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 2xf2_1_E DATA FIRST_RESID 2 DATA SEQUENCE QQFLSQFYLN DQDVYLTSNV GGPIQDENSL SAGQRGATLL QDFIFREKIQ DATA SEQUENCE RFDHERVPER AVHARGTGAH GTFTSYGDWS NLTAASFLSA EGKETPMFTR DATA SEQUENCE FSTVAGSRGS ADTARDVHGF ATRFYTDEGN FDIVGNNIPV FFIQDAILFP DATA SEQUENCE DLIHAVKPRG DNQIPQAATA HDSAWDFFSQ QPSVLHTLLW AMAGHGIPRS DATA SEQUENCE FRHVNGFGVH TFRLVTDDGK TKLVKFHWKG LQGKASFVWE EAQQTAGKNA DATA SEQUENCE DFMRQDLFQS IQAGRFPEWE LGVQIMQEQD QLKFGFDLLD PTKIVPEELV DATA SEQUENCE PVTILGKMQL NRNPMNYFAE TEQVMFQPGH IVRGVDFTED PLLQGRLFSY DATA SEQUENCE LDTQLNRHGG PNFEQLPINR PRAPIHNNNR DGAGQMFIPL DPNAYSPNTE DATA SEQUENCE NKGSPKQANE TVGKGFFTAP ERTASGKLQR TLSTTFENNW SQPRLFWNSL DATA SEQUENCE VNAQKEFIVD AMRFETSNVS SSVVRDDVII QLNRISDNLA TRVASAIGVE DATA SEQUENCE APKPNSSFYH DNTTAHIGAF GEKLAKLDGL KVGLLASVNK PASIAQGAKL DATA SEQUENCE QVALSSVGVD VVVVAERMAN NVDETYSASD AVQFDAVVVA DGAEGLFGAD DATA SEQUENCE SFTVEPSAGS GASTLYPAGR PLNILLDAFR FGKTVGALGS GSDALESGQI DATA SEQUENCE SSERQGVYTG KNAGDAFAKD IKSGLSTFKF LDRFAVDE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.952 176.000 -0.081 0.000 1.003 2 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 2 Q CB 0.000 28.742 28.738 0.008 0.000 1.108 3 Q N -0.308 119.460 119.800 -0.053 0.000 1.984 3 Q HA 0.057 4.396 4.340 -0.002 0.000 0.196 3 Q C 1.300 177.239 176.000 -0.102 0.000 0.975 3 Q CA 1.659 57.423 55.803 -0.065 0.000 0.827 3 Q CB -0.216 28.514 28.738 -0.014 0.000 0.894 3 Q HN 0.366 nan 8.270 nan 0.000 0.438 4 F N 0.895 120.747 119.950 -0.163 0.000 2.069 4 F HA -0.165 4.362 4.527 -0.001 0.000 0.298 4 F C 1.641 177.340 175.800 -0.168 0.000 1.113 4 F CA 1.405 59.314 58.000 -0.151 0.000 1.214 4 F CB -0.094 38.837 39.000 -0.114 0.000 0.978 4 F HN -0.010 nan 8.300 nan 0.000 0.474 5 L N 0.013 121.198 121.223 -0.065 0.000 2.291 5 L HA -0.151 4.188 4.340 -0.002 0.000 0.214 5 L C 2.619 179.144 176.870 -0.575 0.000 1.120 5 L CA 1.094 55.897 54.840 -0.062 0.000 0.799 5 L CB -0.840 41.280 42.059 0.101 0.000 0.925 5 L HN 0.334 nan 8.230 nan 0.000 0.446 6 S N 0.120 115.277 115.700 -0.906 0.000 2.440 6 S HA -0.275 4.194 4.470 -0.002 0.000 0.238 6 S C 1.833 175.916 174.600 -0.861 0.000 1.010 6 S CA 1.235 58.590 58.200 -1.407 0.000 0.972 6 S CB -0.477 62.288 63.200 -0.726 0.000 0.774 6 S HN 0.689 nan 8.310 nan 0.000 0.501 7 Q N -0.221 119.098 119.800 -0.801 0.000 2.437 7 Q HA 0.002 4.341 4.340 -0.002 0.000 0.210 7 Q C 0.775 176.310 176.000 -0.775 0.000 0.972 7 Q CA 0.961 56.281 55.803 -0.805 0.000 0.903 7 Q CB -0.602 27.527 28.738 -1.015 0.000 0.967 7 Q HN 0.690 nan 8.270 nan 0.000 0.486 8 F N -0.803 118.979 119.950 -0.279 0.000 2.678 8 F HA 0.281 4.807 4.527 -0.002 0.000 0.305 8 F C -0.070 175.785 175.800 0.092 0.000 1.090 8 F CA -0.925 57.018 58.000 -0.095 0.000 1.272 8 F CB 0.256 39.204 39.000 -0.087 0.000 1.060 8 F HN -0.087 nan 8.300 nan 0.000 0.576 9 Y N 2.044 122.375 120.300 0.051 0.000 2.411 9 Y HA 0.313 4.862 4.550 -0.002 0.000 0.333 9 Y C 0.275 176.193 175.900 0.031 0.000 1.186 9 Y CA -1.299 56.827 58.100 0.044 0.000 1.381 9 Y CB 0.135 38.602 38.460 0.012 0.000 1.273 9 Y HN -0.152 nan 8.280 nan 0.000 0.546 10 L N 4.583 125.917 121.223 0.185 0.000 2.298 10 L HA 0.324 4.663 4.340 -0.002 0.000 0.284 10 L C -0.018 176.891 176.870 0.065 0.000 1.013 10 L CA -0.663 54.239 54.840 0.103 0.000 0.824 10 L CB 1.033 43.140 42.059 0.080 0.000 1.221 10 L HN 0.525 nan 8.230 nan 0.000 0.418 11 N N 2.356 121.091 118.700 0.059 0.000 2.425 11 N HA 0.179 4.918 4.740 -0.002 0.000 0.268 11 N C -0.695 174.829 175.510 0.023 0.000 0.991 11 N CA -0.292 52.779 53.050 0.034 0.000 0.931 11 N CB 1.307 39.819 38.487 0.043 0.000 1.130 11 N HN 0.425 nan 8.380 nan 0.000 0.493 12 D N 2.411 122.817 120.400 0.011 0.000 2.755 12 D HA 0.109 4.748 4.640 -0.002 0.000 0.257 12 D C -0.384 175.910 176.300 -0.010 0.000 1.291 12 D CA 0.036 54.038 54.000 0.004 0.000 0.836 12 D CB 0.368 41.170 40.800 0.005 0.000 1.059 12 D HN 0.511 nan 8.370 nan 0.000 0.486 13 Q N 0.674 120.469 119.800 -0.009 0.000 2.274 13 Q HA 0.167 4.506 4.340 -0.002 0.000 0.256 13 Q C -0.449 175.532 176.000 -0.031 0.000 0.927 13 Q CA -0.486 55.306 55.803 -0.018 0.000 0.939 13 Q CB 1.343 30.076 28.738 -0.008 0.000 1.201 13 Q HN 0.002 nan 8.270 nan 0.000 0.426 14 D N 1.087 121.454 120.400 -0.055 0.000 2.735 14 D HA -0.168 4.471 4.640 -0.002 0.000 0.235 14 D C -1.348 174.888 176.300 -0.106 0.000 1.175 14 D CA 0.736 54.684 54.000 -0.087 0.000 0.683 14 D CB -0.634 40.132 40.800 -0.057 0.000 1.008 14 D HN 0.286 nan 8.370 nan 0.000 0.416 15 V N -1.868 117.964 119.914 -0.137 0.000 3.130 15 V HA 0.727 4.846 4.120 -0.002 0.000 0.310 15 V C -0.132 175.835 176.094 -0.211 0.000 1.158 15 V CA -1.193 61.043 62.300 -0.106 0.000 1.029 15 V CB 1.500 33.316 31.823 -0.010 0.000 1.057 15 V HN 0.019 nan 8.190 nan 0.000 0.436 16 Y N 1.173 121.480 120.300 0.012 0.000 2.301 16 Y HA 0.607 5.156 4.550 -0.002 0.000 0.325 16 Y C 0.318 176.226 175.900 0.014 0.000 1.203 16 Y CA -0.324 57.783 58.100 0.012 0.000 1.255 16 Y CB 1.486 39.953 38.460 0.013 0.000 1.232 16 Y HN 0.733 nan 8.280 nan 0.000 0.501 17 L N 3.508 124.834 121.223 0.172 0.000 2.490 17 L HA 0.237 4.575 4.340 -0.002 0.000 0.274 17 L C 0.345 177.280 176.870 0.107 0.000 1.201 17 L CA 0.522 55.424 54.840 0.103 0.000 0.869 17 L CB 0.124 42.229 42.059 0.077 0.000 1.123 17 L HN 0.835 nan 8.230 nan 0.000 0.484 18 T N 0.729 115.330 114.554 0.079 0.000 2.901 18 T HA 0.671 5.020 4.350 -0.002 0.000 0.293 18 T C 0.052 174.792 174.700 0.068 0.000 1.084 18 T CA -0.224 61.922 62.100 0.076 0.000 1.008 18 T CB 1.176 70.087 68.868 0.071 0.000 1.170 18 T HN 0.809 nan 8.240 nan 0.000 0.509 19 S N 1.321 117.072 115.700 0.085 0.000 2.617 19 S HA 0.157 4.626 4.470 -0.002 0.000 0.255 19 S C 0.939 175.578 174.600 0.066 0.000 1.318 19 S CA -0.488 57.767 58.200 0.090 0.000 0.978 19 S CB -0.214 63.076 63.200 0.150 0.000 0.961 19 S HN 0.704 nan 8.310 nan 0.000 0.582 20 N N 0.065 118.800 118.700 0.058 0.000 2.573 20 N HA -0.035 4.704 4.740 -0.002 0.000 0.187 20 N C 1.101 176.633 175.510 0.036 0.000 1.107 20 N CA 1.060 54.135 53.050 0.041 0.000 0.918 20 N CB -0.484 38.020 38.487 0.030 0.000 0.966 20 N HN 0.663 nan 8.380 nan 0.000 0.448 21 V N -4.507 115.433 119.914 0.043 0.000 3.121 21 V HA 0.585 4.704 4.120 -0.002 0.000 0.344 21 V C 1.111 177.225 176.094 0.032 0.000 1.390 21 V CA 0.050 62.367 62.300 0.029 0.000 1.177 21 V CB 0.012 31.845 31.823 0.015 0.000 1.163 21 V HN 0.146 nan 8.190 nan 0.000 0.484 22 G N -0.251 108.575 108.800 0.044 0.000 2.143 22 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.249 22 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.249 22 G C 0.552 175.481 174.900 0.048 0.000 0.981 22 G CA -0.073 45.052 45.100 0.043 0.000 0.665 22 G HN 1.558 nan 8.290 nan 0.000 0.528 23 G N 0.429 109.266 108.800 0.063 0.000 2.333 23 G HA2 0.605 4.564 3.960 -0.002 0.000 0.290 23 G HA3 0.605 4.564 3.960 -0.002 0.000 0.290 23 G C -2.080 172.870 174.900 0.083 0.000 1.150 23 G CA -1.008 44.135 45.100 0.072 0.000 0.895 23 G HN 0.181 nan 8.290 nan 0.000 0.444 24 P HA 0.244 nan 4.420 nan 0.000 0.268 24 P C 0.057 177.394 177.300 0.062 0.000 1.204 24 P CA 0.170 63.304 63.100 0.057 0.000 0.768 24 P CB 0.720 32.422 31.700 0.005 0.000 0.842 25 I N -0.595 120.014 120.570 0.064 0.000 3.195 25 I HA 0.597 4.765 4.170 -0.002 0.000 0.313 25 I C -1.076 175.063 176.117 0.036 0.000 1.237 25 I CA -1.452 59.873 61.300 0.041 0.000 0.963 25 I CB 2.226 40.240 38.000 0.025 0.000 1.278 25 I HN 0.280 nan 8.210 nan 0.000 0.460 26 Q N 0.985 120.789 119.800 0.006 0.000 2.351 26 Q HA 0.565 4.904 4.340 -0.002 0.000 0.273 26 Q C -1.463 174.525 176.000 -0.020 0.000 1.077 26 Q CA -0.649 55.158 55.803 0.008 0.000 0.843 26 Q CB 2.539 31.284 28.738 0.011 0.000 1.367 26 Q HN 0.765 nan 8.270 nan 0.000 0.449 27 D N 0.036 120.429 120.400 -0.012 0.000 2.712 27 D HA 0.067 4.705 4.640 -0.002 0.000 0.300 27 D C -0.126 176.167 176.300 -0.011 0.000 1.521 27 D CA -0.180 53.806 54.000 -0.023 0.000 0.790 27 D CB 0.358 41.141 40.800 -0.028 0.000 1.155 27 D HN 0.569 nan 8.370 nan 0.000 0.456 28 E N 0.115 120.312 120.200 -0.005 0.000 2.473 28 E HA 0.164 4.513 4.350 -0.002 0.000 0.204 28 E C -0.125 176.477 176.600 0.003 0.000 0.994 28 E CA 0.139 56.537 56.400 -0.003 0.000 0.945 28 E CB 0.709 30.407 29.700 -0.003 0.000 0.990 28 E HN 0.257 nan 8.360 nan 0.000 0.493 29 N N 0.563 119.265 118.700 0.004 0.000 2.310 29 N HA 0.201 4.940 4.740 -0.002 0.000 0.292 29 N C -0.902 174.609 175.510 0.002 0.000 1.049 29 N CA -0.204 52.846 53.050 0.000 0.000 0.849 29 N CB 2.170 40.651 38.487 -0.011 0.000 1.532 29 N HN -0.205 nan 8.380 nan 0.000 0.479 30 S N 1.063 116.759 115.700 -0.006 0.000 2.579 30 S HA 0.127 4.596 4.470 -0.002 0.000 0.275 30 S C 0.349 174.905 174.600 -0.073 0.000 1.345 30 S CA -0.464 57.703 58.200 -0.055 0.000 1.031 30 S CB 0.537 63.627 63.200 -0.184 0.000 0.892 30 S HN 0.385 nan 8.310 nan 0.000 0.529 31 L N 3.854 125.027 121.223 -0.082 0.000 2.369 31 L HA 0.338 4.677 4.340 -0.002 0.000 0.279 31 L C 0.175 176.998 176.870 -0.078 0.000 1.108 31 L CA 0.432 55.233 54.840 -0.065 0.000 0.852 31 L CB -0.021 42.008 42.059 -0.050 0.000 1.169 31 L HN 0.696 nan 8.230 nan 0.000 0.452 32 S N 3.765 119.429 115.700 -0.060 0.000 2.607 32 S HA 0.849 5.318 4.470 -0.002 0.000 0.303 32 S C -0.178 174.398 174.600 -0.039 0.000 1.086 32 S CA -0.518 57.647 58.200 -0.059 0.000 0.995 32 S CB 1.674 64.840 63.200 -0.058 0.000 1.084 32 S HN 0.944 nan 8.310 nan 0.000 0.507 33 A N 1.634 124.432 122.820 -0.037 0.000 2.805 33 A HA 0.674 4.993 4.320 -0.002 0.000 0.301 33 A C 1.158 178.728 177.584 -0.023 0.000 1.557 33 A CA 0.174 52.196 52.037 -0.026 0.000 1.254 33 A CB -1.605 17.380 19.000 -0.024 0.000 1.114 33 A HN 2.340 nan 8.150 nan 0.000 0.553 34 G N 0.925 109.713 108.800 -0.020 0.000 2.756 34 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.678 34 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.678 34 G C 0.529 175.417 174.900 -0.020 0.000 1.349 34 G CA 0.237 45.326 45.100 -0.017 0.000 0.847 34 G HN 0.842 nan 8.290 nan 0.000 0.548 35 Q N -0.481 119.309 119.800 -0.017 0.000 2.124 35 Q HA -0.013 4.326 4.340 -0.002 0.000 0.202 35 Q C 2.078 178.065 176.000 -0.021 0.000 0.977 35 Q CA 1.709 57.501 55.803 -0.018 0.000 0.850 35 Q CB -0.029 28.701 28.738 -0.014 0.000 0.901 35 Q HN 0.543 nan 8.270 nan 0.000 0.429 36 R N -0.354 120.134 120.500 -0.021 0.000 2.652 36 R HA 0.276 4.615 4.340 -0.002 0.000 0.372 36 R C -0.080 176.204 176.300 -0.027 0.000 1.104 36 R CA -0.112 55.974 56.100 -0.023 0.000 1.072 36 R CB 1.317 31.606 30.300 -0.018 0.000 1.367 36 R HN 0.092 nan 8.270 nan 0.000 0.577 37 G N 0.123 108.905 108.800 -0.031 0.000 2.531 37 G HA2 0.566 4.525 3.960 -0.002 0.000 0.313 37 G HA3 0.566 4.525 3.960 -0.002 0.000 0.313 37 G C -0.306 174.567 174.900 -0.046 0.000 1.238 37 G CA -0.542 44.538 45.100 -0.033 0.000 0.994 37 G HN 0.238 nan 8.290 nan 0.000 0.493 38 A N -0.518 122.274 122.820 -0.046 0.000 2.406 38 A HA 0.532 4.851 4.320 -0.002 0.000 0.243 38 A C 0.808 178.343 177.584 -0.081 0.000 1.082 38 A CA 0.133 52.134 52.037 -0.060 0.000 0.786 38 A CB -0.078 18.892 19.000 -0.048 0.000 1.029 38 A HN 0.621 nan 8.150 nan 0.000 0.495 39 T N 2.385 116.868 114.554 -0.118 0.000 2.869 39 T HA 0.423 4.772 4.350 -0.002 0.000 0.295 39 T C 0.165 174.786 174.700 -0.132 0.000 0.987 39 T CA 0.007 62.006 62.100 -0.169 0.000 1.109 39 T CB 0.152 68.841 68.868 -0.299 0.000 0.932 39 T HN 0.388 nan 8.240 nan 0.000 0.518 40 L N 3.698 124.856 121.223 -0.108 0.000 2.350 40 L HA 0.287 4.625 4.340 -0.002 0.000 0.275 40 L C 1.502 178.347 176.870 -0.041 0.000 1.099 40 L CA -0.685 54.120 54.840 -0.057 0.000 0.808 40 L CB 0.821 42.863 42.059 -0.028 0.000 1.149 40 L HN 0.551 nan 8.230 nan 0.000 0.442 41 L N 2.886 124.104 121.223 -0.008 0.000 2.191 41 L HA -0.224 4.115 4.340 -0.002 0.000 0.212 41 L C 2.437 179.348 176.870 0.068 0.000 1.103 41 L CA 1.717 56.574 54.840 0.028 0.000 0.769 41 L CB -0.491 41.586 42.059 0.031 0.000 0.908 41 L HN 0.825 nan 8.230 nan 0.000 0.438 42 Q N -1.409 118.430 119.800 0.065 0.000 2.515 42 Q HA -0.130 4.208 4.340 -0.002 0.000 0.212 42 Q C 0.248 176.349 176.000 0.168 0.000 0.970 42 Q CA 0.534 56.405 55.803 0.114 0.000 0.941 42 Q CB -0.528 28.265 28.738 0.092 0.000 0.998 42 Q HN 0.353 nan 8.270 nan 0.000 0.518 43 D N 1.219 121.678 120.400 0.099 0.000 2.489 43 D HA -0.041 4.597 4.640 -0.002 0.000 0.237 43 D C 0.302 176.663 176.300 0.101 0.000 1.212 43 D CA -0.489 53.541 54.000 0.050 0.000 1.058 43 D CB -0.110 40.691 40.800 0.002 0.000 1.098 43 D HN 0.406 nan 8.370 nan 0.000 0.509 44 F N 1.910 121.911 119.950 0.086 0.000 2.407 44 F HA 0.033 4.558 4.527 -0.002 0.000 0.299 44 F C 1.644 177.491 175.800 0.078 0.000 1.097 44 F CA 0.211 58.258 58.000 0.077 0.000 1.422 44 F CB -0.606 38.421 39.000 0.046 0.000 1.067 44 F HN 0.183 nan 8.300 nan 0.000 0.539 45 I N -0.164 119.953 120.570 -0.755 0.000 2.163 45 I HA -0.218 3.951 4.170 -0.002 0.000 0.240 45 I C 2.501 178.539 176.117 -0.133 0.000 1.081 45 I CA 1.599 62.618 61.300 -0.468 0.000 1.353 45 I CB -0.653 37.041 38.000 -0.510 0.000 1.054 45 I HN 0.230 nan 8.210 nan 0.000 0.407 46 F N 2.063 121.907 119.950 -0.176 0.000 2.065 46 F HA -0.263 4.263 4.527 -0.002 0.000 0.298 46 F C 2.735 178.517 175.800 -0.030 0.000 1.112 46 F CA 1.798 59.747 58.000 -0.085 0.000 1.212 46 F CB -0.284 38.675 39.000 -0.068 0.000 0.975 46 F HN -0.160 nan 8.300 nan 0.000 0.476 47 R N 0.015 120.570 120.500 0.090 0.000 2.075 47 R HA -0.167 4.172 4.340 -0.002 0.000 0.232 47 R C 2.150 178.425 176.300 -0.042 0.000 1.126 47 R CA 1.604 57.722 56.100 0.031 0.000 0.963 47 R CB -0.476 29.935 30.300 0.185 0.000 0.858 47 R HN 0.507 nan 8.270 nan 0.000 0.435 48 E N 1.087 121.292 120.200 0.009 0.000 2.106 48 E HA -0.210 4.139 4.350 -0.002 0.000 0.192 48 E C 1.748 178.324 176.600 -0.039 0.000 0.984 48 E CA 1.363 57.772 56.400 0.016 0.000 0.806 48 E CB -0.185 29.564 29.700 0.081 0.000 0.750 48 E HN 0.164 nan 8.360 nan 0.000 0.458 49 K N 0.200 120.537 120.400 -0.105 0.000 2.025 49 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 49 K C 1.910 178.431 176.600 -0.131 0.000 1.049 49 K CA 1.442 57.658 56.287 -0.117 0.000 0.933 49 K CB -0.039 32.364 32.500 -0.161 0.000 0.714 49 K HN 0.119 nan 8.250 nan 0.000 0.438 50 I N 1.581 121.978 120.570 -0.288 0.000 2.353 50 I HA -0.201 3.968 4.170 -0.002 0.000 0.248 50 I C 2.521 178.638 176.117 -0.000 0.000 1.119 50 I CA 1.290 62.453 61.300 -0.228 0.000 1.417 50 I CB -1.250 36.418 38.000 -0.554 0.000 1.078 50 I HN 0.416 nan 8.210 nan 0.000 0.421 51 Q N 0.741 120.538 119.800 -0.006 0.000 2.050 51 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 51 Q C 2.384 178.472 176.000 0.146 0.000 0.980 51 Q CA 1.504 57.372 55.803 0.107 0.000 0.840 51 Q CB 0.068 28.840 28.738 0.056 0.000 0.898 51 Q HN 0.249 nan 8.270 nan 0.000 0.424 52 R N -0.162 120.378 120.500 0.065 0.000 2.091 52 R HA -0.158 4.180 4.340 -0.002 0.000 0.238 52 R C 2.122 178.458 176.300 0.060 0.000 1.136 52 R CA 1.368 57.497 56.100 0.049 0.000 0.959 52 R CB -0.990 29.322 30.300 0.020 0.000 0.856 52 R HN 0.381 nan 8.270 nan 0.000 0.437 53 F N 2.483 122.403 119.950 -0.051 0.000 2.102 53 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 53 F C 1.622 177.384 175.800 -0.063 0.000 1.105 53 F CA 1.621 59.580 58.000 -0.069 0.000 1.239 53 F CB -0.213 38.732 39.000 -0.090 0.000 0.991 53 F HN -0.045 nan 8.300 nan 0.000 0.474 54 D N -1.023 119.361 120.400 -0.027 0.000 2.221 54 D HA -0.176 4.463 4.640 -0.002 0.000 0.204 54 D C 1.433 177.492 176.300 -0.401 0.000 0.982 54 D CA 1.382 55.271 54.000 -0.186 0.000 0.857 54 D CB -0.419 40.348 40.800 -0.054 0.000 0.934 54 D HN 0.527 nan 8.370 nan 0.000 0.475 55 H N -0.413 118.550 119.070 -0.178 0.000 2.528 55 H HA 0.197 4.752 4.556 -0.002 0.000 0.282 55 H C 1.068 176.280 175.328 -0.193 0.000 1.097 55 H CA -0.090 55.869 56.048 -0.149 0.000 1.121 55 H CB 0.688 30.396 29.762 -0.090 0.000 1.590 55 H HN 0.263 nan 8.280 nan 0.000 0.553 56 E N 0.851 120.910 120.200 -0.236 0.000 2.153 56 E HA -0.077 4.272 4.350 -0.002 0.000 0.194 56 E C 0.552 176.997 176.600 -0.259 0.000 0.988 56 E CA 0.686 56.905 56.400 -0.302 0.000 0.811 56 E CB 0.373 29.830 29.700 -0.405 0.000 0.746 56 E HN 0.198 nan 8.360 nan 0.000 0.466 57 R N 0.932 121.325 120.500 -0.178 0.000 2.459 57 R HA 0.239 4.578 4.340 -0.002 0.000 0.281 57 R C 0.163 176.486 176.300 0.038 0.000 1.050 57 R CA -0.242 55.825 56.100 -0.056 0.000 1.055 57 R CB 1.134 31.387 30.300 -0.079 0.000 1.045 57 R HN -0.043 nan 8.270 nan 0.000 0.495 58 V N -0.767 119.229 119.914 0.138 0.000 3.046 58 V HA 0.621 4.739 4.120 -0.002 0.000 0.316 58 V C -2.382 173.761 176.094 0.081 0.000 1.104 58 V CA -2.684 59.689 62.300 0.122 0.000 1.006 58 V CB 1.566 33.499 31.823 0.183 0.000 1.058 58 V HN 0.526 nan 8.190 nan 0.000 0.440 59 P HA 0.196 nan 4.420 nan 0.000 0.265 59 P C -0.199 177.124 177.300 0.038 0.000 1.193 59 P CA 0.031 63.150 63.100 0.031 0.000 0.765 59 P CB 0.245 31.954 31.700 0.015 0.000 0.823 60 E N 2.920 123.145 120.200 0.042 0.000 2.408 60 E HA 0.114 4.463 4.350 -0.002 0.000 0.259 60 E C -0.458 176.163 176.600 0.035 0.000 1.110 60 E CA -0.700 55.729 56.400 0.050 0.000 0.929 60 E CB 0.558 30.292 29.700 0.057 0.000 0.971 60 E HN 0.266 nan 8.360 nan 0.000 0.438 61 R N 0.510 121.036 120.500 0.043 0.000 2.623 61 R HA 0.054 4.393 4.340 -0.002 0.000 0.271 61 R C 1.046 177.375 176.300 0.048 0.000 1.043 61 R CA 0.480 56.602 56.100 0.037 0.000 1.083 61 R CB 0.434 30.774 30.300 0.066 0.000 0.974 61 R HN 0.769 nan 8.270 nan 0.000 0.436 62 A N 3.186 126.027 122.820 0.034 0.000 1.933 62 A HA -0.065 4.254 4.320 -0.002 0.000 0.218 62 A C 0.834 178.463 177.584 0.074 0.000 1.175 62 A CA 1.480 53.544 52.037 0.046 0.000 0.628 62 A CB -0.160 18.864 19.000 0.040 0.000 0.814 62 A HN 0.484 nan 8.150 nan 0.000 0.444 63 V N -6.904 113.090 119.914 0.133 0.000 3.102 63 V HA 0.559 4.678 4.120 -0.002 0.000 0.312 63 V C 0.246 176.492 176.094 0.253 0.000 1.135 63 V CA -0.635 61.761 62.300 0.160 0.000 1.022 63 V CB 1.099 33.090 31.823 0.280 0.000 1.056 63 V HN 0.514 nan 8.190 nan 0.000 0.436 64 H N 0.192 119.314 119.070 0.086 0.000 2.862 64 H HA -0.221 4.334 4.556 -0.002 0.000 0.290 64 H C 1.533 176.906 175.328 0.074 0.000 1.211 64 H CA 0.763 56.858 56.048 0.079 0.000 1.140 64 H CB -1.262 28.535 29.762 0.058 0.000 1.341 64 H HN 1.172 nan 8.280 nan 0.000 0.392 65 A N 0.751 123.656 122.820 0.142 0.000 1.972 65 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 65 A C 1.735 179.405 177.584 0.143 0.000 1.169 65 A CA 1.435 53.546 52.037 0.122 0.000 0.635 65 A CB -0.072 18.980 19.000 0.087 0.000 0.810 65 A HN 0.268 nan 8.150 nan 0.000 0.446 66 R N 0.103 120.692 120.500 0.148 0.000 2.204 66 R HA 0.516 4.855 4.340 -0.002 0.000 0.341 66 R C -0.063 176.370 176.300 0.221 0.000 1.035 66 R CA 0.705 56.911 56.100 0.176 0.000 0.887 66 R CB 0.177 30.571 30.300 0.158 0.000 1.114 66 R HN 0.364 nan 8.270 nan 0.000 0.473 67 G N 0.598 109.541 108.800 0.239 0.000 2.600 67 G HA2 0.507 4.466 3.960 -0.002 0.000 0.293 67 G HA3 0.507 4.466 3.960 -0.002 0.000 0.293 67 G C -1.435 173.609 174.900 0.241 0.000 1.408 67 G CA -0.148 45.075 45.100 0.205 0.000 0.782 67 G HN 0.591 nan 8.290 nan 0.000 0.482 68 T N -2.304 112.312 114.554 0.102 0.000 2.923 68 T HA 0.797 5.146 4.350 -0.002 0.000 0.311 68 T C -0.143 174.507 174.700 -0.083 0.000 1.183 68 T CA 0.356 62.545 62.100 0.148 0.000 1.020 68 T CB 1.749 70.789 68.868 0.288 0.000 1.165 68 T HN 1.797 nan 8.240 nan 0.000 0.482 69 G N 0.358 109.098 108.800 -0.100 0.000 2.605 69 G HA2 0.912 4.871 3.960 -0.002 0.000 0.296 69 G HA3 0.912 4.871 3.960 -0.002 0.000 0.296 69 G C -1.121 173.527 174.900 -0.421 0.000 1.304 69 G CA -0.555 44.296 45.100 -0.415 0.000 0.941 69 G HN 1.346 nan 8.290 nan 0.000 0.475 70 A N 0.254 122.545 122.820 -0.881 0.000 2.594 70 A HA 0.735 5.054 4.320 -0.002 0.000 0.295 70 A C -0.926 176.177 177.584 -0.801 0.000 1.071 70 A CA -0.770 50.942 52.037 -0.542 0.000 0.685 70 A CB 1.052 19.924 19.000 -0.213 0.000 1.285 70 A HN 0.732 nan 8.150 nan 0.000 0.405 71 H N -0.091 118.880 119.070 -0.165 0.000 2.551 71 H HA 0.641 5.196 4.556 -0.002 0.000 0.358 71 H C 0.655 175.918 175.328 -0.108 0.000 1.151 71 H CA 1.006 57.049 56.048 -0.009 0.000 1.374 71 H CB 1.756 31.593 29.762 0.126 0.000 1.473 71 H HN 1.082 nan 8.280 nan 0.000 0.574 72 G N -0.061 108.769 108.800 0.050 0.000 2.650 72 G HA2 0.374 4.332 3.960 -0.002 0.000 0.310 72 G HA3 0.374 4.332 3.960 -0.002 0.000 0.310 72 G C -1.345 173.576 174.900 0.035 0.000 1.270 72 G CA -0.488 44.600 45.100 -0.021 0.000 0.810 72 G HN 0.516 nan 8.290 nan 0.000 0.493 73 T N 0.243 114.826 114.554 0.048 0.000 2.971 73 T HA 0.516 4.865 4.350 -0.002 0.000 0.304 73 T C -1.797 173.033 174.700 0.216 0.000 1.038 73 T CA -0.222 61.950 62.100 0.120 0.000 1.007 73 T CB 1.739 70.649 68.868 0.070 0.000 1.055 73 T HN 0.537 nan 8.240 nan 0.000 0.451 74 F N 2.573 122.621 119.950 0.163 0.000 2.443 74 F HA 0.656 5.182 4.527 -0.002 0.000 0.335 74 F C -0.181 175.778 175.800 0.265 0.000 1.104 74 F CA -0.272 57.890 58.000 0.271 0.000 1.013 74 F CB 1.423 40.708 39.000 0.475 0.000 1.136 74 F HN 0.423 nan 8.300 nan 0.000 0.470 75 T N 4.305 118.511 114.554 -0.580 0.000 2.812 75 T HA 0.255 4.604 4.350 -0.002 0.000 0.282 75 T C -0.583 173.695 174.700 -0.702 0.000 0.990 75 T CA -0.598 61.282 62.100 -0.366 0.000 0.960 75 T CB 1.310 70.129 68.868 -0.083 0.000 0.948 75 T HN 0.619 nan 8.240 nan 0.000 0.438 76 S N 1.825 117.391 115.700 -0.223 0.000 2.548 76 S HA 0.217 4.686 4.470 -0.002 0.000 0.277 76 S C 0.372 175.102 174.600 0.217 0.000 1.315 76 S CA -0.414 57.814 58.200 0.047 0.000 1.050 76 S CB 0.155 63.533 63.200 0.296 0.000 0.918 76 S HN 0.602 nan 8.310 nan 0.000 0.497 77 Y N 3.283 123.714 120.300 0.218 0.000 2.511 77 Y HA 0.331 4.879 4.550 -0.002 0.000 0.279 77 Y C 1.440 177.378 175.900 0.064 0.000 1.157 77 Y CA 0.090 58.291 58.100 0.169 0.000 1.300 77 Y CB -0.323 38.290 38.460 0.255 0.000 1.052 77 Y HN 0.771 nan 8.280 nan 0.000 0.529 78 G N -1.186 107.693 108.800 0.132 0.000 2.600 78 G HA2 0.222 4.181 3.960 -0.002 0.000 0.293 78 G HA3 0.222 4.181 3.960 -0.002 0.000 0.293 78 G C -1.910 172.652 174.900 -0.564 0.000 1.408 78 G CA -0.772 44.066 45.100 -0.435 0.000 0.782 78 G HN -0.137 nan 8.290 nan 0.000 0.482 79 D N -0.275 119.773 120.400 -0.586 0.000 2.380 79 D HA 0.231 4.870 4.640 -0.002 0.000 0.230 79 D C -0.228 175.771 176.300 -0.502 0.000 1.154 79 D CA -0.687 53.085 54.000 -0.380 0.000 0.859 79 D CB 0.544 41.210 40.800 -0.223 0.000 1.045 79 D HN 0.366 nan 8.370 nan 0.000 0.495 80 W N 2.445 123.718 121.300 -0.046 0.000 3.305 80 W HA 0.075 4.734 4.660 -0.003 0.000 0.392 80 W C 2.110 178.586 176.519 -0.072 0.000 1.121 80 W CA -0.299 57.009 57.345 -0.061 0.000 1.909 80 W CB 0.094 29.498 29.460 -0.093 0.000 1.065 80 W HN 0.424 nan 8.180 nan 0.000 0.714 81 S N -0.391 115.343 115.700 0.056 0.000 2.469 81 S HA -0.193 4.276 4.470 -0.002 0.000 0.238 81 S C 1.522 176.143 174.600 0.034 0.000 0.998 81 S CA 1.084 59.301 58.200 0.029 0.000 0.957 81 S CB -0.264 62.933 63.200 -0.004 0.000 0.764 81 S HN 0.247 nan 8.310 nan 0.000 0.514 82 N N 0.860 119.587 118.700 0.046 0.000 2.515 82 N HA 0.153 4.892 4.740 -0.002 0.000 0.185 82 N C 1.206 176.756 175.510 0.066 0.000 1.109 82 N CA 0.509 53.587 53.050 0.045 0.000 0.903 82 N CB 0.021 38.530 38.487 0.035 0.000 0.969 82 N HN 0.474 nan 8.380 nan 0.000 0.450 83 L N -1.518 119.765 121.223 0.100 0.000 2.547 83 L HA 0.305 4.644 4.340 -0.002 0.000 0.218 83 L C 0.307 177.185 176.870 0.014 0.000 1.048 83 L CA 0.860 55.744 54.840 0.073 0.000 0.859 83 L CB 0.422 42.556 42.059 0.126 0.000 1.128 83 L HN -0.097 nan 8.230 nan 0.000 0.483 84 T N -1.835 112.727 114.554 0.014 0.000 2.932 84 T HA 0.541 4.890 4.350 -0.002 0.000 0.318 84 T C 0.257 174.929 174.700 -0.046 0.000 1.265 84 T CA -0.099 61.970 62.100 -0.051 0.000 1.036 84 T CB 1.551 70.350 68.868 -0.116 0.000 1.209 84 T HN 0.136 nan 8.240 nan 0.000 0.484 85 A N 2.478 125.262 122.820 -0.059 0.000 2.235 85 A HA 0.622 4.941 4.320 -0.002 0.000 0.208 85 A C 1.376 178.917 177.584 -0.072 0.000 1.172 85 A CA 0.632 52.647 52.037 -0.035 0.000 0.786 85 A CB -0.751 18.256 19.000 0.012 0.000 0.804 85 A HN 1.309 nan 8.150 nan 0.000 0.479 86 A N 0.223 122.955 122.820 -0.147 0.000 2.545 86 A HA 0.321 4.640 4.320 -0.002 0.000 0.253 86 A C 1.497 178.991 177.584 -0.149 0.000 1.074 86 A CA 0.640 52.565 52.037 -0.188 0.000 0.760 86 A CB -0.052 18.735 19.000 -0.355 0.000 1.005 86 A HN 0.476 nan 8.150 nan 0.000 0.506 87 S N 2.225 117.913 115.700 -0.019 0.000 2.383 87 S HA -0.188 4.281 4.470 -0.002 0.000 0.229 87 S C 1.544 176.190 174.600 0.077 0.000 1.030 87 S CA 2.080 60.302 58.200 0.036 0.000 1.002 87 S CB -0.611 62.635 63.200 0.076 0.000 0.829 87 S HN 1.152 nan 8.310 nan 0.000 0.467 88 F N 0.513 120.455 119.950 -0.013 0.000 2.546 88 F HA 0.303 4.830 4.527 -0.002 0.000 0.298 88 F C 1.092 176.992 175.800 0.166 0.000 1.120 88 F CA 0.506 58.544 58.000 0.063 0.000 1.456 88 F CB -0.337 38.656 39.000 -0.011 0.000 1.088 88 F HN 0.129 nan 8.300 nan 0.000 0.572 89 L N 0.719 121.675 121.223 -0.445 0.000 2.910 89 L HA 0.205 4.544 4.340 -0.002 0.000 0.252 89 L C 1.799 178.699 176.870 0.049 0.000 1.195 89 L CA 0.351 55.082 54.840 -0.181 0.000 1.003 89 L CB -0.103 41.699 42.059 -0.428 0.000 1.328 89 L HN 0.309 nan 8.230 nan 0.000 0.540 90 S N -0.806 114.901 115.700 0.012 0.000 2.558 90 S HA 0.393 4.862 4.470 -0.002 0.000 0.217 90 S C 0.686 175.284 174.600 -0.005 0.000 0.975 90 S CA 0.149 58.353 58.200 0.006 0.000 0.912 90 S CB 0.294 63.498 63.200 0.007 0.000 0.776 90 S HN 0.230 nan 8.310 nan 0.000 0.526 91 A N 0.747 123.577 122.820 0.015 0.000 2.566 91 A HA 0.591 4.910 4.320 -0.002 0.000 0.297 91 A C -0.781 176.809 177.584 0.011 0.000 1.059 91 A CA -0.719 51.314 52.037 -0.007 0.000 0.691 91 A CB 0.888 19.898 19.000 0.016 0.000 1.282 91 A HN 0.325 nan 8.150 nan 0.000 0.401 92 E N 0.759 120.941 120.200 -0.029 0.000 2.415 92 E HA 0.374 4.722 4.350 -0.002 0.000 0.263 92 E C 1.274 177.902 176.600 0.046 0.000 0.995 92 E CA 1.346 57.749 56.400 0.006 0.000 0.915 92 E CB 0.210 29.889 29.700 -0.036 0.000 0.951 92 E HN 2.027 nan 8.360 nan 0.000 0.449 93 G N 4.180 113.032 108.800 0.087 0.000 2.205 93 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.261 93 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.261 93 G C 0.311 175.266 174.900 0.092 0.000 0.980 93 G CA 0.469 45.619 45.100 0.084 0.000 0.632 93 G HN 0.601 nan 8.290 nan 0.000 0.533 94 K N 1.392 121.859 120.400 0.110 0.000 2.447 94 K HA 0.338 4.657 4.320 -0.002 0.000 0.281 94 K C 0.123 176.835 176.600 0.188 0.000 1.031 94 K CA 0.273 56.645 56.287 0.141 0.000 1.019 94 K CB 0.156 32.751 32.500 0.158 0.000 0.918 94 K HN 0.455 nan 8.250 nan 0.000 0.476 95 E N 2.368 122.677 120.200 0.181 0.000 2.191 95 E HA 0.260 4.609 4.350 -0.002 0.000 0.274 95 E C -1.071 175.690 176.600 0.267 0.000 0.948 95 E CA -0.805 55.721 56.400 0.210 0.000 0.802 95 E CB 2.178 31.962 29.700 0.140 0.000 1.137 95 E HN 0.495 nan 8.360 nan 0.000 0.397 96 T N 3.430 118.199 114.554 0.358 0.000 2.928 96 T HA 0.341 4.690 4.350 -0.002 0.000 0.296 96 T C -2.646 172.239 174.700 0.307 0.000 1.000 96 T CA -1.576 60.738 62.100 0.357 0.000 0.989 96 T CB 1.691 70.856 68.868 0.495 0.000 1.005 96 T HN 0.207 nan 8.240 nan 0.000 0.442 97 P HA 0.393 nan 4.420 nan 0.000 0.272 97 P C -0.753 176.731 177.300 0.308 0.000 1.223 97 P CA -0.309 62.917 63.100 0.210 0.000 0.784 97 P CB 0.535 32.295 31.700 0.100 0.000 0.923 98 M N 1.349 121.093 119.600 0.240 0.000 2.593 98 M HA 0.527 5.006 4.480 -0.002 0.000 0.290 98 M C -1.146 175.294 176.300 0.234 0.000 1.244 98 M CA -0.651 54.708 55.300 0.098 0.000 0.857 98 M CB 2.496 34.980 32.600 -0.193 0.000 1.738 98 M HN 0.198 nan 8.290 nan 0.000 0.461 99 F N 0.094 120.001 119.950 -0.071 0.000 2.556 99 F HA 0.679 5.205 4.527 -0.002 0.000 0.314 99 F C -1.078 174.551 175.800 -0.284 0.000 1.106 99 F CA -0.122 57.770 58.000 -0.179 0.000 0.911 99 F CB 2.032 40.953 39.000 -0.130 0.000 1.190 99 F HN 0.425 nan 8.300 nan 0.000 0.448 100 T N 5.693 119.634 114.554 -1.022 0.000 2.861 100 T HA 0.492 4.841 4.350 -0.002 0.000 0.287 100 T C -1.233 172.770 174.700 -1.160 0.000 1.003 100 T CA -0.680 60.812 62.100 -1.013 0.000 0.977 100 T CB 1.719 69.872 68.868 -1.192 0.000 0.996 100 T HN 0.663 nan 8.240 nan 0.000 0.448 101 R N 2.170 122.088 120.500 -0.970 0.000 2.561 101 R HA 0.658 4.997 4.340 -0.002 0.000 0.297 101 R C -1.582 174.109 176.300 -1.016 0.000 0.969 101 R CA -0.585 55.048 56.100 -0.778 0.000 0.879 101 R CB 0.879 31.058 30.300 -0.201 0.000 1.178 101 R HN 0.437 nan 8.270 nan 0.000 0.445 102 F N 1.373 120.892 119.950 -0.718 0.000 2.507 102 F HA 0.594 5.119 4.527 -0.002 0.000 0.327 102 F C 0.256 175.717 175.800 -0.564 0.000 1.068 102 F CA -0.219 57.246 58.000 -0.890 0.000 0.965 102 F CB 2.294 40.190 39.000 -1.840 0.000 1.192 102 F HN 0.649 nan 8.300 nan 0.000 0.476 103 S N -1.169 114.555 115.700 0.041 0.000 2.611 103 S HA 0.689 5.158 4.470 -0.002 0.000 0.268 103 S C -0.727 174.105 174.600 0.388 0.000 1.156 103 S CA -0.847 57.508 58.200 0.259 0.000 0.817 103 S CB 1.327 64.687 63.200 0.268 0.000 1.122 103 S HN 0.714 nan 8.310 nan 0.000 0.466 104 T N -1.449 113.255 114.554 0.251 0.000 2.888 104 T HA 0.717 5.066 4.350 -0.002 0.000 0.283 104 T C 0.816 175.441 174.700 -0.125 0.000 1.013 104 T CA -0.258 61.851 62.100 0.015 0.000 0.938 104 T CB 0.623 69.503 68.868 0.019 0.000 1.298 104 T HN 0.616 nan 8.240 nan 0.000 0.580 105 V N -0.205 119.581 119.914 -0.214 0.000 2.854 105 V HA 0.297 4.416 4.120 -0.002 0.000 0.236 105 V C 2.748 178.744 176.094 -0.163 0.000 1.157 105 V CA 0.927 62.990 62.300 -0.394 0.000 1.187 105 V CB -0.805 30.884 31.823 -0.223 0.000 0.949 105 V HN 1.024 nan 8.190 nan 0.000 0.488 106 A N 0.442 123.227 122.820 -0.057 0.000 1.935 106 A HA 0.347 4.666 4.320 -0.002 0.000 0.214 106 A C 1.594 179.181 177.584 0.005 0.000 1.178 106 A CA 1.024 53.051 52.037 -0.017 0.000 0.640 106 A CB -0.842 18.169 19.000 0.019 0.000 0.825 106 A HN 0.535 nan 8.150 nan 0.000 0.447 107 G N -0.082 108.734 108.800 0.026 0.000 2.527 107 G HA2 0.420 4.379 3.960 -0.002 0.000 0.248 107 G HA3 0.420 4.379 3.960 -0.002 0.000 0.248 107 G C 0.148 175.075 174.900 0.045 0.000 1.231 107 G CA 0.127 45.254 45.100 0.044 0.000 0.838 107 G HN 0.265 nan 8.290 nan 0.000 0.570 108 S N -0.286 115.439 115.700 0.041 0.000 2.617 108 S HA 0.207 4.676 4.470 -0.002 0.000 0.259 108 S C 0.895 175.532 174.600 0.062 0.000 1.301 108 S CA -0.519 57.708 58.200 0.045 0.000 0.984 108 S CB 0.418 63.636 63.200 0.030 0.000 0.954 108 S HN 0.537 nan 8.310 nan 0.000 0.572 109 R N 0.666 121.205 120.500 0.065 0.000 2.488 109 R HA 0.228 4.567 4.340 -0.002 0.000 0.317 109 R C 1.207 177.539 176.300 0.054 0.000 0.941 109 R CA 0.957 57.100 56.100 0.072 0.000 1.076 109 R CB -0.513 29.832 30.300 0.075 0.000 0.917 109 R HN 0.987 nan 8.270 nan 0.000 0.407 110 G N 1.607 110.442 108.800 0.058 0.000 2.184 110 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.206 110 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.206 110 G C 0.158 175.088 174.900 0.051 0.000 0.995 110 G CA 0.039 45.165 45.100 0.043 0.000 0.651 110 G HN 0.696 nan 8.290 nan 0.000 0.511 111 S N 0.263 116.001 115.700 0.064 0.000 2.589 111 S HA 0.691 5.160 4.470 -0.002 0.000 0.265 111 S C 0.851 175.503 174.600 0.086 0.000 1.342 111 S CA 0.475 58.717 58.200 0.070 0.000 1.005 111 S CB 1.648 64.892 63.200 0.074 0.000 0.909 111 S HN 1.927 nan 8.310 nan 0.000 0.555 112 A N 1.071 123.941 122.820 0.084 0.000 2.462 112 A HA 0.266 4.585 4.320 -0.002 0.000 0.243 112 A C 0.863 178.527 177.584 0.132 0.000 1.076 112 A CA -0.473 51.618 52.037 0.090 0.000 0.773 112 A CB -0.244 18.791 19.000 0.058 0.000 1.010 112 A HN 0.882 nan 8.150 nan 0.000 0.493 113 D N 1.009 121.502 120.400 0.156 0.000 2.178 113 D HA -0.104 4.535 4.640 -0.002 0.000 0.201 113 D C 1.757 178.184 176.300 0.211 0.000 0.980 113 D CA 2.275 56.399 54.000 0.205 0.000 0.842 113 D CB -0.123 40.803 40.800 0.210 0.000 0.948 113 D HN 0.710 nan 8.370 nan 0.000 0.472 114 T N -1.857 112.796 114.554 0.165 0.000 3.273 114 T HA 0.574 4.922 4.350 -0.002 0.000 0.254 114 T C 0.561 175.366 174.700 0.175 0.000 1.002 114 T CA -0.456 61.749 62.100 0.175 0.000 0.913 114 T CB -0.065 68.839 68.868 0.060 0.000 1.056 114 T HN 0.063 nan 8.240 nan 0.000 0.576 115 A N 1.663 124.602 122.820 0.200 0.000 2.425 115 A HA 0.444 4.763 4.320 -0.002 0.000 0.242 115 A C 0.664 178.445 177.584 0.328 0.000 1.077 115 A CA -0.671 51.517 52.037 0.252 0.000 0.781 115 A CB 0.128 19.246 19.000 0.196 0.000 1.020 115 A HN 0.657 nan 8.150 nan 0.000 0.494 116 R N 1.185 121.937 120.500 0.420 0.000 2.347 116 R HA 0.349 4.688 4.340 -0.002 0.000 0.304 116 R C -1.320 175.112 176.300 0.221 0.000 1.072 116 R CA 0.058 56.363 56.100 0.342 0.000 0.980 116 R CB 0.276 30.724 30.300 0.246 0.000 0.986 116 R HN 0.858 nan 8.270 nan 0.000 0.448 117 D N 2.157 122.663 120.400 0.176 0.000 2.710 117 D HA 0.125 4.764 4.640 -0.002 0.000 0.276 117 D C -1.089 175.235 176.300 0.041 0.000 1.267 117 D CA -0.463 53.573 54.000 0.061 0.000 0.772 117 D CB 1.808 42.565 40.800 -0.073 0.000 1.299 117 D HN 0.196 nan 8.370 nan 0.000 0.421 118 V N 1.533 121.503 119.914 0.094 0.000 2.924 118 V HA 0.239 4.358 4.120 -0.002 0.000 0.305 118 V C -0.134 175.968 176.094 0.013 0.000 1.073 118 V CA 0.330 62.723 62.300 0.155 0.000 1.098 118 V CB 0.693 32.644 31.823 0.213 0.000 1.000 118 V HN 0.483 nan 8.190 nan 0.000 0.484 119 H N 0.721 119.951 119.070 0.267 0.000 2.524 119 H HA 0.623 5.177 4.556 -0.002 0.000 0.353 119 H C 0.460 175.991 175.328 0.340 0.000 1.136 119 H CA 0.135 56.379 56.048 0.325 0.000 1.193 119 H CB 1.516 31.511 29.762 0.390 0.000 1.558 119 H HN 0.879 nan 8.280 nan 0.000 0.515 120 G N 0.793 109.868 108.800 0.458 0.000 2.476 120 G HA2 0.368 4.326 3.960 -0.002 0.000 0.269 120 G HA3 0.368 4.326 3.960 -0.002 0.000 0.269 120 G C -1.240 173.765 174.900 0.176 0.000 1.195 120 G CA -0.129 45.144 45.100 0.288 0.000 0.843 120 G HN 0.467 nan 8.290 nan 0.000 0.545 121 F N 1.754 121.596 119.950 -0.180 0.000 3.094 121 F HA 0.580 5.106 4.527 -0.001 0.000 0.385 121 F C -0.048 175.393 175.800 -0.598 0.000 1.231 121 F CA -1.343 56.445 58.000 -0.354 0.000 1.207 121 F CB 0.924 39.831 39.000 -0.154 0.000 1.703 121 F HN 0.666 nan 8.300 nan 0.000 0.610 122 A N 2.925 125.326 122.820 -0.698 0.000 2.271 122 A HA 0.741 5.060 4.320 -0.002 0.000 0.317 122 A C -0.322 176.637 177.584 -1.042 0.000 1.245 122 A CA -0.256 51.168 52.037 -1.021 0.000 0.857 122 A CB 0.459 18.421 19.000 -1.730 0.000 1.175 122 A HN 0.628 nan 8.150 nan 0.000 0.512 123 T N 0.188 114.315 114.554 -0.713 0.000 2.812 123 T HA 0.647 4.996 4.350 -0.002 0.000 0.282 123 T C -0.438 173.997 174.700 -0.442 0.000 0.990 123 T CA -0.719 61.015 62.100 -0.609 0.000 0.960 123 T CB 1.238 69.727 68.868 -0.631 0.000 0.948 123 T HN 0.762 nan 8.240 nan 0.000 0.438 124 R N 2.730 123.045 120.500 -0.309 0.000 2.393 124 R HA 0.602 4.941 4.340 -0.002 0.000 0.310 124 R C -1.497 174.433 176.300 -0.616 0.000 0.968 124 R CA -0.846 55.037 56.100 -0.361 0.000 0.867 124 R CB 0.638 30.705 30.300 -0.388 0.000 1.124 124 R HN 0.611 nan 8.270 nan 0.000 0.450 125 F N 4.459 124.129 119.950 -0.466 0.000 2.388 125 F HA 0.300 4.826 4.527 -0.001 0.000 0.358 125 F C -0.545 175.041 175.800 -0.357 0.000 1.122 125 F CA -0.638 57.131 58.000 -0.385 0.000 1.056 125 F CB 1.057 39.697 39.000 -0.601 0.000 1.155 125 F HN 0.474 nan 8.300 nan 0.000 0.461 126 Y N 1.805 122.110 120.300 0.007 0.000 2.636 126 Y HA 0.190 4.739 4.550 -0.002 0.000 0.334 126 Y C 1.164 177.060 175.900 -0.006 0.000 1.286 126 Y CA -0.801 57.271 58.100 -0.047 0.000 1.688 126 Y CB -0.431 37.968 38.460 -0.102 0.000 1.662 126 Y HN 0.564 nan 8.280 nan 0.000 0.465 127 T N -3.219 111.394 114.554 0.099 0.000 2.816 127 T HA 0.042 4.391 4.350 -0.002 0.000 0.282 127 T C 1.009 175.761 174.700 0.087 0.000 0.993 127 T CA -0.620 61.548 62.100 0.113 0.000 0.994 127 T CB 1.017 69.942 68.868 0.095 0.000 1.025 127 T HN 0.563 nan 8.240 nan 0.000 0.529 128 D N -0.587 119.873 120.400 0.100 0.000 2.363 128 D HA -0.017 4.622 4.640 -0.002 0.000 0.226 128 D C 0.806 177.138 176.300 0.053 0.000 1.020 128 D CA 0.497 54.537 54.000 0.068 0.000 0.892 128 D CB -0.189 40.656 40.800 0.075 0.000 0.900 128 D HN 0.845 nan 8.370 nan 0.000 0.531 129 E N -0.209 120.024 120.200 0.056 0.000 2.887 129 E HA 0.473 4.822 4.350 -0.002 0.000 0.206 129 E C 0.049 176.664 176.600 0.026 0.000 0.983 129 E CA -0.313 56.113 56.400 0.043 0.000 1.141 129 E CB 0.890 30.620 29.700 0.050 0.000 1.061 129 E HN 0.315 nan 8.360 nan 0.000 0.468 130 G N 1.220 110.027 108.800 0.011 0.000 2.484 130 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.685 130 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.685 130 G C -1.048 173.829 174.900 -0.038 0.000 1.294 130 G CA -1.218 43.869 45.100 -0.021 0.000 0.879 130 G HN 0.044 nan 8.290 nan 0.000 0.646 131 N N -0.387 118.243 118.700 -0.117 0.000 2.483 131 N HA 0.516 5.255 4.740 -0.002 0.000 0.264 131 N C -0.675 174.806 175.510 -0.048 0.000 1.197 131 N CA 0.180 53.113 53.050 -0.194 0.000 0.927 131 N CB 0.797 39.025 38.487 -0.432 0.000 1.065 131 N HN 0.549 nan 8.380 nan 0.000 0.461 132 F N 2.144 121.968 119.950 -0.211 0.000 2.477 132 F HA 0.368 4.894 4.527 -0.002 0.000 0.335 132 F C -1.045 174.706 175.800 -0.082 0.000 1.130 132 F CA -1.317 56.581 58.000 -0.170 0.000 0.948 132 F CB 0.986 39.788 39.000 -0.330 0.000 1.154 132 F HN 0.256 nan 8.300 nan 0.000 0.439 133 D N 7.052 127.197 120.400 -0.425 0.000 2.278 133 D HA 0.419 5.058 4.640 -0.002 0.000 0.245 133 D C -0.329 175.520 176.300 -0.752 0.000 1.052 133 D CA 0.053 53.797 54.000 -0.426 0.000 0.834 133 D CB 2.391 43.162 40.800 -0.048 0.000 1.194 133 D HN 0.447 nan 8.370 nan 0.000 0.481 134 I N 1.844 121.997 120.570 -0.695 0.000 2.328 134 I HA 0.180 4.349 4.170 -0.002 0.000 0.287 134 I C -0.274 175.597 176.117 -0.410 0.000 1.012 134 I CA -0.858 60.082 61.300 -0.600 0.000 1.195 134 I CB 1.501 39.140 38.000 -0.602 0.000 1.350 134 I HN -0.046 nan 8.210 nan 0.000 0.464 135 V N 6.527 126.232 119.914 -0.348 0.000 2.270 135 V HA 0.491 4.610 4.120 -0.002 0.000 0.263 135 V C 0.742 176.691 176.094 -0.241 0.000 1.066 135 V CA -0.258 61.814 62.300 -0.379 0.000 0.857 135 V CB 0.495 32.073 31.823 -0.409 0.000 1.099 135 V HN 0.902 nan 8.190 nan 0.000 0.476 136 G N 3.433 112.111 108.800 -0.204 0.000 2.887 136 G HA2 0.656 4.615 3.960 -0.002 0.000 0.277 136 G HA3 0.656 4.615 3.960 -0.002 0.000 0.277 136 G C -0.896 173.988 174.900 -0.027 0.000 1.346 136 G CA -0.610 44.431 45.100 -0.098 0.000 1.058 136 G HN 0.489 nan 8.290 nan 0.000 0.535 137 N N -0.852 117.872 118.700 0.041 0.000 2.697 137 N HA 0.219 4.958 4.740 -0.002 0.000 0.272 137 N C 0.438 176.098 175.510 0.249 0.000 1.381 137 N CA -0.742 52.399 53.050 0.151 0.000 0.797 137 N CB 1.606 40.137 38.487 0.074 0.000 1.523 137 N HN 0.550 nan 8.380 nan 0.000 0.518 138 N N 0.311 119.216 118.700 0.341 0.000 2.383 138 N HA 0.070 4.809 4.740 -0.002 0.000 0.192 138 N C -0.428 175.291 175.510 0.347 0.000 1.141 138 N CA 0.400 53.696 53.050 0.409 0.000 0.851 138 N CB 0.598 39.351 38.487 0.444 0.000 0.976 138 N HN 0.477 nan 8.380 nan 0.000 0.465 139 I N 0.994 121.585 120.570 0.035 0.000 2.545 139 I HA 0.280 4.449 4.170 -0.002 0.000 0.292 139 I C -1.825 173.700 176.117 -0.987 0.000 1.040 139 I CA -2.350 58.568 61.300 -0.636 0.000 1.068 139 I CB 3.045 40.723 38.000 -0.535 0.000 1.251 139 I HN -0.256 nan 8.210 nan 0.000 0.424 140 P HA 0.027 nan 4.420 nan 0.000 0.249 140 P C -0.138 176.608 177.300 -0.923 0.000 1.229 140 P CA 0.486 62.712 63.100 -1.456 0.000 0.788 140 P CB 0.215 30.837 31.700 -1.796 0.000 1.072 141 V N -3.947 115.362 119.914 -1.008 0.000 2.914 141 V HA 0.700 4.819 4.120 -0.002 0.000 0.314 141 V C -0.863 174.912 176.094 -0.532 0.000 1.084 141 V CA -1.321 60.540 62.300 -0.731 0.000 0.963 141 V CB 2.244 33.524 31.823 -0.906 0.000 1.025 141 V HN -0.168 nan 8.190 nan 0.000 0.432 142 F N 1.349 120.993 119.950 -0.510 0.000 2.575 142 F HA 0.718 5.244 4.527 -0.002 0.000 0.330 142 F C 0.685 176.310 175.800 -0.290 0.000 1.056 142 F CA -1.577 56.180 58.000 -0.405 0.000 0.964 142 F CB 2.016 40.895 39.000 -0.201 0.000 1.258 142 F HN 0.493 nan 8.300 nan 0.000 0.484 143 F N 2.339 121.643 119.950 -1.076 0.000 2.216 143 F HA -0.027 4.499 4.527 -0.002 0.000 0.300 143 F C 0.832 176.469 175.800 -0.272 0.000 1.085 143 F CA 1.341 58.960 58.000 -0.635 0.000 1.326 143 F CB -0.495 38.098 39.000 -0.679 0.000 1.027 143 F HN 0.187 nan 8.300 nan 0.000 0.497 144 I N -3.353 117.254 120.570 0.062 0.000 2.892 144 I HA 0.414 4.583 4.170 -0.002 0.000 0.306 144 I C 0.127 176.377 176.117 0.222 0.000 1.078 144 I CA -0.820 60.602 61.300 0.203 0.000 1.032 144 I CB 2.002 40.197 38.000 0.326 0.000 1.229 144 I HN -0.226 nan 8.210 nan 0.000 0.435 145 Q N 0.555 120.475 119.800 0.199 0.000 2.247 145 Q HA 0.269 4.607 4.340 -0.002 0.000 0.211 145 Q C -0.797 175.371 176.000 0.280 0.000 0.861 145 Q CA 0.120 56.058 55.803 0.224 0.000 0.949 145 Q CB 0.802 29.707 28.738 0.278 0.000 1.115 145 Q HN 0.603 nan 8.270 nan 0.000 0.507 146 D N -1.123 119.417 120.400 0.232 0.000 2.990 146 D HA 0.285 4.924 4.640 -0.002 0.000 0.227 146 D C -0.101 176.307 176.300 0.180 0.000 1.249 146 D CA -0.233 53.874 54.000 0.178 0.000 0.891 146 D CB 1.793 42.673 40.800 0.132 0.000 1.647 146 D HN -0.009 nan 8.370 nan 0.000 0.530 147 A N 3.850 126.748 122.820 0.129 0.000 2.024 147 A HA -0.135 4.184 4.320 -0.002 0.000 0.220 147 A C 2.137 179.808 177.584 0.144 0.000 1.164 147 A CA 0.852 52.959 52.037 0.116 0.000 0.643 147 A CB -0.451 18.570 19.000 0.034 0.000 0.806 147 A HN 0.728 nan 8.150 nan 0.000 0.451 148 I N -0.498 120.134 120.570 0.103 0.000 2.567 148 I HA -0.170 3.999 4.170 -0.002 0.000 0.257 148 I C 1.488 177.670 176.117 0.108 0.000 1.184 148 I CA 0.940 62.288 61.300 0.080 0.000 1.451 148 I CB 0.026 38.049 38.000 0.040 0.000 1.089 148 I HN 0.313 nan 8.210 nan 0.000 0.441 149 L N -0.646 120.673 121.223 0.160 0.000 2.599 149 L HA -0.077 4.262 4.340 -0.002 0.000 0.230 149 L C 2.000 178.968 176.870 0.163 0.000 1.141 149 L CA 0.029 54.973 54.840 0.173 0.000 0.877 149 L CB -0.476 41.730 42.059 0.246 0.000 1.009 149 L HN 0.216 nan 8.230 nan 0.000 0.447 150 F N 2.503 122.473 119.950 0.033 0.000 2.102 150 F HA -0.088 4.438 4.527 -0.002 0.000 0.298 150 F C -0.454 175.267 175.800 -0.132 0.000 1.105 150 F CA 1.297 59.304 58.000 0.012 0.000 1.239 150 F CB -1.182 37.850 39.000 0.055 0.000 0.991 150 F HN 0.076 nan 8.300 nan 0.000 0.474 151 P HA -0.117 nan 4.420 nan 0.000 0.220 151 P C 1.128 178.026 177.300 -0.671 0.000 1.148 151 P CA 1.644 64.436 63.100 -0.513 0.000 0.803 151 P CB -0.061 31.397 31.700 -0.404 0.000 0.782 152 D N -0.531 119.624 120.400 -0.408 0.000 2.084 152 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 152 D C 1.942 177.760 176.300 -0.803 0.000 0.985 152 D CA 0.972 54.736 54.000 -0.393 0.000 0.826 152 D CB -0.674 40.073 40.800 -0.088 0.000 0.978 152 D HN 0.068 nan 8.370 nan 0.000 0.456 153 L N 1.358 121.984 121.223 -0.995 0.000 1.989 153 L HA -0.183 4.155 4.340 -0.002 0.000 0.211 153 L C 2.119 178.486 176.870 -0.838 0.000 1.071 153 L CA 1.534 55.604 54.840 -1.282 0.000 0.749 153 L CB -0.480 41.174 42.059 -0.675 0.000 0.890 153 L HN -0.045 nan 8.230 nan 0.000 0.431 154 I N -0.728 119.420 120.570 -0.704 0.000 2.286 154 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 154 I C 2.554 178.516 176.117 -0.258 0.000 1.104 154 I CA 1.474 62.462 61.300 -0.519 0.000 1.397 154 I CB -1.633 35.979 38.000 -0.647 0.000 1.072 154 I HN 0.470 nan 8.210 nan 0.000 0.417 155 H N 0.595 119.457 119.070 -0.348 0.000 2.387 155 H HA -0.104 4.451 4.556 -0.002 0.000 0.299 155 H C 2.248 177.437 175.328 -0.232 0.000 1.099 155 H CA 1.037 56.945 56.048 -0.233 0.000 1.315 155 H CB 0.272 29.924 29.762 -0.182 0.000 1.380 155 H HN 0.343 nan 8.280 nan 0.000 0.513 156 A N 0.854 123.527 122.820 -0.245 0.000 1.898 156 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 156 A C 2.609 180.024 177.584 -0.282 0.000 1.181 156 A CA 1.678 53.534 52.037 -0.300 0.000 0.620 156 A CB -0.728 17.970 19.000 -0.504 0.000 0.819 156 A HN 0.340 nan 8.150 nan 0.000 0.442 157 V N -2.693 117.029 119.914 -0.319 0.000 2.649 157 V HA 0.054 4.173 4.120 -0.002 0.000 0.248 157 V C 0.927 177.066 176.094 0.074 0.000 1.054 157 V CA 0.568 62.753 62.300 -0.191 0.000 1.073 157 V CB -0.705 30.975 31.823 -0.239 0.000 0.699 157 V HN 0.279 nan 8.190 nan 0.000 0.463 158 K N 1.255 121.650 120.400 -0.008 0.000 2.187 158 K HA 0.285 4.604 4.320 -0.002 0.000 0.247 158 K C -2.281 174.303 176.600 -0.025 0.000 1.019 158 K CA -1.519 54.763 56.287 -0.008 0.000 0.893 158 K CB -0.223 32.253 32.500 -0.041 0.000 1.025 158 K HN 0.235 nan 8.250 nan 0.000 0.500 159 P HA 0.022 nan 4.420 nan 0.000 0.268 159 P C -0.411 176.812 177.300 -0.128 0.000 1.208 159 P CA 0.078 63.065 63.100 -0.188 0.000 0.777 159 P CB 0.444 32.067 31.700 -0.128 0.000 0.875 160 R N 1.252 121.672 120.500 -0.134 0.000 2.623 160 R HA 0.115 4.454 4.340 -0.002 0.000 0.271 160 R C 1.841 178.098 176.300 -0.071 0.000 1.043 160 R CA 0.520 56.582 56.100 -0.063 0.000 1.083 160 R CB -0.172 30.105 30.300 -0.037 0.000 0.974 160 R HN 0.673 nan 8.270 nan 0.000 0.436 161 G N 2.559 111.316 108.800 -0.071 0.000 2.462 161 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.220 161 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.220 161 G C 0.806 175.669 174.900 -0.061 0.000 1.121 161 G CA 1.017 46.067 45.100 -0.084 0.000 0.758 161 G HN 0.857 nan 8.290 nan 0.000 0.559 162 D N 1.092 121.464 120.400 -0.046 0.000 2.162 162 D HA -0.067 4.572 4.640 -0.002 0.000 0.205 162 D C 1.698 177.978 176.300 -0.034 0.000 0.964 162 D CA 1.267 55.246 54.000 -0.035 0.000 0.847 162 D CB -0.633 40.152 40.800 -0.025 0.000 0.988 162 D HN 0.468 nan 8.370 nan 0.000 0.480 163 N N -0.691 117.986 118.700 -0.038 0.000 2.159 163 N HA -0.009 4.730 4.740 -0.002 0.000 0.217 163 N C 0.090 175.575 175.510 -0.042 0.000 1.223 163 N CA -0.034 52.995 53.050 -0.034 0.000 0.896 163 N CB -0.181 38.289 38.487 -0.028 0.000 1.064 163 N HN 0.187 nan 8.380 nan 0.000 0.518 164 Q N 0.235 120.002 119.800 -0.056 0.000 2.452 164 Q HA -0.157 4.182 4.340 -0.002 0.000 0.318 164 Q C -1.272 174.686 176.000 -0.071 0.000 1.386 164 Q CA 0.505 56.269 55.803 -0.064 0.000 0.872 164 Q CB -1.369 27.340 28.738 -0.049 0.000 1.151 164 Q HN 0.606 nan 8.270 nan 0.000 0.417 165 I N 1.161 121.675 120.570 -0.093 0.000 2.608 165 I HA 0.579 4.748 4.170 -0.002 0.000 0.295 165 I C -2.346 173.637 176.117 -0.223 0.000 1.049 165 I CA -2.268 58.967 61.300 -0.108 0.000 1.063 165 I CB 2.307 40.269 38.000 -0.063 0.000 1.248 165 I HN 0.042 nan 8.210 nan 0.000 0.424 166 P HA 0.265 nan 4.420 nan 0.000 0.292 166 P C -1.506 175.734 177.300 -0.101 0.000 1.300 166 P CA -0.860 62.156 63.100 -0.140 0.000 0.900 166 P CB 1.546 33.200 31.700 -0.078 0.000 1.139 167 Q N 2.396 122.184 119.800 -0.020 0.000 2.313 167 Q HA 0.404 4.743 4.340 -0.002 0.000 0.266 167 Q C 0.308 176.342 176.000 0.057 0.000 0.989 167 Q CA 0.509 56.318 55.803 0.010 0.000 0.890 167 Q CB -0.588 28.166 28.738 0.025 0.000 1.200 167 Q HN 0.665 nan 8.270 nan 0.000 0.396 168 A N 2.542 125.399 122.820 0.060 0.000 2.560 168 A HA 0.103 4.421 4.320 -0.002 0.000 0.299 168 A C -0.221 177.458 177.584 0.158 0.000 1.484 168 A CA 1.042 53.139 52.037 0.099 0.000 0.749 168 A CB -1.910 17.152 19.000 0.103 0.000 1.072 168 A HN 1.421 nan 8.150 nan 0.000 0.426 169 A N -0.865 122.059 122.820 0.174 0.000 2.540 169 A HA 0.787 5.106 4.320 -0.002 0.000 0.297 169 A C 0.659 178.448 177.584 0.341 0.000 1.056 169 A CA 0.533 52.728 52.037 0.262 0.000 0.700 169 A CB 0.475 19.643 19.000 0.281 0.000 1.280 169 A HN 1.621 nan 8.150 nan 0.000 0.398 170 T N -0.782 113.966 114.554 0.324 0.000 3.107 170 T HA 0.355 4.704 4.350 -0.002 0.000 0.249 170 T C 0.911 175.852 174.700 0.401 0.000 1.096 170 T CA 0.841 63.094 62.100 0.254 0.000 1.012 170 T CB -0.006 68.981 68.868 0.198 0.000 0.977 170 T HN 1.514 nan 8.240 nan 0.000 0.527 171 A N 2.405 125.517 122.820 0.486 0.000 3.051 171 A HA 0.493 4.812 4.320 -0.002 0.000 0.257 171 A C 0.127 177.928 177.584 0.363 0.000 1.785 171 A CA -0.657 51.618 52.037 0.397 0.000 1.420 171 A CB -1.418 17.763 19.000 0.302 0.000 1.063 171 A HN 0.946 nan 8.150 nan 0.000 0.630 172 H N -4.169 115.032 119.070 0.217 0.000 3.042 172 H HA 0.484 5.039 4.556 -0.002 0.000 0.346 172 H C -0.231 175.186 175.328 0.148 0.000 1.294 172 H CA -0.778 55.340 56.048 0.116 0.000 1.141 172 H CB 0.275 30.074 29.762 0.062 0.000 1.872 172 H HN 0.052 nan 8.280 nan 0.000 0.541 173 D N 0.562 121.029 120.400 0.112 0.000 2.133 173 D HA -0.255 4.384 4.640 -0.002 0.000 0.192 173 D C 2.105 178.386 176.300 -0.033 0.000 1.001 173 D CA 3.006 57.036 54.000 0.050 0.000 0.844 173 D CB -0.187 40.644 40.800 0.052 0.000 0.944 173 D HN 0.601 nan 8.370 nan 0.000 0.447 174 S N 0.205 115.856 115.700 -0.082 0.000 2.382 174 S HA -0.111 4.357 4.470 -0.002 0.000 0.228 174 S C 2.117 176.514 174.600 -0.338 0.000 1.027 174 S CA 1.112 59.231 58.200 -0.135 0.000 0.991 174 S CB -0.499 62.674 63.200 -0.045 0.000 0.823 174 S HN 0.291 nan 8.310 nan 0.000 0.469 175 A N 0.986 123.421 122.820 -0.641 0.000 1.873 175 A HA 0.045 4.364 4.320 -0.002 0.000 0.215 175 A C 1.898 178.747 177.584 -1.224 0.000 1.186 175 A CA 1.214 52.645 52.037 -1.009 0.000 0.616 175 A CB -1.303 17.081 19.000 -1.028 0.000 0.823 175 A HN 0.731 nan 8.150 nan 0.000 0.442 176 W N -0.074 120.907 121.300 -0.532 0.000 2.467 176 W HA -0.005 4.654 4.660 -0.002 0.000 0.275 176 W C 1.855 178.290 176.519 -0.140 0.000 1.239 176 W CA 0.884 58.108 57.345 -0.202 0.000 1.266 176 W CB -0.211 29.231 29.460 -0.030 0.000 1.112 176 W HN 0.461 nan 8.180 nan 0.000 0.576 177 D N -0.272 120.127 120.400 -0.003 0.000 2.084 177 D HA -0.257 4.382 4.640 -0.002 0.000 0.194 177 D C 1.898 178.170 176.300 -0.046 0.000 0.990 177 D CA 1.357 55.357 54.000 0.000 0.000 0.826 177 D CB -0.541 40.255 40.800 -0.007 0.000 0.971 177 D HN 0.077 nan 8.370 nan 0.000 0.453 178 F N -0.015 119.757 119.950 -0.296 0.000 2.102 178 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 178 F C 1.971 177.663 175.800 -0.180 0.000 1.105 178 F CA 1.300 59.127 58.000 -0.289 0.000 1.239 178 F CB -0.420 38.319 39.000 -0.435 0.000 0.991 178 F HN -0.093 nan 8.300 nan 0.000 0.474 179 F N 0.734 120.606 119.950 -0.130 0.000 2.126 179 F HA -0.212 4.314 4.527 -0.002 0.000 0.299 179 F C 2.947 178.650 175.800 -0.161 0.000 1.096 179 F CA 1.301 59.172 58.000 -0.216 0.000 1.255 179 F CB -1.868 36.937 39.000 -0.324 0.000 0.997 179 F HN 0.128 nan 8.300 nan 0.000 0.479 180 S N -1.202 114.566 115.700 0.114 0.000 2.461 180 S HA -0.083 4.386 4.470 -0.002 0.000 0.228 180 S C 1.666 176.268 174.600 0.003 0.000 1.005 180 S CA 0.414 58.673 58.200 0.099 0.000 0.942 180 S CB -0.297 62.994 63.200 0.152 0.000 0.776 180 S HN 0.329 nan 8.310 nan 0.000 0.514 181 Q N 0.386 120.124 119.800 -0.103 0.000 2.389 181 Q HA 0.230 4.569 4.340 -0.002 0.000 0.204 181 Q C 0.439 176.302 176.000 -0.228 0.000 0.944 181 Q CA 0.762 56.479 55.803 -0.144 0.000 0.908 181 Q CB -0.027 28.613 28.738 -0.163 0.000 1.002 181 Q HN 0.651 nan 8.270 nan 0.000 0.493 182 Q N 0.676 120.263 119.800 -0.354 0.000 2.798 182 Q HA 0.187 4.526 4.340 -0.002 0.000 0.250 182 Q C -2.099 173.756 176.000 -0.242 0.000 1.006 182 Q CA -1.757 53.812 55.803 -0.389 0.000 0.759 182 Q CB 1.278 29.520 28.738 -0.828 0.000 1.201 182 Q HN -0.094 nan 8.270 nan 0.000 0.486 183 P HA -0.155 nan 4.420 nan 0.000 0.228 183 P C 0.784 177.862 177.300 -0.370 0.000 1.151 183 P CA 1.001 63.961 63.100 -0.233 0.000 0.770 183 P CB 0.266 31.833 31.700 -0.222 0.000 0.786 184 S N 0.310 115.834 115.700 -0.293 0.000 2.419 184 S HA -0.155 4.313 4.470 -0.002 0.000 0.235 184 S C 1.961 176.459 174.600 -0.170 0.000 1.019 184 S CA 1.522 59.573 58.200 -0.248 0.000 0.982 184 S CB -1.959 61.163 63.200 -0.131 0.000 0.789 184 S HN 0.191 nan 8.310 nan 0.000 0.490 185 V N -0.073 119.787 119.914 -0.090 0.000 2.913 185 V HA 0.038 4.157 4.120 -0.002 0.000 0.260 185 V C 2.127 178.176 176.094 -0.075 0.000 1.098 185 V CA 1.225 63.551 62.300 0.044 0.000 1.121 185 V CB -1.212 30.703 31.823 0.154 0.000 0.714 185 V HN 0.506 nan 8.190 nan 0.000 0.487 186 L N -0.124 121.011 121.223 -0.146 0.000 2.083 186 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 186 L C 2.746 179.579 176.870 -0.061 0.000 1.083 186 L CA 2.443 57.210 54.840 -0.123 0.000 0.752 186 L CB -0.990 40.987 42.059 -0.136 0.000 0.899 186 L HN 0.471 nan 8.230 nan 0.000 0.433 187 H N -0.349 118.596 119.070 -0.208 0.000 2.293 187 H HA -0.175 4.380 4.556 -0.002 0.000 0.300 187 H C 2.205 177.407 175.328 -0.210 0.000 1.082 187 H CA 1.694 57.638 56.048 -0.174 0.000 1.308 187 H CB 0.316 29.955 29.762 -0.205 0.000 1.375 187 H HN 0.223 nan 8.280 nan 0.000 0.495 188 T N 1.476 115.798 114.554 -0.386 0.000 2.759 188 T HA -0.162 4.187 4.350 -0.002 0.000 0.269 188 T C 2.000 176.439 174.700 -0.434 0.000 1.042 188 T CA 1.081 62.767 62.100 -0.691 0.000 1.140 188 T CB -0.349 67.689 68.868 -1.383 0.000 0.864 188 T HN 0.155 nan 8.240 nan 0.000 0.455 189 L N 0.733 121.792 121.223 -0.274 0.000 2.012 189 L HA -0.031 4.308 4.340 -0.002 0.000 0.210 189 L C 2.038 178.881 176.870 -0.044 0.000 1.073 189 L CA 1.580 56.306 54.840 -0.190 0.000 0.748 189 L CB -0.758 41.075 42.059 -0.377 0.000 0.891 189 L HN 0.122 nan 8.230 nan 0.000 0.431 190 L N -1.733 119.491 121.223 0.001 0.000 2.046 190 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 190 L C 2.181 179.079 176.870 0.047 0.000 1.077 190 L CA 1.836 56.737 54.840 0.101 0.000 0.747 190 L CB -1.092 41.074 42.059 0.179 0.000 0.896 190 L HN 0.350 nan 8.230 nan 0.000 0.432 191 W N -0.808 120.238 121.300 -0.424 0.000 2.358 191 W HA -0.162 4.497 4.660 -0.003 0.000 0.303 191 W C 2.560 179.110 176.519 0.051 0.000 1.208 191 W CA 1.561 58.716 57.345 -0.317 0.000 1.274 191 W CB -0.681 28.452 29.460 -0.546 0.000 1.138 191 W HN 0.115 nan 8.180 nan 0.000 0.515 192 A N -0.929 122.019 122.820 0.213 0.000 2.014 192 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 192 A C 1.877 179.599 177.584 0.230 0.000 1.163 192 A CA 1.227 53.397 52.037 0.221 0.000 0.652 192 A CB -0.473 18.617 19.000 0.149 0.000 0.808 192 A HN 0.093 nan 8.150 nan 0.000 0.449 193 M N -0.405 119.325 119.600 0.216 0.000 2.558 193 M HA 0.206 4.685 4.480 -0.002 0.000 0.255 193 M C 1.294 177.758 176.300 0.273 0.000 1.113 193 M CA 0.424 55.858 55.300 0.224 0.000 1.097 193 M CB -1.355 31.387 32.600 0.238 0.000 1.426 193 M HN 0.413 nan 8.290 nan 0.000 0.488 194 A N -0.128 122.891 122.820 0.332 0.000 2.301 194 A HA 0.586 4.904 4.320 -0.002 0.000 0.287 194 A C 1.616 179.379 177.584 0.299 0.000 1.274 194 A CA 0.171 52.424 52.037 0.359 0.000 0.865 194 A CB -0.698 18.570 19.000 0.448 0.000 1.324 194 A HN 0.397 nan 8.150 nan 0.000 0.508 195 G N -1.679 107.263 108.800 0.237 0.000 2.479 195 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.220 195 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.220 195 G C 1.080 175.958 174.900 -0.036 0.000 1.115 195 G CA 1.211 46.352 45.100 0.068 0.000 0.757 195 G HN 0.773 nan 8.290 nan 0.000 0.560 196 H N 0.429 119.618 119.070 0.198 0.000 2.491 196 H HA -0.036 4.519 4.556 -0.002 0.000 0.290 196 H C 2.731 178.222 175.328 0.271 0.000 1.050 196 H CA 0.983 57.175 56.048 0.239 0.000 1.309 196 H CB -0.340 29.667 29.762 0.409 0.000 1.392 196 H HN 0.407 nan 8.280 nan 0.000 0.554 197 G N 1.094 110.125 108.800 0.385 0.000 2.511 197 G HA2 0.006 3.965 3.960 -0.002 0.000 0.217 197 G HA3 0.006 3.965 3.960 -0.002 0.000 0.217 197 G C 1.068 176.228 174.900 0.433 0.000 1.133 197 G CA 0.393 45.733 45.100 0.400 0.000 0.792 197 G HN 0.462 nan 8.290 nan 0.000 0.539 198 I N -1.641 119.101 120.570 0.287 0.000 2.926 198 I HA 0.362 4.531 4.170 -0.002 0.000 0.295 198 I C -2.888 173.228 176.117 -0.001 0.000 1.463 198 I CA -2.539 58.910 61.300 0.249 0.000 0.892 198 I CB 1.802 40.008 38.000 0.344 0.000 1.874 198 I HN -0.235 nan 8.210 nan 0.000 0.620 199 P HA 0.133 nan 4.420 nan 0.000 0.274 199 P C 0.544 177.469 177.300 -0.625 0.000 1.237 199 P CA -0.263 62.623 63.100 -0.358 0.000 0.793 199 P CB 1.391 32.903 31.700 -0.313 0.000 0.977 200 R N 1.777 121.812 120.500 -0.776 0.000 2.115 200 R HA -0.020 4.319 4.340 -0.002 0.000 0.230 200 R C 0.556 176.691 176.300 -0.275 0.000 1.111 200 R CA 1.752 57.295 56.100 -0.928 0.000 0.976 200 R CB -0.483 29.391 30.300 -0.710 0.000 0.870 200 R HN 0.688 nan 8.270 nan 0.000 0.445 201 S N -3.356 112.219 115.700 -0.209 0.000 2.636 201 S HA 0.256 4.725 4.470 -0.002 0.000 0.266 201 S C -0.002 174.410 174.600 -0.313 0.000 1.147 201 S CA -0.810 57.271 58.200 -0.198 0.000 0.815 201 S CB -0.244 62.974 63.200 0.030 0.000 1.119 201 S HN -0.036 nan 8.310 nan 0.000 0.470 202 F N 1.214 121.018 119.950 -0.244 0.000 2.502 202 F HA 0.270 4.796 4.527 -0.002 0.000 0.298 202 F C 2.428 177.984 175.800 -0.407 0.000 1.111 202 F CA 0.458 58.122 58.000 -0.560 0.000 1.445 202 F CB -0.398 37.936 39.000 -1.110 0.000 1.081 202 F HN 0.488 nan 8.300 nan 0.000 0.558 203 R N -0.995 119.415 120.500 -0.151 0.000 2.236 203 R HA -0.010 4.329 4.340 -0.002 0.000 0.208 203 R C 0.189 176.194 176.300 -0.491 0.000 1.036 203 R CA 0.730 56.654 56.100 -0.294 0.000 1.001 203 R CB -0.388 29.607 30.300 -0.508 0.000 0.896 203 R HN 0.370 nan 8.270 nan 0.000 0.464 204 H N -0.296 118.722 119.070 -0.086 0.000 2.490 204 H HA 0.180 4.735 4.556 -0.002 0.000 0.285 204 H C -0.453 174.857 175.328 -0.030 0.000 1.127 204 H CA -0.565 55.403 56.048 -0.134 0.000 0.993 204 H CB 0.581 30.179 29.762 -0.273 0.000 1.653 204 H HN -0.055 nan 8.280 nan 0.000 0.557 205 V N -2.638 117.408 119.914 0.220 0.000 3.102 205 V HA 0.547 4.665 4.120 -0.002 0.000 0.312 205 V C -0.342 176.067 176.094 0.525 0.000 1.135 205 V CA -1.210 61.288 62.300 0.329 0.000 1.022 205 V CB 2.488 34.502 31.823 0.318 0.000 1.056 205 V HN 0.108 nan 8.190 nan 0.000 0.436 206 N N 0.720 119.665 118.700 0.408 0.000 2.476 206 N HA 0.768 5.507 4.740 -0.002 0.000 0.276 206 N C -0.036 175.435 175.510 -0.064 0.000 1.204 206 N CA 0.331 53.527 53.050 0.243 0.000 0.974 206 N CB 1.856 40.350 38.487 0.012 0.000 1.204 206 N HN 1.229 nan 8.380 nan 0.000 0.543 207 G N -0.506 107.906 108.800 -0.646 0.000 2.498 207 G HA2 0.758 4.717 3.960 -0.002 0.000 0.312 207 G HA3 0.758 4.717 3.960 -0.002 0.000 0.312 207 G C -1.515 172.778 174.900 -1.012 0.000 1.230 207 G CA -0.386 44.080 45.100 -1.057 0.000 0.968 207 G HN 0.323 nan 8.290 nan 0.000 0.481 208 F N -0.772 118.996 119.950 -0.303 0.000 2.608 208 F HA 0.483 5.008 4.527 -0.002 0.000 0.309 208 F C 1.073 176.744 175.800 -0.215 0.000 1.103 208 F CA -0.570 57.250 58.000 -0.300 0.000 0.954 208 F CB 2.540 41.325 39.000 -0.358 0.000 1.267 208 F HN 0.609 nan 8.300 nan 0.000 0.444 209 G N 0.502 109.332 108.800 0.049 0.000 2.650 209 G HA2 0.227 4.186 3.960 -0.002 0.000 0.214 209 G HA3 0.227 4.186 3.960 -0.002 0.000 0.214 209 G C 1.053 176.006 174.900 0.088 0.000 1.136 209 G CA 0.852 46.042 45.100 0.150 0.000 0.789 209 G HN 0.689 nan 8.290 nan 0.000 0.536 210 V N -0.039 119.839 119.914 -0.060 0.000 0.558 210 V HA -0.319 3.800 4.120 -0.002 0.000 0.092 210 V C 1.030 176.978 176.094 -0.244 0.000 2.022 210 V CA 2.031 64.164 62.300 -0.278 0.000 3.478 210 V CB -1.557 29.976 31.823 -0.484 0.000 0.770 210 V HN 0.611 nan 8.190 nan 0.000 0.801 211 H N 1.239 120.296 119.070 -0.022 0.000 2.690 211 H HA 0.340 4.894 4.556 -0.002 0.000 0.365 211 H C 0.420 175.658 175.328 -0.150 0.000 1.142 211 H CA 0.794 56.733 56.048 -0.183 0.000 1.417 211 H CB 0.416 29.884 29.762 -0.489 0.000 1.446 211 H HN 0.544 nan 8.280 nan 0.000 0.599 212 T N 3.769 118.305 114.554 -0.030 0.000 2.834 212 T HA 0.201 4.549 4.350 -0.002 0.000 0.298 212 T C 0.184 174.775 174.700 -0.182 0.000 0.966 212 T CA 0.111 62.196 62.100 -0.025 0.000 1.141 212 T CB -0.235 68.641 68.868 0.015 0.000 0.905 212 T HN 0.218 nan 8.240 nan 0.000 0.535 213 F N 1.184 121.147 119.950 0.021 0.000 2.572 213 F HA 0.595 5.121 4.527 -0.002 0.000 0.342 213 F C 1.000 176.775 175.800 -0.042 0.000 1.064 213 F CA -1.334 56.692 58.000 0.043 0.000 1.008 213 F CB 1.402 40.485 39.000 0.138 0.000 1.303 213 F HN 0.202 nan 8.300 nan 0.000 0.492 214 R N 1.047 121.654 120.500 0.178 0.000 2.460 214 R HA 0.621 4.960 4.340 -0.002 0.000 0.303 214 R C -1.362 174.931 176.300 -0.010 0.000 0.968 214 R CA -0.738 55.383 56.100 0.036 0.000 0.889 214 R CB 1.400 31.698 30.300 -0.002 0.000 1.123 214 R HN 0.475 nan 8.270 nan 0.000 0.455 215 L N 3.037 124.225 121.223 -0.060 0.000 2.322 215 L HA 0.589 4.928 4.340 -0.002 0.000 0.279 215 L C -0.609 176.202 176.870 -0.099 0.000 1.036 215 L CA -1.033 53.751 54.840 -0.092 0.000 0.807 215 L CB 1.845 43.843 42.059 -0.101 0.000 1.226 215 L HN 0.288 nan 8.230 nan 0.000 0.433 216 V N 0.504 120.336 119.914 -0.137 0.000 2.638 216 V HA 0.388 4.507 4.120 -0.002 0.000 0.306 216 V C 0.218 176.269 176.094 -0.072 0.000 1.052 216 V CA -0.748 61.471 62.300 -0.134 0.000 0.885 216 V CB 1.977 33.611 31.823 -0.315 0.000 0.999 216 V HN 0.895 nan 8.190 nan 0.000 0.424 217 T N -0.677 113.882 114.554 0.010 0.000 2.824 217 T HA 0.232 4.581 4.350 -0.002 0.000 0.277 217 T C 0.769 175.555 174.700 0.144 0.000 0.975 217 T CA -0.474 61.654 62.100 0.046 0.000 0.966 217 T CB 0.995 69.884 68.868 0.035 0.000 1.054 217 T HN 0.576 nan 8.240 nan 0.000 0.533 218 D N 0.992 121.457 120.400 0.108 0.000 2.182 218 D HA -0.118 4.521 4.640 -0.002 0.000 0.201 218 D C 1.410 177.723 176.300 0.022 0.000 0.986 218 D CA 1.497 55.560 54.000 0.105 0.000 0.847 218 D CB -0.180 40.638 40.800 0.029 0.000 0.942 218 D HN 0.836 nan 8.370 nan 0.000 0.467 219 D N -1.159 119.253 120.400 0.020 0.000 2.325 219 D HA 0.126 4.765 4.640 -0.002 0.000 0.225 219 D C 1.409 177.716 176.300 0.012 0.000 1.096 219 D CA 0.597 54.584 54.000 -0.022 0.000 0.844 219 D CB 0.018 40.806 40.800 -0.020 0.000 0.925 219 D HN 0.209 nan 8.370 nan 0.000 0.513 220 G N 0.271 109.139 108.800 0.114 0.000 2.157 220 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.239 220 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.239 220 G C 0.089 175.044 174.900 0.092 0.000 0.982 220 G CA -0.048 45.157 45.100 0.175 0.000 0.650 220 G HN 0.446 nan 8.290 nan 0.000 0.527 221 K N 1.308 121.741 120.400 0.054 0.000 2.270 221 K HA 0.531 4.850 4.320 -0.002 0.000 0.276 221 K C 0.654 177.261 176.600 0.010 0.000 1.023 221 K CA 0.588 56.890 56.287 0.025 0.000 0.955 221 K CB 0.885 33.395 32.500 0.016 0.000 0.975 221 K HN 0.386 nan 8.250 nan 0.000 0.471 222 T N -0.406 114.147 114.554 -0.001 0.000 2.907 222 T HA 0.513 4.861 4.350 -0.002 0.000 0.292 222 T C -0.656 174.034 174.700 -0.017 0.000 1.043 222 T CA -1.170 60.919 62.100 -0.018 0.000 1.003 222 T CB 1.686 70.541 68.868 -0.021 0.000 1.084 222 T HN 0.202 nan 8.240 nan 0.000 0.483 223 K N 1.596 121.979 120.400 -0.027 0.000 2.385 223 K HA 0.532 4.851 4.320 -0.002 0.000 0.248 223 K C -0.784 175.798 176.600 -0.030 0.000 0.955 223 K CA -0.784 55.488 56.287 -0.025 0.000 0.816 223 K CB 2.541 35.021 32.500 -0.032 0.000 1.250 223 K HN 0.650 nan 8.250 nan 0.000 0.434 224 L N 1.969 123.181 121.223 -0.018 0.000 2.292 224 L HA 0.488 4.827 4.340 -0.002 0.000 0.284 224 L C 0.247 177.095 176.870 -0.036 0.000 1.065 224 L CA -1.064 53.769 54.840 -0.012 0.000 0.806 224 L CB 1.222 43.288 42.059 0.012 0.000 1.175 224 L HN 0.346 nan 8.230 nan 0.000 0.431 225 V N 0.005 119.872 119.914 -0.078 0.000 2.962 225 V HA 0.643 4.762 4.120 -0.002 0.000 0.313 225 V C -0.791 175.211 176.094 -0.153 0.000 1.099 225 V CA -1.012 61.182 62.300 -0.176 0.000 0.971 225 V CB 2.265 33.843 31.823 -0.408 0.000 1.028 225 V HN 0.553 nan 8.190 nan 0.000 0.430 226 K N 2.436 122.767 120.400 -0.114 0.000 2.206 226 K HA 0.598 4.917 4.320 -0.002 0.000 0.264 226 K C -1.285 175.234 176.600 -0.134 0.000 0.967 226 K CA -0.261 55.995 56.287 -0.052 0.000 0.844 226 K CB 1.846 34.392 32.500 0.078 0.000 1.099 226 K HN 0.688 nan 8.250 nan 0.000 0.441 227 F N 2.348 122.298 119.950 0.001 0.000 2.396 227 F HA 0.244 4.771 4.527 0.000 0.000 0.343 227 F C 1.117 176.727 175.800 -0.317 0.000 1.104 227 F CA 0.029 57.933 58.000 -0.159 0.000 1.161 227 F CB 0.741 39.576 39.000 -0.275 0.000 1.146 227 F HN 0.275 nan 8.300 nan 0.000 0.522 228 H N 1.638 120.623 119.070 -0.142 0.000 2.637 228 H HA 0.203 4.758 4.556 -0.002 0.000 0.363 228 H C -1.455 173.603 175.328 -0.450 0.000 1.131 228 H CA -0.922 54.958 56.048 -0.280 0.000 1.183 228 H CB 1.724 31.400 29.762 -0.143 0.000 1.637 228 H HN 0.682 nan 8.280 nan 0.000 0.531 229 W N 3.088 124.204 121.300 -0.307 0.000 2.296 229 W HA 0.274 4.934 4.660 -0.000 0.000 0.316 229 W C -0.164 176.358 176.519 0.005 0.000 1.022 229 W CA -0.819 56.414 57.345 -0.186 0.000 1.324 229 W CB 1.065 30.155 29.460 -0.616 0.000 1.227 229 W HN 0.132 nan 8.180 nan 0.000 0.409 230 K N 2.790 123.412 120.400 0.370 0.000 2.267 230 K HA 0.298 4.617 4.320 -0.002 0.000 0.282 230 K C 0.466 177.237 176.600 0.284 0.000 1.078 230 K CA -0.359 56.088 56.287 0.267 0.000 0.903 230 K CB 1.084 33.681 32.500 0.162 0.000 1.111 230 K HN 0.641 nan 8.250 nan 0.000 0.475 231 G N 2.566 111.483 108.800 0.194 0.000 2.398 231 G HA2 0.163 4.122 3.960 -0.002 0.000 0.246 231 G HA3 0.163 4.122 3.960 -0.002 0.000 0.246 231 G C 0.769 175.529 174.900 -0.233 0.000 1.289 231 G CA -0.462 44.467 45.100 -0.284 0.000 0.869 231 G HN 0.596 nan 8.290 nan 0.000 0.543 232 L N 1.368 122.372 121.223 -0.364 0.000 2.607 232 L HA 0.093 4.432 4.340 -0.002 0.000 0.228 232 L C 2.284 179.032 176.870 -0.203 0.000 1.123 232 L CA 0.164 54.886 54.840 -0.196 0.000 0.890 232 L CB 0.146 42.128 42.059 -0.128 0.000 1.103 232 L HN 0.443 nan 8.230 nan 0.000 0.468 233 Q N 0.461 120.086 119.800 -0.292 0.000 2.259 233 Q HA 0.334 4.673 4.340 -0.002 0.000 0.201 233 Q C 0.901 176.855 176.000 -0.077 0.000 0.938 233 Q CA 0.793 56.467 55.803 -0.214 0.000 0.872 233 Q CB 0.501 28.999 28.738 -0.399 0.000 0.971 233 Q HN 0.350 nan 8.270 nan 0.000 0.494 234 G N 0.084 108.842 108.800 -0.069 0.000 2.484 234 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.685 234 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.685 234 G C -1.429 173.467 174.900 -0.008 0.000 1.294 234 G CA -1.073 44.008 45.100 -0.030 0.000 0.879 234 G HN -0.015 nan 8.290 nan 0.000 0.646 235 K N 0.140 120.507 120.400 -0.055 0.000 2.234 235 K HA 0.664 4.982 4.320 -0.002 0.000 0.282 235 K C 0.263 176.676 176.600 -0.311 0.000 1.039 235 K CA 0.335 56.560 56.287 -0.103 0.000 0.928 235 K CB 1.528 33.996 32.500 -0.054 0.000 1.039 235 K HN 1.191 nan 8.250 nan 0.000 0.470 236 A N 2.017 124.565 122.820 -0.454 0.000 2.427 236 A HA 0.626 4.945 4.320 -0.002 0.000 0.298 236 A C -1.026 176.158 177.584 -0.667 0.000 1.036 236 A CA -0.620 50.918 52.037 -0.831 0.000 0.701 236 A CB 1.678 19.760 19.000 -1.529 0.000 1.250 236 A HN 0.536 nan 8.150 nan 0.000 0.412 237 S N 0.360 115.726 115.700 -0.556 0.000 2.588 237 S HA 0.817 5.286 4.470 -0.002 0.000 0.275 237 S C -1.018 173.583 174.600 0.002 0.000 1.130 237 S CA -0.366 57.572 58.200 -0.436 0.000 0.855 237 S CB 0.770 63.621 63.200 -0.581 0.000 1.116 237 S HN 0.482 nan 8.310 nan 0.000 0.472 238 F N 1.440 121.448 119.950 0.096 0.000 2.362 238 F HA 0.549 5.075 4.527 -0.002 0.000 0.311 238 F C 0.750 176.536 175.800 -0.022 0.000 1.161 238 F CA -1.158 56.867 58.000 0.042 0.000 1.085 238 F CB 0.377 39.316 39.000 -0.101 0.000 1.311 238 F HN 0.347 nan 8.300 nan 0.000 0.524 239 V N -0.757 119.147 119.914 -0.016 0.000 2.973 239 V HA 0.190 4.308 4.120 -0.002 0.000 0.314 239 V C 0.813 176.806 176.094 -0.167 0.000 1.066 239 V CA -1.083 61.014 62.300 -0.338 0.000 1.021 239 V CB 1.400 32.848 31.823 -0.625 0.000 1.076 239 V HN 1.000 nan 8.190 nan 0.000 0.462 240 W N 1.859 122.964 121.300 -0.324 0.000 2.335 240 W HA -0.170 4.489 4.660 -0.002 0.000 0.311 240 W C 2.225 178.555 176.519 -0.316 0.000 1.213 240 W CA 2.300 59.480 57.345 -0.274 0.000 1.274 240 W CB 0.127 29.414 29.460 -0.289 0.000 1.148 240 W HN 0.961 nan 8.180 nan 0.000 0.498 241 E N 0.720 120.674 120.200 -0.409 0.000 2.153 241 E HA -0.307 4.042 4.350 -0.002 0.000 0.194 241 E C 1.769 177.931 176.600 -0.729 0.000 0.988 241 E CA 1.834 57.941 56.400 -0.489 0.000 0.811 241 E CB -1.022 28.631 29.700 -0.078 0.000 0.746 241 E HN 0.593 nan 8.360 nan 0.000 0.466 242 E N 1.346 120.939 120.200 -1.012 0.000 2.076 242 E HA -0.070 4.279 4.350 -0.002 0.000 0.190 242 E C 2.134 178.092 176.600 -1.069 0.000 0.979 242 E CA 0.931 56.454 56.400 -1.462 0.000 0.807 242 E CB -0.115 28.706 29.700 -1.464 0.000 0.761 242 E HN 0.252 nan 8.360 nan 0.000 0.454 243 A N 1.077 123.397 122.820 -0.832 0.000 1.902 243 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 243 A C 2.134 179.326 177.584 -0.653 0.000 1.181 243 A CA 1.680 53.325 52.037 -0.653 0.000 0.623 243 A CB -0.558 18.307 19.000 -0.225 0.000 0.818 243 A HN 0.366 nan 8.150 nan 0.000 0.443 244 Q N -1.168 118.119 119.800 -0.854 0.000 2.084 244 Q HA -0.257 4.082 4.340 -0.002 0.000 0.202 244 Q C 2.345 178.079 176.000 -0.443 0.000 0.978 244 Q CA 1.758 57.138 55.803 -0.706 0.000 0.844 244 Q CB -0.180 28.063 28.738 -0.825 0.000 0.898 244 Q HN 0.854 nan 8.270 nan 0.000 0.426 245 Q N -0.073 119.461 119.800 -0.444 0.000 2.124 245 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 245 Q C 1.734 177.562 176.000 -0.287 0.000 0.977 245 Q CA 1.722 57.359 55.803 -0.278 0.000 0.850 245 Q CB 0.141 28.777 28.738 -0.169 0.000 0.901 245 Q HN 0.299 nan 8.270 nan 0.000 0.429 246 T N 0.281 114.572 114.554 -0.438 0.000 2.788 246 T HA -0.101 4.248 4.350 -0.002 0.000 0.268 246 T C 1.759 176.314 174.700 -0.242 0.000 1.044 246 T CA 1.079 62.922 62.100 -0.428 0.000 1.139 246 T CB -0.352 68.072 68.868 -0.741 0.000 0.867 246 T HN 0.458 nan 8.240 nan 0.000 0.454 247 A N 1.274 123.959 122.820 -0.226 0.000 1.972 247 A HA 0.119 4.438 4.320 -0.002 0.000 0.219 247 A C 2.549 180.087 177.584 -0.076 0.000 1.169 247 A CA 1.732 53.701 52.037 -0.114 0.000 0.635 247 A CB -1.117 17.816 19.000 -0.111 0.000 0.810 247 A HN 0.524 nan 8.150 nan 0.000 0.446 248 G N -1.152 107.588 108.800 -0.099 0.000 2.494 248 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.216 248 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.216 248 G C 1.596 176.469 174.900 -0.044 0.000 1.140 248 G CA 0.611 45.675 45.100 -0.060 0.000 0.801 248 G HN 0.391 nan 8.290 nan 0.000 0.536 249 K N -0.374 119.990 120.400 -0.061 0.000 2.276 249 K HA 0.085 4.404 4.320 -0.002 0.000 0.198 249 K C 0.066 176.661 176.600 -0.009 0.000 1.052 249 K CA 0.191 56.455 56.287 -0.038 0.000 0.984 249 K CB 0.370 32.835 32.500 -0.058 0.000 0.836 249 K HN 0.219 nan 8.250 nan 0.000 0.490 250 N N 0.005 118.707 118.700 0.003 0.000 2.732 250 N HA 0.200 4.939 4.740 -0.002 0.000 0.247 250 N C -0.150 175.412 175.510 0.087 0.000 1.305 250 N CA 0.045 53.135 53.050 0.067 0.000 0.762 250 N CB 1.132 39.713 38.487 0.157 0.000 1.361 250 N HN -0.047 nan 8.380 nan 0.000 0.545 251 A N 1.381 124.236 122.820 0.058 0.000 2.076 251 A HA -0.102 4.217 4.320 -0.002 0.000 0.220 251 A C 0.911 178.561 177.584 0.109 0.000 1.160 251 A CA 1.300 53.378 52.037 0.068 0.000 0.653 251 A CB 0.005 19.032 19.000 0.046 0.000 0.801 251 A HN 0.597 nan 8.150 nan 0.000 0.455 252 D N -1.688 118.778 120.400 0.109 0.000 2.358 252 D HA 0.111 4.750 4.640 -0.002 0.000 0.224 252 D C 0.917 177.304 176.300 0.144 0.000 1.123 252 D CA -0.260 53.806 54.000 0.110 0.000 0.833 252 D CB -0.129 40.700 40.800 0.048 0.000 0.946 252 D HN 0.460 nan 8.370 nan 0.000 0.505 253 F N 1.578 121.551 119.950 0.039 0.000 2.091 253 F HA -0.251 4.275 4.527 -0.002 0.000 0.299 253 F C 2.095 177.925 175.800 0.049 0.000 1.103 253 F CA 1.654 59.679 58.000 0.041 0.000 1.228 253 F CB 0.002 39.026 39.000 0.041 0.000 0.984 253 F HN -0.128 nan 8.300 nan 0.000 0.477 254 M N 0.014 119.696 119.600 0.137 0.000 2.236 254 M HA -0.076 4.403 4.480 -0.002 0.000 0.266 254 M C 2.239 178.578 176.300 0.065 0.000 1.070 254 M CA 1.584 56.841 55.300 -0.072 0.000 1.137 254 M CB -0.377 31.988 32.600 -0.393 0.000 1.378 254 M HN 0.151 nan 8.290 nan 0.000 0.426 255 R N 0.479 121.105 120.500 0.210 0.000 2.115 255 R HA -0.161 4.178 4.340 -0.002 0.000 0.230 255 R C 1.989 178.395 176.300 0.177 0.000 1.111 255 R CA 1.543 57.806 56.100 0.271 0.000 0.976 255 R CB -0.693 29.767 30.300 0.266 0.000 0.870 255 R HN 0.430 nan 8.270 nan 0.000 0.445 256 Q N 1.087 120.928 119.800 0.067 0.000 2.079 256 Q HA -0.213 4.126 4.340 -0.002 0.000 0.200 256 Q C 1.864 177.888 176.000 0.039 0.000 0.974 256 Q CA 1.957 57.786 55.803 0.044 0.000 0.840 256 Q CB -0.176 28.540 28.738 -0.037 0.000 0.898 256 Q HN 0.506 nan 8.270 nan 0.000 0.430 257 D N 0.009 120.340 120.400 -0.115 0.000 2.104 257 D HA -0.201 4.438 4.640 -0.002 0.000 0.194 257 D C 2.001 178.312 176.300 0.019 0.000 0.994 257 D CA 1.147 55.071 54.000 -0.127 0.000 0.830 257 D CB 0.049 40.686 40.800 -0.271 0.000 0.959 257 D HN 0.314 nan 8.370 nan 0.000 0.452 258 L N 0.070 121.352 121.223 0.099 0.000 2.027 258 L HA -0.055 4.284 4.340 -0.002 0.000 0.206 258 L C 2.341 179.314 176.870 0.171 0.000 1.074 258 L CA 1.402 56.332 54.840 0.149 0.000 0.745 258 L CB -1.113 41.087 42.059 0.235 0.000 0.898 258 L HN 0.044 nan 8.230 nan 0.000 0.433 259 F N 0.241 120.242 119.950 0.085 0.000 2.069 259 F HA -0.285 4.240 4.527 -0.002 0.000 0.298 259 F C 2.488 178.331 175.800 0.071 0.000 1.113 259 F CA 2.111 60.164 58.000 0.089 0.000 1.214 259 F CB -0.283 38.770 39.000 0.088 0.000 0.978 259 F HN 0.205 nan 8.300 nan 0.000 0.474 260 Q N -0.406 119.505 119.800 0.185 0.000 2.124 260 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 260 Q C 2.350 178.337 176.000 -0.023 0.000 0.977 260 Q CA 1.734 57.578 55.803 0.069 0.000 0.850 260 Q CB -0.297 28.511 28.738 0.116 0.000 0.901 260 Q HN 0.369 nan 8.270 nan 0.000 0.429 261 S N 0.792 116.490 115.700 -0.003 0.000 2.368 261 S HA -0.118 4.350 4.470 -0.002 0.000 0.225 261 S C 1.925 176.513 174.600 -0.020 0.000 1.030 261 S CA 0.970 59.160 58.200 -0.018 0.000 0.999 261 S CB -0.153 63.045 63.200 -0.002 0.000 0.844 261 S HN 0.295 nan 8.310 nan 0.000 0.459 262 I N 1.408 121.985 120.570 0.012 0.000 2.286 262 I HA -0.152 4.017 4.170 -0.002 0.000 0.245 262 I C 2.607 178.746 176.117 0.035 0.000 1.104 262 I CA 0.880 62.253 61.300 0.122 0.000 1.397 262 I CB -0.312 37.744 38.000 0.093 0.000 1.072 262 I HN 0.222 nan 8.210 nan 0.000 0.417 263 Q N 0.662 120.358 119.800 -0.173 0.000 2.135 263 Q HA -0.142 4.197 4.340 -0.002 0.000 0.204 263 Q C 2.278 178.228 176.000 -0.083 0.000 0.981 263 Q CA 1.753 57.450 55.803 -0.176 0.000 0.856 263 Q CB -0.418 28.139 28.738 -0.302 0.000 0.902 263 Q HN 0.552 nan 8.270 nan 0.000 0.425 264 A N -0.431 122.335 122.820 -0.091 0.000 2.235 264 A HA 0.288 4.607 4.320 -0.002 0.000 0.208 264 A C 1.455 178.926 177.584 -0.188 0.000 1.172 264 A CA 0.996 52.974 52.037 -0.099 0.000 0.786 264 A CB -0.280 18.674 19.000 -0.076 0.000 0.804 264 A HN 0.429 nan 8.150 nan 0.000 0.479 265 G N -0.660 107.966 108.800 -0.291 0.000 2.143 265 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.248 265 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.248 265 G C 0.269 174.594 174.900 -0.959 0.000 0.991 265 G CA 0.300 44.942 45.100 -0.764 0.000 0.689 265 G HN 0.587 nan 8.290 nan 0.000 0.522 266 R N 0.134 120.321 120.500 -0.521 0.000 3.570 266 R HA 0.398 4.736 4.340 -0.002 0.000 0.233 266 R C -0.319 175.879 176.300 -0.171 0.000 1.492 266 R CA -0.574 55.331 56.100 -0.325 0.000 1.504 266 R CB -0.074 30.129 30.300 -0.160 0.000 1.314 266 R HN 0.165 nan 8.270 nan 0.000 0.687 267 F N 3.483 123.414 119.950 -0.032 0.000 2.502 267 F HA 0.180 4.706 4.527 -0.002 0.000 0.371 267 F C -1.384 174.386 175.800 -0.049 0.000 1.083 267 F CA -3.111 54.877 58.000 -0.019 0.000 1.174 267 F CB -0.117 38.887 39.000 0.006 0.000 1.096 267 F HN 0.210 nan 8.300 nan 0.000 0.545 268 P HA 0.216 nan 4.420 nan 0.000 0.274 268 P C -0.890 176.355 177.300 -0.092 0.000 1.231 268 P CA -0.326 62.701 63.100 -0.121 0.000 0.790 268 P CB 1.344 32.938 31.700 -0.177 0.000 0.951 269 E N 0.953 120.937 120.200 -0.360 0.000 2.317 269 E HA 0.457 4.806 4.350 -0.002 0.000 0.270 269 E C -1.000 175.422 176.600 -0.297 0.000 0.885 269 E CA -0.476 55.867 56.400 -0.095 0.000 0.760 269 E CB 2.064 31.771 29.700 0.012 0.000 1.227 269 E HN 0.481 nan 8.360 nan 0.000 0.434 270 W N 1.088 122.483 121.300 0.159 0.000 2.915 270 W HA 0.317 4.975 4.660 -0.002 0.000 0.337 270 W C -0.344 176.400 176.519 0.376 0.000 1.102 270 W CA -0.537 56.968 57.345 0.268 0.000 1.224 270 W CB 2.026 31.686 29.460 0.333 0.000 1.416 270 W HN 0.434 nan 8.180 nan 0.000 0.503 271 E N 1.950 122.463 120.200 0.522 0.000 2.174 271 E HA 0.214 4.563 4.350 -0.002 0.000 0.282 271 E C -0.663 176.157 176.600 0.368 0.000 0.992 271 E CA -0.960 55.670 56.400 0.384 0.000 0.803 271 E CB 2.058 31.903 29.700 0.241 0.000 1.090 271 E HN 0.129 nan 8.360 nan 0.000 0.396 272 L N 3.065 124.431 121.223 0.238 0.000 2.360 272 L HA 0.412 4.751 4.340 -0.002 0.000 0.276 272 L C 0.001 176.794 176.870 -0.127 0.000 1.121 272 L CA 0.569 55.270 54.840 -0.233 0.000 0.845 272 L CB 0.642 42.532 42.059 -0.281 0.000 1.143 272 L HN 0.541 nan 8.230 nan 0.000 0.452 273 G N 4.128 112.840 108.800 -0.147 0.000 2.574 273 G HA2 0.663 4.622 3.960 -0.002 0.000 0.299 273 G HA3 0.663 4.622 3.960 -0.002 0.000 0.299 273 G C -1.594 173.265 174.900 -0.068 0.000 1.298 273 G CA -0.267 44.773 45.100 -0.100 0.000 0.952 273 G HN 0.840 nan 8.290 nan 0.000 0.477 274 V N -1.505 118.331 119.914 -0.129 0.000 2.735 274 V HA 0.630 4.749 4.120 -0.002 0.000 0.310 274 V C -0.499 175.535 176.094 -0.100 0.000 1.061 274 V CA -1.164 61.058 62.300 -0.130 0.000 0.913 274 V CB 1.615 33.276 31.823 -0.269 0.000 1.005 274 V HN 0.722 nan 8.190 nan 0.000 0.428 275 Q N 3.315 123.099 119.800 -0.027 0.000 2.314 275 Q HA 0.577 4.916 4.340 -0.002 0.000 0.257 275 Q C -0.846 175.135 176.000 -0.032 0.000 0.975 275 Q CA -0.129 55.662 55.803 -0.019 0.000 0.933 275 Q CB 1.658 30.434 28.738 0.062 0.000 1.195 275 Q HN 0.741 nan 8.270 nan 0.000 0.426 276 I N 3.993 124.545 120.570 -0.031 0.000 2.315 276 I HA 0.307 4.476 4.170 -0.002 0.000 0.291 276 I C -0.095 176.038 176.117 0.025 0.000 1.006 276 I CA 0.079 61.364 61.300 -0.026 0.000 1.265 276 I CB 0.621 38.602 38.000 -0.032 0.000 1.387 276 I HN 0.484 nan 8.210 nan 0.000 0.475 277 M N 4.661 124.281 119.600 0.033 0.000 2.691 277 M HA 0.454 4.933 4.480 -0.002 0.000 0.293 277 M C -0.859 175.459 176.300 0.031 0.000 1.259 277 M CA -0.946 54.398 55.300 0.073 0.000 0.827 277 M CB 2.130 34.811 32.600 0.135 0.000 1.753 277 M HN 0.365 nan 8.290 nan 0.000 0.465 278 Q N 0.896 120.707 119.800 0.019 0.000 2.205 278 Q HA 0.254 4.592 4.340 -0.002 0.000 0.249 278 Q C 0.451 176.435 176.000 -0.027 0.000 0.948 278 Q CA -0.335 55.462 55.803 -0.009 0.000 0.895 278 Q CB 1.195 29.922 28.738 -0.018 0.000 1.249 278 Q HN 0.602 nan 8.270 nan 0.000 0.458 279 E N 1.119 121.303 120.200 -0.026 0.000 2.130 279 E HA -0.220 4.129 4.350 -0.002 0.000 0.196 279 E C 1.333 177.901 176.600 -0.054 0.000 0.998 279 E CA 1.445 57.827 56.400 -0.030 0.000 0.806 279 E CB 0.252 29.939 29.700 -0.020 0.000 0.738 279 E HN 0.499 nan 8.360 nan 0.000 0.459 280 Q N 0.499 120.260 119.800 -0.065 0.000 2.500 280 Q HA -0.068 4.271 4.340 -0.002 0.000 0.213 280 Q C 0.971 176.874 176.000 -0.162 0.000 0.974 280 Q CA 0.674 56.422 55.803 -0.092 0.000 0.918 280 Q CB 0.126 28.818 28.738 -0.076 0.000 0.980 280 Q HN 0.180 nan 8.270 nan 0.000 0.505 281 D N -0.328 119.957 120.400 -0.192 0.000 2.340 281 D HA -0.041 4.598 4.640 -0.002 0.000 0.220 281 D C 1.138 177.200 176.300 -0.395 0.000 1.039 281 D CA 0.197 53.967 54.000 -0.384 0.000 0.866 281 D CB 0.177 40.786 40.800 -0.318 0.000 0.913 281 D HN 0.363 nan 8.370 nan 0.000 0.523 282 Q N -0.117 119.559 119.800 -0.207 0.000 2.152 282 Q HA -0.085 4.254 4.340 -0.002 0.000 0.206 282 Q C 1.519 177.417 176.000 -0.171 0.000 0.985 282 Q CA 0.962 56.687 55.803 -0.131 0.000 0.863 282 Q CB 0.170 28.875 28.738 -0.055 0.000 0.904 282 Q HN 0.330 nan 8.270 nan 0.000 0.422 283 L N -0.798 120.297 121.223 -0.213 0.000 2.858 283 L HA 0.142 4.481 4.340 -0.002 0.000 0.251 283 L C 1.866 178.569 176.870 -0.278 0.000 1.149 283 L CA -0.126 54.601 54.840 -0.189 0.000 0.955 283 L CB 0.161 42.168 42.059 -0.087 0.000 1.289 283 L HN 0.025 nan 8.230 nan 0.000 0.542 284 K N 1.046 121.175 120.400 -0.451 0.000 2.147 284 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 284 K C 1.287 177.641 176.600 -0.410 0.000 1.049 284 K CA 1.572 57.569 56.287 -0.484 0.000 0.936 284 K CB 0.061 32.157 32.500 -0.673 0.000 0.722 284 K HN 0.157 nan 8.250 nan 0.000 0.446 285 F N 0.077 119.838 119.950 -0.315 0.000 2.773 285 F HA 0.276 4.803 4.527 0.000 0.000 0.304 285 F C 1.466 177.111 175.800 -0.258 0.000 1.129 285 F CA 0.379 58.173 58.000 -0.343 0.000 1.378 285 F CB 0.354 39.024 39.000 -0.551 0.000 1.095 285 F HN 0.284 nan 8.300 nan 0.000 0.565 286 G N 0.299 109.061 108.800 -0.064 0.000 2.157 286 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.239 286 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.239 286 G C 0.065 175.085 174.900 0.199 0.000 0.982 286 G CA 0.207 45.358 45.100 0.086 0.000 0.650 286 G HN 0.419 nan 8.290 nan 0.000 0.527 287 F N -1.584 118.438 119.950 0.121 0.000 2.715 287 F HA 0.799 5.328 4.527 0.003 0.000 0.318 287 F C -0.921 174.933 175.800 0.090 0.000 1.141 287 F CA -1.899 56.157 58.000 0.093 0.000 0.950 287 F CB 0.869 39.910 39.000 0.068 0.000 1.374 287 F HN -0.057 nan 8.300 nan 0.000 0.477 288 D N 1.406 121.990 120.400 0.308 0.000 2.232 288 D HA 0.303 4.942 4.640 -0.002 0.000 0.242 288 D C 0.869 177.320 176.300 0.251 0.000 1.093 288 D CA -0.223 53.899 54.000 0.203 0.000 0.845 288 D CB 1.695 42.683 40.800 0.314 0.000 1.124 288 D HN 0.739 nan 8.370 nan 0.000 0.467 289 L N 3.374 124.688 121.223 0.151 0.000 2.353 289 L HA -0.107 4.232 4.340 -0.002 0.000 0.220 289 L C 1.953 178.901 176.870 0.130 0.000 1.133 289 L CA 0.620 55.568 54.840 0.180 0.000 0.798 289 L CB -0.048 42.076 42.059 0.108 0.000 0.922 289 L HN 0.450 nan 8.230 nan 0.000 0.445 290 L N -0.942 120.367 121.223 0.143 0.000 2.599 290 L HA 0.023 4.362 4.340 -0.002 0.000 0.230 290 L C 0.489 177.408 176.870 0.081 0.000 1.141 290 L CA -0.005 54.934 54.840 0.165 0.000 0.877 290 L CB -0.250 41.973 42.059 0.275 0.000 1.009 290 L HN 0.113 nan 8.230 nan 0.000 0.447 291 D N 1.658 121.947 120.400 -0.185 0.000 2.380 291 D HA 0.122 4.761 4.640 -0.002 0.000 0.230 291 D C -1.633 174.481 176.300 -0.310 0.000 1.154 291 D CA -2.328 51.259 54.000 -0.688 0.000 0.859 291 D CB 1.495 41.754 40.800 -0.902 0.000 1.045 291 D HN -0.068 nan 8.370 nan 0.000 0.495 292 P HA -0.018 nan 4.420 nan 0.000 0.249 292 P C 0.742 177.919 177.300 -0.205 0.000 1.241 292 P CA 0.461 63.475 63.100 -0.143 0.000 0.781 292 P CB -0.106 31.582 31.700 -0.021 0.000 1.088 293 T N -4.316 110.094 114.554 -0.240 0.000 3.086 293 T HA 0.172 4.521 4.350 -0.002 0.000 0.250 293 T C 0.679 175.276 174.700 -0.171 0.000 1.074 293 T CA -0.152 61.812 62.100 -0.227 0.000 0.988 293 T CB -0.129 68.615 68.868 -0.207 0.000 0.988 293 T HN -0.127 nan 8.240 nan 0.000 0.530 294 K N 2.131 122.386 120.400 -0.241 0.000 2.270 294 K HA 0.567 4.886 4.320 -0.002 0.000 0.255 294 K C -0.004 176.409 176.600 -0.312 0.000 0.936 294 K CA -0.909 55.180 56.287 -0.330 0.000 0.809 294 K CB 2.553 34.718 32.500 -0.558 0.000 1.131 294 K HN 0.474 nan 8.250 nan 0.000 0.427 295 I N -1.623 118.785 120.570 -0.270 0.000 2.664 295 I HA 0.436 4.605 4.170 -0.002 0.000 0.308 295 I C -0.169 175.866 176.117 -0.135 0.000 0.984 295 I CA -1.150 60.052 61.300 -0.164 0.000 1.213 295 I CB 1.365 39.348 38.000 -0.027 0.000 1.379 295 I HN 0.014 nan 8.210 nan 0.000 0.501 296 V N 4.698 124.649 119.914 0.063 0.000 2.333 296 V HA 0.345 4.464 4.120 -0.002 0.000 0.274 296 V C -2.137 174.008 176.094 0.085 0.000 1.028 296 V CA -1.541 60.853 62.300 0.158 0.000 0.851 296 V CB 0.507 32.432 31.823 0.170 0.000 1.000 296 V HN 0.682 nan 8.190 nan 0.000 0.456 297 P HA 0.156 nan 4.420 nan 0.000 0.268 297 P C 0.715 178.030 177.300 0.024 0.000 1.205 297 P CA -0.056 63.080 63.100 0.061 0.000 0.771 297 P CB 0.759 32.488 31.700 0.048 0.000 0.858 298 E N 1.199 121.431 120.200 0.052 0.000 2.338 298 E HA -0.194 4.155 4.350 -0.002 0.000 0.197 298 E C 1.064 177.666 176.600 0.002 0.000 1.007 298 E CA 0.939 57.352 56.400 0.022 0.000 0.849 298 E CB -0.020 29.705 29.700 0.042 0.000 0.774 298 E HN 0.531 nan 8.360 nan 0.000 0.506 299 E N 0.405 120.607 120.200 0.004 0.000 2.153 299 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 299 E C 1.812 178.393 176.600 -0.032 0.000 0.988 299 E CA 0.742 57.139 56.400 -0.006 0.000 0.811 299 E CB 0.063 29.764 29.700 0.001 0.000 0.746 299 E HN 0.251 nan 8.360 nan 0.000 0.466 300 L N -0.607 120.569 121.223 -0.078 0.000 2.145 300 L HA 0.099 4.438 4.340 -0.002 0.000 0.201 300 L C 0.157 176.939 176.870 -0.147 0.000 1.075 300 L CA 0.408 55.150 54.840 -0.163 0.000 0.773 300 L CB 0.350 42.185 42.059 -0.374 0.000 0.936 300 L HN -0.100 nan 8.230 nan 0.000 0.451 301 V N 1.103 120.945 119.914 -0.121 0.000 2.488 301 V HA 0.324 4.443 4.120 -0.002 0.000 0.293 301 V C -2.347 173.725 176.094 -0.038 0.000 1.027 301 V CA -1.432 60.831 62.300 -0.061 0.000 0.862 301 V CB 1.764 33.558 31.823 -0.048 0.000 1.008 301 V HN -0.029 nan 8.190 nan 0.000 0.428 302 P HA 0.235 nan 4.420 nan 0.000 0.274 302 P C -0.463 176.798 177.300 -0.064 0.000 1.246 302 P CA -0.147 62.934 63.100 -0.031 0.000 0.795 302 P CB 1.226 32.921 31.700 -0.007 0.000 1.006 303 V N 1.852 121.704 119.914 -0.103 0.000 2.432 303 V HA 0.139 4.258 4.120 -0.002 0.000 0.271 303 V C 0.686 176.732 176.094 -0.081 0.000 1.046 303 V CA 0.214 62.418 62.300 -0.160 0.000 0.945 303 V CB 0.412 32.063 31.823 -0.286 0.000 0.992 303 V HN 0.534 nan 8.190 nan 0.000 0.471 304 T N 6.839 121.342 114.554 -0.085 0.000 2.743 304 T HA 0.437 4.786 4.350 -0.002 0.000 0.293 304 T C 0.053 174.693 174.700 -0.099 0.000 0.945 304 T CA -0.259 61.804 62.100 -0.061 0.000 1.030 304 T CB 0.409 69.228 68.868 -0.082 0.000 0.912 304 T HN 0.272 nan 8.240 nan 0.000 0.483 305 I N 4.733 125.306 120.570 0.006 0.000 2.371 305 I HA 0.171 4.340 4.170 -0.002 0.000 0.290 305 I C 1.065 177.200 176.117 0.030 0.000 1.028 305 I CA -0.090 61.238 61.300 0.047 0.000 1.345 305 I CB 1.028 39.145 38.000 0.194 0.000 1.407 305 I HN 0.686 nan 8.210 nan 0.000 0.501 306 L N 5.206 126.340 121.223 -0.147 0.000 2.470 306 L HA 0.382 4.721 4.340 -0.002 0.000 0.219 306 L C 1.020 177.892 176.870 0.004 0.000 1.071 306 L CA 0.175 54.847 54.840 -0.280 0.000 0.850 306 L CB 0.248 41.971 42.059 -0.560 0.000 1.040 306 L HN 0.815 nan 8.230 nan 0.000 0.475 307 G N -0.205 108.393 108.800 -0.336 0.000 2.321 307 G HA2 0.229 4.188 3.960 -0.002 0.000 0.296 307 G HA3 0.229 4.188 3.960 -0.002 0.000 0.296 307 G C -2.038 172.447 174.900 -0.692 0.000 1.287 307 G CA -0.581 43.956 45.100 -0.938 0.000 0.846 307 G HN -0.168 nan 8.290 nan 0.000 0.508 308 K N -0.248 119.744 120.400 -0.680 0.000 2.468 308 K HA 0.655 4.974 4.320 -0.002 0.000 0.252 308 K C -0.876 175.810 176.600 0.143 0.000 0.932 308 K CA -0.798 55.443 56.287 -0.076 0.000 0.794 308 K CB 2.031 34.542 32.500 0.017 0.000 1.241 308 K HN 0.678 nan 8.250 nan 0.000 0.428 309 M N 3.764 123.647 119.600 0.472 0.000 2.336 309 M HA 0.275 4.754 4.480 -0.002 0.000 0.342 309 M C -1.307 175.158 176.300 0.275 0.000 1.128 309 M CA -0.329 55.200 55.300 0.382 0.000 1.016 309 M CB 1.642 34.367 32.600 0.208 0.000 1.665 309 M HN 0.691 nan 8.290 nan 0.000 0.445 310 Q N 4.869 124.772 119.800 0.173 0.000 2.337 310 Q HA 0.511 4.850 4.340 -0.002 0.000 0.270 310 Q C -2.048 173.985 176.000 0.056 0.000 1.043 310 Q CA -0.694 55.194 55.803 0.142 0.000 0.794 310 Q CB 1.923 30.718 28.738 0.096 0.000 1.281 310 Q HN 0.858 nan 8.270 nan 0.000 0.446 311 L N 4.236 125.517 121.223 0.097 0.000 2.264 311 L HA 0.383 4.721 4.340 -0.002 0.000 0.289 311 L C 0.110 176.912 176.870 -0.114 0.000 1.044 311 L CA -0.345 54.495 54.840 0.000 0.000 0.807 311 L CB 0.646 42.753 42.059 0.080 0.000 1.192 311 L HN 0.750 nan 8.230 nan 0.000 0.425 312 N N 1.951 120.472 118.700 -0.297 0.000 2.081 312 N HA 0.146 4.885 4.740 -0.002 0.000 0.230 312 N C -0.156 175.107 175.510 -0.412 0.000 1.351 312 N CA -0.554 52.007 53.050 -0.815 0.000 0.840 312 N CB 0.689 38.427 38.487 -1.248 0.000 1.189 312 N HN 0.464 nan 8.380 nan 0.000 0.503 313 R N 0.237 120.670 120.500 -0.111 0.000 2.515 313 R HA 0.336 4.675 4.340 -0.002 0.000 0.278 313 R C -1.508 174.873 176.300 0.134 0.000 1.107 313 R CA -0.532 55.577 56.100 0.016 0.000 0.945 313 R CB 0.866 31.178 30.300 0.020 0.000 1.219 313 R HN 0.021 nan 8.270 nan 0.000 0.434 314 N N 3.967 122.735 118.700 0.114 0.000 2.503 314 N HA 0.279 5.017 4.740 -0.002 0.000 0.267 314 N C -2.305 173.397 175.510 0.320 0.000 1.214 314 N CA -1.236 51.932 53.050 0.196 0.000 0.959 314 N CB 0.803 39.361 38.487 0.119 0.000 1.142 314 N HN 0.398 nan 8.380 nan 0.000 0.455 315 P HA 0.078 nan 4.420 nan 0.000 0.271 315 P C 0.701 178.157 177.300 0.260 0.000 1.233 315 P CA -0.127 63.197 63.100 0.373 0.000 0.789 315 P CB 0.752 32.635 31.700 0.304 0.000 0.951 316 M N -0.412 119.289 119.600 0.167 0.000 2.357 316 M HA 0.050 4.528 4.480 -0.002 0.000 0.266 316 M C 0.809 177.160 176.300 0.086 0.000 1.095 316 M CA 1.251 56.583 55.300 0.052 0.000 1.156 316 M CB -0.788 31.711 32.600 -0.168 0.000 1.365 316 M HN 0.429 nan 8.290 nan 0.000 0.447 317 N N -0.446 118.327 118.700 0.122 0.000 2.480 317 N HA 0.047 4.786 4.740 -0.002 0.000 0.289 317 N C -0.157 175.478 175.510 0.208 0.000 1.073 317 N CA -0.085 53.061 53.050 0.159 0.000 0.885 317 N CB 1.785 40.352 38.487 0.134 0.000 1.421 317 N HN -0.015 nan 8.380 nan 0.000 0.503 318 Y N 4.799 125.179 120.300 0.133 0.000 2.128 318 Y HA -0.212 4.337 4.550 -0.002 0.000 0.284 318 Y C 1.723 177.696 175.900 0.120 0.000 1.154 318 Y CA 1.799 59.977 58.100 0.131 0.000 1.149 318 Y CB -0.230 38.301 38.460 0.117 0.000 0.976 318 Y HN 0.675 nan 8.280 nan 0.000 0.505 319 F N 0.460 120.569 119.950 0.265 0.000 2.075 319 F HA -0.190 4.336 4.527 -0.002 0.000 0.297 319 F C 2.376 178.181 175.800 0.009 0.000 1.113 319 F CA 1.968 60.059 58.000 0.152 0.000 1.218 319 F CB -0.897 38.182 39.000 0.130 0.000 0.984 319 F HN 0.080 nan 8.300 nan 0.000 0.472 320 A N -0.384 122.529 122.820 0.154 0.000 1.933 320 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 320 A C 2.044 179.520 177.584 -0.180 0.000 1.175 320 A CA 2.056 54.103 52.037 0.018 0.000 0.628 320 A CB -0.643 18.423 19.000 0.110 0.000 0.814 320 A HN 0.608 nan 8.150 nan 0.000 0.444 321 E N -1.844 118.246 120.200 -0.184 0.000 2.083 321 E HA -0.007 4.342 4.350 -0.002 0.000 0.193 321 E C 2.080 178.403 176.600 -0.461 0.000 0.950 321 E CA 1.018 57.223 56.400 -0.324 0.000 0.849 321 E CB -0.167 29.433 29.700 -0.167 0.000 0.827 321 E HN 0.441 nan 8.360 nan 0.000 0.465 322 T N 1.099 115.415 114.554 -0.397 0.000 2.770 322 T HA -0.122 4.227 4.350 -0.002 0.000 0.263 322 T C 1.827 176.258 174.700 -0.447 0.000 1.039 322 T CA 1.420 63.272 62.100 -0.414 0.000 1.142 322 T CB -0.116 68.265 68.868 -0.812 0.000 0.868 322 T HN 0.021 nan 8.240 nan 0.000 0.435 323 E N 1.490 121.369 120.200 -0.535 0.000 2.106 323 E HA -0.071 4.278 4.350 -0.002 0.000 0.192 323 E C 2.103 178.462 176.600 -0.402 0.000 0.984 323 E CA 1.247 57.426 56.400 -0.368 0.000 0.806 323 E CB -0.128 29.360 29.700 -0.353 0.000 0.750 323 E HN 0.475 nan 8.360 nan 0.000 0.458 324 Q N -0.417 119.080 119.800 -0.504 0.000 2.425 324 Q HA 0.104 4.443 4.340 -0.002 0.000 0.204 324 Q C -0.013 175.789 176.000 -0.330 0.000 0.933 324 Q CA -0.093 55.465 55.803 -0.407 0.000 0.939 324 Q CB 0.731 29.226 28.738 -0.405 0.000 1.044 324 Q HN 0.128 nan 8.270 nan 0.000 0.513 325 V N 1.437 121.131 119.914 -0.366 0.000 2.585 325 V HA 0.044 4.163 4.120 -0.002 0.000 0.296 325 V C -0.247 175.616 176.094 -0.384 0.000 1.035 325 V CA 0.620 62.651 62.300 -0.448 0.000 1.084 325 V CB 0.578 32.062 31.823 -0.564 0.000 0.953 325 V HN 0.238 nan 8.190 nan 0.000 0.483 326 M N 8.063 127.415 119.600 -0.413 0.000 1.999 326 M HA 0.437 4.916 4.480 -0.002 0.000 0.299 326 M C -1.185 174.972 176.300 -0.238 0.000 0.900 326 M CA -0.047 55.099 55.300 -0.257 0.000 0.904 326 M CB 1.239 33.715 32.600 -0.208 0.000 1.477 326 M HN 0.496 nan 8.290 nan 0.000 0.403 327 F N 1.862 121.762 119.950 -0.085 0.000 2.418 327 F HA 0.418 4.944 4.527 -0.002 0.000 0.341 327 F C 0.579 176.264 175.800 -0.191 0.000 1.120 327 F CA 0.196 58.126 58.000 -0.116 0.000 1.232 327 F CB 0.809 39.708 39.000 -0.168 0.000 1.175 327 F HN 0.400 nan 8.300 nan 0.000 0.569 328 Q N 3.142 122.817 119.800 -0.208 0.000 2.284 328 Q HA 0.222 4.561 4.340 -0.002 0.000 0.269 328 Q C -2.183 173.531 176.000 -0.476 0.000 1.026 328 Q CA -1.796 53.699 55.803 -0.512 0.000 0.831 328 Q CB 2.563 30.837 28.738 -0.773 0.000 1.322 328 Q HN 0.222 nan 8.270 nan 0.000 0.419 329 P HA -0.106 nan 4.420 nan 0.000 0.225 329 P C 1.096 178.399 177.300 0.005 0.000 1.148 329 P CA 1.015 63.969 63.100 -0.243 0.000 0.779 329 P CB 0.199 31.738 31.700 -0.269 0.000 0.780 330 G N -1.559 107.169 108.800 -0.119 0.000 2.679 330 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.212 330 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.212 330 G C 0.267 175.206 174.900 0.065 0.000 1.137 330 G CA 0.039 45.149 45.100 0.016 0.000 0.787 330 G HN 0.397 nan 8.290 nan 0.000 0.534 331 H N 0.062 119.142 119.070 0.015 0.000 3.216 331 H HA 0.393 4.947 4.556 -0.002 0.000 0.263 331 H C -0.346 175.047 175.328 0.107 0.000 1.601 331 H CA -0.554 55.500 56.048 0.010 0.000 1.509 331 H CB 0.360 30.095 29.762 -0.045 0.000 1.759 331 H HN 0.175 nan 8.280 nan 0.000 0.533 332 I N 2.751 123.424 120.570 0.172 0.000 2.797 332 I HA 0.405 4.574 4.170 -0.002 0.000 0.307 332 I C -0.503 175.600 176.117 -0.023 0.000 1.033 332 I CA -1.143 60.221 61.300 0.106 0.000 1.071 332 I CB 1.470 39.410 38.000 -0.101 0.000 1.255 332 I HN 0.222 nan 8.210 nan 0.000 0.445 333 V N 3.034 122.877 119.914 -0.118 0.000 3.046 333 V HA 0.583 4.702 4.120 -0.002 0.000 0.316 333 V C -0.048 176.061 176.094 0.025 0.000 1.104 333 V CA -1.092 61.172 62.300 -0.060 0.000 1.006 333 V CB 1.537 33.268 31.823 -0.153 0.000 1.058 333 V HN 0.879 nan 8.190 nan 0.000 0.440 334 R N 0.905 121.456 120.500 0.085 0.000 2.537 334 R HA 0.370 4.709 4.340 -0.002 0.000 0.281 334 R C 1.178 177.377 176.300 -0.169 0.000 0.988 334 R CA 1.589 57.663 56.100 -0.044 0.000 1.077 334 R CB -0.148 30.174 30.300 0.037 0.000 0.932 334 R HN 1.934 nan 8.270 nan 0.000 0.409 335 G N 2.111 110.723 108.800 -0.314 0.000 2.201 335 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.212 335 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.212 335 G C -0.541 174.192 174.900 -0.279 0.000 0.994 335 G CA -0.078 44.861 45.100 -0.267 0.000 0.644 335 G HN 0.565 nan 8.290 nan 0.000 0.508 336 V N 0.483 120.221 119.914 -0.294 0.000 2.735 336 V HA 0.831 4.950 4.120 -0.002 0.000 0.310 336 V C -0.632 175.339 176.094 -0.205 0.000 1.061 336 V CA -0.540 61.624 62.300 -0.226 0.000 0.913 336 V CB 2.090 33.729 31.823 -0.307 0.000 1.005 336 V HN 0.290 nan 8.190 nan 0.000 0.428 337 D N 0.589 120.888 120.400 -0.169 0.000 2.570 337 D HA 0.597 5.236 4.640 -0.002 0.000 0.244 337 D C -1.032 175.185 176.300 -0.137 0.000 1.178 337 D CA -0.399 53.461 54.000 -0.233 0.000 0.881 337 D CB 1.949 42.644 40.800 -0.175 0.000 1.453 337 D HN 0.153 nan 8.370 nan 0.000 0.447 338 F N 0.059 120.124 119.950 0.192 0.000 2.375 338 F HA 0.465 4.991 4.527 -0.002 0.000 0.313 338 F C 1.500 177.307 175.800 0.012 0.000 1.176 338 F CA -0.330 57.730 58.000 0.100 0.000 1.142 338 F CB 0.747 39.776 39.000 0.049 0.000 1.275 338 F HN 0.190 nan 8.300 nan 0.000 0.544 339 T N -3.039 111.592 114.554 0.129 0.000 2.883 339 T HA 0.437 4.786 4.350 -0.002 0.000 0.284 339 T C 0.048 174.759 174.700 0.017 0.000 1.041 339 T CA -0.743 61.384 62.100 0.046 0.000 1.007 339 T CB 1.481 70.340 68.868 -0.015 0.000 1.220 339 T HN 0.401 nan 8.240 nan 0.000 0.552 340 E N 0.529 120.742 120.200 0.021 0.000 2.445 340 E HA 0.133 4.482 4.350 -0.002 0.000 0.189 340 E C 0.005 176.621 176.600 0.027 0.000 1.069 340 E CA -0.134 56.274 56.400 0.015 0.000 0.871 340 E CB -0.222 29.491 29.700 0.023 0.000 0.991 340 E HN 0.585 nan 8.360 nan 0.000 0.481 341 D N 1.219 121.630 120.400 0.017 0.000 2.554 341 D HA -0.076 4.563 4.640 -0.002 0.000 0.251 341 D C -1.663 174.649 176.300 0.019 0.000 1.213 341 D CA -1.234 52.800 54.000 0.057 0.000 0.900 341 D CB 1.055 41.840 40.800 -0.024 0.000 1.135 341 D HN -0.014 nan 8.370 nan 0.000 0.522 342 P HA -0.074 nan 4.420 nan 0.000 0.226 342 P C 1.410 178.736 177.300 0.044 0.000 1.153 342 P CA 0.121 63.255 63.100 0.058 0.000 0.777 342 P CB 0.279 32.036 31.700 0.095 0.000 0.794 343 L N -0.612 120.661 121.223 0.082 0.000 2.023 343 L HA -0.062 4.277 4.340 -0.002 0.000 0.205 343 L C 2.132 178.950 176.870 -0.087 0.000 1.073 343 L CA 1.550 56.445 54.840 0.091 0.000 0.745 343 L CB -1.486 40.727 42.059 0.255 0.000 0.900 343 L HN -0.129 nan 8.230 nan 0.000 0.435 344 L N -0.621 120.367 121.223 -0.392 0.000 2.012 344 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 344 L C 2.488 179.138 176.870 -0.366 0.000 1.073 344 L CA 1.783 56.196 54.840 -0.712 0.000 0.748 344 L CB -0.910 40.516 42.059 -1.055 0.000 0.891 344 L HN 0.376 nan 8.230 nan 0.000 0.431 345 Q N -0.136 119.510 119.800 -0.257 0.000 2.045 345 Q HA -0.186 4.152 4.340 -0.002 0.000 0.206 345 Q C 2.116 178.026 176.000 -0.149 0.000 0.991 345 Q CA 1.968 57.648 55.803 -0.205 0.000 0.851 345 Q CB -0.952 27.713 28.738 -0.120 0.000 0.911 345 Q HN 0.702 nan 8.270 nan 0.000 0.418 346 G N 0.404 109.152 108.800 -0.086 0.000 2.421 346 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 346 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 346 G C 1.516 176.427 174.900 0.017 0.000 1.143 346 G CA 0.263 45.349 45.100 -0.023 0.000 0.784 346 G HN 0.248 nan 8.290 nan 0.000 0.541 347 R N -0.152 120.328 120.500 -0.032 0.000 2.117 347 R HA -0.050 4.289 4.340 -0.002 0.000 0.243 347 R C 2.529 178.897 176.300 0.114 0.000 1.143 347 R CA 1.134 57.270 56.100 0.060 0.000 0.968 347 R CB -0.498 29.820 30.300 0.030 0.000 0.863 347 R HN 0.352 nan 8.270 nan 0.000 0.444 348 L N -0.539 120.648 121.223 -0.061 0.000 2.079 348 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 348 L C 2.315 179.187 176.870 0.003 0.000 1.081 348 L CA 1.223 55.993 54.840 -0.117 0.000 0.752 348 L CB -0.496 41.374 42.059 -0.314 0.000 0.896 348 L HN 0.162 nan 8.230 nan 0.000 0.433 349 F N 0.220 120.127 119.950 -0.072 0.000 2.113 349 F HA -0.245 4.281 4.527 -0.002 0.000 0.297 349 F C 2.841 178.625 175.800 -0.026 0.000 1.103 349 F CA 1.737 59.710 58.000 -0.046 0.000 1.248 349 F CB -0.331 38.640 39.000 -0.049 0.000 0.999 349 F HN -0.017 nan 8.300 nan 0.000 0.475 350 S N -0.741 114.938 115.700 -0.035 0.000 2.368 350 S HA -0.236 4.233 4.470 -0.002 0.000 0.225 350 S C 2.037 176.452 174.600 -0.308 0.000 1.030 350 S CA 1.577 59.656 58.200 -0.202 0.000 0.999 350 S CB -0.786 62.324 63.200 -0.150 0.000 0.844 350 S HN 0.513 nan 8.310 nan 0.000 0.459 351 Y N 0.821 120.966 120.300 -0.258 0.000 2.373 351 Y HA 0.118 4.667 4.550 -0.002 0.000 0.293 351 Y C 2.070 177.775 175.900 -0.325 0.000 1.129 351 Y CA 0.637 58.577 58.100 -0.267 0.000 1.226 351 Y CB -0.414 37.900 38.460 -0.243 0.000 1.000 351 Y HN 0.291 nan 8.280 nan 0.000 0.549 352 L N 0.245 121.367 121.223 -0.168 0.000 2.072 352 L HA -0.128 4.211 4.340 -0.002 0.000 0.205 352 L C 1.920 178.627 176.870 -0.273 0.000 1.079 352 L CA 1.990 56.720 54.840 -0.184 0.000 0.752 352 L CB -0.709 41.280 42.059 -0.117 0.000 0.906 352 L HN 0.154 nan 8.230 nan 0.000 0.436 353 D N -1.757 118.399 120.400 -0.406 0.000 2.117 353 D HA -0.223 4.416 4.640 -0.002 0.000 0.198 353 D C 2.082 178.209 176.300 -0.289 0.000 0.982 353 D CA 1.641 55.406 54.000 -0.392 0.000 0.828 353 D CB -0.105 40.294 40.800 -0.670 0.000 0.967 353 D HN 0.299 nan 8.370 nan 0.000 0.464 354 T N -0.940 113.430 114.554 -0.307 0.000 2.915 354 T HA -0.114 4.235 4.350 -0.002 0.000 0.269 354 T C 1.593 176.127 174.700 -0.275 0.000 1.071 354 T CA 1.007 62.960 62.100 -0.245 0.000 1.132 354 T CB -0.190 68.533 68.868 -0.243 0.000 0.878 354 T HN 0.125 nan 8.240 nan 0.000 0.479 355 Q N 0.801 120.331 119.800 -0.451 0.000 2.291 355 Q HA 0.072 4.411 4.340 -0.002 0.000 0.205 355 Q C 2.332 178.098 176.000 -0.391 0.000 0.970 355 Q CA 0.750 56.169 55.803 -0.639 0.000 0.876 355 Q CB -0.592 27.238 28.738 -1.512 0.000 0.935 355 Q HN 0.520 nan 8.270 nan 0.000 0.455 356 L N 1.210 122.299 121.223 -0.223 0.000 2.083 356 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 356 L C 2.422 179.297 176.870 0.009 0.000 1.083 356 L CA 1.185 56.035 54.840 0.016 0.000 0.752 356 L CB -0.596 41.485 42.059 0.038 0.000 0.899 356 L HN 0.324 nan 8.230 nan 0.000 0.433 357 N N 0.811 119.484 118.700 -0.046 0.000 2.106 357 N HA -0.187 4.552 4.740 -0.002 0.000 0.188 357 N C 2.045 177.548 175.510 -0.011 0.000 1.029 357 N CA 1.389 54.425 53.050 -0.025 0.000 0.848 357 N CB 0.087 38.550 38.487 -0.038 0.000 1.007 357 N HN 0.291 nan 8.380 nan 0.000 0.423 358 R N -0.958 119.522 120.500 -0.033 0.000 2.066 358 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 358 R C 2.137 178.473 176.300 0.060 0.000 1.131 358 R CA 1.529 57.625 56.100 -0.007 0.000 0.955 358 R CB -0.415 29.850 30.300 -0.058 0.000 0.851 358 R HN 0.416 nan 8.270 nan 0.000 0.432 359 H N -1.077 117.978 119.070 -0.024 0.000 2.525 359 H HA 0.130 4.685 4.556 -0.002 0.000 0.275 359 H C 0.956 176.319 175.328 0.059 0.000 0.984 359 H CA 1.075 57.147 56.048 0.040 0.000 1.264 359 H CB 0.476 30.312 29.762 0.123 0.000 1.432 359 H HN 0.373 nan 8.280 nan 0.000 0.549 360 G N -1.123 107.698 108.800 0.036 0.000 2.143 360 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.249 360 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.249 360 G C 0.527 175.437 174.900 0.017 0.000 0.981 360 G CA 0.321 45.415 45.100 -0.011 0.000 0.665 360 G HN 0.983 nan 8.290 nan 0.000 0.528 361 G N -1.666 107.217 108.800 0.137 0.000 2.441 361 G HA2 0.722 4.681 3.960 -0.002 0.000 0.294 361 G HA3 0.722 4.681 3.960 -0.002 0.000 0.294 361 G C -2.203 172.912 174.900 0.357 0.000 1.393 361 G CA 0.339 45.548 45.100 0.181 0.000 0.796 361 G HN 0.231 nan 8.290 nan 0.000 0.494 362 P HA 0.102 nan 4.420 nan 0.000 0.245 362 P C 0.270 177.414 177.300 -0.261 0.000 1.206 362 P CA 0.331 63.486 63.100 0.091 0.000 0.781 362 P CB 0.400 32.115 31.700 0.024 0.000 0.994 363 N N 0.385 119.025 118.700 -0.100 0.000 2.455 363 N HA 0.091 4.830 4.740 -0.002 0.000 0.258 363 N C 0.909 176.133 175.510 -0.477 0.000 1.158 363 N CA -0.215 52.673 53.050 -0.270 0.000 0.893 363 N CB -0.530 37.914 38.487 -0.071 0.000 1.173 363 N HN 0.220 nan 8.380 nan 0.000 0.503 364 F N 0.439 120.108 119.950 -0.470 0.000 2.293 364 F HA 0.099 4.625 4.527 -0.002 0.000 0.300 364 F C 1.668 177.224 175.800 -0.408 0.000 1.086 364 F CA 0.540 58.042 58.000 -0.830 0.000 1.375 364 F CB -0.250 38.406 39.000 -0.573 0.000 1.045 364 F HN -0.090 nan 8.300 nan 0.000 0.516 365 E N 1.061 121.007 120.200 -0.424 0.000 2.409 365 E HA -0.147 4.202 4.350 -0.002 0.000 0.198 365 E C 1.711 178.228 176.600 -0.138 0.000 1.024 365 E CA 0.716 57.010 56.400 -0.178 0.000 0.861 365 E CB -0.461 29.128 29.700 -0.186 0.000 0.788 365 E HN 0.707 nan 8.360 nan 0.000 0.521 366 Q N 0.051 119.735 119.800 -0.194 0.000 2.425 366 Q HA 0.126 4.465 4.340 -0.002 0.000 0.204 366 Q C 0.527 176.403 176.000 -0.207 0.000 0.933 366 Q CA -0.084 55.616 55.803 -0.171 0.000 0.939 366 Q CB 0.273 28.845 28.738 -0.277 0.000 1.044 366 Q HN 0.218 nan 8.270 nan 0.000 0.513 367 L N 1.947 123.046 121.223 -0.206 0.000 2.490 367 L HA -0.015 4.324 4.340 -0.002 0.000 0.274 367 L C -1.511 175.199 176.870 -0.267 0.000 1.201 367 L CA -1.211 53.495 54.840 -0.222 0.000 0.869 367 L CB 0.131 42.079 42.059 -0.185 0.000 1.123 367 L HN -0.109 nan 8.230 nan 0.000 0.484 368 P HA -0.248 nan 4.420 nan 0.000 0.216 368 P C 1.573 178.761 177.300 -0.187 0.000 1.157 368 P CA 1.254 64.007 63.100 -0.578 0.000 0.880 368 P CB 0.177 31.257 31.700 -1.033 0.000 0.791 369 I N -1.098 119.342 120.570 -0.217 0.000 2.614 369 I HA -0.145 4.024 4.170 -0.002 0.000 0.258 369 I C 1.292 177.336 176.117 -0.122 0.000 1.189 369 I CA 1.595 62.770 61.300 -0.207 0.000 1.462 369 I CB -0.561 37.198 38.000 -0.403 0.000 1.092 369 I HN -0.108 nan 8.210 nan 0.000 0.442 370 N N 0.110 118.731 118.700 -0.132 0.000 2.356 370 N HA 0.091 4.830 4.740 -0.002 0.000 0.178 370 N C 0.504 175.983 175.510 -0.051 0.000 1.075 370 N CA 0.125 53.106 53.050 -0.116 0.000 0.889 370 N CB 0.064 38.478 38.487 -0.122 0.000 0.999 370 N HN 0.292 nan 8.380 nan 0.000 0.464 371 R N 1.690 122.194 120.500 0.007 0.000 2.643 371 R HA 0.131 4.470 4.340 -0.002 0.000 0.270 371 R C -2.051 174.250 176.300 0.002 0.000 1.061 371 R CA -0.893 55.237 56.100 0.050 0.000 1.107 371 R CB 0.216 30.642 30.300 0.210 0.000 0.999 371 R HN 0.106 nan 8.270 nan 0.000 0.460 372 P HA 0.155 nan 4.420 nan 0.000 0.276 372 P C -0.554 176.618 177.300 -0.214 0.000 1.261 372 P CA -0.354 62.705 63.100 -0.068 0.000 0.800 372 P CB 0.791 32.445 31.700 -0.077 0.000 1.066 373 R N -0.573 119.812 120.500 -0.193 0.000 2.552 373 R HA 0.551 4.890 4.340 -0.002 0.000 0.314 373 R C 0.284 176.520 176.300 -0.107 0.000 1.041 373 R CA -0.398 55.536 56.100 -0.276 0.000 1.076 373 R CB -0.424 29.719 30.300 -0.261 0.000 1.290 373 R HN 0.504 nan 8.270 nan 0.000 0.563 374 A N 1.318 124.094 122.820 -0.073 0.000 2.430 374 A HA 0.782 5.101 4.320 -0.002 0.000 0.300 374 A C -2.559 174.990 177.584 -0.059 0.000 1.124 374 A CA -1.669 50.346 52.037 -0.036 0.000 0.766 374 A CB 1.132 20.122 19.000 -0.017 0.000 1.328 374 A HN -0.078 nan 8.150 nan 0.000 0.424 375 P HA 0.404 nan 4.420 nan 0.000 0.269 375 P C -1.043 176.111 177.300 -0.245 0.000 1.209 375 P CA 0.310 63.322 63.100 -0.146 0.000 0.776 375 P CB 0.305 32.006 31.700 0.000 0.000 0.876 376 I N 3.423 123.712 120.570 -0.469 0.000 2.389 376 I HA 0.315 4.484 4.170 -0.002 0.000 0.288 376 I C -0.060 175.652 176.117 -0.675 0.000 0.999 376 I CA -0.417 60.633 61.300 -0.417 0.000 1.129 376 I CB 0.991 38.787 38.000 -0.340 0.000 1.288 376 I HN 0.304 nan 8.210 nan 0.000 0.444 377 H N 5.470 124.491 119.070 -0.083 0.000 3.177 377 H HA 0.399 4.954 4.556 -0.002 0.000 0.314 377 H C -1.285 174.012 175.328 -0.052 0.000 1.059 377 H CA -0.806 55.198 56.048 -0.073 0.000 1.515 377 H CB 1.338 31.066 29.762 -0.058 0.000 1.672 377 H HN 0.767 nan 8.280 nan 0.000 0.514 378 N N 0.673 119.396 118.700 0.038 0.000 3.277 378 N HA 0.123 4.862 4.740 -0.002 0.000 0.278 378 N C -0.391 175.128 175.510 0.015 0.000 1.544 378 N CA -0.741 52.324 53.050 0.025 0.000 0.869 378 N CB 0.555 39.050 38.487 0.013 0.000 1.584 378 N HN 0.005 nan 8.380 nan 0.000 0.564 379 N N -0.727 117.984 118.700 0.018 0.000 2.251 379 N HA 0.169 4.908 4.740 -0.002 0.000 0.217 379 N C -0.893 174.636 175.510 0.032 0.000 1.124 379 N CA -0.166 52.899 53.050 0.024 0.000 0.843 379 N CB -0.459 38.047 38.487 0.030 0.000 1.024 379 N HN 0.435 nan 8.380 nan 0.000 0.501 380 N N 1.599 120.313 118.700 0.022 0.000 2.518 380 N HA 0.139 4.878 4.740 -0.002 0.000 0.266 380 N C 0.201 175.727 175.510 0.027 0.000 1.196 380 N CA 0.401 53.463 53.050 0.020 0.000 0.947 380 N CB 0.922 39.412 38.487 0.004 0.000 1.098 380 N HN -0.031 nan 8.380 nan 0.000 0.450 381 R N 1.271 121.789 120.500 0.029 0.000 2.774 381 R HA 0.348 4.687 4.340 -0.002 0.000 0.272 381 R C -0.083 176.235 176.300 0.030 0.000 1.000 381 R CA -0.526 55.595 56.100 0.036 0.000 0.906 381 R CB 1.146 31.471 30.300 0.042 0.000 1.227 381 R HN 0.575 nan 8.270 nan 0.000 0.468 382 D N 0.074 120.495 120.400 0.034 0.000 3.396 382 D HA -0.203 4.436 4.640 -0.002 0.000 0.196 382 D C 0.292 176.603 176.300 0.018 0.000 1.347 382 D CA 2.104 56.120 54.000 0.027 0.000 1.106 382 D CB -1.011 39.804 40.800 0.026 0.000 0.619 382 D HN 0.903 nan 8.370 nan 0.000 0.728 383 G N -0.973 107.837 108.800 0.017 0.000 2.721 383 G HA2 0.413 4.372 3.960 -0.002 0.000 0.686 383 G HA3 0.413 4.372 3.960 -0.002 0.000 0.686 383 G C 0.100 175.009 174.900 0.015 0.000 1.236 383 G CA 0.379 45.488 45.100 0.016 0.000 0.786 383 G HN 1.511 nan 8.290 nan 0.000 0.616 384 A N 0.565 123.395 122.820 0.018 0.000 2.561 384 A HA 0.631 4.950 4.320 -0.002 0.000 0.234 384 A C 2.106 179.698 177.584 0.013 0.000 1.055 384 A CA 2.166 54.208 52.037 0.008 0.000 0.756 384 A CB -0.095 18.906 19.000 0.002 0.000 0.986 384 A HN 2.963 nan 8.150 nan 0.000 0.505 385 G N 0.515 109.313 108.800 -0.004 0.000 2.221 385 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.265 385 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.265 385 G C 0.131 175.020 174.900 -0.018 0.000 1.041 385 G CA 0.640 45.739 45.100 -0.002 0.000 0.807 385 G HN 1.463 nan 8.290 nan 0.000 0.502 386 Q N -0.037 119.749 119.800 -0.023 0.000 2.286 386 Q HA 0.557 4.896 4.340 -0.002 0.000 0.265 386 Q C 1.387 177.339 176.000 -0.080 0.000 1.080 386 Q CA -0.189 55.593 55.803 -0.035 0.000 0.906 386 Q CB 0.339 29.081 28.738 0.006 0.000 1.227 386 Q HN 0.281 nan 8.270 nan 0.000 0.409 387 M N 3.540 123.015 119.600 -0.209 0.000 2.428 387 M HA 0.217 4.696 4.480 -0.002 0.000 0.239 387 M C -0.781 175.298 176.300 -0.368 0.000 1.121 387 M CA 0.228 55.337 55.300 -0.317 0.000 1.019 387 M CB -0.116 32.208 32.600 -0.459 0.000 1.485 387 M HN 0.421 nan 8.290 nan 0.000 0.484 388 F N 0.163 120.115 119.950 0.003 0.000 2.541 388 F HA 0.547 5.073 4.527 -0.002 0.000 0.331 388 F C 0.345 176.147 175.800 0.004 0.000 1.057 388 F CA -1.417 56.585 58.000 0.003 0.000 0.975 388 F CB 1.021 40.017 39.000 -0.007 0.000 1.246 388 F HN -0.215 nan 8.300 nan 0.000 0.484 389 I N 3.208 123.922 120.570 0.240 0.000 2.464 389 I HA 0.283 4.451 4.170 -0.002 0.000 0.277 389 I C -2.386 173.786 176.117 0.092 0.000 1.040 389 I CA -1.826 59.549 61.300 0.125 0.000 1.153 389 I CB 0.932 38.984 38.000 0.087 0.000 1.274 389 I HN 0.280 nan 8.210 nan 0.000 0.469 390 P HA 0.210 nan 4.420 nan 0.000 0.271 390 P C 0.698 178.018 177.300 0.032 0.000 1.226 390 P CA -0.246 62.878 63.100 0.040 0.000 0.765 390 P CB 0.972 32.696 31.700 0.041 0.000 0.835 391 L N 0.631 121.867 121.223 0.022 0.000 2.313 391 L HA 0.011 4.350 4.340 -0.002 0.000 0.214 391 L C 0.876 177.753 176.870 0.012 0.000 1.119 391 L CA 0.641 55.491 54.840 0.018 0.000 0.809 391 L CB -0.311 41.756 42.059 0.013 0.000 0.933 391 L HN 0.379 nan 8.230 nan 0.000 0.449 392 D N 1.385 121.789 120.400 0.008 0.000 2.336 392 D HA 0.076 4.715 4.640 -0.002 0.000 0.249 392 D C -1.473 174.833 176.300 0.011 0.000 1.213 392 D CA -1.986 52.012 54.000 -0.003 0.000 0.870 392 D CB 1.168 41.955 40.800 -0.021 0.000 1.076 392 D HN -0.036 nan 8.370 nan 0.000 0.483 393 P HA 0.068 nan 4.420 nan 0.000 0.249 393 P C -0.504 176.840 177.300 0.073 0.000 1.229 393 P CA 0.063 63.188 63.100 0.042 0.000 0.788 393 P CB 0.375 32.099 31.700 0.040 0.000 1.072 394 N N 0.985 119.714 118.700 0.048 0.000 3.044 394 N HA 0.280 5.019 4.740 -0.002 0.000 0.254 394 N C -0.328 175.144 175.510 -0.064 0.000 1.253 394 N CA -0.232 52.868 53.050 0.085 0.000 0.944 394 N CB 1.049 39.532 38.487 -0.007 0.000 1.217 394 N HN -0.005 nan 8.380 nan 0.000 0.498 395 A N 2.164 125.055 122.820 0.119 0.000 3.126 395 A HA 0.343 4.662 4.320 -0.002 0.000 0.268 395 A C -0.718 176.958 177.584 0.153 0.000 1.605 395 A CA -0.268 51.807 52.037 0.063 0.000 1.305 395 A CB -0.906 18.141 19.000 0.077 0.000 1.160 395 A HN 0.541 nan 8.150 nan 0.000 0.609 396 Y N -2.725 117.583 120.300 0.013 0.000 2.609 396 Y HA 0.766 5.315 4.550 -0.002 0.000 0.336 396 Y C -0.483 175.424 175.900 0.012 0.000 1.129 396 Y CA -1.414 56.694 58.100 0.014 0.000 1.040 396 Y CB 0.658 39.126 38.460 0.012 0.000 1.310 396 Y HN -0.015 nan 8.280 nan 0.000 0.460 397 S N 2.326 118.099 115.700 0.121 0.000 2.526 397 S HA 0.724 5.193 4.470 -0.002 0.000 0.293 397 S C -2.723 171.972 174.600 0.158 0.000 1.092 397 S CA -1.123 57.117 58.200 0.068 0.000 0.980 397 S CB 1.362 64.581 63.200 0.033 0.000 1.048 397 S HN 0.656 nan 8.310 nan 0.000 0.483 398 P HA 0.493 nan 4.420 nan 0.000 0.277 398 P C -1.117 176.253 177.300 0.118 0.000 1.240 398 P CA -0.643 62.505 63.100 0.080 0.000 0.798 398 P CB 0.328 32.066 31.700 0.064 0.000 0.979 399 N N -1.911 116.775 118.700 -0.022 0.000 2.321 399 N HA 0.462 5.201 4.740 -0.002 0.000 0.290 399 N C 0.304 175.797 175.510 -0.028 0.000 1.212 399 N CA -0.659 52.354 53.050 -0.060 0.000 0.767 399 N CB 1.320 39.473 38.487 -0.558 0.000 1.494 399 N HN 0.323 nan 8.380 nan 0.000 0.479 400 T N -3.447 111.121 114.554 0.023 0.000 2.990 400 T HA 0.165 4.513 4.350 -0.002 0.000 0.249 400 T C 0.846 175.541 174.700 -0.008 0.000 1.039 400 T CA 0.093 62.197 62.100 0.006 0.000 1.036 400 T CB -0.155 68.731 68.868 0.029 0.000 0.994 400 T HN 0.389 nan 8.240 nan 0.000 0.489 401 E N 2.025 122.227 120.200 0.005 0.000 2.204 401 E HA -0.032 4.317 4.350 -0.002 0.000 0.195 401 E C 1.065 177.638 176.600 -0.045 0.000 0.990 401 E CA 0.845 57.248 56.400 0.006 0.000 0.821 401 E CB -0.190 29.555 29.700 0.076 0.000 0.750 401 E HN 0.550 nan 8.360 nan 0.000 0.477 402 N N 0.115 118.753 118.700 -0.104 0.000 2.338 402 N HA 0.040 4.779 4.740 -0.002 0.000 0.251 402 N C -0.788 174.671 175.510 -0.085 0.000 1.199 402 N CA -0.036 52.954 53.050 -0.100 0.000 0.879 402 N CB 0.010 38.413 38.487 -0.141 0.000 1.159 402 N HN -0.100 nan 8.380 nan 0.000 0.514 403 K N -0.760 119.602 120.400 -0.064 0.000 3.088 403 K HA -0.210 4.109 4.320 -0.002 0.000 0.273 403 K C 0.622 177.188 176.600 -0.056 0.000 1.111 403 K CA 0.600 56.857 56.287 -0.049 0.000 0.803 403 K CB -1.796 30.679 32.500 -0.042 0.000 1.226 403 K HN 0.445 nan 8.250 nan 0.000 0.485 404 G N -0.471 108.285 108.800 -0.072 0.000 2.157 404 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.248 404 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.248 404 G C -0.061 174.795 174.900 -0.074 0.000 0.979 404 G CA 0.354 45.414 45.100 -0.066 0.000 0.650 404 G HN 0.538 nan 8.290 nan 0.000 0.529 405 S N 0.661 116.307 115.700 -0.091 0.000 2.549 405 S HA 0.756 5.225 4.470 -0.002 0.000 0.297 405 S C -2.431 172.108 174.600 -0.101 0.000 1.115 405 S CA -1.326 56.820 58.200 -0.090 0.000 1.059 405 S CB 1.658 64.802 63.200 -0.095 0.000 1.046 405 S HN 0.075 nan 8.310 nan 0.000 0.506 406 P HA 0.210 nan 4.420 nan 0.000 0.269 406 P C -1.059 176.215 177.300 -0.043 0.000 1.209 406 P CA -0.136 62.930 63.100 -0.056 0.000 0.776 406 P CB 0.297 31.989 31.700 -0.014 0.000 0.876 407 K N 2.141 122.517 120.400 -0.039 0.000 2.143 407 K HA 0.228 4.547 4.320 -0.002 0.000 0.272 407 K C 0.312 176.909 176.600 -0.004 0.000 1.001 407 K CA -0.733 55.538 56.287 -0.026 0.000 0.915 407 K CB 0.589 33.070 32.500 -0.032 0.000 1.047 407 K HN 0.392 nan 8.250 nan 0.000 0.458 408 Q N 1.017 120.820 119.800 0.003 0.000 2.330 408 Q HA 0.133 4.472 4.340 -0.002 0.000 0.279 408 Q C -0.427 175.586 176.000 0.022 0.000 1.024 408 Q CA 0.188 56.002 55.803 0.020 0.000 0.900 408 Q CB 1.113 29.863 28.738 0.021 0.000 1.221 408 Q HN 0.653 nan 8.270 nan 0.000 0.396 409 A N 3.524 126.368 122.820 0.040 0.000 2.342 409 A HA 0.665 4.983 4.320 -0.002 0.000 0.323 409 A C -0.132 177.490 177.584 0.063 0.000 1.125 409 A CA -0.573 51.491 52.037 0.045 0.000 0.785 409 A CB 0.780 19.814 19.000 0.057 0.000 1.221 409 A HN 0.885 nan 8.150 nan 0.000 0.463 410 N N 0.325 119.048 118.700 0.039 0.000 3.574 410 N HA 0.156 4.894 4.740 -0.002 0.000 0.340 410 N C 0.575 176.070 175.510 -0.025 0.000 1.650 410 N CA -0.032 53.039 53.050 0.036 0.000 0.762 410 N CB 0.106 38.599 38.487 0.010 0.000 2.206 410 N HN 0.498 nan 8.380 nan 0.000 0.621 411 E N -0.916 119.188 120.200 -0.160 0.000 2.118 411 E HA -0.174 4.175 4.350 -0.002 0.000 0.195 411 E C 0.714 177.132 176.600 -0.302 0.000 0.992 411 E CA 2.403 58.518 56.400 -0.476 0.000 0.804 411 E CB -0.110 29.044 29.700 -0.910 0.000 0.741 411 E HN 0.754 nan 8.360 nan 0.000 0.458 412 T N -2.152 112.287 114.554 -0.192 0.000 3.015 412 T HA 0.141 4.490 4.350 -0.002 0.000 0.250 412 T C 0.574 175.228 174.700 -0.076 0.000 1.057 412 T CA 0.158 62.177 62.100 -0.136 0.000 1.066 412 T CB 0.459 69.253 68.868 -0.123 0.000 0.959 412 T HN 0.071 nan 8.240 nan 0.000 0.488 413 V N -2.138 117.744 119.914 -0.054 0.000 2.735 413 V HA 0.845 4.964 4.120 -0.002 0.000 0.310 413 V C 0.944 177.034 176.094 -0.008 0.000 1.061 413 V CA -0.177 62.106 62.300 -0.028 0.000 0.913 413 V CB 0.794 32.603 31.823 -0.024 0.000 1.005 413 V HN 0.653 nan 8.190 nan 0.000 0.428 414 G N 2.086 110.886 108.800 -0.001 0.000 2.166 414 G HA2 -0.311 3.647 3.960 -0.002 0.000 0.260 414 G HA3 -0.311 3.647 3.960 -0.002 0.000 0.260 414 G C 0.520 175.440 174.900 0.033 0.000 0.986 414 G CA 0.543 45.651 45.100 0.014 0.000 0.683 414 G HN 1.561 nan 8.290 nan 0.000 0.527 415 K N -1.435 118.984 120.400 0.032 0.000 3.096 415 K HA -0.155 4.164 4.320 -0.002 0.000 0.266 415 K C 1.231 177.890 176.600 0.098 0.000 1.043 415 K CA 0.579 56.901 56.287 0.058 0.000 0.758 415 K CB -1.705 30.826 32.500 0.051 0.000 1.260 415 K HN 1.432 nan 8.250 nan 0.000 0.481 416 G N 0.675 109.540 108.800 0.107 0.000 2.544 416 G HA2 0.223 4.182 3.960 -0.002 0.000 0.242 416 G HA3 0.223 4.182 3.960 -0.002 0.000 0.242 416 G C -0.138 174.910 174.900 0.246 0.000 1.247 416 G CA -0.547 44.649 45.100 0.161 0.000 0.840 416 G HN 0.266 nan 8.290 nan 0.000 0.578 417 F N 1.719 121.737 119.950 0.113 0.000 2.553 417 F HA 0.496 5.022 4.527 -0.001 0.000 0.356 417 F C -0.067 175.859 175.800 0.211 0.000 1.142 417 F CA -0.410 57.639 58.000 0.082 0.000 1.322 417 F CB 0.345 39.354 39.000 0.015 0.000 1.126 417 F HN 0.435 nan 8.300 nan 0.000 0.599 418 F N 1.775 121.102 119.950 -1.038 0.000 2.608 418 F HA 0.503 5.028 4.527 -0.003 0.000 0.309 418 F C -0.817 174.417 175.800 -0.943 0.000 1.103 418 F CA -1.193 56.391 58.000 -0.692 0.000 0.954 418 F CB 0.268 39.081 39.000 -0.311 0.000 1.267 418 F HN 0.308 nan 8.300 nan 0.000 0.444 419 T N 2.617 116.971 114.554 -0.332 0.000 2.930 419 T HA 0.485 4.833 4.350 -0.002 0.000 0.306 419 T C 0.461 175.096 174.700 -0.108 0.000 1.045 419 T CA 0.310 62.312 62.100 -0.163 0.000 1.134 419 T CB 0.760 69.693 68.868 0.108 0.000 0.961 419 T HN 0.960 nan 8.240 nan 0.000 0.545 420 A N 6.036 128.768 122.820 -0.148 0.000 2.553 420 A HA 0.212 4.531 4.320 -0.002 0.000 0.258 420 A C -0.585 177.031 177.584 0.053 0.000 1.069 420 A CA -0.997 51.010 52.037 -0.049 0.000 0.767 420 A CB -0.104 18.861 19.000 -0.058 0.000 0.997 420 A HN 0.604 nan 8.150 nan 0.000 0.512 421 P HA -0.107 nan 4.420 nan 0.000 0.222 421 P C 0.567 177.895 177.300 0.045 0.000 1.147 421 P CA 1.057 64.206 63.100 0.083 0.000 0.790 421 P CB 0.353 32.097 31.700 0.073 0.000 0.780 422 E N -0.590 119.631 120.200 0.036 0.000 2.474 422 E HA 0.092 4.441 4.350 -0.002 0.000 0.195 422 E C 0.623 177.236 176.600 0.021 0.000 1.039 422 E CA -0.118 56.296 56.400 0.023 0.000 0.881 422 E CB -0.040 29.669 29.700 0.015 0.000 0.970 422 E HN 0.376 nan 8.360 nan 0.000 0.486 423 R N 1.347 121.863 120.500 0.028 0.000 2.570 423 R HA 0.137 4.476 4.340 -0.002 0.000 0.277 423 R C 0.565 176.881 176.300 0.028 0.000 1.039 423 R CA 0.555 56.672 56.100 0.029 0.000 1.065 423 R CB 0.351 30.676 30.300 0.041 0.000 0.964 423 R HN 0.010 nan 8.270 nan 0.000 0.428 424 T N -1.361 113.206 114.554 0.021 0.000 2.901 424 T HA 0.741 5.090 4.350 -0.002 0.000 0.293 424 T C -0.752 173.957 174.700 0.015 0.000 1.084 424 T CA -1.042 61.069 62.100 0.017 0.000 1.008 424 T CB 2.154 71.028 68.868 0.010 0.000 1.170 424 T HN 0.584 nan 8.240 nan 0.000 0.509 425 A N 0.734 123.561 122.820 0.012 0.000 2.355 425 A HA 0.891 5.210 4.320 -0.002 0.000 0.324 425 A C -0.204 177.382 177.584 0.002 0.000 1.117 425 A CA -0.849 51.192 52.037 0.007 0.000 0.785 425 A CB 1.610 20.615 19.000 0.008 0.000 1.254 425 A HN 1.203 nan 8.150 nan 0.000 0.453 426 S N 0.319 116.018 115.700 -0.003 0.000 2.592 426 S HA 0.698 5.167 4.470 -0.002 0.000 0.275 426 S C -0.371 174.223 174.600 -0.010 0.000 1.169 426 S CA 0.682 58.879 58.200 -0.005 0.000 0.958 426 S CB 0.674 63.871 63.200 -0.005 0.000 1.095 426 S HN 2.801 nan 8.310 nan 0.000 0.471 427 G N 3.814 112.608 108.800 -0.010 0.000 2.353 427 G HA2 0.066 4.025 3.960 -0.002 0.000 0.615 427 G HA3 0.066 4.025 3.960 -0.002 0.000 0.615 427 G C -1.765 173.127 174.900 -0.013 0.000 1.280 427 G CA -1.035 44.057 45.100 -0.013 0.000 1.000 427 G HN 0.741 nan 8.290 nan 0.000 0.516 428 K N 0.061 120.452 120.400 -0.015 0.000 2.270 428 K HA 0.438 4.756 4.320 -0.002 0.000 0.276 428 K C 0.665 177.254 176.600 -0.018 0.000 1.023 428 K CA -0.434 55.844 56.287 -0.015 0.000 0.955 428 K CB 0.960 33.452 32.500 -0.014 0.000 0.975 428 K HN 0.408 nan 8.250 nan 0.000 0.471 429 L N 3.821 125.035 121.223 -0.016 0.000 2.499 429 L HA -0.024 4.315 4.340 -0.002 0.000 0.273 429 L C 0.490 177.347 176.870 -0.022 0.000 1.195 429 L CA 0.438 55.266 54.840 -0.019 0.000 0.882 429 L CB -0.286 41.764 42.059 -0.017 0.000 1.133 429 L HN 0.694 nan 8.230 nan 0.000 0.483 430 Q N 3.102 122.886 119.800 -0.027 0.000 2.472 430 Q HA 0.497 4.836 4.340 -0.002 0.000 0.281 430 Q C -1.297 174.684 176.000 -0.033 0.000 0.997 430 Q CA -1.136 54.650 55.803 -0.029 0.000 0.828 430 Q CB 1.978 30.697 28.738 -0.031 0.000 1.443 430 Q HN 0.508 nan 8.270 nan 0.000 0.390 431 R N 1.545 122.028 120.500 -0.028 0.000 2.423 431 R HA 0.431 4.769 4.340 -0.002 0.000 0.293 431 R C -0.905 175.378 176.300 -0.028 0.000 1.196 431 R CA -0.034 56.049 56.100 -0.028 0.000 1.262 431 R CB 1.291 31.579 30.300 -0.020 0.000 1.116 431 R HN 0.833 nan 8.270 nan 0.000 0.566 432 T N -1.292 113.237 114.554 -0.042 0.000 2.864 432 T HA 0.390 4.739 4.350 -0.002 0.000 0.299 432 T C -0.855 173.803 174.700 -0.070 0.000 1.166 432 T CA -0.950 61.123 62.100 -0.046 0.000 1.007 432 T CB 1.583 70.420 68.868 -0.051 0.000 1.219 432 T HN 0.181 nan 8.240 nan 0.000 0.506 433 L N 2.228 123.415 121.223 -0.060 0.000 2.265 433 L HA 0.599 4.938 4.340 -0.002 0.000 0.288 433 L C 0.596 177.377 176.870 -0.148 0.000 1.058 433 L CA 0.055 54.841 54.840 -0.089 0.000 0.809 433 L CB 1.057 43.108 42.059 -0.013 0.000 1.179 433 L HN 0.948 nan 8.230 nan 0.000 0.429 434 S N 2.219 117.715 115.700 -0.340 0.000 2.552 434 S HA -0.003 4.466 4.470 -0.002 0.000 0.289 434 S C 1.530 176.045 174.600 -0.141 0.000 1.304 434 S CA 0.270 58.263 58.200 -0.345 0.000 1.063 434 S CB 0.440 63.215 63.200 -0.707 0.000 0.848 434 S HN 0.907 nan 8.310 nan 0.000 0.499 435 T N 1.246 115.771 114.554 -0.048 0.000 2.929 435 T HA -0.124 4.225 4.350 -0.002 0.000 0.271 435 T C 1.765 176.529 174.700 0.107 0.000 1.085 435 T CA 1.475 63.597 62.100 0.038 0.000 1.125 435 T CB -1.067 67.821 68.868 0.034 0.000 0.874 435 T HN 0.808 nan 8.240 nan 0.000 0.494 436 T N -1.578 113.051 114.554 0.124 0.000 3.118 436 T HA 0.127 4.476 4.350 -0.002 0.000 0.260 436 T C 0.983 175.951 174.700 0.448 0.000 1.139 436 T CA 0.033 62.282 62.100 0.248 0.000 1.085 436 T CB -0.596 68.416 68.868 0.241 0.000 0.934 436 T HN 0.294 nan 8.240 nan 0.000 0.518 437 F N 1.401 121.384 119.950 0.054 0.000 2.695 437 F HA 0.463 4.988 4.527 -0.003 0.000 0.303 437 F C 1.856 177.660 175.800 0.006 0.000 1.091 437 F CA -1.331 56.691 58.000 0.035 0.000 1.300 437 F CB -0.077 38.935 39.000 0.020 0.000 1.071 437 F HN 0.315 nan 8.300 nan 0.000 0.578 438 E N -0.468 119.859 120.200 0.213 0.000 2.371 438 E HA -0.093 4.256 4.350 -0.002 0.000 0.194 438 E C 0.670 177.322 176.600 0.086 0.000 1.012 438 E CA 0.041 56.528 56.400 0.145 0.000 0.860 438 E CB -0.019 29.791 29.700 0.183 0.000 0.811 438 E HN 0.028 nan 8.360 nan 0.000 0.502 439 N N 1.728 120.472 118.700 0.073 0.000 2.448 439 N HA 0.004 4.743 4.740 -0.002 0.000 0.250 439 N C -0.153 175.162 175.510 -0.326 0.000 1.136 439 N CA 0.103 53.140 53.050 -0.022 0.000 0.953 439 N CB 0.203 38.779 38.487 0.148 0.000 1.251 439 N HN 0.011 nan 8.380 nan 0.000 0.502 440 N N 2.300 120.499 118.700 -0.835 0.000 2.336 440 N HA 0.067 4.806 4.740 -0.002 0.000 0.189 440 N C 0.454 175.344 175.510 -1.033 0.000 1.113 440 N CA 0.255 52.636 53.050 -1.114 0.000 0.858 440 N CB 0.435 37.935 38.487 -1.644 0.000 0.970 440 N HN 0.671 nan 8.380 nan 0.000 0.471 441 W N -0.056 120.987 121.300 -0.429 0.000 3.097 441 W HA 0.270 4.928 4.660 -0.003 0.000 0.245 441 W C 1.609 178.063 176.519 -0.108 0.000 1.120 441 W CA -0.268 56.889 57.345 -0.314 0.000 1.468 441 W CB -0.389 28.809 29.460 -0.437 0.000 0.851 441 W HN -0.076 nan 8.180 nan 0.000 0.692 442 S N 1.079 116.871 115.700 0.154 0.000 2.368 442 S HA -0.191 4.278 4.470 -0.002 0.000 0.225 442 S C 1.733 176.481 174.600 0.247 0.000 1.030 442 S CA 1.388 59.791 58.200 0.337 0.000 0.999 442 S CB -0.353 63.033 63.200 0.311 0.000 0.844 442 S HN 0.293 nan 8.310 nan 0.000 0.459 443 Q N 0.258 120.034 119.800 -0.039 0.000 2.083 443 Q HA -0.012 4.327 4.340 -0.002 0.000 0.198 443 Q C -0.633 175.142 176.000 -0.375 0.000 0.969 443 Q CA 1.070 56.725 55.803 -0.246 0.000 0.838 443 Q CB -1.316 27.132 28.738 -0.483 0.000 0.900 443 Q HN 0.418 nan 8.270 nan 0.000 0.436 444 P HA -0.203 nan 4.420 nan 0.000 0.216 444 P C 1.078 178.473 177.300 0.157 0.000 1.150 444 P CA 1.366 64.425 63.100 -0.069 0.000 0.843 444 P CB -0.026 31.663 31.700 -0.018 0.000 0.787 445 R N -0.153 120.437 120.500 0.150 0.000 2.092 445 R HA -0.093 4.246 4.340 -0.002 0.000 0.231 445 R C 2.059 178.436 176.300 0.128 0.000 1.119 445 R CA 1.200 57.378 56.100 0.130 0.000 0.970 445 R CB -1.743 28.569 30.300 0.019 0.000 0.864 445 R HN 0.085 nan 8.270 nan 0.000 0.440 446 L N -0.077 121.297 121.223 0.252 0.000 2.012 446 L HA -0.097 4.241 4.340 -0.002 0.000 0.210 446 L C 2.071 179.065 176.870 0.207 0.000 1.073 446 L CA 1.936 56.954 54.840 0.298 0.000 0.748 446 L CB -0.846 41.387 42.059 0.291 0.000 0.891 446 L HN 0.288 nan 8.230 nan 0.000 0.431 447 F N -0.774 119.229 119.950 0.088 0.000 2.102 447 F HA -0.270 4.256 4.527 -0.003 0.000 0.298 447 F C 2.325 178.146 175.800 0.035 0.000 1.105 447 F CA 2.140 60.164 58.000 0.040 0.000 1.239 447 F CB -0.760 38.279 39.000 0.065 0.000 0.991 447 F HN 0.383 nan 8.300 nan 0.000 0.474 448 W N 1.798 123.100 121.300 0.004 0.000 2.318 448 W HA -0.298 4.360 4.660 -0.003 0.000 0.313 448 W C 1.795 178.208 176.519 -0.176 0.000 1.221 448 W CA 1.936 59.224 57.345 -0.095 0.000 1.266 448 W CB -0.790 28.669 29.460 -0.003 0.000 1.150 448 W HN 0.071 nan 8.180 nan 0.000 0.496 449 N N 0.424 119.069 118.700 -0.090 0.000 2.272 449 N HA -0.137 4.602 4.740 -0.002 0.000 0.185 449 N C 1.633 176.986 175.510 -0.262 0.000 1.014 449 N CA 1.882 54.814 53.050 -0.198 0.000 0.870 449 N CB -0.742 37.707 38.487 -0.062 0.000 0.975 449 N HN 0.030 nan 8.380 nan 0.000 0.433 450 S N -0.036 115.498 115.700 -0.277 0.000 2.575 450 S HA 0.209 4.678 4.470 -0.002 0.000 0.215 450 S C 0.774 175.161 174.600 -0.354 0.000 0.966 450 S CA -0.142 57.896 58.200 -0.271 0.000 0.911 450 S CB 0.360 63.431 63.200 -0.214 0.000 0.780 450 S HN 0.166 nan 8.310 nan 0.000 0.514 451 L N 2.163 123.101 121.223 -0.475 0.000 2.379 451 L HA 0.421 4.760 4.340 -0.002 0.000 0.269 451 L C 0.508 177.161 176.870 -0.362 0.000 1.084 451 L CA -0.991 53.579 54.840 -0.451 0.000 0.802 451 L CB 0.691 42.415 42.059 -0.559 0.000 1.175 451 L HN 0.015 nan 8.230 nan 0.000 0.448 452 V N -0.648 119.109 119.914 -0.263 0.000 3.096 452 V HA 0.071 4.190 4.120 -0.002 0.000 0.306 452 V C 1.150 177.052 176.094 -0.319 0.000 1.088 452 V CA -0.407 61.753 62.300 -0.233 0.000 1.129 452 V CB 0.380 32.114 31.823 -0.149 0.000 1.014 452 V HN 0.784 nan 8.190 nan 0.000 0.486 453 N N 2.457 120.985 118.700 -0.286 0.000 2.137 453 N HA -0.160 4.578 4.740 -0.002 0.000 0.190 453 N C 1.847 177.126 175.510 -0.386 0.000 1.017 453 N CA 2.016 54.880 53.050 -0.311 0.000 0.859 453 N CB -0.732 37.626 38.487 -0.216 0.000 1.002 453 N HN 0.963 nan 8.380 nan 0.000 0.428 454 A N 0.785 123.337 122.820 -0.445 0.000 1.933 454 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 454 A C 2.201 179.066 177.584 -1.198 0.000 1.175 454 A CA 1.583 53.151 52.037 -0.781 0.000 0.628 454 A CB -0.627 17.928 19.000 -0.741 0.000 0.814 454 A HN 0.393 nan 8.150 nan 0.000 0.444 455 Q N -0.409 118.953 119.800 -0.731 0.000 2.172 455 Q HA -0.107 4.232 4.340 -0.002 0.000 0.200 455 Q C 1.924 177.761 176.000 -0.271 0.000 0.964 455 Q CA 1.363 56.916 55.803 -0.418 0.000 0.855 455 Q CB -0.074 28.623 28.738 -0.068 0.000 0.918 455 Q HN 0.661 nan 8.270 nan 0.000 0.444 456 K N 0.204 120.362 120.400 -0.403 0.000 2.063 456 K HA -0.230 4.089 4.320 -0.002 0.000 0.208 456 K C 2.001 178.555 176.600 -0.077 0.000 1.048 456 K CA 1.534 57.567 56.287 -0.424 0.000 0.928 456 K CB -0.041 31.963 32.500 -0.827 0.000 0.713 456 K HN 0.116 nan 8.250 nan 0.000 0.442 457 E N 0.490 120.567 120.200 -0.205 0.000 2.077 457 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 457 E C 1.652 178.299 176.600 0.078 0.000 0.989 457 E CA 1.287 57.640 56.400 -0.078 0.000 0.800 457 E CB -0.119 29.467 29.700 -0.189 0.000 0.746 457 E HN 0.137 nan 8.360 nan 0.000 0.452 458 F N 0.439 120.370 119.950 -0.031 0.000 2.171 458 F HA -0.095 4.431 4.527 -0.002 0.000 0.300 458 F C 2.207 178.055 175.800 0.079 0.000 1.090 458 F CA 0.678 58.667 58.000 -0.018 0.000 1.293 458 F CB -0.814 38.138 39.000 -0.079 0.000 1.013 458 F HN 0.098 nan 8.300 nan 0.000 0.486 459 I N -0.839 119.923 120.570 0.321 0.000 2.142 459 I HA -0.268 3.901 4.170 -0.002 0.000 0.240 459 I C 2.367 178.643 176.117 0.266 0.000 1.078 459 I CA 0.957 62.450 61.300 0.321 0.000 1.343 459 I CB -0.627 37.634 38.000 0.435 0.000 1.046 459 I HN -0.104 nan 8.210 nan 0.000 0.405 460 V N 1.043 121.120 119.914 0.272 0.000 2.282 460 V HA -0.333 3.785 4.120 -0.002 0.000 0.249 460 V C 2.066 178.251 176.094 0.152 0.000 1.057 460 V CA 2.181 64.596 62.300 0.192 0.000 1.032 460 V CB -0.695 31.248 31.823 0.199 0.000 0.645 460 V HN 0.420 nan 8.190 nan 0.000 0.447 461 D N 0.091 120.598 120.400 0.177 0.000 2.144 461 D HA -0.091 4.548 4.640 -0.002 0.000 0.199 461 D C 2.184 178.562 176.300 0.129 0.000 0.984 461 D CA 1.535 55.636 54.000 0.167 0.000 0.834 461 D CB -0.332 40.594 40.800 0.210 0.000 0.955 461 D HN 0.461 nan 8.370 nan 0.000 0.465 462 A N 0.608 123.489 122.820 0.101 0.000 1.873 462 A HA -0.124 4.195 4.320 -0.002 0.000 0.215 462 A C 2.247 179.878 177.584 0.077 0.000 1.186 462 A CA 1.173 53.211 52.037 0.002 0.000 0.616 462 A CB -0.490 18.519 19.000 0.015 0.000 0.823 462 A HN 0.132 nan 8.150 nan 0.000 0.442 463 M N -1.248 118.414 119.600 0.103 0.000 2.229 463 M HA -0.112 4.367 4.480 -0.002 0.000 0.264 463 M C 2.364 178.600 176.300 -0.107 0.000 1.063 463 M CA 1.262 56.568 55.300 0.010 0.000 1.114 463 M CB -0.308 32.325 32.600 0.055 0.000 1.387 463 M HN 0.351 nan 8.290 nan 0.000 0.420 464 R N -0.288 120.207 120.500 -0.007 0.000 2.073 464 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 464 R C 2.109 178.406 176.300 -0.006 0.000 1.134 464 R CA 1.698 57.790 56.100 -0.014 0.000 0.952 464 R CB -0.552 29.781 30.300 0.055 0.000 0.850 464 R HN 0.279 nan 8.270 nan 0.000 0.433 465 F N 2.197 122.100 119.950 -0.077 0.000 2.069 465 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 465 F C 2.141 177.878 175.800 -0.105 0.000 1.113 465 F CA 1.633 59.596 58.000 -0.063 0.000 1.214 465 F CB -0.031 38.906 39.000 -0.104 0.000 0.978 465 F HN -0.036 nan 8.300 nan 0.000 0.474 466 E N -0.407 119.775 120.200 -0.031 0.000 2.047 466 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 466 E C 2.201 178.532 176.600 -0.448 0.000 0.987 466 E CA 2.041 58.358 56.400 -0.138 0.000 0.799 466 E CB -0.666 29.116 29.700 0.135 0.000 0.752 466 E HN 0.558 nan 8.360 nan 0.000 0.449 467 T N -0.713 113.475 114.554 -0.611 0.000 3.055 467 T HA -0.052 4.297 4.350 -0.002 0.000 0.265 467 T C 2.031 176.523 174.700 -0.345 0.000 1.111 467 T CA 1.056 62.777 62.100 -0.632 0.000 1.118 467 T CB -0.143 68.326 68.868 -0.664 0.000 0.909 467 T HN 0.094 nan 8.240 nan 0.000 0.501 468 S N 1.857 117.386 115.700 -0.284 0.000 2.474 468 S HA -0.022 4.447 4.470 -0.002 0.000 0.235 468 S C 1.725 176.202 174.600 -0.204 0.000 0.997 468 S CA 0.359 58.435 58.200 -0.206 0.000 0.949 468 S CB -0.605 62.493 63.200 -0.169 0.000 0.766 468 S HN 0.501 nan 8.310 nan 0.000 0.517 469 N N 1.046 119.594 118.700 -0.254 0.000 2.336 469 N HA 0.166 4.905 4.740 -0.002 0.000 0.189 469 N C -0.638 174.813 175.510 -0.098 0.000 1.113 469 N CA 0.155 53.100 53.050 -0.176 0.000 0.858 469 N CB 0.706 39.074 38.487 -0.199 0.000 0.970 469 N HN 0.271 nan 8.380 nan 0.000 0.471 470 V N 1.266 121.102 119.914 -0.131 0.000 2.364 470 V HA 0.100 4.219 4.120 -0.002 0.000 0.272 470 V C 1.150 177.210 176.094 -0.057 0.000 1.036 470 V CA -0.039 62.214 62.300 -0.079 0.000 0.880 470 V CB 1.528 33.272 31.823 -0.131 0.000 0.991 470 V HN 0.115 nan 8.190 nan 0.000 0.460 471 S N 2.697 118.384 115.700 -0.023 0.000 2.387 471 S HA -0.074 4.395 4.470 -0.002 0.000 0.226 471 S C 1.256 175.847 174.600 -0.014 0.000 1.026 471 S CA 0.761 58.950 58.200 -0.018 0.000 0.972 471 S CB 0.050 63.247 63.200 -0.005 0.000 0.814 471 S HN 0.734 nan 8.310 nan 0.000 0.477 472 S N 2.081 117.778 115.700 -0.006 0.000 2.498 472 S HA 0.116 4.585 4.470 -0.002 0.000 0.281 472 S C 1.386 175.982 174.600 -0.006 0.000 1.265 472 S CA -0.038 58.161 58.200 -0.001 0.000 1.071 472 S CB 0.665 63.871 63.200 0.010 0.000 0.894 472 S HN 0.442 nan 8.310 nan 0.000 0.491 473 S N 4.734 120.430 115.700 -0.006 0.000 2.402 473 S HA -0.086 4.383 4.470 -0.002 0.000 0.229 473 S C 1.721 176.321 174.600 0.000 0.000 1.021 473 S CA 1.109 59.305 58.200 -0.008 0.000 0.974 473 S CB -0.601 62.595 63.200 -0.007 0.000 0.800 473 S HN 0.581 nan 8.310 nan 0.000 0.484 474 V N 1.809 121.727 119.914 0.006 0.000 2.295 474 V HA -0.149 3.970 4.120 -0.002 0.000 0.246 474 V C 2.697 178.805 176.094 0.022 0.000 1.049 474 V CA 1.799 64.107 62.300 0.013 0.000 1.024 474 V CB -0.834 30.997 31.823 0.014 0.000 0.648 474 V HN 0.471 nan 8.190 nan 0.000 0.447 475 V N -0.277 119.653 119.914 0.026 0.000 2.295 475 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 475 V C 2.582 178.705 176.094 0.047 0.000 1.049 475 V CA 2.137 64.467 62.300 0.049 0.000 1.024 475 V CB -0.805 31.053 31.823 0.059 0.000 0.648 475 V HN 0.449 nan 8.190 nan 0.000 0.447 476 R N -0.182 120.323 120.500 0.007 0.000 2.091 476 R HA -0.183 4.156 4.340 -0.002 0.000 0.238 476 R C 2.164 178.464 176.300 0.000 0.000 1.136 476 R CA 1.915 58.002 56.100 -0.022 0.000 0.959 476 R CB -0.465 29.805 30.300 -0.051 0.000 0.856 476 R HN 0.607 nan 8.270 nan 0.000 0.437 477 D N 0.327 120.732 120.400 0.009 0.000 2.117 477 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 477 D C 1.304 177.625 176.300 0.035 0.000 0.982 477 D CA 1.146 55.156 54.000 0.016 0.000 0.828 477 D CB -0.106 40.701 40.800 0.011 0.000 0.967 477 D HN 0.176 nan 8.370 nan 0.000 0.464 478 D N 0.478 120.907 120.400 0.047 0.000 2.144 478 D HA -0.106 4.533 4.640 -0.002 0.000 0.199 478 D C 2.295 178.655 176.300 0.101 0.000 0.984 478 D CA 0.318 54.358 54.000 0.067 0.000 0.834 478 D CB -0.175 40.664 40.800 0.066 0.000 0.955 478 D HN 0.080 nan 8.370 nan 0.000 0.465 479 V N 1.376 121.362 119.914 0.120 0.000 2.295 479 V HA -0.211 3.908 4.120 -0.002 0.000 0.246 479 V C 2.429 178.596 176.094 0.121 0.000 1.049 479 V CA 0.968 63.373 62.300 0.176 0.000 1.024 479 V CB -0.208 31.734 31.823 0.199 0.000 0.648 479 V HN 0.168 nan 8.190 nan 0.000 0.447 480 I N -0.271 120.338 120.570 0.064 0.000 2.226 480 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 480 I C 2.353 178.498 176.117 0.047 0.000 1.100 480 I CA 1.714 63.037 61.300 0.038 0.000 1.374 480 I CB -0.986 37.021 38.000 0.011 0.000 1.057 480 I HN 0.264 nan 8.210 nan 0.000 0.413 481 I N 0.345 120.946 120.570 0.051 0.000 2.163 481 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 481 I C 2.685 178.843 176.117 0.069 0.000 1.085 481 I CA 1.280 62.607 61.300 0.045 0.000 1.347 481 I CB -0.383 37.640 38.000 0.039 0.000 1.044 481 I HN 0.289 nan 8.210 nan 0.000 0.408 482 Q N 0.402 120.276 119.800 0.124 0.000 2.084 482 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 482 Q C 2.407 178.528 176.000 0.202 0.000 0.978 482 Q CA 1.446 57.377 55.803 0.212 0.000 0.844 482 Q CB -0.386 28.503 28.738 0.250 0.000 0.898 482 Q HN 0.557 nan 8.270 nan 0.000 0.426 483 L N 0.865 122.168 121.223 0.133 0.000 2.131 483 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 483 L C 2.144 179.037 176.870 0.037 0.000 1.092 483 L CA 1.059 55.942 54.840 0.071 0.000 0.759 483 L CB -0.485 41.585 42.059 0.019 0.000 0.903 483 L HN 0.245 nan 8.230 nan 0.000 0.435 484 N N 0.639 119.369 118.700 0.050 0.000 2.289 484 N HA -0.165 4.574 4.740 -0.002 0.000 0.184 484 N C 1.844 177.450 175.510 0.161 0.000 1.016 484 N CA 1.121 54.212 53.050 0.069 0.000 0.872 484 N CB 0.064 38.583 38.487 0.052 0.000 0.973 484 N HN 0.178 nan 8.380 nan 0.000 0.433 485 R N -0.568 119.986 120.500 0.090 0.000 2.236 485 R HA 0.119 4.458 4.340 -0.002 0.000 0.208 485 R C 1.659 178.119 176.300 0.267 0.000 1.036 485 R CA 0.626 56.738 56.100 0.021 0.000 1.001 485 R CB 0.022 30.033 30.300 -0.481 0.000 0.896 485 R HN 0.369 nan 8.270 nan 0.000 0.464 486 I N -0.981 119.747 120.570 0.263 0.000 2.296 486 I HA -0.055 4.114 4.170 -0.002 0.000 0.242 486 I C 0.800 176.937 176.117 0.033 0.000 1.087 486 I CA 0.563 61.983 61.300 0.199 0.000 1.393 486 I CB 0.261 38.296 38.000 0.059 0.000 1.093 486 I HN -0.076 nan 8.210 nan 0.000 0.421 487 S N -0.515 115.097 115.700 -0.146 0.000 2.584 487 S HA 0.118 4.587 4.470 -0.002 0.000 0.280 487 S C -0.184 174.229 174.600 -0.312 0.000 1.162 487 S CA -0.757 57.166 58.200 -0.463 0.000 0.951 487 S CB 1.317 64.135 63.200 -0.638 0.000 1.108 487 S HN 0.287 nan 8.310 nan 0.000 0.464 488 D N 3.449 123.659 120.400 -0.316 0.000 2.178 488 D HA -0.095 4.544 4.640 -0.002 0.000 0.202 488 D C 1.647 177.887 176.300 -0.100 0.000 0.974 488 D CA 1.644 55.590 54.000 -0.091 0.000 0.841 488 D CB 0.037 40.841 40.800 0.006 0.000 0.953 488 D HN 0.612 nan 8.370 nan 0.000 0.478 489 N N -0.297 118.328 118.700 -0.125 0.000 2.080 489 N HA -0.166 4.573 4.740 -0.002 0.000 0.189 489 N C 2.012 177.479 175.510 -0.071 0.000 1.036 489 N CA 0.888 53.918 53.050 -0.033 0.000 0.846 489 N CB -0.148 38.385 38.487 0.078 0.000 1.015 489 N HN 0.200 nan 8.380 nan 0.000 0.423 490 L N 1.694 122.746 121.223 -0.284 0.000 1.990 490 L HA -0.129 4.210 4.340 -0.002 0.000 0.213 490 L C 2.414 179.156 176.870 -0.214 0.000 1.072 490 L CA 2.239 56.804 54.840 -0.459 0.000 0.755 490 L CB -1.112 40.336 42.059 -1.019 0.000 0.889 490 L HN 0.222 nan 8.230 nan 0.000 0.432 491 A N -1.709 121.009 122.820 -0.170 0.000 1.902 491 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 491 A C 2.269 179.827 177.584 -0.044 0.000 1.181 491 A CA 2.381 54.370 52.037 -0.078 0.000 0.623 491 A CB -1.283 17.692 19.000 -0.041 0.000 0.818 491 A HN 0.559 nan 8.150 nan 0.000 0.443 492 T N -0.432 114.101 114.554 -0.035 0.000 2.746 492 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 492 T C 2.062 176.760 174.700 -0.002 0.000 1.039 492 T CA 1.629 63.723 62.100 -0.011 0.000 1.142 492 T CB -0.212 68.654 68.868 -0.002 0.000 0.866 492 T HN 0.525 nan 8.240 nan 0.000 0.444 493 R N 0.271 120.773 120.500 0.003 0.000 2.115 493 R HA 0.012 4.351 4.340 -0.002 0.000 0.230 493 R C 2.448 178.760 176.300 0.019 0.000 1.111 493 R CA 0.769 56.885 56.100 0.027 0.000 0.976 493 R CB -0.437 29.901 30.300 0.064 0.000 0.870 493 R HN 0.236 nan 8.270 nan 0.000 0.445 494 V N 0.639 120.552 119.914 -0.003 0.000 2.323 494 V HA -0.142 3.977 4.120 -0.002 0.000 0.244 494 V C 2.361 178.440 176.094 -0.025 0.000 1.041 494 V CA 1.789 64.080 62.300 -0.015 0.000 1.025 494 V CB -0.609 31.193 31.823 -0.035 0.000 0.656 494 V HN 0.372 nan 8.190 nan 0.000 0.451 495 A N 1.044 123.851 122.820 -0.023 0.000 1.940 495 A HA -0.241 4.078 4.320 -0.002 0.000 0.219 495 A C 2.525 180.100 177.584 -0.015 0.000 1.176 495 A CA 2.368 54.392 52.037 -0.022 0.000 0.631 495 A CB -0.775 18.217 19.000 -0.014 0.000 0.814 495 A HN 0.703 nan 8.150 nan 0.000 0.446 496 S N -0.275 115.422 115.700 -0.004 0.000 2.423 496 S HA 0.135 4.604 4.470 -0.002 0.000 0.231 496 S C 1.874 176.475 174.600 0.002 0.000 1.014 496 S CA 1.150 59.351 58.200 0.003 0.000 0.965 496 S CB -0.428 62.779 63.200 0.012 0.000 0.785 496 S HN 0.881 nan 8.310 nan 0.000 0.495 497 A N 1.769 124.589 122.820 -0.001 0.000 2.072 497 A HA 0.393 4.712 4.320 -0.002 0.000 0.216 497 A C 1.989 179.560 177.584 -0.020 0.000 1.156 497 A CA 0.779 52.815 52.037 -0.001 0.000 0.701 497 A CB -0.585 18.420 19.000 0.009 0.000 0.816 497 A HN 0.897 nan 8.150 nan 0.000 0.458 498 I N -5.630 114.919 120.570 -0.035 0.000 4.009 498 I HA 0.546 4.715 4.170 -0.002 0.000 0.331 498 I C 0.937 177.029 176.117 -0.042 0.000 1.462 498 I CA 0.314 61.582 61.300 -0.054 0.000 1.117 498 I CB 0.221 38.166 38.000 -0.091 0.000 1.091 498 I HN 0.234 nan 8.210 nan 0.000 0.410 499 G N 1.666 110.450 108.800 -0.026 0.000 2.176 499 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.252 499 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.252 499 G C -0.115 174.775 174.900 -0.018 0.000 1.024 499 G CA 0.203 45.292 45.100 -0.019 0.000 0.755 499 G HN 0.342 nan 8.290 nan 0.000 0.507 500 V N 0.127 120.030 119.914 -0.019 0.000 2.513 500 V HA 0.459 4.577 4.120 -0.002 0.000 0.299 500 V C 0.752 176.841 176.094 -0.008 0.000 1.035 500 V CA -0.885 61.407 62.300 -0.014 0.000 0.889 500 V CB 1.903 33.715 31.823 -0.018 0.000 0.988 500 V HN 0.469 nan 8.190 nan 0.000 0.440 501 E N 2.859 123.056 120.200 -0.005 0.000 2.452 501 E HA 0.308 4.656 4.350 -0.002 0.000 0.261 501 E C 0.301 176.901 176.600 -0.000 0.000 0.987 501 E CA -0.225 56.175 56.400 -0.001 0.000 0.926 501 E CB 0.838 30.538 29.700 -0.000 0.000 0.934 501 E HN 0.892 nan 8.360 nan 0.000 0.452 502 A N 6.224 129.045 122.820 0.002 0.000 2.524 502 A HA 0.202 4.521 4.320 -0.002 0.000 0.250 502 A C -2.024 175.564 177.584 0.006 0.000 1.078 502 A CA -1.063 50.976 52.037 0.003 0.000 0.761 502 A CB -0.135 18.868 19.000 0.005 0.000 1.012 502 A HN 0.497 nan 8.150 nan 0.000 0.500 503 P HA 0.328 nan 4.420 nan 0.000 0.276 503 P C -0.739 176.573 177.300 0.019 0.000 1.244 503 P CA -0.454 62.653 63.100 0.012 0.000 0.801 503 P CB 0.812 32.521 31.700 0.015 0.000 1.006 504 K N 1.910 122.320 120.400 0.017 0.000 2.185 504 K HA 0.368 4.687 4.320 -0.002 0.000 0.271 504 K C -2.140 174.485 176.600 0.041 0.000 1.013 504 K CA -1.662 54.639 56.287 0.023 0.000 0.943 504 K CB -0.606 31.899 32.500 0.010 0.000 0.998 504 K HN 0.347 nan 8.250 nan 0.000 0.468 505 P HA -0.076 nan 4.420 nan 0.000 0.264 505 P C -0.957 176.354 177.300 0.018 0.000 1.183 505 P CA 0.135 63.322 63.100 0.145 0.000 0.763 505 P CB 0.366 32.184 31.700 0.197 0.000 0.807 506 N N 1.699 120.361 118.700 -0.064 0.000 2.569 506 N HA 0.103 4.841 4.740 -0.002 0.000 0.254 506 N C 0.145 175.202 175.510 -0.755 0.000 1.004 506 N CA -0.359 52.526 53.050 -0.276 0.000 0.904 506 N CB 0.520 38.891 38.487 -0.193 0.000 1.165 506 N HN 0.167 nan 8.380 nan 0.000 0.513 507 S N 0.951 116.205 115.700 -0.744 0.000 2.605 507 S HA 0.039 4.508 4.470 -0.002 0.000 0.217 507 S C 1.374 175.563 174.600 -0.685 0.000 0.958 507 S CA -0.193 57.346 58.200 -1.101 0.000 0.919 507 S CB -0.040 62.908 63.200 -0.420 0.000 0.780 507 S HN 0.346 nan 8.310 nan 0.000 0.507 508 S N 1.649 117.005 115.700 -0.573 0.000 2.380 508 S HA -0.059 4.410 4.470 -0.002 0.000 0.229 508 S C 0.641 174.825 174.600 -0.693 0.000 1.043 508 S CA 1.535 59.366 58.200 -0.616 0.000 1.038 508 S CB -0.421 62.332 63.200 -0.746 0.000 0.872 508 S HN 0.731 nan 8.310 nan 0.000 0.456 509 F N -0.799 119.077 119.950 -0.123 0.000 2.661 509 F HA 0.360 4.886 4.527 -0.003 0.000 0.306 509 F C -0.163 175.823 175.800 0.309 0.000 1.094 509 F CA -0.979 57.096 58.000 0.126 0.000 1.254 509 F CB 0.075 39.199 39.000 0.205 0.000 1.040 509 F HN 0.026 nan 8.300 nan 0.000 0.562 510 Y N 1.581 121.988 120.300 0.178 0.000 2.497 510 Y HA 0.362 4.911 4.550 -0.002 0.000 0.334 510 Y C 0.654 176.660 175.900 0.176 0.000 1.199 510 Y CA -0.857 57.311 58.100 0.113 0.000 1.425 510 Y CB -0.614 37.875 38.460 0.049 0.000 1.291 510 Y HN 0.335 nan 8.280 nan 0.000 0.562 511 H N -1.852 117.374 119.070 0.261 0.000 2.967 511 H HA 0.435 4.991 4.556 -0.000 0.000 0.318 511 H C -1.249 174.155 175.328 0.127 0.000 1.375 511 H CA -0.897 55.252 56.048 0.169 0.000 1.132 511 H CB 0.932 30.788 29.762 0.157 0.000 1.848 511 H HN 0.322 nan 8.280 nan 0.000 0.524 512 D N 0.008 120.544 120.400 0.227 0.000 2.440 512 D HA 0.095 4.734 4.640 -0.002 0.000 0.216 512 D C -0.374 176.037 176.300 0.186 0.000 1.150 512 D CA -0.187 53.886 54.000 0.121 0.000 0.832 512 D CB 0.145 40.996 40.800 0.085 0.000 0.992 512 D HN 0.325 nan 8.370 nan 0.000 0.502 513 N N 1.501 120.461 118.700 0.434 0.000 2.479 513 N HA 0.143 4.882 4.740 -0.002 0.000 0.257 513 N C 0.547 176.177 175.510 0.200 0.000 1.232 513 N CA 0.504 53.722 53.050 0.280 0.000 0.920 513 N CB 0.896 39.508 38.487 0.208 0.000 1.105 513 N HN 0.062 nan 8.380 nan 0.000 0.444 514 T N -3.285 111.328 114.554 0.099 0.000 2.901 514 T HA 0.667 5.016 4.350 -0.002 0.000 0.293 514 T C -0.313 174.406 174.700 0.032 0.000 1.084 514 T CA -0.865 61.260 62.100 0.041 0.000 1.008 514 T CB 1.987 70.841 68.868 -0.024 0.000 1.170 514 T HN 0.301 nan 8.240 nan 0.000 0.509 515 T N -0.115 114.445 114.554 0.009 0.000 2.909 515 T HA 0.693 5.042 4.350 -0.002 0.000 0.299 515 T C -0.529 174.142 174.700 -0.048 0.000 1.073 515 T CA -0.367 61.739 62.100 0.011 0.000 0.999 515 T CB 1.079 69.992 68.868 0.075 0.000 1.098 515 T HN 1.152 nan 8.240 nan 0.000 0.477 516 A N 3.302 126.070 122.820 -0.086 0.000 2.354 516 A HA 0.551 4.870 4.320 -0.002 0.000 0.269 516 A C 0.455 177.944 177.584 -0.158 0.000 1.109 516 A CA -0.030 51.845 52.037 -0.269 0.000 0.800 516 A CB -0.242 18.515 19.000 -0.405 0.000 1.045 516 A HN 1.164 nan 8.150 nan 0.000 0.489 517 H N -0.231 118.849 119.070 0.016 0.000 2.713 517 H HA -0.164 4.391 4.556 -0.002 0.000 0.311 517 H C 0.559 175.934 175.328 0.077 0.000 1.175 517 H CA 1.057 57.127 56.048 0.035 0.000 1.143 517 H CB -1.488 28.309 29.762 0.058 0.000 1.434 517 H HN 0.600 nan 8.280 nan 0.000 0.418 518 I N -0.099 120.526 120.570 0.092 0.000 3.030 518 I HA 0.152 4.321 4.170 -0.002 0.000 0.270 518 I C 1.832 178.002 176.117 0.087 0.000 1.211 518 I CA 1.001 62.369 61.300 0.113 0.000 1.479 518 I CB 0.351 38.377 38.000 0.045 0.000 1.105 518 I HN 0.404 nan 8.210 nan 0.000 0.447 519 G N -0.864 107.915 108.800 -0.035 0.000 2.616 519 G HA2 0.388 4.347 3.960 -0.002 0.000 0.268 519 G HA3 0.388 4.347 3.960 -0.002 0.000 0.268 519 G C 0.798 175.663 174.900 -0.058 0.000 1.213 519 G CA 0.135 45.195 45.100 -0.066 0.000 0.926 519 G HN 0.309 nan 8.290 nan 0.000 0.523 520 A N -0.549 122.032 122.820 -0.398 0.000 2.072 520 A HA 0.443 4.762 4.320 -0.002 0.000 0.216 520 A C 0.361 177.620 177.584 -0.542 0.000 1.156 520 A CA 0.406 52.094 52.037 -0.582 0.000 0.701 520 A CB -0.085 18.371 19.000 -0.906 0.000 0.816 520 A HN 0.367 nan 8.150 nan 0.000 0.458 521 F N -2.003 117.903 119.950 -0.073 0.000 2.507 521 F HA 0.571 5.097 4.527 -0.002 0.000 0.327 521 F C 1.310 177.092 175.800 -0.031 0.000 1.068 521 F CA 0.247 58.235 58.000 -0.021 0.000 0.965 521 F CB 2.010 41.022 39.000 0.020 0.000 1.192 521 F HN 0.141 nan 8.300 nan 0.000 0.476 522 G N 0.915 109.827 108.800 0.186 0.000 2.229 522 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.189 522 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.189 522 G C -0.284 174.651 174.900 0.059 0.000 1.000 522 G CA -0.597 44.561 45.100 0.097 0.000 0.663 522 G HN 0.547 nan 8.290 nan 0.000 0.493 523 E N 0.588 120.806 120.200 0.031 0.000 2.256 523 E HA 0.477 4.826 4.350 -0.002 0.000 0.267 523 E C -0.229 176.358 176.600 -0.022 0.000 0.892 523 E CA -0.868 55.520 56.400 -0.019 0.000 0.775 523 E CB 1.681 31.336 29.700 -0.075 0.000 1.207 523 E HN 0.156 nan 8.360 nan 0.000 0.420 524 K N 1.618 122.002 120.400 -0.027 0.000 2.258 524 K HA 0.218 4.537 4.320 -0.002 0.000 0.264 524 K C 0.070 176.648 176.600 -0.038 0.000 1.007 524 K CA -0.233 56.041 56.287 -0.020 0.000 0.941 524 K CB 0.586 33.079 32.500 -0.012 0.000 0.966 524 K HN 0.323 nan 8.250 nan 0.000 0.480 525 L N 1.728 122.930 121.223 -0.035 0.000 2.456 525 L HA -0.031 4.308 4.340 -0.002 0.000 0.272 525 L C 1.390 178.241 176.870 -0.032 0.000 1.189 525 L CA -0.013 54.796 54.840 -0.051 0.000 0.846 525 L CB 0.904 42.928 42.059 -0.059 0.000 1.111 525 L HN 0.851 nan 8.230 nan 0.000 0.475 526 A N 3.687 126.486 122.820 -0.036 0.000 1.935 526 A HA 0.061 4.380 4.320 -0.002 0.000 0.214 526 A C 0.732 178.299 177.584 -0.028 0.000 1.178 526 A CA 0.951 52.968 52.037 -0.034 0.000 0.640 526 A CB 0.114 19.087 19.000 -0.044 0.000 0.825 526 A HN 0.715 nan 8.150 nan 0.000 0.447 527 K N -0.903 119.482 120.400 -0.025 0.000 2.426 527 K HA 0.619 4.938 4.320 -0.002 0.000 0.251 527 K C -0.623 175.984 176.600 0.012 0.000 0.941 527 K CA -0.504 55.772 56.287 -0.019 0.000 0.808 527 K CB 1.923 34.396 32.500 -0.045 0.000 1.265 527 K HN 0.088 nan 8.250 nan 0.000 0.432 528 L N 0.851 122.084 121.223 0.016 0.000 2.667 528 L HA 0.145 4.484 4.340 -0.002 0.000 0.232 528 L C -0.474 176.424 176.870 0.046 0.000 1.138 528 L CA -0.217 54.648 54.840 0.042 0.000 0.921 528 L CB -0.049 42.032 42.059 0.037 0.000 1.180 528 L HN 0.571 nan 8.230 nan 0.000 0.487 529 D N 1.731 122.141 120.400 0.018 0.000 2.586 529 D HA 0.206 4.844 4.640 -0.002 0.000 0.234 529 D C 1.382 177.699 176.300 0.029 0.000 1.132 529 D CA 1.565 55.564 54.000 -0.001 0.000 0.860 529 D CB 0.597 41.370 40.800 -0.046 0.000 1.159 529 D HN 0.323 nan 8.370 nan 0.000 0.490 530 G N 1.516 110.334 108.800 0.029 0.000 2.179 530 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.260 530 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.260 530 G C 0.368 175.324 174.900 0.093 0.000 0.977 530 G CA -0.029 45.099 45.100 0.047 0.000 0.641 530 G HN 0.478 nan 8.290 nan 0.000 0.533 531 L N -0.103 121.188 121.223 0.114 0.000 2.452 531 L HA 0.492 4.830 4.340 -0.002 0.000 0.267 531 L C 0.739 177.705 176.870 0.160 0.000 1.188 531 L CA 0.045 54.981 54.840 0.159 0.000 0.821 531 L CB 0.673 42.832 42.059 0.167 0.000 1.102 531 L HN 0.049 nan 8.230 nan 0.000 0.470 532 K N 1.386 121.917 120.400 0.218 0.000 2.378 532 K HA 0.558 4.876 4.320 -0.002 0.000 0.252 532 K C -1.419 175.331 176.600 0.251 0.000 0.931 532 K CA -0.728 55.703 56.287 0.241 0.000 0.794 532 K CB 2.710 35.404 32.500 0.323 0.000 1.181 532 K HN 0.212 nan 8.250 nan 0.000 0.425 533 V N 1.717 121.723 119.914 0.153 0.000 2.370 533 V HA 0.359 4.478 4.120 -0.002 0.000 0.283 533 V C 0.358 176.377 176.094 -0.126 0.000 1.023 533 V CA -0.829 61.507 62.300 0.060 0.000 0.857 533 V CB 1.498 33.348 31.823 0.045 0.000 0.985 533 V HN 0.925 nan 8.190 nan 0.000 0.443 534 G N 4.404 112.924 108.800 -0.466 0.000 2.327 534 G HA2 0.514 4.473 3.960 -0.002 0.000 0.302 534 G HA3 0.514 4.473 3.960 -0.002 0.000 0.302 534 G C -0.865 173.737 174.900 -0.495 0.000 1.113 534 G CA -0.344 44.076 45.100 -1.134 0.000 0.921 534 G HN 0.623 nan 8.290 nan 0.000 0.425 535 L N 4.122 125.158 121.223 -0.311 0.000 2.255 535 L HA 0.469 4.808 4.340 -0.002 0.000 0.289 535 L C -0.129 176.670 176.870 -0.117 0.000 1.046 535 L CA -0.561 54.195 54.840 -0.139 0.000 0.816 535 L CB 0.787 42.804 42.059 -0.071 0.000 1.197 535 L HN 0.363 nan 8.230 nan 0.000 0.427 536 L N 6.337 127.550 121.223 -0.017 0.000 2.283 536 L HA 0.658 4.996 4.340 -0.002 0.000 0.287 536 L C 0.377 177.359 176.870 0.187 0.000 1.073 536 L CA -0.161 54.757 54.840 0.131 0.000 0.822 536 L CB 0.537 42.836 42.059 0.399 0.000 1.186 536 L HN 0.804 nan 8.230 nan 0.000 0.436 537 A N 3.008 125.913 122.820 0.143 0.000 2.414 537 A HA 0.856 5.174 4.320 -0.002 0.000 0.278 537 A C -0.615 177.095 177.584 0.209 0.000 1.228 537 A CA -0.548 51.567 52.037 0.131 0.000 0.857 537 A CB 2.068 21.092 19.000 0.040 0.000 1.389 537 A HN 0.482 nan 8.150 nan 0.000 0.452 538 S N -1.267 114.521 115.700 0.147 0.000 2.575 538 S HA 0.410 4.879 4.470 -0.002 0.000 0.278 538 S C 0.606 175.266 174.600 0.100 0.000 1.139 538 S CA -0.022 58.272 58.200 0.156 0.000 0.954 538 S CB 1.322 64.607 63.200 0.141 0.000 1.054 538 S HN 1.851 nan 8.310 nan 0.000 0.483 539 V N 2.756 122.730 119.914 0.100 0.000 2.720 539 V HA -0.005 4.114 4.120 -0.002 0.000 0.256 539 V C 1.619 177.747 176.094 0.057 0.000 1.082 539 V CA 1.631 63.972 62.300 0.069 0.000 1.101 539 V CB -0.823 31.041 31.823 0.068 0.000 0.693 539 V HN 0.774 nan 8.190 nan 0.000 0.479 540 N N 0.840 119.578 118.700 0.064 0.000 2.459 540 N HA 0.009 4.748 4.740 -0.002 0.000 0.181 540 N C 0.511 176.045 175.510 0.041 0.000 1.046 540 N CA 0.860 53.939 53.050 0.049 0.000 0.904 540 N CB -0.094 38.424 38.487 0.050 0.000 0.964 540 N HN 0.564 nan 8.380 nan 0.000 0.444 541 K N 0.449 120.876 120.400 0.045 0.000 2.624 541 K HA 0.270 4.589 4.320 -0.002 0.000 0.200 541 K C -2.059 174.558 176.600 0.029 0.000 1.036 541 K CA -1.536 54.772 56.287 0.034 0.000 1.029 541 K CB 2.175 34.697 32.500 0.036 0.000 1.317 541 K HN -0.149 nan 8.250 nan 0.000 0.555 542 P HA -0.225 nan 4.420 nan 0.000 0.217 542 P C 1.162 178.470 177.300 0.012 0.000 1.148 542 P CA 1.211 64.322 63.100 0.019 0.000 0.834 542 P CB 0.334 32.043 31.700 0.015 0.000 0.783 543 A N -0.174 122.651 122.820 0.008 0.000 2.015 543 A HA -0.168 4.150 4.320 -0.002 0.000 0.219 543 A C 2.359 179.941 177.584 -0.003 0.000 1.163 543 A CA 1.974 54.011 52.037 0.000 0.000 0.646 543 A CB -1.465 17.532 19.000 -0.004 0.000 0.806 543 A HN 0.359 nan 8.150 nan 0.000 0.448 544 S N 0.291 115.994 115.700 0.006 0.000 2.356 544 S HA -0.137 4.332 4.470 -0.002 0.000 0.223 544 S C 1.859 176.462 174.600 0.005 0.000 1.032 544 S CA 1.429 59.633 58.200 0.006 0.000 1.005 544 S CB -0.757 62.462 63.200 0.031 0.000 0.867 544 S HN 0.466 nan 8.310 nan 0.000 0.449 545 I N 2.424 123.001 120.570 0.011 0.000 2.286 545 I HA -0.126 4.043 4.170 -0.002 0.000 0.248 545 I C 3.009 179.126 176.117 0.000 0.000 1.115 545 I CA 1.129 62.433 61.300 0.006 0.000 1.392 545 I CB -0.574 37.433 38.000 0.011 0.000 1.065 545 I HN 0.444 nan 8.210 nan 0.000 0.418 546 A N -0.080 122.740 122.820 -0.000 0.000 2.067 546 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 546 A C 2.195 179.776 177.584 -0.006 0.000 1.158 546 A CA 1.190 53.225 52.037 -0.002 0.000 0.661 546 A CB -0.485 18.514 19.000 -0.002 0.000 0.801 546 A HN 0.486 nan 8.150 nan 0.000 0.452 547 Q N -0.626 119.166 119.800 -0.013 0.000 2.291 547 Q HA -0.103 4.235 4.340 -0.002 0.000 0.206 547 Q C 2.113 178.108 176.000 -0.008 0.000 0.976 547 Q CA 0.824 56.614 55.803 -0.021 0.000 0.875 547 Q CB -0.345 28.366 28.738 -0.044 0.000 0.927 547 Q HN 0.717 nan 8.270 nan 0.000 0.450 548 G N 1.141 109.938 108.800 -0.006 0.000 2.459 548 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 548 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 548 G C 1.493 176.398 174.900 0.009 0.000 1.183 548 G CA 0.931 46.031 45.100 0.000 0.000 0.776 548 G HN 0.433 nan 8.290 nan 0.000 0.552 549 A N 0.380 123.204 122.820 0.007 0.000 1.930 549 A HA 0.026 4.345 4.320 -0.002 0.000 0.217 549 A C 2.217 179.809 177.584 0.012 0.000 1.175 549 A CA 2.109 54.152 52.037 0.010 0.000 0.627 549 A CB -0.367 18.638 19.000 0.007 0.000 0.815 549 A HN 0.415 nan 8.150 nan 0.000 0.443 550 K N -0.916 119.490 120.400 0.011 0.000 2.025 550 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 550 K C 1.875 178.492 176.600 0.029 0.000 1.049 550 K CA 1.306 57.601 56.287 0.014 0.000 0.933 550 K CB -0.249 32.254 32.500 0.005 0.000 0.714 550 K HN 0.319 nan 8.250 nan 0.000 0.438 551 L N 1.504 122.750 121.223 0.038 0.000 2.093 551 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 551 L C 2.380 179.279 176.870 0.048 0.000 1.085 551 L CA 1.704 56.584 54.840 0.067 0.000 0.755 551 L CB -0.568 41.546 42.059 0.090 0.000 0.904 551 L HN 0.238 nan 8.230 nan 0.000 0.435 552 Q N -0.540 119.279 119.800 0.033 0.000 2.084 552 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 552 Q C 2.220 178.232 176.000 0.021 0.000 0.978 552 Q CA 2.615 58.433 55.803 0.026 0.000 0.844 552 Q CB -0.581 28.169 28.738 0.021 0.000 0.898 552 Q HN 0.539 nan 8.270 nan 0.000 0.426 553 V N -1.662 118.263 119.914 0.019 0.000 2.490 553 V HA -0.089 4.029 4.120 -0.002 0.000 0.250 553 V C 2.063 178.165 176.094 0.015 0.000 1.061 553 V CA 1.896 64.204 62.300 0.015 0.000 1.064 553 V CB -1.456 30.375 31.823 0.013 0.000 0.670 553 V HN 0.348 nan 8.190 nan 0.000 0.461 554 A N -0.121 122.712 122.820 0.022 0.000 2.067 554 A HA 0.300 4.619 4.320 -0.002 0.000 0.217 554 A C 2.108 179.700 177.584 0.012 0.000 1.156 554 A CA 1.420 53.469 52.037 0.020 0.000 0.683 554 A CB -0.370 18.650 19.000 0.034 0.000 0.808 554 A HN 0.586 nan 8.150 nan 0.000 0.455 555 L N -1.325 119.907 121.223 0.015 0.000 2.664 555 L HA 0.091 4.430 4.340 -0.002 0.000 0.233 555 L C 2.233 179.108 176.870 0.007 0.000 1.113 555 L CA 0.198 55.043 54.840 0.009 0.000 0.896 555 L CB 0.153 42.221 42.059 0.017 0.000 1.163 555 L HN 0.207 nan 8.230 nan 0.000 0.497 556 S N 0.377 116.081 115.700 0.007 0.000 2.374 556 S HA -0.215 4.254 4.470 -0.002 0.000 0.227 556 S C 2.180 176.776 174.600 -0.006 0.000 1.037 556 S CA 1.936 60.137 58.200 0.001 0.000 1.024 556 S CB -0.178 63.023 63.200 0.001 0.000 0.861 556 S HN 0.637 nan 8.310 nan 0.000 0.456 557 S N 1.217 116.914 115.700 -0.006 0.000 2.474 557 S HA -0.036 4.433 4.470 -0.002 0.000 0.235 557 S C 1.543 176.135 174.600 -0.014 0.000 0.997 557 S CA 0.881 59.075 58.200 -0.011 0.000 0.949 557 S CB -0.441 62.753 63.200 -0.009 0.000 0.766 557 S HN 0.479 nan 8.310 nan 0.000 0.517 558 V N -2.623 117.285 119.914 -0.010 0.000 3.542 558 V HA 0.683 4.802 4.120 -0.002 0.000 0.296 558 V C 1.350 177.440 176.094 -0.007 0.000 1.364 558 V CA -0.068 62.227 62.300 -0.009 0.000 1.118 558 V CB -0.937 30.882 31.823 -0.006 0.000 0.972 558 V HN 0.711 nan 8.190 nan 0.000 0.430 559 G N 0.298 109.092 108.800 -0.011 0.000 2.147 559 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.244 559 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.244 559 G C -0.012 174.893 174.900 0.008 0.000 1.005 559 G CA 0.175 45.267 45.100 -0.014 0.000 0.713 559 G HN 0.807 nan 8.290 nan 0.000 0.515 560 V N 1.007 120.933 119.914 0.020 0.000 2.481 560 V HA 0.463 4.582 4.120 -0.002 0.000 0.286 560 V C -0.059 176.061 176.094 0.043 0.000 1.042 560 V CA -0.827 61.498 62.300 0.042 0.000 0.928 560 V CB 1.713 33.562 31.823 0.044 0.000 0.986 560 V HN 0.268 nan 8.190 nan 0.000 0.462 561 D N 2.960 123.397 120.400 0.062 0.000 2.177 561 D HA 0.440 5.079 4.640 -0.002 0.000 0.247 561 D C -0.521 175.821 176.300 0.070 0.000 1.063 561 D CA -0.147 53.891 54.000 0.062 0.000 0.867 561 D CB 2.370 43.214 40.800 0.073 0.000 1.168 561 D HN 0.226 nan 8.370 nan 0.000 0.445 562 V N 2.270 122.214 119.914 0.050 0.000 2.394 562 V HA 0.266 4.385 4.120 -0.002 0.000 0.282 562 V C 0.187 176.298 176.094 0.028 0.000 1.031 562 V CA -0.699 61.621 62.300 0.032 0.000 0.881 562 V CB 1.820 33.657 31.823 0.023 0.000 0.982 562 V HN 0.250 nan 8.190 nan 0.000 0.451 563 V N 5.865 125.781 119.914 0.005 0.000 2.357 563 V HA 0.351 4.470 4.120 -0.002 0.000 0.284 563 V C -0.056 175.997 176.094 -0.069 0.000 1.018 563 V CA -0.627 61.686 62.300 0.022 0.000 0.841 563 V CB 1.858 33.783 31.823 0.171 0.000 0.991 563 V HN 0.611 nan 8.190 nan 0.000 0.437 564 V N 6.383 126.272 119.914 -0.040 0.000 2.408 564 V HA 0.300 4.419 4.120 -0.002 0.000 0.267 564 V C 0.119 176.152 176.094 -0.101 0.000 1.047 564 V CA -0.257 62.001 62.300 -0.070 0.000 0.937 564 V CB 1.442 33.243 31.823 -0.037 0.000 0.999 564 V HN 0.610 nan 8.190 nan 0.000 0.472 565 V N 4.902 124.702 119.914 -0.189 0.000 2.435 565 V HA 0.914 5.033 4.120 -0.002 0.000 0.290 565 V C 0.367 176.182 176.094 -0.466 0.000 1.030 565 V CA -0.027 62.068 62.300 -0.342 0.000 0.881 565 V CB 1.284 32.837 31.823 -0.450 0.000 0.983 565 V HN 1.054 nan 8.190 nan 0.000 0.445 566 A N 3.326 125.884 122.820 -0.437 0.000 2.533 566 A HA 0.753 5.072 4.320 -0.002 0.000 0.293 566 A C 0.373 177.953 177.584 -0.007 0.000 1.228 566 A CA -0.475 51.442 52.037 -0.200 0.000 0.689 566 A CB 1.026 20.022 19.000 -0.007 0.000 1.303 566 A HN 0.663 nan 8.150 nan 0.000 0.444 567 E N 0.093 120.468 120.200 0.292 0.000 2.150 567 E HA -0.035 4.314 4.350 -0.002 0.000 0.193 567 E C 0.748 177.486 176.600 0.230 0.000 0.985 567 E CA 1.661 58.304 56.400 0.405 0.000 0.814 567 E CB -0.080 29.843 29.700 0.372 0.000 0.752 567 E HN 0.559 nan 8.360 nan 0.000 0.466 568 R N -1.139 119.440 120.500 0.131 0.000 2.764 568 R HA 0.417 4.756 4.340 -0.002 0.000 0.270 568 R C -0.862 175.468 176.300 0.050 0.000 1.014 568 R CA -0.943 55.207 56.100 0.084 0.000 0.904 568 R CB 0.613 30.956 30.300 0.073 0.000 1.236 568 R HN -0.180 nan 8.270 nan 0.000 0.466 569 M N 1.697 121.320 119.600 0.038 0.000 2.251 569 M HA 0.367 4.846 4.480 -0.002 0.000 0.346 569 M C -0.172 176.143 176.300 0.026 0.000 1.499 569 M CA 0.169 55.484 55.300 0.027 0.000 1.128 569 M CB 0.284 32.899 32.600 0.025 0.000 1.809 569 M HN 0.853 nan 8.290 nan 0.000 0.464 570 A N 4.207 127.041 122.820 0.022 0.000 2.483 570 A HA 0.687 5.005 4.320 -0.002 0.000 0.286 570 A C -0.374 177.221 177.584 0.017 0.000 1.207 570 A CA -0.986 51.064 52.037 0.021 0.000 0.764 570 A CB 0.855 19.870 19.000 0.025 0.000 1.341 570 A HN 0.726 nan 8.150 nan 0.000 0.428 571 N N 1.855 120.564 118.700 0.016 0.000 2.357 571 N HA 0.145 4.884 4.740 -0.002 0.000 0.257 571 N C 0.066 175.584 175.510 0.012 0.000 1.250 571 N CA 0.994 54.053 53.050 0.014 0.000 0.862 571 N CB 0.032 38.527 38.487 0.013 0.000 1.066 571 N HN 0.568 nan 8.380 nan 0.000 0.468 572 N N -1.250 117.457 118.700 0.011 0.000 2.863 572 N HA -0.174 4.565 4.740 -0.002 0.000 0.245 572 N C -1.152 174.361 175.510 0.005 0.000 1.001 572 N CA 0.520 53.576 53.050 0.009 0.000 0.901 572 N CB -1.142 37.350 38.487 0.008 0.000 1.124 572 N HN 0.202 nan 8.380 nan 0.000 0.582 573 V N 1.554 121.471 119.914 0.005 0.000 2.465 573 V HA 0.164 4.283 4.120 -0.002 0.000 0.279 573 V C 1.247 177.342 176.094 0.002 0.000 1.045 573 V CA -0.219 62.078 62.300 -0.004 0.000 0.938 573 V CB 1.846 33.666 31.823 -0.005 0.000 0.986 573 V HN 0.041 nan 8.190 nan 0.000 0.467 574 D N 2.726 123.127 120.400 0.000 0.000 2.259 574 D HA 0.079 4.717 4.640 -0.002 0.000 0.216 574 D C 0.627 176.943 176.300 0.026 0.000 0.961 574 D CA 0.733 54.746 54.000 0.022 0.000 0.878 574 D CB 0.838 41.661 40.800 0.039 0.000 1.009 574 D HN 0.865 nan 8.370 nan 0.000 0.490 575 E N -0.148 120.057 120.200 0.009 0.000 2.445 575 E HA 0.386 4.735 4.350 -0.002 0.000 0.279 575 E C -0.813 175.759 176.600 -0.046 0.000 1.018 575 E CA -0.853 55.553 56.400 0.010 0.000 0.816 575 E CB 1.399 31.131 29.700 0.053 0.000 1.356 575 E HN -0.112 nan 8.360 nan 0.000 0.462 576 T N -1.734 112.808 114.554 -0.021 0.000 2.918 576 T HA 0.232 4.581 4.350 -0.002 0.000 0.283 576 T C 0.510 175.178 174.700 -0.053 0.000 1.001 576 T CA -0.557 61.527 62.100 -0.027 0.000 1.041 576 T CB 0.438 69.344 68.868 0.063 0.000 1.028 576 T HN 0.468 nan 8.240 nan 0.000 0.511 577 Y N 0.621 120.930 120.300 0.016 0.000 2.256 577 Y HA -0.092 4.456 4.550 -0.002 0.000 0.288 577 Y C 3.217 179.121 175.900 0.007 0.000 1.155 577 Y CA 1.794 59.855 58.100 -0.066 0.000 1.203 577 Y CB -0.693 37.548 38.460 -0.366 0.000 0.980 577 Y HN 0.773 nan 8.280 nan 0.000 0.530 578 S N -0.370 115.464 115.700 0.224 0.000 2.382 578 S HA -0.169 4.299 4.470 -0.002 0.000 0.228 578 S C 2.032 176.690 174.600 0.096 0.000 1.027 578 S CA 1.088 59.387 58.200 0.164 0.000 0.991 578 S CB -0.427 62.859 63.200 0.144 0.000 0.823 578 S HN 0.409 nan 8.310 nan 0.000 0.469 579 A N 0.240 123.106 122.820 0.078 0.000 2.307 579 A HA 0.512 4.831 4.320 -0.002 0.000 0.218 579 A C 0.734 178.345 177.584 0.044 0.000 1.228 579 A CA -0.221 51.846 52.037 0.051 0.000 0.857 579 A CB 0.026 19.051 19.000 0.042 0.000 0.897 579 A HN 0.394 nan 8.150 nan 0.000 0.495 580 S N -0.552 115.188 115.700 0.066 0.000 2.621 580 S HA 0.610 5.079 4.470 -0.002 0.000 0.302 580 S C -0.933 173.708 174.600 0.069 0.000 1.093 580 S CA -0.585 57.664 58.200 0.081 0.000 1.017 580 S CB 1.667 64.971 63.200 0.173 0.000 1.077 580 S HN 0.494 nan 8.310 nan 0.000 0.517 581 D N -1.066 119.344 120.400 0.018 0.000 2.654 581 D HA 0.557 5.196 4.640 -0.002 0.000 0.231 581 D C 0.489 176.795 176.300 0.011 0.000 1.239 581 D CA -0.413 53.602 54.000 0.024 0.000 0.790 581 D CB 1.072 41.858 40.800 -0.025 0.000 1.480 581 D HN 0.445 nan 8.370 nan 0.000 0.442 582 A N 1.143 124.038 122.820 0.126 0.000 1.986 582 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 582 A C 2.148 179.791 177.584 0.098 0.000 1.171 582 A CA 2.313 54.473 52.037 0.204 0.000 0.640 582 A CB -1.058 18.046 19.000 0.173 0.000 0.811 582 A HN 0.899 nan 8.150 nan 0.000 0.451 583 V N -2.660 117.248 119.914 -0.011 0.000 3.078 583 V HA -0.217 3.902 4.120 -0.002 0.000 0.265 583 V C 1.769 177.757 176.094 -0.177 0.000 1.122 583 V CA 2.054 64.258 62.300 -0.160 0.000 1.141 583 V CB -1.070 30.554 31.823 -0.332 0.000 0.735 583 V HN 0.639 nan 8.190 nan 0.000 0.498 584 Q N -0.257 119.345 119.800 -0.329 0.000 2.435 584 Q HA 0.222 4.561 4.340 -0.002 0.000 0.207 584 Q C -0.368 175.403 176.000 -0.381 0.000 0.956 584 Q CA 0.692 56.238 55.803 -0.429 0.000 0.917 584 Q CB 0.126 28.315 28.738 -0.916 0.000 0.997 584 Q HN 0.724 nan 8.270 nan 0.000 0.497 585 F N -0.740 119.336 119.950 0.211 0.000 2.551 585 F HA 0.264 4.790 4.527 -0.002 0.000 0.316 585 F C 0.645 176.565 175.800 0.201 0.000 1.089 585 F CA -1.556 56.558 58.000 0.190 0.000 0.915 585 F CB 1.287 40.373 39.000 0.144 0.000 1.186 585 F HN -0.205 nan 8.300 nan 0.000 0.456 586 D N 1.025 121.664 120.400 0.399 0.000 2.305 586 D HA 0.261 4.900 4.640 -0.002 0.000 0.206 586 D C 0.269 176.697 176.300 0.215 0.000 0.974 586 D CA 0.711 54.886 54.000 0.291 0.000 0.871 586 D CB 0.708 41.707 40.800 0.331 0.000 0.947 586 D HN 0.439 nan 8.370 nan 0.000 0.516 587 A N 0.434 123.397 122.820 0.239 0.000 2.515 587 A HA 0.560 4.879 4.320 -0.002 0.000 0.298 587 A C -1.089 176.585 177.584 0.151 0.000 1.059 587 A CA -0.527 51.618 52.037 0.180 0.000 0.698 587 A CB 2.099 21.183 19.000 0.141 0.000 1.289 587 A HN -0.092 nan 8.150 nan 0.000 0.404 588 V N 1.492 121.483 119.914 0.129 0.000 2.540 588 V HA 0.603 4.722 4.120 -0.002 0.000 0.302 588 V C -0.663 175.473 176.094 0.071 0.000 1.035 588 V CA -0.513 61.828 62.300 0.067 0.000 0.873 588 V CB 1.641 33.541 31.823 0.128 0.000 0.992 588 V HN 0.721 nan 8.190 nan 0.000 0.428 589 V N 5.175 125.110 119.914 0.034 0.000 2.531 589 V HA 0.430 4.549 4.120 -0.002 0.000 0.301 589 V C -0.243 175.855 176.094 0.006 0.000 1.034 589 V CA -0.711 61.634 62.300 0.076 0.000 0.865 589 V CB 2.215 34.133 31.823 0.159 0.000 0.995 589 V HN 0.611 nan 8.190 nan 0.000 0.424 590 V N 4.578 124.461 119.914 -0.052 0.000 2.432 590 V HA 0.570 4.689 4.120 -0.002 0.000 0.271 590 V C 0.832 176.866 176.094 -0.100 0.000 1.046 590 V CA -0.266 61.956 62.300 -0.131 0.000 0.945 590 V CB 1.176 32.766 31.823 -0.389 0.000 0.992 590 V HN 1.004 nan 8.190 nan 0.000 0.471 591 A N 3.730 126.525 122.820 -0.042 0.000 2.366 591 A HA 0.306 4.625 4.320 -0.002 0.000 0.249 591 A C 0.294 177.844 177.584 -0.057 0.000 1.084 591 A CA -0.349 51.658 52.037 -0.051 0.000 0.794 591 A CB 0.181 19.175 19.000 -0.010 0.000 1.034 591 A HN 0.820 nan 8.150 nan 0.000 0.491 592 D N 0.305 120.659 120.400 -0.076 0.000 2.382 592 D HA 0.388 5.027 4.640 -0.002 0.000 0.259 592 D C 1.194 177.480 176.300 -0.024 0.000 1.224 592 D CA 1.850 55.811 54.000 -0.064 0.000 0.894 592 D CB 0.205 40.958 40.800 -0.078 0.000 1.127 592 D HN 1.089 nan 8.370 nan 0.000 0.487 593 G N 2.711 111.506 108.800 -0.008 0.000 2.201 593 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.212 593 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.212 593 G C 0.897 175.833 174.900 0.061 0.000 0.994 593 G CA 0.380 45.492 45.100 0.020 0.000 0.644 593 G HN 0.774 nan 8.290 nan 0.000 0.508 594 A N 0.916 123.788 122.820 0.087 0.000 2.238 594 A HA 0.398 4.717 4.320 -0.002 0.000 0.210 594 A C 2.010 179.765 177.584 0.285 0.000 1.179 594 A CA 1.573 53.727 52.037 0.194 0.000 0.827 594 A CB -0.257 18.904 19.000 0.269 0.000 0.856 594 A HN 0.725 nan 8.150 nan 0.000 0.488 595 E N 0.491 120.778 120.200 0.144 0.000 2.219 595 E HA -0.174 4.175 4.350 -0.002 0.000 0.198 595 E C 1.641 178.383 176.600 0.237 0.000 0.998 595 E CA 1.451 57.934 56.400 0.138 0.000 0.818 595 E CB -1.058 28.639 29.700 -0.005 0.000 0.741 595 E HN 0.385 nan 8.360 nan 0.000 0.477 596 G N 1.356 110.253 108.800 0.163 0.000 2.509 596 G HA2 -0.111 3.847 3.960 -0.002 0.000 0.218 596 G HA3 -0.111 3.847 3.960 -0.002 0.000 0.218 596 G C 1.646 176.601 174.900 0.092 0.000 1.124 596 G CA 0.404 45.570 45.100 0.109 0.000 0.776 596 G HN 0.261 nan 8.290 nan 0.000 0.547 597 L N -0.796 120.483 121.223 0.094 0.000 2.554 597 L HA 0.270 4.609 4.340 -0.002 0.000 0.226 597 L C 0.856 177.517 176.870 -0.347 0.000 1.137 597 L CA 0.084 54.815 54.840 -0.182 0.000 0.863 597 L CB 0.050 41.841 42.059 -0.447 0.000 0.985 597 L HN 0.100 nan 8.230 nan 0.000 0.451 598 F N 0.180 120.105 119.950 -0.042 0.000 2.837 598 F HA 0.322 4.848 4.527 -0.002 0.000 0.298 598 F C 1.527 177.327 175.800 0.001 0.000 1.161 598 F CA -0.847 57.138 58.000 -0.025 0.000 1.353 598 F CB -0.174 38.808 39.000 -0.031 0.000 0.951 598 F HN -0.125 nan 8.300 nan 0.000 0.508 599 G N 0.316 109.183 108.800 0.111 0.000 2.353 599 G HA2 0.261 4.220 3.960 -0.002 0.000 0.239 599 G HA3 0.261 4.220 3.960 -0.002 0.000 0.239 599 G C 1.040 175.991 174.900 0.085 0.000 1.295 599 G CA 0.186 45.335 45.100 0.082 0.000 0.884 599 G HN 0.459 nan 8.290 nan 0.000 0.537 600 A N 1.890 124.739 122.820 0.048 0.000 2.070 600 A HA -0.004 4.315 4.320 -0.002 0.000 0.220 600 A C 1.648 179.239 177.584 0.012 0.000 1.159 600 A CA 1.714 53.758 52.037 0.010 0.000 0.656 600 A CB -0.003 18.981 19.000 -0.025 0.000 0.800 600 A HN 0.533 nan 8.150 nan 0.000 0.453 601 D N -0.768 119.656 120.400 0.039 0.000 2.349 601 D HA 0.032 4.671 4.640 -0.002 0.000 0.214 601 D C 1.966 178.329 176.300 0.104 0.000 1.063 601 D CA 0.798 54.828 54.000 0.050 0.000 0.847 601 D CB 0.106 40.923 40.800 0.028 0.000 0.933 601 D HN 0.529 nan 8.370 nan 0.000 0.513 602 S N -0.328 115.463 115.700 0.150 0.000 2.442 602 S HA -0.172 4.297 4.470 -0.002 0.000 0.236 602 S C 1.705 176.415 174.600 0.183 0.000 1.007 602 S CA 0.446 58.732 58.200 0.143 0.000 0.965 602 S CB -0.525 62.738 63.200 0.105 0.000 0.773 602 S HN 0.104 nan 8.310 nan 0.000 0.504 603 F N 3.112 123.053 119.950 -0.015 0.000 2.186 603 F HA 0.037 4.563 4.527 -0.002 0.000 0.299 603 F C 2.787 178.581 175.800 -0.009 0.000 1.090 603 F CA 1.342 59.335 58.000 -0.011 0.000 1.307 603 F CB -0.762 38.232 39.000 -0.010 0.000 1.019 603 F HN 0.514 nan 8.300 nan 0.000 0.489 604 T N -4.545 110.115 114.554 0.177 0.000 2.975 604 T HA 0.242 4.591 4.350 -0.002 0.000 0.261 604 T C 0.443 175.173 174.700 0.050 0.000 0.984 604 T CA -0.029 62.128 62.100 0.096 0.000 0.911 604 T CB -0.638 68.280 68.868 0.084 0.000 1.127 604 T HN -0.098 nan 8.240 nan 0.000 0.514 605 V N 2.794 122.735 119.914 0.046 0.000 2.599 605 V HA 0.176 4.295 4.120 -0.002 0.000 0.300 605 V C 0.459 176.557 176.094 0.006 0.000 1.034 605 V CA -0.297 62.016 62.300 0.022 0.000 1.115 605 V CB 0.524 32.358 31.823 0.019 0.000 0.934 605 V HN 0.620 nan 8.190 nan 0.000 0.485 606 E N 8.826 129.027 120.200 0.002 0.000 2.366 606 E HA 0.150 4.499 4.350 -0.002 0.000 0.266 606 E C -2.064 174.527 176.600 -0.015 0.000 1.015 606 E CA -1.511 54.886 56.400 -0.006 0.000 0.906 606 E CB 0.813 30.510 29.700 -0.005 0.000 0.979 606 E HN 0.605 nan 8.360 nan 0.000 0.443 607 P HA -0.011 nan 4.420 nan 0.000 0.231 607 P C -0.635 176.647 177.300 -0.030 0.000 1.756 607 P CA -0.100 62.979 63.100 -0.035 0.000 0.990 607 P CB -0.372 31.300 31.700 -0.047 0.000 1.973 608 S N 0.268 115.954 115.700 -0.023 0.000 2.600 608 S HA 0.375 4.844 4.470 -0.002 0.000 0.265 608 S C 1.728 176.314 174.600 -0.023 0.000 1.325 608 S CA -0.105 58.083 58.200 -0.020 0.000 1.002 608 S CB 0.920 64.111 63.200 -0.015 0.000 0.921 608 S HN 0.223 nan 8.310 nan 0.000 0.554 609 A N 1.674 124.482 122.820 -0.020 0.000 1.908 609 A HA 0.101 4.420 4.320 -0.002 0.000 0.218 609 A C 2.047 179.619 177.584 -0.020 0.000 1.181 609 A CA 1.617 53.642 52.037 -0.021 0.000 0.627 609 A CB -1.602 17.388 19.000 -0.017 0.000 0.818 609 A HN 1.193 nan 8.150 nan 0.000 0.445 610 G N -0.791 108.000 108.800 -0.016 0.000 2.985 610 G HA2 0.151 4.110 3.960 -0.002 0.000 0.209 610 G HA3 0.151 4.110 3.960 -0.002 0.000 0.209 610 G C 1.522 176.414 174.900 -0.014 0.000 1.165 610 G CA 1.097 46.189 45.100 -0.013 0.000 0.776 610 G HN 0.769 nan 8.290 nan 0.000 0.541 611 S N -0.213 115.477 115.700 -0.017 0.000 2.470 611 S HA 0.251 4.720 4.470 -0.002 0.000 0.225 611 S C 1.965 176.551 174.600 -0.023 0.000 1.006 611 S CA 0.996 59.185 58.200 -0.018 0.000 0.934 611 S CB -0.337 62.851 63.200 -0.020 0.000 0.778 611 S HN 1.314 nan 8.310 nan 0.000 0.517 612 G N 1.776 110.559 108.800 -0.029 0.000 2.341 612 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.292 612 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.292 612 G C 0.260 175.128 174.900 -0.054 0.000 1.021 612 G CA 0.199 45.278 45.100 -0.036 0.000 0.905 612 G HN 1.282 nan 8.290 nan 0.000 0.508 613 A N -0.313 122.467 122.820 -0.066 0.000 2.483 613 A HA 0.653 4.972 4.320 -0.002 0.000 0.238 613 A C 0.991 178.481 177.584 -0.155 0.000 1.070 613 A CA 0.969 52.944 52.037 -0.104 0.000 0.770 613 A CB 0.633 19.576 19.000 -0.094 0.000 1.008 613 A HN 1.505 nan 8.150 nan 0.000 0.497 614 S N -0.248 115.293 115.700 -0.265 0.000 2.562 614 S HA 0.366 4.835 4.470 -0.002 0.000 0.275 614 S C 1.430 175.809 174.600 -0.367 0.000 1.281 614 S CA 0.102 58.090 58.200 -0.354 0.000 1.045 614 S CB 0.546 63.392 63.200 -0.591 0.000 0.962 614 S HN 1.109 nan 8.310 nan 0.000 0.503 615 T N 2.886 117.290 114.554 -0.250 0.000 3.107 615 T HA 0.190 4.539 4.350 -0.002 0.000 0.249 615 T C 1.499 176.084 174.700 -0.192 0.000 1.096 615 T CA 0.157 62.142 62.100 -0.192 0.000 1.012 615 T CB -0.308 68.495 68.868 -0.109 0.000 0.977 615 T HN 0.560 nan 8.240 nan 0.000 0.527 616 L N 0.271 121.337 121.223 -0.261 0.000 2.395 616 L HA 0.230 4.569 4.340 -0.002 0.000 0.218 616 L C 0.267 177.143 176.870 0.010 0.000 1.130 616 L CA 0.258 55.037 54.840 -0.101 0.000 0.826 616 L CB -0.281 41.782 42.059 0.007 0.000 0.941 616 L HN 0.549 nan 8.230 nan 0.000 0.451 617 Y N -4.294 115.998 120.300 -0.014 0.000 2.609 617 Y HA 0.637 5.186 4.550 -0.002 0.000 0.336 617 Y C -2.942 172.919 175.900 -0.065 0.000 1.129 617 Y CA -3.671 54.418 58.100 -0.019 0.000 1.040 617 Y CB -0.438 38.024 38.460 0.004 0.000 1.310 617 Y HN -0.270 nan 8.280 nan 0.000 0.460 618 P HA 0.233 nan 4.420 nan 0.000 0.267 618 P C -0.478 176.829 177.300 0.011 0.000 1.200 618 P CA 0.260 63.369 63.100 0.015 0.000 0.772 618 P CB 0.488 32.185 31.700 -0.006 0.000 0.855 619 A N 2.742 125.516 122.820 -0.077 0.000 2.573 619 A HA 0.340 4.659 4.320 -0.002 0.000 0.250 619 A C 1.567 178.999 177.584 -0.252 0.000 1.049 619 A CA 0.795 52.764 52.037 -0.114 0.000 0.767 619 A CB -1.567 17.371 19.000 -0.104 0.000 0.965 619 A HN 0.948 nan 8.150 nan 0.000 0.514 620 G N 2.140 110.810 108.800 -0.216 0.000 2.162 620 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.260 620 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.260 620 G C 1.092 175.727 174.900 -0.442 0.000 0.976 620 G CA 1.103 45.941 45.100 -0.438 0.000 0.655 620 G HN 1.157 nan 8.290 nan 0.000 0.533 621 R N 1.534 121.864 120.500 -0.283 0.000 2.094 621 R HA -0.050 4.289 4.340 -0.002 0.000 0.239 621 R C 0.116 176.220 176.300 -0.328 0.000 1.137 621 R CA 2.610 58.553 56.100 -0.261 0.000 0.943 621 R CB -1.374 28.837 30.300 -0.148 0.000 0.850 621 R HN 0.477 nan 8.270 nan 0.000 0.433 622 P HA -0.135 nan 4.420 nan 0.000 0.215 622 P C 1.289 178.403 177.300 -0.310 0.000 1.157 622 P CA 0.975 63.613 63.100 -0.769 0.000 0.868 622 P CB -0.144 30.559 31.700 -1.662 0.000 0.788 623 L N -0.430 120.676 121.223 -0.195 0.000 2.141 623 L HA -0.109 4.230 4.340 -0.002 0.000 0.209 623 L C 1.952 178.982 176.870 0.266 0.000 1.094 623 L CA 1.873 56.854 54.840 0.234 0.000 0.763 623 L CB -1.633 40.631 42.059 0.341 0.000 0.908 623 L HN -0.125 nan 8.230 nan 0.000 0.437 624 N N -0.058 118.749 118.700 0.179 0.000 2.120 624 N HA -0.184 4.555 4.740 -0.002 0.000 0.188 624 N C 1.822 177.397 175.510 0.108 0.000 1.024 624 N CA 1.865 55.020 53.050 0.175 0.000 0.852 624 N CB -0.224 38.248 38.487 -0.025 0.000 1.003 624 N HN 0.468 nan 8.380 nan 0.000 0.424 625 I N -0.163 120.474 120.570 0.112 0.000 2.163 625 I HA -0.260 3.909 4.170 -0.002 0.000 0.243 625 I C 2.125 178.345 176.117 0.172 0.000 1.085 625 I CA 0.657 62.054 61.300 0.161 0.000 1.347 625 I CB -0.295 37.851 38.000 0.242 0.000 1.044 625 I HN 0.180 nan 8.210 nan 0.000 0.408 626 L N 0.724 122.081 121.223 0.222 0.000 1.994 626 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 626 L C 2.318 179.255 176.870 0.111 0.000 1.071 626 L CA 1.899 56.849 54.840 0.183 0.000 0.745 626 L CB -0.523 41.668 42.059 0.220 0.000 0.892 626 L HN 0.125 nan 8.230 nan 0.000 0.431 627 L N -0.804 120.474 121.223 0.092 0.000 2.046 627 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 627 L C 2.282 179.120 176.870 -0.054 0.000 1.077 627 L CA 1.234 56.097 54.840 0.038 0.000 0.747 627 L CB -0.796 41.280 42.059 0.029 0.000 0.896 627 L HN 0.298 nan 8.230 nan 0.000 0.432 628 D N 0.197 120.505 120.400 -0.154 0.000 2.097 628 D HA -0.168 4.471 4.640 -0.002 0.000 0.195 628 D C 2.231 178.194 176.300 -0.562 0.000 0.989 628 D CA 1.536 55.201 54.000 -0.558 0.000 0.827 628 D CB -0.062 40.450 40.800 -0.479 0.000 0.966 628 D HN 0.294 nan 8.370 nan 0.000 0.456 629 A N 0.353 123.096 122.820 -0.128 0.000 1.883 629 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 629 A C 2.181 179.790 177.584 0.042 0.000 1.186 629 A CA 1.291 53.355 52.037 0.045 0.000 0.624 629 A CB -1.096 17.991 19.000 0.144 0.000 0.822 629 A HN 0.272 nan 8.150 nan 0.000 0.444 630 F N 0.497 120.394 119.950 -0.088 0.000 2.075 630 F HA -0.160 4.366 4.527 -0.002 0.000 0.297 630 F C 2.479 178.209 175.800 -0.117 0.000 1.113 630 F CA 1.999 59.941 58.000 -0.095 0.000 1.218 630 F CB -0.217 38.716 39.000 -0.113 0.000 0.984 630 F HN 0.097 nan 8.300 nan 0.000 0.472 631 R N -0.941 119.488 120.500 -0.118 0.000 2.120 631 R HA -0.150 4.189 4.340 -0.002 0.000 0.234 631 R C 1.938 178.213 176.300 -0.040 0.000 1.123 631 R CA 1.210 57.206 56.100 -0.174 0.000 0.975 631 R CB -0.544 29.669 30.300 -0.145 0.000 0.866 631 R HN 0.276 nan 8.270 nan 0.000 0.446 632 F N -0.481 119.455 119.950 -0.024 0.000 2.661 632 F HA 0.188 4.714 4.527 -0.002 0.000 0.298 632 F C 1.703 177.602 175.800 0.165 0.000 1.137 632 F CA 0.776 58.828 58.000 0.087 0.000 1.454 632 F CB -0.229 38.783 39.000 0.020 0.000 1.103 632 F HN 0.252 nan 8.300 nan 0.000 0.577 633 G N 0.349 109.224 108.800 0.125 0.000 2.144 633 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 633 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 633 G C 0.447 175.431 174.900 0.140 0.000 0.988 633 G CA -0.347 44.813 45.100 0.099 0.000 0.659 633 G HN 0.335 nan 8.290 nan 0.000 0.522 634 K N 0.836 121.293 120.400 0.096 0.000 2.168 634 K HA 0.466 4.785 4.320 -0.002 0.000 0.258 634 K C 0.645 177.344 176.600 0.165 0.000 1.010 634 K CA -0.092 56.261 56.287 0.111 0.000 0.929 634 K CB 0.485 33.056 32.500 0.120 0.000 0.998 634 K HN 0.081 nan 8.250 nan 0.000 0.479 635 T N 1.817 116.519 114.554 0.248 0.000 2.866 635 T HA 0.105 4.454 4.350 -0.002 0.000 0.293 635 T C -0.016 174.775 174.700 0.151 0.000 1.005 635 T CA -0.337 61.901 62.100 0.231 0.000 1.162 635 T CB -0.185 68.873 68.868 0.318 0.000 0.968 635 T HN 0.411 nan 8.240 nan 0.000 0.530 636 V N 1.200 121.171 119.914 0.096 0.000 2.769 636 V HA 1.059 5.178 4.120 -0.002 0.000 0.312 636 V C 0.071 176.247 176.094 0.137 0.000 1.061 636 V CA -0.770 61.597 62.300 0.112 0.000 0.931 636 V CB 2.056 33.948 31.823 0.115 0.000 1.010 636 V HN 0.978 nan 8.190 nan 0.000 0.433 637 G N 1.203 110.104 108.800 0.168 0.000 2.690 637 G HA2 0.975 4.933 3.960 -0.002 0.000 0.291 637 G HA3 0.975 4.933 3.960 -0.002 0.000 0.291 637 G C -1.123 173.886 174.900 0.181 0.000 1.403 637 G CA -0.406 44.871 45.100 0.295 0.000 0.864 637 G HN 1.777 nan 8.290 nan 0.000 0.480 638 A N 0.123 123.042 122.820 0.164 0.000 2.520 638 A HA 0.778 5.097 4.320 -0.002 0.000 0.298 638 A C -1.278 176.208 177.584 -0.164 0.000 1.051 638 A CA -0.499 51.515 52.037 -0.038 0.000 0.690 638 A CB 1.320 20.268 19.000 -0.087 0.000 1.281 638 A HN 0.737 nan 8.150 nan 0.000 0.402 639 L N 2.294 123.366 121.223 -0.252 0.000 2.329 639 L HA 0.649 4.987 4.340 -0.002 0.000 0.279 639 L C 1.336 178.089 176.870 -0.196 0.000 1.014 639 L CA 0.317 54.954 54.840 -0.338 0.000 0.814 639 L CB 1.566 43.384 42.059 -0.403 0.000 1.257 639 L HN 1.408 nan 8.230 nan 0.000 0.424 640 G N 1.981 110.681 108.800 -0.166 0.000 2.652 640 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.318 640 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.318 640 G C 0.846 175.692 174.900 -0.089 0.000 1.295 640 G CA 0.533 45.569 45.100 -0.107 0.000 0.999 640 G HN 0.596 nan 8.290 nan 0.000 0.548 641 S N 1.570 117.227 115.700 -0.072 0.000 2.603 641 S HA 0.142 4.611 4.470 -0.002 0.000 0.229 641 S C 2.304 176.857 174.600 -0.079 0.000 0.972 641 S CA 1.442 59.605 58.200 -0.062 0.000 0.935 641 S CB -0.413 62.762 63.200 -0.041 0.000 0.769 641 S HN 1.320 nan 8.310 nan 0.000 0.536 642 G N 2.075 110.813 108.800 -0.102 0.000 2.462 642 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.220 642 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.220 642 G C 1.553 176.347 174.900 -0.176 0.000 1.121 642 G CA 1.145 46.156 45.100 -0.147 0.000 0.758 642 G HN 0.677 nan 8.290 nan 0.000 0.559 643 S N 0.956 116.578 115.700 -0.131 0.000 2.440 643 S HA -0.142 4.327 4.470 -0.002 0.000 0.238 643 S C 1.695 176.222 174.600 -0.122 0.000 1.010 643 S CA 1.570 59.698 58.200 -0.119 0.000 0.972 643 S CB -0.232 62.918 63.200 -0.084 0.000 0.774 643 S HN 0.283 nan 8.310 nan 0.000 0.501 644 D N 2.510 122.846 120.400 -0.107 0.000 2.182 644 D HA -0.002 4.637 4.640 -0.002 0.000 0.201 644 D C 2.176 178.411 176.300 -0.108 0.000 0.986 644 D CA 1.385 55.333 54.000 -0.087 0.000 0.847 644 D CB -0.647 40.121 40.800 -0.054 0.000 0.942 644 D HN 0.595 nan 8.370 nan 0.000 0.467 645 A N 0.343 123.049 122.820 -0.190 0.000 1.933 645 A HA -0.108 4.211 4.320 -0.002 0.000 0.218 645 A C 2.331 179.788 177.584 -0.212 0.000 1.175 645 A CA 0.779 52.653 52.037 -0.273 0.000 0.628 645 A CB -0.636 17.889 19.000 -0.791 0.000 0.814 645 A HN 0.232 nan 8.150 nan 0.000 0.444 646 L N -0.685 120.413 121.223 -0.209 0.000 2.046 646 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 646 L C 2.587 179.359 176.870 -0.164 0.000 1.077 646 L CA 1.580 56.307 54.840 -0.189 0.000 0.747 646 L CB -0.698 41.256 42.059 -0.175 0.000 0.896 646 L HN 0.465 nan 8.230 nan 0.000 0.432 647 E N -0.058 120.065 120.200 -0.129 0.000 2.077 647 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 647 E C 2.355 178.900 176.600 -0.091 0.000 0.989 647 E CA 1.442 57.779 56.400 -0.105 0.000 0.800 647 E CB -0.063 29.589 29.700 -0.080 0.000 0.746 647 E HN 0.379 nan 8.360 nan 0.000 0.452 648 S N 0.214 115.874 115.700 -0.067 0.000 2.383 648 S HA -0.126 4.343 4.470 -0.002 0.000 0.229 648 S C 1.888 176.454 174.600 -0.058 0.000 1.030 648 S CA 1.161 59.339 58.200 -0.036 0.000 1.002 648 S CB -0.195 63.019 63.200 0.024 0.000 0.829 648 S HN 0.435 nan 8.310 nan 0.000 0.467 649 G N -0.312 108.437 108.800 -0.084 0.000 3.042 649 G HA2 0.171 4.130 3.960 -0.002 0.000 0.212 649 G HA3 0.171 4.130 3.960 -0.002 0.000 0.212 649 G C 0.091 174.880 174.900 -0.184 0.000 1.166 649 G CA -0.264 44.766 45.100 -0.117 0.000 0.767 649 G HN 0.496 nan 8.290 nan 0.000 0.546 650 Q N -0.921 118.774 119.800 -0.175 0.000 2.487 650 Q HA -0.162 4.176 4.340 -0.002 0.000 0.279 650 Q C -0.395 175.431 176.000 -0.291 0.000 1.228 650 Q CA 0.410 56.098 55.803 -0.192 0.000 0.873 650 Q CB -1.775 26.868 28.738 -0.158 0.000 1.260 650 Q HN 0.529 nan 8.270 nan 0.000 0.471 651 I N 0.767 121.127 120.570 -0.350 0.000 2.307 651 I HA 0.185 4.354 4.170 -0.002 0.000 0.289 651 I C 0.625 176.542 176.117 -0.333 0.000 1.021 651 I CA -0.334 60.651 61.300 -0.525 0.000 1.224 651 I CB 1.589 39.218 38.000 -0.617 0.000 1.376 651 I HN 0.036 nan 8.210 nan 0.000 0.470 652 S N 3.750 119.280 115.700 -0.284 0.000 2.505 652 S HA 0.075 4.544 4.470 -0.002 0.000 0.276 652 S C 1.352 175.859 174.600 -0.156 0.000 1.274 652 S CA -0.498 57.598 58.200 -0.174 0.000 1.053 652 S CB 0.810 63.934 63.200 -0.126 0.000 0.919 652 S HN 0.743 nan 8.310 nan 0.000 0.490 653 S N 3.777 119.401 115.700 -0.126 0.000 2.555 653 S HA 0.018 4.487 4.470 -0.002 0.000 0.230 653 S C 1.110 175.646 174.600 -0.107 0.000 0.978 653 S CA 0.186 58.318 58.200 -0.114 0.000 0.934 653 S CB -0.200 62.953 63.200 -0.078 0.000 0.766 653 S HN 0.790 nan 8.310 nan 0.000 0.533 654 E N 1.270 121.417 120.200 -0.090 0.000 2.347 654 E HA 0.080 4.429 4.350 -0.002 0.000 0.196 654 E C 0.428 176.978 176.600 -0.083 0.000 1.008 654 E CA 0.291 56.648 56.400 -0.073 0.000 0.852 654 E CB -0.063 29.606 29.700 -0.053 0.000 0.783 654 E HN 0.478 nan 8.360 nan 0.000 0.505 655 R N 1.871 122.315 120.500 -0.093 0.000 2.643 655 R HA 0.096 4.435 4.340 -0.002 0.000 0.270 655 R C 0.707 176.893 176.300 -0.190 0.000 1.061 655 R CA -0.092 55.959 56.100 -0.081 0.000 1.107 655 R CB 0.237 30.548 30.300 0.019 0.000 0.999 655 R HN 0.091 nan 8.270 nan 0.000 0.460 656 Q N 0.289 119.984 119.800 -0.176 0.000 2.330 656 Q HA 0.106 4.445 4.340 -0.002 0.000 0.279 656 Q C 1.041 176.553 176.000 -0.813 0.000 1.024 656 Q CA 1.115 56.745 55.803 -0.288 0.000 0.900 656 Q CB 0.551 29.294 28.738 0.008 0.000 1.221 656 Q HN 0.905 nan 8.270 nan 0.000 0.396 657 G N 1.315 109.320 108.800 -1.325 0.000 2.148 657 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.254 657 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.254 657 G C -0.134 174.107 174.900 -1.099 0.000 0.981 657 G CA 0.189 44.104 45.100 -1.976 0.000 0.670 657 G HN 0.414 nan 8.290 nan 0.000 0.528 658 V N 0.587 119.934 119.914 -0.945 0.000 2.409 658 V HA 0.689 4.808 4.120 -0.002 0.000 0.291 658 V C -0.515 175.209 176.094 -0.617 0.000 1.020 658 V CA -1.007 60.980 62.300 -0.523 0.000 0.848 658 V CB 1.127 32.803 31.823 -0.246 0.000 0.990 658 V HN 0.255 nan 8.190 nan 0.000 0.430 659 Y N 2.068 122.353 120.300 -0.026 0.000 2.409 659 Y HA 0.693 5.242 4.550 -0.002 0.000 0.343 659 Y C 0.601 176.613 175.900 0.187 0.000 0.973 659 Y CA -0.851 57.270 58.100 0.036 0.000 1.064 659 Y CB 2.347 40.769 38.460 -0.064 0.000 1.207 659 Y HN 0.687 nan 8.280 nan 0.000 0.452 660 T N -0.619 114.128 114.554 0.321 0.000 2.912 660 T HA 0.941 5.290 4.350 -0.002 0.000 0.288 660 T C -0.141 174.724 174.700 0.274 0.000 1.030 660 T CA -0.889 61.356 62.100 0.241 0.000 1.020 660 T CB 1.992 70.906 68.868 0.077 0.000 1.056 660 T HN 0.965 nan 8.240 nan 0.000 0.480 661 G N 0.375 109.210 108.800 0.059 0.000 2.696 661 G HA2 0.459 4.418 3.960 -0.002 0.000 0.295 661 G HA3 0.459 4.418 3.960 -0.002 0.000 0.295 661 G C 0.155 174.969 174.900 -0.143 0.000 1.398 661 G CA -0.792 44.300 45.100 -0.015 0.000 0.920 661 G HN 0.747 nan 8.290 nan 0.000 0.492 662 K N -0.307 120.046 120.400 -0.078 0.000 2.062 662 K HA -0.039 4.280 4.320 -0.002 0.000 0.205 662 K C 0.560 177.086 176.600 -0.124 0.000 1.051 662 K CA 1.626 57.864 56.287 -0.082 0.000 0.941 662 K CB -0.057 32.419 32.500 -0.039 0.000 0.719 662 K HN 0.692 nan 8.250 nan 0.000 0.440 663 N N -2.565 116.052 118.700 -0.138 0.000 2.853 663 N HA 0.213 4.952 4.740 -0.002 0.000 0.258 663 N C -1.286 174.117 175.510 -0.177 0.000 1.444 663 N CA -0.582 52.380 53.050 -0.147 0.000 0.837 663 N CB 1.020 39.463 38.487 -0.073 0.000 1.489 663 N HN -0.064 nan 8.380 nan 0.000 0.529 664 A N -0.475 122.265 122.820 -0.133 0.000 3.074 664 A HA 0.555 4.874 4.320 -0.002 0.000 0.251 664 A C 0.706 178.314 177.584 0.039 0.000 1.695 664 A CA 0.073 52.074 52.037 -0.059 0.000 1.343 664 A CB -1.740 17.236 19.000 -0.040 0.000 1.078 664 A HN 0.776 nan 8.150 nan 0.000 0.644 665 G N -0.765 108.071 108.800 0.060 0.000 2.531 665 G HA2 0.356 4.315 3.960 -0.002 0.000 0.281 665 G HA3 0.356 4.315 3.960 -0.002 0.000 0.281 665 G C 0.203 175.159 174.900 0.093 0.000 1.382 665 G CA -0.173 44.966 45.100 0.064 0.000 1.045 665 G HN 0.251 nan 8.290 nan 0.000 0.533 666 D N -0.312 120.123 120.400 0.059 0.000 2.178 666 D HA -0.055 4.584 4.640 -0.002 0.000 0.202 666 D C 2.634 178.959 176.300 0.042 0.000 0.974 666 D CA 1.326 55.351 54.000 0.042 0.000 0.841 666 D CB -0.267 40.547 40.800 0.024 0.000 0.953 666 D HN 0.321 nan 8.370 nan 0.000 0.478 667 A N 0.078 122.934 122.820 0.060 0.000 1.933 667 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 667 A C 2.050 179.679 177.584 0.075 0.000 1.175 667 A CA 0.865 52.937 52.037 0.057 0.000 0.628 667 A CB -0.828 18.213 19.000 0.069 0.000 0.814 667 A HN 0.247 nan 8.150 nan 0.000 0.444 668 F N 0.735 120.665 119.950 -0.032 0.000 2.163 668 F HA 0.086 4.612 4.527 -0.002 0.000 0.297 668 F C 2.513 178.267 175.800 -0.076 0.000 1.094 668 F CA 0.871 58.844 58.000 -0.046 0.000 1.290 668 F CB -0.421 38.563 39.000 -0.026 0.000 1.017 668 F HN 0.236 nan 8.300 nan 0.000 0.483 669 A N 0.366 123.175 122.820 -0.019 0.000 1.940 669 A HA -0.261 4.057 4.320 -0.002 0.000 0.219 669 A C 2.332 179.807 177.584 -0.183 0.000 1.176 669 A CA 1.933 53.906 52.037 -0.106 0.000 0.631 669 A CB -0.898 18.099 19.000 -0.005 0.000 0.814 669 A HN 0.466 nan 8.150 nan 0.000 0.446 670 K N -0.488 119.827 120.400 -0.143 0.000 2.032 670 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 670 K C 1.337 177.785 176.600 -0.254 0.000 1.048 670 K CA 1.867 58.068 56.287 -0.143 0.000 0.927 670 K CB -0.273 32.178 32.500 -0.082 0.000 0.712 670 K HN 0.373 nan 8.250 nan 0.000 0.441 671 D N 0.813 120.973 120.400 -0.400 0.000 2.117 671 D HA -0.144 4.494 4.640 -0.002 0.000 0.197 671 D C 1.952 177.674 176.300 -0.964 0.000 0.987 671 D CA 0.876 54.437 54.000 -0.731 0.000 0.829 671 D CB -0.066 40.237 40.800 -0.828 0.000 0.961 671 D HN 0.212 nan 8.370 nan 0.000 0.460 672 I N 1.077 121.186 120.570 -0.769 0.000 2.252 672 I HA -0.188 3.980 4.170 -0.002 0.000 0.245 672 I C 2.148 178.116 176.117 -0.248 0.000 1.102 672 I CA 1.038 62.031 61.300 -0.512 0.000 1.385 672 I CB -0.679 37.066 38.000 -0.426 0.000 1.064 672 I HN 0.036 nan 8.210 nan 0.000 0.414 673 K N 0.290 120.567 120.400 -0.205 0.000 2.057 673 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 673 K C 2.371 178.935 176.600 -0.061 0.000 1.049 673 K CA 1.663 57.893 56.287 -0.095 0.000 0.931 673 K CB -0.168 32.285 32.500 -0.078 0.000 0.714 673 K HN 0.172 nan 8.250 nan 0.000 0.440 674 S N 0.220 115.856 115.700 -0.107 0.000 2.356 674 S HA -0.117 4.351 4.470 -0.002 0.000 0.223 674 S C 2.113 176.773 174.600 0.099 0.000 1.032 674 S CA 1.603 59.793 58.200 -0.018 0.000 1.005 674 S CB -0.522 62.657 63.200 -0.035 0.000 0.867 674 S HN 0.464 nan 8.310 nan 0.000 0.449 675 G N 1.617 110.486 108.800 0.115 0.000 2.446 675 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.217 675 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.217 675 G C 1.466 176.537 174.900 0.285 0.000 1.168 675 G CA 0.990 46.357 45.100 0.445 0.000 0.771 675 G HN 0.520 nan 8.290 nan 0.000 0.551 676 L N 1.398 122.716 121.223 0.159 0.000 2.083 676 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 676 L C 3.319 180.289 176.870 0.168 0.000 1.083 676 L CA 1.503 56.445 54.840 0.171 0.000 0.752 676 L CB -0.359 41.773 42.059 0.123 0.000 0.899 676 L HN 0.467 nan 8.230 nan 0.000 0.433 677 S N -1.826 113.932 115.700 0.098 0.000 2.406 677 S HA -0.145 4.324 4.470 -0.002 0.000 0.228 677 S C 1.887 176.521 174.600 0.058 0.000 1.020 677 S CA 1.416 59.655 58.200 0.065 0.000 0.965 677 S CB -0.550 62.668 63.200 0.031 0.000 0.798 677 S HN 0.330 nan 8.310 nan 0.000 0.488 678 T N 0.658 115.226 114.554 0.023 0.000 2.821 678 T HA 0.072 4.421 4.350 -0.002 0.000 0.267 678 T C 0.890 175.569 174.700 -0.035 0.000 1.046 678 T CA 1.249 63.282 62.100 -0.112 0.000 1.139 678 T CB -0.712 67.909 68.868 -0.412 0.000 0.871 678 T HN 0.536 nan 8.240 nan 0.000 0.454 679 F N 0.851 120.724 119.950 -0.128 0.000 2.559 679 F HA -0.304 4.222 4.527 -0.002 0.000 0.681 679 F C 0.172 175.986 175.800 0.023 0.000 0.488 679 F CA 1.905 59.889 58.000 -0.028 0.000 0.759 679 F CB -0.468 38.506 39.000 -0.044 0.000 1.634 679 F HN 0.155 nan 8.300 nan 0.000 0.264 680 K N 0.238 120.573 120.400 -0.108 0.000 2.443 680 K HA 0.492 4.811 4.320 -0.002 0.000 0.252 680 K C -1.452 175.063 176.600 -0.143 0.000 0.933 680 K CA -0.680 55.569 56.287 -0.064 0.000 0.792 680 K CB 0.971 33.578 32.500 0.178 0.000 1.185 680 K HN -0.000 nan 8.250 nan 0.000 0.425 681 F N 5.672 125.675 119.950 0.088 0.000 2.368 681 F HA 0.225 4.751 4.527 -0.001 0.000 0.362 681 F C 1.067 176.936 175.800 0.115 0.000 1.137 681 F CA -0.463 57.569 58.000 0.055 0.000 1.161 681 F CB 0.612 39.582 39.000 -0.049 0.000 1.265 681 F HN 0.434 nan 8.300 nan 0.000 0.530 682 L N 1.923 123.282 121.223 0.227 0.000 2.478 682 L HA -0.106 4.233 4.340 -0.002 0.000 0.223 682 L C 1.859 178.871 176.870 0.236 0.000 1.140 682 L CA 0.373 55.393 54.840 0.300 0.000 0.842 682 L CB -0.341 41.764 42.059 0.077 0.000 0.953 682 L HN 0.538 nan 8.230 nan 0.000 0.452 683 D N 0.175 120.651 120.400 0.126 0.000 2.371 683 D HA -0.178 4.461 4.640 -0.002 0.000 0.221 683 D C 1.709 177.981 176.300 -0.045 0.000 0.986 683 D CA 0.677 54.705 54.000 0.048 0.000 0.899 683 D CB -0.090 40.739 40.800 0.048 0.000 0.902 683 D HN 0.257 nan 8.370 nan 0.000 0.530 684 R N -0.818 119.567 120.500 -0.191 0.000 2.310 684 R HA 0.181 4.520 4.340 -0.002 0.000 0.202 684 R C -0.308 175.594 176.300 -0.664 0.000 0.933 684 R CA -0.027 55.776 56.100 -0.494 0.000 1.054 684 R CB 0.024 29.838 30.300 -0.809 0.000 0.985 684 R HN 0.134 nan 8.270 nan 0.000 0.489 685 F N 0.594 120.559 119.950 0.024 0.000 2.467 685 F HA 0.433 4.959 4.527 -0.002 0.000 0.336 685 F C 0.442 176.255 175.800 0.021 0.000 1.123 685 F CA -1.447 56.591 58.000 0.063 0.000 0.964 685 F CB 1.197 40.292 39.000 0.158 0.000 1.136 685 F HN -0.116 nan 8.300 nan 0.000 0.447 686 A N 2.799 125.730 122.820 0.185 0.000 2.462 686 A HA 0.586 4.905 4.320 -0.002 0.000 0.243 686 A C -0.466 177.172 177.584 0.089 0.000 1.076 686 A CA -0.272 51.829 52.037 0.106 0.000 0.773 686 A CB 0.255 19.312 19.000 0.095 0.000 1.010 686 A HN 0.588 nan 8.150 nan 0.000 0.493 687 V N 2.881 122.818 119.914 0.038 0.000 2.680 687 V HA 0.230 4.349 4.120 -0.002 0.000 0.309 687 V C -0.392 175.712 176.094 0.017 0.000 1.052 687 V CA -0.964 61.339 62.300 0.004 0.000 0.908 687 V CB 1.919 33.715 31.823 -0.045 0.000 1.001 687 V HN 0.936 nan 8.190 nan 0.000 0.431 688 D N 3.175 123.590 120.400 0.025 0.000 2.488 688 D HA 0.123 4.762 4.640 -0.002 0.000 0.238 688 D C 0.260 176.571 176.300 0.018 0.000 1.138 688 D CA 0.546 54.565 54.000 0.032 0.000 0.873 688 D CB 1.101 41.930 40.800 0.049 0.000 1.183 688 D HN 0.578 nan 8.370 nan 0.000 0.458 689 E N 0.000 120.211 120.200 0.019 0.000 2.725 689 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 689 E CA 0.000 56.407 56.400 0.011 0.000 0.976 689 E CB 0.000 29.707 29.700 0.011 0.000 0.812 689 E HN 0.000 nan 8.360 nan 0.000 0.440