840 -0.001 0.000 0.765 76 L CB -0.318 41.748 42.059 0.013 0.000 0.904 76 L HN 0.860 nan 8.230 nan 0.000 0.437 77 A N -1.892 120.938 122.820 0.016 0.000 2.239 77 A HA -0.137 4.044 4.320 -0.232 0.000 0.209 77 A C 1.008 178.613 177.584 0.035 0.000 1.171 77 A CA 0.049 52.104 52.037 0.030 0.000 0.768 77 A CB -0.790 18.227 19.000 0.029 0.000 0.790 77 A HN 0.362 nan 8.150 nan 0.000 0.478 78 H N 0.866 119.910 119.070 -0.043 0.000 3.070 78 H HA 0.042 4.460 4.556 -0.231 0.000 0.313 78 H C -1.703 173.611 175.328 -0.024 0.000 0.997 78 H CA -1.265 54.758 56.048 -0.040 0.000 1.438 78 H CB 0.902 30.634 29.762 -0.049 0.000 1.455 78 H HN 0.047 nan 8.280 nan 0.000 0.575 79 P HA -0.170 nan 4.420 nan 0.000 0.217 79 P C 1.600 178.991 177.300 0.151 0.000 1.151 79 P CA 1.571 64.693 63.100 0.037 0.000 0.849 79 P CB 0.298 31.967 31.700 -0.052 0.000 0.787 80 S N -1.074 114.839 115.700 0.355 0.000 2.356 80 S HA -0.085 4.246 4.470 -0.232 0.000 0.223 80 S C 1.823 176.470 174.600 0.078 0.000 1.032 80 S CA 0.994 59.296 58.200 0.169 0.000 1.005 80 S CB -0.978 62.270 63.200 0.079 0.000 0.867 80 S HN 0.122 nan 8.310 nan 0.000 0.449 81 L N 0.646 121.919 121.223 0.082 0.000 2.093 81 L HA -0.065 4.135 4.340 -0.232 0.000 0.208 81 L C 2.684 179.579 176.870 0.042 0.000 1.085 81 L CA 0.967 55.824 54.840 0.028 0.000 0.755 81 L CB -0.508 41.558 42.059 0.012 0.000 0.904 81 L HN 0.327 nan 8.230 nan 0.000 0.435 82 S N -0.268 115.469 115.700 0.062 0.000 2.370 82 S HA -0.215 4.116 4.470 -0.232 0.000 0.226 82 S C 2.121 176.742 174.600 0.035 0.000 1.033 82 S CA 1.373 59.600 58.200 0.044 0.000 1.011 82 S CB -0.067 63.159 63.200 0.045 0.000 0.852 82 S HN 0.466 nan 8.310 nan 0.000 0.457 83 A N 1.257 124.099 122.820 0.038 0.000 1.902 83 A HA 0.150 4.331 4.320 -0.232 0.000 0.217 83 A C 2.448 180.045 177.584 0.022 0.000 1.181 83 A CA 1.930 53.983 52.037 0.028 0.000 0.623 83 A CB -1.354 17.663 19.000 0.029 0.000 0.818 83 A HN 0.733 nan 8.150 nan 0.000 0.443 84 A N -0.151 122.682 122.820 0.021 0.000 1.902 84 A HA 0.159 4.339 4.320 -0.232 0.000 0.217 84 A C 2.518 180.112 177.584 0.016 0.000 1.181 84 A CA 2.128 54.174 52.037 0.015 0.000 0.623 84 A CB -1.046 17.960 19.000 0.009 0.000 0.818 84 A HN 1.069 nan 8.150 nan 0.000 0.443 85 A N 0.111 122.942 122.820 0.019 0.000 1.902 85 A HA -0.201 3.980 4.320 -0.232 0.000 0.217 85 A C 1.741 179.336 177.584 0.018 0.000 1.181 85 A CA 1.905 53.953 52.037 0.019 0.000 0.623 85 A CB -0.659 18.353 19.000 0.021 0.000 0.818 85 A HN 0.454 nan 8.150 nan 0.000 0.443 86 D N 0.124 120.534 120.400 0.018 0.000 2.182 86 D HA -0.072 4.429 4.640 -0.232 0.000 0.201 86 D C 1.928 178.237 176.300 0.014 0.000 0.986 86 D CA 1.443 55.452 54.000 0.016 0.000 0.847 86 D CB -0.316 40.493 40.800 0.016 0.000 0.942 86 D HN 0.462 nan 8.370 nan 0.000 0.467 87 A N -0.353 122.476 122.820 0.014 0.000 2.206 87 A HA 0.357 4.538 4.320 -0.232 0.000 0.211 87 A C 1.779 179.371 177.584 0.013 0.000 1.158 87 A CA 1.134 53.179 52.037 0.013 0.000 0.761 87 A CB -0.229 18.779 19.000 0.013 0.000 0.801 87 A HN 0.258 nan 8.150 nan 0.000 0.473 88 G N -0.895 107.913 108.800 0.015 0.000 2.136 88 G HA2 -0.220 3.601 3.960 -0.232 0.000 0.242 88 G HA3 -0.220 3.601 3.960 -0.232 0.000 0.242 88 G C 0.053 174.963 174.900 0.018 0.000 0.989 88 G CA 0.214 45.324 45.100 0.016 0.000 0.682 88 G HN 0.478 nan 8.290 nan 0.000 0.522 89 I N 1.076 121.657 120.570 0.017 0.000 2.416 89 I HA 0.215 4.245 4.170 -0.232 0.000 0.288 89 I C 0.968 177.098 176.117 0.022 0.000 1.051 89 I CA -0.389 60.921 61.300 0.017 0.000 1.375 89 I CB 1.126 39.133 38.000 0.012 0.000 1.407 89 I HN 0.243 nan 8.210 nan 0.000 0.516 90 E N 7.084 127.301 120.200 0.029 0.000 2.366 90 E HA 0.214 4.425 4.350 -0.232 0.000 0.266 90 E C -0.985 175.636 176.600 0.035 0.000 1.015 90 E CA -0.095 56.329 56.400 0.040 0.000 0.906 90 E CB 0.613 30.348 29.700 0.059 0.000 0.979 90 E HN 0.425 nan 8.360 nan 0.000 0.443 91 I N 5.827 126.417 120.570 0.034 0.000 2.406 91 I HA 0.294 4.325 4.170 -0.232 0.000 0.290 91 I C -0.138 176.001 176.117 0.037 0.000 0.999 91 I CA -0.805 60.511 61.300 0.027 0.000 1.124 91 I CB 1.531 39.542 38.000 0.018 0.000 1.289 91 I HN 0.353 nan 8.210 nan 0.000 0.441 92 V N 2.428 122.364 119.914 0.037 0.000 3.156 92 V HA 1.036 5.017 4.120 -0.232 0.000 0.311 92 V C -0.154 175.954 176.094 0.023 0.000 1.208 92 V CA -0.475 61.848 62.300 0.039 0.000 1.063 92 V CB 1.525 33.383 31.823 0.058 0.000 1.098 92 V HN 0.741 nan 8.190 nan 0.000 0.452 93 G N -0.360 108.449 108.800 0.015 0.000 3.140 93 G HA2 0.491 4.312 3.960 -0.232 0.000 0.271 93 G HA3 0.491 4.312 3.960 -0.232 0.000 0.271 93 G C 0.131 175.011 174.900 -0.034 0.000 1.370 93 G CA 0.290 45.390 45.100 0.000 0.000 1.014 93 G HN 0.961 nan 8.290 nan 0.000 0.541 94 D N -0.631 119.739 120.400 -0.051 0.000 2.144 94 D HA -0.160 4.341 4.640 -0.232 0.000 0.199 94 D C 2.121 178.362 176.300 -0.098 0.000 0.984 94 D CA 0.831 54.765 54.000 -0.111 0.000 0.834 94 D CB -0.052 40.692 40.800 -0.093 0.000 0.955 94 D HN 0.159 nan 8.370 nan 0.000 0.465 95 I N 1.192 121.728 120.570 -0.055 0.000 2.226 95 I HA -0.190 3.841 4.170 -0.232 0.000 0.245 95 I C 2.516 178.656 176.117 0.038 0.000 1.100 95 I CA 1.038 62.323 61.300 -0.024 0.000 1.374 95 I CB -1.258 36.720 38.000 -0.037 0.000 1.057 95 I HN 0.087 nan 8.210 nan 0.000 0.413 96 E N 1.661 121.868 120.200 0.012 0.000 2.058 96 E HA -0.193 4.018 4.350 -0.232 0.000 0.194 96 E C 2.294 178.899 176.600 0.009 0.000 0.997 96 E CA 1.411 57.827 56.400 0.027 0.000 0.801 96 E CB -0.442 29.278 29.700 0.033 0.000 0.746 96 E HN 0.458 nan 8.360 nan 0.000 0.450 97 L N -0.314 120.862 121.223 -0.079 0.000 2.042 97 L HA -0.155 4.046 4.340 -0.232 0.000 0.210 97 L C 2.446 179.197 176.870 -0.197 0.000 1.076 97 L CA 1.533 56.241 54.840 -0.222 0.000 0.749 97 L CB -0.606 41.049 42.059 -0.673 0.000 0.893 97 L HN 0.203 nan 8.230 nan 0.000 0.432 98 F N 0.286 120.064 119.950 -0.287 0.000 2.075 98 F HA -0.264 4.127 4.527 -0.226 0.000 0.297 98 F C 2.592 178.306 175.800 -0.143 0.000 1.113 98 F CA 1.703 59.566 58.000 -0.228 0.000 1.218 98 F CB -0.472 38.382 39.000 -0.243 0.000 0.984 98 F HN 0.038 nan 8.300 nan 0.000 0.472 99 C N 0.967 120.291 119.300 0.040 0.000 2.411 99 C HA -0.158 4.162 4.460 -0.232 0.000 0.279 99 C C 2.665 177.603 174.990 -0.086 0.000 1.288 99 C CA 1.148 60.158 59.018 -0.014 0.000 1.764 99 C CB -1.482 26.304 27.740 0.077 0.000 1.974 99 C HN 0.439 nan 8.230 nan 0.000 0.498 100 R N 0.526 121.000 120.500 -0.044 0.000 2.237 100 R HA -0.056 4.145 4.340 -0.232 0.000 0.219 100 R C 1.728 178.007 176.300 -0.035 0.000 1.080 100 R CA 0.821 56.918 56.100 -0.005 0.000 0.995 100 R CB -0.062 30.285 30.300 0.079 0.000 0.875 100 R HN 0.618 nan 8.270 nan 0.000 0.462 101 E N 0.038 120.166 120.200 -0.120 0.000 2.364 101 E HA 0.157 4.367 4.350 -0.232 0.000 0.203 101 E C 0.349 176.813 176.600 -0.227 0.000 0.888 101 E CA 0.119 56.446 56.400 -0.121 0.000 0.989 101 E CB 0.174 29.847 29.700 -0.044 0.000 0.985 101 E HN 0.152 nan 8.360 nan 0.000 0.499 102 A N 2.305 124.850 122.820 -0.459 0.000 2.567 102 A HA -0.030 4.151 4.320 -0.232 0.000 0.240 102 A C 0.795 178.327 177.584 -0.085 0.000 1.053 102 A CA 0.466 52.239 52.037 -0.439 0.000 0.755 102 A CB 0.199 18.805 19.000 -0.657 0.000 0.978 102 A HN -0.024 nan 8.150 nan 0.000 0.507 103 Q N 0.056 119.891 119.800 0.058 0.000 2.172 103 Q HA 0.401 4.601 4.340 -0.232 0.000 0.217 103 Q C 0.006 176.065 176.000 0.098 0.000 0.832 103 Q CA 0.671 56.514 55.803 0.066 0.000 1.010 103 Q CB 0.620 29.382 28.738 0.040 0.000 1.133 103 Q HN 0.853 nan 8.270 nan 0.000 0.489 104 A N 1.186 124.120 122.820 0.191 0.000 2.479 104 A HA 0.782 4.962 4.320 -0.232 0.000 0.296 104 A C -2.647 175.051 177.584 0.191 0.000 1.121 104 A CA -1.602 50.507 52.037 0.119 0.000 0.743 104 A CB 0.947 19.916 19.000 -0.052 0.000 1.323 104 A HN -0.100 nan 8.150 nan 0.000 0.415 105 P HA 0.359 nan 4.420 nan 0.000 0.267 105 P C -0.996 176.425 177.300 0.202 0.000 1.200 105 P CA 0.406 63.582 63.100 0.127 0.000 0.772 105 P CB 0.281 32.024 31.700 0.072 0.000 0.855 106 I N 1.747 122.432 120.570 0.193 0.000 2.406 106 I HA 0.241 4.272 4.170 -0.232 0.000 0.290 106 I C -0.377 175.816 176.117 0.127 0.000 0.999 106 I CA -1.034 60.396 61.300 0.217 0.000 1.124 106 I CB 1.893 40.030 38.000 0.227 0.000 1.289 106 I HN -0.042 nan 8.210 nan 0.000 0.441 107 V N 5.574 125.550 119.914 0.104 0.000 2.432 107 V HA 0.654 4.635 4.120 -0.232 0.000 0.275 107 V C 0.335 176.456 176.094 0.044 0.000 1.043 107 V CA -0.360 61.975 62.300 0.058 0.000 0.925 107 V CB 1.328 33.169 31.823 0.030 0.000 0.985 107 V HN 0.827 nan 8.190 nan 0.000 0.466 108 A N 6.548 129.387 122.820 0.032 0.000 2.330 108 A HA 0.906 5.087 4.320 -0.232 0.000 0.313 108 A C -0.958 176.620 177.584 -0.010 0.000 1.124 108 A CA -0.454 51.587 52.037 0.007 0.000 0.774 108 A CB 0.801 19.808 19.000 0.011 0.000 1.198 108 A HN 0.731 nan 8.150 nan 0.000 0.465 109 I N 1.502 122.054 120.570 -0.030 0.000 2.498 109 I HA 0.641 4.672 4.170 -0.232 0.000 0.290 109 I C 0.322 176.408 176.117 -0.051 0.000 1.032 109 I CA -0.041 61.237 61.300 -0.036 0.000 1.073 109 I CB 2.516 40.493 38.000 -0.038 0.000 1.251 109 I HN 0.678 nan 8.210 nan 0.000 0.426 110 T N 3.091 117.607 114.554 -0.064 0.000 2.654 110 T HA 0.934 5.145 4.350 -0.232 0.000 0.289 110 T C -0.846 173.817 174.700 -0.061 0.000 1.062 110 T CA -0.103 61.952 62.100 -0.075 0.000 1.041 110 T CB 1.807 70.604 68.868 -0.119 0.000 1.417 110 T HN 1.159 nan 8.240 nan 0.000 0.510 111 G N 0.362 109.120 108.800 -0.070 0.000 2.375 111 G HA2 0.145 3.966 3.960 -0.232 0.000 0.663 111 G HA3 0.145 3.966 3.960 -0.232 0.000 0.663 111 G C 0.468 175.369 174.900 0.003 0.000 1.391 111 G CA 0.292 45.366 45.100 -0.043 0.000 0.949 111 G HN 0.745 nan 8.290 nan 0.000 0.646 112 S N -0.326 115.391 115.700 0.028 0.000 2.406 112 S HA 0.054 4.385 4.470 -0.232 0.000 0.228 112 S C 0.939 175.553 174.600 0.023 0.000 1.020 112 S CA 1.314 59.564 58.200 0.083 0.000 0.965 112 S CB -0.069 63.199 63.200 0.113 0.000 0.798 112 S HN 0.708 nan 8.310 nan 0.000 0.488 113 N N -1.632 117.071 118.700 0.006 0.000 2.277 113 N HA 0.438 5.039 4.740 -0.232 0.000 0.286 113 N C 0.063 175.574 175.510 0.003 0.000 1.140 113 N CA 0.410 53.448 53.050 -0.019 0.000 0.799 113 N CB 1.633 40.091 38.487 -0.049 0.000 1.596 113 N HN 0.218 nan 8.380 nan 0.000 0.473 114 G N 2.123 110.924 108.800 0.003 0.000 2.195 114 G HA2 -0.316 3.505 3.960 -0.232 0.000 0.246 114 G HA3 -0.316 3.505 3.960 -0.232 0.000 0.246 114 G C 0.897 175.800 174.900 0.003 0.000 0.984 114 G CA 0.756 45.870 45.100 0.023 0.000 0.633 114 G HN 0.715 nan 8.290 nan 0.000 0.525 115 K N 0.456 120.853 120.400 -0.004 0.000 2.148 115 K HA 0.149 4.330 4.320 -0.232 0.000 0.204 115 K C 2.257 178.850 176.600 -0.010 0.000 1.050 115 K CA 1.818 58.097 56.287 -0.014 0.000 0.942 115 K CB -0.317 32.174 32.500 -0.015 0.000 0.724 115 K HN 0.255 nan 8.250 nan 0.000 0.446 116 S N 0.940 116.646 115.700 0.011 0.000 2.387 116 S HA -0.073 4.258 4.470 -0.232 0.000 0.226 116 S C 1.924 176.541 174.600 0.028 0.000 1.026 116 S CA 1.524 59.744 58.200 0.034 0.000 0.972 116 S CB -0.307 62.940 63.200 0.078 0.000 0.814 116 S HN 0.428 nan 8.310 nan 0.000 0.477 117 T N 2.244 116.825 114.554 0.044 0.000 2.708 117 T HA -0.054 4.157 4.350 -0.232 0.000 0.266 117 T C 1.964 176.612 174.700 -0.086 0.000 1.037 117 T CA 1.275 63.406 62.100 0.052 0.000 1.146 117 T CB -0.421 68.520 68.868 0.121 0.000 0.865 117 T HN 0.168 nan 8.240 nan 0.000 0.435 118 V N 1.503 121.371 119.914 -0.077 0.000 2.358 118 V HA -0.180 3.801 4.120 -0.232 0.000 0.246 118 V C 2.792 178.804 176.094 -0.136 0.000 1.047 118 V CA 1.972 64.197 62.300 -0.125 0.000 1.035 118 V CB -1.164 30.586 31.823 -0.121 0.000 0.658 118 V HN 0.532 nan 8.190 nan 0.000 0.452 119 T N -0.207 114.289 114.554 -0.096 0.000 2.684 119 T HA -0.226 3.985 4.350 -0.232 0.000 0.267 119 T C 1.960 176.587 174.700 -0.122 0.000 1.036 119 T CA 2.269 64.319 62.100 -0.085 0.000 1.148 119 T CB -0.455 68.385 68.868 -0.047 0.000 0.863 119 T HN 0.560 nan 8.240 nan 0.000 0.436 120 T N 2.326 116.785 114.554 -0.157 0.000 2.746 120 T HA 0.040 4.250 4.350 -0.232 0.000 0.267 120 T C 2.014 176.462 174.700 -0.421 0.000 1.039 120 T CA 0.827 62.782 62.100 -0.242 0.000 1.142 120 T CB -0.476 68.264 68.868 -0.214 0.000 0.866 120 T HN 0.220 nan 8.240 nan 0.000 0.444 121 L N 0.734 121.641 121.223 -0.526 0.000 2.012 121 L HA -0.115 4.086 4.340 -0.232 0.000 0.210 121 L C 2.681 179.399 176.870 -0.253 0.000 1.073 121 L CA 1.060 55.611 54.840 -0.483 0.000 0.748 121 L CB -0.666 41.176 42.059 -0.362 0.000 0.891 121 L HN 0.153 nan 8.230 nan 0.000 0.431 122 V N 0.016 119.820 119.914 -0.185 0.000 2.407 122 V HA -0.232 3.749 4.120 -0.232 0.000 0.248 122 V C 2.619 178.656 176.094 -0.094 0.000 1.055 122 V CA 1.929 64.159 62.300 -0.116 0.000 1.049 122 V CB -1.414 30.356 31.823 -0.089 0.000 0.662 122 V HN 0.598 nan 8.190 nan 0.000 0.455 123 G N -0.176 108.563 108.800 -0.102 0.000 2.446 123 G HA2 -0.246 3.575 3.960 -0.232 0.000 0.217 123 G HA3 -0.246 3.575 3.960 -0.232 0.000 0.217 123 G C 1.469 176.327 174.900 -0.069 0.000 1.168 123 G CA 0.809 45.867 45.100 -0.071 0.000 0.771 123 G HN 0.494 nan 8.290 nan 0.000 0.551 124 E N 0.185 120.322 120.200 -0.105 0.000 2.150 124 E HA -0.042 4.169 4.350 -0.232 0.000 0.193 124 E C 2.608 179.182 176.600 -0.044 0.000 0.985 124 E CA 0.620 56.980 56.400 -0.067 0.000 0.814 124 E CB -0.313 29.334 29.700 -0.088 0.000 0.752 124 E HN 0.508 nan 8.360 nan 0.000 0.466 125 M N 0.222 119.787 119.600 -0.059 0.000 2.117 125 M HA -0.125 4.216 4.480 -0.232 0.000 0.262 125 M C 2.402 178.688 176.300 -0.025 0.000 1.065 125 M CA 1.623 56.902 55.300 -0.036 0.000 1.114 125 M CB -0.290 32.284 32.600 -0.044 0.000 1.361 125 M HN 0.060 nan 8.290 nan 0.000 0.408 126 A N 0.545 123.347 122.820 -0.031 0.000 1.898 126 A HA -0.161 4.020 4.320 -0.232 0.000 0.216 126 A C 2.094 179.667 177.584 -0.019 0.000 1.181 126 A CA 1.640 53.663 52.037 -0.025 0.000 0.620 126 A CB -0.498 18.483 19.000 -0.031 0.000 0.819 126 A HN 0.414 nan 8.150 nan 0.000 0.442 127 K N -0.225 120.164 120.400 -0.018 0.000 2.097 127 K HA -0.070 4.110 4.320 -0.232 0.000 0.206 127 K C 2.216 178.814 176.600 -0.002 0.000 1.049 127 K CA 1.114 57.396 56.287 -0.008 0.000 0.933 127 K CB -0.326 32.172 32.500 -0.002 0.000 0.717 127 K HN 0.440 nan 8.250 nan 0.000 0.442 128 A N 1.306 124.125 122.820 -0.001 0.000 2.019 128 A HA -0.074 4.107 4.320 -0.232 0.000 0.219 128 A C 2.186 179.772 177.584 0.003 0.000 1.164 128 A CA 1.698 53.738 52.037 0.005 0.000 0.644 128 A CB -0.452 18.552 19.000 0.008 0.000 0.805 128 A HN 0.327 nan 8.150 nan 0.000 0.449 129 A N -1.657 121.162 122.820 -0.001 0.000 2.238 129 A HA 0.412 4.592 4.320 -0.232 0.000 0.208 129 A C 1.726 179.308 177.584 -0.003 0.000 1.177 129 A CA 1.116 53.152 52.037 -0.001 0.000 0.804 129 A CB -0.973 18.025 19.000 -0.003 0.000 0.823 129 A HN 1.864 nan 8.150 nan 0.000 0.482 130 G N -1.111 107.687 108.800 -0.004 0.000 2.176 130 G HA2 -0.186 3.635 3.960 -0.232 0.000 0.252 130 G HA3 -0.186 3.635 3.960 -0.232 0.000 0.252 130 G C 0.099 174.992 174.900 -0.011 0.000 1.024 130 G CA 0.227 45.324 45.100 -0.005 0.000 0.755 130 G HN 0.741 nan 8.290 nan 0.000 0.507 131 V N 0.875 120.779 119.914 -0.016 0.000 2.546 131 V HA 0.351 4.332 4.120 -0.232 0.000 0.284 131 V C 0.801 176.874 176.094 -0.034 0.000 1.050 131 V CA -0.917 61.367 62.300 -0.027 0.000 0.981 131 V CB 1.722 33.527 31.823 -0.030 0.000 0.990 131 V HN 0.417 nan 8.190 nan 0.000 0.474 132 N N 3.952 122.625 118.700 -0.045 0.000 2.415 132 N HA 0.133 4.734 4.740 -0.232 0.000 0.250 132 N C -0.868 174.589 175.510 -0.088 0.000 1.127 132 N CA 0.262 53.281 53.050 -0.052 0.000 0.945 132 N CB 1.221 39.678 38.487 -0.051 0.000 1.196 132 N HN 0.487 nan 8.380 nan 0.000 0.499 133 V N 2.539 122.411 119.914 -0.070 0.000 2.581 133 V HA 0.813 4.794 4.120 -0.232 0.000 0.303 133 V C 0.162 176.222 176.094 -0.057 0.000 1.041 133 V CA -0.601 61.647 62.300 -0.087 0.000 0.907 133 V CB 1.585 33.378 31.823 -0.050 0.000 0.994 133 V HN 0.632 nan 8.190 nan 0.000 0.442 134 G N 4.992 113.758 108.800 -0.057 0.000 2.417 134 G HA2 0.603 4.424 3.960 -0.232 0.000 0.320 134 G HA3 0.603 4.424 3.960 -0.232 0.000 0.320 134 G C -1.342 173.636 174.900 0.131 0.000 1.204 134 G CA -0.384 44.770 45.100 0.090 0.000 0.923 134 G HN 0.822 nan 8.290 nan 0.000 0.466 135 V N 1.919 121.878 119.914 0.076 0.000 2.487 135 V HA 0.969 4.950 4.120 -0.232 0.000 0.298 135 V C 0.685 176.791 176.094 0.021 0.000 1.028 135 V CA 0.525 62.850 62.300 0.040 0.000 0.860 135 V CB 0.950 32.781 31.823 0.012 0.000 0.991 135 V HN 1.270 nan 8.190 nan 0.000 0.427 136 G N 2.118 110.908 108.800 -0.017 0.000 2.498 136 G HA2 0.695 4.516 3.960 -0.232 0.000 0.181 136 G HA3 0.695 4.516 3.960 -0.232 0.000 0.181 136 G C 0.126 174.973 174.900 -0.088 0.000 1.169 136 G CA 0.449 45.524 45.100 -0.041 0.000 0.992 136 G HN 1.696 nan 8.290 nan 0.000 0.490 137 G N 0.299 109.027 108.800 -0.120 0.000 2.936 137 G HA2 -0.154 3.667 3.960 -0.232 0.000 0.237 137 G HA3 -0.154 3.667 3.960 -0.232 0.000 0.237 137 G C 0.918 175.779 174.900 -0.066 0.000 1.403 137 G CA 1.015 46.030 45.100 -0.141 0.000 1.011 137 G HN 1.638 nan 8.290 nan 0.000 0.568 138 N N 0.824 119.500 118.700 -0.040 0.000 2.515 138 N HA 0.210 4.811 4.740 -0.232 0.000 0.185 138 N C 0.836 176.370 175.510 0.040 0.000 1.109 138 N CA 1.067 54.119 53.050 0.003 0.000 0.903 138 N CB 0.031 38.519 38.487 0.002 0.000 0.969 138 N HN 0.646 nan 8.380 nan 0.000 0.450 139 I N -1.265 119.323 120.570 0.030 0.000 2.693 139 I HA 0.460 4.491 4.170 -0.232 0.000 0.303 139 I C 0.988 177.127 176.117 0.037 0.000 1.025 139 I CA -0.147 61.189 61.300 0.061 0.000 1.086 139 I CB 1.160 39.197 38.000 0.061 0.000 1.268 139 I HN 0.296 nan 8.210 nan 0.000 0.440 140 G N 5.693 114.523 108.800 0.050 0.000 2.596 140 G HA2 -0.286 3.534 3.960 -0.232 0.000 0.295 140 G HA3 -0.286 3.534 3.960 -0.232 0.000 0.295 140 G C -0.218 174.693 174.900 0.019 0.000 1.240 140 G CA 0.042 45.163 45.100 0.036 0.000 0.985 140 G HN 0.707 nan 8.290 nan 0.000 0.555 141 L N 2.794 124.025 121.223 0.014 0.000 2.453 141 L HA 0.291 4.492 4.340 -0.232 0.000 0.272 141 L C -1.558 175.299 176.870 -0.021 0.000 1.182 141 L CA -1.485 53.359 54.840 0.007 0.000 0.858 141 L CB 0.639 42.710 42.059 0.020 0.000 1.120 141 L HN 0.319 nan 8.230 nan 0.000 0.474 142 P HA -0.056 nan 4.420 nan 0.000 0.265 142 P C 0.218 177.459 177.300 -0.098 0.000 1.187 142 P CA 0.057 63.125 63.100 -0.054 0.000 0.766 142 P CB 0.740 32.424 31.700 -0.027 0.000 0.820 143 A N 3.958 126.652 122.820 -0.210 0.000 1.927 143 A HA -0.226 3.955 4.320 -0.232 0.000 0.220 143 A C 2.058 179.523 177.584 -0.198 0.000 1.185 143 A CA 1.803 53.571 52.037 -0.448 0.000 0.639 143 A CB -1.595 16.913 19.000 -0.820 0.000 0.820 143 A HN 0.590 nan 8.150 nan 0.000 0.451 144 L N -1.266 119.938 121.223 -0.031 0.000 2.187 144 L HA -0.194 4.007 4.340 -0.232 0.000 0.213 144 L C 2.592 179.546 176.870 0.141 0.000 1.100 144 L CA 1.298 56.207 54.840 0.115 0.000 0.765 144 L CB -0.458 41.596 42.059 -0.009 0.000 0.904 144 L HN 0.462 nan 8.230 nan 0.000 0.437 145 M N -0.877 118.772 119.600 0.082 0.000 2.557 145 M HA -0.096 4.245 4.480 -0.232 0.000 0.259 145 M C 1.736 178.112 176.300 0.126 0.000 1.086 145 M CA 1.096 56.451 55.300 0.093 0.000 1.096 145 M CB -0.043 32.593 32.600 0.059 0.000 1.424 145 M HN 0.272 nan 8.290 nan 0.000 0.488 146 L N -0.367 120.955 121.223 0.164 0.000 2.477 146 L HA 0.140 4.341 4.340 -0.232 0.000 0.220 146 L C 0.797 177.917 176.870 0.416 0.000 1.106 146 L CA -0.211 54.791 54.840 0.270 0.000 0.851 146 L CB -0.149 42.084 42.059 0.290 0.000 0.994 146 L HN 0.219 nan 8.230 nan 0.000 0.462 147 L N 2.197 123.637 121.223 0.360 0.000 2.584 147 L HA -0.022 4.179 4.340 -0.232 0.000 0.272 147 L C -0.485 176.530 176.870 0.241 0.000 1.195 147 L CA 0.585 55.601 54.840 0.293 0.000 0.920 147 L CB -0.005 42.144 42.059 0.149 0.000 1.173 147 L HN 0.102 nan 8.230 nan 0.000 0.489 148 D N 2.050 122.615 120.400 0.274 0.000 2.804 148 D HA 0.086 4.587 4.640 -0.232 0.000 0.209 148 D C 0.119 176.495 176.300 0.126 0.000 1.314 148 D CA -0.524 53.572 54.000 0.159 0.000 0.894 148 D CB 1.350 42.231 40.800 0.135 0.000 1.615 148 D HN 0.305 nan 8.370 nan 0.000 0.571 149 D N 2.001 122.446 120.400 0.075 0.000 2.311 149 D HA -0.094 4.407 4.640 -0.232 0.000 0.212 149 D C 0.910 177.224 176.300 0.024 0.000 0.972 149 D CA 0.962 54.989 54.000 0.047 0.000 0.887 149 D CB 0.412 41.228 40.800 0.027 0.000 0.915 149 D HN 0.594 nan 8.370 nan 0.000 0.497 150 E N -0.734 119.476 120.200 0.017 0.000 2.472 150 E HA 0.059 4.270 4.350 -0.232 0.000 0.196 150 E C 0.376 176.952 176.600 -0.039 0.000 1.033 150 E CA -0.291 56.105 56.400 -0.006 0.000 0.886 150 E CB 0.500 30.201 29.700 0.001 0.000 0.944 150 E HN 0.092 nan 8.360 nan 0.000 0.492 151 C N 1.472 120.733 119.300 -0.064 0.000 2.653 151 C HA 0.037 4.358 4.460 -0.232 0.000 0.421 151 C C 1.359 176.212 174.990 -0.228 0.000 1.334 151 C CA 0.108 59.008 59.018 -0.196 0.000 1.885 151 C CB -0.024 27.487 27.740 -0.382 0.000 2.645 151 C HN 0.425 nan 8.230 nan 0.000 0.601 152 E N 2.099 122.174 120.200 -0.209 0.000 2.460 152 E HA 0.253 4.464 4.350 -0.232 0.000 0.200 152 E C -0.567 175.938 176.600 -0.157 0.000 1.011 152 E CA 0.071 56.387 56.400 -0.141 0.000 0.912 152 E CB 0.528 30.180 29.700 -0.082 0.000 0.953 152 E HN 0.576 nan 8.360 nan 0.000 0.494 153 L N -0.066 121.001 121.223 -0.259 0.000 2.591 153 L HA 0.336 4.537 4.340 -0.232 0.000 0.257 153 L C -2.079 174.620 176.870 -0.284 0.000 0.935 153 L CA -0.722 54.009 54.840 -0.182 0.000 0.873 153 L CB 1.214 43.229 42.059 -0.073 0.000 1.397 153 L HN -0.193 nan 8.230 nan 0.000 0.414 154 Y N 3.338 123.689 120.300 0.086 0.000 2.409 154 Y HA 0.766 5.178 4.550 -0.229 0.000 0.339 154 Y C -0.374 175.550 175.900 0.039 0.000 1.033 154 Y CA -0.849 57.308 58.100 0.094 0.000 1.094 154 Y CB 2.259 40.850 38.460 0.218 0.000 1.210 154 Y HN 0.288 nan 8.280 nan 0.000 0.456 155 V N 5.315 125.326 119.914 0.161 0.000 2.409 155 V HA 0.411 4.392 4.120 -0.232 0.000 0.290 155 V C -0.701 175.404 176.094 0.020 0.000 1.017 155 V CA -0.814 61.522 62.300 0.061 0.000 0.841 155 V CB 1.223 33.054 31.823 0.014 0.000 1.003 155 V HN 0.570 nan 8.190 nan 0.000 0.426 156 L N 3.792 125.008 121.223 -0.012 0.000 2.341 156 L HA 0.602 4.803 4.340 -0.232 0.000 0.278 156 L C 0.132 176.968 176.870 -0.056 0.000 1.005 156 L CA -0.486 54.310 54.840 -0.073 0.000 0.818 156 L CB 2.294 44.270 42.059 -0.139 0.000 1.259 156 L HN 0.655 nan 8.230 nan 0.000 0.418 157 E N 4.248 124.415 120.200 -0.055 0.000 2.229 157 E HA 0.449 4.660 4.350 -0.232 0.000 0.283 157 E C -1.451 175.117 176.600 -0.054 0.000 1.030 157 E CA -0.464 55.910 56.400 -0.043 0.000 0.836 157 E CB 0.930 30.617 29.700 -0.021 0.000 1.068 157 E HN 0.483 nan 8.360 nan 0.000 0.401 158 L N 4.226 125.417 121.223 -0.054 0.000 2.356 158 L HA 0.307 4.508 4.340 -0.232 0.000 0.277 158 L C 0.149 176.984 176.870 -0.059 0.000 0.996 158 L CA -0.898 53.908 54.840 -0.057 0.000 0.822 158 L CB 1.845 43.869 42.059 -0.060 0.000 1.256 158 L HN 0.609 nan 8.230 nan 0.000 0.413 159 S N 0.315 115.981 115.700 -0.058 0.000 2.614 159 S HA 0.121 4.452 4.470 -0.232 0.000 0.265 159 S C 1.293 175.830 174.600 -0.106 0.000 1.303 159 S CA -0.093 58.041 58.200 -0.110 0.000 1.000 159 S CB 1.580 64.679 63.200 -0.169 0.000 0.935 159 S HN 0.750 nan 8.310 nan 0.000 0.551 160 S N 1.204 116.808 115.700 -0.160 0.000 2.387 160 S HA -0.166 4.165 4.470 -0.232 0.000 0.230 160 S C 1.448 176.130 174.600 0.137 0.000 1.035 160 S CA 1.101 59.281 58.200 -0.034 0.000 1.014 160 S CB -1.028 62.214 63.200 0.070 0.000 0.836 160 S HN 0.664 nan 8.310 nan 0.000 0.466 161 F N 2.221 122.207 119.950 0.059 0.000 2.134 161 F HA 0.060 4.447 4.527 -0.233 0.000 0.299 161 F C 2.882 178.691 175.800 0.015 0.000 1.097 161 F CA 0.677 58.693 58.000 0.027 0.000 1.264 161 F CB -1.385 37.586 39.000 -0.048 0.000 1.001 161 F HN 0.299 nan 8.300 nan 0.000 0.479 162 Q N -0.002 119.900 119.800 0.171 0.000 2.124 162 Q HA -0.145 4.056 4.340 -0.232 0.000 0.202 162 Q C 2.356 178.393 176.000 0.063 0.000 0.977 162 Q CA 1.218 57.073 55.803 0.086 0.000 0.850 162 Q CB -0.386 28.369 28.738 0.030 0.000 0.901 162 Q HN 0.406 nan 8.270 nan 0.000 0.429 163 L N 0.681 121.936 121.223 0.053 0.000 2.083 163 L HA -0.198 4.002 4.340 -0.232 0.000 0.209 163 L C 2.112 179.018 176.870 0.060 0.000 1.083 163 L CA 1.104 55.963 54.840 0.031 0.000 0.752 163 L CB -0.366 41.688 42.059 -0.008 0.000 0.899 163 L HN 0.251 nan 8.230 nan 0.000 0.433 164 E N -0.412 119.855 120.200 0.111 0.000 2.171 164 E HA -0.228 3.982 4.350 -0.232 0.000 0.197 164 E C 1.666 178.312 176.600 0.078 0.000 0.997 164 E CA 1.827 58.297 56.400 0.117 0.000 0.810 164 E CB -0.140 29.665 29.700 0.174 0.000 0.738 164 E HN 0.582 nan 8.360 nan 0.000 0.467 165 T N -2.019 112.575 114.554 0.067 0.000 3.145 165 T HA 0.110 4.320 4.350 -0.232 0.000 0.255 165 T C 0.389 175.113 174.700 0.041 0.000 1.039 165 T CA -0.363 61.766 62.100 0.048 0.000 0.928 165 T CB 0.447 69.339 68.868 0.040 0.000 1.029 165 T HN -0.194 nan 8.240 nan 0.000 0.554 166 T N 1.854 116.432 114.554 0.040 0.000 2.823 166 T HA 0.542 4.753 4.350 -0.232 0.000 0.279 166 T C 0.835 175.557 174.700 0.035 0.000 0.998 166 T CA -0.458 61.663 62.100 0.035 0.000 0.994 166 T CB 1.776 70.660 68.868 0.028 0.000 0.960 166 T HN 0.328 nan 8.240 nan 0.000 0.448 167 S N 0.298 116.021 115.700 0.039 0.000 2.651 167 S HA 0.122 4.453 4.470 -0.232 0.000 0.259 167 S C 1.190 175.813 174.600 0.038 0.000 1.073 167 S CA -0.421 57.801 58.200 0.037 0.000 1.090 167 S CB 0.296 63.519 63.200 0.038 0.000 1.042 167 S HN 0.390 nan 8.310 nan 0.000 0.581 168 S N 1.729 117.454 115.700 0.042 0.000 2.568 168 S HA 0.412 4.743 4.470 -0.232 0.000 0.232 168 S C -0.064 174.562 174.600 0.044 0.000 0.975 168 S CA -0.476 57.748 58.200 0.040 0.000 0.949 168 S CB 0.033 63.257 63.200 0.040 0.000 0.829 168 S HN 0.500 nan 8.310 nan 0.000 0.479 169 L N 3.210 124.462 121.223 0.048 0.000 2.410 169 L HA 0.209 4.410 4.340 -0.232 0.000 0.273 169 L C -0.129 176.774 176.870 0.055 0.000 1.144 169 L CA 0.932 55.806 54.840 0.057 0.000 0.863 169 L CB 0.260 42.349 42.059 0.051 0.000 1.140 169 L HN 0.128 nan 8.230 nan 0.000 0.463 170 Q N 5.668 125.504 119.800 0.060 0.000 2.932 170 Q HA 0.503 4.704 4.340 -0.232 0.000 0.248 170 Q C -0.454 175.587 176.000 0.068 0.000 0.982 170 Q CA -0.571 55.267 55.803 0.058 0.000 0.730 170 Q CB 1.238 30.005 28.738 0.048 0.000 1.249 170 Q HN 0.856 nan 8.270 nan 0.000 0.476 171 A N 1.006 123.871 122.820 0.075 0.000 2.425 171 A HA 0.141 4.321 4.320 -0.232 0.000 0.249 171 A C 1.152 178.780 177.584 0.074 0.000 1.084 171 A CA -0.266 51.819 52.037 0.081 0.000 0.781 171 A CB 0.802 19.850 19.000 0.080 0.000 1.019 171 A HN 0.559 nan 8.150 nan 0.000 0.490 172 V N 1.742 121.700 119.914 0.073 0.000 2.407 172 V HA 0.218 4.198 4.120 -0.232 0.000 0.248 172 V C 1.041 177.168 176.094 0.056 0.000 1.055 172 V CA 2.407 64.743 62.300 0.059 0.000 1.049 172 V CB -0.384 31.472 31.823 0.056 0.000 0.662 172 V HN 1.390 nan 8.190 nan 0.000 0.455 173 A N -1.114 121.742 122.820 0.060 0.000 2.488 173 A HA 0.870 5.051 4.320 -0.232 0.000 0.295 173 A C -0.738 176.893 177.584 0.077 0.000 1.045 173 A CA 0.087 52.160 52.037 0.060 0.000 0.703 173 A CB 1.640 20.660 19.000 0.034 0.000 1.271 173 A HN 1.045 nan 8.150 nan 0.000 0.400 174 A N 0.909 123.802 122.820 0.122 0.000 2.449 174 A HA 0.941 5.122 4.320 -0.232 0.000 0.302 174 A C -0.424 177.306 177.584 0.242 0.000 1.048 174 A CA -0.193 51.932 52.037 0.146 0.000 0.708 174 A CB 1.789 20.888 19.000 0.166 0.000 1.274 174 A HN 1.578 nan 8.150 nan 0.000 0.410 175 T N 1.316 115.959 114.554 0.150 0.000 2.909 175 T HA 0.643 4.853 4.350 -0.232 0.000 0.299 175 T C -1.230 173.493 174.700 0.038 0.000 1.073 175 T CA -0.359 61.869 62.100 0.214 0.000 0.999 175 T CB 0.538 69.505 68.868 0.166 0.000 1.098 175 T HN 0.487 nan 8.240 nan 0.000 0.477 176 I N 5.903 126.517 120.570 0.074 0.000 2.328 176 I HA 0.288 4.319 4.170 -0.232 0.000 0.287 176 I C 1.206 177.398 176.117 0.123 0.000 1.012 176 I CA -0.580 60.711 61.300 -0.015 0.000 1.195 176 I CB 1.535 39.464 38.000 -0.119 0.000 1.350 176 I HN 0.607 nan 8.210 nan 0.000 0.464 177 L N 5.539 126.833 121.223 0.118 0.000 2.156 177 L HA -0.042 4.159 4.340 -0.232 0.000 0.208 177 L C 0.131 177.124 176.870 0.205 0.000 1.095 177 L CA 0.917 55.905 54.840 0.246 0.000 0.770 177 L CB -0.472 41.673 42.059 0.145 0.000 0.914 177 L HN 0.841 nan 8.230 nan 0.000 0.439 178 N N -3.281 115.467 118.700 0.080 0.000 3.545 178 N HA 0.352 4.953 4.740 -0.232 0.000 0.227 178 N C -1.373 174.125 175.510 -0.019 0.000 1.380 178 N CA -0.759 52.313 53.050 0.037 0.000 0.892 178 N CB 1.593 40.114 38.487 0.056 0.000 1.441 178 N HN -0.302 nan 8.380 nan 0.000 0.497 179 V N 0.011 119.908 119.914 -0.029 0.000 2.462 179 V HA 0.752 4.733 4.120 -0.232 0.000 0.288 179 V C -0.535 175.573 176.094 0.025 0.000 1.020 179 V CA -0.222 62.042 62.300 -0.061 0.000 0.857 179 V CB 0.819 32.554 31.823 -0.146 0.000 1.013 179 V HN 1.050 nan 8.190 nan 0.000 0.431 180 T N 0.120 114.730 114.554 0.094 0.000 2.916 180 T HA 0.605 4.816 4.350 -0.232 0.000 0.292 180 T C -0.326 174.463 174.700 0.148 0.000 1.055 180 T CA -0.755 61.399 62.100 0.090 0.000 1.009 180 T CB 2.137 71.028 68.868 0.039 0.000 1.118 180 T HN 0.632 nan 8.240 nan 0.000 0.497 181 E N 0.889 121.127 120.200 0.062 0.000 2.585 181 E HA 0.147 4.358 4.350 -0.232 0.000 0.252 181 E C -0.874 175.648 176.600 -0.130 0.000 0.981 181 E CA 0.397 56.794 56.400 -0.005 0.000 0.943 181 E CB 0.223 29.891 29.700 -0.053 0.000 0.923 181 E HN 0.635 nan 8.360 nan 0.000 0.486 182 D N 1.558 121.749 120.400 -0.348 0.000 2.622 182 D HA 0.167 4.667 4.640 -0.232 0.000 0.255 182 D C -0.932 174.967 176.300 -0.668 0.000 1.246 182 D CA -0.256 53.418 54.000 -0.544 0.000 0.795 182 D CB 0.684 41.157 40.800 -0.544 0.000 1.369 182 D HN 0.623 nan 8.370 nan 0.000 0.425 183 H N 1.493 120.414 119.070 -0.249 0.000 2.861 183 H HA -0.150 4.267 4.556 -0.231 0.000 0.289 183 H C 1.275 176.627 175.328 0.039 0.000 1.176 183 H CA 0.775 56.795 56.048 -0.048 0.000 1.146 183 H CB -0.996 28.773 29.762 0.011 0.000 1.330 183 H HN 0.415 nan 8.280 nan 0.000 0.379 184 M N 0.552 120.160 119.600 0.013 0.000 2.374 184 M HA -0.082 4.259 4.480 -0.232 0.000 0.264 184 M C 2.008 178.334 176.300 0.042 0.000 1.067 184 M CA 1.599 56.928 55.300 0.047 0.000 1.103 184 M CB -0.526 32.051 32.600 -0.037 0.000 1.402 184 M HN 0.352 nan 8.290 nan 0.000 0.444 185 D N -0.540 119.875 120.400 0.026 0.000 2.351 185 D HA -0.186 4.314 4.640 -0.232 0.000 0.216 185 D C 1.611 177.885 176.300 -0.044 0.000 0.968 185 D CA 0.897 54.896 54.000 -0.002 0.000 0.899 185 D CB -0.288 40.519 40.800 0.012 0.000 0.907 185 D HN 0.246 nan 8.370 nan 0.000 0.514 186 R N -1.079 119.383 120.500 -0.063 0.000 2.476 186 R HA 0.099 4.300 4.340 -0.232 0.000 0.276 186 R C -0.367 175.645 176.300 -0.480 0.000 0.941 186 R CA -0.125 55.796 56.100 -0.299 0.000 1.088 186 R CB 0.439 30.494 30.300 -0.409 0.000 1.216 186 R HN 0.198 nan 8.270 nan 0.000 0.533 187 Y N 1.103 121.473 120.300 0.117 0.000 2.748 187 Y HA 0.302 4.713 4.550 -0.233 0.000 0.359 187 Y C -1.636 174.322 175.900 0.097 0.000 1.030 187 Y CA -2.505 55.687 58.100 0.153 0.000 1.169 187 Y CB 1.449 40.024 38.460 0.192 0.000 1.127 187 Y HN -0.073 nan 8.280 nan 0.000 0.644 188 P HA -0.075 nan 4.420 nan 0.000 0.237 188 P C 0.413 177.575 177.300 -0.230 0.000 1.178 188 P CA 1.067 64.126 63.100 -0.069 0.000 0.766 188 P CB 0.060 31.660 31.700 -0.166 0.000 0.876 189 F N 0.165 120.189 119.950 0.123 0.000 2.668 189 F HA 0.410 4.798 4.527 -0.232 0.000 0.297 189 F C 1.822 177.684 175.800 0.103 0.000 1.124 189 F CA 0.491 58.550 58.000 0.099 0.000 1.353 189 F CB -0.402 38.654 39.000 0.093 0.000 0.992 189 F HN 0.039 nan 8.300 nan 0.000 0.524 190 G N 0.644 109.575 108.800 0.219 0.000 2.593 190 G HA2 -0.349 3.472 3.960 -0.232 0.000 0.237 190 G HA3 -0.349 3.472 3.960 -0.232 0.000 0.237 190 G C 0.571 175.568 174.900 0.161 0.000 1.312 190 G CA -0.043 45.147 45.100 0.150 0.000 0.896 190 G HN 0.253 nan 8.290 nan 0.000 0.574 191 L N 0.029 121.322 121.223 0.116 0.000 2.046 191 L HA 0.012 4.213 4.340 -0.232 0.000 0.208 191 L C 2.922 179.847 176.870 0.092 0.000 1.077 191 L CA 3.094 58.011 54.840 0.129 0.000 0.747 191 L CB -0.486 41.628 42.059 0.090 0.000 0.896 191 L HN 0.612 nan 8.230 nan 0.000 0.432 192 Q N -0.753 119.088 119.800 0.070 0.000 2.230 192 Q HA -0.213 3.988 4.340 -0.232 0.000 0.202 192 Q C 2.071 178.080 176.000 0.015 0.000 0.963 192 Q CA 1.347 57.168 55.803 0.030 0.000 0.866 192 Q CB -0.239 28.522 28.738 0.038 0.000 0.931 192 Q HN 0.711 nan 8.270 nan 0.000 0.452 193 Q N -0.440 119.403 119.800 0.070 0.000 2.083 193 Q HA -0.172 4.029 4.340 -0.232 0.000 0.198 193 Q C 1.878 177.782 176.000 -0.159 0.000 0.969 193 Q CA 0.854 56.699 55.803 0.070 0.000 0.838 193 Q CB -0.096 28.812 28.738 0.283 0.000 0.900 193 Q HN 0.316 nan 8.270 nan 0.000 0.436 194 Y N 1.594 121.564 120.300 -0.549 0.000 2.128 194 Y HA -0.276 4.135 4.550 -0.233 0.000 0.284 194 Y C 2.354 177.980 175.900 -0.457 0.000 1.154 194 Y CA 2.207 59.710 58.100 -0.995 0.000 1.149 194 Y CB -0.500 37.594 38.460 -0.610 0.000 0.976 194 Y HN 0.059 nan 8.280 nan 0.000 0.505 195 R N 0.342 120.617 120.500 -0.374 0.000 2.096 195 R HA -0.216 3.985 4.340 -0.232 0.000 0.240 195 R C 2.371 178.522 176.300 -0.249 0.000 1.139 195 R CA 1.659 57.547 56.100 -0.354 0.000 0.952 195 R CB -0.711 29.479 30.300 -0.183 0.000 0.854 195 R HN 0.455 nan 8.270 nan 0.000 0.436 196 A N 1.173 123.900 122.820 -0.155 0.000 1.917 196 A HA -0.053 4.128 4.320 -0.232 0.000 0.219 196 A C 1.433 178.963 177.584 -0.090 0.000 1.182 196 A CA 1.470 53.452 52.037 -0.090 0.000 0.633 196 A CB -0.842 18.134 19.000 -0.040 0.000 0.819 196 A HN 0.614 nan 8.150 nan 0.000 0.448 200 R N 0.771 121.211 120.500 -0.101 0.000 2.170 200 R HA -0.097 4.104 4.340 -0.232 0.000 0.242 200 R C 2.014 178.274 176.300 -0.068 0.000 1.145 200 R CA 1.766 57.836 56.100 -0.050 0.000 0.984 200 R CB -0.204 30.079 30.300 -0.028 0.000 0.869 200 R HN 0.363 nan 8.270 nan 0.000 0.455 201 I N 0.115 120.577 120.570 -0.180 0.000 2.454 201 I HA -0.270 3.761 4.170 -0.232 0.000 0.254 201 I C 1.033 177.107 176.117 -0.071 0.000 1.156 201 I CA 1.209 62.406 61.300 -0.173 0.000 1.433 201 I CB 0.123 37.954 38.000 -0.282 0.000 1.082 201 I HN 0.136 nan 8.210 nan 0.000 0.432 202 Y N 1.162 121.461 120.300 -0.002 0.000 2.544 202 Y HA 0.108 4.519 4.550 -0.232 0.000 0.286 202 Y C 0.836 176.739 175.900 0.007 0.000 1.141 202 Y CA -0.373 57.728 58.100 0.002 0.000 1.299 202 Y CB -0.608 37.850 38.460 -0.003 0.000 1.030 202 Y HN 0.156 nan 8.280 nan 0.000 0.543 203 E N 2.007 122.291 120.200 0.140 0.000 2.415 203 E HA -0.062 4.149 4.350 -0.232 0.000 0.260 203 E C 0.173 176.819 176.600 0.077 0.000 1.016 203 E CA 0.172 56.625 56.400 0.089 0.000 0.924 203 E CB -0.007 29.727 29.700 0.057 0.000 0.961 203 E HN 0.304 nan 8.360 nan 0.000 0.459 204 N N 0.064 118.803 118.700 0.066 0.000 2.753 204 N HA -0.207 4.394 4.740 -0.232 0.000 0.251 204 N C -0.503 175.045 175.510 0.063 0.000 1.097 204 N CA 1.034 54.117 53.050 0.054 0.000 0.786 204 N CB -1.284 37.230 38.487 0.046 0.000 1.137 204 N HN 0.553 nan 8.380 nan 0.000 0.566 205 A N 0.632 123.503 122.820 0.084 0.000 2.388 205 A HA 0.270 4.451 4.320 -0.232 0.000 0.257 205 A C 1.355 178.975 177.584 0.060 0.000 1.095 205 A CA -0.068 52.023 52.037 0.089 0.000 0.791 205 A CB 0.674 19.762 19.000 0.146 0.000 1.029 205 A HN 0.226 nan 8.150 nan 0.000 0.489 206 K N 0.716 121.148 120.400 0.053 0.000 2.062 206 K HA 0.064 4.244 4.320 -0.232 0.000 0.205 206 K C -0.175 176.443 176.600 0.030 0.000 1.051 206 K CA 1.102 57.412 56.287 0.038 0.000 0.941 206 K CB -0.040 32.483 32.500 0.038 0.000 0.719 206 K HN 0.487 nan 8.250 nan 0.000 0.440 207 V N 1.082 121.019 119.914 0.037 0.000 2.588 207 V HA 0.183 4.164 4.120 -0.232 0.000 0.304 207 V C -0.690 175.422 176.094 0.030 0.000 1.042 207 V CA -1.042 61.273 62.300 0.025 0.000 0.877 207 V CB 1.857 33.700 31.823 0.034 0.000 0.996 207 V HN 0.194 nan 8.190 nan 0.000 0.425 208 C N 4.404 123.684 119.300 -0.034 0.000 2.303 208 C HA 0.671 4.992 4.460 -0.232 0.000 0.326 208 C C 0.262 175.220 174.990 -0.053 0.000 1.285 208 C CA -0.756 58.195 59.018 -0.111 0.000 1.675 208 C CB 0.854 28.297 27.740 -0.495 0.000 2.289 208 C HN 0.626 nan 8.230 nan 0.000 0.512 209 V N 5.177 125.139 119.914 0.079 0.000 2.347 209 V HA 0.532 4.513 4.120 -0.232 0.000 0.280 209 V C 0.169 176.383 176.094 0.200 0.000 1.021 209 V CA -0.156 62.220 62.300 0.127 0.000 0.847 209 V CB 1.170 33.069 31.823 0.127 0.000 0.990 209 V HN 0.796 nan 8.190 nan 0.000 0.444 210 V N 2.170 122.137 119.914 0.088 0.000 2.919 210 V HA 0.695 4.676 4.120 -0.232 0.000 0.316 210 V C -0.208 175.714 176.094 -0.288 0.000 1.077 210 V CA -0.964 61.337 62.300 0.001 0.000 0.977 210 V CB 2.209 33.985 31.823 -0.078 0.000 1.039 210 V HN 0.671 nan 8.190 nan 0.000 0.441 211 N N 1.848 120.287 118.700 -0.435 0.000 2.420 211 N HA 0.462 5.062 4.740 -0.232 0.000 0.249 211 N C 0.844 176.088 175.510 -0.443 0.000 1.033 211 N CA 0.231 52.754 53.050 -0.878 0.000 0.944 211 N CB 1.489 39.653 38.487 -0.538 0.000 1.113 211 N HN 1.008 nan 8.380 nan 0.000 0.502 212 A N 3.164 125.738 122.820 -0.409 0.000 2.125 212 A HA -0.102 4.079 4.320 -0.232 0.000 0.219 212 A C 1.095 178.597 177.584 -0.136 0.000 1.156 212 A CA 1.163 53.086 52.037 -0.191 0.000 0.671 212 A CB 0.005 18.938 19.000 -0.112 0.000 0.794 212 A HN 0.692 nan 8.150 nan 0.000 0.459 213 D N -0.571 119.735 120.400 -0.155 0.000 2.339 213 D HA 0.060 4.561 4.640 -0.232 0.000 0.217 213 D C -0.438 175.824 176.300 -0.064 0.000 1.050 213 D CA 0.384 54.337 54.000 -0.078 0.000 0.856 213 D CB 0.360 41.138 40.800 -0.037 0.000 0.922 213 D HN 0.344 nan 8.370 nan 0.000 0.518 214 D N -0.050 120.297 120.400 -0.089 0.000 2.358 214 D HA 0.292 4.793 4.640 -0.232 0.000 0.253 214 D C 0.852 177.120 176.300 -0.054 0.000 1.288 214 D CA -0.568 53.398 54.000 -0.056 0.000 0.950 214 D CB 1.247 42.021 40.800 -0.044 0.000 1.197 214 D HN -0.122 nan 8.370 nan 0.000 0.550 215 A N 3.888 126.685 122.820 -0.038 0.000 1.978 215 A HA -0.124 4.056 4.320 -0.232 0.000 0.220 215 A C 2.102 179.674 177.584 -0.021 0.000 1.170 215 A CA 0.940 52.959 52.037 -0.031 0.000 0.636 215 A CB -0.354 18.632 19.000 -0.023 0.000 0.810 215 A HN 0.692 nan 8.150 nan 0.000 0.448 216 L N 0.035 121.245 121.223 -0.022 0.000 2.362 216 L HA -0.110 4.091 4.340 -0.232 0.000 0.219 216 L C 2.661 179.522 176.870 -0.014 0.000 1.134 216 L CA 1.569 56.394 54.840 -0.025 0.000 0.807 216 L CB -0.776 41.260 42.059 -0.038 0.000 0.927 216 L HN 0.677 nan 8.230 nan 0.000 0.447 217 T N -3.586 110.969 114.554 0.002 0.000 3.113 217 T HA 0.060 4.271 4.350 -0.232 0.000 0.256 217 T C 0.935 175.729 174.700 0.156 0.000 1.131 217 T CA -0.025 62.115 62.100 0.066 0.000 1.074 217 T CB -0.014 68.885 68.868 0.052 0.000 0.944 217 T HN -0.049 nan 8.240 nan 0.000 0.516 218 M N 2.221 121.858 119.600 0.062 0.000 2.235 218 M HA 0.402 4.743 4.480 -0.232 0.000 0.351 218 M C -2.566 173.777 176.300 0.071 0.000 1.178 218 M CA -2.839 52.476 55.300 0.025 0.000 1.143 218 M CB 0.172 32.759 32.600 -0.023 0.000 1.530 218 M HN -0.120 nan 8.290 nan 0.000 0.461 219 P HA 0.012 nan 4.420 nan 0.000 0.267 219 P C 1.052 178.368 177.300 0.027 0.000 1.201 219 P CA -0.220 62.920 63.100 0.066 0.000 0.775 219 P CB 0.578 32.271 31.700 -0.012 0.000 0.854 220 I N 1.831 122.420 120.570 0.032 0.000 2.179 220 I HA -0.187 3.844 4.170 -0.232 0.000 0.242 220 I C 1.982 178.101 176.117 0.003 0.000 1.088 220 I CA 1.710 63.018 61.300 0.013 0.000 1.357 220 I CB -0.987 37.020 38.000 0.012 0.000 1.051 220 I HN 0.445 nan 8.210 nan 0.000 0.409 221 R N 0.680 121.181 120.500 0.002 0.000 2.377 221 R HA 0.048 4.249 4.340 -0.232 0.000 0.207 221 R C 0.783 177.075 176.300 -0.014 0.000 1.075 221 R CA 0.588 56.685 56.100 -0.005 0.000 1.035 221 R CB -0.379 29.918 30.300 -0.005 0.000 0.857 221 R HN 0.561 nan 8.270 nan 0.000 0.475 222 G N -0.726 108.063 108.800 -0.019 0.000 2.699 222 G HA2 -0.096 3.725 3.960 -0.232 0.000 0.686 222 G HA3 -0.096 3.725 3.960 -0.232 0.000 0.686 222 G C -0.569 174.300 174.900 -0.050 0.000 1.301 222 G CA -0.739 44.343 45.100 -0.030 0.000 0.816 222 G HN 0.345 nan 8.290 nan 0.000 0.595 223 A N 0.672 123.456 122.820 -0.060 0.000 2.540 223 A HA 0.528 4.709 4.320 -0.232 0.000 0.239 223 A C 0.746 178.291 177.584 -0.065 0.000 1.061 223 A CA 1.572 53.559 52.037 -0.083 0.000 0.758 223 A CB 0.038 18.994 19.000 -0.073 0.000 0.991 223 A HN 1.847 nan 8.150 nan 0.000 0.502 224 D N -0.116 120.238 120.400 -0.077 0.000 2.784 224 D HA 0.254 4.755 4.640 -0.232 0.000 0.256 224 D C 0.815 177.089 176.300 -0.044 0.000 1.129 224 D CA -0.121 53.847 54.000 -0.053 0.000 1.102 224 D CB 0.064 40.833 40.800 -0.051 0.000 1.330 224 D HN 0.461 nan 8.370 nan 0.000 0.626 225 E N -0.964 119.218 120.200 -0.031 0.000 2.204 225 E HA -0.159 4.052 4.350 -0.232 0.000 0.195 225 E C 1.515 178.104 176.600 -0.018 0.000 0.990 225 E CA 0.823 57.212 56.400 -0.018 0.000 0.821 225 E CB 0.100 29.793 29.700 -0.012 0.000 0.750 225 E HN 0.310 nan 8.360 nan 0.000 0.477 226 R N -0.803 119.677 120.500 -0.032 0.000 2.297 226 R HA 0.144 4.345 4.340 -0.232 0.000 0.197 226 R C 0.172 176.445 176.300 -0.045 0.000 0.943 226 R CA -0.099 55.982 56.100 -0.031 0.000 1.038 226 R CB 0.233 30.510 30.300 -0.039 0.000 0.957 226 R HN 0.050 nan 8.270 nan 0.000 0.484 227 C N 1.972 121.235 119.300 -0.062 0.000 2.281 227 C HA 0.377 4.698 4.460 -0.232 0.000 0.336 227 C C 0.427 175.407 174.990 -0.017 0.000 1.217 227 C CA -0.944 58.025 59.018 -0.082 0.000 1.730 227 C CB 0.280 27.945 27.740 -0.126 0.000 2.338 227 C HN 0.076 nan 8.230 nan 0.000 0.521 228 V N 4.559 124.484 119.914 0.017 0.000 2.532 228 V HA 0.650 4.630 4.120 -0.232 0.000 0.295 228 V C 0.335 176.492 176.094 0.104 0.000 1.041 228 V CA -0.076 62.281 62.300 0.095 0.000 0.926 228 V CB 2.013 33.919 31.823 0.138 0.000 0.992 228 V HN 0.961 nan 8.190 nan 0.000 0.457 229 S N 3.994 119.786 115.700 0.154 0.000 2.568 229 S HA 0.881 5.212 4.470 -0.232 0.000 0.302 229 S C -0.884 173.871 174.600 0.258 0.000 1.082 229 S CA -0.667 57.597 58.200 0.106 0.000 1.009 229 S CB 1.868 65.075 63.200 0.011 0.000 1.069 229 S HN 0.715 nan 8.310 nan 0.000 0.500 230 F N -0.636 119.385 119.950 0.119 0.000 2.561 230 F HA 1.022 5.410 4.527 -0.232 0.000 0.321 230 F C 0.106 175.986 175.800 0.133 0.000 1.065 230 F CA -0.450 57.645 58.000 0.158 0.000 0.934 230 F CB 1.412 40.463 39.000 0.085 0.000 1.215 230 F HN 1.022 nan 8.300 nan 0.000 0.471 231 G N 0.858 109.815 108.800 0.261 0.000 2.488 231 G HA2 0.414 4.235 3.960 -0.232 0.000 0.301 231 G HA3 0.414 4.235 3.960 -0.232 0.000 0.301 231 G C -0.890 174.155 174.900 0.243 0.000 1.339 231 G CA -0.291 44.895 45.100 0.144 0.000 0.803 231 G HN 0.706 nan 8.290 nan 0.000 0.482 232 V N 0.432 120.447 119.914 0.168 0.000 2.283 232 V HA 0.012 3.993 4.120 -0.232 0.000 0.239 232 V C 1.931 178.124 176.094 0.164 0.000 1.035 232 V CA 1.671 64.075 62.300 0.172 0.000 1.018 232 V CB -0.253 31.643 31.823 0.122 0.000 0.658 232 V HN 0.633 nan 8.190 nan 0.000 0.459 233 N N -0.011 118.744 118.700 0.092 0.000 2.220 233 N HA 0.251 4.852 4.740 -0.232 0.000 0.195 233 N C 0.194 175.666 175.510 -0.063 0.000 1.123 233 N CA 0.255 53.326 53.050 0.036 0.000 0.874 233 N CB 0.798 39.298 38.487 0.022 0.000 0.995 233 N HN 0.583 nan 8.380 nan 0.000 0.498 234 M N -2.469 117.113 119.600 -0.029 0.000 2.622 234 M HA 0.716 5.057 4.480 -0.232 0.000 0.276 234 M C -0.528 175.788 176.300 0.028 0.000 1.265 234 M CA -0.750 54.496 55.300 -0.089 0.000 0.850 234 M CB 2.657 35.219 32.600 -0.063 0.000 1.720 234 M HN -0.075 nan 8.290 nan 0.000 0.465 235 G N 0.673 109.500 108.800 0.044 0.000 2.406 235 G HA2 -0.026 3.795 3.960 -0.232 0.000 0.680 235 G HA3 -0.026 3.795 3.960 -0.232 0.000 0.680 235 G C -0.787 174.278 174.900 0.275 0.000 1.338 235 G CA -0.239 44.951 45.100 0.150 0.000 0.941 235 G HN 0.834 nan 8.290 nan 0.000 0.633 236 D N -0.707 119.842 120.400 0.249 0.000 2.144 236 D HA -0.040 4.460 4.640 -0.232 0.000 0.199 236 D C 0.353 176.718 176.300 0.107 0.000 0.984 236 D CA 1.766 55.886 54.000 0.199 0.000 0.834 236 D CB 0.046 40.980 40.800 0.224 0.000 0.955 236 D HN 0.333 nan 8.370 nan 0.000 0.465 237 Y N 0.644 121.049 120.300 0.175 0.000 2.328 237 Y HA 0.287 4.698 4.550 -0.231 0.000 0.337 237 Y C 0.792 176.801 175.900 0.180 0.000 0.966 237 Y CA -0.744 57.419 58.100 0.104 0.000 1.136 237 Y CB 1.038 39.582 38.460 0.140 0.000 1.170 237 Y HN 0.012 nan 8.280 nan 0.000 0.470 238 H N 1.402 120.604 119.070 0.220 0.000 2.933 238 H HA 0.627 5.043 4.556 -0.232 0.000 0.310 238 H C -1.840 173.586 175.328 0.163 0.000 1.351 238 H CA -1.231 54.928 56.048 0.186 0.000 1.137 238 H CB 1.102 30.938 29.762 0.124 0.000 1.853 238 H HN 0.541 nan 8.280 nan 0.000 0.539 239 L N 1.076 122.493 121.223 0.324 0.000 2.322 239 L HA 0.357 4.558 4.340 -0.232 0.000 0.279 239 L C -0.234 176.819 176.870 0.306 0.000 1.036 239 L CA -0.798 54.190 54.840 0.248 0.000 0.807 239 L CB 1.356 43.545 42.059 0.217 0.000 1.226 239 L HN 0.532 nan 8.230 nan 0.000 0.433 240 N N 0.516 119.378 118.700 0.270 0.000 2.491 240 N HA 0.275 4.876 4.740 -0.232 0.000 0.274 240 N C -1.218 174.479 175.510 0.310 0.000 1.023 240 N CA -0.436 52.768 53.050 0.257 0.000 0.902 240 N CB 0.787 39.380 38.487 0.177 0.000 1.267 240 N HN 0.506 nan 8.380 nan 0.000 0.503 241 H N 1.599 120.760 119.070 0.151 0.000 2.529 241 H HA 0.521 4.937 4.556 -0.232 0.000 0.348 241 H C -0.226 175.172 175.328 0.116 0.000 1.152 241 H CA -0.100 56.029 56.048 0.135 0.000 1.202 241 H CB 1.128 30.954 29.762 0.106 0.000 1.562 241 H HN 0.505 nan 8.280 nan 0.000 0.515 242 Q N 1.989 121.571 119.800 -0.364 0.000 3.074 242 Q HA 0.187 4.388 4.340 -0.232 0.000 0.208 242 Q C 1.076 176.901 176.000 -0.290 0.000 1.163 242 Q CA -0.622 55.062 55.803 -0.198 0.000 0.358 242 Q CB 0.485 29.206 28.738 -0.028 0.000 5.680 242 Q HN 0.682 nan 8.270 nan 0.000 0.297 243 Q N 0.277 119.980 119.800 -0.162 0.000 1.858 243 Q HA 0.030 4.231 4.340 -0.232 0.000 0.224 243 Q C 1.004 176.912 176.000 -0.153 0.000 0.980 243 Q CA 1.426 57.157 55.803 -0.119 0.000 0.868 243 Q CB -0.207 28.503 28.738 -0.047 0.000 0.920 243 Q HN 0.631 nan 8.270 nan 0.000 0.427 244 G N 0.955 109.702 108.800 -0.088 0.000 4.547 244 G HA2 0.278 4.099 3.960 -0.232 0.000 0.301 244 G HA3 0.278 4.099 3.960 -0.232 0.000 0.301 244 G C -0.910 173.990 174.900 -0.001 0.000 1.240 244 G CA -0.284 44.801 45.100 -0.025 0.000 0.970 244 G HN 0.339 nan 8.290 nan 0.000 0.574 245 E N -1.106 119.061 120.200 -0.054 0.000 2.392 245 E HA 0.657 4.868 4.350 -0.232 0.000 0.279 245 E C -1.517 175.146 176.600 0.105 0.000 0.964 245 E CA -0.862 55.537 56.400 -0.002 0.000 0.777 245 E CB 1.647 31.326 29.700 -0.035 0.000 1.249 245 E HN -0.095 nan 8.360 nan 0.000 0.449 246 T N 1.515 116.074 114.554 0.008 0.000 2.861 246 T HA 0.455 4.666 4.350 -0.232 0.000 0.287 246 T C -1.498 173.094 174.700 -0.179 0.000 1.003 246 T CA -0.580 61.554 62.100 0.057 0.000 0.977 246 T CB 0.549 69.392 68.868 -0.041 0.000 0.996 246 T HN 0.398 nan 8.240 nan 0.000 0.448 247 W N 2.183 123.449 121.300 -0.057 0.000 2.689 247 W HA 0.637 5.158 4.660 -0.232 0.000 0.340 247 W C -0.614 175.859 176.519 -0.076 0.000 1.060 247 W CA -1.016 56.282 57.345 -0.078 0.000 1.218 247 W CB 0.967 30.401 29.460 -0.045 0.000 1.410 247 W HN 0.365 nan 8.180 nan 0.000 0.528 248 L N 3.943 125.255 121.223 0.149 0.000 2.331 248 L HA 0.516 4.717 4.340 -0.232 0.000 0.278 248 L C 0.473 177.392 176.870 0.082 0.000 1.106 248 L CA -0.416 54.481 54.840 0.096 0.000 0.824 248 L CB 0.309 42.410 42.059 0.070 0.000 1.142 248 L HN 0.378 nan 8.230 nan 0.000 0.443 249 R N 2.374 122.828 120.500 -0.076 0.000 2.744 249 R HA 0.672 4.873 4.340 -0.232 0.000 0.279 249 R C -1.417 174.653 176.300 -0.383 0.000 0.977 249 R CA -0.842 55.115 56.100 -0.238 0.000 0.906 249 R CB 2.834 32.903 30.300 -0.385 0.000 1.197 249 R HN 0.312 nan 8.270 nan 0.000 0.463 250 V N 3.031 122.742 119.914 -0.338 0.000 2.407 250 V HA 0.217 4.198 4.120 -0.232 0.000 0.291 250 V C 0.057 175.973 176.094 -0.298 0.000 1.018 250 V CA -0.974 61.039 62.300 -0.478 0.000 0.842 250 V CB 1.296 32.792 31.823 -0.544 0.000 0.996 250 V HN 0.749 nan 8.190 nan 0.000 0.426 251 K N 4.034 124.310 120.400 -0.208 0.000 3.278 251 K HA -0.268 3.913 4.320 -0.232 0.000 0.270 251 K C 1.205 177.801 176.600 -0.008 0.000 0.955 251 K CA 0.682 56.944 56.287 -0.042 0.000 0.723 251 K CB -1.388 31.068 32.500 -0.074 0.000 1.382 251 K HN 1.541 nan 8.250 nan 0.000 0.461 252 G N 0.058 108.889 108.800 0.051 0.000 2.268 252 G HA2 -0.368 3.453 3.960 -0.232 0.000 0.240 252 G HA3 -0.368 3.453 3.960 -0.232 0.000 0.240 252 G C -0.070 174.800 174.900 -0.050 0.000 1.010 252 G CA 0.442 45.563 45.100 0.034 0.000 0.618 252 G HN 0.537 nan 8.290 nan 0.000 0.516 253 E N 1.417 121.562 120.200 -0.093 0.000 2.200 253 E HA 0.485 4.696 4.350 -0.232 0.000 0.283 253 E C 0.229 176.758 176.600 -0.119 0.000 1.015 253 E CA -0.691 55.645 56.400 -0.105 0.000 0.819 253 E CB 0.358 30.004 29.700 -0.089 0.000 1.081 253 E HN 0.306 nan 8.360 nan 0.000 0.397 254 K N 2.765 123.075 120.400 -0.150 0.000 2.451 254 K HA 0.016 4.197 4.320 -0.232 0.000 0.280 254 K C 0.757 177.377 176.600 0.033 0.000 1.020 254 K CA 0.049 56.270 56.287 -0.109 0.000 1.008 254 K CB 0.980 33.222 32.500 -0.430 0.000 0.917 254 K HN 0.482 nan 8.250 nan 0.000 0.478 255 V N 1.260 121.255 119.914 0.136 0.000 3.473 255 V HA 0.316 4.297 4.120 -0.232 0.000 0.253 255 V C -0.247 175.956 176.094 0.182 0.000 1.340 255 V CA -0.125 62.252 62.300 0.127 0.000 1.103 255 V CB 0.247 32.106 31.823 0.059 0.000 0.881 255 V HN 0.495 nan 8.190 nan 0.000 0.451 256 L N 1.853 123.227 121.223 0.251 0.000 2.588 256 L HA 0.587 4.788 4.340 -0.232 0.000 0.263 256 L C -1.260 175.522 176.870 -0.146 0.000 0.935 256 L CA -0.242 54.642 54.840 0.074 0.000 0.891 256 L CB 1.988 44.049 42.059 0.002 0.000 1.318 256 L HN 0.225 nan 8.230 nan 0.000 0.409 257 N N 3.011 121.323 118.700 -0.648 0.000 2.422 257 N HA 0.148 4.749 4.740 -0.232 0.000 0.264 257 N C 0.997 176.144 175.510 -0.605 0.000 1.063 257 N CA 0.175 52.504 53.050 -1.203 0.000 0.959 257 N CB 1.763 39.366 38.487 -1.474 0.000 1.087 257 N HN 0.613 nan 8.380 nan 0.000 0.483 258 V N 2.747 122.322 119.914 -0.564 0.000 3.383 258 V HA -0.117 3.863 4.120 -0.232 0.000 0.272 258 V C 1.915 177.844 176.094 -0.276 0.000 1.181 258 V CA 1.412 63.449 62.300 -0.438 0.000 1.171 258 V CB -0.915 30.403 31.823 -0.842 0.000 0.800 258 V HN 0.761 nan 8.190 nan 0.000 0.515 259 K N 0.244 120.474 120.400 -0.284 0.000 2.283 259 K HA -0.097 4.084 4.320 -0.232 0.000 0.202 259 K C 1.564 178.091 176.600 -0.121 0.000 1.048 259 K CA 1.506 57.692 56.287 -0.167 0.000 0.948 259 K CB -0.225 32.174 32.500 -0.169 0.000 0.742 259 K HN 0.464 nan 8.250 nan 0.000 0.458 260 E N 0.739 120.851 120.200 -0.147 0.000 2.371 260 E HA 0.078 4.289 4.350 -0.232 0.000 0.194 260 E C 0.601 177.173 176.600 -0.046 0.000 1.012 260 E CA 0.420 56.766 56.400 -0.090 0.000 0.860 260 E CB -0.024 29.617 29.700 -0.097 0.000 0.811 260 E HN 0.451 nan 8.360 nan 0.000 0.502 261 M N 0.811 120.387 119.600 -0.039 0.000 2.241 261 M HA 0.081 4.422 4.480 -0.232 0.000 0.335 261 M C 1.297 177.612 176.300 0.025 0.000 1.122 261 M CA -0.140 55.173 55.300 0.021 0.000 1.164 261 M CB 0.825 33.468 32.600 0.072 0.000 1.459 261 M HN -0.333 nan 8.290 nan 0.000 0.461 262 K N 1.615 122.030 120.400 0.024 0.000 2.211 262 K HA 0.259 4.439 4.320 -0.232 0.000 0.201 262 K C 0.537 177.132 176.600 -0.008 0.000 1.052 262 K CA 0.666 56.949 56.287 -0.006 0.000 0.973 262 K CB -0.237 32.238 32.500 -0.041 0.000 0.766 262 K HN 0.594 nan 8.250 nan 0.000 0.466 263 L N 2.041 123.269 121.223 0.008 0.000 2.452 263 L HA 0.044 4.245 4.340 -0.232 0.000 0.267 263 L C 0.797 177.674 176.870 0.012 0.000 1.188 263 L CA -0.155 54.677 54.840 -0.013 0.000 0.821 263 L CB 0.643 42.707 42.059 0.008 0.000 1.102 263 L HN 0.114 nan 8.230 nan 0.000 0.470 264 S N 0.071 115.697 115.700 -0.123 0.000 2.697 264 S HA 0.923 5.254 4.470 -0.232 0.000 0.289 264 S C -0.310 173.938 174.600 -0.586 0.000 1.149 264 S CA -0.225 57.856 58.200 -0.198 0.000 0.850 264 S CB 1.995 65.167 63.200 -0.046 0.000 1.151 264 S HN 1.262 nan 8.310 nan 0.000 0.491 265 G N 0.399 108.751 108.800 -0.747 0.000 2.785 265 G HA2 -0.120 3.701 3.960 -0.232 0.000 0.686 265 G HA3 -0.120 3.701 3.960 -0.232 0.000 0.686 265 G C 0.123 174.368 174.900 -1.092 0.000 1.155 265 G CA 0.103 44.761 45.100 -0.738 0.000 0.760 265 G HN 0.985 nan 8.290 nan 0.000 0.624 266 Q N 0.470 119.959 119.800 -0.518 0.000 2.112 266 Q HA -0.280 3.920 4.340 -0.232 0.000 0.206 266 Q C 2.344 178.229 176.000 -0.193 0.000 0.987 266 Q CA 2.980 58.645 55.803 -0.231 0.000 0.858 266 Q CB -0.172 28.554 28.738 -0.019 0.000 0.905 266 Q HN 1.082 nan 8.270 nan 0.000 0.420 267 H N -1.035 117.925 119.070 -0.184 0.000 2.423 267 H HA 0.029 4.446 4.556 -0.232 0.000 0.297 267 H C 1.602 176.864 175.328 -0.110 0.000 1.075 267 H CA 1.444 57.432 56.048 -0.099 0.000 1.342 267 H CB -0.255 29.451 29.762 -0.093 0.000 1.395 267 H HN 0.234 nan 8.280 nan 0.000 0.530 268 N N 0.250 118.527 118.700 -0.705 0.000 2.244 268 N HA -0.129 4.472 4.740 -0.232 0.000 0.183 268 N C 1.116 176.547 175.510 -0.132 0.000 1.016 268 N CA 1.053 53.862 53.050 -0.401 0.000 0.866 268 N CB -0.236 37.962 38.487 -0.482 0.000 0.980 268 N HN 0.431 nan 8.380 nan 0.000 0.430 269 Y N 1.222 121.463 120.300 -0.097 0.000 2.200 269 Y HA -0.094 4.316 4.550 -0.232 0.000 0.290 269 Y C 2.763 178.662 175.900 -0.002 0.000 1.137 269 Y CA 1.185 59.265 58.100 -0.033 0.000 1.163 269 Y CB -1.467 36.985 38.460 -0.013 0.000 0.988 269 Y HN 0.159 nan 8.280 nan 0.000 0.518 270 T N -2.202 112.445 114.554 0.156 0.000 2.904 270 T HA -0.123 4.088 4.350 -0.232 0.000 0.267 270 T C 1.714 176.348 174.700 -0.109 0.000 1.059 270 T CA 1.244 63.423 62.100 0.132 0.000 1.137 270 T CB -0.435 68.611 68.868 0.295 0.000 0.879 270 T HN 0.162 nan 8.240 nan 0.000 0.467 271 N N 2.462 121.116 118.700 -0.076 0.000 2.069 271 N HA -0.006 4.595 4.740 -0.232 0.000 0.191 271 N C 2.265 177.681 175.510 -0.157 0.000 1.031 271 N CA 1.707 54.673 53.050 -0.141 0.000 0.852 271 N CB -0.935 37.526 38.487 -0.045 0.000 1.018 271 N HN 0.626 nan 8.380 nan 0.000 0.423 272 A N 1.207 123.996 122.820 -0.051 0.000 1.908 272 A HA -0.086 4.095 4.320 -0.232 0.000 0.218 272 A C 2.416 179.958 177.584 -0.069 0.000 1.181 272 A CA 1.018 53.040 52.037 -0.024 0.000 0.627 272 A CB -0.774 18.267 19.000 0.069 0.000 0.818 272 A HN 0.236 nan 8.150 nan 0.000 0.445 273 L N -0.890 120.293 121.223 -0.067 0.000 2.017 273 L HA -0.217 3.984 4.340 -0.232 0.000 0.208 273 L C 3.149 179.823 176.870 -0.327 0.000 1.073 273 L CA 1.195 56.001 54.840 -0.057 0.000 0.745 273 L CB -0.675 41.443 42.059 0.097 0.000 0.894 273 L HN 0.451 nan 8.230 nan 0.000 0.432 274 A N 0.063 122.496 122.820 -0.646 0.000 1.902 274 A HA -0.195 3.986 4.320 -0.232 0.000 0.217 274 A C 2.532 179.868 177.584 -0.414 0.000 1.181 274 A CA 1.858 53.419 52.037 -0.792 0.000 0.623 274 A CB -0.760 17.579 19.000 -1.102 0.000 0.818 274 A HN 0.419 nan 8.150 nan 0.000 0.443 275 A N -0.715 121.923 122.820 -0.303 0.000 1.902 275 A HA -0.051 4.130 4.320 -0.232 0.000 0.217 275 A C 2.147 179.630 177.584 -0.168 0.000 1.181 275 A CA 1.739 53.657 52.037 -0.198 0.000 0.623 275 A CB -0.602 18.301 19.000 -0.162 0.000 0.818 275 A HN 0.621 nan 8.150 nan 0.000 0.443 276 L N -0.399 120.729 121.223 -0.158 0.000 2.046 276 L HA -0.049 4.151 4.340 -0.232 0.000 0.208 276 L C 2.720 179.479 176.870 -0.184 0.000 1.077 276 L CA 1.993 56.783 54.840 -0.083 0.000 0.747 276 L CB -0.597 41.497 42.059 0.059 0.000 0.896 276 L HN 0.349 nan 8.230 nan 0.000 0.432 277 A N -0.662 121.824 122.820 -0.556 0.000 1.902 277 A HA -0.162 4.019 4.320 -0.232 0.000 0.217 277 A C 2.217 179.649 177.584 -0.255 0.000 1.181 277 A CA 1.931 53.518 52.037 -0.749 0.000 0.623 277 A CB -0.817 17.569 19.000 -1.023 0.000 0.818 277 A HN 0.484 nan 8.150 nan 0.000 0.443 278 L N -0.817 120.290 121.223 -0.192 0.000 2.027 278 L HA -0.165 4.036 4.340 -0.232 0.000 0.206 278 L C 3.126 179.966 176.870 -0.050 0.000 1.074 278 L CA 1.084 55.871 54.840 -0.088 0.000 0.745 278 L CB -0.668 41.342 42.059 -0.081 0.000 0.898 278 L HN 0.411 nan 8.230 nan 0.000 0.433 279 A N 0.101 122.887 122.820 -0.057 0.000 1.883 279 A HA -0.265 3.916 4.320 -0.232 0.000 0.217 279 A C 1.955 179.541 177.584 0.004 0.000 1.186 279 A CA 2.202 54.224 52.037 -0.025 0.000 0.624 279 A CB -0.663 18.321 19.000 -0.027 0.000 0.822 279 A HN 0.378 nan 8.150 nan 0.000 0.444 280 D N 0.015 120.429 120.400 0.023 0.000 2.104 280 D HA -0.099 4.402 4.640 -0.232 0.000 0.194 280 D C 2.238 178.570 176.300 0.053 0.000 0.994 280 D CA 1.753 55.793 54.000 0.067 0.000 0.830 280 D CB -0.567 40.328 40.800 0.158 0.000 0.959 280 D HN 0.431 nan 8.370 nan 0.000 0.452 281 A N 0.766 123.610 122.820 0.039 0.000 1.972 281 A HA -0.030 4.151 4.320 -0.232 0.000 0.219 281 A C 2.176 179.778 177.584 0.031 0.000 1.169 281 A CA 1.956 54.015 52.037 0.038 0.000 0.635 281 A CB -0.514 18.503 19.000 0.029 0.000 0.810 281 A HN 0.237 nan 8.150 nan 0.000 0.446 282 A N -1.842 120.991 122.820 0.022 0.000 2.235 282 A HA 0.397 4.578 4.320 -0.232 0.000 0.208 282 A C 1.797 179.392 177.584 0.019 0.000 1.172 282 A CA 1.219 53.269 52.037 0.021 0.000 0.786 282 A CB -0.928 18.080 19.000 0.014 0.000 0.804 282 A HN 1.890 nan 8.150 nan 0.000 0.479 283 G N -1.261 107.552 108.800 0.022 0.000 2.136 283 G HA2 -0.208 3.613 3.960 -0.232 0.000 0.242 283 G HA3 -0.208 3.613 3.960 -0.232 0.000 0.242 283 G C 0.061 174.970 174.900 0.016 0.000 0.989 283 G CA 0.230 45.343 45.100 0.021 0.000 0.682 283 G HN 0.435 nan 8.290 nan 0.000 0.522 284 L N 0.895 122.126 121.223 0.014 0.000 2.397 284 L HA 0.373 4.574 4.340 -0.232 0.000 0.271 284 L C -1.571 175.308 176.870 0.016 0.000 1.148 284 L CA -1.935 52.911 54.840 0.009 0.000 0.825 284 L CB 0.514 42.575 42.059 0.003 0.000 1.117 284 L HN -0.084 nan 8.230 nan 0.000 0.456 285 P HA 0.064 nan 4.420 nan 0.000 0.267 285 P C 0.049 177.362 177.300 0.021 0.000 1.205 285 P CA -0.343 62.767 63.100 0.017 0.000 0.765 285 P CB 0.725 32.432 31.700 0.012 0.000 0.828 286 R N 5.020 125.536 120.500 0.028 0.000 2.096 286 R HA -0.204 3.997 4.340 -0.232 0.000 0.240 286 R C 1.900 178.218 176.300 0.030 0.000 1.139 286 R CA 2.424 58.545 56.100 0.035 0.000 0.952 286 R CB -1.415 28.908 30.300 0.038 0.000 0.854 286 R HN 0.509 nan 8.270 nan 0.000 0.436 287 A N -0.203 122.631 122.820 0.024 0.000 1.883 287 A HA -0.195 3.986 4.320 -0.232 0.000 0.217 287 A C 2.229 179.826 177.584 0.020 0.000 1.186 287 A CA 2.279 54.330 52.037 0.023 0.000 0.624 287 A CB -1.033 17.979 19.000 0.019 0.000 0.822 287 A HN 0.617 nan 8.150 nan 0.000 0.444 288 S N -0.427 115.283 115.700 0.017 0.000 2.402 288 S HA -0.098 4.233 4.470 -0.232 0.000 0.229 288 S C 1.991 176.599 174.600 0.013 0.000 1.021 288 S CA 1.401 59.609 58.200 0.013 0.000 0.974 288 S CB -0.556 62.650 63.200 0.009 0.000 0.800 288 S HN 0.449 nan 8.310 nan 0.000 0.484 289 S N 2.461 118.170 115.700 0.013 0.000 2.356 289 S HA 0.097 4.428 4.470 -0.232 0.000 0.223 289 S C 1.809 176.419 174.600 0.016 0.000 1.032 289 S CA 1.318 59.524 58.200 0.010 0.000 1.005 289 S CB -0.594 62.615 63.200 0.014 0.000 0.867 289 S HN 0.456 nan 8.310 nan 0.000 0.449 290 L N 1.214 122.452 121.223 0.025 0.000 2.083 290 L HA -0.117 4.083 4.340 -0.232 0.000 0.209 290 L C 2.461 179.345 176.870 0.025 0.000 1.083 290 L CA 1.166 56.023 54.840 0.028 0.000 0.752 290 L CB -0.491 41.589 42.059 0.034 0.000 0.899 290 L HN 0.231 nan 8.230 nan 0.000 0.433 291 K N 0.243 120.657 120.400 0.023 0.000 2.063 291 K HA -0.177 4.003 4.320 -0.232 0.000 0.208 291 K C 2.278 178.898 176.600 0.033 0.000 1.048 291 K CA 1.443 57.744 56.287 0.024 0.000 0.928 291 K CB -0.308 32.205 32.500 0.021 0.000 0.713 291 K HN 0.303 nan 8.250 nan 0.000 0.442 292 A N 1.586 124.424 122.820 0.030 0.000 1.940 292 A HA -0.159 4.022 4.320 -0.232 0.000 0.219 292 A C 2.115 179.742 177.584 0.071 0.000 1.176 292 A CA 1.313 53.374 52.037 0.039 0.000 0.631 292 A CB -0.680 18.323 19.000 0.005 0.000 0.814 292 A HN 0.190 nan 8.150 nan 0.000 0.446 293 L N -0.112 121.143 121.223 0.054 0.000 2.127 293 L HA -0.167 4.034 4.340 -0.232 0.000 0.211 293 L C 2.874 179.799 176.870 0.091 0.000 1.089 293 L CA 1.776 56.662 54.840 0.078 0.000 0.757 293 L CB -0.679 41.408 42.059 0.047 0.000 0.899 293 L HN 0.701 nan 8.230 nan 0.000 0.434 294 T N -5.297 109.294 114.554 0.060 0.000 3.043 294 T HA -0.071 4.140 4.350 -0.232 0.000 0.263 294 T C 1.696 176.428 174.700 0.053 0.000 1.094 294 T CA 0.990 63.114 62.100 0.042 0.000 1.127 294 T CB -0.263 68.614 68.868 0.016 0.000 0.905 294 T HN 0.419 nan 8.240 nan 0.000 0.490 295 T N -1.490 113.113 114.554 0.082 0.000 3.037 295 T HA 0.285 4.496 4.350 -0.232 0.000 0.252 295 T C 0.356 175.129 174.700 0.123 0.000 1.073 295 T CA -0.613 61.536 62.100 0.082 0.000 1.091 295 T CB -0.652 68.261 68.868 0.075 0.000 0.935 295 T HN 0.260 nan 8.240 nan 0.000 0.488 296 F N 4.614 124.567 119.950 0.005 0.000 2.541 296 F HA 0.338 4.726 4.527 -0.231 0.000 0.378 296 F C 1.485 177.292 175.800 0.010 0.000 1.068 296 F CA -0.412 57.593 58.000 0.008 0.000 1.199 296 F CB 1.018 40.022 39.000 0.006 0.000 1.091 296 F HN 0.190 nan 8.300 nan 0.000 0.555 297 T N 2.165 116.319 114.554 -0.667 0.000 3.044 297 T HA 0.525 4.736 4.350 -0.232 0.000 0.250 297 T C 0.797 175.059 174.700 -0.731 0.000 1.081 297 T CA 0.226 62.007 62.100 -0.532 0.000 1.040 297 T CB -0.637 68.069 68.868 -0.270 0.000 0.962 297 T HN 1.339 nan 8.240 nan 0.000 0.506 298 G N 0.693 108.584 108.800 -1.515 0.000 2.497 298 G HA2 0.122 3.943 3.960 -0.232 0.000 0.686 298 G HA3 0.122 3.943 3.960 -0.232 0.000 0.686 298 G C -1.241 173.452 174.900 -0.344 0.000 1.288 298 G CA -0.944 43.670 45.100 -0.811 0.000 0.899 298 G HN 0.455 nan 8.290 nan 0.000 0.608 299 L N 1.620 122.853 121.223 0.018 0.000 2.360 299 L HA 0.559 4.760 4.340 -0.232 0.000 0.271 299 L C -1.465 175.436 176.870 0.052 0.000 1.057 299 L CA -2.039 52.876 54.840 0.124 0.000 0.803 299 L CB 1.738 43.937 42.059 0.235 0.000 1.207 299 L HN 0.468 nan 8.230 nan 0.000 0.445 300 P HA 0.014 nan 4.420 nan 0.000 0.269 300 P C -0.433 176.816 177.300 -0.086 0.000 1.215 300 P CA 0.277 63.268 63.100 -0.181 0.000 0.780 300 P CB 0.287 31.792 31.700 -0.325 0.000 0.898 301 H N -2.423 116.725 119.070 0.129 0.000 3.641 301 H HA -0.168 4.249 4.556 -0.232 0.000 0.193 301 H C 0.340 175.725 175.328 0.095 0.000 1.013 301 H CA 0.898 57.035 56.048 0.148 0.000 1.212 301 H CB -1.337 28.621 29.762 0.326 0.000 1.089 301 H HN 0.369 nan 8.280 nan 0.000 0.339 302 R N 0.306 120.900 120.500 0.156 0.000 2.287 302 R HA 0.287 4.488 4.340 -0.232 0.000 0.316 302 R C -0.522 175.895 176.300 0.196 0.000 1.050 302 R CA -1.060 55.128 56.100 0.147 0.000 0.983 302 R CB -1.066 29.318 30.300 0.140 0.000 1.140 302 R HN 0.168 nan 8.270 nan 0.000 0.528 303 F N 1.488 121.449 119.950 0.018 0.000 2.861 303 F HA -0.305 4.082 4.527 -0.232 0.000 0.230 303 F C -0.092 175.721 175.800 0.021 0.000 1.020 303 F CA 1.305 59.313 58.000 0.015 0.000 0.852 303 F CB -0.111 38.903 39.000 0.024 0.000 0.724 303 F HN 0.631 nan 8.300 nan 0.000 0.843 304 E N 1.140 121.333 120.200 -0.011 0.000 2.167 304 E HA 0.390 4.600 4.350 -0.232 0.000 0.284 304 E C -0.486 176.101 176.600 -0.022 0.000 1.016 304 E CA -0.659 55.740 56.400 -0.000 0.000 0.817 304 E CB 1.070 30.761 29.700 -0.015 0.000 1.080 304 E HN 0.127 nan 8.360 nan 0.000 0.397 305 V N 6.547 126.465 119.914 0.006 0.000 2.397 305 V HA -0.028 3.953 4.120 -0.232 0.000 0.262 305 V C 1.309 177.434 176.094 0.053 0.000 1.047 305 V CA 0.087 62.408 62.300 0.035 0.000 1.003 305 V CB 0.513 32.367 31.823 0.052 0.000 1.037 305 V HN 0.707 nan 8.190 nan 0.000 0.480 306 V N 3.376 123.349 119.914 0.098 0.000 3.307 306 V HA 0.393 4.374 4.120 -0.232 0.000 0.253 306 V C 0.269 176.366 176.094 0.005 0.000 1.149 306 V CA 0.553 62.885 62.300 0.052 0.000 1.112 306 V CB 0.401 32.270 31.823 0.078 0.000 0.777 306 V HN 0.528 nan 8.190 nan 0.000 0.464 307 L N 0.952 122.217 121.223 0.070 0.000 2.505 307 L HA 0.644 4.845 4.340 -0.232 0.000 0.266 307 L C -1.056 175.942 176.870 0.213 0.000 0.954 307 L CA -0.496 54.373 54.840 0.048 0.000 0.852 307 L CB 2.027 43.983 42.059 -0.172 0.000 1.282 307 L HN 0.343 nan 8.230 nan 0.000 0.403 308 E N 4.566 124.866 120.200 0.167 0.000 2.207 308 E HA 0.399 4.610 4.350 -0.232 0.000 0.250 308 E C -1.662 175.079 176.600 0.234 0.000 0.890 308 E CA -0.396 56.122 56.400 0.196 0.000 0.749 308 E CB 0.599 30.375 29.700 0.128 0.000 1.193 308 E HN 0.725 nan 8.360 nan 0.000 0.423 309 H N 4.193 123.339 119.070 0.127 0.000 3.038 309 H HA 0.180 4.597 4.556 -0.232 0.000 0.362 309 H C -0.469 174.917 175.328 0.097 0.000 1.167 309 H CA -0.555 55.541 56.048 0.080 0.000 1.197 309 H CB 1.079 30.858 29.762 0.028 0.000 1.840 309 H HN 0.608 nan 8.280 nan 0.000 0.540 310 N N 2.272 120.713 118.700 -0.431 0.000 2.725 310 N HA -0.184 4.417 4.740 -0.232 0.000 0.249 310 N C 0.973 176.448 175.510 -0.059 0.000 1.103 310 N CA 1.713 54.610 53.050 -0.255 0.000 0.707 310 N CB -1.434 36.916 38.487 -0.227 0.000 1.043 310 N HN 1.028 nan 8.380 nan 0.000 0.553 311 G N -2.835 105.951 108.800 -0.023 0.000 2.162 311 G HA2 -0.301 3.519 3.960 -0.232 0.000 0.260 311 G HA3 -0.301 3.519 3.960 -0.232 0.000 0.260 311 G C -0.054 174.857 174.900 0.018 0.000 0.976 311 G CA 0.414 45.519 45.100 0.009 0.000 0.655 311 G HN 0.535 nan 8.290 nan 0.000 0.533 312 V N 0.614 120.555 119.914 0.044 0.000 2.459 312 V HA 0.616 4.596 4.120 -0.232 0.000 0.295 312 V C 0.548 176.668 176.094 0.044 0.000 1.029 312 V CA -0.927 61.366 62.300 -0.012 0.000 0.874 312 V CB 1.668 33.456 31.823 -0.059 0.000 0.985 312 V HN 0.348 nan 8.190 nan 0.000 0.438 313 R N 3.243 123.719 120.500 -0.039 0.000 2.294 313 R HA 0.413 4.614 4.340 -0.232 0.000 0.319 313 R C -1.650 174.629 176.300 -0.035 0.000 0.984 313 R CA -0.337 55.791 56.100 0.047 0.000 0.861 313 R CB 1.332 31.655 30.300 0.039 0.000 1.104 313 R HN 0.629 nan 8.270 nan 0.000 0.451 314 W N 4.729 126.045 121.300 0.027 0.000 2.329 314 W HA 0.437 4.958 4.660 -0.232 0.000 0.312 314 W C -0.289 176.311 176.519 0.136 0.000 1.054 314 W CA -0.342 57.053 57.345 0.084 0.000 1.245 314 W CB 0.708 30.148 29.460 -0.033 0.000 1.255 314 W HN 0.303 nan 8.180 nan 0.000 0.436 315 I N 3.894 124.635 120.570 0.285 0.000 2.389 315 I HA 0.144 4.175 4.170 -0.232 0.000 0.288 315 I C -0.025 176.028 176.117 -0.107 0.000 0.999 315 I CA -0.996 60.284 61.300 -0.033 0.000 1.129 315 I CB 1.390 39.092 38.000 -0.497 0.000 1.288 315 I HN 0.280 nan 8.210 nan 0.000 0.444 316 N N 4.834 123.519 118.700 -0.026 0.000 2.521 316 N HA 0.071 4.672 4.740 -0.232 0.000 0.236 316 N C -0.477 174.947 175.510 -0.142 0.000 1.067 316 N CA -0.026 52.930 53.050 -0.156 0.000 0.939 316 N CB 0.492 39.077 38.487 0.163 0.000 1.201 316 N HN 0.449 nan 8.380 nan 0.000 0.511 317 D N 1.391 121.658 120.400 -0.220 0.000 2.894 317 D HA 0.120 4.621 4.640 -0.232 0.000 0.273 317 D C 0.969 177.230 176.300 -0.065 0.000 1.328 317 D CA -0.062 53.894 54.000 -0.074 0.000 0.845 317 D CB 0.022 40.806 40.800 -0.026 0.000 1.072 317 D HN 0.399 nan 8.370 nan 0.000 0.484 318 S N 0.048 115.734 115.700 -0.024 0.000 2.440 318 S HA -0.192 4.139 4.470 -0.232 0.000 0.238 318 S C 1.824 176.402 174.600 -0.037 0.000 1.010 318 S CA 1.116 59.316 58.200 0.001 0.000 0.972 318 S CB -0.008 63.236 63.200 0.073 0.000 0.774 318 S HN 0.249 nan 8.310 nan 0.000 0.501 319 K N 1.153 121.482 120.400 -0.117 0.000 2.442 319 K HA 0.195 4.376 4.320 -0.232 0.000 0.198 319 K C 0.543 176.930 176.600 -0.355 0.000 1.042 319 K CA 0.655 56.607 56.287 -0.558 0.000 0.958 319 K CB -0.300 31.937 32.500 -0.438 0.000 0.766 319 K HN 0.350 nan 8.250 nan 0.000 0.474 320 A N 1.398 124.112 122.820 -0.177 0.000 2.785 320 A HA 0.041 4.222 4.320 -0.232 0.000 0.294 320 A C 0.595 178.107 177.584 -0.120 0.000 1.597 320 A CA 0.258 52.216 52.037 -0.131 0.000 1.283 320 A CB -0.567 18.384 19.000 -0.081 0.000 1.088 320 A HN 0.410 nan 8.150 nan 0.000 0.568 321 T N -1.231 113.238 114.554 -0.142 0.000 3.092 321 T HA 0.256 4.467 4.350 -0.232 0.000 0.258 321 T C 0.218 174.867 174.700 -0.085 0.000 1.031 321 T CA 0.057 62.097 62.100 -0.099 0.000 0.925 321 T CB -0.677 68.124 68.868 -0.111 0.000 1.036 321 T HN 0.761 nan 8.240 nan 0.000 0.544 322 N N -1.207 117.444 118.700 -0.082 0.000 2.853 322 N HA 0.394 4.995 4.740 -0.232 0.000 0.258 322 N C 0.400 175.895 175.510 -0.025 0.000 1.444 322 N CA -0.975 52.032 53.050 -0.071 0.000 0.837 322 N CB 1.045 39.451 38.487 -0.136 0.000 1.489 322 N HN -0.187 nan 8.380 nan 0.000 0.529 323 V N -0.036 119.875 119.914 -0.005 0.000 2.427 323 V HA 0.006 3.986 4.120 -0.232 0.000 0.248 323 V C 2.263 178.349 176.094 -0.014 0.000 1.051 323 V CA 2.378 64.700 62.300 0.036 0.000 1.048 323 V CB -1.244 30.610 31.823 0.052 0.000 0.666 323 V HN 0.893 nan 8.190 nan 0.000 0.456 324 G N -1.111 107.669 108.800 -0.034 0.000 2.422 324 G HA2 -0.295 3.526 3.960 -0.232 0.000 0.218 324 G HA3 -0.295 3.526 3.960 -0.232 0.000 0.218 324 G C 1.929 176.769 174.900 -0.101 0.000 1.146 324 G CA 1.297 46.367 45.100 -0.050 0.000 0.769 324 G HN 0.485 nan 8.290 nan 0.000 0.547 325 S N -0.222 115.415 115.700 -0.104 0.000 2.368 325 S HA -0.097 4.234 4.470 -0.232 0.000 0.224 325 S C 2.528 177.040 174.600 -0.147 0.000 1.029 325 S CA 2.053 60.169 58.200 -0.140 0.000 0.988 325 S CB -0.512 62.615 63.200 -0.123 0.000 0.838 325 S HN 0.360 nan 8.310 nan 0.000 0.462 326 T N 1.918 116.406 114.554 -0.109 0.000 2.788 326 T HA -0.037 4.173 4.350 -0.232 0.000 0.268 326 T C 1.652 176.233 174.700 -0.197 0.000 1.044 326 T CA 1.249 63.284 62.100 -0.109 0.000 1.139 326 T CB -0.303 68.525 68.868 -0.066 0.000 0.867 326 T HN 0.507 nan 8.240 nan 0.000 0.454 327 E N 0.874 120.942 120.200 -0.220 0.000 2.058 327 E HA -0.117 4.093 4.350 -0.232 0.000 0.194 327 E C 2.567 178.927 176.600 -0.400 0.000 0.997 327 E CA 1.042 57.213 56.400 -0.381 0.000 0.801 327 E CB -0.207 29.382 29.700 -0.185 0.000 0.746 327 E HN 0.478 nan 8.360 nan 0.000 0.450 328 A N 1.230 123.865 122.820 -0.309 0.000 1.978 328 A HA -0.154 4.027 4.320 -0.232 0.000 0.220 328 A C 2.312 179.681 177.584 -0.359 0.000 1.170 328 A CA 1.756 53.560 52.037 -0.389 0.000 0.636 328 A CB -0.483 18.141 19.000 -0.626 0.000 0.810 328 A HN 0.313 nan 8.150 nan 0.000 0.448 329 A N -0.552 122.108 122.820 -0.268 0.000 1.929 329 A HA 0.112 4.292 4.320 -0.232 0.000 0.216 329 A C 2.081 179.578 177.584 -0.145 0.000 1.176 329 A CA 1.331 53.275 52.037 -0.155 0.000 0.628 329 A CB -0.399 18.665 19.000 0.107 0.000 0.816 329 A HN 0.460 nan 8.150 nan 0.000 0.444 330 L N -0.623 120.452 121.223 -0.247 0.000 2.307 330 L HA 0.037 4.238 4.340 -0.232 0.000 0.211 330 L C 0.748 177.461 176.870 -0.263 0.000 1.099 330 L CA -0.023 54.659 54.840 -0.262 0.000 0.816 330 L CB -0.440 41.377 42.059 -0.402 0.000 0.952 330 L HN 0.286 nan 8.230 nan 0.000 0.455 331 N N 1.200 119.683 118.700 -0.361 0.000 2.416 331 N HA 0.147 4.748 4.740 -0.232 0.000 0.265 331 N C 0.891 176.405 175.510 0.007 0.000 1.195 331 N CA 1.017 54.025 53.050 -0.070 0.000 0.943 331 N CB 0.629 39.099 38.487 -0.029 0.000 1.115 331 N HN 0.320 nan 8.380 nan 0.000 0.481 332 G N 2.518 111.367 108.800 0.082 0.000 2.143 332 G HA2 -0.271 3.550 3.960 -0.232 0.000 0.248 332 G HA3 -0.271 3.550 3.960 -0.232 0.000 0.248 332 G C -0.038 174.891 174.900 0.048 0.000 0.991 332 G CA 0.203 45.338 45.100 0.058 0.000 0.689 332 G HN 0.631 nan 8.290 nan 0.000 0.522 333 L N 1.361 122.610 121.223 0.045 0.000 2.410 333 L HA 0.630 4.831 4.340 -0.232 0.000 0.273 333 L C 0.501 177.434 176.870 0.106 0.000 1.144 333 L CA -0.875 54.001 54.840 0.060 0.000 0.863 333 L CB 0.355 42.447 42.059 0.055 0.000 1.140 333 L HN 0.347 nan 8.230 nan 0.000 0.463 334 H N 4.090 123.186 119.070 0.043 0.000 2.552 334 H HA 0.630 5.047 4.556 -0.232 0.000 0.311 334 H C -1.303 174.055 175.328 0.051 0.000 1.071 334 H CA -0.483 55.590 56.048 0.043 0.000 1.307 334 H CB 0.968 30.753 29.762 0.037 0.000 1.416 334 H HN 0.426 nan 8.280 nan 0.000 0.464 335 V N 6.181 125.737 119.914 -0.597 0.000 2.577 335 V HA 0.090 4.071 4.120 -0.232 0.000 0.303 335 V C 0.292 176.067 176.094 -0.532 0.000 1.042 335 V CA -0.749 61.296 62.300 -0.425 0.000 0.872 335 V CB 1.961 33.676 31.823 -0.179 0.000 0.998 335 V HN 0.917 nan 8.190 nan 0.000 0.423 336 D N 3.192 123.383 120.400 -0.349 0.000 2.097 336 D HA -0.030 4.471 4.640 -0.232 0.000 0.197 336 D C 1.384 177.629 176.300 -0.092 0.000 0.984 336 D CA 1.772 55.679 54.000 -0.155 0.000 0.826 336 D CB 0.385 41.180 40.800 -0.009 0.000 0.973 336 D HN 0.698 nan 8.370 nan 0.000 0.460 337 G N -0.165 108.587 108.800 -0.081 0.000 3.387 337 G HA2 0.198 4.019 3.960 -0.232 0.000 0.195 337 G HA3 0.198 4.019 3.960 -0.232 0.000 0.195 337 G C -0.134 174.712 174.900 -0.090 0.000 1.853 337 G CA -0.045 45.020 45.100 -0.059 0.000 0.879 337 G HN 0.051 nan 8.290 nan 0.000 0.651 338 T N 0.776 115.267 114.554 -0.106 0.000 2.829 338 T HA 0.460 4.671 4.350 -0.232 0.000 0.282 338 T C -0.787 173.750 174.700 -0.273 0.000 0.990 338 T CA -0.218 61.755 62.100 -0.212 0.000 1.028 338 T CB 1.767 70.457 68.868 -0.297 0.000 0.951 338 T HN 0.314 nan 8.240 nan 0.000 0.460 339 L N 4.845 125.919 121.223 -0.247 0.000 2.260 339 L HA 0.311 4.512 4.340 -0.232 0.000 0.289 339 L C -0.384 176.353 176.870 -0.222 0.000 1.057 339 L CA -0.140 54.597 54.840 -0.171 0.000 0.811 339 L CB 0.078 42.089 42.059 -0.079 0.000 1.184 339 L HN 0.624 nan 8.230 nan 0.000 0.429 340 H N 6.557 125.657 119.070 0.051 0.000 2.685 340 H HA 0.298 4.714 4.556 -0.232 0.000 0.286 340 H C -0.875 174.569 175.328 0.193 0.000 1.102 340 H CA -0.673 55.511 56.048 0.226 0.000 1.254 340 H CB 1.430 31.264 29.762 0.119 0.000 1.397 340 H HN 0.452 nan 8.280 nan 0.000 0.473 341 L N 4.953 126.358 121.223 0.302 0.000 2.287 341 L HA 0.309 4.510 4.340 -0.232 0.000 0.287 341 L C -1.014 176.013 176.870 0.262 0.000 1.022 341 L CA -0.509 54.442 54.840 0.184 0.000 0.814 341 L CB 0.875 42.976 42.059 0.071 0.000 1.217 341 L HN 0.414 nan 8.230 nan 0.000 0.420 342 L N 6.605 127.960 121.223 0.221 0.000 2.265 342 L HA 0.505 4.706 4.340 -0.232 0.000 0.288 342 L C -0.666 176.323 176.870 0.199 0.000 1.058 342 L CA 0.056 55.078 54.840 0.304 0.000 0.809 342 L CB 0.900 43.144 42.059 0.309 0.000 1.179 342 L HN 0.538 nan 8.230 nan 0.000 0.429 343 L N 3.358 124.652 121.223 0.119 0.000 2.381 343 L HA 0.992 5.193 4.340 -0.232 0.000 0.268 343 L C 0.198 176.741 176.870 -0.545 0.000 0.997 343 L CA -0.586 54.153 54.840 -0.169 0.000 0.818 343 L CB 2.106 44.041 42.059 -0.206 0.000 1.310 343 L HN 0.722 nan 8.230 nan 0.000 0.416 344 G N 0.585 108.958 108.800 -0.710 0.000 2.361 344 G HA2 0.499 4.320 3.960 -0.232 0.000 0.305 344 G HA3 0.499 4.320 3.960 -0.232 0.000 0.305 344 G C -0.637 173.852 174.900 -0.685 0.000 1.367 344 G CA 0.291 44.830 45.100 -0.935 0.000 0.951 344 G HN 1.173 nan 8.290 nan 0.000 0.615 345 G N -0.420 108.142 108.800 -0.397 0.000 2.297 345 G HA2 0.428 4.249 3.960 -0.232 0.000 0.209 345 G HA3 0.428 4.249 3.960 -0.232 0.000 0.209 345 G C -1.180 173.722 174.900 0.003 0.000 1.267 345 G CA 0.729 45.786 45.100 -0.071 0.000 1.127 345 G HN 1.741 nan 8.290 nan 0.000 0.498 346 D N 1.088 121.527 120.400 0.065 0.000 2.393 346 D HA 0.510 5.010 4.640 -0.232 0.000 0.232 346 D C 1.462 177.820 176.300 0.097 0.000 1.192 346 D CA 0.753 54.801 54.000 0.080 0.000 0.882 346 D CB 0.512 41.364 40.800 0.087 0.000 1.038 346 D HN 0.922 nan 8.370 nan 0.000 0.499 347 G N 2.994 111.886 108.800 0.154 0.000 2.848 347 G HA2 -0.133 3.688 3.960 -0.232 0.000 0.208 347 G HA3 -0.133 3.688 3.960 -0.232 0.000 0.208 347 G C 0.693 175.600 174.900 0.012 0.000 1.152 347 G CA -0.190 45.053 45.100 0.240 0.000 0.789 347 G HN 0.722 nan 8.290 nan 0.000 0.531 348 K N -0.682 119.724 120.400 0.009 0.000 3.069 348 K HA -0.229 3.952 4.320 -0.232 0.000 0.267 348 K C 1.051 177.602 176.600 -0.081 0.000 1.082 348 K CA 0.431 56.703 56.287 -0.025 0.000 0.782 348 K CB -1.734 30.744 32.500 -0.036 0.000 1.230 348 K HN 0.279 nan 8.250 nan 0.000 0.488 349 S N -3.196 112.445 115.700 -0.099 0.000 3.382 349 S HA -0.253 4.078 4.470 -0.232 0.000 0.293 349 S C 0.432 174.887 174.600 -0.242 0.000 1.262 349 S CA 0.776 58.895 58.200 -0.135 0.000 0.969 349 S CB -1.131 62.018 63.200 -0.084 0.000 1.136 349 S HN 0.806 nan 8.310 nan 0.000 0.635 350 A N 1.238 123.822 122.820 -0.394 0.000 2.425 350 A HA 0.422 4.603 4.320 -0.232 0.000 0.242 350 A C 0.271 177.458 177.584 -0.661 0.000 1.077 350 A CA 0.135 51.861 52.037 -0.518 0.000 0.781 350 A CB 0.202 18.835 19.000 -0.612 0.000 1.020 350 A HN 0.337 nan 8.150 nan 0.000 0.494 351 D N 1.152 121.305 120.400 -0.411 0.000 2.352 351 D HA 0.290 4.791 4.640 -0.232 0.000 0.245 351 D C 0.002 176.142 176.300 -0.268 0.000 1.224 351 D CA -0.169 53.656 54.000 -0.291 0.000 0.879 351 D CB -0.169 40.553 40.800 -0.131 0.000 1.057 351 D HN 0.301 nan 8.370 nan 0.000 0.491 352 F N 1.667 121.606 119.950 -0.020 0.000 2.748 352 F HA -0.023 4.365 4.527 -0.232 0.000 0.299 352 F C 2.487 178.286 175.800 -0.002 0.000 1.154 352 F CA 0.045 58.035 58.000 -0.017 0.000 1.446 352 F CB -0.370 38.615 39.000 -0.025 0.000 1.112 352 F HN 0.313 nan 8.300 nan 0.000 0.584 353 S N 0.766 116.549 115.700 0.137 0.000 2.387 353 S HA -0.177 4.154 4.470 -0.232 0.000 0.230 353 S C -0.419 174.231 174.600 0.083 0.000 1.035 353 S CA 1.383 59.637 58.200 0.090 0.000 1.014 353 S CB -1.357 61.869 63.200 0.044 0.000 0.836 353 S HN 0.278 nan 8.310 nan 0.000 0.466 354 P HA -0.006 nan 4.420 nan 0.000 0.226 354 P C 0.943 178.350 177.300 0.179 0.000 1.146 354 P CA 0.758 63.918 63.100 0.100 0.000 0.773 354 P CB -0.153 31.604 31.700 0.095 0.000 0.772 355 L N -1.592 119.745 121.223 0.190 0.000 2.313 355 L HA 0.014 4.215 4.340 -0.232 0.000 0.214 355 L C 2.384 179.380 176.870 0.210 0.000 1.119 355 L CA 0.775 55.766 54.840 0.251 0.000 0.809 355 L CB -0.956 41.194 42.059 0.151 0.000 0.933 355 L HN -0.052 nan 8.230 nan 0.000 0.449 356 A N 1.544 124.428 122.820 0.106 0.000 1.978 356 A HA -0.239 3.942 4.320 -0.232 0.000 0.220 356 A C 2.361 179.944 177.584 -0.001 0.000 1.170 356 A CA 1.884 53.949 52.037 0.046 0.000 0.636 356 A CB -0.588 18.427 19.000 0.025 0.000 0.810 356 A HN 0.570 nan 8.150 nan 0.000 0.448 357 R N -2.088 118.367 120.500 -0.076 0.000 2.285 357 R HA -0.074 4.127 4.340 -0.232 0.000 0.213 357 R C 0.928 177.038 176.300 -0.316 0.000 1.068 357 R CA 1.492 57.455 56.100 -0.228 0.000 1.004 357 R CB -0.504 29.589 30.300 -0.345 0.000 0.873 357 R HN 0.524 nan 8.270 nan 0.000 0.467 358 Y N 0.419 120.715 120.300 -0.006 0.000 2.462 358 Y HA 0.276 4.687 4.550 -0.232 0.000 0.261 358 Y C 1.164 177.056 175.900 -0.015 0.000 1.146 358 Y CA 0.022 58.117 58.100 -0.008 0.000 1.283 358 Y CB 0.633 39.090 38.460 -0.005 0.000 1.090 358 Y HN -0.033 nan 8.280 nan 0.000 0.526 359 L N -0.089 121.188 121.223 0.090 0.000 2.910 359 L HA 0.224 4.425 4.340 -0.232 0.000 0.252 359 L C -0.069 176.803 176.870 0.003 0.000 1.195 359 L CA -0.253 54.612 54.840 0.042 0.000 1.003 359 L CB -0.218 41.858 42.059 0.029 0.000 1.328 359 L HN 0.070 nan 8.230 nan 0.000 0.540 360 N N 1.286 119.983 118.700 -0.005 0.000 2.381 360 N HA 0.506 5.106 4.740 -0.232 0.000 0.254 360 N C 0.640 176.140 175.510 -0.017 0.000 1.264 360 N CA 0.848 53.887 53.050 -0.018 0.000 0.942 360 N CB 1.093 39.565 38.487 -0.026 0.000 1.190 360 N HN 0.204 nan 8.380 nan 0.000 0.495 361 G N 0.197 108.985 108.800 -0.020 0.000 2.710 361 G HA2 -0.196 3.625 3.960 -0.232 0.000 0.668 361 G HA3 -0.196 3.625 3.960 -0.232 0.000 0.668 361 G C -0.634 174.249 174.900 -0.028 0.000 1.320 361 G CA -0.365 44.723 45.100 -0.020 0.000 0.860 361 G HN 0.552 nan 8.290 nan 0.000 0.538 362 D N 0.212 120.595 120.400 -0.028 0.000 2.349 362 D HA 0.151 4.652 4.640 -0.232 0.000 0.214 362 D C 1.372 177.644 176.300 -0.047 0.000 1.063 362 D CA 0.241 54.221 54.000 -0.033 0.000 0.847 362 D CB 0.206 40.992 40.800 -0.023 0.000 0.933 362 D HN 0.275 nan 8.370 nan 0.000 0.513 363 N N 0.362 119.028 118.700 -0.056 0.000 2.328 363 N HA 0.109 4.709 4.740 -0.232 0.000 0.247 363 N C -0.952 174.489 175.510 -0.114 0.000 1.165 363 N CA 0.095 53.096 53.050 -0.082 0.000 0.873 363 N CB 1.736 40.179 38.487 -0.072 0.000 1.125 363 N HN -0.023 nan 8.380 nan 0.000 0.513 364 V N 1.415 121.267 119.914 -0.103 0.000 2.540 364 V HA 0.490 4.471 4.120 -0.232 0.000 0.302 364 V C -0.173 175.837 176.094 -0.139 0.000 1.035 364 V CA -0.768 61.464 62.300 -0.113 0.000 0.873 364 V CB 2.407 34.192 31.823 -0.064 0.000 0.992 364 V HN 0.008 nan 8.190 nan 0.000 0.428 365 R N 4.503 124.899 120.500 -0.173 0.000 2.561 365 R HA 0.668 4.869 4.340 -0.232 0.000 0.297 365 R C -1.342 174.776 176.300 -0.304 0.000 0.969 365 R CA -0.636 55.319 56.100 -0.243 0.000 0.879 365 R CB 2.163 32.348 30.300 -0.192 0.000 1.178 365 R HN 0.605 nan 8.270 nan 0.000 0.445 366 L N 3.475 124.444 121.223 -0.422 0.000 2.317 366 L HA 0.543 4.744 4.340 -0.232 0.000 0.281 366 L C -0.828 175.738 176.870 -0.507 0.000 1.024 366 L CA -0.931 53.730 54.840 -0.298 0.000 0.810 366 L CB 1.000 42.962 42.059 -0.161 0.000 1.240 366 L HN 0.468 nan 8.230 nan 0.000 0.427 367 Y N 1.360 121.712 120.300 0.088 0.000 2.363 367 Y HA 0.397 4.808 4.550 -0.232 0.000 0.325 367 Y C -0.311 175.705 175.900 0.194 0.000 0.984 367 Y CA -0.721 57.458 58.100 0.133 0.000 1.248 367 Y CB 1.640 40.190 38.460 0.150 0.000 1.116 367 Y HN 0.464 nan 8.280 nan 0.000 0.470 368 C N 5.083 124.532 119.300 0.247 0.000 2.351 368 C HA 0.826 5.147 4.460 -0.232 0.000 0.326 368 C C -0.285 174.831 174.990 0.211 0.000 1.272 368 C CA -1.048 58.044 59.018 0.124 0.000 1.650 368 C CB -0.811 26.912 27.740 -0.030 0.000 2.257 368 C HN 0.788 nan 8.230 nan 0.000 0.505 369 F N 0.212 120.187 119.950 0.041 0.000 2.754 369 F HA 0.951 5.339 4.527 -0.232 0.000 0.320 369 F C 0.352 176.186 175.800 0.056 0.000 1.156 369 F CA -0.008 58.029 58.000 0.061 0.000 0.950 369 F CB 0.483 39.541 39.000 0.096 0.000 1.388 369 F HN 1.183 nan 8.300 nan 0.000 0.485 370 G N 0.751 109.700 108.800 0.247 0.000 2.693 370 G HA2 -0.267 3.554 3.960 -0.232 0.000 0.226 370 G HA3 -0.267 3.554 3.960 -0.232 0.000 0.226 370 G C 0.543 175.471 174.900 0.046 0.000 1.354 370 G CA 0.308 45.498 45.100 0.150 0.000 0.873 370 G HN 1.243 nan 8.290 nan 0.000 0.562 371 R N -0.359 120.166 120.500 0.042 0.000 2.096 371 R HA -0.116 4.084 4.340 -0.232 0.000 0.240 371 R C 1.182 177.494 176.300 0.021 0.000 1.139 371 R CA 2.288 58.410 56.100 0.036 0.000 0.952 371 R CB -0.305 30.022 30.300 0.045 0.000 0.854 371 R HN 0.530 nan 8.270 nan 0.000 0.436 372 D N -0.856 119.543 120.400 -0.001 0.000 2.427 372 D HA 0.102 4.603 4.640 -0.232 0.000 0.224 372 D C 1.170 177.428 176.300 -0.071 0.000 1.157 372 D CA 0.321 54.327 54.000 0.010 0.000 0.828 372 D CB 0.625 41.491 40.800 0.111 0.000 0.974 372 D HN 0.459 nan 8.370 nan 0.000 0.498 373 G N 1.327 110.077 108.800 -0.083 0.000 2.505 373 G HA2 -0.317 3.504 3.960 -0.232 0.000 0.220 373 G HA3 -0.317 3.504 3.960 -0.232 0.000 0.220 373 G C 1.637 176.497 174.900 -0.066 0.000 1.145 373 G CA 1.091 46.133 45.100 -0.096 0.000 0.761 373 G HN 0.391 nan 8.290 nan 0.000 0.571 374 A N 0.004 122.810 122.820 -0.024 0.000 1.898 374 A HA -0.035 4.146 4.320 -0.232 0.000 0.216 374 A C 2.279 179.854 177.584 -0.015 0.000 1.181 374 A CA 1.941 53.971 52.037 -0.011 0.000 0.620 374 A CB -0.467 18.538 19.000 0.008 0.000 0.819 374 A HN 0.468 nan 8.150 nan 0.000 0.442 375 Q N -0.590 119.211 119.800 0.002 0.000 2.170 375 Q HA -0.105 4.096 4.340 -0.232 0.000 0.203 375 Q C 1.842 177.821 176.000 -0.035 0.000 0.976 375 Q CA 1.324 57.154 55.803 0.045 0.000 0.858 375 Q CB -0.198 28.641 28.738 0.169 0.000 0.907 375 Q HN 0.675 nan 8.270 nan 0.000 0.433 376 L N -0.262 120.841 121.223 -0.200 0.000 2.095 376 L HA -0.056 4.145 4.340 -0.232 0.000 0.204 376 L C 2.521 179.295 176.870 -0.160 0.000 1.080 376 L CA 0.945 55.593 54.840 -0.320 0.000 0.759 376 L CB -0.536 41.243 42.059 -0.465 0.000 0.914 376 L HN 0.230 nan 8.230 nan 0.000 0.439 377 A N 0.185 122.940 122.820 -0.109 0.000 1.948 377 A HA -0.246 3.935 4.320 -0.232 0.000 0.220 377 A C 2.423 179.978 177.584 -0.048 0.000 1.177 377 A CA 1.838 53.834 52.037 -0.068 0.000 0.636 377 A CB -0.818 18.157 19.000 -0.041 0.000 0.815 377 A HN 0.408 nan 8.150 nan 0.000 0.449 378 A N -0.695 122.106 122.820 -0.032 0.000 2.172 378 A HA 0.101 4.282 4.320 -0.232 0.000 0.216 378 A C 1.983 179.564 177.584 -0.006 0.000 1.154 378 A CA 1.113 53.143 52.037 -0.011 0.000 0.701 378 A CB -0.561 18.444 19.000 0.009 0.000 0.789 378 A HN 0.500 nan 8.150 nan 0.000 0.465 379 L N -1.819 119.394 121.223 -0.016 0.000 2.083 379 L HA -0.049 4.152 4.340 -0.232 0.000 0.209 379 L C 1.722 178.585 176.870 -0.013 0.000 1.083 379 L CA 1.217 56.054 54.840 -0.005 0.000 0.752 379 L CB -0.034 42.017 42.059 -0.014 0.000 0.899 379 L HN 0.395 nan 8.230 nan 0.000 0.433 380 R N -1.454 119.029 120.500 -0.028 0.000 3.107 380 R HA 0.144 4.344 4.340 -0.232 0.000 0.224 380 R C -2.213 174.063 176.300 -0.041 0.000 1.734 380 R CA -0.929 55.152 56.100 -0.032 0.000 1.303 380 R CB 0.927 31.206 30.300 -0.034 0.000 1.570 380 R HN -0.163 nan 8.270 nan 0.000 0.606 381 P HA -0.221 nan 4.420 nan 0.000 0.218 381 P C 0.992 178.269 177.300 -0.038 0.000 1.148 381 P CA 1.076 64.156 63.100 -0.033 0.000 0.822 381 P CB 0.259 31.947 31.700 -0.020 0.000 0.784 382 E N 0.235 120.414 120.200 -0.035 0.000 2.204 382 E HA -0.107 4.104 4.350 -0.232 0.000 0.195 382 E C 1.343 177.914 176.600 -0.048 0.000 0.990 382 E CA 1.656 58.036 56.400 -0.034 0.000 0.821 382 E CB -0.831 28.853 29.700 -0.027 0.000 0.750 382 E HN 0.281 nan 8.360 nan 0.000 0.477 383 V N -2.279 117.595 119.914 -0.067 0.000 3.214 383 V HA 0.642 4.623 4.120 -0.232 0.000 0.330 383 V C 0.533 176.533 176.094 -0.155 0.000 1.403 383 V CA -0.233 62.007 62.300 -0.099 0.000 1.143 383 V CB 0.105 31.870 31.823 -0.095 0.000 1.098 383 V HN 0.322 nan 8.190 nan 0.000 0.463 384 A N 0.505 123.248 122.820 -0.127 0.000 2.337 384 A HA 0.846 5.027 4.320 -0.232 0.000 0.329 384 A C -0.219 177.295 177.584 -0.117 0.000 1.146 384 A CA -0.577 51.369 52.037 -0.150 0.000 0.800 384 A CB 1.150 20.091 19.000 -0.098 0.000 1.220 384 A HN 0.445 nan 8.150 nan 0.000 0.472 385 E N 1.071 121.192 120.200 -0.130 0.000 2.227 385 E HA 0.363 4.573 4.350 -0.232 0.000 0.268 385 E C -1.079 175.553 176.600 0.053 0.000 0.907 385 E CA -0.577 55.820 56.400 -0.006 0.000 0.786 385 E CB 2.365 32.110 29.700 0.074 0.000 1.191 385 E HN 0.698 nan 8.360 nan 0.000 0.411 386 Q N 1.453 121.295 119.800 0.070 0.000 2.333 386 Q HA 0.399 4.599 4.340 -0.232 0.000 0.267 386 Q C -1.018 175.052 176.000 0.117 0.000 1.012 386 Q CA -0.411 55.447 55.803 0.092 0.000 0.824 386 Q CB 1.611 30.381 28.738 0.053 0.000 1.290 386 Q HN 0.710 nan 8.270 nan 0.000 0.449 387 T N -1.010 113.642 114.554 0.163 0.000 2.888 387 T HA 0.289 4.500 4.350 -0.232 0.000 0.288 387 T C 0.636 175.434 174.700 0.165 0.000 1.063 387 T CA -0.721 61.466 62.100 0.145 0.000 1.010 387 T CB 1.558 70.512 68.868 0.142 0.000 1.214 387 T HN 0.716 nan 8.240 nan 0.000 0.533 388 E N 0.463 120.737 120.200 0.122 0.000 2.046 388 E HA -0.008 4.203 4.350 -0.232 0.000 0.190 388 E C 0.744 177.451 176.600 0.179 0.000 0.982 388 E CA 1.219 57.693 56.400 0.124 0.000 0.800 388 E CB -0.012 29.729 29.700 0.067 0.000 0.756 388 E HN 0.845 nan 8.360 nan 0.000 0.449 389 T N -2.914 111.706 114.554 0.111 0.000 2.942 389 T HA 0.257 4.468 4.350 -0.232 0.000 0.289 389 T C 0.929 175.507 174.700 -0.205 0.000 1.044 389 T CA -0.753 61.367 62.100 0.033 0.000 1.023 389 T CB 1.520 70.367 68.868 -0.035 0.000 1.123 389 T HN 0.090 nan 8.240 nan 0.000 0.512 390 M N 0.306 119.571 119.600 -0.558 0.000 2.117 390 M HA -0.043 4.298 4.480 -0.232 0.000 0.262 390 M C 2.245 178.349 176.300 -0.326 0.000 1.065 390 M CA 1.915 56.636 55.300 -0.964 0.000 1.114 390 M CB -0.393 31.702 32.600 -0.842 0.000 1.361 390 M HN 0.977 nan 8.290 nan 0.000 0.408 391 E N 0.055 120.166 120.200 -0.148 0.000 2.058 391 E HA -0.290 3.921 4.350 -0.232 0.000 0.194 391 E C 1.895 178.450 176.600 -0.074 0.000 0.997 391 E CA 1.937 58.289 56.400 -0.079 0.000 0.801 391 E CB -0.123 29.547 29.700 -0.049 0.000 0.746 391 E HN 0.657 nan 8.360 nan 0.000 0.450 392 Q N -0.178 119.585 119.800 -0.061 0.000 2.096 392 Q HA -0.198 4.003 4.340 -0.232 0.000 0.204 392 Q C 2.185 178.176 176.000 -0.015 0.000 0.982 392 Q CA 1.600 57.389 55.803 -0.024 0.000 0.850 392 Q CB -0.204 28.539 28.738 0.008 0.000 0.901 392 Q HN 0.388 nan 8.270 nan 0.000 0.422 393 A N 0.536 123.337 122.820 -0.030 0.000 1.898 393 A HA -0.175 4.006 4.320 -0.232 0.000 0.216 393 A C 2.031 179.554 177.584 -0.101 0.000 1.181 393 A CA 1.360 53.403 52.037 0.010 0.000 0.620 393 A CB -0.435 18.604 19.000 0.066 0.000 0.819 393 A HN 0.295 nan 8.150 nan 0.000 0.442 394 M N -1.066 118.479 119.600 -0.092 0.000 2.132 394 M HA -0.113 4.228 4.480 -0.232 0.000 0.263 394 M C 2.277 178.528 176.300 -0.082 0.000 1.065 394 M CA 1.346 56.601 55.300 -0.075 0.000 1.122 394 M CB -0.331 32.255 32.600 -0.022 0.000 1.365 394 M HN 0.333 nan 8.290 nan 0.000 0.411 395 R N 0.014 120.474 120.500 -0.066 0.000 2.189 395 R HA -0.071 4.130 4.340 -0.232 0.000 0.218 395 R C 2.080 178.353 176.300 -0.045 0.000 1.074 395 R CA 0.778 56.848 56.100 -0.051 0.000 0.991 395 R CB -0.367 29.909 30.300 -0.039 0.000 0.883 395 R HN 0.245 nan 8.270 nan 0.000 0.457 396 L N 1.332 122.527 121.223 -0.047 0.000 2.072 396 L HA -0.094 4.106 4.340 -0.232 0.000 0.205 396 L C 1.973 178.802 176.870 -0.069 0.000 1.079 396 L CA 1.506 56.340 54.840 -0.009 0.000 0.752 396 L CB -0.299 41.805 42.059 0.074 0.000 0.906 396 L HN 0.129 nan 8.230 nan 0.000 0.436 397 L N -2.169 118.879 121.223 -0.292 0.000 2.209 397 L HA 0.294 4.495 4.340 -0.232 0.000 0.207 397 L C 2.443 179.122 176.870 -0.317 0.000 1.094 397 L CA 1.573 56.114 54.840 -0.498 0.000 0.790 397 L CB -1.753 39.573 42.059 -1.222 0.000 0.932 397 L HN 0.049 nan 8.230 nan 0.000 0.447 398 A N 1.052 123.767 122.820 -0.174 0.000 1.892 398 A HA -0.076 4.105 4.320 -0.232 0.000 0.218 398 A C 0.511 178.062 177.584 -0.055 0.000 1.188 398 A CA 2.071 54.078 52.037 -0.051 0.000 0.631 398 A CB -2.120 16.907 19.000 0.045 0.000 0.822 398 A HN 0.500 nan 8.150 nan 0.000 0.447 399 P HA -0.115 nan 4.420 nan 0.000 0.222 399 P C 1.058 178.351 177.300 -0.012 0.000 1.147 399 P CA 1.002 64.096 63.100 -0.009 0.000 0.790 399 P CB -0.068 31.636 31.700 0.006 0.000 0.780 400 R N -1.238 119.235 120.500 -0.045 0.000 2.297 400 R HA 0.135 4.336 4.340 -0.232 0.000 0.197 400 R C 0.207 176.485 176.300 -0.036 0.000 0.943 400 R CA -0.012 56.092 56.100 0.006 0.000 1.038 400 R CB -0.138 30.224 30.300 0.103 0.000 0.957 400 R HN 0.074 nan 8.270 nan 0.000 0.484 401 V N 2.828 122.632 119.914 -0.185 0.000 2.572 401 V HA 0.015 3.996 4.120 -0.232 0.000 0.291 401 V C 0.230 176.307 176.094 -0.028 0.000 1.039 401 V CA 0.293 62.468 62.300 -0.208 0.000 1.055 401 V CB 1.170 32.786 31.823 -0.346 0.000 0.969 401 V HN 0.161 nan 8.190 nan 0.000 0.482 402 Q N 5.010 124.828 119.800 0.031 0.000 2.399 402 Q HA 0.475 4.676 4.340 -0.232 0.000 0.276 402 Q C -2.629 173.383 176.000 0.019 0.000 1.098 402 Q CA -2.427 53.397 55.803 0.036 0.000 0.827 402 Q CB 1.693 30.462 28.738 0.051 0.000 1.386 402 Q HN 0.381 nan 8.270 nan 0.000 0.443 403 P HA 0.046 nan 4.420 nan 0.000 0.264 403 P C 0.637 177.942 177.300 0.009 0.000 1.183 403 P CA 1.200 64.307 63.100 0.012 0.000 0.763 403 P CB 0.308 32.017 31.700 0.016 0.000 0.807 404 G N 1.605 110.407 108.800 0.003 0.000 2.213 404 G HA2 -0.179 3.642 3.960 -0.232 0.000 0.236 404 G HA3 -0.179 3.642 3.960 -0.232 0.000 0.236 404 G C 0.029 174.915 174.900 -0.023 0.000 0.991 404 G CA -0.253 44.846 45.100 -0.002 0.000 0.629 404 G HN 0.500 nan 8.290 nan 0.000 0.517 405 D N 0.201 120.587 120.400 -0.022 0.000 2.358 405 D HA 0.589 5.090 4.640 -0.232 0.000 0.244 405 D C 0.608 176.864 176.300 -0.074 0.000 1.163 405 D CA 0.106 54.092 54.000 -0.024 0.000 0.945 405 D CB 0.979 41.818 40.800 0.066 0.000 1.152 405 D HN 0.381 nan 8.370 nan 0.000 0.451 406 M N 0.843 120.404 119.600 -0.066 0.000 2.393 406 M HA 0.421 4.761 4.480 -0.232 0.000 0.316 406 M C -1.834 174.398 176.300 -0.112 0.000 1.087 406 M CA -0.775 54.460 55.300 -0.108 0.000 0.937 406 M CB 1.687 34.253 32.600 -0.057 0.000 1.668 406 M HN -0.011 nan 8.290 nan 0.000 0.438 407 V N 5.617 125.372 119.914 -0.266 0.000 2.357 407 V HA 0.491 4.472 4.120 -0.232 0.000 0.284 407 V C -1.039 175.061 176.094 0.010 0.000 1.018 407 V CA -0.739 61.449 62.300 -0.188 0.000 0.841 407 V CB 1.355 32.825 31.823 -0.589 0.000 0.991 407 V HN 0.727 nan 8.190 nan 0.000 0.437 408 L N 6.792 128.026 121.223 0.019 0.000 2.342 408 L HA 0.611 4.812 4.340 -0.232 0.000 0.276 408 L C -0.798 175.989 176.870 -0.138 0.000 0.997 408 L CA -0.555 54.234 54.840 -0.085 0.000 0.838 408 L CB 1.482 43.501 42.059 -0.066 0.000 1.224 408 L HN 0.633 nan 8.230 nan 0.000 0.416 409 L N 4.600 125.561 121.223 -0.437 0.000 2.312 409 L HA 0.538 4.739 4.340 -0.232 0.000 0.287 409 L C -0.123 176.586 176.870 -0.268 0.000 1.091 409 L CA 0.785 55.348 54.840 -0.461 0.000 0.846 409 L CB 0.646 42.075 42.059 -1.049 0.000 1.219 409 L HN 0.729 nan 8.230 nan 0.000 0.439 410 S N 6.591 122.220 115.700 -0.119 0.000 2.293 410 S HA 0.492 4.823 4.470 -0.232 0.000 0.154 410 S C -2.053 172.510 174.600 -0.062 0.000 1.602 410 S CA -0.769 57.384 58.200 -0.077 0.000 1.260 410 S CB 0.609 63.790 63.200 -0.032 0.000 1.270 410 S HN 0.599 nan 8.310 nan 0.000 0.416 411 P HA 0.231 nan 4.420 nan 0.000 0.240 411 P C 0.788 178.022 177.300 -0.111 0.000 1.190 411 P CA 0.939 63.987 63.100 -0.087 0.000 0.781 411 P CB -0.009 31.655 31.700 -0.060 0.000 0.931 412 A N -2.523 120.263 122.820 -0.056 0.000 2.979 412 A HA -0.205 3.976 4.320 -0.232 0.000 0.260 412 A C 0.447 178.084 177.584 0.089 0.000 1.282 412 A CA 1.105 53.153 52.037 0.018 0.000 0.971 412 A CB -2.620 16.418 19.000 0.063 0.000 1.124 412 A HN 0.397 nan 8.150 nan 0.000 0.826 413 C N -1.392 117.919 119.300 0.017 0.000 3.090 413 C HA 0.812 5.132 4.460 -0.232 0.000 0.305 413 C C 0.985 175.992 174.990 0.028 0.000 1.292 413 C CA -0.585 58.461 59.018 0.046 0.000 1.482 413 C CB 1.521 29.268 27.740 0.010 0.000 1.897 413 C HN 1.693 nan 8.230 nan 0.000 0.469 414 A N 1.176 124.029 122.820 0.054 0.000 2.406 414 A HA 0.447 4.627 4.320 -0.232 0.000 0.243 414 A C 1.148 178.809 177.584 0.129 0.000 1.082 414 A CA 0.612 52.705 52.037 0.094 0.000 0.786 414 A CB 0.137 19.208 19.000 0.118 0.000 1.029 414 A HN 1.486 nan 8.150 nan 0.000 0.495 415 S N 0.626 116.430 115.700 0.174 0.000 2.535 415 S HA 0.071 4.402 4.470 -0.232 0.000 0.214 415 S C 1.217 176.023 174.600 0.344 0.000 0.980 415 S CA 0.271 58.633 58.200 0.269 0.000 0.907 415 S CB -0.428 62.865 63.200 0.155 0.000 0.790 415 S HN 0.572 nan 8.310 nan 0.000 0.510 416 L N 2.389 123.746 121.223 0.224 0.000 2.362 416 L HA -0.052 4.149 4.340 -0.232 0.000 0.219 416 L C 2.322 179.278 176.870 0.144 0.000 1.134 416 L CA 1.254 56.202 54.840 0.180 0.000 0.807 416 L CB -0.703 41.442 42.059 0.143 0.000 0.927 416 L HN 0.472 nan 8.230 nan 0.000 0.447 417 D N -0.282 120.206 120.400 0.146 0.000 2.269 417 D HA -0.219 4.282 4.640 -0.232 0.000 0.208 417 D C 1.609 177.947 176.300 0.062 0.000 0.963 417 D CA 1.132 55.191 54.000 0.098 0.000 0.864 417 D CB 0.085 40.941 40.800 0.093 0.000 0.936 417 D HN 0.445 nan 8.370 nan 0.000 0.505 418 Q N -1.745 118.100 119.800 0.074 0.000 2.171 418 Q HA 0.245 4.446 4.340 -0.232 0.000 0.250 418 Q C -0.491 175.264 176.000 -0.408 0.000 0.791 418 Q CA -0.157 55.540 55.803 -0.178 0.000 0.950 418 Q CB 1.282 29.858 28.738 -0.270 0.000 1.151 418 Q HN 0.119 nan 8.270 nan 0.000 0.480 419 F N -0.315 119.675 119.950 0.067 0.000 2.611 419 F HA 0.339 4.726 4.527 -0.232 0.000 0.324 419 F C 1.080 176.899 175.800 0.030 0.000 1.061 419 F CA -1.027 57.000 58.000 0.046 0.000 0.954 419 F CB 1.292 40.325 39.000 0.055 0.000 1.301 419 F HN -0.312 nan 8.300 nan 0.000 0.482 420 K N 0.579 121.104 120.400 0.208 0.000 2.097 420 K HA -0.130 4.051 4.320 -0.232 0.000 0.206 420 K C -0.463 176.188 176.600 0.085 0.000 1.049 420 K CA 1.796 58.147 56.287 0.107 0.000 0.933 420 K CB -0.060 32.476 32.500 0.060 0.000 0.717 420 K HN 0.872 nan 8.250 nan 0.000 0.442 421 N N -2.567 116.173 118.700 0.066 0.000 3.355 421 N HA -0.013 4.587 4.740 -0.232 0.000 0.238 421 N C 0.252 175.680 175.510 -0.137 0.000 1.466 421 N CA -0.457 52.572 53.050 -0.035 0.000 0.882 421 N CB -0.177 38.205 38.487 -0.175 0.000 1.406 421 N HN -0.077 nan 8.380 nan 0.000 0.500 422 F N -1.135 118.753 119.950 -0.104 0.000 2.365 422 F HA 0.296 4.684 4.527 -0.233 0.000 0.300 422 F C 1.386 176.952 175.800 -0.390 0.000 1.090 422 F CA 0.704 58.575 58.000 -0.215 0.000 1.408 422 F CB -0.406 38.502 39.000 -0.153 0.000 1.060 422 F HN 0.523 nan 8.300 nan 0.000 0.534 423 E N 0.768 120.230 120.200 -1.230 0.000 2.077 423 E HA -0.238 3.973 4.350 -0.232 0.000 0.193 423 E C 2.253 178.558 176.600 -0.492 0.000 0.989 423 E CA 1.556 57.274 56.400 -1.136 0.000 0.800 423 E CB -0.417 28.802 29.700 -0.802 0.000 0.746 423 E HN 0.676 nan 8.360 nan 0.000 0.452 424 Q N 0.598 120.227 119.800 -0.285 0.000 2.119 424 Q HA -0.193 4.007 4.340 -0.232 0.000 0.201 424 Q C 2.277 178.221 176.000 -0.094 0.000 0.972 424 Q CA 1.299 57.062 55.803 -0.065 0.000 0.847 424 Q CB 0.029 28.813 28.738 0.078 0.000 0.903 424 Q HN 0.107 nan 8.270 nan 0.000 0.433 425 R N -0.503 119.750 120.500 -0.411 0.000 2.073 425 R HA -0.131 4.069 4.340 -0.232 0.000 0.234 425 R C 2.200 178.352 176.300 -0.247 0.000 1.134 425 R CA 1.667 57.264 56.100 -0.838 0.000 0.952 425 R CB -0.659 28.961 30.300 -1.133 0.000 0.850 425 R HN 0.387 nan 8.270 nan 0.000 0.433 426 G N 0.847 109.584 108.800 -0.106 0.000 2.446 426 G HA2 -0.293 3.528 3.960 -0.232 0.000 0.217 426 G HA3 -0.293 3.528 3.960 -0.232 0.000 0.217 426 G C 1.153 176.224 174.900 0.285 0.000 1.168 426 G CA 0.885 46.111 45.100 0.210 0.000 0.771 426 G HN 0.346 nan 8.290 nan 0.000 0.551 427 N N 0.647 119.479 118.700 0.220 0.000 2.104 427 N HA -0.098 4.502 4.740 -0.232 0.000 0.190 427 N C 2.090 177.664 175.510 0.107 0.000 1.024 427 N CA 1.474 54.622 53.050 0.163 0.000 0.853 427 N CB -0.342 38.218 38.487 0.121 0.000 1.008 427 N HN 0.477 nan 8.380 nan 0.000 0.424 428 E N 0.324 120.593 120.200 0.114 0.000 2.072 428 E HA -0.103 4.108 4.350 -0.232 0.000 0.191 428 E C 1.787 178.444 176.600 0.094 0.000 0.985 428 E CA 0.588 57.054 56.400 0.111 0.000 0.801 428 E CB -0.386 29.440 29.700 0.211 0.000 0.750 428 E HN 0.305 nan 8.360 nan 0.000 0.452 429 F N 0.819 120.765 119.950 -0.007 0.000 2.095 429 F HA -0.198 4.190 4.527 -0.232 0.000 0.298 429 F C 2.034 177.816 175.800 -0.031 0.000 1.104 429 F CA 1.968 59.961 58.000 -0.011 0.000 1.232 429 F CB -0.754 38.253 39.000 0.011 0.000 0.987 429 F HN 0.119 nan 8.300 nan 0.000 0.475 430 A N 0.683 123.510 122.820 0.012 0.000 1.902 430 A HA -0.221 3.960 4.320 -0.232 0.000 0.217 430 A C 2.410 179.850 177.584 -0.241 0.000 1.181 430 A CA 1.786 53.740 52.037 -0.138 0.000 0.623 430 A CB -0.954 18.056 19.000 0.017 0.000 0.818 430 A HN 0.520 nan 8.150 nan 0.000 0.443 431 R N -0.327 120.081 120.500 -0.153 0.000 2.083 431 R HA -0.101 4.100 4.340 -0.232 0.000 0.237 431 R C 1.992 178.141 176.300 -0.252 0.000 1.137 431 R CA 1.799 57.800 56.100 -0.165 0.000 0.951 431 R CB -0.442 29.805 30.300 -0.089 0.000 0.851 431 R HN 0.504 nan 8.270 nan 0.000 0.434 432 L N 0.378 121.439 121.223 -0.271 0.000 2.093 432 L HA -0.100 4.101 4.340 -0.232 0.000 0.208 432 L C 2.784 179.331 176.870 -0.538 0.000 1.085 432 L CA 1.191 55.840 54.840 -0.318 0.000 0.755 432 L CB -0.550 41.374 42.059 -0.226 0.000 0.904 432 L HN 0.344 nan 8.230 nan 0.000 0.435 433 A N 0.364 122.715 122.820 -0.782 0.000 1.883 433 A HA -0.256 3.925 4.320 -0.232 0.000 0.217 433 A C 2.333 179.257 177.584 -1.100 0.000 1.186 433 A CA 1.962 53.244 52.037 -1.259 0.000 0.624 433 A CB -0.386 17.916 19.000 -1.164 0.000 0.822 433 A HN 0.349 nan 8.150 nan 0.000 0.444 434 K N -0.733 119.266 120.400 -0.669 0.000 2.097 434 K HA -0.139 4.042 4.320 -0.232 0.000 0.205 434 K C 2.167 178.517 176.600 -0.416 0.000 1.050 434 K CA 1.313 57.305 56.287 -0.492 0.000 0.938 434 K CB -0.123 32.178 32.500 -0.332 0.000 0.718 434 K HN 0.716 nan 8.250 nan 0.000 0.442 435 E N 1.164 121.142 120.200 -0.370 0.000 2.051 435 E HA -0.174 4.036 4.350 -0.232 0.000 0.192 435 E C 1.806 178.229 176.600 -0.295 0.000 0.991 435 E CA 1.029 57.263 56.400 -0.277 0.000 0.799 435 E CB 0.091 29.660 29.700 -0.220 0.000 0.748 435 E HN 0.225 nan 8.360 nan 0.000 0.449 436 L N -0.567 120.415 121.223 -0.403 0.000 2.446 436 L HA 0.141 4.342 4.340 -0.232 0.000 0.219 436 L C 2.156 178.834 176.870 -0.321 0.000 1.116 436 L CA 0.586 55.234 54.840 -0.320 0.000 0.844 436 L CB 0.213 42.111 42.059 -0.268 0.000 0.970 436 L HN 0.168 nan 8.230 nan 0.000 0.457 437 G N -0.687 107.770 108.800 -0.572 0.000 3.189 437 G HA2 0.083 3.904 3.960 -0.232 0.000 0.225 437 G HA3 0.083 3.904 3.960 -0.232 0.000 0.225 437 G C 0.297 175.110 174.900 -0.145 0.000 1.159 437 G CA 0.363 45.236 45.100 -0.377 0.000 0.763 437 G HN 0.332 nan 8.290 nan 0.000 0.549 438 S N -1.661 113.913 115.700 -0.210 0.000 2.541 438 S HA 0.409 4.740 4.470 -0.232 0.000 0.280 438 S C 0.497 174.991 174.600 -0.177 0.000 1.112 438 S CA -0.782 57.333 58.200 -0.142 0.000 0.925 438 S CB 1.472 64.561 63.200 -0.185 0.000 1.067 438 S HN 0.172 nan 8.310 nan 0.000 0.479 439 H N 1.471 120.576 119.070 0.058 0.000 2.389 439 H HA 0.166 4.583 4.556 -0.232 0.000 0.299 439 H C 1.396 176.723 175.328 -0.002 0.000 1.081 439 H CA 2.200 58.263 56.048 0.024 0.000 1.345 439 H CB -0.432 29.352 29.762 0.035 0.000 1.393 439 H HN 1.037 nan 8.280 nan 0.000 0.520 440 H N 0.000 119.131 119.070 0.102 0.000 2.539 440 H HA 0.000 4.417 4.556 -0.232 0.000 0.296 440 H CA 0.000 nan 56.048 nan 0.000 1.023 440 H CB 0.000 nan 29.762 nan 0.000 1.292 440 H HN 0.000 nan 8.280 nan 0.000 0.496