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 2zzk_1_B DATA FIRST_RESID 11 DATA SEQUENCE NKNVKQERRK KYADLAIQGT NNSSIASKRS VELLYLPKLS SANNFQMDKN DATA SEQUENCE NKLLEYFKFF VPKKIKRSPC INRGYWLRLF AIRSRLNSII EQTPQDKKIV DATA SEQUENCE VVNLGCGYDP LPFQLLDTNN IQSQQYHDRV SFIDIDYSDL LKIKXELIKT DATA SEQUENCE IPELSKIIGL SXXXXXVDDS NVDFLTTPKY LARPCDLNDS KMFSTLLNEC DATA SEQUENCE QLYDPNVVKV FVAEVSLAYM KPERSDSIIE ATSKMENSHF IILEQLIPKG DATA SEQUENCE PFEPFSKQML AHFKRNDSPL QSVLKYNTIE SQVQRFNKLG FAYVNVGDMF DATA SEQUENCE QLWESADEAT KKELLKVEPF DELEEFHLFC HHYVLCHATN YKEFAFTQGF DATA SEQUENCE LFDRSISEIN LTVDEDYQLL ECECPINRKF GDVDVAGNDV FYMGGSNPYR DATA SEQUENCE VNEILQLSIH YDKIDMKNIE VSSSEVPVAR MCHTFTTISR NNQLLLIGGR DATA SEQUENCE KAPHQGLSDN WIFDMKTREW SMIKSLSHTR FRHSACSLPD GNVLILGGVT DATA SEQUENCE EGPAMLLYNV TEEIFKDVTP KDEFFQNSLV SAGLEFDPVS KQGIILGGGF DATA SEQUENCE MDQTTVSDKA IIFKYDAENA TEPITVIKKL QHPLFQRYGS QIKYITPRKL DATA SEQUENCE LIVGGTSPSG LFDRTNSIIS LDPLSETLTS IPISRRIWED HSLMLAGFSL DATA SEQUENCE VSTSMXTIHI IGGGATCYGF GSVTNVGLKL IAIA 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.508 175.510 -0.003 0.000 1.280 11 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 11 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 12 K N 1.039 121.437 120.400 -0.005 0.000 2.243 12 K HA 0.226 4.539 4.320 -0.012 0.000 0.201 12 K C 0.545 177.141 176.600 -0.006 0.000 1.051 12 K CA 0.944 57.228 56.287 -0.006 0.000 0.970 12 K CB -0.145 32.352 32.500 -0.006 0.000 0.755 12 K HN 0.266 nan 8.250 nan 0.000 0.465 13 N N 1.453 120.149 118.700 -0.007 0.000 2.272 13 N HA -0.123 4.610 4.740 -0.012 0.000 0.185 13 N C 1.665 177.170 175.510 -0.008 0.000 1.014 13 N CA 1.251 54.296 53.050 -0.008 0.000 0.870 13 N CB -0.110 38.372 38.487 -0.009 0.000 0.975 13 N HN 0.020 nan 8.380 nan 0.000 0.433 14 V N 1.272 121.183 119.914 -0.006 0.000 2.719 14 V HA -0.125 3.988 4.120 -0.012 0.000 0.252 14 V C 2.289 178.383 176.094 0.000 0.000 1.065 14 V CA 1.253 63.550 62.300 -0.004 0.000 1.086 14 V CB -0.278 31.544 31.823 -0.001 0.000 0.700 14 V HN 0.253 nan 8.190 nan 0.000 0.467 15 K N -0.193 120.207 120.400 -0.000 0.000 2.314 15 K HA -0.105 4.208 4.320 -0.012 0.000 0.198 15 K C 2.135 178.736 176.600 0.001 0.000 1.045 15 K CA 0.808 57.097 56.287 0.003 0.000 0.988 15 K CB 0.206 32.704 32.500 -0.003 0.000 0.783 15 K HN 0.583 nan 8.250 nan 0.000 0.484 16 Q N 0.449 120.246 119.800 -0.005 0.000 2.089 16 Q HA -0.082 4.251 4.340 -0.012 0.000 0.195 16 Q C 1.399 177.392 176.000 -0.012 0.000 0.963 16 Q CA 0.922 56.720 55.803 -0.009 0.000 0.834 16 Q CB 0.169 28.900 28.738 -0.012 0.000 0.906 16 Q HN 0.143 nan 8.270 nan 0.000 0.452 17 E N 0.573 120.764 120.200 -0.016 0.000 2.267 17 E HA -0.188 4.155 4.350 -0.012 0.000 0.197 17 E C 1.874 178.448 176.600 -0.043 0.000 0.998 17 E CA 0.820 57.203 56.400 -0.028 0.000 0.830 17 E CB 0.014 29.697 29.700 -0.028 0.000 0.751 17 E HN 0.329 nan 8.360 nan 0.000 0.491 18 R N 0.285 120.770 120.500 -0.024 0.000 2.173 18 R HA 0.060 4.393 4.340 -0.012 0.000 0.208 18 R C 2.343 178.657 176.300 0.024 0.000 1.035 18 R CA 0.312 56.395 56.100 -0.029 0.000 1.004 18 R CB 0.123 30.449 30.300 0.043 0.000 0.917 18 R HN -0.064 nan 8.270 nan 0.000 0.462 19 R N 0.618 121.142 120.500 0.041 0.000 2.148 19 R HA -0.077 4.256 4.340 -0.012 0.000 0.227 19 R C 1.379 177.693 176.300 0.024 0.000 1.103 19 R CA 1.323 57.456 56.100 0.057 0.000 0.983 19 R CB 0.179 30.486 30.300 0.012 0.000 0.874 19 R HN 0.066 nan 8.270 nan 0.000 0.451 20 K N 0.564 120.954 120.400 -0.016 0.000 2.116 20 K HA -0.111 4.201 4.320 -0.012 0.000 0.203 20 K C 2.040 178.607 176.600 -0.055 0.000 1.052 20 K CA 1.491 57.759 56.287 -0.031 0.000 0.952 20 K CB 0.065 32.543 32.500 -0.036 0.000 0.729 20 K HN 0.248 nan 8.250 nan 0.000 0.446 21 K N 0.214 120.541 120.400 -0.122 0.000 2.025 21 K HA -0.165 4.148 4.320 -0.012 0.000 0.207 21 K C 1.572 178.065 176.600 -0.179 0.000 1.049 21 K CA 1.558 57.721 56.287 -0.207 0.000 0.933 21 K CB -0.476 31.804 32.500 -0.367 0.000 0.714 21 K HN 0.173 nan 8.250 nan 0.000 0.438 22 Y N 0.929 121.224 120.300 -0.009 0.000 2.561 22 Y HA 0.097 4.640 4.550 -0.012 0.000 0.291 22 Y C 2.403 178.280 175.900 -0.039 0.000 1.141 22 Y CA 0.175 58.271 58.100 -0.008 0.000 1.303 22 Y CB 0.116 38.576 38.460 -0.001 0.000 1.015 22 Y HN 0.255 nan 8.280 nan 0.000 0.547 23 A N -0.542 122.321 122.820 0.072 0.000 2.206 23 A HA -0.072 4.240 4.320 -0.012 0.000 0.211 23 A C 1.110 178.695 177.584 0.001 0.000 1.158 23 A CA 1.424 53.467 52.037 0.010 0.000 0.761 23 A CB -0.241 18.754 19.000 -0.008 0.000 0.801 23 A HN 0.284 nan 8.150 nan 0.000 0.473 24 D N -0.777 119.630 120.400 0.011 0.000 2.394 24 D HA 0.120 4.753 4.640 -0.012 0.000 0.226 24 D C 1.702 178.026 176.300 0.040 0.000 0.990 24 D CA 0.351 54.358 54.000 0.012 0.000 0.902 24 D CB -0.015 40.783 40.800 -0.003 0.000 1.038 24 D HN 0.346 nan 8.370 nan 0.000 0.499 25 L N 0.271 121.538 121.223 0.073 0.000 2.376 25 L HA 0.073 4.406 4.340 -0.012 0.000 0.219 25 L C 2.025 178.978 176.870 0.138 0.000 1.133 25 L CA 0.674 55.595 54.840 0.135 0.000 0.816 25 L CB -0.178 42.016 42.059 0.226 0.000 0.933 25 L HN 0.018 nan 8.230 nan 0.000 0.449 26 A N -0.010 122.818 122.820 0.014 0.000 1.920 26 A HA 0.058 4.371 4.320 -0.012 0.000 0.209 26 A C 2.133 179.649 177.584 -0.113 0.000 1.229 26 A CA 0.206 52.090 52.037 -0.255 0.000 0.671 26 A CB -0.221 18.446 19.000 -0.555 0.000 0.886 26 A HN 0.141 nan 8.150 nan 0.000 0.461 27 I N -0.072 120.471 120.570 -0.046 0.000 2.058 27 I HA -0.213 3.950 4.170 -0.012 0.000 0.235 27 I C 1.203 177.349 176.117 0.048 0.000 1.053 27 I CA 1.762 63.067 61.300 0.008 0.000 1.313 27 I CB -0.075 37.929 38.000 0.007 0.000 1.039 27 I HN 0.588 nan 8.210 nan 0.000 0.396 28 Q N 0.638 120.469 119.800 0.051 0.000 2.347 28 Q HA 0.529 4.861 4.340 -0.012 0.000 0.265 28 Q C -0.241 175.805 176.000 0.077 0.000 1.024 28 Q CA -0.025 55.816 55.803 0.063 0.000 0.731 28 Q CB 1.389 30.153 28.738 0.042 0.000 1.245 28 Q HN 0.511 nan 8.270 nan 0.000 0.472 29 G N 2.019 110.882 108.800 0.105 0.000 2.601 29 G HA2 -0.195 3.758 3.960 -0.012 0.000 0.261 29 G HA3 -0.195 3.758 3.960 -0.012 0.000 0.261 29 G C -0.689 174.271 174.900 0.101 0.000 1.289 29 G CA -0.169 45.009 45.100 0.130 0.000 0.920 29 G HN 1.026 nan 8.290 nan 0.000 0.571 30 T N 0.202 114.826 114.554 0.116 0.000 2.965 30 T HA 0.448 4.791 4.350 -0.012 0.000 0.306 30 T C 0.706 175.468 174.700 0.103 0.000 0.991 30 T CA -0.240 61.916 62.100 0.094 0.000 1.001 30 T CB 1.342 70.264 68.868 0.091 0.000 0.984 30 T HN 0.647 nan 8.240 nan 0.000 0.446 31 N N 2.230 120.975 118.700 0.075 0.000 2.485 31 N HA 0.032 4.765 4.740 -0.012 0.000 0.199 31 N C 0.607 176.151 175.510 0.056 0.000 1.236 31 N CA 0.088 53.177 53.050 0.065 0.000 0.852 31 N CB 0.132 38.643 38.487 0.040 0.000 1.018 31 N HN 0.498 nan 8.380 nan 0.000 0.457 32 N N -0.485 118.260 118.700 0.075 0.000 2.251 32 N HA -0.002 4.730 4.740 -0.012 0.000 0.217 32 N C -0.299 175.282 175.510 0.120 0.000 1.124 32 N CA -0.397 52.697 53.050 0.073 0.000 0.843 32 N CB 0.677 39.215 38.487 0.086 0.000 1.024 32 N HN 0.123 nan 8.380 nan 0.000 0.501 33 S N -0.357 115.427 115.700 0.139 0.000 2.608 33 S HA 0.076 4.538 4.470 -0.012 0.000 0.261 33 S C 1.619 176.315 174.600 0.160 0.000 1.314 33 S CA -0.459 57.862 58.200 0.203 0.000 0.992 33 S CB 1.171 64.507 63.200 0.227 0.000 0.935 33 S HN 0.259 nan 8.310 nan 0.000 0.564 34 S N 0.712 116.577 115.700 0.275 0.000 2.419 34 S HA -0.116 4.347 4.470 -0.012 0.000 0.235 34 S C 1.721 176.392 174.600 0.118 0.000 1.019 34 S CA 0.646 59.026 58.200 0.300 0.000 0.982 34 S CB -0.750 62.789 63.200 0.565 0.000 0.789 34 S HN 0.656 nan 8.310 nan 0.000 0.490 35 I N 2.516 123.188 120.570 0.170 0.000 2.226 35 I HA -0.113 4.050 4.170 -0.012 0.000 0.245 35 I C 2.964 179.112 176.117 0.053 0.000 1.100 35 I CA 1.279 62.688 61.300 0.182 0.000 1.374 35 I CB -1.732 36.432 38.000 0.273 0.000 1.057 35 I HN 0.438 nan 8.210 nan 0.000 0.413 36 A N 0.220 123.046 122.820 0.009 0.000 1.873 36 A HA -0.150 4.162 4.320 -0.012 0.000 0.215 36 A C 2.520 179.985 177.584 -0.199 0.000 1.186 36 A CA 1.893 53.898 52.037 -0.053 0.000 0.616 36 A CB -0.745 18.236 19.000 -0.030 0.000 0.823 36 A HN 0.413 nan 8.150 nan 0.000 0.442 37 S N 0.014 115.495 115.700 -0.366 0.000 2.400 37 S HA -0.160 4.302 4.470 -0.012 0.000 0.232 37 S C 1.862 176.127 174.600 -0.559 0.000 1.025 37 S CA 1.644 59.459 58.200 -0.642 0.000 0.993 37 S CB -0.220 62.135 63.200 -1.409 0.000 0.808 37 S HN 0.618 nan 8.310 nan 0.000 0.478 38 K N 0.790 120.903 120.400 -0.478 0.000 2.103 38 K HA -0.004 4.309 4.320 -0.012 0.000 0.204 38 K C 2.351 178.595 176.600 -0.593 0.000 1.052 38 K CA 0.868 56.824 56.287 -0.552 0.000 0.945 38 K CB -0.116 31.862 32.500 -0.870 0.000 0.722 38 K HN 0.040 nan 8.250 nan 0.000 0.443 39 R N 1.501 121.772 120.500 -0.382 0.000 2.083 39 R HA -0.122 4.211 4.340 -0.012 0.000 0.237 39 R C 2.222 178.457 176.300 -0.108 0.000 1.137 39 R CA 2.075 58.090 56.100 -0.141 0.000 0.951 39 R CB -1.029 29.262 30.300 -0.014 0.000 0.851 39 R HN 0.072 nan 8.270 nan 0.000 0.434 40 S N -0.758 114.856 115.700 -0.142 0.000 2.369 40 S HA -0.155 4.308 4.470 -0.012 0.000 0.225 40 S C 1.949 176.514 174.600 -0.058 0.000 1.043 40 S CA 1.848 59.987 58.200 -0.103 0.000 1.074 40 S CB -0.557 62.551 63.200 -0.153 0.000 0.962 40 S HN 0.214 nan 8.310 nan 0.000 0.433 41 V N 1.752 121.601 119.914 -0.107 0.000 2.392 41 V HA -0.158 3.954 4.120 -0.012 0.000 0.249 41 V C 2.551 178.705 176.094 0.100 0.000 1.059 41 V CA 2.340 64.617 62.300 -0.039 0.000 1.051 41 V CB -0.814 30.981 31.823 -0.046 0.000 0.658 41 V HN 0.631 nan 8.190 nan 0.000 0.455 42 E N -0.183 120.048 120.200 0.051 0.000 2.110 42 E HA -0.207 4.136 4.350 -0.012 0.000 0.193 42 E C 2.156 178.822 176.600 0.111 0.000 0.988 42 E CA 1.298 57.782 56.400 0.139 0.000 0.804 42 E CB -0.054 29.752 29.700 0.176 0.000 0.745 42 E HN 0.586 nan 8.360 nan 0.000 0.458 43 L N 0.369 121.632 121.223 0.067 0.000 1.993 43 L HA -0.122 4.211 4.340 -0.012 0.000 0.206 43 L C 2.574 179.484 176.870 0.066 0.000 1.074 43 L CA 0.854 55.722 54.840 0.046 0.000 0.746 43 L CB -0.471 41.599 42.059 0.019 0.000 0.896 43 L HN 0.228 nan 8.230 nan 0.000 0.435 44 L N -1.847 119.437 121.223 0.101 0.000 1.960 44 L HA -0.206 4.127 4.340 -0.012 0.000 0.209 44 L C 2.653 179.612 176.870 0.149 0.000 1.090 44 L CA 1.215 56.127 54.840 0.120 0.000 0.759 44 L CB -0.363 41.803 42.059 0.179 0.000 0.892 44 L HN 0.054 nan 8.230 nan 0.000 0.436 45 Y N 0.312 120.609 120.300 -0.006 0.000 2.049 45 Y HA -0.308 4.235 4.550 -0.012 0.000 0.277 45 Y C 2.518 178.407 175.900 -0.017 0.000 1.143 45 Y CA 1.768 59.852 58.100 -0.028 0.000 1.115 45 Y CB -0.901 37.564 38.460 0.009 0.000 0.975 45 Y HN 0.139 nan 8.280 nan 0.000 0.487 46 L N -0.502 120.867 121.223 0.243 0.000 2.043 46 L HA -0.214 4.118 4.340 -0.012 0.000 0.212 46 L C -0.485 176.428 176.870 0.070 0.000 1.075 46 L CA 1.611 56.550 54.840 0.166 0.000 0.752 46 L CB -2.022 40.175 42.059 0.229 0.000 0.891 46 L HN 0.257 nan 8.230 nan 0.000 0.432 47 P HA -0.106 nan 4.420 nan 0.000 0.225 47 P C 0.842 178.131 177.300 -0.019 0.000 1.156 47 P CA 1.159 64.268 63.100 0.015 0.000 0.787 47 P CB 0.011 31.717 31.700 0.010 0.000 0.802 48 K N -0.719 119.655 120.400 -0.044 0.000 2.469 48 K HA 0.218 4.531 4.320 -0.012 0.000 0.201 48 K C 0.183 176.716 176.600 -0.112 0.000 1.028 48 K CA 0.052 56.286 56.287 -0.088 0.000 1.170 48 K CB -0.052 32.368 32.500 -0.134 0.000 0.874 48 K HN 0.219 nan 8.250 nan 0.000 0.507 49 L N 0.372 121.541 121.223 -0.088 0.000 2.341 49 L HA 0.234 4.567 4.340 -0.012 0.000 0.267 49 L C 0.546 177.369 176.870 -0.079 0.000 1.009 49 L CA -0.913 53.859 54.840 -0.114 0.000 0.819 49 L CB 1.877 43.853 42.059 -0.138 0.000 1.323 49 L HN 0.024 nan 8.230 nan 0.000 0.425 50 S N -0.287 115.362 115.700 -0.085 0.000 2.587 50 S HA -0.039 4.424 4.470 -0.012 0.000 0.260 50 S C 1.386 175.969 174.600 -0.027 0.000 1.353 50 S CA 0.248 58.417 58.200 -0.052 0.000 0.995 50 S CB 1.087 64.255 63.200 -0.053 0.000 0.912 50 S HN 0.746 nan 8.310 nan 0.000 0.568 51 S N 1.695 117.393 115.700 -0.003 0.000 2.380 51 S HA -0.209 4.254 4.470 -0.012 0.000 0.229 51 S C 2.095 176.718 174.600 0.038 0.000 1.043 51 S CA 1.775 59.989 58.200 0.023 0.000 1.038 51 S CB -1.446 61.773 63.200 0.032 0.000 0.872 51 S HN 1.121 nan 8.310 nan 0.000 0.456 52 A N 2.167 125.008 122.820 0.035 0.000 1.859 52 A HA -0.105 4.208 4.320 -0.012 0.000 0.217 52 A C 1.690 179.325 177.584 0.086 0.000 1.198 52 A CA 1.875 53.957 52.037 0.074 0.000 0.629 52 A CB -0.605 18.433 19.000 0.062 0.000 0.830 52 A HN 0.718 nan 8.150 nan 0.000 0.446 53 N N 0.001 118.704 118.700 0.006 0.000 2.328 53 N HA 0.014 4.747 4.740 -0.012 0.000 0.247 53 N C 0.075 175.303 175.510 -0.469 0.000 1.165 53 N CA 0.462 53.469 53.050 -0.071 0.000 0.873 53 N CB 0.162 38.753 38.487 0.173 0.000 1.125 53 N HN 0.742 nan 8.380 nan 0.000 0.513 54 N N 0.558 119.059 118.700 -0.331 0.000 2.254 54 N HA 0.041 4.774 4.740 -0.012 0.000 0.190 54 N C 0.681 176.125 175.510 -0.111 0.000 1.107 54 N CA -0.306 52.586 53.050 -0.263 0.000 0.869 54 N CB -0.282 38.178 38.487 -0.045 0.000 0.983 54 N HN 0.178 nan 8.380 nan 0.000 0.487 55 F N -0.557 119.529 119.950 0.227 0.000 2.586 55 F HA -0.355 4.164 4.527 -0.012 0.000 0.638 55 F C 0.013 175.934 175.800 0.202 0.000 0.493 55 F CA 1.698 59.816 58.000 0.197 0.000 0.761 55 F CB -1.065 38.064 39.000 0.214 0.000 1.635 55 F HN 0.245 nan 8.300 nan 0.000 0.259 56 Q N 1.321 121.350 119.800 0.383 0.000 2.337 56 Q HA 0.717 5.050 4.340 -0.012 0.000 0.260 56 Q C -0.843 175.281 176.000 0.206 0.000 0.982 56 Q CA -0.585 55.428 55.803 0.350 0.000 0.734 56 Q CB 2.598 31.607 28.738 0.451 0.000 1.272 56 Q HN 0.521 nan 8.270 nan 0.000 0.461 57 M N 2.706 122.413 119.600 0.179 0.000 2.346 57 M HA 0.191 4.664 4.480 -0.012 0.000 0.287 57 M C -1.967 174.401 176.300 0.113 0.000 1.100 57 M CA -0.313 55.055 55.300 0.113 0.000 0.950 57 M CB 2.280 34.934 32.600 0.091 0.000 1.815 57 M HN 0.794 nan 8.290 nan 0.000 0.497 58 D N 3.844 124.295 120.400 0.085 0.000 2.507 58 D HA 0.279 4.911 4.640 -0.012 0.000 0.280 58 D C 0.691 177.030 176.300 0.065 0.000 1.219 58 D CA -0.196 53.855 54.000 0.085 0.000 1.085 58 D CB 0.446 41.289 40.800 0.073 0.000 1.134 58 D HN 0.692 nan 8.370 nan 0.000 0.583 59 K N -1.092 119.342 120.400 0.058 0.000 2.288 59 K HA -0.032 4.281 4.320 -0.012 0.000 0.201 59 K C 0.468 177.088 176.600 0.033 0.000 1.048 59 K CA 0.660 56.973 56.287 0.043 0.000 0.956 59 K CB -0.399 32.125 32.500 0.040 0.000 0.746 59 K HN 0.153 nan 8.250 nan 0.000 0.461 60 N N 1.465 120.184 118.700 0.032 0.000 2.322 60 N HA -0.007 4.725 4.740 -0.012 0.000 0.194 60 N C -0.752 174.770 175.510 0.020 0.000 1.126 60 N CA 0.142 53.205 53.050 0.023 0.000 0.845 60 N CB 0.085 38.584 38.487 0.019 0.000 0.976 60 N HN 0.215 nan 8.380 nan 0.000 0.475 61 N N 0.459 119.175 118.700 0.027 0.000 2.735 61 N HA -0.169 4.564 4.740 -0.012 0.000 0.248 61 N C -1.143 174.377 175.510 0.018 0.000 1.083 61 N CA 0.697 53.762 53.050 0.024 0.000 0.703 61 N CB -1.083 37.414 38.487 0.016 0.000 1.005 61 N HN 0.234 nan 8.380 nan 0.000 0.550 62 K N 0.869 121.281 120.400 0.020 0.000 2.300 62 K HA 0.247 4.560 4.320 -0.012 0.000 0.264 62 K C 0.272 176.877 176.600 0.009 0.000 1.083 62 K CA -0.944 55.349 56.287 0.009 0.000 0.958 62 K CB 1.032 33.535 32.500 0.004 0.000 1.318 62 K HN 0.297 nan 8.250 nan 0.000 0.448 63 L N 3.753 124.982 121.223 0.010 0.000 2.776 63 L HA -0.137 4.195 4.340 -0.012 0.000 0.283 63 L C -0.677 176.178 176.870 -0.026 0.000 1.194 63 L CA 0.568 55.416 54.840 0.015 0.000 0.947 63 L CB 0.005 42.075 42.059 0.019 0.000 1.255 63 L HN 0.450 nan 8.230 nan 0.000 0.481 64 L N 5.839 127.038 121.223 -0.041 0.000 2.312 64 L HA 0.406 4.739 4.340 -0.012 0.000 0.281 64 L C 0.240 176.900 176.870 -0.352 0.000 1.070 64 L CA -0.159 54.563 54.840 -0.196 0.000 0.805 64 L CB 1.048 42.994 42.059 -0.188 0.000 1.174 64 L HN 0.644 nan 8.230 nan 0.000 0.434 65 E N 1.989 121.901 120.200 -0.479 0.000 2.179 65 E HA 0.252 4.594 4.350 -0.012 0.000 0.275 65 E C -0.860 175.322 176.600 -0.696 0.000 0.945 65 E CA -0.254 55.889 56.400 -0.427 0.000 0.792 65 E CB 1.676 31.198 29.700 -0.296 0.000 1.125 65 E HN 0.477 nan 8.360 nan 0.000 0.397 66 Y N 0.334 120.610 120.300 -0.041 0.000 2.723 66 Y HA 0.099 4.641 4.550 -0.012 0.000 0.272 66 Y C 1.405 177.303 175.900 -0.004 0.000 1.142 66 Y CA -0.372 57.723 58.100 -0.007 0.000 1.217 66 Y CB 0.288 38.737 38.460 -0.018 0.000 1.391 66 Y HN 0.494 nan 8.280 nan 0.000 0.479 67 F N 2.189 122.289 119.950 0.250 0.000 2.408 67 F HA -0.149 4.371 4.527 -0.013 0.000 0.300 67 F C 2.233 178.104 175.800 0.117 0.000 1.090 67 F CA 1.381 59.525 58.000 0.240 0.000 1.427 67 F CB -0.301 38.798 39.000 0.166 0.000 1.070 67 F HN 0.065 nan 8.300 nan 0.000 0.549 68 K N 0.293 120.708 120.400 0.026 0.000 2.209 68 K HA -0.177 4.136 4.320 -0.012 0.000 0.204 68 K C 1.604 178.088 176.600 -0.193 0.000 1.048 68 K CA 1.566 57.762 56.287 -0.152 0.000 0.940 68 K CB -0.962 31.326 32.500 -0.353 0.000 0.729 68 K HN 0.251 nan 8.250 nan 0.000 0.451 69 F N -0.048 119.871 119.950 -0.052 0.000 2.365 69 F HA 0.009 4.529 4.527 -0.012 0.000 0.300 69 F C 1.131 176.584 175.800 -0.579 0.000 1.090 69 F CA 0.568 58.351 58.000 -0.363 0.000 1.408 69 F CB 0.064 38.729 39.000 -0.558 0.000 1.060 69 F HN -0.042 nan 8.300 nan 0.000 0.534 70 F N -2.193 117.838 119.950 0.135 0.000 2.740 70 F HA 0.265 4.785 4.527 -0.011 0.000 0.304 70 F C 0.082 175.894 175.800 0.019 0.000 1.098 70 F CA -0.093 57.937 58.000 0.049 0.000 1.258 70 F CB 0.541 39.598 39.000 0.095 0.000 1.061 70 F HN -0.480 nan 8.300 nan 0.000 0.598 71 V N 2.011 122.049 119.914 0.208 0.000 2.439 71 V HA 0.231 4.344 4.120 -0.012 0.000 0.277 71 V C -2.038 174.087 176.094 0.051 0.000 1.008 71 V CA -1.127 61.239 62.300 0.111 0.000 0.846 71 V CB 1.626 33.524 31.823 0.125 0.000 1.031 71 V HN -0.135 nan 8.190 nan 0.000 0.441 72 P HA -0.021 nan 4.420 nan 0.000 0.216 72 P C 0.345 177.629 177.300 -0.027 0.000 1.156 72 P CA 0.496 63.577 63.100 -0.031 0.000 0.855 72 P CB 0.146 31.824 31.700 -0.037 0.000 0.786 73 K N 1.287 121.678 120.400 -0.016 0.000 2.485 73 K HA 0.043 4.356 4.320 -0.012 0.000 0.277 73 K C -0.283 176.306 176.600 -0.018 0.000 0.990 73 K CA -0.020 56.256 56.287 -0.018 0.000 0.994 73 K CB -0.024 32.468 32.500 -0.013 0.000 0.906 73 K HN -0.040 nan 8.250 nan 0.000 0.488 74 K N 3.024 123.411 120.400 -0.022 0.000 2.436 74 K HA 0.066 4.378 4.320 -0.012 0.000 0.282 74 K C -0.125 176.460 176.600 -0.025 0.000 1.044 74 K CA -0.118 56.156 56.287 -0.022 0.000 1.028 74 K CB 0.243 32.730 32.500 -0.022 0.000 0.919 74 K HN 0.421 nan 8.250 nan 0.000 0.474 75 I N 3.800 124.352 120.570 -0.030 0.000 2.392 75 I HA 0.238 4.400 4.170 -0.012 0.000 0.295 75 I C 0.215 176.302 176.117 -0.050 0.000 0.985 75 I CA -0.733 60.540 61.300 -0.044 0.000 1.221 75 I CB 1.309 39.273 38.000 -0.060 0.000 1.366 75 I HN 0.420 nan 8.210 nan 0.000 0.467 76 K N 6.560 126.928 120.400 -0.054 0.000 2.221 76 K HA 0.615 4.928 4.320 -0.012 0.000 0.258 76 K C -0.324 176.229 176.600 -0.078 0.000 0.944 76 K CA -0.818 55.438 56.287 -0.052 0.000 0.823 76 K CB 2.652 35.128 32.500 -0.039 0.000 1.113 76 K HN 0.444 nan 8.250 nan 0.000 0.431 77 R N 0.144 120.595 120.500 -0.082 0.000 2.836 77 R HA 0.325 4.658 4.340 -0.012 0.000 0.269 77 R C -0.125 176.123 176.300 -0.087 0.000 1.010 77 R CA -0.773 55.255 56.100 -0.119 0.000 0.930 77 R CB 1.670 31.865 30.300 -0.176 0.000 1.218 77 R HN 0.886 nan 8.270 nan 0.000 0.473 78 S N 0.615 116.247 115.700 -0.114 0.000 2.576 78 S HA 0.108 4.571 4.470 -0.012 0.000 0.272 78 S C -1.688 172.902 174.600 -0.017 0.000 1.352 78 S CA -0.670 57.483 58.200 -0.079 0.000 1.021 78 S CB 0.680 63.813 63.200 -0.112 0.000 0.887 78 S HN 0.304 nan 8.310 nan 0.000 0.542 79 P HA -0.010 nan 4.420 nan 0.000 0.220 79 P C 1.639 179.092 177.300 0.255 0.000 1.148 79 P CA 0.547 63.756 63.100 0.182 0.000 0.803 79 P CB -0.204 31.620 31.700 0.208 0.000 0.782 80 C N -0.537 118.882 119.300 0.199 0.000 2.491 80 C HA -0.126 4.327 4.460 -0.012 0.000 0.283 80 C C 2.531 177.587 174.990 0.111 0.000 1.238 80 C CA 0.747 59.924 59.018 0.265 0.000 1.735 80 C CB -1.544 26.309 27.740 0.188 0.000 2.080 80 C HN 0.081 nan 8.230 nan 0.000 0.463 81 I N 1.654 122.133 120.570 -0.151 0.000 2.315 81 I HA -0.213 3.949 4.170 -0.012 0.000 0.251 81 I C 2.096 178.174 176.117 -0.065 0.000 1.125 81 I CA 1.522 62.594 61.300 -0.380 0.000 1.392 81 I CB -0.718 36.916 38.000 -0.609 0.000 1.065 81 I HN 0.506 nan 8.210 nan 0.000 0.424 82 N N 0.776 119.432 118.700 -0.073 0.000 2.142 82 N HA -0.163 4.570 4.740 -0.012 0.000 0.186 82 N C 1.916 177.275 175.510 -0.252 0.000 1.023 82 N CA 1.111 54.050 53.050 -0.184 0.000 0.852 82 N CB -0.322 38.092 38.487 -0.121 0.000 0.998 82 N HN 0.352 nan 8.380 nan 0.000 0.424 83 R N 0.333 120.817 120.500 -0.026 0.000 2.075 83 R HA -0.035 4.298 4.340 -0.012 0.000 0.232 83 R C 2.127 178.603 176.300 0.292 0.000 1.126 83 R CA 1.506 57.655 56.100 0.083 0.000 0.963 83 R CB -0.563 29.638 30.300 -0.166 0.000 0.858 83 R HN 0.195 nan 8.270 nan 0.000 0.435 84 G N -0.455 108.487 108.800 0.237 0.000 2.440 84 G HA2 -0.283 3.670 3.960 -0.012 0.000 0.218 84 G HA3 -0.283 3.670 3.960 -0.012 0.000 0.218 84 G C 1.011 175.999 174.900 0.147 0.000 1.154 84 G CA 0.743 45.904 45.100 0.102 0.000 0.767 84 G HN 0.376 nan 8.290 nan 0.000 0.552 85 Y N -1.490 118.864 120.300 0.090 0.000 2.457 85 Y HA 0.060 4.603 4.550 -0.011 0.000 0.292 85 Y C 2.354 178.317 175.900 0.105 0.000 1.125 85 Y CA 0.515 58.657 58.100 0.070 0.000 1.254 85 Y CB -0.096 38.345 38.460 -0.031 0.000 1.012 85 Y HN 0.394 nan 8.280 nan 0.000 0.555 86 W N 0.173 121.529 121.300 0.092 0.000 2.409 86 W HA -0.156 4.497 4.660 -0.012 0.000 0.299 86 W C 1.597 178.295 176.519 0.299 0.000 1.203 86 W CA 1.480 58.925 57.345 0.167 0.000 1.298 86 W CB -0.400 29.113 29.460 0.088 0.000 1.127 86 W HN -0.061 nan 8.180 nan 0.000 0.528 87 L N 0.528 122.005 121.223 0.422 0.000 2.079 87 L HA -0.228 4.105 4.340 -0.012 0.000 0.210 87 L C 2.624 179.567 176.870 0.121 0.000 1.081 87 L CA 1.576 56.611 54.840 0.326 0.000 0.752 87 L CB -0.747 41.615 42.059 0.505 0.000 0.896 87 L HN -0.018 nan 8.230 nan 0.000 0.433 88 R N -0.370 120.167 120.500 0.062 0.000 2.148 88 R HA -0.075 4.258 4.340 -0.012 0.000 0.223 88 R C 2.183 178.448 176.300 -0.058 0.000 1.088 88 R CA 0.845 56.938 56.100 -0.012 0.000 0.985 88 R CB -0.080 30.154 30.300 -0.109 0.000 0.880 88 R HN 0.371 nan 8.270 nan 0.000 0.451 89 L N -0.958 120.193 121.223 -0.121 0.000 2.179 89 L HA -0.074 4.258 4.340 -0.012 0.000 0.208 89 L C 2.058 178.683 176.870 -0.408 0.000 1.096 89 L CA 0.580 55.246 54.840 -0.289 0.000 0.779 89 L CB -0.290 41.563 42.059 -0.343 0.000 0.922 89 L HN 0.092 nan 8.230 nan 0.000 0.443 90 F N 1.108 120.746 119.950 -0.520 0.000 2.146 90 F HA -0.124 4.396 4.527 -0.012 0.000 0.298 90 F C 2.431 178.136 175.800 -0.158 0.000 1.096 90 F CA 0.844 58.606 58.000 -0.396 0.000 1.275 90 F CB -0.377 38.210 39.000 -0.688 0.000 1.008 90 F HN -0.007 nan 8.300 nan 0.000 0.480 91 A N 1.087 123.847 122.820 -0.100 0.000 1.849 91 A HA -0.228 4.084 4.320 -0.012 0.000 0.217 91 A C 2.204 179.703 177.584 -0.141 0.000 1.202 91 A CA 2.273 54.260 52.037 -0.084 0.000 0.629 91 A CB -1.199 17.811 19.000 0.016 0.000 0.834 91 A HN 0.341 nan 8.150 nan 0.000 0.447 92 I N -0.447 120.041 120.570 -0.136 0.000 2.226 92 I HA -0.169 3.993 4.170 -0.012 0.000 0.245 92 I C 2.501 178.522 176.117 -0.161 0.000 1.100 92 I CA 1.920 63.138 61.300 -0.137 0.000 1.374 92 I CB -1.342 36.590 38.000 -0.113 0.000 1.057 92 I HN 0.427 nan 8.210 nan 0.000 0.413 93 R N 1.847 122.213 120.500 -0.224 0.000 2.075 93 R HA -0.125 4.207 4.340 -0.012 0.000 0.232 93 R C 2.508 178.752 176.300 -0.093 0.000 1.126 93 R CA 2.135 58.126 56.100 -0.182 0.000 0.963 93 R CB -0.765 29.374 30.300 -0.268 0.000 0.858 93 R HN 0.464 nan 8.270 nan 0.000 0.435 94 S N 0.189 115.754 115.700 -0.225 0.000 2.368 94 S HA -0.093 4.370 4.470 -0.012 0.000 0.224 94 S C 1.915 176.547 174.600 0.053 0.000 1.029 94 S CA 0.526 58.655 58.200 -0.117 0.000 0.988 94 S CB -0.282 62.594 63.200 -0.540 0.000 0.838 94 S HN 0.224 nan 8.310 nan 0.000 0.462 95 R N 1.629 122.099 120.500 -0.050 0.000 2.070 95 R HA 0.148 4.481 4.340 -0.012 0.000 0.232 95 R C 2.469 178.689 176.300 -0.133 0.000 1.138 95 R CA 1.364 57.415 56.100 -0.082 0.000 0.936 95 R CB -1.693 28.507 30.300 -0.166 0.000 0.839 95 R HN 0.457 nan 8.270 nan 0.000 0.429 96 L N 1.309 122.476 121.223 -0.093 0.000 2.051 96 L HA -0.263 4.070 4.340 -0.012 0.000 0.214 96 L C 2.102 179.003 176.870 0.051 0.000 1.076 96 L CA 1.352 56.185 54.840 -0.012 0.000 0.758 96 L CB -0.584 41.550 42.059 0.125 0.000 0.890 96 L HN 0.228 nan 8.230 nan 0.000 0.433 97 N N -0.115 118.646 118.700 0.103 0.000 2.058 97 N HA -0.174 4.559 4.740 -0.012 0.000 0.191 97 N C 2.090 177.565 175.510 -0.058 0.000 1.037 97 N CA 1.863 54.990 53.050 0.129 0.000 0.848 97 N CB -0.501 38.122 38.487 0.227 0.000 1.021 97 N HN 0.391 nan 8.380 nan 0.000 0.422 98 S N 0.458 115.961 115.700 -0.329 0.000 2.400 98 S HA -0.078 4.385 4.470 -0.012 0.000 0.232 98 S C 2.096 176.594 174.600 -0.170 0.000 1.025 98 S CA 0.775 58.586 58.200 -0.648 0.000 0.993 98 S CB -0.568 61.734 63.200 -1.497 0.000 0.808 98 S HN 0.278 nan 8.310 nan 0.000 0.478 99 I N 1.174 121.678 120.570 -0.110 0.000 2.277 99 I HA -0.060 4.103 4.170 -0.012 0.000 0.243 99 I C 2.229 178.294 176.117 -0.087 0.000 1.094 99 I CA 0.821 62.066 61.300 -0.092 0.000 1.393 99 I CB -0.279 37.475 38.000 -0.410 0.000 1.078 99 I HN 0.247 nan 8.210 nan 0.000 0.417 100 I N 0.794 121.269 120.570 -0.157 0.000 2.335 100 I HA -0.251 3.912 4.170 -0.012 0.000 0.251 100 I C 2.281 178.333 176.117 -0.108 0.000 1.129 100 I CA 1.710 62.886 61.300 -0.207 0.000 1.402 100 I CB -1.176 36.579 38.000 -0.407 0.000 1.069 100 I HN 0.386 nan 8.210 nan 0.000 0.424 101 E N 0.301 120.465 120.200 -0.059 0.000 2.112 101 E HA -0.206 4.137 4.350 -0.012 0.000 0.190 101 E C 1.970 178.558 176.600 -0.020 0.000 0.979 101 E CA 0.612 56.999 56.400 -0.022 0.000 0.814 101 E CB -0.013 29.694 29.700 0.012 0.000 0.762 101 E HN 0.474 nan 8.360 nan 0.000 0.460 102 Q N 0.520 120.311 119.800 -0.014 0.000 2.280 102 Q HA 0.040 4.372 4.340 -0.012 0.000 0.201 102 Q C -0.559 175.467 176.000 0.045 0.000 0.890 102 Q CA 0.234 56.029 55.803 -0.013 0.000 0.947 102 Q CB 0.693 29.378 28.738 -0.089 0.000 1.081 102 Q HN -0.037 nan 8.270 nan 0.000 0.502 103 T N 2.818 117.395 114.554 0.039 0.000 2.758 103 T HA 0.366 4.708 4.350 -0.012 0.000 0.285 103 T C -2.556 172.146 174.700 0.004 0.000 0.981 103 T CA -1.412 60.714 62.100 0.044 0.000 0.965 103 T CB 1.484 70.372 68.868 0.032 0.000 0.927 103 T HN 0.090 nan 8.240 nan 0.000 0.448 104 P HA -0.006 nan 4.420 nan 0.000 0.263 104 P C 1.056 178.345 177.300 -0.018 0.000 1.168 104 P CA 0.067 63.163 63.100 -0.006 0.000 0.759 104 P CB 0.547 32.245 31.700 -0.003 0.000 0.782 105 Q N 2.091 121.880 119.800 -0.019 0.000 2.297 105 Q HA -0.180 4.153 4.340 -0.012 0.000 0.208 105 Q C 1.257 177.242 176.000 -0.025 0.000 0.981 105 Q CA 1.610 57.399 55.803 -0.024 0.000 0.876 105 Q CB -0.288 28.441 28.738 -0.016 0.000 0.921 105 Q HN 0.646 nan 8.270 nan 0.000 0.446 106 D N 0.396 120.783 120.400 -0.022 0.000 2.091 106 D HA -0.092 4.541 4.640 -0.012 0.000 0.199 106 D C 0.400 176.681 176.300 -0.032 0.000 0.980 106 D CA 0.435 54.421 54.000 -0.023 0.000 0.831 106 D CB -0.193 40.595 40.800 -0.019 0.000 0.987 106 D HN -0.011 nan 8.370 nan 0.000 0.460 107 K N 1.730 122.109 120.400 -0.034 0.000 2.559 107 K HA -0.012 4.301 4.320 -0.012 0.000 0.279 107 K C 0.624 177.188 176.600 -0.060 0.000 0.967 107 K CA 0.174 56.433 56.287 -0.046 0.000 1.000 107 K CB 0.748 33.222 32.500 -0.042 0.000 0.890 107 K HN 0.326 nan 8.250 nan 0.000 0.501 108 K N 2.449 122.806 120.400 -0.072 0.000 2.164 108 K HA 0.445 4.757 4.320 -0.012 0.000 0.258 108 K C -0.489 176.040 176.600 -0.119 0.000 0.951 108 K CA -0.615 55.617 56.287 -0.091 0.000 0.844 108 K CB 0.906 33.356 32.500 -0.085 0.000 1.099 108 K HN 0.434 nan 8.250 nan 0.000 0.435 109 I N 2.859 123.336 120.570 -0.155 0.000 2.648 109 I HA 0.421 4.584 4.170 -0.012 0.000 0.304 109 I C -0.939 175.018 176.117 -0.266 0.000 1.009 109 I CA -1.502 59.680 61.300 -0.197 0.000 1.114 109 I CB 2.024 39.890 38.000 -0.224 0.000 1.293 109 I HN 0.432 nan 8.210 nan 0.000 0.449 110 V N 6.155 125.891 119.914 -0.296 0.000 2.623 110 V HA 0.430 4.543 4.120 -0.012 0.000 0.304 110 V C -0.769 175.066 176.094 -0.431 0.000 1.054 110 V CA -0.422 61.654 62.300 -0.374 0.000 0.882 110 V CB 2.271 33.917 31.823 -0.296 0.000 1.002 110 V HN 0.424 nan 8.190 nan 0.000 0.424 111 V N 7.093 126.675 119.914 -0.553 0.000 2.394 111 V HA 0.545 4.658 4.120 -0.012 0.000 0.282 111 V C -0.251 175.689 176.094 -0.257 0.000 1.031 111 V CA -0.497 61.557 62.300 -0.411 0.000 0.881 111 V CB 1.687 33.282 31.823 -0.380 0.000 0.982 111 V HN 0.621 nan 8.190 nan 0.000 0.451 112 V N 4.425 124.171 119.914 -0.281 0.000 2.376 112 V HA 0.399 4.512 4.120 -0.012 0.000 0.287 112 V C -0.084 175.976 176.094 -0.056 0.000 1.015 112 V CA -0.704 61.489 62.300 -0.179 0.000 0.834 112 V CB 1.652 33.292 31.823 -0.305 0.000 1.001 112 V HN 0.822 nan 8.190 nan 0.000 0.428 113 N N 4.921 123.628 118.700 0.012 0.000 2.437 113 N HA 0.386 5.119 4.740 -0.012 0.000 0.243 113 N C -0.589 174.949 175.510 0.047 0.000 1.041 113 N CA -0.261 52.802 53.050 0.022 0.000 0.940 113 N CB 1.114 39.619 38.487 0.030 0.000 1.133 113 N HN 0.598 nan 8.380 nan 0.000 0.506 114 L N 2.075 123.328 121.223 0.050 0.000 2.363 114 L HA 0.330 4.662 4.340 -0.012 0.000 0.286 114 L C 1.272 178.168 176.870 0.044 0.000 1.106 114 L CA -0.579 54.294 54.840 0.055 0.000 0.859 114 L CB 0.375 42.459 42.059 0.043 0.000 1.223 114 L HN 0.661 nan 8.230 nan 0.000 0.446 115 G N 2.126 110.952 108.800 0.044 0.000 2.341 115 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.278 115 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.278 115 G C 0.691 175.612 174.900 0.036 0.000 1.111 115 G CA 0.001 45.133 45.100 0.054 0.000 0.982 115 G HN 0.956 nan 8.290 nan 0.000 0.502 116 C N -0.568 118.733 119.300 0.001 0.000 2.466 116 C HA 0.470 4.923 4.460 -0.012 0.000 0.283 116 C C 2.714 177.671 174.990 -0.054 0.000 1.472 116 C CA 0.177 59.188 59.018 -0.012 0.000 1.765 116 C CB -1.432 26.299 27.740 -0.014 0.000 1.724 116 C HN 2.384 nan 8.230 nan 0.000 0.560 117 G N 0.940 109.675 108.800 -0.109 0.000 2.632 117 G HA2 -0.360 3.593 3.960 -0.012 0.000 0.322 117 G HA3 -0.360 3.593 3.960 -0.012 0.000 0.322 117 G C 0.098 174.770 174.900 -0.380 0.000 1.326 117 G CA 1.063 46.018 45.100 -0.243 0.000 0.986 117 G HN 0.653 nan 8.290 nan 0.000 0.541 118 Y N 1.466 121.714 120.300 -0.087 0.000 2.493 118 Y HA 0.283 4.826 4.550 -0.012 0.000 0.275 118 Y C 1.348 176.928 175.900 -0.532 0.000 1.183 118 Y CA 0.082 57.986 58.100 -0.327 0.000 1.258 118 Y CB 0.269 38.613 38.460 -0.192 0.000 1.108 118 Y HN 0.448 nan 8.280 nan 0.000 0.521 119 D N 2.923 123.242 120.400 -0.135 0.000 2.520 119 D HA -0.050 4.583 4.640 -0.012 0.000 0.243 119 D C -1.920 174.246 176.300 -0.223 0.000 1.160 119 D CA -1.462 52.485 54.000 -0.088 0.000 0.877 119 D CB 1.083 41.888 40.800 0.008 0.000 1.150 119 D HN 0.131 nan 8.370 nan 0.000 0.494 120 P HA 0.050 nan 4.420 nan 0.000 0.254 120 P C 1.347 178.504 177.300 -0.239 0.000 1.620 120 P CA -0.256 62.780 63.100 -0.107 0.000 1.050 120 P CB 0.233 31.927 31.700 -0.010 0.000 1.539 121 L N 1.348 122.392 121.223 -0.298 0.000 2.042 121 L HA -0.042 4.291 4.340 -0.012 0.000 0.210 121 L C -0.874 175.616 176.870 -0.633 0.000 1.076 121 L CA 2.622 57.240 54.840 -0.370 0.000 0.749 121 L CB -1.880 40.043 42.059 -0.227 0.000 0.893 121 L HN 0.024 nan 8.230 nan 0.000 0.432 122 P HA -0.171 nan 4.420 nan 0.000 0.215 122 P C 1.421 178.020 177.300 -1.169 0.000 1.153 122 P CA 1.787 63.992 63.100 -1.491 0.000 0.853 122 P CB -0.157 30.801 31.700 -1.237 0.000 0.788 123 F N -0.277 119.270 119.950 -0.671 0.000 2.186 123 F HA -0.123 4.397 4.527 -0.012 0.000 0.299 123 F C 2.781 178.126 175.800 -0.760 0.000 1.090 123 F CA 1.097 58.752 58.000 -0.576 0.000 1.307 123 F CB -1.188 37.567 39.000 -0.409 0.000 1.019 123 F HN -0.049 nan 8.300 nan 0.000 0.489 124 Q N 0.964 120.292 119.800 -0.786 0.000 2.181 124 Q HA -0.194 4.139 4.340 -0.012 0.000 0.205 124 Q C 1.752 177.396 176.000 -0.594 0.000 0.980 124 Q CA 1.665 56.807 55.803 -1.103 0.000 0.862 124 Q CB -0.178 28.149 28.738 -0.685 0.000 0.905 124 Q HN 0.524 nan 8.270 nan 0.000 0.429 125 L N -0.433 120.477 121.223 -0.522 0.000 2.408 125 L HA 0.042 4.375 4.340 -0.012 0.000 0.215 125 L C 2.071 178.787 176.870 -0.255 0.000 1.081 125 L CA 0.059 54.689 54.840 -0.351 0.000 0.840 125 L CB 0.039 41.905 42.059 -0.323 0.000 1.002 125 L HN 0.209 nan 8.230 nan 0.000 0.468 126 L N -0.916 120.108 121.223 -0.332 0.000 2.307 126 L HA 0.016 4.348 4.340 -0.012 0.000 0.211 126 L C 0.687 177.356 176.870 -0.334 0.000 1.099 126 L CA -0.033 54.648 54.840 -0.265 0.000 0.816 126 L CB -0.222 41.717 42.059 -0.200 0.000 0.952 126 L HN 0.162 nan 8.230 nan 0.000 0.455 127 D N 0.925 121.178 120.400 -0.244 0.000 2.581 127 D HA -0.101 4.531 4.640 -0.012 0.000 0.238 127 D C 1.324 177.574 176.300 -0.083 0.000 1.145 127 D CA 0.436 54.391 54.000 -0.075 0.000 0.866 127 D CB 1.213 42.066 40.800 0.089 0.000 1.151 127 D HN 0.184 nan 8.370 nan 0.000 0.500 128 T N 1.409 115.996 114.554 0.054 0.000 2.904 128 T HA -0.133 4.209 4.350 -0.012 0.000 0.267 128 T C 1.544 176.458 174.700 0.357 0.000 1.059 128 T CA 0.485 62.768 62.100 0.306 0.000 1.137 128 T CB -0.044 68.955 68.868 0.219 0.000 0.879 128 T HN 0.352 nan 8.240 nan 0.000 0.467 129 N N 2.225 121.061 118.700 0.228 0.000 2.069 129 N HA -0.083 4.650 4.740 -0.012 0.000 0.191 129 N C 0.874 176.517 175.510 0.222 0.000 1.031 129 N CA 0.862 54.027 53.050 0.192 0.000 0.852 129 N CB -0.809 37.773 38.487 0.159 0.000 1.018 129 N HN 0.376 nan 8.380 nan 0.000 0.423 130 N N 2.257 121.127 118.700 0.283 0.000 2.423 130 N HA -0.050 4.683 4.740 -0.012 0.000 0.275 130 N C 1.047 176.734 175.510 0.297 0.000 1.283 130 N CA -0.019 53.206 53.050 0.292 0.000 0.932 130 N CB 0.038 38.726 38.487 0.335 0.000 1.185 130 N HN 0.306 nan 8.380 nan 0.000 0.483 131 I N -0.051 120.632 120.570 0.190 0.000 3.564 131 I HA 0.054 4.217 4.170 -0.012 0.000 0.294 131 I C 0.657 176.858 176.117 0.139 0.000 1.289 131 I CA 0.328 61.699 61.300 0.118 0.000 1.325 131 I CB 0.135 38.178 38.000 0.072 0.000 1.039 131 I HN 0.271 nan 8.210 nan 0.000 0.474 132 Q N 1.622 121.536 119.800 0.190 0.000 2.398 132 Q HA 0.098 4.431 4.340 -0.012 0.000 0.204 132 Q C 1.474 177.605 176.000 0.218 0.000 0.932 132 Q CA 1.014 56.934 55.803 0.194 0.000 0.916 132 Q CB 0.421 29.285 28.738 0.209 0.000 1.024 132 Q HN 0.713 nan 8.270 nan 0.000 0.504 133 S N -1.318 114.535 115.700 0.255 0.000 2.581 133 S HA 0.240 4.702 4.470 -0.012 0.000 0.245 133 S C 0.988 175.902 174.600 0.524 0.000 1.115 133 S CA -0.440 57.921 58.200 0.268 0.000 1.093 133 S CB 0.572 63.808 63.200 0.059 0.000 0.853 133 S HN 0.087 nan 8.310 nan 0.000 0.479 134 Q N 1.163 121.149 119.800 0.310 0.000 2.226 134 Q HA -0.080 4.252 4.340 -0.012 0.000 0.204 134 Q C 1.732 177.872 176.000 0.233 0.000 0.975 134 Q CA 1.353 57.176 55.803 0.034 0.000 0.866 134 Q CB -0.138 28.531 28.738 -0.115 0.000 0.915 134 Q HN 0.749 nan 8.270 nan 0.000 0.440 135 Q N -0.898 119.094 119.800 0.320 0.000 2.488 135 Q HA -0.124 4.209 4.340 -0.012 0.000 0.211 135 Q C 0.058 176.102 176.000 0.072 0.000 0.967 135 Q CA 0.664 56.563 55.803 0.160 0.000 0.926 135 Q CB 0.320 29.106 28.738 0.080 0.000 0.992 135 Q HN 0.466 nan 8.270 nan 0.000 0.506 136 Y N -1.747 118.686 120.300 0.223 0.000 2.660 136 Y HA 0.205 4.747 4.550 -0.013 0.000 0.254 136 Y C 1.290 177.291 175.900 0.169 0.000 1.176 136 Y CA -0.360 57.845 58.100 0.175 0.000 1.195 136 Y CB 0.218 38.782 38.460 0.174 0.000 1.190 136 Y HN 0.202 nan 8.280 nan 0.000 0.535 137 H N -1.191 117.982 119.070 0.172 0.000 2.520 137 H HA 0.020 4.569 4.556 -0.012 0.000 0.279 137 H C 0.635 176.012 175.328 0.080 0.000 0.990 137 H CA 1.037 57.159 56.048 0.124 0.000 1.288 137 H CB 0.755 30.579 29.762 0.103 0.000 1.446 137 H HN 0.362 nan 8.280 nan 0.000 0.538 138 D N 0.458 120.959 120.400 0.169 0.000 2.566 138 D HA -0.015 4.618 4.640 -0.012 0.000 0.253 138 D C 1.783 178.105 176.300 0.037 0.000 0.992 138 D CA 0.683 54.736 54.000 0.088 0.000 0.940 138 D CB 0.413 41.250 40.800 0.061 0.000 1.095 138 D HN 0.411 nan 8.370 nan 0.000 0.480 139 R N 0.200 120.703 120.500 0.004 0.000 2.565 139 R HA 0.326 4.659 4.340 -0.012 0.000 0.347 139 R C -0.494 175.753 176.300 -0.089 0.000 1.010 139 R CA -0.114 55.961 56.100 -0.042 0.000 1.126 139 R CB 0.491 30.757 30.300 -0.056 0.000 1.331 139 R HN -0.179 nan 8.270 nan 0.000 0.552 140 V N 1.505 121.372 119.914 -0.078 0.000 2.398 140 V HA 0.421 4.533 4.120 -0.012 0.000 0.286 140 V C -0.257 175.717 176.094 -0.200 0.000 1.026 140 V CA -0.574 61.614 62.300 -0.187 0.000 0.868 140 V CB 1.719 33.439 31.823 -0.172 0.000 0.982 140 V HN 0.306 nan 8.190 nan 0.000 0.443 141 S N 4.041 119.520 115.700 -0.369 0.000 2.607 141 S HA 0.869 5.331 4.470 -0.012 0.000 0.303 141 S C -1.035 173.222 174.600 -0.570 0.000 1.086 141 S CA -0.497 57.549 58.200 -0.258 0.000 0.995 141 S CB 1.682 64.786 63.200 -0.160 0.000 1.084 141 S HN 0.422 nan 8.310 nan 0.000 0.507 142 F N 0.518 120.432 119.950 -0.061 0.000 2.565 142 F HA 0.611 5.131 4.527 -0.012 0.000 0.313 142 F C -0.431 175.287 175.800 -0.137 0.000 1.091 142 F CA -0.795 57.164 58.000 -0.068 0.000 0.915 142 F CB 1.331 40.329 39.000 -0.002 0.000 1.208 142 F HN 0.304 nan 8.300 nan 0.000 0.453 143 I N 2.554 123.130 120.570 0.011 0.000 2.476 143 I HA 0.240 4.403 4.170 -0.012 0.000 0.281 143 I C -1.171 174.917 176.117 -0.048 0.000 1.040 143 I CA -0.648 60.589 61.300 -0.105 0.000 1.094 143 I CB 1.324 39.259 38.000 -0.107 0.000 1.219 143 I HN 0.423 nan 8.210 nan 0.000 0.450 144 D N 7.273 127.612 120.400 -0.101 0.000 2.351 144 D HA 0.504 5.136 4.640 -0.012 0.000 0.251 144 D C -0.322 175.971 176.300 -0.013 0.000 1.137 144 D CA 0.428 54.423 54.000 -0.008 0.000 0.879 144 D CB 1.491 42.327 40.800 0.060 0.000 1.181 144 D HN 0.288 nan 8.370 nan 0.000 0.448 145 I N 2.321 122.904 120.570 0.022 0.000 2.500 145 I HA 0.315 4.478 4.170 -0.012 0.000 0.286 145 I C -0.382 175.751 176.117 0.028 0.000 1.063 145 I CA -0.575 60.753 61.300 0.046 0.000 1.062 145 I CB 1.893 39.963 38.000 0.118 0.000 1.223 145 I HN 0.124 nan 8.210 nan 0.000 0.435 146 D N 3.700 124.103 120.400 0.005 0.000 2.665 146 D HA 0.224 4.857 4.640 -0.012 0.000 0.287 146 D C -1.130 175.168 176.300 -0.003 0.000 1.266 146 D CA -0.343 53.645 54.000 -0.020 0.000 0.830 146 D CB 1.966 42.674 40.800 -0.154 0.000 1.356 146 D HN 0.299 nan 8.370 nan 0.000 0.437 147 Y N -0.049 120.255 120.300 0.006 0.000 2.546 147 Y HA 0.222 4.765 4.550 -0.012 0.000 0.351 147 Y C 1.588 177.506 175.900 0.029 0.000 1.266 147 Y CA 0.181 58.293 58.100 0.020 0.000 1.487 147 Y CB -0.051 38.417 38.460 0.015 0.000 1.365 147 Y HN 0.161 nan 8.280 nan 0.000 0.642 148 S N 0.127 115.931 115.700 0.174 0.000 2.351 148 S HA -0.235 4.227 4.470 -0.012 0.000 0.220 148 S C 1.511 176.133 174.600 0.037 0.000 1.035 148 S CA 1.847 60.103 58.200 0.094 0.000 1.031 148 S CB -0.588 62.694 63.200 0.136 0.000 0.928 148 S HN 0.914 nan 8.310 nan 0.000 0.433 149 D N 0.883 121.391 120.400 0.179 0.000 2.228 149 D HA -0.098 4.535 4.640 -0.012 0.000 0.203 149 D C 1.765 178.058 176.300 -0.012 0.000 0.988 149 D CA 0.728 54.828 54.000 0.166 0.000 0.864 149 D CB -0.268 40.746 40.800 0.357 0.000 0.928 149 D HN 0.399 nan 8.370 nan 0.000 0.469 150 L N -0.329 120.631 121.223 -0.438 0.000 2.145 150 L HA 0.027 4.359 4.340 -0.012 0.000 0.201 150 L C 2.186 178.894 176.870 -0.270 0.000 1.075 150 L CA 0.395 54.935 54.840 -0.501 0.000 0.773 150 L CB 0.001 41.360 42.059 -1.167 0.000 0.936 150 L HN -0.044 nan 8.230 nan 0.000 0.451 151 L N -0.055 121.012 121.223 -0.260 0.000 2.187 151 L HA -0.241 4.092 4.340 -0.012 0.000 0.213 151 L C 2.527 179.374 176.870 -0.040 0.000 1.100 151 L CA 1.175 55.951 54.840 -0.106 0.000 0.765 151 L CB -0.521 41.501 42.059 -0.061 0.000 0.904 151 L HN 0.269 nan 8.230 nan 0.000 0.437 152 K N 0.502 120.875 120.400 -0.045 0.000 1.978 152 K HA -0.198 4.115 4.320 -0.012 0.000 0.214 152 K C 2.050 178.586 176.600 -0.106 0.000 1.049 152 K CA 1.610 57.867 56.287 -0.050 0.000 0.939 152 K CB -0.306 32.190 32.500 -0.006 0.000 0.721 152 K HN 0.190 nan 8.250 nan 0.000 0.441 153 I N 1.191 121.730 120.570 -0.051 0.000 2.194 153 I HA -0.274 3.888 4.170 -0.012 0.000 0.246 153 I C 1.718 177.833 176.117 -0.002 0.000 1.093 153 I CA 1.106 62.357 61.300 -0.082 0.000 1.355 153 I CB -0.247 37.880 38.000 0.212 0.000 1.046 153 I HN 0.214 nan 8.210 nan 0.000 0.413 157 L N 1.987 123.124 121.223 -0.144 0.000 2.265 157 L HA 0.027 4.359 4.340 -0.012 0.000 0.215 157 L C 2.429 179.172 176.870 -0.211 0.000 1.117 157 L CA 1.027 55.778 54.840 -0.150 0.000 0.782 157 L CB -0.366 41.597 42.059 -0.159 0.000 0.914 157 L HN 0.132 nan 8.230 nan 0.000 0.441 158 I N -0.602 119.895 120.570 -0.123 0.000 2.761 158 I HA -0.190 3.973 4.170 -0.012 0.000 0.261 158 I C 2.206 178.232 176.117 -0.151 0.000 1.198 158 I CA 1.081 62.284 61.300 -0.162 0.000 1.482 158 I CB -0.146 37.877 38.000 0.038 0.000 1.100 158 I HN 0.254 nan 8.210 nan 0.000 0.445 159 K N 0.476 120.812 120.400 -0.106 0.000 2.141 159 K HA -0.013 4.300 4.320 -0.012 0.000 0.202 159 K C 1.974 178.518 176.600 -0.094 0.000 1.045 159 K CA 1.585 57.822 56.287 -0.083 0.000 0.971 159 K CB -0.145 32.320 32.500 -0.058 0.000 0.795 159 K HN 0.304 nan 8.250 nan 0.000 0.459 160 T N -0.597 113.901 114.554 -0.093 0.000 3.118 160 T HA 0.147 4.490 4.350 -0.012 0.000 0.260 160 T C 0.824 175.458 174.700 -0.110 0.000 1.139 160 T CA 0.263 62.319 62.100 -0.072 0.000 1.085 160 T CB -0.211 68.642 68.868 -0.024 0.000 0.934 160 T HN -0.024 nan 8.240 nan 0.000 0.518 161 I N 2.522 122.979 120.570 -0.189 0.000 2.361 161 I HA 0.276 4.439 4.170 -0.012 0.000 0.282 161 I C -1.777 174.171 176.117 -0.281 0.000 1.075 161 I CA -2.737 58.408 61.300 -0.258 0.000 1.205 161 I CB 1.928 39.670 38.000 -0.430 0.000 1.406 161 I HN -0.102 nan 8.210 nan 0.000 0.481 162 P HA -0.230 nan 4.420 nan 0.000 0.217 162 P C 1.128 178.322 177.300 -0.176 0.000 1.158 162 P CA 1.520 64.538 63.100 -0.136 0.000 0.887 162 P CB 0.301 31.954 31.700 -0.078 0.000 0.792 163 E N -0.947 119.121 120.200 -0.221 0.000 2.118 163 E HA -0.157 4.185 4.350 -0.012 0.000 0.195 163 E C 2.039 178.425 176.600 -0.358 0.000 0.992 163 E CA 1.007 57.272 56.400 -0.224 0.000 0.804 163 E CB -0.859 28.755 29.700 -0.145 0.000 0.741 163 E HN 0.232 nan 8.360 nan 0.000 0.458 164 L N 0.012 120.859 121.223 -0.626 0.000 1.993 164 L HA -0.132 4.200 4.340 -0.012 0.000 0.206 164 L C 2.385 179.065 176.870 -0.318 0.000 1.074 164 L CA 1.103 55.526 54.840 -0.695 0.000 0.746 164 L CB -0.599 40.821 42.059 -1.065 0.000 0.896 164 L HN 0.086 nan 8.230 nan 0.000 0.435 165 S N -0.210 115.342 115.700 -0.247 0.000 2.400 165 S HA -0.291 4.172 4.470 -0.012 0.000 0.234 165 S C 1.956 176.527 174.600 -0.048 0.000 1.049 165 S CA 1.728 59.868 58.200 -0.100 0.000 1.039 165 S CB -0.295 62.849 63.200 -0.093 0.000 0.856 165 S HN 0.296 nan 8.310 nan 0.000 0.465 166 K N 0.886 121.245 120.400 -0.068 0.000 2.057 166 K HA -0.015 4.298 4.320 -0.012 0.000 0.206 166 K C 2.029 178.631 176.600 0.005 0.000 1.050 166 K CA 1.083 57.355 56.287 -0.025 0.000 0.935 166 K CB -0.272 32.212 32.500 -0.026 0.000 0.715 166 K HN 0.351 nan 8.250 nan 0.000 0.439 167 I N 1.826 122.401 120.570 0.008 0.000 2.163 167 I HA -0.285 3.877 4.170 -0.012 0.000 0.243 167 I C 2.150 178.293 176.117 0.043 0.000 1.085 167 I CA 1.442 62.766 61.300 0.041 0.000 1.347 167 I CB -0.291 37.762 38.000 0.089 0.000 1.044 167 I HN 0.272 nan 8.210 nan 0.000 0.408 168 I N -1.633 118.977 120.570 0.067 0.000 3.861 168 I HA 0.400 4.563 4.170 -0.012 0.000 0.329 168 I C 1.098 177.255 176.117 0.067 0.000 1.321 168 I CA 0.322 61.665 61.300 0.071 0.000 1.126 168 I CB -0.152 37.913 38.000 0.109 0.000 1.018 168 I HN 0.261 nan 8.210 nan 0.000 0.407 169 G N 2.137 110.964 108.800 0.045 0.000 2.225 169 G HA2 -0.180 3.773 3.960 -0.012 0.000 0.264 169 G HA3 -0.180 3.773 3.960 -0.012 0.000 0.264 169 G C -0.106 174.814 174.900 0.033 0.000 1.060 169 G CA -0.178 44.944 45.100 0.036 0.000 0.833 169 G HN 0.344 nan 8.290 nan 0.000 0.498 170 L N 0.354 121.593 121.223 0.028 0.000 2.421 170 L HA 0.542 4.874 4.340 -0.012 0.000 0.263 170 L C 1.642 178.514 176.870 0.003 0.000 1.122 170 L CA 0.344 55.196 54.840 0.019 0.000 0.804 170 L CB 1.254 43.323 42.059 0.017 0.000 1.150 170 L HN 0.437 nan 8.230 nan 0.000 0.457 178 D N 4.143 124.546 120.400 0.004 0.000 2.646 178 D HA 0.488 5.121 4.640 -0.012 0.000 0.245 178 D C -1.092 175.215 176.300 0.012 0.000 1.099 178 D CA -0.127 53.873 54.000 -0.000 0.000 0.849 178 D CB 2.560 43.350 40.800 -0.016 0.000 1.448 178 D HN 0.784 nan 8.370 nan 0.000 0.489 179 D N 1.449 121.857 120.400 0.013 0.000 2.720 179 D HA -0.006 4.626 4.640 -0.012 0.000 0.285 179 D C 0.825 177.137 176.300 0.021 0.000 1.359 179 D CA -0.249 53.769 54.000 0.030 0.000 0.818 179 D CB -0.012 40.809 40.800 0.035 0.000 1.108 179 D HN 0.210 nan 8.370 nan 0.000 0.474 180 S N 0.268 115.966 115.700 -0.003 0.000 2.470 180 S HA -0.113 4.350 4.470 -0.012 0.000 0.225 180 S C 1.187 175.777 174.600 -0.016 0.000 1.006 180 S CA 0.262 58.454 58.200 -0.014 0.000 0.934 180 S CB -0.470 62.705 63.200 -0.043 0.000 0.778 180 S HN 0.216 nan 8.310 nan 0.000 0.517 181 N N 1.100 119.787 118.700 -0.021 0.000 2.721 181 N HA -0.152 4.580 4.740 -0.012 0.000 0.249 181 N C -0.030 175.452 175.510 -0.047 0.000 1.072 181 N CA 0.747 53.786 53.050 -0.018 0.000 0.710 181 N CB -2.151 36.360 38.487 0.040 0.000 0.993 181 N HN 0.754 nan 8.380 nan 0.000 0.547 182 V N -1.987 117.854 119.914 -0.121 0.000 3.139 182 V HA 0.225 4.337 4.120 -0.012 0.000 0.307 182 V C 1.298 177.301 176.094 -0.152 0.000 1.095 182 V CA 0.545 62.724 62.300 -0.203 0.000 1.160 182 V CB 1.162 32.661 31.823 -0.539 0.000 1.003 182 V HN 0.330 nan 8.190 nan 0.000 0.489 183 D N 1.076 121.455 120.400 -0.035 0.000 2.424 183 D HA 0.235 4.868 4.640 -0.012 0.000 0.220 183 D C -0.088 176.301 176.300 0.147 0.000 1.150 183 D CA -0.135 53.901 54.000 0.060 0.000 0.831 183 D CB -0.231 40.643 40.800 0.122 0.000 0.981 183 D HN 0.684 nan 8.370 nan 0.000 0.500 184 F N -1.568 118.381 119.950 -0.003 0.000 2.685 184 F HA 0.773 5.293 4.527 -0.012 0.000 0.315 184 F C -1.954 173.841 175.800 -0.008 0.000 1.126 184 F CA -1.716 56.274 58.000 -0.015 0.000 0.950 184 F CB 1.353 40.342 39.000 -0.018 0.000 1.360 184 F HN -0.165 nan 8.300 nan 0.000 0.469 185 L N 0.878 122.201 121.223 0.166 0.000 2.549 185 L HA 0.684 5.017 4.340 -0.012 0.000 0.259 185 L C -1.396 175.532 176.870 0.097 0.000 0.934 185 L CA 0.004 54.884 54.840 0.067 0.000 0.865 185 L CB 2.595 44.691 42.059 0.062 0.000 1.352 185 L HN 0.872 nan 8.230 nan 0.000 0.410 186 T N 2.339 116.956 114.554 0.104 0.000 2.847 186 T HA 0.726 5.068 4.350 -0.012 0.000 0.291 186 T C -0.436 174.302 174.700 0.063 0.000 0.998 186 T CA -0.301 61.840 62.100 0.069 0.000 0.967 186 T CB 1.248 70.168 68.868 0.087 0.000 0.954 186 T HN 0.794 nan 8.240 nan 0.000 0.441 187 T N 0.492 115.082 114.554 0.059 0.000 2.887 187 T HA 0.580 4.923 4.350 -0.012 0.000 0.292 187 T C -2.030 172.703 174.700 0.055 0.000 1.087 187 T CA -2.081 60.065 62.100 0.076 0.000 1.009 187 T CB 1.489 70.436 68.868 0.132 0.000 1.203 187 T HN 0.070 nan 8.240 nan 0.000 0.518 188 P HA -0.043 nan 4.420 nan 0.000 0.216 188 P C 0.870 178.192 177.300 0.036 0.000 1.154 188 P CA 1.433 64.553 63.100 0.034 0.000 0.865 188 P CB 0.114 31.836 31.700 0.036 0.000 0.789 189 K N -4.170 116.272 120.400 0.070 0.000 2.402 189 K HA 0.136 4.449 4.320 -0.012 0.000 0.203 189 K C -0.156 176.543 176.600 0.165 0.000 1.077 189 K CA -0.158 56.182 56.287 0.089 0.000 1.051 189 K CB 0.720 33.281 32.500 0.101 0.000 0.907 189 K HN 0.127 nan 8.250 nan 0.000 0.554 190 Y N 1.518 121.821 120.300 0.004 0.000 2.346 190 Y HA 0.408 4.951 4.550 -0.012 0.000 0.332 190 Y C -1.503 174.393 175.900 -0.006 0.000 0.985 190 Y CA -1.048 57.041 58.100 -0.018 0.000 1.112 190 Y CB 0.949 39.336 38.460 -0.122 0.000 1.170 190 Y HN -0.202 nan 8.280 nan 0.000 0.447 191 L N 5.683 126.506 121.223 -0.667 0.000 2.342 191 L HA 0.917 5.250 4.340 -0.012 0.000 0.271 191 L C -0.659 175.784 176.870 -0.712 0.000 1.008 191 L CA -1.363 53.157 54.840 -0.534 0.000 0.818 191 L CB 2.059 43.975 42.059 -0.238 0.000 1.296 191 L HN 0.785 nan 8.230 nan 0.000 0.427 192 A N 3.058 125.645 122.820 -0.388 0.000 2.304 192 A HA 0.789 5.102 4.320 -0.012 0.000 0.314 192 A C -0.759 176.814 177.584 -0.017 0.000 1.187 192 A CA -0.664 51.259 52.037 -0.190 0.000 0.810 192 A CB 0.822 19.786 19.000 -0.061 0.000 1.183 192 A HN 0.604 nan 8.150 nan 0.000 0.487 193 R N 3.413 123.906 120.500 -0.012 0.000 2.422 193 R HA 0.403 4.736 4.340 -0.012 0.000 0.307 193 R C -3.076 173.255 176.300 0.053 0.000 1.004 193 R CA -2.035 54.081 56.100 0.027 0.000 0.882 193 R CB 1.895 32.194 30.300 -0.001 0.000 1.164 193 R HN 0.539 nan 8.270 nan 0.000 0.489 194 P HA 0.079 nan 4.420 nan 0.000 0.269 194 P C -0.128 177.226 177.300 0.089 0.000 1.217 194 P CA -0.199 62.947 63.100 0.077 0.000 0.783 194 P CB 1.015 32.773 31.700 0.098 0.000 0.898 195 C N 1.242 120.607 119.300 0.107 0.000 3.175 195 C HA 0.183 4.636 4.460 -0.012 0.000 0.399 195 C C -1.629 173.438 174.990 0.128 0.000 1.053 195 C CA -0.597 58.498 59.018 0.127 0.000 1.102 195 C CB 0.954 28.798 27.740 0.174 0.000 1.488 195 C HN 0.667 nan 8.230 nan 0.000 0.580 196 D N 3.768 124.237 120.400 0.114 0.000 2.359 196 D HA 0.327 4.960 4.640 -0.012 0.000 0.230 196 D C 1.043 177.382 176.300 0.065 0.000 1.118 196 D CA -0.200 53.854 54.000 0.091 0.000 0.844 196 D CB 0.854 41.697 40.800 0.072 0.000 1.059 196 D HN 0.623 nan 8.370 nan 0.000 0.493 197 L N 3.244 124.484 121.223 0.029 0.000 2.362 197 L HA -0.068 4.264 4.340 -0.012 0.000 0.219 197 L C 1.553 178.398 176.870 -0.041 0.000 1.134 197 L CA 0.350 55.158 54.840 -0.054 0.000 0.807 197 L CB -0.213 41.792 42.059 -0.090 0.000 0.927 197 L HN 0.363 nan 8.230 nan 0.000 0.447 198 N N -0.294 118.405 118.700 -0.002 0.000 2.494 198 N HA -0.090 4.643 4.740 -0.012 0.000 0.182 198 N C 0.328 175.848 175.510 0.017 0.000 1.076 198 N CA 0.676 53.727 53.050 0.001 0.000 0.908 198 N CB -0.068 38.421 38.487 0.003 0.000 0.967 198 N HN 0.201 nan 8.380 nan 0.000 0.449 199 D N 0.033 120.456 120.400 0.039 0.000 2.485 199 D HA 0.227 4.860 4.640 -0.012 0.000 0.221 199 D C 0.560 176.918 176.300 0.097 0.000 1.112 199 D CA -0.173 53.863 54.000 0.059 0.000 0.911 199 D CB 0.504 41.343 40.800 0.065 0.000 1.019 199 D HN -0.120 nan 8.370 nan 0.000 0.516 200 S N 2.619 118.369 115.700 0.083 0.000 2.370 200 S HA -0.213 4.250 4.470 -0.012 0.000 0.226 200 S C 1.707 176.388 174.600 0.135 0.000 1.033 200 S CA 1.090 59.363 58.200 0.122 0.000 1.011 200 S CB 0.088 63.331 63.200 0.072 0.000 0.852 200 S HN 0.381 nan 8.310 nan 0.000 0.457 201 K N 1.446 121.896 120.400 0.083 0.000 2.002 201 K HA 0.073 4.386 4.320 -0.012 0.000 0.209 201 K C 2.177 178.819 176.600 0.070 0.000 1.048 201 K CA 1.252 57.575 56.287 0.059 0.000 0.930 201 K CB -0.419 32.104 32.500 0.037 0.000 0.714 201 K HN 0.301 nan 8.250 nan 0.000 0.438 202 M N -0.507 119.146 119.600 0.089 0.000 2.202 202 M HA -0.168 4.305 4.480 -0.012 0.000 0.262 202 M C 1.752 178.136 176.300 0.139 0.000 1.063 202 M CA 1.515 56.871 55.300 0.093 0.000 1.097 202 M CB -0.054 32.602 32.600 0.094 0.000 1.382 202 M HN 0.166 nan 8.290 nan 0.000 0.413 203 F N -0.220 119.747 119.950 0.028 0.000 2.098 203 F HA -0.113 4.407 4.527 -0.013 0.000 0.294 203 F C 2.596 178.419 175.800 0.038 0.000 1.107 203 F CA 1.805 59.828 58.000 0.038 0.000 1.234 203 F CB -0.908 38.116 39.000 0.040 0.000 1.002 203 F HN 0.111 nan 8.300 nan 0.000 0.472 204 S N -0.644 115.004 115.700 -0.087 0.000 2.383 204 S HA -0.205 4.257 4.470 -0.012 0.000 0.229 204 S C 2.013 176.526 174.600 -0.145 0.000 1.030 204 S CA 2.036 60.128 58.200 -0.179 0.000 1.002 204 S CB -0.663 62.513 63.200 -0.040 0.000 0.829 204 S HN 0.570 nan 8.310 nan 0.000 0.467 205 T N 2.392 116.904 114.554 -0.071 0.000 2.746 205 T HA -0.062 4.281 4.350 -0.012 0.000 0.267 205 T C 1.655 176.315 174.700 -0.067 0.000 1.039 205 T CA 1.312 63.384 62.100 -0.047 0.000 1.142 205 T CB -0.436 68.423 68.868 -0.016 0.000 0.866 205 T HN 0.284 nan 8.240 nan 0.000 0.444 206 L N 1.163 122.330 121.223 -0.093 0.000 2.017 206 L HA 0.041 4.373 4.340 -0.012 0.000 0.208 206 L C 2.165 178.955 176.870 -0.133 0.000 1.073 206 L CA 1.521 56.309 54.840 -0.087 0.000 0.745 206 L CB -0.931 41.114 42.059 -0.024 0.000 0.894 206 L HN 0.247 nan 8.230 nan 0.000 0.432 207 L N -0.282 120.783 121.223 -0.264 0.000 2.013 207 L HA -0.294 4.038 4.340 -0.012 0.000 0.212 207 L C 2.353 179.179 176.870 -0.072 0.000 1.073 207 L CA 1.624 56.347 54.840 -0.195 0.000 0.753 207 L CB -0.872 41.019 42.059 -0.280 0.000 0.890 207 L HN 0.398 nan 8.230 nan 0.000 0.432 208 N N -0.201 118.496 118.700 -0.006 0.000 2.171 208 N HA -0.147 4.585 4.740 -0.012 0.000 0.184 208 N C 1.739 177.318 175.510 0.114 0.000 1.021 208 N CA 1.038 54.185 53.050 0.163 0.000 0.854 208 N CB -0.199 38.372 38.487 0.140 0.000 0.994 208 N HN 0.374 nan 8.380 nan 0.000 0.426 209 E N 0.078 120.290 120.200 0.020 0.000 2.114 209 E HA -0.155 4.187 4.350 -0.012 0.000 0.199 209 E C 1.391 177.962 176.600 -0.048 0.000 1.008 209 E CA 1.057 57.452 56.400 -0.010 0.000 0.810 209 E CB -0.101 29.575 29.700 -0.040 0.000 0.739 209 E HN 0.341 nan 8.360 nan 0.000 0.456 210 C N 0.135 119.384 119.300 -0.085 0.000 2.576 210 C HA 0.050 4.503 4.460 -0.012 0.000 0.267 210 C C 0.486 175.344 174.990 -0.219 0.000 1.364 210 C CA -0.063 58.879 59.018 -0.126 0.000 1.723 210 C CB -0.915 26.758 27.740 -0.112 0.000 1.778 210 C HN 0.449 nan 8.230 nan 0.000 0.572 211 Q N -0.961 118.641 119.800 -0.329 0.000 2.493 211 Q HA -0.207 4.125 4.340 -0.012 0.000 0.278 211 Q C 0.656 176.153 176.000 -0.838 0.000 1.216 211 Q CA 0.334 55.642 55.803 -0.823 0.000 0.875 211 Q CB -1.780 26.669 28.738 -0.483 0.000 1.262 211 Q HN 0.661 nan 8.270 nan 0.000 0.468 212 L N -0.540 120.373 121.223 -0.516 0.000 2.478 212 L HA -0.110 4.223 4.340 -0.012 0.000 0.223 212 L C 1.963 178.716 176.870 -0.196 0.000 1.140 212 L CA 1.078 55.762 54.840 -0.261 0.000 0.842 212 L CB -0.497 41.535 42.059 -0.045 0.000 0.953 212 L HN 0.465 nan 8.230 nan 0.000 0.452 213 Y N -1.384 118.908 120.300 -0.012 0.000 2.352 213 Y HA -0.044 4.499 4.550 -0.013 0.000 0.292 213 Y C 1.100 176.983 175.900 -0.028 0.000 1.136 213 Y CA -0.731 57.358 58.100 -0.019 0.000 1.227 213 Y CB -1.234 37.207 38.460 -0.032 0.000 0.991 213 Y HN 0.025 nan 8.280 nan 0.000 0.545 214 D N 3.111 123.453 120.400 -0.096 0.000 2.502 214 D HA -0.038 4.595 4.640 -0.012 0.000 0.249 214 D C -1.698 174.588 176.300 -0.024 0.000 1.188 214 D CA -1.436 52.557 54.000 -0.012 0.000 0.890 214 D CB 1.204 41.925 40.800 -0.130 0.000 1.140 214 D HN 0.114 nan 8.370 nan 0.000 0.505 215 P HA -0.074 nan 4.420 nan 0.000 0.217 215 P C 0.641 177.896 177.300 -0.076 0.000 1.150 215 P CA 1.026 64.099 63.100 -0.044 0.000 0.832 215 P CB 0.170 31.851 31.700 -0.031 0.000 0.787 216 N N -1.335 117.330 118.700 -0.058 0.000 2.573 216 N HA -0.006 4.726 4.740 -0.012 0.000 0.187 216 N C -0.212 175.251 175.510 -0.078 0.000 1.107 216 N CA 0.256 53.268 53.050 -0.063 0.000 0.918 216 N CB -0.063 38.398 38.487 -0.045 0.000 0.966 216 N HN -0.013 nan 8.380 nan 0.000 0.448 217 V N 1.020 120.879 119.914 -0.092 0.000 2.459 217 V HA 0.274 4.387 4.120 -0.012 0.000 0.295 217 V C -0.126 175.902 176.094 -0.111 0.000 1.029 217 V CA -0.841 61.395 62.300 -0.106 0.000 0.874 217 V CB 2.032 33.780 31.823 -0.125 0.000 0.985 217 V HN -0.234 nan 8.190 nan 0.000 0.438 218 V N 5.271 125.122 119.914 -0.104 0.000 2.432 218 V HA 0.387 4.500 4.120 -0.012 0.000 0.275 218 V C 0.090 176.135 176.094 -0.082 0.000 1.043 218 V CA -0.718 61.538 62.300 -0.073 0.000 0.925 218 V CB 1.387 33.199 31.823 -0.018 0.000 0.985 218 V HN 0.778 nan 8.190 nan 0.000 0.466 219 K N 3.457 123.834 120.400 -0.038 0.000 2.130 219 K HA 0.688 5.001 4.320 -0.012 0.000 0.268 219 K C -0.925 175.644 176.600 -0.053 0.000 0.983 219 K CA -0.348 55.851 56.287 -0.147 0.000 0.893 219 K CB 1.837 34.263 32.500 -0.122 0.000 1.066 219 K HN 0.441 nan 8.250 nan 0.000 0.450 220 V N 4.027 123.779 119.914 -0.270 0.000 2.419 220 V HA 0.387 4.500 4.120 -0.012 0.000 0.287 220 V C -1.168 174.718 176.094 -0.346 0.000 1.017 220 V CA -0.825 61.373 62.300 -0.170 0.000 0.844 220 V CB 0.434 32.138 31.823 -0.200 0.000 1.011 220 V HN 0.544 nan 8.190 nan 0.000 0.429 221 F N 3.622 123.482 119.950 -0.149 0.000 2.411 221 F HA 0.568 5.088 4.527 -0.010 0.000 0.355 221 F C 0.272 175.690 175.800 -0.637 0.000 1.117 221 F CA -0.610 57.184 58.000 -0.342 0.000 1.139 221 F CB 1.625 40.431 39.000 -0.324 0.000 1.120 221 F HN 0.210 nan 8.300 nan 0.000 0.493 222 V N 3.320 123.059 119.914 -0.291 0.000 2.384 222 V HA 0.680 4.793 4.120 -0.012 0.000 0.287 222 V C -0.080 175.891 176.094 -0.204 0.000 1.020 222 V CA -0.897 61.239 62.300 -0.274 0.000 0.850 222 V CB 1.379 33.116 31.823 -0.144 0.000 0.987 222 V HN 0.837 nan 8.190 nan 0.000 0.436 223 A N 3.729 126.436 122.820 -0.189 0.000 2.786 223 A HA 0.509 4.822 4.320 -0.012 0.000 0.346 223 A C -0.004 177.597 177.584 0.028 0.000 1.265 223 A CA -0.425 51.599 52.037 -0.021 0.000 0.858 223 A CB 0.086 19.158 19.000 0.120 0.000 1.118 223 A HN 0.852 nan 8.150 nan 0.000 0.482 224 E N 2.103 122.324 120.200 0.035 0.000 1.996 224 E HA 0.381 4.724 4.350 -0.012 0.000 0.280 224 E C -0.101 176.560 176.600 0.101 0.000 1.092 224 E CA -0.332 56.108 56.400 0.066 0.000 0.862 224 E CB 0.158 29.903 29.700 0.075 0.000 1.066 224 E HN 0.674 nan 8.360 nan 0.000 0.396 225 V N 3.885 123.840 119.914 0.067 0.000 5.637 225 V HA -0.346 3.767 4.120 -0.012 0.000 0.246 225 V C 0.836 176.968 176.094 0.063 0.000 0.678 225 V CA 1.503 63.812 62.300 0.015 0.000 0.578 225 V CB -2.457 29.444 31.823 0.130 0.000 0.235 225 V HN 0.793 nan 8.190 nan 0.000 0.609 226 S N -1.806 113.932 115.700 0.062 0.000 3.113 226 S HA 0.240 4.703 4.470 -0.012 0.000 0.265 226 S C 0.806 175.488 174.600 0.137 0.000 1.079 226 S CA 0.310 58.634 58.200 0.206 0.000 0.892 226 S CB 0.032 63.343 63.200 0.184 0.000 0.880 226 S HN 0.371 nan 8.310 nan 0.000 0.444 227 L N 2.528 123.782 121.223 0.052 0.000 2.622 227 L HA 0.446 4.779 4.340 -0.012 0.000 0.233 227 L C 2.347 179.188 176.870 -0.049 0.000 1.156 227 L CA 1.009 55.860 54.840 0.019 0.000 0.866 227 L CB -0.644 41.437 42.059 0.038 0.000 0.980 227 L HN 0.621 nan 8.230 nan 0.000 0.448 228 A N -2.053 120.670 122.820 -0.161 0.000 2.072 228 A HA -0.075 4.238 4.320 -0.012 0.000 0.216 228 A C 1.851 179.228 177.584 -0.346 0.000 1.156 228 A CA 0.687 52.537 52.037 -0.312 0.000 0.701 228 A CB -0.478 18.221 19.000 -0.503 0.000 0.816 228 A HN 0.440 nan 8.150 nan 0.000 0.458 229 Y N -0.542 119.715 120.300 -0.071 0.000 2.490 229 Y HA 0.225 4.768 4.550 -0.011 0.000 0.285 229 Y C 1.093 176.969 175.900 -0.041 0.000 1.117 229 Y CA -0.085 57.979 58.100 -0.060 0.000 1.262 229 Y CB -0.131 38.316 38.460 -0.020 0.000 1.043 229 Y HN 0.159 nan 8.280 nan 0.000 0.553 230 M N 1.053 120.710 119.600 0.094 0.000 2.233 230 M HA 0.118 4.590 4.480 -0.012 0.000 0.350 230 M C 0.092 176.401 176.300 0.015 0.000 1.176 230 M CA 0.068 55.395 55.300 0.045 0.000 1.150 230 M CB 0.635 33.248 32.600 0.021 0.000 1.530 230 M HN -0.033 nan 8.290 nan 0.000 0.459 231 K N 2.587 122.992 120.400 0.009 0.000 2.440 231 K HA -0.014 4.299 4.320 -0.012 0.000 0.270 231 K C -1.738 174.864 176.600 0.002 0.000 0.980 231 K CA -0.934 55.353 56.287 -0.001 0.000 0.953 231 K CB -0.000 32.497 32.500 -0.005 0.000 0.925 231 K HN 0.313 nan 8.250 nan 0.000 0.497 232 P HA -0.274 nan 4.420 nan 0.000 0.216 232 P C 0.852 178.173 177.300 0.034 0.000 1.157 232 P CA 1.477 64.613 63.100 0.060 0.000 0.880 232 P CB 0.106 31.824 31.700 0.030 0.000 0.791 233 E N -0.186 120.017 120.200 0.005 0.000 2.110 233 E HA -0.186 4.157 4.350 -0.012 0.000 0.193 233 E C 1.880 178.468 176.600 -0.021 0.000 0.988 233 E CA 1.121 57.516 56.400 -0.008 0.000 0.804 233 E CB -0.879 28.814 29.700 -0.012 0.000 0.745 233 E HN 0.240 nan 8.360 nan 0.000 0.458 234 R N 1.211 121.700 120.500 -0.020 0.000 2.092 234 R HA -0.007 4.326 4.340 -0.012 0.000 0.231 234 R C 2.661 178.928 176.300 -0.055 0.000 1.119 234 R CA 1.570 57.653 56.100 -0.028 0.000 0.970 234 R CB -0.789 29.499 30.300 -0.019 0.000 0.864 234 R HN 0.415 nan 8.270 nan 0.000 0.440 235 S N 0.884 116.550 115.700 -0.057 0.000 2.377 235 S HA -0.058 4.405 4.470 -0.012 0.000 0.223 235 S C 1.412 175.917 174.600 -0.159 0.000 1.030 235 S CA 0.710 58.854 58.200 -0.095 0.000 0.970 235 S CB -0.123 63.034 63.200 -0.071 0.000 0.830 235 S HN 0.080 nan 8.310 nan 0.000 0.473 236 D N 2.180 122.495 120.400 -0.141 0.000 2.149 236 D HA -0.042 4.591 4.640 -0.012 0.000 0.198 236 D C 2.078 178.283 176.300 -0.160 0.000 0.990 236 D CA 1.378 55.262 54.000 -0.193 0.000 0.839 236 D CB -0.540 40.199 40.800 -0.101 0.000 0.948 236 D HN 0.412 nan 8.370 nan 0.000 0.460 237 S N 0.067 115.711 115.700 -0.093 0.000 2.383 237 S HA -0.076 4.386 4.470 -0.012 0.000 0.227 237 S C 1.970 176.555 174.600 -0.025 0.000 1.026 237 S CA 0.342 58.513 58.200 -0.048 0.000 0.981 237 S CB 0.096 63.286 63.200 -0.016 0.000 0.818 237 S HN 0.221 nan 8.310 nan 0.000 0.472 238 I N 1.512 122.031 120.570 -0.085 0.000 2.202 238 I HA -0.093 4.070 4.170 -0.012 0.000 0.242 238 I C 2.143 178.232 176.117 -0.046 0.000 1.091 238 I CA 1.110 62.344 61.300 -0.111 0.000 1.368 238 I CB -1.256 36.552 38.000 -0.320 0.000 1.058 238 I HN 0.270 nan 8.210 nan 0.000 0.410 239 I N 0.812 121.240 120.570 -0.237 0.000 2.151 239 I HA -0.342 3.821 4.170 -0.012 0.000 0.243 239 I C 2.655 178.676 176.117 -0.160 0.000 1.080 239 I CA 1.652 62.671 61.300 -0.468 0.000 1.339 239 I CB -0.288 37.221 38.000 -0.818 0.000 1.039 239 I HN 0.312 nan 8.210 nan 0.000 0.409 240 E N 0.870 120.993 120.200 -0.127 0.000 2.051 240 E HA -0.242 4.100 4.350 -0.012 0.000 0.192 240 E C 2.287 178.868 176.600 -0.031 0.000 0.991 240 E CA 1.232 57.588 56.400 -0.075 0.000 0.799 240 E CB -0.091 29.561 29.700 -0.080 0.000 0.748 240 E HN 0.473 nan 8.360 nan 0.000 0.449 241 A N 0.485 123.325 122.820 0.033 0.000 1.958 241 A HA -0.281 4.031 4.320 -0.012 0.000 0.221 241 A C 2.408 179.984 177.584 -0.014 0.000 1.178 241 A CA 2.706 54.776 52.037 0.056 0.000 0.642 241 A CB -1.297 17.840 19.000 0.230 0.000 0.816 241 A HN 0.558 nan 8.150 nan 0.000 0.453 242 T N -2.283 112.259 114.554 -0.021 0.000 2.942 242 T HA -0.099 4.243 4.350 -0.012 0.000 0.265 242 T C 2.041 176.719 174.700 -0.036 0.000 1.062 242 T CA 1.599 63.576 62.100 -0.204 0.000 1.139 242 T CB -0.775 67.702 68.868 -0.652 0.000 0.883 242 T HN 0.777 nan 8.240 nan 0.000 0.468 243 S N 2.548 118.204 115.700 -0.073 0.000 2.383 243 S HA -0.139 4.324 4.470 -0.012 0.000 0.229 243 S C 1.761 176.212 174.600 -0.249 0.000 1.030 243 S CA 0.761 58.701 58.200 -0.434 0.000 1.002 243 S CB -0.717 62.159 63.200 -0.539 0.000 0.829 243 S HN 0.624 nan 8.310 nan 0.000 0.467 244 K N 0.245 120.566 120.400 -0.131 0.000 2.591 244 K HA 0.239 4.552 4.320 -0.012 0.000 0.197 244 K C -0.292 176.292 176.600 -0.027 0.000 1.026 244 K CA 0.095 56.333 56.287 -0.081 0.000 1.127 244 K CB -0.320 32.143 32.500 -0.063 0.000 0.871 244 K HN 0.399 nan 8.250 nan 0.000 0.507 245 M N 1.813 121.413 119.600 0.000 0.000 2.016 245 M HA 0.096 4.569 4.480 -0.012 0.000 0.315 245 M C -0.583 175.756 176.300 0.066 0.000 0.930 245 M CA -0.262 55.081 55.300 0.072 0.000 0.899 245 M CB 1.125 33.816 32.600 0.152 0.000 1.401 245 M HN 0.003 nan 8.290 nan 0.000 0.386 246 E N 3.187 123.401 120.200 0.022 0.000 2.534 246 E HA -0.095 4.247 4.350 -0.012 0.000 0.264 246 E C -0.317 176.240 176.600 -0.072 0.000 0.981 246 E CA 0.603 56.989 56.400 -0.022 0.000 0.948 246 E CB 0.367 30.046 29.700 -0.035 0.000 0.934 246 E HN 0.699 nan 8.360 nan 0.000 0.459 247 N N 1.996 120.595 118.700 -0.168 0.000 2.753 247 N HA -0.145 4.588 4.740 -0.012 0.000 0.252 247 N C -1.661 173.770 175.510 -0.133 0.000 1.071 247 N CA 0.895 53.655 53.050 -0.483 0.000 0.690 247 N CB -1.282 36.865 38.487 -0.567 0.000 0.906 247 N HN 0.216 nan 8.380 nan 0.000 0.552 248 S N 0.198 115.982 115.700 0.140 0.000 2.513 248 S HA 0.465 4.928 4.470 -0.012 0.000 0.299 248 S C -0.489 174.313 174.600 0.337 0.000 1.087 248 S CA -0.652 57.751 58.200 0.339 0.000 1.012 248 S CB 1.901 65.441 63.200 0.568 0.000 1.044 248 S HN 0.240 nan 8.310 nan 0.000 0.485 249 H N 1.097 120.415 119.070 0.413 0.000 2.472 249 H HA 0.408 4.956 4.556 -0.012 0.000 0.338 249 H C -1.394 174.119 175.328 0.308 0.000 1.133 249 H CA -0.345 55.892 56.048 0.316 0.000 1.216 249 H CB 1.426 31.247 29.762 0.099 0.000 1.497 249 H HN 0.494 nan 8.280 nan 0.000 0.500 250 F N 3.021 123.020 119.950 0.082 0.000 2.403 250 F HA 0.366 4.888 4.527 -0.009 0.000 0.355 250 F C -0.597 175.117 175.800 -0.144 0.000 1.119 250 F CA -0.657 57.309 58.000 -0.056 0.000 1.007 250 F CB 0.591 39.369 39.000 -0.371 0.000 1.194 250 F HN 0.363 nan 8.300 nan 0.000 0.443 251 I N 8.021 128.426 120.570 -0.277 0.000 2.337 251 I HA 0.346 4.509 4.170 -0.012 0.000 0.285 251 I C -0.545 175.489 176.117 -0.139 0.000 1.041 251 I CA -0.388 60.765 61.300 -0.244 0.000 1.199 251 I CB 1.117 38.919 38.000 -0.330 0.000 1.370 251 I HN 0.507 nan 8.210 nan 0.000 0.470 252 I N 7.420 128.011 120.570 0.035 0.000 2.412 252 I HA 0.488 4.650 4.170 -0.012 0.000 0.296 252 I C -1.314 174.826 176.117 0.039 0.000 0.987 252 I CA -0.735 60.647 61.300 0.137 0.000 1.180 252 I CB 1.761 40.001 38.000 0.399 0.000 1.340 252 I HN 0.511 nan 8.210 nan 0.000 0.455 253 L N 8.567 129.811 121.223 0.035 0.000 2.415 253 L HA 0.529 4.862 4.340 -0.012 0.000 0.268 253 L C -1.026 175.853 176.870 0.014 0.000 0.984 253 L CA 0.013 54.870 54.840 0.028 0.000 0.853 253 L CB 0.874 42.959 42.059 0.043 0.000 1.215 253 L HN 0.766 nan 8.230 nan 0.000 0.419 254 E N 2.503 122.670 120.200 -0.055 0.000 2.449 254 E HA 0.387 4.730 4.350 -0.012 0.000 0.278 254 E C -1.605 174.766 176.600 -0.382 0.000 1.059 254 E CA -1.101 55.183 56.400 -0.193 0.000 0.854 254 E CB 1.160 30.759 29.700 -0.168 0.000 1.465 254 E HN 0.376 nan 8.360 nan 0.000 0.462 255 Q N 0.335 119.795 119.800 -0.567 0.000 2.368 255 Q HA 0.498 4.831 4.340 -0.012 0.000 0.237 255 Q C -0.610 175.191 176.000 -0.331 0.000 0.987 255 Q CA 0.151 55.558 55.803 -0.661 0.000 0.896 255 Q CB 0.871 29.215 28.738 -0.657 0.000 1.241 255 Q HN 0.378 nan 8.270 nan 0.000 0.485 256 L N 1.613 122.691 121.223 -0.242 0.000 2.309 256 L HA 0.596 4.928 4.340 -0.012 0.000 0.261 256 L C -0.332 176.485 176.870 -0.087 0.000 1.021 256 L CA -0.987 53.762 54.840 -0.152 0.000 0.823 256 L CB 1.607 43.563 42.059 -0.173 0.000 1.366 256 L HN 0.686 nan 8.230 nan 0.000 0.423 257 I N -2.201 118.325 120.570 -0.072 0.000 2.925 257 I HA 0.334 4.497 4.170 -0.012 0.000 0.296 257 I C -2.295 173.791 176.117 -0.052 0.000 1.413 257 I CA -1.666 59.622 61.300 -0.021 0.000 0.932 257 I CB 0.837 38.860 38.000 0.039 0.000 1.873 257 I HN 0.269 nan 8.210 nan 0.000 0.619 258 P HA -0.127 nan 4.420 nan 0.000 0.220 258 P C 0.830 178.103 177.300 -0.045 0.000 1.144 258 P CA 1.375 64.404 63.100 -0.118 0.000 0.800 258 P CB 0.099 31.677 31.700 -0.203 0.000 0.772 259 K N -1.269 119.149 120.400 0.029 0.000 2.506 259 K HA 0.444 4.757 4.320 -0.012 0.000 0.204 259 K C 0.774 177.509 176.600 0.225 0.000 1.045 259 K CA 0.225 56.584 56.287 0.120 0.000 1.074 259 K CB 0.871 33.492 32.500 0.201 0.000 0.842 259 K HN 0.164 nan 8.250 nan 0.000 0.514 260 G N 1.792 110.693 108.800 0.167 0.000 2.541 260 G HA2 -0.145 3.808 3.960 -0.012 0.000 0.686 260 G HA3 -0.145 3.808 3.960 -0.012 0.000 0.686 260 G C -2.730 172.262 174.900 0.154 0.000 1.286 260 G CA -0.951 44.266 45.100 0.196 0.000 0.894 260 G HN -0.166 nan 8.290 nan 0.000 0.575 261 P HA 0.259 nan 4.420 nan 0.000 0.245 261 P C 0.820 177.847 177.300 -0.455 0.000 1.212 261 P CA 0.762 63.712 63.100 -0.252 0.000 0.774 261 P CB -0.086 31.340 31.700 -0.457 0.000 0.999 262 F N -1.553 118.463 119.950 0.111 0.000 2.706 262 F HA 0.186 4.704 4.527 -0.015 0.000 0.313 262 F C 1.194 176.809 175.800 -0.310 0.000 1.096 262 F CA -0.474 57.503 58.000 -0.037 0.000 1.219 262 F CB 0.228 39.253 39.000 0.041 0.000 1.051 262 F HN -0.202 nan 8.300 nan 0.000 0.568 263 E N 3.035 123.282 120.200 0.079 0.000 2.452 263 E HA -0.031 4.312 4.350 -0.012 0.000 0.261 263 E C -1.724 174.797 176.600 -0.133 0.000 0.987 263 E CA -1.288 55.078 56.400 -0.055 0.000 0.926 263 E CB 1.043 30.948 29.700 0.343 0.000 0.934 263 E HN 0.025 nan 8.360 nan 0.000 0.452 264 P HA -0.236 nan 4.420 nan 0.000 0.221 264 P C 1.194 178.521 177.300 0.045 0.000 1.160 264 P CA 1.697 64.725 63.100 -0.121 0.000 0.933 264 P CB -0.199 31.477 31.700 -0.041 0.000 0.793 265 F N -0.302 119.654 119.950 0.010 0.000 2.098 265 F HA -0.142 4.377 4.527 -0.013 0.000 0.294 265 F C 2.395 178.165 175.800 -0.050 0.000 1.107 265 F CA 1.601 59.590 58.000 -0.018 0.000 1.234 265 F CB -0.641 38.307 39.000 -0.086 0.000 1.002 265 F HN -0.179 nan 8.300 nan 0.000 0.472 266 S N 0.776 116.699 115.700 0.371 0.000 2.368 266 S HA -0.336 4.126 4.470 -0.012 0.000 0.226 266 S C 2.044 176.672 174.600 0.046 0.000 1.044 266 S CA 1.871 60.236 58.200 0.276 0.000 1.062 266 S CB -0.622 62.781 63.200 0.338 0.000 0.931 266 S HN 0.390 nan 8.310 nan 0.000 0.440 267 K N 0.552 120.946 120.400 -0.010 0.000 2.077 267 K HA -0.246 4.067 4.320 -0.012 0.000 0.213 267 K C 2.267 178.827 176.600 -0.068 0.000 1.051 267 K CA 1.626 57.866 56.287 -0.078 0.000 0.929 267 K CB -0.149 32.309 32.500 -0.071 0.000 0.715 267 K HN 0.261 nan 8.250 nan 0.000 0.451 268 Q N 0.194 119.943 119.800 -0.084 0.000 2.083 268 Q HA -0.141 4.192 4.340 -0.012 0.000 0.198 268 Q C 2.077 178.030 176.000 -0.079 0.000 0.969 268 Q CA 1.532 57.283 55.803 -0.087 0.000 0.838 268 Q CB -0.165 28.494 28.738 -0.131 0.000 0.900 268 Q HN 0.488 nan 8.270 nan 0.000 0.436 269 M N 0.158 119.660 119.600 -0.163 0.000 2.108 269 M HA -0.195 4.277 4.480 -0.012 0.000 0.261 269 M C 1.917 178.195 176.300 -0.036 0.000 1.066 269 M CA 1.376 56.536 55.300 -0.233 0.000 1.107 269 M CB -0.061 32.453 32.600 -0.144 0.000 1.356 269 M HN 0.156 nan 8.290 nan 0.000 0.406 270 L N -0.040 121.189 121.223 0.011 0.000 2.083 270 L HA -0.152 4.181 4.340 -0.012 0.000 0.209 270 L C 2.760 179.676 176.870 0.076 0.000 1.083 270 L CA 1.065 55.938 54.840 0.054 0.000 0.752 270 L CB -0.918 41.120 42.059 -0.035 0.000 0.899 270 L HN 0.418 nan 8.230 nan 0.000 0.433 271 A N -0.392 122.446 122.820 0.030 0.000 1.877 271 A HA -0.307 4.006 4.320 -0.012 0.000 0.216 271 A C 2.071 179.681 177.584 0.043 0.000 1.186 271 A CA 1.918 53.972 52.037 0.028 0.000 0.620 271 A CB -0.899 18.108 19.000 0.011 0.000 0.822 271 A HN 0.548 nan 8.150 nan 0.000 0.443 272 H N -1.174 117.854 119.070 -0.070 0.000 2.267 272 H HA -0.243 4.305 4.556 -0.013 0.000 0.291 272 H C 1.668 176.890 175.328 -0.177 0.000 1.094 272 H CA 2.734 58.688 56.048 -0.155 0.000 1.227 272 H CB -0.489 29.105 29.762 -0.280 0.000 1.351 272 H HN 0.456 nan 8.280 nan 0.000 0.483 273 F N 0.682 120.666 119.950 0.057 0.000 2.186 273 F HA -0.065 4.455 4.527 -0.011 0.000 0.299 273 F C 2.564 178.360 175.800 -0.006 0.000 1.090 273 F CA 1.235 59.263 58.000 0.047 0.000 1.307 273 F CB -0.158 38.922 39.000 0.133 0.000 1.019 273 F HN 0.137 nan 8.300 nan 0.000 0.489 274 K N 0.178 120.663 120.400 0.143 0.000 2.026 274 K HA -0.154 4.159 4.320 -0.012 0.000 0.208 274 K C 2.138 178.742 176.600 0.006 0.000 1.048 274 K CA 1.308 57.634 56.287 0.064 0.000 0.929 274 K CB -0.267 32.257 32.500 0.039 0.000 0.713 274 K HN 0.216 nan 8.250 nan 0.000 0.439 275 R N 0.711 121.186 120.500 -0.042 0.000 2.120 275 R HA -0.077 4.255 4.340 -0.012 0.000 0.234 275 R C 1.305 177.546 176.300 -0.098 0.000 1.123 275 R CA 1.156 57.212 56.100 -0.074 0.000 0.975 275 R CB -0.250 29.992 30.300 -0.096 0.000 0.866 275 R HN 0.164 nan 8.270 nan 0.000 0.446 276 N N 0.635 119.249 118.700 -0.144 0.000 2.383 276 N HA -0.051 4.682 4.740 -0.012 0.000 0.192 276 N C -0.711 174.777 175.510 -0.038 0.000 1.141 276 N CA 0.324 53.305 53.050 -0.116 0.000 0.851 276 N CB 0.075 38.454 38.487 -0.180 0.000 0.976 276 N HN 0.035 nan 8.380 nan 0.000 0.465 277 D N -0.266 120.125 120.400 -0.014 0.000 2.705 277 D HA -0.165 4.468 4.640 -0.012 0.000 0.240 277 D C -1.069 175.235 176.300 0.008 0.000 1.137 277 D CA 0.934 54.934 54.000 0.000 0.000 0.677 277 D CB -1.396 39.396 40.800 -0.014 0.000 1.049 277 D HN 0.285 nan 8.370 nan 0.000 0.427 278 S N -1.134 114.604 115.700 0.064 0.000 2.835 278 S HA 0.351 4.813 4.470 -0.012 0.000 0.140 278 S C -2.757 172.014 174.600 0.285 0.000 1.131 278 S CA -1.054 57.189 58.200 0.071 0.000 1.110 278 S CB 1.557 64.690 63.200 -0.111 0.000 1.683 278 S HN 0.090 nan 8.310 nan 0.000 0.473 279 P HA 0.255 nan 4.420 nan 0.000 0.272 279 P C -0.184 177.189 177.300 0.122 0.000 1.223 279 P CA -0.433 62.781 63.100 0.190 0.000 0.784 279 P CB 0.733 32.488 31.700 0.091 0.000 0.923 280 L N 2.705 123.886 121.223 -0.070 0.000 2.418 280 L HA 0.093 4.426 4.340 -0.012 0.000 0.274 280 L C 1.775 178.570 176.870 -0.125 0.000 1.135 280 L CA 0.300 54.989 54.840 -0.252 0.000 0.870 280 L CB -0.170 41.633 42.059 -0.427 0.000 1.154 280 L HN 0.466 nan 8.230 nan 0.000 0.462 281 Q N 0.955 120.698 119.800 -0.096 0.000 2.548 281 Q HA -0.001 4.331 4.340 -0.012 0.000 0.230 281 Q C 2.068 178.034 176.000 -0.056 0.000 0.899 281 Q CA 0.325 56.095 55.803 -0.055 0.000 0.936 281 Q CB 0.534 29.262 28.738 -0.017 0.000 1.114 281 Q HN 0.744 nan 8.270 nan 0.000 0.606 282 S N 0.626 116.299 115.700 -0.045 0.000 2.374 282 S HA -0.161 4.302 4.470 -0.012 0.000 0.227 282 S C 1.931 176.552 174.600 0.034 0.000 1.037 282 S CA 1.169 59.385 58.200 0.026 0.000 1.024 282 S CB -0.356 62.867 63.200 0.039 0.000 0.861 282 S HN 0.231 nan 8.310 nan 0.000 0.456 283 V N 2.076 121.961 119.914 -0.048 0.000 2.568 283 V HA -0.155 3.957 4.120 -0.012 0.000 0.253 283 V C 1.789 177.846 176.094 -0.062 0.000 1.072 283 V CA 1.479 63.746 62.300 -0.055 0.000 1.084 283 V CB -0.491 31.252 31.823 -0.133 0.000 0.676 283 V HN 0.471 nan 8.190 nan 0.000 0.469 284 L N -0.274 120.899 121.223 -0.084 0.000 2.141 284 L HA -0.149 4.183 4.340 -0.012 0.000 0.209 284 L C 2.492 179.275 176.870 -0.145 0.000 1.094 284 L CA 1.971 56.754 54.840 -0.096 0.000 0.763 284 L CB -0.557 41.450 42.059 -0.087 0.000 0.908 284 L HN 0.302 nan 8.230 nan 0.000 0.437 285 K N 0.072 120.338 120.400 -0.223 0.000 2.186 285 K HA -0.062 4.251 4.320 -0.012 0.000 0.202 285 K C -0.109 176.089 176.600 -0.670 0.000 1.052 285 K CA 0.900 56.897 56.287 -0.482 0.000 0.965 285 K CB 0.109 32.217 32.500 -0.653 0.000 0.746 285 K HN 0.175 nan 8.250 nan 0.000 0.457 286 Y N 1.137 121.398 120.300 -0.064 0.000 2.805 286 Y HA 0.306 4.849 4.550 -0.011 0.000 0.339 286 Y C 0.199 176.058 175.900 -0.069 0.000 1.012 286 Y CA -1.049 57.016 58.100 -0.059 0.000 1.262 286 Y CB 0.947 39.373 38.460 -0.057 0.000 1.100 286 Y HN -0.005 nan 8.280 nan 0.000 0.559 287 N N 0.434 119.148 118.700 0.023 0.000 2.109 287 N HA -0.078 4.655 4.740 -0.012 0.000 0.188 287 N C 0.937 176.433 175.510 -0.023 0.000 1.034 287 N CA 1.429 54.472 53.050 -0.013 0.000 0.846 287 N CB -0.098 38.374 38.487 -0.023 0.000 1.010 287 N HN 0.583 nan 8.380 nan 0.000 0.425 288 T N -2.333 112.218 114.554 -0.005 0.000 2.937 288 T HA 0.467 4.809 4.350 -0.012 0.000 0.283 288 T C 1.577 176.259 174.700 -0.029 0.000 1.012 288 T CA -0.747 61.331 62.100 -0.036 0.000 0.997 288 T CB 1.026 69.872 68.868 -0.037 0.000 1.136 288 T HN -0.082 nan 8.240 nan 0.000 0.551 289 I N 0.109 120.643 120.570 -0.060 0.000 2.226 289 I HA -0.115 4.048 4.170 -0.012 0.000 0.245 289 I C 2.742 178.840 176.117 -0.032 0.000 1.100 289 I CA 1.731 62.993 61.300 -0.065 0.000 1.374 289 I CB -0.286 37.658 38.000 -0.092 0.000 1.057 289 I HN 0.806 nan 8.210 nan 0.000 0.413 290 E N 0.643 120.831 120.200 -0.019 0.000 2.208 290 E HA -0.178 4.164 4.350 -0.012 0.000 0.193 290 E C 2.201 178.822 176.600 0.036 0.000 0.988 290 E CA 1.219 57.621 56.400 0.003 0.000 0.828 290 E CB 0.001 29.699 29.700 -0.003 0.000 0.763 290 E HN 0.431 nan 8.360 nan 0.000 0.478 291 S N -0.301 115.431 115.700 0.054 0.000 2.402 291 S HA -0.188 4.275 4.470 -0.012 0.000 0.229 291 S C 1.843 176.532 174.600 0.149 0.000 1.021 291 S CA 0.807 59.084 58.200 0.129 0.000 0.974 291 S CB -0.253 63.042 63.200 0.160 0.000 0.800 291 S HN 0.229 nan 8.310 nan 0.000 0.484 292 Q N 0.831 120.675 119.800 0.074 0.000 2.079 292 Q HA -0.012 4.321 4.340 -0.012 0.000 0.200 292 Q C 2.562 178.634 176.000 0.120 0.000 0.974 292 Q CA 1.467 57.298 55.803 0.046 0.000 0.840 292 Q CB -0.800 27.956 28.738 0.030 0.000 0.898 292 Q HN 0.581 nan 8.270 nan 0.000 0.430 293 V N 1.714 121.670 119.914 0.071 0.000 2.287 293 V HA -0.276 3.837 4.120 -0.012 0.000 0.248 293 V C 2.446 178.598 176.094 0.097 0.000 1.053 293 V CA 1.745 64.089 62.300 0.074 0.000 1.027 293 V CB -0.643 31.202 31.823 0.038 0.000 0.646 293 V HN 0.299 nan 8.190 nan 0.000 0.447 294 Q N -0.058 119.789 119.800 0.078 0.000 2.061 294 Q HA -0.223 4.109 4.340 -0.012 0.000 0.204 294 Q C 2.311 178.349 176.000 0.062 0.000 0.984 294 Q CA 1.975 57.821 55.803 0.071 0.000 0.846 294 Q CB -0.606 28.178 28.738 0.076 0.000 0.902 294 Q HN 0.646 nan 8.270 nan 0.000 0.421 295 R N -0.210 120.314 120.500 0.040 0.000 2.122 295 R HA -0.191 4.142 4.340 -0.012 0.000 0.236 295 R C 2.231 178.441 176.300 -0.150 0.000 1.129 295 R CA 1.906 57.929 56.100 -0.128 0.000 0.925 295 R CB -0.429 29.564 30.300 -0.512 0.000 0.850 295 R HN 0.167 nan 8.270 nan 0.000 0.431 296 F N 0.823 120.696 119.950 -0.129 0.000 2.171 296 F HA -0.102 4.417 4.527 -0.013 0.000 0.300 296 F C 2.097 177.921 175.800 0.041 0.000 1.090 296 F CA 1.813 59.781 58.000 -0.053 0.000 1.293 296 F CB -0.435 38.525 39.000 -0.067 0.000 1.013 296 F HN 0.261 nan 8.300 nan 0.000 0.486 297 N N 0.082 118.883 118.700 0.168 0.000 2.043 297 N HA -0.245 4.488 4.740 -0.012 0.000 0.193 297 N C 1.897 177.418 175.510 0.019 0.000 1.037 297 N CA 1.239 54.335 53.050 0.078 0.000 0.851 297 N CB -0.254 38.262 38.487 0.047 0.000 1.027 297 N HN 0.159 nan 8.380 nan 0.000 0.422 298 K N 1.133 121.534 120.400 0.002 0.000 2.360 298 K HA -0.072 4.240 4.320 -0.012 0.000 0.201 298 K C 1.006 177.574 176.600 -0.054 0.000 1.046 298 K CA 0.820 57.092 56.287 -0.025 0.000 0.945 298 K CB 0.086 32.577 32.500 -0.016 0.000 0.750 298 K HN 0.249 nan 8.250 nan 0.000 0.464 299 L N -0.673 120.510 121.223 -0.066 0.000 2.769 299 L HA 0.235 4.567 4.340 -0.012 0.000 0.240 299 L C 0.855 177.673 176.870 -0.086 0.000 1.163 299 L CA 0.328 55.108 54.840 -0.100 0.000 0.962 299 L CB 0.818 42.750 42.059 -0.210 0.000 1.258 299 L HN 0.458 nan 8.230 nan 0.000 0.513 300 G N -0.130 108.613 108.800 -0.096 0.000 2.184 300 G HA2 -0.251 3.702 3.960 -0.012 0.000 0.206 300 G HA3 -0.251 3.702 3.960 -0.012 0.000 0.206 300 G C -0.089 174.587 174.900 -0.374 0.000 0.995 300 G CA -0.635 44.320 45.100 -0.242 0.000 0.651 300 G HN 0.163 nan 8.290 nan 0.000 0.511 301 F N 1.279 121.226 119.950 -0.006 0.000 2.311 301 F HA 0.672 5.190 4.527 -0.015 0.000 0.371 301 F C 1.271 177.049 175.800 -0.036 0.000 1.083 301 F CA 0.000 58.029 58.000 0.047 0.000 1.113 301 F CB 1.600 40.743 39.000 0.239 0.000 1.349 301 F HN 0.122 nan 8.300 nan 0.000 0.470 302 A N 2.823 125.554 122.820 -0.149 0.000 1.975 302 A HA 0.029 4.342 4.320 -0.012 0.000 0.215 302 A C 0.213 177.652 177.584 -0.241 0.000 1.170 302 A CA 0.539 52.389 52.037 -0.312 0.000 0.656 302 A CB -0.443 18.195 19.000 -0.604 0.000 0.821 302 A HN 0.630 nan 8.150 nan 0.000 0.449 303 Y N 0.359 120.781 120.300 0.204 0.000 2.535 303 Y HA 0.494 5.038 4.550 -0.009 0.000 0.349 303 Y C -0.256 175.859 175.900 0.358 0.000 0.992 303 Y CA -0.681 57.568 58.100 0.248 0.000 1.248 303 Y CB 0.575 39.120 38.460 0.142 0.000 1.124 303 Y HN -0.096 nan 8.280 nan 0.000 0.520 304 V N 3.045 123.177 119.914 0.363 0.000 2.715 304 V HA 0.382 4.495 4.120 -0.012 0.000 0.310 304 V C -0.716 175.283 176.094 -0.158 0.000 1.054 304 V CA -0.980 61.397 62.300 0.128 0.000 0.928 304 V CB 2.157 34.004 31.823 0.040 0.000 1.007 304 V HN 0.715 nan 8.190 nan 0.000 0.437 305 N N 2.786 121.209 118.700 -0.462 0.000 2.577 305 N HA 0.521 5.253 4.740 -0.012 0.000 0.275 305 N C -1.603 173.843 175.510 -0.106 0.000 1.091 305 N CA -0.203 52.494 53.050 -0.587 0.000 0.843 305 N CB 1.787 39.340 38.487 -1.555 0.000 1.295 305 N HN 0.479 nan 8.380 nan 0.000 0.530 306 V N 2.117 122.050 119.914 0.031 0.000 2.823 306 V HA 1.028 5.141 4.120 -0.012 0.000 0.312 306 V C -0.104 175.904 176.094 -0.143 0.000 1.072 306 V CA -0.015 62.288 62.300 0.006 0.000 0.937 306 V CB 1.517 33.289 31.823 -0.084 0.000 1.013 306 V HN 0.793 nan 8.190 nan 0.000 0.430 307 G N 3.813 112.313 108.800 -0.500 0.000 2.579 307 G HA2 0.507 4.460 3.960 -0.012 0.000 0.292 307 G HA3 0.507 4.460 3.960 -0.012 0.000 0.292 307 G C -1.815 172.712 174.900 -0.621 0.000 1.484 307 G CA -0.208 44.362 45.100 -0.884 0.000 0.813 307 G HN 0.944 nan 8.290 nan 0.000 0.515 308 D N 0.129 120.293 120.400 -0.394 0.000 2.388 308 D HA 0.364 4.997 4.640 -0.012 0.000 0.254 308 D C 1.760 177.963 176.300 -0.162 0.000 1.111 308 D CA -0.904 52.964 54.000 -0.219 0.000 0.993 308 D CB 0.660 41.391 40.800 -0.115 0.000 1.118 308 D HN 0.176 nan 8.370 nan 0.000 0.502 309 M N -0.144 119.378 119.600 -0.130 0.000 2.195 309 M HA -0.092 4.381 4.480 -0.012 0.000 0.260 309 M C 1.728 178.077 176.300 0.081 0.000 1.066 309 M CA 1.189 56.462 55.300 -0.045 0.000 1.089 309 M CB -0.997 31.489 32.600 -0.190 0.000 1.377 309 M HN 0.516 nan 8.290 nan 0.000 0.411 310 F N 1.290 121.163 119.950 -0.128 0.000 2.259 310 F HA -0.167 4.352 4.527 -0.013 0.000 0.298 310 F C 2.378 178.301 175.800 0.205 0.000 1.088 310 F CA 1.389 59.400 58.000 0.018 0.000 1.358 310 F CB -0.112 38.793 39.000 -0.159 0.000 1.040 310 F HN 0.249 nan 8.300 nan 0.000 0.505 311 Q N -0.520 119.386 119.800 0.177 0.000 2.119 311 Q HA -0.176 4.157 4.340 -0.012 0.000 0.201 311 Q C 2.138 178.290 176.000 0.253 0.000 0.972 311 Q CA 1.372 57.264 55.803 0.150 0.000 0.847 311 Q CB -0.445 28.276 28.738 -0.029 0.000 0.903 311 Q HN 0.409 nan 8.270 nan 0.000 0.433 312 L N 0.732 122.109 121.223 0.256 0.000 2.083 312 L HA -0.159 4.173 4.340 -0.012 0.000 0.209 312 L C 1.881 178.986 176.870 0.391 0.000 1.083 312 L CA 1.702 56.803 54.840 0.435 0.000 0.752 312 L CB -0.679 41.608 42.059 0.381 0.000 0.899 312 L HN 0.436 nan 8.230 nan 0.000 0.433 313 W N 0.914 122.270 121.300 0.093 0.000 2.378 313 W HA -0.212 4.440 4.660 -0.013 0.000 0.313 313 W C 2.002 178.480 176.519 -0.069 0.000 1.197 313 W CA 1.878 59.225 57.345 0.004 0.000 1.304 313 W CB -0.259 29.090 29.460 -0.185 0.000 1.148 313 W HN 0.283 nan 8.180 nan 0.000 0.494 314 E N 0.390 120.569 120.200 -0.034 0.000 2.209 314 E HA -0.233 4.110 4.350 -0.012 0.000 0.196 314 E C 2.196 178.767 176.600 -0.048 0.000 0.993 314 E CA 2.014 58.373 56.400 -0.068 0.000 0.819 314 E CB -0.350 29.391 29.700 0.068 0.000 0.745 314 E HN 0.217 nan 8.360 nan 0.000 0.477 315 S N 0.236 115.968 115.700 0.054 0.000 2.561 315 S HA 0.180 4.643 4.470 -0.012 0.000 0.225 315 S C 0.877 175.492 174.600 0.025 0.000 0.977 315 S CA -0.023 58.218 58.200 0.069 0.000 0.926 315 S CB 0.083 63.379 63.200 0.161 0.000 0.769 315 S HN 0.224 nan 8.310 nan 0.000 0.533 316 A N 2.180 124.959 122.820 -0.068 0.000 2.366 316 A HA 0.466 4.779 4.320 -0.012 0.000 0.249 316 A C 0.068 177.548 177.584 -0.174 0.000 1.084 316 A CA -0.341 51.609 52.037 -0.144 0.000 0.794 316 A CB -0.066 18.695 19.000 -0.397 0.000 1.034 316 A HN 0.670 nan 8.150 nan 0.000 0.491 317 D N 0.217 120.534 120.400 -0.139 0.000 2.313 317 D HA 0.235 4.868 4.640 -0.012 0.000 0.247 317 D C 0.583 176.784 176.300 -0.165 0.000 1.094 317 D CA -0.371 53.556 54.000 -0.120 0.000 0.925 317 D CB 0.523 41.280 40.800 -0.073 0.000 1.188 317 D HN 0.602 nan 8.370 nan 0.000 0.430 318 E N 0.537 120.661 120.200 -0.127 0.000 2.187 318 E HA -0.302 4.041 4.350 -0.012 0.000 0.199 318 E C 1.902 178.421 176.600 -0.135 0.000 1.004 318 E CA 1.373 57.698 56.400 -0.125 0.000 0.813 318 E CB -0.138 29.516 29.700 -0.077 0.000 0.736 318 E HN 0.648 nan 8.360 nan 0.000 0.468 319 A N 0.583 123.331 122.820 -0.119 0.000 1.898 319 A HA -0.164 4.149 4.320 -0.012 0.000 0.216 319 A C 2.370 179.854 177.584 -0.168 0.000 1.181 319 A CA 1.756 53.722 52.037 -0.117 0.000 0.620 319 A CB -0.738 18.211 19.000 -0.085 0.000 0.819 319 A HN 0.164 nan 8.150 nan 0.000 0.442 320 T N -0.125 114.307 114.554 -0.203 0.000 2.652 320 T HA -0.149 4.194 4.350 -0.012 0.000 0.267 320 T C 2.011 176.473 174.700 -0.397 0.000 1.039 320 T CA 1.895 63.820 62.100 -0.292 0.000 1.153 320 T CB -0.199 68.489 68.868 -0.300 0.000 0.863 320 T HN 0.517 nan 8.240 nan 0.000 0.428 321 K N 0.717 120.860 120.400 -0.428 0.000 2.057 321 K HA -0.033 4.280 4.320 -0.012 0.000 0.207 321 K C 2.421 178.865 176.600 -0.260 0.000 1.049 321 K CA 1.151 57.154 56.287 -0.475 0.000 0.931 321 K CB -0.068 32.118 32.500 -0.524 0.000 0.714 321 K HN 0.216 nan 8.250 nan 0.000 0.440 322 K N 0.660 120.942 120.400 -0.195 0.000 2.160 322 K HA -0.225 4.088 4.320 -0.012 0.000 0.206 322 K C 2.049 178.553 176.600 -0.161 0.000 1.047 322 K CA 1.475 57.681 56.287 -0.136 0.000 0.930 322 K CB 0.003 32.438 32.500 -0.108 0.000 0.720 322 K HN 0.227 nan 8.250 nan 0.000 0.450 323 E N 0.675 120.746 120.200 -0.214 0.000 2.072 323 E HA -0.108 4.234 4.350 -0.012 0.000 0.190 323 E C 1.884 178.306 176.600 -0.297 0.000 0.982 323 E CA 0.607 56.864 56.400 -0.238 0.000 0.803 323 E CB 0.122 29.669 29.700 -0.255 0.000 0.755 323 E HN 0.185 nan 8.360 nan 0.000 0.453 324 L N 0.416 121.424 121.223 -0.358 0.000 2.141 324 L HA -0.165 4.168 4.340 -0.012 0.000 0.209 324 L C 2.296 179.010 176.870 -0.260 0.000 1.094 324 L CA 0.267 54.883 54.840 -0.373 0.000 0.763 324 L CB -0.233 41.604 42.059 -0.369 0.000 0.908 324 L HN 0.194 nan 8.230 nan 0.000 0.437 325 L N -0.123 120.998 121.223 -0.170 0.000 2.083 325 L HA -0.198 4.134 4.340 -0.012 0.000 0.209 325 L C 2.419 179.213 176.870 -0.127 0.000 1.083 325 L CA 1.755 56.526 54.840 -0.115 0.000 0.752 325 L CB -0.584 41.447 42.059 -0.047 0.000 0.899 325 L HN 0.140 nan 8.230 nan 0.000 0.433 326 K N -1.482 118.824 120.400 -0.158 0.000 2.296 326 K HA -0.009 4.303 4.320 -0.012 0.000 0.200 326 K C 2.004 178.478 176.600 -0.209 0.000 1.048 326 K CA 0.389 56.587 56.287 -0.148 0.000 0.966 326 K CB 0.057 32.478 32.500 -0.132 0.000 0.754 326 K HN 0.083 nan 8.250 nan 0.000 0.466 327 V N 1.947 121.669 119.914 -0.322 0.000 2.282 327 V HA -0.257 3.856 4.120 -0.012 0.000 0.249 327 V C 0.964 176.818 176.094 -0.399 0.000 1.057 327 V CA 1.809 63.832 62.300 -0.463 0.000 1.032 327 V CB -0.539 30.758 31.823 -0.876 0.000 0.645 327 V HN 0.521 nan 8.190 nan 0.000 0.447 328 E N -1.196 118.805 120.200 -0.331 0.000 2.412 328 E HA 0.418 4.761 4.350 -0.012 0.000 0.279 328 E C -3.210 173.325 176.600 -0.108 0.000 0.984 328 E CA -2.247 54.026 56.400 -0.212 0.000 0.788 328 E CB 1.587 31.175 29.700 -0.186 0.000 1.277 328 E HN -0.005 nan 8.360 nan 0.000 0.455 329 P HA 0.136 nan 4.420 nan 0.000 0.267 329 P C -1.502 175.828 177.300 0.049 0.000 1.209 329 P CA 0.233 63.304 63.100 -0.047 0.000 0.763 329 P CB -0.019 31.573 31.700 -0.179 0.000 0.816 330 F N 2.795 122.706 119.950 -0.065 0.000 2.561 330 F HA 0.462 4.981 4.527 -0.013 0.000 0.313 330 F C -0.846 174.933 175.800 -0.035 0.000 1.126 330 F CA -0.599 57.356 58.000 -0.074 0.000 0.918 330 F CB 2.144 41.075 39.000 -0.115 0.000 1.199 330 F HN 0.167 nan 8.300 nan 0.000 0.444 331 D N 4.102 123.986 120.400 -0.859 0.000 3.407 331 D HA 0.194 4.827 4.640 -0.012 0.000 0.291 331 D C -1.347 174.518 176.300 -0.724 0.000 1.309 331 D CA 0.088 53.728 54.000 -0.600 0.000 0.747 331 D CB 0.252 40.931 40.800 -0.202 0.000 1.343 331 D HN 0.669 nan 8.370 nan 0.000 0.631 332 E N 0.958 120.446 120.200 -1.185 0.000 4.129 332 E HA 0.130 4.473 4.350 -0.012 0.000 0.222 332 E C 0.785 177.272 176.600 -0.189 0.000 1.179 332 E CA -0.244 55.833 56.400 -0.539 0.000 1.334 332 E CB 1.172 30.624 29.700 -0.414 0.000 1.202 332 E HN 0.157 nan 8.360 nan 0.000 0.428 333 L N 0.846 122.012 121.223 -0.096 0.000 2.056 333 L HA -0.107 4.225 4.340 -0.012 0.000 0.207 333 L C 1.788 178.612 176.870 -0.077 0.000 1.078 333 L CA 2.029 56.794 54.840 -0.126 0.000 0.749 333 L CB 0.025 41.722 42.059 -0.603 0.000 0.901 333 L HN 0.215 nan 8.230 nan 0.000 0.433 334 E N -0.268 120.049 120.200 0.195 0.000 2.086 334 E HA -0.254 4.089 4.350 -0.012 0.000 0.200 334 E C 2.065 178.834 176.600 0.282 0.000 1.012 334 E CA 2.012 58.613 56.400 0.334 0.000 0.812 334 E CB -0.151 29.807 29.700 0.429 0.000 0.743 334 E HN 0.588 nan 8.360 nan 0.000 0.453 335 E N -0.187 120.169 120.200 0.259 0.000 2.015 335 E HA -0.189 4.154 4.350 -0.012 0.000 0.191 335 E C 2.106 178.884 176.600 0.297 0.000 0.991 335 E CA 0.890 57.471 56.400 0.301 0.000 0.802 335 E CB -0.492 29.374 29.700 0.276 0.000 0.759 335 E HN 0.236 nan 8.360 nan 0.000 0.447 336 F N 2.323 122.355 119.950 0.135 0.000 2.147 336 F HA -0.280 4.241 4.527 -0.011 0.000 0.301 336 F C 2.333 178.173 175.800 0.068 0.000 1.084 336 F CA 1.731 59.801 58.000 0.117 0.000 1.268 336 F CB -0.159 38.879 39.000 0.063 0.000 1.009 336 F HN 0.085 nan 8.300 nan 0.000 0.486 337 H N 0.107 119.168 119.070 -0.016 0.000 2.299 337 H HA -0.093 4.456 4.556 -0.012 0.000 0.302 337 H C 2.445 177.596 175.328 -0.295 0.000 1.078 337 H CA 1.983 57.846 56.048 -0.307 0.000 1.323 337 H CB -0.877 28.796 29.762 -0.148 0.000 1.381 337 H HN 0.288 nan 8.280 nan 0.000 0.498 338 L N -0.395 120.857 121.223 0.047 0.000 1.955 338 L HA -0.205 4.128 4.340 -0.012 0.000 0.213 338 L C 2.529 179.107 176.870 -0.487 0.000 1.072 338 L CA 1.657 56.416 54.840 -0.135 0.000 0.755 338 L CB -0.864 41.128 42.059 -0.112 0.000 0.888 338 L HN 0.129 nan 8.230 nan 0.000 0.432 339 F N 0.650 120.206 119.950 -0.657 0.000 2.045 339 F HA -0.371 4.150 4.527 -0.010 0.000 0.297 339 F C 2.560 178.107 175.800 -0.422 0.000 1.114 339 F CA 1.894 59.529 58.000 -0.610 0.000 1.207 339 F CB -0.860 37.783 39.000 -0.595 0.000 0.964 339 F HN 0.089 nan 8.300 nan 0.000 0.486 340 C N 0.339 119.196 119.300 -0.738 0.000 2.411 340 C HA -0.200 4.253 4.460 -0.012 0.000 0.279 340 C C 2.519 177.177 174.990 -0.553 0.000 1.288 340 C CA 1.181 59.714 59.018 -0.809 0.000 1.764 340 C CB -1.705 25.679 27.740 -0.593 0.000 1.974 340 C HN 0.542 nan 8.230 nan 0.000 0.498 341 H N -1.192 117.692 119.070 -0.310 0.000 2.556 341 H HA 0.046 4.595 4.556 -0.011 0.000 0.268 341 H C 1.482 176.568 175.328 -0.403 0.000 0.996 341 H CA 0.861 56.728 56.048 -0.302 0.000 1.157 341 H CB -0.319 29.269 29.762 -0.290 0.000 1.355 341 H HN 0.695 nan 8.280 nan 0.000 0.597 342 H N -1.380 117.535 119.070 -0.259 0.000 2.755 342 H HA 0.085 4.635 4.556 -0.011 0.000 0.273 342 H C -0.438 174.765 175.328 -0.208 0.000 1.055 342 H CA 0.097 56.037 56.048 -0.181 0.000 1.191 342 H CB 0.867 30.549 29.762 -0.133 0.000 1.536 342 H HN 0.163 nan 8.280 nan 0.000 0.529 343 Y N 0.638 120.724 120.300 -0.356 0.000 2.361 343 Y HA 0.305 4.848 4.550 -0.010 0.000 0.337 343 Y C -0.197 175.551 175.900 -0.253 0.000 0.965 343 Y CA -0.747 57.167 58.100 -0.310 0.000 1.091 343 Y CB 2.101 40.294 38.460 -0.445 0.000 1.182 343 Y HN -0.202 nan 8.280 nan 0.000 0.450 344 V N 5.680 125.539 119.914 -0.092 0.000 2.630 344 V HA 0.593 4.706 4.120 -0.012 0.000 0.305 344 V C -1.338 174.720 176.094 -0.060 0.000 1.046 344 V CA -0.843 61.395 62.300 -0.103 0.000 0.934 344 V CB 1.754 33.507 31.823 -0.115 0.000 1.003 344 V HN 0.609 nan 8.190 nan 0.000 0.451 345 L N 7.492 128.670 121.223 -0.075 0.000 2.318 345 L HA 0.605 4.938 4.340 -0.012 0.000 0.277 345 L C -0.666 176.204 176.870 0.000 0.000 1.008 345 L CA 0.065 54.902 54.840 -0.005 0.000 0.846 345 L CB 0.846 42.951 42.059 0.077 0.000 1.220 345 L HN 0.811 nan 8.230 nan 0.000 0.423 346 C N 5.466 124.741 119.300 -0.042 0.000 2.293 346 C HA 0.528 4.981 4.460 -0.012 0.000 0.323 346 C C -0.683 174.224 174.990 -0.138 0.000 1.240 346 C CA -0.525 58.417 59.018 -0.127 0.000 1.497 346 C CB -0.283 27.304 27.740 -0.254 0.000 2.171 346 C HN 0.851 nan 8.230 nan 0.000 0.465 347 H N 4.361 123.333 119.070 -0.164 0.000 2.623 347 H HA 0.678 5.226 4.556 -0.013 0.000 0.299 347 H C -0.194 175.076 175.328 -0.097 0.000 1.052 347 H CA 0.287 56.279 56.048 -0.094 0.000 1.231 347 H CB 1.162 30.941 29.762 0.028 0.000 1.389 347 H HN 0.911 nan 8.280 nan 0.000 0.469 348 A N 3.647 126.546 122.820 0.131 0.000 2.330 348 A HA 0.687 5.000 4.320 -0.012 0.000 0.329 348 A C -0.200 177.581 177.584 0.328 0.000 1.135 348 A CA -0.328 51.762 52.037 0.089 0.000 0.817 348 A CB 1.517 20.330 19.000 -0.313 0.000 1.269 348 A HN 0.694 nan 8.150 nan 0.000 0.469 349 T N -0.833 114.023 114.554 0.503 0.000 2.843 349 T HA 0.475 4.818 4.350 -0.012 0.000 0.302 349 T C -0.943 174.139 174.700 0.636 0.000 1.232 349 T CA -0.318 62.087 62.100 0.508 0.000 1.009 349 T CB 1.274 70.126 68.868 -0.027 0.000 1.254 349 T HN 0.939 nan 8.240 nan 0.000 0.504 350 N N 1.274 120.246 118.700 0.453 0.000 2.401 350 N HA 0.233 4.965 4.740 -0.012 0.000 0.264 350 N C -0.848 174.918 175.510 0.427 0.000 1.238 350 N CA -0.564 52.620 53.050 0.225 0.000 0.889 350 N CB -0.476 37.931 38.487 -0.133 0.000 1.196 350 N HN 0.786 nan 8.380 nan 0.000 0.511 351 Y N -2.656 117.833 120.300 0.315 0.000 2.313 351 Y HA 0.447 4.989 4.550 -0.012 0.000 0.320 351 Y C 0.586 176.405 175.900 -0.135 0.000 1.171 351 Y CA -1.100 57.098 58.100 0.163 0.000 1.093 351 Y CB 0.750 39.229 38.460 0.031 0.000 1.224 351 Y HN -0.252 nan 8.280 nan 0.000 0.421 352 K N 1.672 121.874 120.400 -0.331 0.000 2.189 352 K HA -0.249 4.063 4.320 -0.012 0.000 0.207 352 K C 0.789 177.113 176.600 -0.459 0.000 1.046 352 K CA 2.509 58.355 56.287 -0.735 0.000 0.928 352 K CB 0.140 32.444 32.500 -0.327 0.000 0.720 352 K HN 0.846 nan 8.250 nan 0.000 0.458 353 E N -0.198 119.895 120.200 -0.178 0.000 2.204 353 E HA -0.122 4.221 4.350 -0.012 0.000 0.195 353 E C 0.404 176.892 176.600 -0.187 0.000 0.990 353 E CA 0.539 56.892 56.400 -0.078 0.000 0.821 353 E CB -0.158 29.634 29.700 0.154 0.000 0.750 353 E HN 0.178 nan 8.360 nan 0.000 0.477 354 F N 0.740 120.335 119.950 -0.592 0.000 2.484 354 F HA 0.324 4.843 4.527 -0.013 0.000 0.360 354 F C -0.003 175.421 175.800 -0.627 0.000 1.101 354 F CA -0.767 56.878 58.000 -0.592 0.000 1.251 354 F CB 0.464 38.975 39.000 -0.816 0.000 1.132 354 F HN -0.133 nan 8.300 nan 0.000 0.570 355 A N 6.538 128.615 122.820 -1.237 0.000 2.318 355 A HA 0.543 4.855 4.320 -0.012 0.000 0.324 355 A C -1.218 175.740 177.584 -1.043 0.000 1.170 355 A CA -0.627 50.866 52.037 -0.906 0.000 0.810 355 A CB 0.150 18.836 19.000 -0.524 0.000 1.198 355 A HN 0.718 nan 8.150 nan 0.000 0.484 356 F N 2.977 122.705 119.950 -0.370 0.000 2.567 356 F HA 0.188 4.708 4.527 -0.012 0.000 0.352 356 F C 1.802 177.524 175.800 -0.131 0.000 1.229 356 F CA 0.082 57.956 58.000 -0.211 0.000 1.228 356 F CB 0.328 39.276 39.000 -0.087 0.000 1.568 356 F HN 0.718 nan 8.300 nan 0.000 0.634 357 T N -1.556 113.007 114.554 0.015 0.000 2.663 357 T HA -0.112 4.230 4.350 -0.012 0.000 0.325 357 T C 1.267 176.030 174.700 0.105 0.000 1.059 357 T CA -0.378 61.754 62.100 0.055 0.000 1.039 357 T CB 0.866 69.786 68.868 0.087 0.000 0.996 357 T HN 0.476 nan 8.240 nan 0.000 0.539 358 Q N 1.017 120.843 119.800 0.044 0.000 2.167 358 Q HA 0.098 4.431 4.340 -0.012 0.000 0.202 358 Q C 2.416 178.381 176.000 -0.059 0.000 0.970 358 Q CA 2.183 57.988 55.803 0.002 0.000 0.855 358 Q CB -1.184 27.549 28.738 -0.008 0.000 0.911 358 Q HN 0.972 nan 8.270 nan 0.000 0.438 359 G N -1.483 107.250 108.800 -0.110 0.000 2.470 359 G HA2 -0.196 3.757 3.960 -0.012 0.000 0.220 359 G HA3 -0.196 3.757 3.960 -0.012 0.000 0.220 359 G C 0.685 175.211 174.900 -0.623 0.000 1.121 359 G CA 0.818 45.690 45.100 -0.380 0.000 0.766 359 G HN 0.416 nan 8.290 nan 0.000 0.553 360 F N -0.748 119.134 119.950 -0.115 0.000 2.746 360 F HA 0.452 4.971 4.527 -0.013 0.000 0.313 360 F C 0.976 176.530 175.800 -0.410 0.000 1.095 360 F CA -0.739 57.130 58.000 -0.219 0.000 1.224 360 F CB 0.353 39.305 39.000 -0.079 0.000 1.060 360 F HN -0.113 nan 8.300 nan 0.000 0.584 361 L N 1.389 122.544 121.223 -0.113 0.000 2.456 361 L HA 0.153 4.486 4.340 -0.012 0.000 0.272 361 L C -0.697 176.015 176.870 -0.264 0.000 1.189 361 L CA -0.067 54.677 54.840 -0.160 0.000 0.846 361 L CB 0.541 42.595 42.059 -0.008 0.000 1.111 361 L HN -0.107 nan 8.230 nan 0.000 0.475 362 F N 0.505 120.443 119.950 -0.020 0.000 2.432 362 F HA 0.312 4.831 4.527 -0.012 0.000 0.329 362 F C 0.747 176.544 175.800 -0.005 0.000 1.076 362 F CA -0.906 57.089 58.000 -0.009 0.000 1.018 362 F CB 1.077 40.059 39.000 -0.029 0.000 1.201 362 F HN 0.487 nan 8.300 nan 0.000 0.489 363 D N 1.019 121.563 120.400 0.240 0.000 2.428 363 D HA 0.556 5.188 4.640 -0.012 0.000 0.221 363 D C 0.544 176.900 176.300 0.093 0.000 1.123 363 D CA -0.613 53.465 54.000 0.130 0.000 0.869 363 D CB 0.200 41.064 40.800 0.107 0.000 1.032 363 D HN 0.914 nan 8.370 nan 0.000 0.506 364 R N 1.180 121.721 120.500 0.069 0.000 2.598 364 R HA 0.379 4.712 4.340 -0.012 0.000 0.266 364 R C 1.072 177.383 176.300 0.018 0.000 0.977 364 R CA 0.638 56.759 56.100 0.035 0.000 1.097 364 R CB -0.943 29.374 30.300 0.029 0.000 0.911 364 R HN 1.229 nan 8.270 nan 0.000 0.419 365 S N -0.466 115.231 115.700 -0.006 0.000 2.548 365 S HA 0.579 5.042 4.470 -0.012 0.000 0.277 365 S C 0.907 175.494 174.600 -0.022 0.000 1.315 365 S CA -0.170 58.018 58.200 -0.021 0.000 1.050 365 S CB 0.780 63.950 63.200 -0.049 0.000 0.918 365 S HN 1.689 nan 8.310 nan 0.000 0.497 366 I N 0.957 121.513 120.570 -0.024 0.000 2.416 366 I HA 0.714 4.876 4.170 -0.012 0.000 0.288 366 I C 1.033 177.126 176.117 -0.041 0.000 1.051 366 I CA -0.691 60.593 61.300 -0.025 0.000 1.375 366 I CB -1.181 36.806 38.000 -0.020 0.000 1.407 366 I HN 1.176 nan 8.210 nan 0.000 0.516 367 S N 3.868 119.547 115.700 -0.036 0.000 2.554 367 S HA 0.488 4.951 4.470 -0.012 0.000 0.290 367 S C 0.629 175.198 174.600 -0.051 0.000 1.309 367 S CA 0.508 58.682 58.200 -0.043 0.000 1.047 367 S CB -0.205 62.975 63.200 -0.033 0.000 0.828 367 S HN 2.078 nan 8.310 nan 0.000 0.509 368 E N -0.170 119.995 120.200 -0.059 0.000 2.197 368 E HA 0.620 4.962 4.350 -0.012 0.000 0.281 368 E C -0.060 176.517 176.600 -0.039 0.000 0.995 368 E CA -0.254 56.109 56.400 -0.061 0.000 0.808 368 E CB 0.552 30.198 29.700 -0.091 0.000 1.093 368 E HN 1.913 nan 8.360 nan 0.000 0.394 369 I N 1.118 121.679 120.570 -0.015 0.000 2.363 369 I HA 0.603 4.765 4.170 -0.012 0.000 0.292 369 I C 0.716 176.839 176.117 0.010 0.000 1.075 369 I CA -0.118 61.184 61.300 0.003 0.000 1.333 369 I CB -0.581 37.433 38.000 0.023 0.000 1.415 369 I HN 0.984 nan 8.210 nan 0.000 0.502 370 N N 3.737 122.432 118.700 -0.008 0.000 2.497 370 N HA 0.803 5.536 4.740 -0.012 0.000 0.268 370 N C -0.325 175.185 175.510 0.000 0.000 1.171 370 N CA 0.476 53.518 53.050 -0.013 0.000 0.948 370 N CB 0.797 39.269 38.487 -0.024 0.000 1.069 370 N HN 2.163 nan 8.380 nan 0.000 0.460 371 L N 0.482 121.703 121.223 -0.003 0.000 2.334 371 L HA 0.871 5.203 4.340 -0.012 0.000 0.270 371 L C 1.075 177.946 176.870 0.003 0.000 1.018 371 L CA -1.023 53.821 54.840 0.007 0.000 0.811 371 L CB 0.609 42.668 42.059 0.000 0.000 1.271 371 L HN 0.765 nan 8.230 nan 0.000 0.443 372 T N 1.734 116.295 114.554 0.011 0.000 2.902 372 T HA 0.372 4.715 4.350 -0.012 0.000 0.301 372 T C 0.617 175.323 174.700 0.010 0.000 1.012 372 T CA 0.003 62.109 62.100 0.010 0.000 1.151 372 T CB 0.439 69.317 68.868 0.018 0.000 0.946 372 T HN 0.694 nan 8.240 nan 0.000 0.542 373 V N 4.339 124.255 119.914 0.004 0.000 2.763 373 V HA 0.010 4.123 4.120 -0.012 0.000 0.306 373 V C 0.982 177.087 176.094 0.018 0.000 1.059 373 V CA -0.056 62.247 62.300 0.006 0.000 1.138 373 V CB 0.703 32.525 31.823 -0.003 0.000 0.940 373 V HN 0.865 nan 8.190 nan 0.000 0.489 374 D N 2.952 123.371 120.400 0.031 0.000 2.264 374 D HA 0.154 4.787 4.640 -0.012 0.000 0.249 374 D C 0.516 176.832 176.300 0.026 0.000 1.070 374 D CA -0.425 53.605 54.000 0.049 0.000 0.912 374 D CB 1.455 42.314 40.800 0.098 0.000 1.193 374 D HN 0.615 nan 8.370 nan 0.000 0.427 375 E N 1.681 121.885 120.200 0.007 0.000 2.431 375 E HA -0.013 4.330 4.350 -0.012 0.000 0.200 375 E C 0.215 176.761 176.600 -0.091 0.000 0.995 375 E CA 0.297 56.679 56.400 -0.030 0.000 0.915 375 E CB 0.607 30.291 29.700 -0.028 0.000 0.930 375 E HN 0.469 nan 8.360 nan 0.000 0.496 376 D N -0.493 119.816 120.400 -0.152 0.000 2.379 376 D HA 0.057 4.690 4.640 -0.012 0.000 0.218 376 D C 0.120 176.015 176.300 -0.675 0.000 1.006 376 D CA 0.635 54.360 54.000 -0.458 0.000 0.893 376 D CB 0.344 40.758 40.800 -0.644 0.000 1.019 376 D HN 0.101 nan 8.370 nan 0.000 0.503 377 Y N 0.416 120.720 120.300 0.007 0.000 2.570 377 Y HA 0.454 4.997 4.550 -0.013 0.000 0.345 377 Y C -0.089 175.810 175.900 -0.002 0.000 1.014 377 Y CA -1.203 56.899 58.100 0.003 0.000 1.063 377 Y CB 1.667 40.128 38.460 0.003 0.000 1.272 377 Y HN -0.281 nan 8.280 nan 0.000 0.477 378 Q N 0.961 120.856 119.800 0.159 0.000 2.377 378 Q HA 0.542 4.875 4.340 -0.012 0.000 0.279 378 Q C -2.073 173.957 176.000 0.051 0.000 1.049 378 Q CA -1.115 54.735 55.803 0.077 0.000 0.825 378 Q CB 2.063 30.829 28.738 0.046 0.000 1.401 378 Q HN 0.429 nan 8.270 nan 0.000 0.404 379 L N 2.537 123.776 121.223 0.028 0.000 2.417 379 L HA 0.489 4.822 4.340 -0.012 0.000 0.268 379 L C 0.018 176.886 176.870 -0.003 0.000 1.158 379 L CA 0.086 54.928 54.840 0.003 0.000 0.819 379 L CB 0.716 42.779 42.059 0.007 0.000 1.112 379 L HN 0.806 nan 8.230 nan 0.000 0.458 380 L N 1.237 122.440 121.223 -0.033 0.000 2.218 380 L HA 0.497 4.830 4.340 -0.012 0.000 0.243 380 L C -0.500 176.328 176.870 -0.069 0.000 1.132 380 L CA -0.863 53.950 54.840 -0.045 0.000 1.052 380 L CB 1.910 43.925 42.059 -0.074 0.000 1.599 380 L HN 0.503 nan 8.230 nan 0.000 0.468 381 E N -0.281 119.858 120.200 -0.102 0.000 2.199 381 E HA 0.391 4.734 4.350 -0.012 0.000 0.269 381 E C -1.494 175.016 176.600 -0.151 0.000 0.899 381 E CA -0.448 55.870 56.400 -0.137 0.000 0.772 381 E CB 2.552 32.139 29.700 -0.188 0.000 1.155 381 E HN 0.334 nan 8.360 nan 0.000 0.408 382 C N 3.852 123.085 119.300 -0.111 0.000 3.432 382 C HA 0.084 4.536 4.460 -0.012 0.000 0.242 382 C C -0.497 174.467 174.990 -0.043 0.000 1.152 382 C CA -0.511 58.469 59.018 -0.062 0.000 1.242 382 C CB -0.798 26.976 27.740 0.056 0.000 1.802 382 C HN 0.731 nan 8.230 nan 0.000 0.577 383 E N 1.458 121.608 120.200 -0.084 0.000 3.197 383 E HA -0.145 4.198 4.350 -0.012 0.000 0.251 383 E C 0.149 176.713 176.600 -0.060 0.000 0.912 383 E CA 0.648 57.001 56.400 -0.079 0.000 0.960 383 E CB 0.329 29.983 29.700 -0.076 0.000 0.897 383 E HN 0.607 nan 8.360 nan 0.000 0.550 384 C N 6.863 126.125 119.300 -0.062 0.000 2.816 384 C HA 0.241 4.694 4.460 -0.012 0.000 0.255 384 C C -2.067 172.872 174.990 -0.085 0.000 1.141 384 C CA -1.702 57.271 59.018 -0.076 0.000 1.554 384 C CB 0.066 27.764 27.740 -0.069 0.000 1.778 384 C HN 0.519 nan 8.230 nan 0.000 0.429 385 P HA 0.111 nan 4.420 nan 0.000 0.218 385 P C 0.957 178.199 177.300 -0.097 0.000 1.793 385 P CA 0.165 63.220 63.100 -0.074 0.000 0.941 385 P CB -0.564 31.105 31.700 -0.052 0.000 1.919 386 I N -3.030 117.455 120.570 -0.142 0.000 2.546 386 I HA -0.032 4.131 4.170 -0.012 0.000 0.255 386 I C 0.675 176.684 176.117 -0.179 0.000 1.163 386 I CA 0.547 61.725 61.300 -0.204 0.000 1.457 386 I CB -0.736 37.045 38.000 -0.364 0.000 1.092 386 I HN 0.072 nan 8.210 nan 0.000 0.434 387 N N 2.629 121.247 118.700 -0.136 0.000 2.783 387 N HA -0.175 4.558 4.740 -0.012 0.000 0.247 387 N C -0.791 174.670 175.510 -0.082 0.000 1.089 387 N CA 0.747 53.745 53.050 -0.086 0.000 0.690 387 N CB -0.302 38.151 38.487 -0.057 0.000 0.991 387 N HN 0.756 nan 8.380 nan 0.000 0.552 388 R N -0.889 119.543 120.500 -0.114 0.000 2.663 388 R HA 0.441 4.774 4.340 -0.012 0.000 0.267 388 R C -1.486 174.802 176.300 -0.020 0.000 1.038 388 R CA -1.128 54.942 56.100 -0.051 0.000 0.886 388 R CB 1.305 31.589 30.300 -0.025 0.000 1.249 388 R HN 0.137 nan 8.270 nan 0.000 0.463 389 K N 0.697 121.136 120.400 0.064 0.000 2.385 389 K HA 0.480 4.792 4.320 -0.012 0.000 0.248 389 K C -0.869 175.827 176.600 0.159 0.000 0.955 389 K CA -0.834 55.464 56.287 0.018 0.000 0.816 389 K CB 1.461 33.958 32.500 -0.005 0.000 1.250 389 K HN 0.556 nan 8.250 nan 0.000 0.434 390 F N -0.223 119.757 119.950 0.051 0.000 3.080 390 F HA -0.246 4.274 4.527 -0.012 0.000 0.292 390 F C 0.711 176.466 175.800 -0.074 0.000 0.891 390 F CA 0.715 58.694 58.000 -0.035 0.000 1.086 390 F CB -1.501 37.480 39.000 -0.031 0.000 1.095 390 F HN 0.942 nan 8.300 nan 0.000 0.633 391 G N -0.928 107.920 108.800 0.079 0.000 2.695 391 G HA2 0.566 4.519 3.960 -0.012 0.000 0.213 391 G HA3 0.566 4.519 3.960 -0.012 0.000 0.213 391 G C -1.018 173.543 174.900 -0.565 0.000 1.406 391 G CA 0.307 45.303 45.100 -0.173 0.000 1.049 391 G HN 0.170 nan 8.290 nan 0.000 0.573 392 D N -2.636 117.285 120.400 -0.797 0.000 2.599 392 D HA 0.540 5.172 4.640 -0.012 0.000 0.252 392 D C -1.524 174.487 176.300 -0.482 0.000 1.232 392 D CA -0.234 53.464 54.000 -0.504 0.000 0.819 392 D CB 2.355 43.019 40.800 -0.227 0.000 1.401 392 D HN 0.424 nan 8.370 nan 0.000 0.429 393 V N 1.149 121.012 119.914 -0.085 0.000 3.012 393 V HA 0.690 4.802 4.120 -0.012 0.000 0.307 393 V C -1.908 174.299 176.094 0.188 0.000 1.166 393 V CA -0.359 62.011 62.300 0.117 0.000 0.974 393 V CB 2.266 34.211 31.823 0.203 0.000 1.040 393 V HN 0.636 nan 8.190 nan 0.000 0.428 394 D N 2.207 122.750 120.400 0.239 0.000 2.654 394 D HA 0.428 5.061 4.640 -0.012 0.000 0.231 394 D C -1.463 174.946 176.300 0.181 0.000 1.239 394 D CA -0.123 53.971 54.000 0.158 0.000 0.790 394 D CB 2.725 43.572 40.800 0.077 0.000 1.480 394 D HN 0.410 nan 8.370 nan 0.000 0.442 395 V N 1.230 121.224 119.914 0.133 0.000 2.461 395 V HA 0.638 4.751 4.120 -0.012 0.000 0.275 395 V C 0.393 176.571 176.094 0.139 0.000 1.047 395 V CA -0.374 62.007 62.300 0.134 0.000 0.955 395 V CB 1.059 32.940 31.823 0.095 0.000 0.988 395 V HN 0.653 nan 8.190 nan 0.000 0.471 396 A N 4.312 127.253 122.820 0.201 0.000 2.786 396 A HA 0.698 5.011 4.320 -0.012 0.000 0.346 396 A C 1.029 178.702 177.584 0.149 0.000 1.265 396 A CA 0.310 52.450 52.037 0.173 0.000 0.858 396 A CB 0.022 19.157 19.000 0.225 0.000 1.118 396 A HN 1.634 nan 8.150 nan 0.000 0.482 397 G N 2.102 110.960 108.800 0.097 0.000 5.356 397 G HA2 -0.349 3.603 3.960 -0.012 0.000 0.309 397 G HA3 -0.349 3.603 3.960 -0.012 0.000 0.309 397 G C 0.795 175.738 174.900 0.072 0.000 1.451 397 G CA 0.795 45.941 45.100 0.077 0.000 0.978 397 G HN 0.641 nan 8.290 nan 0.000 0.771 398 N N 1.552 120.297 118.700 0.075 0.000 2.297 398 N HA 0.212 4.944 4.740 -0.012 0.000 0.208 398 N C -0.274 175.252 175.510 0.027 0.000 1.176 398 N CA 0.618 53.698 53.050 0.050 0.000 0.882 398 N CB 0.444 38.957 38.487 0.044 0.000 1.134 398 N HN 0.535 nan 8.380 nan 0.000 0.489 399 D N 0.707 121.136 120.400 0.047 0.000 2.283 399 D HA 0.276 4.909 4.640 -0.012 0.000 0.248 399 D C 0.029 176.256 176.300 -0.121 0.000 1.072 399 D CA -0.082 53.872 54.000 -0.077 0.000 0.929 399 D CB 2.245 43.021 40.800 -0.039 0.000 1.182 399 D HN -0.275 nan 8.370 nan 0.000 0.433 400 V N 1.583 121.275 119.914 -0.369 0.000 2.540 400 V HA 0.443 4.556 4.120 -0.012 0.000 0.302 400 V C -0.761 175.068 176.094 -0.443 0.000 1.035 400 V CA -0.771 61.400 62.300 -0.215 0.000 0.873 400 V CB 1.120 32.876 31.823 -0.113 0.000 0.992 400 V HN 0.336 nan 8.190 nan 0.000 0.428 401 F N 3.716 123.753 119.950 0.144 0.000 2.507 401 F HA 0.531 5.051 4.527 -0.012 0.000 0.328 401 F C -0.541 175.410 175.800 0.251 0.000 1.136 401 F CA -0.630 57.485 58.000 0.192 0.000 0.930 401 F CB 1.529 40.672 39.000 0.238 0.000 1.166 401 F HN 0.457 nan 8.300 nan 0.000 0.436 402 Y N 4.874 125.292 120.300 0.198 0.000 2.361 402 Y HA 0.701 5.244 4.550 -0.012 0.000 0.332 402 Y C -0.598 175.282 175.900 -0.033 0.000 1.101 402 Y CA -0.908 57.250 58.100 0.096 0.000 1.137 402 Y CB 1.300 39.777 38.460 0.029 0.000 1.207 402 Y HN 0.549 nan 8.280 nan 0.000 0.463 403 M N 5.508 124.828 119.600 -0.465 0.000 2.324 403 M HA 0.495 4.968 4.480 -0.012 0.000 0.288 403 M C -0.251 175.897 176.300 -0.253 0.000 1.097 403 M CA 0.302 55.316 55.300 -0.477 0.000 0.928 403 M CB 1.250 33.056 32.600 -1.323 0.000 1.648 403 M HN 0.938 nan 8.290 nan 0.000 0.460 404 G N 2.966 111.688 108.800 -0.130 0.000 2.698 404 G HA2 0.281 4.234 3.960 -0.012 0.000 0.233 404 G HA3 0.281 4.234 3.960 -0.012 0.000 0.233 404 G C 0.079 175.093 174.900 0.189 0.000 1.352 404 G CA 0.024 45.084 45.100 -0.067 0.000 0.879 404 G HN 2.242 nan 8.290 nan 0.000 0.567 405 G N -2.506 106.430 108.800 0.227 0.000 2.498 405 G HA2 0.508 4.461 3.960 -0.012 0.000 0.651 405 G HA3 0.508 4.461 3.960 -0.012 0.000 0.651 405 G C 0.037 175.021 174.900 0.140 0.000 1.284 405 G CA 0.742 45.984 45.100 0.238 0.000 0.950 405 G HN 2.825 nan 8.290 nan 0.000 0.511 406 S N -1.369 114.413 115.700 0.136 0.000 2.578 406 S HA 0.749 5.212 4.470 -0.012 0.000 0.301 406 S C 0.356 174.987 174.600 0.051 0.000 1.091 406 S CA 0.146 58.390 58.200 0.072 0.000 1.032 406 S CB 1.731 64.950 63.200 0.032 0.000 1.064 406 S HN 1.821 nan 8.310 nan 0.000 0.508 407 N N -0.430 118.285 118.700 0.024 0.000 2.466 407 N HA 0.293 5.026 4.740 -0.012 0.000 0.272 407 N C -2.323 173.177 175.510 -0.017 0.000 1.455 407 N CA -1.109 51.950 53.050 0.015 0.000 0.875 407 N CB 0.316 38.830 38.487 0.046 0.000 1.372 407 N HN 0.408 nan 8.380 nan 0.000 0.492 408 P HA 0.133 nan 4.420 nan 0.000 0.257 408 P C -0.935 176.141 177.300 -0.373 0.000 1.281 408 P CA 0.247 63.172 63.100 -0.291 0.000 0.826 408 P CB -0.229 31.222 31.700 -0.416 0.000 1.237 409 Y N 0.179 120.475 120.300 -0.006 0.000 2.334 409 Y HA 0.361 4.904 4.550 -0.012 0.000 0.328 409 Y C 1.311 177.198 175.900 -0.021 0.000 1.130 409 Y CA -1.065 57.023 58.100 -0.020 0.000 1.163 409 Y CB 0.867 39.311 38.460 -0.027 0.000 1.207 409 Y HN -0.333 nan 8.280 nan 0.000 0.471 410 R N 1.840 122.402 120.500 0.104 0.000 2.537 410 R HA 0.389 4.722 4.340 -0.012 0.000 0.280 410 R C -0.562 175.742 176.300 0.008 0.000 1.058 410 R CA -0.328 55.790 56.100 0.030 0.000 1.057 410 R CB 0.306 30.594 30.300 -0.020 0.000 0.973 410 R HN 0.576 nan 8.270 nan 0.000 0.438 411 V N -0.478 119.426 119.914 -0.017 0.000 3.102 411 V HA 0.425 4.538 4.120 -0.012 0.000 0.312 411 V C -0.182 175.828 176.094 -0.139 0.000 1.135 411 V CA -1.049 61.218 62.300 -0.055 0.000 1.022 411 V CB 2.267 34.084 31.823 -0.011 0.000 1.056 411 V HN 0.910 nan 8.190 nan 0.000 0.436 412 N N -1.210 117.381 118.700 -0.182 0.000 2.235 412 N HA 0.208 4.940 4.740 -0.012 0.000 0.231 412 N C -0.072 175.307 175.510 -0.218 0.000 1.177 412 N CA -0.451 52.419 53.050 -0.299 0.000 0.874 412 N CB 0.128 38.367 38.487 -0.413 0.000 1.097 412 N HN 0.825 nan 8.380 nan 0.000 0.518 413 E N 0.572 120.705 120.200 -0.111 0.000 2.366 413 E HA 0.270 4.613 4.350 -0.012 0.000 0.266 413 E C -0.253 176.327 176.600 -0.034 0.000 1.051 413 E CA -0.286 56.087 56.400 -0.044 0.000 0.884 413 E CB 1.534 31.229 29.700 -0.008 0.000 1.006 413 E HN 0.264 nan 8.360 nan 0.000 0.417 414 I N 3.132 123.694 120.570 -0.014 0.000 2.377 414 I HA 0.283 4.446 4.170 -0.012 0.000 0.293 414 I C -0.459 175.701 176.117 0.072 0.000 0.987 414 I CA -0.596 60.697 61.300 -0.012 0.000 1.185 414 I CB 0.811 38.728 38.000 -0.139 0.000 1.341 414 I HN 0.216 nan 8.210 nan 0.000 0.455 415 L N 5.688 126.988 121.223 0.128 0.000 2.341 415 L HA 0.442 4.775 4.340 -0.012 0.000 0.278 415 L C -0.252 176.669 176.870 0.086 0.000 1.005 415 L CA -0.600 54.298 54.840 0.097 0.000 0.818 415 L CB 1.819 43.916 42.059 0.063 0.000 1.259 415 L HN 0.588 nan 8.230 nan 0.000 0.418 416 Q N 3.993 123.793 119.800 0.001 0.000 2.377 416 Q HA 0.405 4.738 4.340 -0.012 0.000 0.249 416 Q C -1.220 174.669 176.000 -0.185 0.000 1.005 416 Q CA -0.457 55.225 55.803 -0.201 0.000 0.912 416 Q CB 0.709 29.325 28.738 -0.204 0.000 1.223 416 Q HN 0.566 nan 8.270 nan 0.000 0.459 417 L N 3.273 124.375 121.223 -0.200 0.000 2.315 417 L HA 0.288 4.621 4.340 -0.012 0.000 0.283 417 L C -0.207 176.525 176.870 -0.230 0.000 1.089 417 L CA -0.395 54.340 54.840 -0.176 0.000 0.833 417 L CB 1.081 43.062 42.059 -0.130 0.000 1.170 417 L HN 0.565 nan 8.230 nan 0.000 0.442 418 S N 4.442 119.997 115.700 -0.242 0.000 2.404 418 S HA 0.417 4.879 4.470 -0.012 0.000 0.309 418 S C -0.037 174.226 174.600 -0.562 0.000 1.076 418 S CA -0.545 57.458 58.200 -0.329 0.000 1.095 418 S CB 0.609 63.666 63.200 -0.237 0.000 0.972 418 S HN 0.272 nan 8.310 nan 0.000 0.484 419 I N 5.036 125.312 120.570 -0.490 0.000 2.441 419 I HA 0.265 4.428 4.170 -0.012 0.000 0.287 419 I C 0.559 176.373 176.117 -0.505 0.000 1.049 419 I CA 0.374 61.388 61.300 -0.477 0.000 1.381 419 I CB 0.247 38.047 38.000 -0.334 0.000 1.409 419 I HN 0.588 nan 8.210 nan 0.000 0.523 420 H N 4.308 123.354 119.070 -0.039 0.000 2.908 420 H HA 0.160 4.708 4.556 -0.012 0.000 0.350 420 H C 0.249 175.648 175.328 0.118 0.000 1.217 420 H CA -0.637 55.441 56.048 0.050 0.000 1.168 420 H CB 0.563 30.351 29.762 0.042 0.000 1.891 420 H HN 0.604 nan 8.280 nan 0.000 0.566 421 Y N 1.479 121.893 120.300 0.189 0.000 2.128 421 Y HA -0.255 4.287 4.550 -0.012 0.000 0.284 421 Y C 1.796 177.772 175.900 0.126 0.000 1.154 421 Y CA 2.466 60.648 58.100 0.137 0.000 1.149 421 Y CB 0.321 38.835 38.460 0.089 0.000 0.976 421 Y HN 0.664 nan 8.280 nan 0.000 0.505 422 D N -0.420 120.020 120.400 0.066 0.000 2.388 422 D HA 0.048 4.681 4.640 -0.012 0.000 0.208 422 D C 0.094 176.384 176.300 -0.016 0.000 1.035 422 D CA 0.359 54.328 54.000 -0.051 0.000 0.875 422 D CB 0.067 40.901 40.800 0.056 0.000 0.984 422 D HN 0.516 nan 8.370 nan 0.000 0.508 423 K N -0.897 119.531 120.400 0.047 0.000 2.499 423 K HA 0.612 4.925 4.320 -0.012 0.000 0.277 423 K C -1.688 174.900 176.600 -0.020 0.000 1.025 423 K CA -0.989 55.310 56.287 0.021 0.000 0.900 423 K CB 1.613 34.143 32.500 0.050 0.000 1.494 423 K HN -0.157 nan 8.250 nan 0.000 0.442 424 I N 1.628 122.159 120.570 -0.064 0.000 2.466 424 I HA 0.264 4.427 4.170 -0.012 0.000 0.289 424 I C -1.309 174.756 176.117 -0.087 0.000 1.026 424 I CA -0.288 60.927 61.300 -0.142 0.000 1.078 424 I CB 1.833 39.727 38.000 -0.176 0.000 1.249 424 I HN 0.541 nan 8.210 nan 0.000 0.429 425 D N 7.615 127.956 120.400 -0.099 0.000 2.193 425 D HA 0.630 5.263 4.640 -0.012 0.000 0.249 425 D C -0.471 175.785 176.300 -0.073 0.000 1.034 425 D CA -0.083 53.895 54.000 -0.036 0.000 0.902 425 D CB 1.612 42.441 40.800 0.048 0.000 1.182 425 D HN 0.291 nan 8.370 nan 0.000 0.436 426 M N 1.146 120.718 119.600 -0.046 0.000 2.326 426 M HA 0.324 4.797 4.480 -0.012 0.000 0.292 426 M C -0.718 175.568 176.300 -0.023 0.000 1.081 426 M CA -0.905 54.365 55.300 -0.051 0.000 0.919 426 M CB 2.721 35.286 32.600 -0.059 0.000 1.634 426 M HN 0.125 nan 8.290 nan 0.000 0.451 427 K N 1.341 121.732 120.400 -0.016 0.000 2.378 427 K HA 0.516 4.829 4.320 -0.012 0.000 0.252 427 K C -1.102 175.514 176.600 0.025 0.000 0.931 427 K CA -0.847 55.445 56.287 0.009 0.000 0.794 427 K CB 1.950 34.460 32.500 0.017 0.000 1.181 427 K HN 0.569 nan 8.250 nan 0.000 0.425 428 N N 2.289 121.008 118.700 0.032 0.000 2.492 428 N HA 0.091 4.824 4.740 -0.012 0.000 0.262 428 N C -0.800 174.753 175.510 0.072 0.000 1.202 428 N CA -0.046 53.032 53.050 0.046 0.000 0.926 428 N CB 0.584 39.093 38.487 0.036 0.000 1.078 428 N HN 0.447 nan 8.380 nan 0.000 0.454 429 I N 2.419 123.045 120.570 0.093 0.000 2.304 429 I HA 0.044 4.206 4.170 -0.012 0.000 0.291 429 I C 0.549 176.740 176.117 0.124 0.000 1.018 429 I CA -0.136 61.242 61.300 0.130 0.000 1.260 429 I CB 0.730 38.835 38.000 0.175 0.000 1.390 429 I HN 0.258 nan 8.210 nan 0.000 0.475 430 E N 6.032 126.308 120.200 0.127 0.000 2.217 430 E HA 0.185 4.528 4.350 -0.012 0.000 0.279 430 E C -0.498 176.207 176.600 0.176 0.000 1.068 430 E CA -0.396 56.079 56.400 0.125 0.000 0.882 430 E CB 1.016 30.773 29.700 0.095 0.000 1.039 430 E HN 0.470 nan 8.360 nan 0.000 0.418 431 V N 1.453 121.494 119.914 0.211 0.000 2.614 431 V HA 0.064 4.177 4.120 -0.012 0.000 0.291 431 V C 1.106 177.317 176.094 0.195 0.000 1.049 431 V CA 0.002 62.478 62.300 0.293 0.000 1.038 431 V CB 1.669 33.752 31.823 0.434 0.000 0.980 431 V HN 0.658 nan 8.190 nan 0.000 0.481 432 S N 2.912 118.707 115.700 0.157 0.000 2.458 432 S HA 0.027 4.490 4.470 -0.012 0.000 0.223 432 S C 1.276 175.939 174.600 0.105 0.000 1.019 432 S CA 0.549 58.808 58.200 0.098 0.000 0.937 432 S CB -0.314 62.915 63.200 0.049 0.000 0.788 432 S HN 1.384 nan 8.310 nan 0.000 0.511 433 S N 1.169 116.957 115.700 0.147 0.000 2.608 433 S HA 0.328 4.791 4.470 -0.012 0.000 0.261 433 S C 1.198 175.890 174.600 0.154 0.000 1.314 433 S CA 0.030 58.324 58.200 0.157 0.000 0.992 433 S CB 1.206 64.539 63.200 0.222 0.000 0.935 433 S HN 0.514 nan 8.310 nan 0.000 0.564 434 S N -0.519 115.261 115.700 0.134 0.000 2.460 434 S HA 0.162 4.625 4.470 -0.012 0.000 0.226 434 S C 0.459 175.129 174.600 0.116 0.000 1.057 434 S CA -0.244 58.019 58.200 0.104 0.000 0.948 434 S CB -0.619 62.628 63.200 0.078 0.000 0.822 434 S HN 0.787 nan 8.310 nan 0.000 0.512 435 E N 2.141 122.445 120.200 0.173 0.000 2.324 435 E HA 0.373 4.716 4.350 -0.012 0.000 0.271 435 E C -0.725 176.002 176.600 0.212 0.000 1.028 435 E CA -0.150 56.391 56.400 0.236 0.000 0.890 435 E CB 1.396 31.306 29.700 0.351 0.000 1.004 435 E HN 0.442 nan 8.360 nan 0.000 0.431 436 V N 1.259 121.130 119.914 -0.072 0.000 3.007 436 V HA 0.529 4.641 4.120 -0.012 0.000 0.311 436 V C -2.698 172.699 176.094 -1.161 0.000 1.120 436 V CA -2.775 59.170 62.300 -0.591 0.000 0.980 436 V CB 1.488 33.059 31.823 -0.420 0.000 1.033 436 V HN 0.450 nan 8.190 nan 0.000 0.429 437 P HA 0.165 nan 4.420 nan 0.000 0.267 437 P C -0.022 176.724 177.300 -0.924 0.000 1.205 437 P CA 0.212 62.207 63.100 -1.843 0.000 0.765 437 P CB 0.798 31.223 31.700 -2.126 0.000 0.828 438 V N 3.514 123.096 119.914 -0.554 0.000 2.901 438 V HA 0.183 4.296 4.120 -0.012 0.000 0.307 438 V C 0.517 176.392 176.094 -0.365 0.000 1.084 438 V CA -0.169 61.920 62.300 -0.352 0.000 1.184 438 V CB 0.266 31.964 31.823 -0.208 0.000 0.941 438 V HN 0.779 nan 8.190 nan 0.000 0.493 439 A N 7.629 130.283 122.820 -0.277 0.000 2.566 439 A HA 0.466 4.779 4.320 -0.012 0.000 0.245 439 A C 0.378 177.836 177.584 -0.209 0.000 1.056 439 A CA 0.522 52.417 52.037 -0.236 0.000 0.757 439 A CB -0.161 18.749 19.000 -0.151 0.000 0.979 439 A HN 1.069 nan 8.150 nan 0.000 0.508 440 R N 1.269 121.634 120.500 -0.226 0.000 2.766 440 R HA 0.838 5.170 4.340 -0.012 0.000 0.270 440 R C -0.969 175.296 176.300 -0.057 0.000 1.035 440 R CA -0.846 55.150 56.100 -0.174 0.000 0.911 440 R CB 1.175 31.339 30.300 -0.226 0.000 1.243 440 R HN 0.891 nan 8.270 nan 0.000 0.460 441 M N -1.548 118.079 119.600 0.045 0.000 2.622 441 M HA 0.557 5.030 4.480 -0.012 0.000 0.276 441 M C -0.892 175.509 176.300 0.168 0.000 1.265 441 M CA -0.841 54.575 55.300 0.194 0.000 0.850 441 M CB 2.171 34.808 32.600 0.061 0.000 1.720 441 M HN 0.750 nan 8.290 nan 0.000 0.465 442 C N 1.199 120.558 119.300 0.099 0.000 4.545 442 C HA -0.116 4.336 4.460 -0.012 0.000 0.300 442 C C 0.298 175.268 174.990 -0.034 0.000 1.337 442 C CA 1.099 60.126 59.018 0.015 0.000 2.032 442 C CB -3.487 24.305 27.740 0.085 0.000 1.236 442 C HN 1.077 nan 8.230 nan 0.000 0.774 443 H N -0.470 118.570 119.070 -0.050 0.000 2.850 443 H HA 0.831 5.379 4.556 -0.012 0.000 0.297 443 H C 0.155 175.470 175.328 -0.022 0.000 1.508 443 H CA 0.210 56.254 56.048 -0.007 0.000 1.513 443 H CB 0.938 30.738 29.762 0.063 0.000 1.803 443 H HN 0.447 nan 8.280 nan 0.000 0.830 444 T N -2.028 112.695 114.554 0.282 0.000 2.907 444 T HA 0.519 4.861 4.350 -0.012 0.000 0.292 444 T C -1.221 173.738 174.700 0.431 0.000 1.043 444 T CA -0.783 61.454 62.100 0.228 0.000 1.003 444 T CB 1.632 70.681 68.868 0.301 0.000 1.084 444 T HN 0.405 nan 8.240 nan 0.000 0.483 445 F N 1.886 121.901 119.950 0.108 0.000 2.577 445 F HA 0.569 5.089 4.527 -0.012 0.000 0.344 445 F C -0.572 175.282 175.800 0.090 0.000 1.145 445 F CA -0.483 57.594 58.000 0.129 0.000 0.996 445 F CB 1.482 40.540 39.000 0.097 0.000 1.248 445 F HN 0.826 nan 8.300 nan 0.000 0.447 446 T N 2.679 117.167 114.554 -0.110 0.000 2.863 446 T HA 0.412 4.754 4.350 -0.012 0.000 0.285 446 T C -0.297 174.298 174.700 -0.176 0.000 1.009 446 T CA -0.714 61.337 62.100 -0.083 0.000 0.989 446 T CB 1.611 70.486 68.868 0.011 0.000 1.004 446 T HN 0.354 nan 8.240 nan 0.000 0.455 447 T N 3.956 118.446 114.554 -0.106 0.000 2.814 447 T HA 0.535 4.877 4.350 -0.012 0.000 0.297 447 T C 0.526 175.196 174.700 -0.050 0.000 0.956 447 T CA -0.427 61.614 62.100 -0.097 0.000 1.123 447 T CB -0.259 68.589 68.868 -0.033 0.000 0.902 447 T HN 0.582 nan 8.240 nan 0.000 0.528 448 I N -1.138 119.398 120.570 -0.057 0.000 3.445 448 I HA 0.683 4.846 4.170 -0.012 0.000 0.303 448 I C -0.161 175.942 176.117 -0.024 0.000 1.129 448 I CA -1.438 59.851 61.300 -0.019 0.000 0.989 448 I CB 1.533 39.540 38.000 0.011 0.000 1.314 448 I HN 0.564 nan 8.210 nan 0.000 0.488 449 S N 1.127 116.819 115.700 -0.013 0.000 3.711 449 S HA -0.165 4.298 4.470 -0.012 0.000 0.374 449 S C 0.415 175.005 174.600 -0.017 0.000 0.969 449 S CA 0.909 59.097 58.200 -0.020 0.000 1.198 449 S CB -1.446 61.735 63.200 -0.033 0.000 0.903 449 S HN 0.818 nan 8.310 nan 0.000 0.493 450 R N -0.075 120.421 120.500 -0.006 0.000 3.405 450 R HA -0.245 4.088 4.340 -0.012 0.000 0.258 450 R C 0.084 176.386 176.300 0.002 0.000 1.030 450 R CA 0.712 56.813 56.100 0.002 0.000 0.691 450 R CB -2.146 28.154 30.300 0.001 0.000 1.093 450 R HN 0.759 nan 8.270 nan 0.000 0.448 451 N N -1.252 117.447 118.700 -0.001 0.000 2.818 451 N HA -0.169 4.563 4.740 -0.012 0.000 0.250 451 N C -0.015 175.490 175.510 -0.009 0.000 1.108 451 N CA 1.348 54.401 53.050 0.005 0.000 0.745 451 N CB -1.215 37.289 38.487 0.030 0.000 1.104 451 N HN 0.584 nan 8.380 nan 0.000 0.557 452 N N -0.284 118.394 118.700 -0.036 0.000 2.220 452 N HA 0.086 4.819 4.740 -0.012 0.000 0.195 452 N C -0.036 175.407 175.510 -0.112 0.000 1.123 452 N CA 0.381 53.395 53.050 -0.060 0.000 0.874 452 N CB 0.783 39.239 38.487 -0.053 0.000 0.995 452 N HN 0.472 nan 8.380 nan 0.000 0.498 453 Q N 0.119 119.848 119.800 -0.117 0.000 2.687 453 Q HA 0.599 4.931 4.340 -0.012 0.000 0.305 453 Q C -1.329 174.555 176.000 -0.193 0.000 1.006 453 Q CA -0.681 55.027 55.803 -0.159 0.000 0.763 453 Q CB 2.484 31.148 28.738 -0.123 0.000 1.506 453 Q HN -0.044 nan 8.270 nan 0.000 0.459 454 L N 1.393 122.477 121.223 -0.232 0.000 2.470 454 L HA 0.448 4.780 4.340 -0.012 0.000 0.268 454 L C -1.470 175.234 176.870 -0.277 0.000 0.964 454 L CA -0.694 53.878 54.840 -0.446 0.000 0.839 454 L CB 1.953 43.468 42.059 -0.907 0.000 1.276 454 L HN 0.359 nan 8.230 nan 0.000 0.403 455 L N 4.122 125.210 121.223 -0.226 0.000 2.257 455 L HA 0.526 4.859 4.340 -0.012 0.000 0.290 455 L C -0.870 176.111 176.870 0.186 0.000 1.044 455 L CA -0.260 54.583 54.840 0.005 0.000 0.810 455 L CB 1.244 43.294 42.059 -0.015 0.000 1.193 455 L HN 0.500 nan 8.230 nan 0.000 0.425 456 L N 6.876 128.349 121.223 0.417 0.000 2.275 456 L HA 0.592 4.925 4.340 -0.012 0.000 0.288 456 L C -0.994 176.092 176.870 0.360 0.000 1.046 456 L CA 0.053 55.216 54.840 0.538 0.000 0.805 456 L CB 0.861 43.311 42.059 0.652 0.000 1.193 456 L HN 0.422 nan 8.230 nan 0.000 0.426 457 I N 5.784 126.561 120.570 0.345 0.000 2.466 457 I HA 0.577 4.740 4.170 -0.012 0.000 0.289 457 I C 0.912 177.228 176.117 0.332 0.000 1.026 457 I CA 0.039 61.486 61.300 0.244 0.000 1.078 457 I CB 0.633 38.702 38.000 0.116 0.000 1.249 457 I HN 0.831 nan 8.210 nan 0.000 0.429 458 G N 5.120 114.060 108.800 0.233 0.000 2.583 458 G HA2 0.105 4.057 3.960 -0.012 0.000 0.292 458 G HA3 0.105 4.057 3.960 -0.012 0.000 0.292 458 G C 0.384 175.466 174.900 0.304 0.000 1.203 458 G CA 0.471 45.740 45.100 0.282 0.000 0.987 458 G HN 1.888 nan 8.290 nan 0.000 0.554 459 G N -1.459 107.565 108.800 0.373 0.000 2.610 459 G HA2 0.501 4.454 3.960 -0.012 0.000 0.304 459 G HA3 0.501 4.454 3.960 -0.012 0.000 0.304 459 G C -0.257 174.705 174.900 0.103 0.000 1.309 459 G CA 1.051 46.300 45.100 0.249 0.000 0.906 459 G HN 2.632 nan 8.290 nan 0.000 0.521 460 R N -1.270 119.173 120.500 -0.095 0.000 2.752 460 R HA 0.781 5.113 4.340 -0.012 0.000 0.271 460 R C 0.377 176.536 176.300 -0.235 0.000 1.026 460 R CA -0.846 55.085 56.100 -0.281 0.000 0.901 460 R CB 1.180 30.987 30.300 -0.822 0.000 1.243 460 R HN 0.601 nan 8.270 nan 0.000 0.463 461 K N 0.628 120.891 120.400 -0.228 0.000 3.257 461 K HA 0.436 4.748 4.320 -0.012 0.000 0.185 461 K C 0.580 177.071 176.600 -0.182 0.000 1.120 461 K CA 0.033 56.214 56.287 -0.176 0.000 1.419 461 K CB -0.082 32.331 32.500 -0.145 0.000 1.952 461 K HN 0.559 nan 8.250 nan 0.000 0.477 462 A N 1.835 124.580 122.820 -0.125 0.000 2.313 462 A HA 0.200 4.513 4.320 -0.012 0.000 0.261 462 A C -2.031 175.507 177.584 -0.077 0.000 1.090 462 A CA -1.078 50.938 52.037 -0.036 0.000 0.807 462 A CB -0.252 18.862 19.000 0.191 0.000 1.055 462 A HN 0.159 nan 8.150 nan 0.000 0.492 463 P HA -0.131 nan 4.420 nan 0.000 0.225 463 P C 0.633 177.986 177.300 0.088 0.000 1.148 463 P CA 1.577 64.617 63.100 -0.100 0.000 0.779 463 P CB -0.071 31.604 31.700 -0.042 0.000 0.780 464 H N -1.861 117.171 119.070 -0.064 0.000 2.539 464 H HA 0.238 4.786 4.556 -0.012 0.000 0.269 464 H C 0.150 175.468 175.328 -0.017 0.000 0.980 464 H CA 0.074 56.116 56.048 -0.010 0.000 1.152 464 H CB -0.608 29.144 29.762 -0.015 0.000 1.407 464 H HN 0.179 nan 8.280 nan 0.000 0.564 465 Q N 1.428 121.083 119.800 -0.241 0.000 2.769 465 Q HA 0.350 4.683 4.340 -0.012 0.000 0.375 465 Q C 0.220 176.128 176.000 -0.152 0.000 0.996 465 Q CA -0.493 55.148 55.803 -0.270 0.000 1.042 465 Q CB 1.324 29.851 28.738 -0.352 0.000 1.329 465 Q HN 0.462 nan 8.270 nan 0.000 0.427 466 G N 0.954 109.745 108.800 -0.015 0.000 2.491 466 G HA2 0.265 4.218 3.960 -0.012 0.000 0.238 466 G HA3 0.265 4.218 3.960 -0.012 0.000 0.238 466 G C -0.262 174.682 174.900 0.073 0.000 1.277 466 G CA -0.267 44.908 45.100 0.126 0.000 0.851 466 G HN 0.334 nan 8.290 nan 0.000 0.573 467 L N 0.891 122.177 121.223 0.106 0.000 2.334 467 L HA 0.428 4.761 4.340 -0.012 0.000 0.272 467 L C 1.212 178.135 176.870 0.088 0.000 1.020 467 L CA -0.590 54.293 54.840 0.072 0.000 0.812 467 L CB 2.173 44.265 42.059 0.055 0.000 1.264 467 L HN 0.715 nan 8.230 nan 0.000 0.439 468 S N -1.872 113.862 115.700 0.057 0.000 2.589 468 S HA 0.035 4.497 4.470 -0.012 0.000 0.235 468 S C 0.161 174.783 174.600 0.036 0.000 1.051 468 S CA -0.527 57.689 58.200 0.027 0.000 0.978 468 S CB 0.034 63.232 63.200 -0.003 0.000 0.929 468 S HN 0.721 nan 8.310 nan 0.000 0.523 469 D N 3.016 123.468 120.400 0.086 0.000 2.339 469 D HA 0.203 4.836 4.640 -0.012 0.000 0.256 469 D C -0.771 175.666 176.300 0.229 0.000 1.214 469 D CA -0.280 53.794 54.000 0.123 0.000 0.877 469 D CB 0.271 41.200 40.800 0.215 0.000 1.111 469 D HN 0.125 nan 8.370 nan 0.000 0.478 470 N N 2.415 121.187 118.700 0.119 0.000 2.492 470 N HA 0.453 5.186 4.740 -0.012 0.000 0.289 470 N C -0.703 174.886 175.510 0.133 0.000 1.133 470 N CA -0.308 52.868 53.050 0.211 0.000 0.961 470 N CB 1.065 39.632 38.487 0.133 0.000 1.186 470 N HN 0.499 nan 8.380 nan 0.000 0.493 471 W N 0.170 121.565 121.300 0.159 0.000 3.083 471 W HA 0.608 5.260 4.660 -0.012 0.000 0.333 471 W C -0.464 176.267 176.519 0.353 0.000 1.217 471 W CA -0.462 57.052 57.345 0.281 0.000 1.170 471 W CB 1.195 30.870 29.460 0.360 0.000 1.437 471 W HN 0.132 nan 8.180 nan 0.000 0.557 472 I N 1.998 122.904 120.570 0.560 0.000 2.509 472 I HA 0.371 4.533 4.170 -0.012 0.000 0.293 472 I C -1.307 174.948 176.117 0.230 0.000 1.020 472 I CA -1.076 60.415 61.300 0.318 0.000 1.088 472 I CB 1.816 39.888 38.000 0.121 0.000 1.267 472 I HN 0.201 nan 8.210 nan 0.000 0.430 473 F N 5.106 124.906 119.950 -0.251 0.000 2.426 473 F HA 0.365 4.885 4.527 -0.012 0.000 0.348 473 F C -0.238 175.319 175.800 -0.405 0.000 1.124 473 F CA -0.595 57.020 58.000 -0.642 0.000 1.008 473 F CB 1.064 39.337 39.000 -1.211 0.000 1.139 473 F HN 0.372 nan 8.300 nan 0.000 0.452 474 D N 5.879 125.701 120.400 -0.963 0.000 2.280 474 D HA 0.202 4.834 4.640 -0.012 0.000 0.243 474 D C 1.022 176.793 176.300 -0.880 0.000 1.129 474 D CA -0.082 53.511 54.000 -0.679 0.000 0.848 474 D CB 1.132 41.673 40.800 -0.432 0.000 1.107 474 D HN 0.677 nan 8.370 nan 0.000 0.471 475 M N 2.535 121.839 119.600 -0.494 0.000 2.117 475 M HA -0.145 4.328 4.480 -0.012 0.000 0.262 475 M C 1.757 177.930 176.300 -0.212 0.000 1.065 475 M CA 1.455 56.567 55.300 -0.314 0.000 1.114 475 M CB -0.081 32.401 32.600 -0.196 0.000 1.361 475 M HN 0.381 nan 8.290 nan 0.000 0.408 476 K N -0.160 120.129 120.400 -0.186 0.000 1.984 476 K HA -0.106 4.207 4.320 -0.012 0.000 0.209 476 K C 2.006 178.530 176.600 -0.126 0.000 1.046 476 K CA 1.981 58.201 56.287 -0.111 0.000 0.934 476 K CB -0.688 31.759 32.500 -0.088 0.000 0.717 476 K HN 0.442 nan 8.250 nan 0.000 0.438 477 T N -1.235 113.206 114.554 -0.189 0.000 3.088 477 T HA 0.043 4.386 4.350 -0.012 0.000 0.259 477 T C 0.420 174.996 174.700 -0.207 0.000 1.122 477 T CA -0.156 61.845 62.100 -0.164 0.000 1.095 477 T CB -0.232 68.541 68.868 -0.157 0.000 0.930 477 T HN 0.185 nan 8.240 nan 0.000 0.508 478 R N 1.105 121.384 120.500 -0.368 0.000 3.333 478 R HA -0.130 4.203 4.340 -0.012 0.000 0.256 478 R C -1.001 175.066 176.300 -0.389 0.000 1.010 478 R CA 0.651 56.509 56.100 -0.404 0.000 0.680 478 R CB -2.265 28.046 30.300 0.019 0.000 1.102 478 R HN 0.664 nan 8.270 nan 0.000 0.440 479 E N -0.362 119.450 120.200 -0.646 0.000 2.248 479 E HA 0.295 4.638 4.350 -0.012 0.000 0.267 479 E C -0.769 175.694 176.600 -0.229 0.000 0.877 479 E CA -0.713 55.538 56.400 -0.248 0.000 0.759 479 E CB 1.068 30.701 29.700 -0.113 0.000 1.182 479 E HN 0.124 nan 8.360 nan 0.000 0.418 480 W N 1.589 123.004 121.300 0.192 0.000 2.315 480 W HA 0.337 4.990 4.660 -0.012 0.000 0.316 480 W C -0.217 176.531 176.519 0.382 0.000 1.211 480 W CA -0.196 57.381 57.345 0.386 0.000 1.201 480 W CB 1.409 31.115 29.460 0.410 0.000 1.184 480 W HN 0.283 nan 8.180 nan 0.000 0.544 481 S N 3.963 120.049 115.700 0.642 0.000 2.614 481 S HA 0.353 4.815 4.470 -0.012 0.000 0.288 481 S C -0.685 173.921 174.600 0.010 0.000 1.137 481 S CA -0.906 57.451 58.200 0.262 0.000 0.992 481 S CB 1.388 64.651 63.200 0.105 0.000 1.026 481 S HN 0.558 nan 8.310 nan 0.000 0.486 482 M N 5.756 124.985 119.600 -0.618 0.000 2.194 482 M HA 0.334 4.807 4.480 -0.012 0.000 0.347 482 M C -0.079 175.944 176.300 -0.462 0.000 1.439 482 M CA -0.342 54.280 55.300 -1.131 0.000 1.131 482 M CB -0.087 31.529 32.600 -1.640 0.000 1.733 482 M HN 0.838 nan 8.290 nan 0.000 0.467 483 I N 2.176 122.575 120.570 -0.285 0.000 3.950 483 I HA 0.404 4.567 4.170 -0.012 0.000 0.217 483 I C 0.116 176.183 176.117 -0.083 0.000 1.498 483 I CA -0.970 60.261 61.300 -0.115 0.000 0.801 483 I CB 0.134 38.117 38.000 -0.029 0.000 1.804 483 I HN 0.588 nan 8.210 nan 0.000 0.837 484 K N 1.331 121.745 120.400 0.024 0.000 2.326 484 K HA 0.182 4.494 4.320 -0.012 0.000 0.275 484 K C -0.304 176.387 176.600 0.151 0.000 1.018 484 K CA -0.225 56.117 56.287 0.093 0.000 0.962 484 K CB 0.564 33.166 32.500 0.171 0.000 0.953 484 K HN 0.800 nan 8.250 nan 0.000 0.475 485 S N 3.864 119.615 115.700 0.085 0.000 2.654 485 S HA 0.381 4.843 4.470 -0.012 0.000 0.283 485 S C 0.201 174.803 174.600 0.003 0.000 1.180 485 S CA -1.084 57.140 58.200 0.040 0.000 1.021 485 S CB 0.757 63.949 63.200 -0.013 0.000 1.018 485 S HN 0.516 nan 8.310 nan 0.000 0.532 486 L N 1.890 123.037 121.223 -0.127 0.000 2.452 486 L HA 0.214 4.547 4.340 -0.012 0.000 0.267 486 L C 1.364 178.145 176.870 -0.149 0.000 1.188 486 L CA -0.512 54.177 54.840 -0.251 0.000 0.821 486 L CB 0.363 42.244 42.059 -0.297 0.000 1.102 486 L HN 0.822 nan 8.230 nan 0.000 0.470 487 S N -1.284 114.311 115.700 -0.175 0.000 2.461 487 S HA -0.002 4.461 4.470 -0.012 0.000 0.228 487 S C -0.020 174.291 174.600 -0.482 0.000 1.005 487 S CA 0.646 58.658 58.200 -0.312 0.000 0.942 487 S CB -0.149 62.820 63.200 -0.385 0.000 0.776 487 S HN 0.573 nan 8.310 nan 0.000 0.514 488 H N 0.713 119.734 119.070 -0.081 0.000 2.538 488 H HA 0.400 4.949 4.556 -0.012 0.000 0.353 488 H C 0.125 175.421 175.328 -0.055 0.000 1.109 488 H CA -0.778 55.235 56.048 -0.058 0.000 1.192 488 H CB 0.921 30.646 29.762 -0.061 0.000 1.555 488 H HN 0.022 nan 8.280 nan 0.000 0.518 489 T N 0.659 115.267 114.554 0.090 0.000 2.930 489 T HA 0.273 4.615 4.350 -0.012 0.000 0.306 489 T C 0.225 174.988 174.700 0.106 0.000 1.045 489 T CA -0.770 61.385 62.100 0.092 0.000 1.134 489 T CB 0.872 69.807 68.868 0.112 0.000 0.961 489 T HN 0.706 nan 8.240 nan 0.000 0.545 490 R N 2.396 122.978 120.500 0.137 0.000 2.515 490 R HA 0.535 4.868 4.340 -0.012 0.000 0.278 490 R C -1.767 174.742 176.300 0.348 0.000 1.107 490 R CA -0.966 55.209 56.100 0.125 0.000 0.945 490 R CB 1.182 31.489 30.300 0.012 0.000 1.219 490 R HN 0.794 nan 8.270 nan 0.000 0.434 491 F N 0.824 120.896 119.950 0.203 0.000 2.626 491 F HA 0.618 5.137 4.527 -0.012 0.000 0.311 491 F C 0.368 176.183 175.800 0.026 0.000 1.088 491 F CA -1.122 56.960 58.000 0.137 0.000 0.949 491 F CB 1.603 40.633 39.000 0.051 0.000 1.322 491 F HN 0.711 nan 8.300 nan 0.000 0.461 492 R N 0.381 120.908 120.500 0.044 0.000 3.963 492 R HA -0.173 4.160 4.340 -0.012 0.000 0.394 492 R C 0.043 176.264 176.300 -0.132 0.000 1.131 492 R CA 1.090 57.153 56.100 -0.063 0.000 1.059 492 R CB -2.163 28.139 30.300 0.003 0.000 1.614 492 R HN 1.039 nan 8.270 nan 0.000 0.546 493 H N -0.729 118.342 119.070 0.002 0.000 2.730 493 H HA 0.438 4.987 4.556 -0.012 0.000 0.376 493 H C -0.149 175.188 175.328 0.014 0.000 1.299 493 H CA 0.145 56.195 56.048 0.003 0.000 1.447 493 H CB 0.688 30.457 29.762 0.012 0.000 1.493 493 H HN -0.021 nan 8.280 nan 0.000 0.619 494 S N -0.574 115.232 115.700 0.177 0.000 2.536 494 S HA 0.729 5.192 4.470 -0.012 0.000 0.298 494 S C -0.645 174.063 174.600 0.180 0.000 1.083 494 S CA -0.426 57.843 58.200 0.115 0.000 0.995 494 S CB 1.914 65.153 63.200 0.066 0.000 1.058 494 S HN 1.002 nan 8.310 nan 0.000 0.488 495 A N 0.638 123.547 122.820 0.147 0.000 2.556 495 A HA 0.907 5.220 4.320 -0.012 0.000 0.294 495 A C -0.858 176.784 177.584 0.096 0.000 1.091 495 A CA -0.850 51.266 52.037 0.132 0.000 0.704 495 A CB 0.840 19.943 19.000 0.171 0.000 1.300 495 A HN 1.620 nan 8.150 nan 0.000 0.406 496 C N 0.115 119.456 119.300 0.069 0.000 3.181 496 C HA 0.802 5.255 4.460 -0.012 0.000 0.362 496 C C -0.050 174.943 174.990 0.004 0.000 1.125 496 C CA -0.288 58.770 59.018 0.066 0.000 1.265 496 C CB 0.777 28.590 27.740 0.123 0.000 1.632 496 C HN 1.679 nan 8.230 nan 0.000 0.525 497 S N 2.715 118.429 115.700 0.023 0.000 2.565 497 S HA 0.718 5.181 4.470 -0.012 0.000 0.274 497 S C -0.375 174.195 174.600 -0.050 0.000 1.309 497 S CA -0.452 57.741 58.200 -0.010 0.000 1.043 497 S CB 0.432 63.647 63.200 0.025 0.000 0.939 497 S HN 0.803 nan 8.310 nan 0.000 0.504 498 L N 2.401 123.546 121.223 -0.130 0.000 2.365 498 L HA 0.445 4.777 4.340 -0.012 0.000 0.267 498 L C -1.559 175.333 176.870 0.036 0.000 1.033 498 L CA -2.525 52.212 54.840 -0.172 0.000 0.802 498 L CB 0.988 42.778 42.059 -0.448 0.000 1.267 498 L HN 0.417 nan 8.230 nan 0.000 0.457 499 P HA -0.101 nan 4.420 nan 0.000 0.219 499 P C 0.458 177.824 177.300 0.111 0.000 1.150 499 P CA 0.763 63.953 63.100 0.150 0.000 0.814 499 P CB 0.002 31.823 31.700 0.201 0.000 0.787 500 D N -1.275 119.205 120.400 0.133 0.000 2.378 500 D HA 0.017 4.649 4.640 -0.012 0.000 0.227 500 D C 1.461 177.788 176.300 0.044 0.000 1.012 500 D CA 0.953 55.009 54.000 0.093 0.000 0.905 500 D CB -1.029 39.848 40.800 0.128 0.000 0.895 500 D HN 0.251 nan 8.370 nan 0.000 0.532 501 G N -0.508 108.312 108.800 0.033 0.000 2.175 501 G HA2 -0.269 3.683 3.960 -0.012 0.000 0.244 501 G HA3 -0.269 3.683 3.960 -0.012 0.000 0.244 501 G C 0.209 175.105 174.900 -0.007 0.000 0.982 501 G CA -0.064 45.042 45.100 0.011 0.000 0.641 501 G HN 0.393 nan 8.290 nan 0.000 0.527 502 N N -0.502 118.183 118.700 -0.025 0.000 2.379 502 N HA 0.621 5.354 4.740 -0.012 0.000 0.260 502 N C 0.060 175.539 175.510 -0.052 0.000 1.254 502 N CA -0.024 52.996 53.050 -0.049 0.000 0.958 502 N CB 1.432 39.875 38.487 -0.073 0.000 1.208 502 N HN 0.168 nan 8.380 nan 0.000 0.532 503 V N 1.147 121.059 119.914 -0.003 0.000 2.604 503 V HA 0.399 4.511 4.120 -0.012 0.000 0.305 503 V C -0.045 176.035 176.094 -0.024 0.000 1.043 503 V CA -0.779 61.528 62.300 0.012 0.000 0.888 503 V CB 1.999 33.891 31.823 0.115 0.000 0.995 503 V HN 0.392 nan 8.190 nan 0.000 0.429 504 L N 5.364 126.535 121.223 -0.087 0.000 2.309 504 L HA 0.650 4.982 4.340 -0.012 0.000 0.282 504 L C -0.994 175.870 176.870 -0.010 0.000 1.036 504 L CA -0.432 54.345 54.840 -0.106 0.000 0.806 504 L CB 1.398 43.325 42.059 -0.221 0.000 1.220 504 L HN 0.564 nan 8.230 nan 0.000 0.429 505 I N 5.260 125.831 120.570 0.002 0.000 2.498 505 I HA 0.336 4.499 4.170 -0.012 0.000 0.290 505 I C -1.160 174.964 176.117 0.013 0.000 1.032 505 I CA -0.679 60.633 61.300 0.021 0.000 1.073 505 I CB 2.205 40.196 38.000 -0.016 0.000 1.251 505 I HN 0.356 nan 8.210 nan 0.000 0.426 506 L N 6.897 128.162 121.223 0.069 0.000 2.376 506 L HA 0.887 5.220 4.340 -0.012 0.000 0.275 506 L C 0.369 177.316 176.870 0.129 0.000 0.987 506 L CA 0.430 55.328 54.840 0.096 0.000 0.828 506 L CB 1.191 43.323 42.059 0.122 0.000 1.249 506 L HN 0.859 nan 8.230 nan 0.000 0.409 507 G N 3.398 112.263 108.800 0.108 0.000 2.596 507 G HA2 0.245 4.197 3.960 -0.012 0.000 0.295 507 G HA3 0.245 4.197 3.960 -0.012 0.000 0.295 507 G C 0.665 175.608 174.900 0.071 0.000 1.240 507 G CA 0.210 45.367 45.100 0.094 0.000 0.985 507 G HN 2.618 nan 8.290 nan 0.000 0.555 508 G N -3.470 105.356 108.800 0.043 0.000 2.712 508 G HA2 0.275 4.228 3.960 -0.012 0.000 0.683 508 G HA3 0.275 4.228 3.960 -0.012 0.000 0.683 508 G C -0.182 174.630 174.900 -0.147 0.000 1.320 508 G CA 0.266 45.341 45.100 -0.042 0.000 0.847 508 G HN 2.019 nan 8.290 nan 0.000 0.553 509 V N 1.501 121.178 119.914 -0.394 0.000 2.377 509 V HA 0.539 4.652 4.120 -0.012 0.000 0.254 509 V C 0.964 176.873 176.094 -0.309 0.000 1.060 509 V CA 1.258 63.297 62.300 -0.434 0.000 1.068 509 V CB -0.000 31.310 31.823 -0.855 0.000 1.113 509 V HN 1.288 nan 8.190 nan 0.000 0.484 510 T N 2.835 117.302 114.554 -0.145 0.000 2.885 510 T HA 0.307 4.649 4.350 -0.012 0.000 0.322 510 T C 0.247 174.897 174.700 -0.083 0.000 1.387 510 T CA -0.555 61.493 62.100 -0.087 0.000 1.041 510 T CB 1.989 70.809 68.868 -0.079 0.000 1.287 510 T HN 0.549 nan 8.240 nan 0.000 0.491 511 E N 1.357 121.519 120.200 -0.063 0.000 2.489 511 E HA 0.211 4.554 4.350 -0.012 0.000 0.193 511 E C 1.115 177.510 176.600 -0.341 0.000 1.057 511 E CA 0.093 56.433 56.400 -0.099 0.000 0.866 511 E CB 0.024 29.734 29.700 0.018 0.000 0.916 511 E HN 0.699 nan 8.360 nan 0.000 0.500 512 G N 2.192 110.704 108.800 -0.480 0.000 2.588 512 G HA2 0.329 4.281 3.960 -0.012 0.000 0.281 512 G HA3 0.329 4.281 3.960 -0.012 0.000 0.281 512 G C -2.372 172.298 174.900 -0.384 0.000 1.236 512 G CA -1.111 43.483 45.100 -0.843 0.000 0.969 512 G HN -0.082 nan 8.290 nan 0.000 0.504 513 P HA 0.095 nan 4.420 nan 0.000 0.266 513 P C 0.665 177.916 177.300 -0.082 0.000 1.186 513 P CA 0.540 63.558 63.100 -0.137 0.000 0.767 513 P CB 0.710 32.357 31.700 -0.088 0.000 0.820 514 A N 2.942 125.747 122.820 -0.025 0.000 2.172 514 A HA 0.006 4.319 4.320 -0.012 0.000 0.216 514 A C 0.902 178.525 177.584 0.064 0.000 1.154 514 A CA 1.251 53.325 52.037 0.062 0.000 0.701 514 A CB -0.649 18.462 19.000 0.185 0.000 0.789 514 A HN 0.603 nan 8.150 nan 0.000 0.465 515 M N -0.755 118.829 119.600 -0.026 0.000 2.426 515 M HA 0.521 4.993 4.480 -0.012 0.000 0.289 515 M C -2.435 173.830 176.300 -0.058 0.000 1.168 515 M CA -0.374 54.890 55.300 -0.061 0.000 0.933 515 M CB 1.517 34.013 32.600 -0.172 0.000 1.750 515 M HN 0.070 nan 8.290 nan 0.000 0.494 516 L N 4.120 125.324 121.223 -0.032 0.000 2.388 516 L HA 0.690 5.023 4.340 -0.012 0.000 0.264 516 L C -1.620 175.286 176.870 0.060 0.000 0.998 516 L CA -1.100 53.761 54.840 0.035 0.000 0.817 516 L CB 2.394 44.487 42.059 0.057 0.000 1.338 516 L HN 0.603 nan 8.230 nan 0.000 0.414 517 L N 2.824 124.110 121.223 0.104 0.000 2.345 517 L HA 0.403 4.736 4.340 -0.012 0.000 0.274 517 L C -1.263 175.680 176.870 0.121 0.000 0.999 517 L CA -0.375 54.505 54.840 0.066 0.000 0.849 517 L CB 1.024 43.080 42.059 -0.005 0.000 1.220 517 L HN 0.426 nan 8.230 nan 0.000 0.422 518 Y N 5.253 125.555 120.300 0.003 0.000 2.365 518 Y HA 0.353 4.895 4.550 -0.012 0.000 0.340 518 Y C 0.286 176.064 175.900 -0.204 0.000 1.016 518 Y CA -0.003 57.956 58.100 -0.234 0.000 1.196 518 Y CB 0.506 38.776 38.460 -0.316 0.000 1.167 518 Y HN 0.738 nan 8.280 nan 0.000 0.509 519 N N 5.826 124.031 118.700 -0.825 0.000 2.420 519 N HA 0.074 4.807 4.740 -0.012 0.000 0.249 519 N C 0.572 175.526 175.510 -0.926 0.000 1.033 519 N CA 0.099 52.768 53.050 -0.634 0.000 0.944 519 N CB 1.303 39.562 38.487 -0.380 0.000 1.113 519 N HN 0.691 nan 8.380 nan 0.000 0.502 520 V N 3.132 122.715 119.914 -0.552 0.000 2.343 520 V HA -0.233 3.879 4.120 -0.012 0.000 0.247 520 V C 2.217 178.174 176.094 -0.228 0.000 1.051 520 V CA 2.422 64.534 62.300 -0.313 0.000 1.036 520 V CB -0.935 30.868 31.823 -0.033 0.000 0.654 520 V HN 0.775 nan 8.190 nan 0.000 0.451 521 T N -1.677 112.765 114.554 -0.187 0.000 2.951 521 T HA -0.135 4.207 4.350 -0.012 0.000 0.268 521 T C 1.647 176.259 174.700 -0.146 0.000 1.073 521 T CA 1.366 63.390 62.100 -0.127 0.000 1.134 521 T CB -0.088 68.726 68.868 -0.090 0.000 0.884 521 T HN 0.505 nan 8.240 nan 0.000 0.479 522 E N 0.995 121.066 120.200 -0.215 0.000 2.415 522 E HA 0.069 4.411 4.350 -0.012 0.000 0.197 522 E C -0.090 176.381 176.600 -0.216 0.000 1.007 522 E CA -0.106 56.180 56.400 -0.189 0.000 0.890 522 E CB -0.001 29.587 29.700 -0.187 0.000 0.891 522 E HN 0.501 nan 8.360 nan 0.000 0.496 523 E N 0.418 120.420 120.200 -0.331 0.000 2.297 523 E HA -0.224 4.119 4.350 -0.012 0.000 0.228 523 E C -0.414 176.039 176.600 -0.246 0.000 1.213 523 E CA 0.745 56.985 56.400 -0.267 0.000 0.712 523 E CB -2.028 27.630 29.700 -0.070 0.000 1.202 523 E HN 0.460 nan 8.360 nan 0.000 0.376 524 I N -3.431 116.877 120.570 -0.437 0.000 2.769 524 I HA 0.653 4.815 4.170 -0.012 0.000 0.298 524 I C -0.561 175.371 176.117 -0.309 0.000 1.128 524 I CA -1.310 59.847 61.300 -0.239 0.000 1.031 524 I CB 1.541 39.461 38.000 -0.133 0.000 1.235 524 I HN -0.153 nan 8.210 nan 0.000 0.423 525 F N 3.502 123.496 119.950 0.074 0.000 2.420 525 F HA 0.569 5.088 4.527 -0.012 0.000 0.342 525 F C 0.198 176.020 175.800 0.036 0.000 1.113 525 F CA -0.394 57.667 58.000 0.102 0.000 1.059 525 F CB 1.845 40.923 39.000 0.129 0.000 1.128 525 F HN 0.471 nan 8.300 nan 0.000 0.475 526 K N 2.187 122.711 120.400 0.207 0.000 2.324 526 K HA 0.207 4.520 4.320 -0.012 0.000 0.253 526 K C -1.352 175.299 176.600 0.085 0.000 0.932 526 K CA -0.845 55.506 56.287 0.107 0.000 0.799 526 K CB 1.330 33.858 32.500 0.046 0.000 1.154 526 K HN 0.488 nan 8.250 nan 0.000 0.425 527 D N 3.847 124.278 120.400 0.052 0.000 2.344 527 D HA 0.047 4.680 4.640 -0.012 0.000 0.253 527 D C 0.229 176.521 176.300 -0.013 0.000 1.255 527 D CA -0.235 53.774 54.000 0.014 0.000 0.894 527 D CB 1.011 41.817 40.800 0.010 0.000 1.067 527 D HN 0.319 nan 8.370 nan 0.000 0.492 528 V N 1.434 121.322 119.914 -0.043 0.000 3.121 528 V HA 0.276 4.389 4.120 -0.012 0.000 0.344 528 V C 0.611 176.613 176.094 -0.152 0.000 1.390 528 V CA -0.612 61.644 62.300 -0.073 0.000 1.177 528 V CB -0.476 31.309 31.823 -0.064 0.000 1.163 528 V HN 0.351 nan 8.190 nan 0.000 0.484 529 T N 4.935 119.402 114.554 -0.146 0.000 2.778 529 T HA 0.183 4.525 4.350 -0.012 0.000 0.282 529 T C -2.037 172.527 174.700 -0.226 0.000 0.983 529 T CA 0.350 62.320 62.100 -0.216 0.000 1.193 529 T CB 0.370 69.179 68.868 -0.099 0.000 0.938 529 T HN 0.470 nan 8.240 nan 0.000 0.523 530 P HA 0.119 nan 4.420 nan 0.000 0.268 530 P C 0.940 178.208 177.300 -0.053 0.000 1.208 530 P CA -0.508 62.445 63.100 -0.244 0.000 0.777 530 P CB 0.606 32.071 31.700 -0.392 0.000 0.875 531 K N 0.370 120.776 120.400 0.010 0.000 2.360 531 K HA -0.100 4.213 4.320 -0.012 0.000 0.201 531 K C 0.536 177.207 176.600 0.118 0.000 1.046 531 K CA 0.882 57.202 56.287 0.055 0.000 0.940 531 K CB -0.503 32.026 32.500 0.048 0.000 0.748 531 K HN 0.541 nan 8.250 nan 0.000 0.465 532 D N 2.046 122.559 120.400 0.189 0.000 2.488 532 D HA -0.092 4.541 4.640 -0.012 0.000 0.238 532 D C 0.994 177.477 176.300 0.304 0.000 1.138 532 D CA 0.318 54.484 54.000 0.278 0.000 0.873 532 D CB 0.892 41.933 40.800 0.401 0.000 1.183 532 D HN 0.175 nan 8.370 nan 0.000 0.458 533 E N 3.376 123.705 120.200 0.215 0.000 2.333 533 E HA -0.222 4.121 4.350 -0.012 0.000 0.198 533 E C 1.640 178.332 176.600 0.153 0.000 1.007 533 E CA 0.443 56.934 56.400 0.153 0.000 0.845 533 E CB -0.131 29.633 29.700 0.106 0.000 0.766 533 E HN 0.631 nan 8.360 nan 0.000 0.507 534 F N 0.281 120.270 119.950 0.064 0.000 2.126 534 F HA -0.196 4.323 4.527 -0.013 0.000 0.299 534 F C 1.114 176.809 175.800 -0.176 0.000 1.096 534 F CA 1.364 59.321 58.000 -0.071 0.000 1.255 534 F CB -0.177 38.726 39.000 -0.162 0.000 0.997 534 F HN -0.028 nan 8.300 nan 0.000 0.479 535 F N 0.803 120.873 119.950 0.201 0.000 2.697 535 F HA 0.069 4.589 4.527 -0.012 0.000 0.297 535 F C 2.009 177.763 175.800 -0.076 0.000 1.203 535 F CA 0.042 58.081 58.000 0.066 0.000 1.421 535 F CB -0.759 38.335 39.000 0.156 0.000 1.033 535 F HN 0.090 nan 8.300 nan 0.000 0.512 536 Q N 0.188 119.960 119.800 -0.047 0.000 2.124 536 Q HA -0.082 4.251 4.340 -0.012 0.000 0.202 536 Q C 0.332 176.219 176.000 -0.188 0.000 0.977 536 Q CA 1.056 56.800 55.803 -0.098 0.000 0.850 536 Q CB 0.079 28.739 28.738 -0.129 0.000 0.901 536 Q HN 0.371 nan 8.270 nan 0.000 0.429 537 N N -0.179 118.303 118.700 -0.363 0.000 2.319 537 N HA 0.114 4.846 4.740 -0.012 0.000 0.305 537 N C -1.160 174.160 175.510 -0.318 0.000 1.103 537 N CA -0.103 52.681 53.050 -0.443 0.000 0.815 537 N CB 1.913 39.878 38.487 -0.871 0.000 1.288 537 N HN -0.105 nan 8.380 nan 0.000 0.493 538 S N 0.825 116.432 115.700 -0.156 0.000 2.564 538 S HA 0.239 4.702 4.470 -0.012 0.000 0.278 538 S C -0.242 174.412 174.600 0.090 0.000 1.333 538 S CA -0.464 57.724 58.200 -0.020 0.000 1.048 538 S CB 0.110 63.298 63.200 -0.021 0.000 0.900 538 S HN 0.322 nan 8.310 nan 0.000 0.505 539 L N 7.098 128.407 121.223 0.143 0.000 2.287 539 L HA 0.412 4.745 4.340 -0.012 0.000 0.280 539 L C -0.628 176.331 176.870 0.148 0.000 1.055 539 L CA -0.089 54.882 54.840 0.218 0.000 0.863 539 L CB 0.766 42.958 42.059 0.223 0.000 1.245 539 L HN 0.493 nan 8.230 nan 0.000 0.432 540 V N 2.973 122.983 119.914 0.160 0.000 2.715 540 V HA 0.126 4.239 4.120 -0.012 0.000 0.299 540 V C 1.134 177.188 176.094 -0.066 0.000 1.054 540 V CA -0.535 61.810 62.300 0.075 0.000 1.077 540 V CB 0.935 32.871 31.823 0.189 0.000 0.972 540 V HN 0.879 nan 8.190 nan 0.000 0.484 541 S N 2.440 118.045 115.700 -0.158 0.000 3.245 541 S HA -0.142 4.320 4.470 -0.012 0.000 0.306 541 S C 0.304 174.769 174.600 -0.226 0.000 0.878 541 S CA 0.578 58.616 58.200 -0.270 0.000 1.354 541 S CB -0.766 62.120 63.200 -0.524 0.000 0.969 541 S HN 1.383 nan 8.310 nan 0.000 0.493 542 A N 1.802 124.577 122.820 -0.075 0.000 2.322 542 A HA 0.857 5.170 4.320 -0.012 0.000 0.327 542 A C 0.680 178.255 177.584 -0.015 0.000 1.134 542 A CA -0.093 51.936 52.037 -0.014 0.000 0.831 542 A CB 0.985 20.028 19.000 0.070 0.000 1.288 542 A HN 0.903 nan 8.150 nan 0.000 0.472 543 G N -0.801 107.994 108.800 -0.007 0.000 2.432 543 G HA2 0.525 4.478 3.960 -0.012 0.000 0.257 543 G HA3 0.525 4.478 3.960 -0.012 0.000 0.257 543 G C -0.994 173.923 174.900 0.028 0.000 1.238 543 G CA 0.024 45.112 45.100 -0.018 0.000 0.838 543 G HN 1.117 nan 8.290 nan 0.000 0.547 544 L N 0.719 121.965 121.223 0.039 0.000 2.543 544 L HA 0.761 5.094 4.340 -0.012 0.000 0.265 544 L C -0.856 176.082 176.870 0.113 0.000 0.945 544 L CA -0.707 54.203 54.840 0.116 0.000 0.869 544 L CB 2.319 44.467 42.059 0.148 0.000 1.294 544 L HN 0.776 nan 8.230 nan 0.000 0.405 545 E N 3.864 124.161 120.200 0.161 0.000 2.430 545 E HA 0.681 5.023 4.350 -0.012 0.000 0.279 545 E C -2.237 174.576 176.600 0.356 0.000 1.003 545 E CA -0.437 56.072 56.400 0.182 0.000 0.801 545 E CB 1.681 31.384 29.700 0.005 0.000 1.313 545 E HN 0.380 nan 8.360 nan 0.000 0.459 546 F N 1.853 121.923 119.950 0.200 0.000 2.561 546 F HA 0.384 4.904 4.527 -0.012 0.000 0.313 546 F C -1.340 174.530 175.800 0.116 0.000 1.126 546 F CA -0.929 57.158 58.000 0.146 0.000 0.918 546 F CB 1.941 41.001 39.000 0.099 0.000 1.199 546 F HN 0.499 nan 8.300 nan 0.000 0.444 547 D N 7.728 127.770 120.400 -0.597 0.000 2.347 547 D HA 0.329 4.962 4.640 -0.012 0.000 0.235 547 D C -1.759 174.211 176.300 -0.549 0.000 1.149 547 D CA -2.509 51.114 54.000 -0.628 0.000 0.850 547 D CB 1.725 42.006 40.800 -0.864 0.000 1.061 547 D HN 0.189 nan 8.370 nan 0.000 0.487 548 P HA -0.173 nan 4.420 nan 0.000 0.215 548 P C 1.562 178.825 177.300 -0.062 0.000 1.153 548 P CA 0.506 63.607 63.100 0.002 0.000 0.853 548 P CB 0.417 32.148 31.700 0.052 0.000 0.788 549 V N 0.617 120.456 119.914 -0.125 0.000 2.223 549 V HA -0.189 3.923 4.120 -0.012 0.000 0.244 549 V C 2.811 178.827 176.094 -0.131 0.000 1.045 549 V CA 2.642 64.877 62.300 -0.107 0.000 1.000 549 V CB -1.536 30.216 31.823 -0.117 0.000 0.635 549 V HN 0.231 nan 8.190 nan 0.000 0.445 550 S N -0.991 114.578 115.700 -0.218 0.000 2.603 550 S HA -0.097 4.365 4.470 -0.012 0.000 0.229 550 S C 0.982 175.452 174.600 -0.217 0.000 0.972 550 S CA 0.276 58.350 58.200 -0.210 0.000 0.935 550 S CB -0.637 62.407 63.200 -0.260 0.000 0.769 550 S HN 0.602 nan 8.310 nan 0.000 0.536 551 K N 0.711 120.963 120.400 -0.247 0.000 3.100 551 K HA -0.218 4.095 4.320 -0.012 0.000 0.261 551 K C -0.048 176.394 176.600 -0.264 0.000 0.920 551 K CA 0.590 56.792 56.287 -0.141 0.000 0.683 551 K CB -1.434 31.162 32.500 0.160 0.000 1.349 551 K HN 0.621 nan 8.250 nan 0.000 0.473 552 Q N -0.638 118.721 119.800 -0.734 0.000 2.433 552 Q HA 0.665 4.998 4.340 -0.012 0.000 0.279 552 Q C -0.472 174.944 176.000 -0.973 0.000 1.105 552 Q CA -0.601 54.849 55.803 -0.588 0.000 0.815 552 Q CB 2.502 31.033 28.738 -0.346 0.000 1.403 552 Q HN 0.323 nan 8.270 nan 0.000 0.435 553 G N 1.656 109.899 108.800 -0.929 0.000 2.718 553 G HA2 0.537 4.490 3.960 -0.012 0.000 0.295 553 G HA3 0.537 4.490 3.960 -0.012 0.000 0.295 553 G C -1.263 173.287 174.900 -0.583 0.000 1.421 553 G CA -0.479 44.164 45.100 -0.762 0.000 0.902 553 G HN 0.445 nan 8.290 nan 0.000 0.501 554 I N 0.290 120.805 120.570 -0.093 0.000 2.707 554 I HA 0.547 4.710 4.170 -0.012 0.000 0.309 554 I C -0.232 175.996 176.117 0.186 0.000 1.001 554 I CA -1.145 60.166 61.300 0.019 0.000 1.129 554 I CB 1.710 39.658 38.000 -0.086 0.000 1.308 554 I HN 0.314 nan 8.210 nan 0.000 0.466 555 I N 5.151 125.807 120.570 0.145 0.000 2.466 555 I HA 0.229 4.391 4.170 -0.012 0.000 0.279 555 I C -0.830 175.294 176.117 0.012 0.000 1.033 555 I CA -0.516 60.866 61.300 0.137 0.000 1.123 555 I CB 1.931 40.053 38.000 0.203 0.000 1.237 555 I HN 0.201 nan 8.210 nan 0.000 0.460 556 L N 6.539 127.748 121.223 -0.022 0.000 2.257 556 L HA 0.571 4.904 4.340 -0.012 0.000 0.290 556 L C 0.971 177.852 176.870 0.019 0.000 1.044 556 L CA 0.995 55.784 54.840 -0.086 0.000 0.810 556 L CB 0.256 42.234 42.059 -0.134 0.000 1.193 556 L HN 0.900 nan 8.230 nan 0.000 0.425 557 G N 4.282 113.124 108.800 0.069 0.000 2.596 557 G HA2 0.049 4.002 3.960 -0.012 0.000 0.295 557 G HA3 0.049 4.002 3.960 -0.012 0.000 0.295 557 G C 0.378 175.353 174.900 0.123 0.000 1.240 557 G CA 0.075 45.253 45.100 0.130 0.000 0.985 557 G HN 1.973 nan 8.290 nan 0.000 0.555 558 G N -2.454 106.410 108.800 0.107 0.000 2.650 558 G HA2 0.578 4.531 3.960 -0.012 0.000 0.686 558 G HA3 0.578 4.531 3.960 -0.012 0.000 0.686 558 G C 0.401 175.359 174.900 0.098 0.000 1.205 558 G CA 0.545 45.698 45.100 0.089 0.000 0.781 558 G HN 2.486 nan 8.290 nan 0.000 0.648 559 G N -0.841 108.091 108.800 0.221 0.000 2.552 559 G HA2 0.853 4.806 3.960 -0.012 0.000 0.324 559 G HA3 0.853 4.806 3.960 -0.012 0.000 0.324 559 G C -0.257 174.757 174.900 0.190 0.000 1.217 559 G CA -1.064 44.145 45.100 0.182 0.000 0.989 559 G HN 0.709 nan 8.290 nan 0.000 0.490 560 F N -1.060 118.994 119.950 0.173 0.000 2.461 560 F HA 0.335 4.856 4.527 -0.011 0.000 0.332 560 F C 1.631 177.498 175.800 0.111 0.000 1.073 560 F CA -1.040 57.017 58.000 0.095 0.000 1.017 560 F CB 1.952 40.981 39.000 0.047 0.000 1.301 560 F HN 0.155 nan 8.300 nan 0.000 0.492 561 M N 0.715 120.485 119.600 0.284 0.000 2.628 561 M HA -0.053 4.420 4.480 -0.012 0.000 0.232 561 M C 0.792 177.184 176.300 0.155 0.000 1.128 561 M CA 0.367 55.767 55.300 0.167 0.000 1.040 561 M CB -0.516 32.133 32.600 0.081 0.000 1.608 561 M HN 0.501 nan 8.290 nan 0.000 0.507 562 D N -0.332 120.189 120.400 0.201 0.000 2.349 562 D HA -0.119 4.513 4.640 -0.012 0.000 0.224 562 D C 0.349 176.782 176.300 0.222 0.000 1.029 562 D CA 0.263 54.369 54.000 0.177 0.000 0.879 562 D CB -0.259 40.648 40.800 0.179 0.000 0.906 562 D HN 0.362 nan 8.370 nan 0.000 0.528 563 Q N -1.169 118.758 119.800 0.212 0.000 2.461 563 Q HA -0.213 4.120 4.340 -0.012 0.000 0.273 563 Q C 0.007 176.176 176.000 0.281 0.000 1.163 563 Q CA 1.208 57.112 55.803 0.169 0.000 0.929 563 Q CB -2.059 26.729 28.738 0.083 0.000 1.334 563 Q HN 0.442 nan 8.270 nan 0.000 0.499 564 T N -2.992 111.777 114.554 0.359 0.000 3.467 564 T HA 0.037 4.380 4.350 -0.012 0.000 0.258 564 T C 0.420 175.363 174.700 0.406 0.000 0.999 564 T CA 0.514 62.919 62.100 0.508 0.000 1.148 564 T CB 0.430 69.563 68.868 0.441 0.000 1.186 564 T HN 0.153 nan 8.240 nan 0.000 0.401 565 T N 3.335 118.039 114.554 0.249 0.000 2.916 565 T HA 0.483 4.826 4.350 -0.012 0.000 0.303 565 T C -0.445 174.200 174.700 -0.091 0.000 1.025 565 T CA 0.014 62.172 62.100 0.096 0.000 1.142 565 T CB 0.736 69.662 68.868 0.096 0.000 0.947 565 T HN 0.042 nan 8.240 nan 0.000 0.544 566 V N 2.801 122.666 119.914 -0.082 0.000 2.588 566 V HA 0.417 4.530 4.120 -0.012 0.000 0.304 566 V C 0.325 176.339 176.094 -0.134 0.000 1.042 566 V CA -1.057 61.186 62.300 -0.095 0.000 0.877 566 V CB 2.021 33.893 31.823 0.083 0.000 0.996 566 V HN 0.968 nan 8.190 nan 0.000 0.425 567 S N 2.452 118.041 115.700 -0.185 0.000 2.533 567 S HA 0.074 4.537 4.470 -0.012 0.000 0.282 567 S C 0.735 175.412 174.600 0.128 0.000 1.304 567 S CA 0.055 58.245 58.200 -0.016 0.000 1.063 567 S CB 0.400 63.650 63.200 0.083 0.000 0.881 567 S HN 0.933 nan 8.310 nan 0.000 0.493 568 D N 3.014 123.522 120.400 0.179 0.000 2.395 568 D HA 0.132 4.765 4.640 -0.012 0.000 0.213 568 D C -0.261 176.247 176.300 0.347 0.000 1.110 568 D CA -0.128 54.022 54.000 0.250 0.000 0.835 568 D CB 0.118 41.033 40.800 0.192 0.000 0.965 568 D HN 0.231 nan 8.370 nan 0.000 0.505 569 K N 1.065 121.640 120.400 0.291 0.000 2.201 569 K HA 0.628 4.940 4.320 -0.012 0.000 0.278 569 K C -0.237 176.429 176.600 0.111 0.000 1.027 569 K CA -0.617 55.821 56.287 0.253 0.000 0.909 569 K CB 1.867 34.509 32.500 0.236 0.000 1.062 569 K HN 0.113 nan 8.250 nan 0.000 0.465 570 A N 4.654 127.482 122.820 0.013 0.000 2.274 570 A HA 0.598 4.911 4.320 -0.012 0.000 0.309 570 A C -0.202 177.316 177.584 -0.109 0.000 1.226 570 A CA -0.679 51.210 52.037 -0.247 0.000 0.853 570 A CB 0.131 18.723 19.000 -0.680 0.000 1.146 570 A HN 0.702 nan 8.150 nan 0.000 0.518 571 I N 3.572 124.082 120.570 -0.100 0.000 2.433 571 I HA 0.357 4.520 4.170 -0.012 0.000 0.292 571 I C -0.608 175.543 176.117 0.057 0.000 1.001 571 I CA -0.383 60.884 61.300 -0.054 0.000 1.119 571 I CB 1.760 39.651 38.000 -0.183 0.000 1.289 571 I HN 0.510 nan 8.210 nan 0.000 0.438 572 I N 6.505 127.111 120.570 0.060 0.000 2.359 572 I HA 0.412 4.575 4.170 -0.012 0.000 0.294 572 I C -0.635 175.567 176.117 0.141 0.000 0.987 572 I CA -0.628 60.696 61.300 0.040 0.000 1.225 572 I CB 1.091 39.087 38.000 -0.006 0.000 1.366 572 I HN 0.408 nan 8.210 nan 0.000 0.466 573 F N 4.147 124.164 119.950 0.111 0.000 2.593 573 F HA 0.816 5.335 4.527 -0.012 0.000 0.320 573 F C -0.745 175.163 175.800 0.181 0.000 1.060 573 F CA -1.323 56.761 58.000 0.140 0.000 0.940 573 F CB 1.308 40.405 39.000 0.163 0.000 1.268 573 F HN 0.225 nan 8.300 nan 0.000 0.475 574 K N 1.368 122.004 120.400 0.393 0.000 2.156 574 K HA 0.449 4.762 4.320 -0.012 0.000 0.254 574 K C -2.245 174.672 176.600 0.527 0.000 0.950 574 K CA -0.669 55.811 56.287 0.322 0.000 0.849 574 K CB 1.180 33.784 32.500 0.173 0.000 1.100 574 K HN 0.752 nan 8.250 nan 0.000 0.434 575 Y N 2.813 123.343 120.300 0.383 0.000 2.388 575 Y HA 0.358 4.901 4.550 -0.012 0.000 0.328 575 Y C -1.277 174.731 175.900 0.179 0.000 0.963 575 Y CA -1.378 56.905 58.100 0.306 0.000 1.240 575 Y CB 0.942 39.602 38.460 0.334 0.000 1.118 575 Y HN 0.679 nan 8.280 nan 0.000 0.484 576 D N 4.511 124.757 120.400 -0.256 0.000 2.359 576 D HA 0.421 5.054 4.640 -0.012 0.000 0.230 576 D C 0.533 176.482 176.300 -0.586 0.000 1.118 576 D CA 0.246 54.044 54.000 -0.338 0.000 0.844 576 D CB 1.701 42.425 40.800 -0.126 0.000 1.059 576 D HN 0.720 nan 8.370 nan 0.000 0.493 577 A N 3.951 126.376 122.820 -0.658 0.000 1.975 577 A HA -0.052 4.261 4.320 -0.012 0.000 0.215 577 A C 1.800 179.262 177.584 -0.205 0.000 1.170 577 A CA 0.809 52.556 52.037 -0.485 0.000 0.656 577 A CB -0.208 18.598 19.000 -0.324 0.000 0.821 577 A HN 0.655 nan 8.150 nan 0.000 0.449 578 E N 0.415 120.519 120.200 -0.159 0.000 2.051 578 E HA -0.156 4.187 4.350 -0.012 0.000 0.192 578 E C 0.585 177.139 176.600 -0.077 0.000 0.991 578 E CA 0.542 56.887 56.400 -0.091 0.000 0.799 578 E CB -0.199 29.459 29.700 -0.069 0.000 0.748 578 E HN 0.533 nan 8.360 nan 0.000 0.449 579 N N 0.326 118.975 118.700 -0.086 0.000 2.440 579 N HA -0.029 4.704 4.740 -0.012 0.000 0.265 579 N C -0.331 175.148 175.510 -0.051 0.000 1.239 579 N CA 0.371 53.386 53.050 -0.058 0.000 0.909 579 N CB 1.300 39.757 38.487 -0.050 0.000 1.066 579 N HN 0.089 nan 8.380 nan 0.000 0.474 580 A N 2.400 125.201 122.820 -0.031 0.000 2.382 580 A HA 0.055 4.368 4.320 -0.012 0.000 0.228 580 A C 1.518 179.097 177.584 -0.009 0.000 1.217 580 A CA 0.610 52.635 52.037 -0.019 0.000 0.923 580 A CB -0.105 18.883 19.000 -0.021 0.000 0.979 580 A HN 0.732 nan 8.150 nan 0.000 0.515 581 T N -3.443 111.106 114.554 -0.009 0.000 3.015 581 T HA 0.221 4.564 4.350 -0.012 0.000 0.250 581 T C 0.521 175.218 174.700 -0.004 0.000 1.057 581 T CA 0.744 62.841 62.100 -0.005 0.000 1.066 581 T CB 0.104 68.970 68.868 -0.004 0.000 0.959 581 T HN 0.346 nan 8.240 nan 0.000 0.488 582 E N 1.706 121.904 120.200 -0.004 0.000 3.428 582 E HA 0.213 4.556 4.350 -0.012 0.000 0.286 582 E C -2.350 174.255 176.600 0.009 0.000 1.204 582 E CA -1.452 54.947 56.400 -0.002 0.000 1.015 582 E CB 1.403 31.102 29.700 -0.001 0.000 1.370 582 E HN 0.129 nan 8.360 nan 0.000 0.391 583 P HA 0.049 nan 4.420 nan 0.000 0.233 583 P C 0.286 177.675 177.300 0.149 0.000 1.167 583 P CA 0.274 63.404 63.100 0.049 0.000 0.770 583 P CB 0.467 32.242 31.700 0.125 0.000 0.837 584 I N 1.049 121.675 120.570 0.094 0.000 2.418 584 I HA 0.257 4.420 4.170 -0.012 0.000 0.287 584 I C 0.121 176.267 176.117 0.048 0.000 1.008 584 I CA -0.600 60.754 61.300 0.089 0.000 1.104 584 I CB 1.509 39.448 38.000 -0.101 0.000 1.264 584 I HN -0.161 nan 8.210 nan 0.000 0.438 585 T N 2.667 117.305 114.554 0.139 0.000 2.881 585 T HA 0.592 4.935 4.350 -0.012 0.000 0.290 585 T C -0.315 174.493 174.700 0.181 0.000 1.000 585 T CA -0.730 61.442 62.100 0.119 0.000 0.978 585 T CB 2.006 70.934 68.868 0.100 0.000 0.997 585 T HN 0.117 nan 8.240 nan 0.000 0.443 586 V N 4.670 124.678 119.914 0.157 0.000 2.479 586 V HA 0.161 4.274 4.120 -0.012 0.000 0.281 586 V C 1.143 177.319 176.094 0.137 0.000 1.031 586 V CA 0.011 62.419 62.300 0.181 0.000 1.038 586 V CB -0.297 31.629 31.823 0.172 0.000 0.981 586 V HN 0.879 nan 8.190 nan 0.000 0.478 587 I N 3.169 123.819 120.570 0.134 0.000 2.956 587 I HA 0.166 4.329 4.170 -0.012 0.000 0.233 587 I C 1.180 177.340 176.117 0.072 0.000 1.054 587 I CA 0.572 61.926 61.300 0.090 0.000 1.456 587 I CB 0.158 38.200 38.000 0.071 0.000 1.297 587 I HN 0.457 nan 8.210 nan 0.000 0.448 588 K N 1.251 121.689 120.400 0.064 0.000 2.328 588 K HA 0.408 4.721 4.320 -0.012 0.000 0.246 588 K C -1.132 175.494 176.600 0.043 0.000 0.955 588 K CA -0.603 55.716 56.287 0.054 0.000 0.817 588 K CB 1.714 34.243 32.500 0.049 0.000 1.208 588 K HN 0.003 nan 8.250 nan 0.000 0.432 589 K N 4.466 124.894 120.400 0.046 0.000 2.592 589 K HA 0.303 4.615 4.320 -0.012 0.000 0.212 589 K C -0.360 176.288 176.600 0.079 0.000 1.013 589 K CA -0.385 55.921 56.287 0.031 0.000 1.034 589 K CB 0.773 33.284 32.500 0.018 0.000 1.292 589 K HN 0.384 nan 8.250 nan 0.000 0.521 590 L N 1.223 122.510 121.223 0.106 0.000 2.475 590 L HA 0.263 4.596 4.340 -0.012 0.000 0.253 590 L C 0.290 177.328 176.870 0.280 0.000 1.198 590 L CA -0.297 54.663 54.840 0.199 0.000 0.814 590 L CB 0.318 42.543 42.059 0.276 0.000 1.134 590 L HN 0.558 nan 8.230 nan 0.000 0.478 591 Q N 0.944 120.930 119.800 0.309 0.000 2.406 591 Q HA 0.282 4.614 4.340 -0.012 0.000 0.244 591 Q C -1.688 174.386 176.000 0.124 0.000 0.884 591 Q CA -0.486 55.483 55.803 0.276 0.000 0.813 591 Q CB 1.331 30.164 28.738 0.159 0.000 1.368 591 Q HN 0.727 nan 8.270 nan 0.000 0.439 592 H N 3.745 122.740 119.070 -0.124 0.000 2.600 592 H HA 0.371 4.919 4.556 -0.013 0.000 0.357 592 H C -1.993 173.170 175.328 -0.276 0.000 1.106 592 H CA -2.387 53.380 56.048 -0.469 0.000 1.193 592 H CB 2.143 31.202 29.762 -1.172 0.000 1.594 592 H HN 0.412 nan 8.280 nan 0.000 0.526 593 P HA -0.161 nan 4.420 nan 0.000 0.222 593 P C 0.907 178.282 177.300 0.124 0.000 1.142 593 P CA 1.140 64.312 63.100 0.120 0.000 0.788 593 P CB 0.259 31.992 31.700 0.054 0.000 0.767 594 L N -2.973 118.304 121.223 0.090 0.000 2.591 594 L HA 0.118 4.450 4.340 -0.012 0.000 0.228 594 L C 1.535 178.522 176.870 0.195 0.000 1.133 594 L CA 0.314 55.146 54.840 -0.013 0.000 0.880 594 L CB -0.424 41.440 42.059 -0.325 0.000 1.033 594 L HN 0.017 nan 8.230 nan 0.000 0.450 595 F N -0.832 119.206 119.950 0.147 0.000 2.754 595 F HA 0.032 4.553 4.527 -0.011 0.000 0.297 595 F C 1.597 177.490 175.800 0.155 0.000 1.122 595 F CA -0.289 57.791 58.000 0.133 0.000 1.400 595 F CB 0.418 39.496 39.000 0.129 0.000 1.117 595 F HN 0.075 nan 8.300 nan 0.000 0.587 596 Q N 2.740 122.741 119.800 0.335 0.000 2.815 596 Q HA 0.108 4.441 4.340 -0.012 0.000 0.235 596 Q C -0.602 175.566 176.000 0.280 0.000 1.354 596 Q CA -0.015 55.934 55.803 0.244 0.000 0.953 596 Q CB 0.051 28.880 28.738 0.152 0.000 1.613 596 Q HN 0.326 nan 8.270 nan 0.000 0.572 597 R N 1.830 122.498 120.500 0.279 0.000 2.740 597 R HA 0.350 4.683 4.340 -0.012 0.000 0.282 597 R C -1.397 175.070 176.300 0.279 0.000 0.969 597 R CA -0.903 55.370 56.100 0.288 0.000 0.918 597 R CB 1.547 31.963 30.300 0.193 0.000 1.175 597 R HN 0.334 nan 8.270 nan 0.000 0.464 598 Y N -0.012 120.402 120.300 0.190 0.000 2.326 598 Y HA 0.391 4.934 4.550 -0.012 0.000 0.331 598 Y C 0.576 176.594 175.900 0.196 0.000 0.962 598 Y CA 0.244 58.462 58.100 0.197 0.000 1.167 598 Y CB 1.647 40.276 38.460 0.281 0.000 1.148 598 Y HN 0.957 nan 8.280 nan 0.000 0.463 599 G N 3.292 111.974 108.800 -0.197 0.000 2.142 599 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.225 599 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.225 599 G C -0.127 174.742 174.900 -0.051 0.000 1.015 599 G CA 0.174 45.209 45.100 -0.108 0.000 0.716 599 G HN 1.025 nan 8.290 nan 0.000 0.508 600 S N -0.743 114.937 115.700 -0.034 0.000 2.655 600 S HA 0.806 5.269 4.470 -0.012 0.000 0.265 600 S C -0.213 174.308 174.600 -0.132 0.000 1.240 600 S CA -0.434 57.769 58.200 0.004 0.000 0.986 600 S CB 2.053 65.269 63.200 0.027 0.000 0.985 600 S HN 0.403 nan 8.310 nan 0.000 0.562 601 Q N 0.658 120.421 119.800 -0.061 0.000 2.289 601 Q HA 0.531 4.864 4.340 -0.012 0.000 0.270 601 Q C -0.660 175.335 176.000 -0.008 0.000 1.038 601 Q CA -0.426 55.310 55.803 -0.112 0.000 0.812 601 Q CB 2.056 30.636 28.738 -0.264 0.000 1.300 601 Q HN 0.898 nan 8.270 nan 0.000 0.427 602 I N -1.942 118.597 120.570 -0.051 0.000 2.797 602 I HA 0.798 4.960 4.170 -0.012 0.000 0.307 602 I C -0.712 175.339 176.117 -0.109 0.000 1.033 602 I CA -0.935 60.310 61.300 -0.092 0.000 1.071 602 I CB 2.613 40.523 38.000 -0.150 0.000 1.255 602 I HN 0.366 nan 8.210 nan 0.000 0.445 603 K N 3.008 123.307 120.400 -0.168 0.000 2.578 603 K HA 0.398 4.711 4.320 -0.012 0.000 0.269 603 K C -2.066 174.409 176.600 -0.208 0.000 0.941 603 K CA -0.670 55.534 56.287 -0.138 0.000 0.847 603 K CB 2.240 34.724 32.500 -0.028 0.000 1.397 603 K HN 0.642 nan 8.250 nan 0.000 0.422 604 Y N 4.045 124.323 120.300 -0.038 0.000 2.436 604 Y HA 0.139 4.682 4.550 -0.012 0.000 0.343 604 Y C 1.405 177.259 175.900 -0.077 0.000 1.008 604 Y CA -0.200 57.863 58.100 -0.061 0.000 1.241 604 Y CB 0.477 38.904 38.460 -0.054 0.000 1.153 604 Y HN 0.476 nan 8.280 nan 0.000 0.521 605 I N 1.245 121.813 120.570 -0.004 0.000 2.286 605 I HA -0.094 4.068 4.170 -0.012 0.000 0.245 605 I C 0.754 176.877 176.117 0.010 0.000 1.104 605 I CA 0.927 62.161 61.300 -0.111 0.000 1.397 605 I CB -0.288 37.426 38.000 -0.477 0.000 1.072 605 I HN 0.581 nan 8.210 nan 0.000 0.417 606 T N -3.777 110.817 114.554 0.067 0.000 2.843 606 T HA 0.335 4.678 4.350 -0.012 0.000 0.302 606 T C -2.467 172.265 174.700 0.054 0.000 1.232 606 T CA -1.568 60.576 62.100 0.075 0.000 1.009 606 T CB 1.637 70.567 68.868 0.103 0.000 1.254 606 T HN -0.325 nan 8.240 nan 0.000 0.504 607 P HA 0.074 nan 4.420 nan 0.000 0.229 607 P C 1.002 178.236 177.300 -0.109 0.000 1.150 607 P CA 0.718 63.691 63.100 -0.211 0.000 0.765 607 P CB 0.138 31.732 31.700 -0.176 0.000 0.783 608 R N -1.671 118.841 120.500 0.021 0.000 2.287 608 R HA 0.195 4.528 4.340 -0.012 0.000 0.197 608 R C 0.621 176.992 176.300 0.118 0.000 0.900 608 R CA 0.089 56.224 56.100 0.059 0.000 1.052 608 R CB 0.463 30.793 30.300 0.050 0.000 1.117 608 R HN 0.008 nan 8.270 nan 0.000 0.568 609 K N 1.426 121.910 120.400 0.141 0.000 2.358 609 K HA 0.249 4.562 4.320 -0.012 0.000 0.260 609 K C -1.647 174.999 176.600 0.076 0.000 0.956 609 K CA -0.564 55.785 56.287 0.104 0.000 0.834 609 K CB 1.446 34.001 32.500 0.091 0.000 1.102 609 K HN -0.158 nan 8.250 nan 0.000 0.431 610 L N 5.981 127.202 121.223 -0.003 0.000 2.265 610 L HA 0.403 4.736 4.340 -0.012 0.000 0.289 610 L C -1.262 175.512 176.870 -0.161 0.000 1.033 610 L CA -0.686 54.037 54.840 -0.195 0.000 0.814 610 L CB 0.968 42.824 42.059 -0.338 0.000 1.203 610 L HN 0.592 nan 8.230 nan 0.000 0.423 611 L N 6.364 127.479 121.223 -0.181 0.000 2.380 611 L HA 0.461 4.794 4.340 -0.012 0.000 0.273 611 L C -0.602 176.204 176.870 -0.107 0.000 1.138 611 L CA 0.568 55.329 54.840 -0.133 0.000 0.832 611 L CB 0.454 42.431 42.059 -0.136 0.000 1.124 611 L HN 0.564 nan 8.230 nan 0.000 0.454 612 I N 5.625 126.157 120.570 -0.063 0.000 2.418 612 I HA 0.423 4.586 4.170 -0.012 0.000 0.287 612 I C -0.988 175.109 176.117 -0.032 0.000 1.008 612 I CA -0.763 60.513 61.300 -0.040 0.000 1.104 612 I CB 1.785 39.779 38.000 -0.010 0.000 1.264 612 I HN 0.218 nan 8.210 nan 0.000 0.438 613 V N 5.034 124.956 119.914 0.015 0.000 2.540 613 V HA 0.786 4.899 4.120 -0.012 0.000 0.302 613 V C 0.714 176.849 176.094 0.068 0.000 1.035 613 V CA -0.294 62.008 62.300 0.003 0.000 0.873 613 V CB 1.150 33.003 31.823 0.050 0.000 0.992 613 V HN 1.073 nan 8.190 nan 0.000 0.428 614 G N 3.225 111.920 108.800 -0.175 0.000 2.591 614 G HA2 0.331 4.284 3.960 -0.012 0.000 0.278 614 G HA3 0.331 4.284 3.960 -0.012 0.000 0.278 614 G C 0.545 175.409 174.900 -0.060 0.000 1.293 614 G CA -0.041 44.960 45.100 -0.165 0.000 0.930 614 G HN 2.656 nan 8.290 nan 0.000 0.562 615 G N -3.482 105.407 108.800 0.148 0.000 2.663 615 G HA2 0.510 4.463 3.960 -0.012 0.000 0.686 615 G HA3 0.510 4.463 3.960 -0.012 0.000 0.686 615 G C 0.222 175.252 174.900 0.217 0.000 1.288 615 G CA 0.670 45.878 45.100 0.180 0.000 0.836 615 G HN 2.930 nan 8.290 nan 0.000 0.584 616 T N -2.591 112.189 114.554 0.377 0.000 2.870 616 T HA 0.899 5.242 4.350 -0.012 0.000 0.277 616 T C 0.289 175.199 174.700 0.349 0.000 1.000 616 T CA 0.334 62.688 62.100 0.423 0.000 0.982 616 T CB 2.017 71.166 68.868 0.468 0.000 1.249 616 T HN 2.336 nan 8.240 nan 0.000 0.589 617 S N -0.146 115.571 115.700 0.028 0.000 2.537 617 S HA 0.560 5.023 4.470 -0.012 0.000 0.271 617 S C -2.606 171.657 174.600 -0.562 0.000 1.148 617 S CA -1.233 56.855 58.200 -0.187 0.000 0.868 617 S CB 1.781 64.959 63.200 -0.037 0.000 1.115 617 S HN 0.546 nan 8.310 nan 0.000 0.461 618 P HA 0.121 nan 4.420 nan 0.000 0.245 618 P C 1.055 178.333 177.300 -0.037 0.000 1.206 618 P CA 0.442 63.204 63.100 -0.563 0.000 0.781 618 P CB 0.018 31.630 31.700 -0.145 0.000 0.994 619 S N -1.876 113.758 115.700 -0.110 0.000 2.478 619 S HA 0.430 4.893 4.470 -0.012 0.000 0.222 619 S C 1.089 175.506 174.600 -0.305 0.000 1.008 619 S CA 0.777 58.908 58.200 -0.114 0.000 0.928 619 S CB -0.467 62.657 63.200 -0.126 0.000 0.781 619 S HN 0.280 nan 8.310 nan 0.000 0.518 620 G N 0.277 108.698 108.800 -0.630 0.000 2.441 620 G HA2 0.340 4.293 3.960 -0.012 0.000 0.222 620 G HA3 0.340 4.293 3.960 -0.012 0.000 0.222 620 G C -2.175 172.211 174.900 -0.856 0.000 1.254 620 G CA -0.808 43.684 45.100 -1.012 0.000 0.959 620 G HN 0.342 nan 8.290 nan 0.000 0.474 621 L N 0.504 121.402 121.223 -0.541 0.000 2.356 621 L HA 0.610 4.942 4.340 -0.012 0.000 0.277 621 L C -0.489 176.282 176.870 -0.164 0.000 0.996 621 L CA -0.689 54.016 54.840 -0.226 0.000 0.822 621 L CB 1.833 43.834 42.059 -0.097 0.000 1.256 621 L HN 0.433 nan 8.230 nan 0.000 0.413 622 F N 1.412 121.384 119.950 0.036 0.000 2.490 622 F HA 0.148 4.668 4.527 -0.011 0.000 0.336 622 F C 0.743 176.625 175.800 0.137 0.000 1.178 622 F CA 0.243 58.280 58.000 0.062 0.000 1.301 622 F CB 0.539 39.590 39.000 0.086 0.000 1.175 622 F HN 0.590 nan 8.300 nan 0.000 0.593 623 D N -0.623 119.894 120.400 0.195 0.000 2.784 623 D HA 0.377 5.010 4.640 -0.012 0.000 0.256 623 D C 0.580 176.629 176.300 -0.418 0.000 1.129 623 D CA -0.761 53.174 54.000 -0.108 0.000 1.102 623 D CB 0.468 41.145 40.800 -0.205 0.000 1.330 623 D HN 0.292 nan 8.370 nan 0.000 0.626 624 R N -1.030 118.877 120.500 -0.987 0.000 2.159 624 R HA -0.047 4.286 4.340 -0.012 0.000 0.237 624 R C 1.757 177.896 176.300 -0.268 0.000 1.131 624 R CA 2.002 57.664 56.100 -0.730 0.000 0.982 624 R CB -0.552 29.269 30.300 -0.800 0.000 0.868 624 R HN 0.725 nan 8.270 nan 0.000 0.453 625 T N -1.533 112.900 114.554 -0.202 0.000 3.040 625 T HA -0.000 4.342 4.350 -0.012 0.000 0.252 625 T C 1.157 175.846 174.700 -0.019 0.000 1.064 625 T CA 0.628 62.671 62.100 -0.096 0.000 1.110 625 T CB 0.056 68.867 68.868 -0.095 0.000 0.921 625 T HN 0.252 nan 8.240 nan 0.000 0.480 626 N N 0.337 119.063 118.700 0.043 0.000 2.177 626 N HA 0.282 5.014 4.740 -0.012 0.000 0.218 626 N C 1.297 176.961 175.510 0.257 0.000 1.182 626 N CA -0.064 53.079 53.050 0.156 0.000 0.882 626 N CB -0.115 38.481 38.487 0.183 0.000 1.052 626 N HN 0.223 nan 8.380 nan 0.000 0.519 627 S N 0.403 116.198 115.700 0.157 0.000 2.382 627 S HA 0.150 4.612 4.470 -0.012 0.000 0.228 627 S C 0.624 175.157 174.600 -0.112 0.000 1.027 627 S CA 0.612 58.815 58.200 0.005 0.000 0.991 627 S CB -0.092 63.175 63.200 0.112 0.000 0.823 627 S HN 0.372 nan 8.310 nan 0.000 0.469 628 I N 2.155 122.702 120.570 -0.038 0.000 2.439 628 I HA 0.448 4.611 4.170 -0.012 0.000 0.283 628 I C -0.328 175.779 176.117 -0.016 0.000 1.023 628 I CA -0.501 60.771 61.300 -0.048 0.000 1.100 628 I CB 1.391 39.364 38.000 -0.045 0.000 1.238 628 I HN 0.171 nan 8.210 nan 0.000 0.445 629 I N 2.536 123.099 120.570 -0.011 0.000 3.516 629 I HA 0.851 5.013 4.170 -0.012 0.000 0.297 629 I C -0.423 175.699 176.117 0.008 0.000 1.139 629 I CA -0.774 60.532 61.300 0.009 0.000 1.020 629 I CB 2.340 40.352 38.000 0.019 0.000 1.341 629 I HN 0.508 nan 8.210 nan 0.000 0.490 630 S N 1.552 117.269 115.700 0.028 0.000 2.546 630 S HA 0.683 5.145 4.470 -0.012 0.000 0.272 630 S C -1.383 173.256 174.600 0.065 0.000 1.140 630 S CA -0.664 57.550 58.200 0.024 0.000 0.920 630 S CB 1.933 65.145 63.200 0.020 0.000 1.083 630 S HN 0.831 nan 8.310 nan 0.000 0.476 631 L N 2.552 123.811 121.223 0.061 0.000 2.325 631 L HA 0.610 4.943 4.340 -0.012 0.000 0.281 631 L C -0.936 175.980 176.870 0.078 0.000 1.004 631 L CA -0.186 54.719 54.840 0.108 0.000 0.823 631 L CB 1.556 43.700 42.059 0.141 0.000 1.236 631 L HN 0.905 nan 8.230 nan 0.000 0.415 632 D N 6.985 127.442 120.400 0.096 0.000 2.365 632 D HA 0.220 4.852 4.640 -0.012 0.000 0.237 632 D C -1.905 174.447 176.300 0.087 0.000 1.190 632 D CA -1.714 52.340 54.000 0.090 0.000 0.867 632 D CB 1.947 42.797 40.800 0.083 0.000 1.050 632 D HN 0.379 nan 8.370 nan 0.000 0.491 633 P HA -0.218 nan 4.420 nan 0.000 0.212 633 P C 1.727 179.062 177.300 0.057 0.000 1.174 633 P CA 1.364 64.504 63.100 0.067 0.000 0.934 633 P CB 0.027 31.768 31.700 0.069 0.000 0.791 634 L N -2.192 119.058 121.223 0.044 0.000 2.056 634 L HA -0.005 4.328 4.340 -0.012 0.000 0.207 634 L C 1.920 178.818 176.870 0.046 0.000 1.078 634 L CA 2.319 57.181 54.840 0.037 0.000 0.749 634 L CB -2.589 39.482 42.059 0.021 0.000 0.901 634 L HN -0.098 nan 8.230 nan 0.000 0.433 635 S N 0.294 116.025 115.700 0.052 0.000 2.382 635 S HA -0.147 4.316 4.470 -0.012 0.000 0.228 635 S C 0.597 175.237 174.600 0.067 0.000 1.027 635 S CA 1.128 59.361 58.200 0.054 0.000 0.991 635 S CB -0.354 62.879 63.200 0.055 0.000 0.823 635 S HN 0.626 nan 8.310 nan 0.000 0.469 636 E N 0.663 120.915 120.200 0.086 0.000 2.694 636 E HA -0.149 4.194 4.350 -0.012 0.000 0.272 636 E C -0.367 176.302 176.600 0.114 0.000 1.040 636 E CA 0.696 57.164 56.400 0.113 0.000 0.809 636 E CB -2.332 27.429 29.700 0.101 0.000 1.389 636 E HN 0.678 nan 8.360 nan 0.000 0.413 637 T N -1.414 113.202 114.554 0.103 0.000 2.797 637 T HA 0.683 5.026 4.350 -0.012 0.000 0.279 637 T C 0.192 174.951 174.700 0.098 0.000 0.991 637 T CA -0.949 61.205 62.100 0.091 0.000 0.979 637 T CB 1.566 70.476 68.868 0.069 0.000 0.943 637 T HN 0.170 nan 8.240 nan 0.000 0.444 638 L N 3.737 125.013 121.223 0.088 0.000 2.295 638 L HA 0.661 4.993 4.340 -0.012 0.000 0.285 638 L C 0.555 177.454 176.870 0.049 0.000 1.035 638 L CA -0.960 53.919 54.840 0.066 0.000 0.806 638 L CB 1.699 43.767 42.059 0.016 0.000 1.214 638 L HN 0.972 nan 8.230 nan 0.000 0.426 639 T N -1.224 113.360 114.554 0.049 0.000 2.841 639 T HA 0.337 4.680 4.350 -0.012 0.000 0.283 639 T C -0.180 174.540 174.700 0.033 0.000 1.000 639 T CA -0.693 61.433 62.100 0.044 0.000 0.977 639 T CB 1.854 70.759 68.868 0.063 0.000 0.979 639 T HN 0.511 nan 8.240 nan 0.000 0.446 640 S N 3.887 119.600 115.700 0.020 0.000 2.505 640 S HA 0.386 4.848 4.470 -0.012 0.000 0.276 640 S C 0.340 174.952 174.600 0.020 0.000 1.274 640 S CA -0.990 57.217 58.200 0.011 0.000 1.053 640 S CB -0.426 62.771 63.200 -0.004 0.000 0.919 640 S HN 0.632 nan 8.310 nan 0.000 0.490 641 I N 7.163 127.744 120.570 0.019 0.000 2.269 641 I HA 0.314 4.477 4.170 -0.012 0.000 0.293 641 I C -2.164 173.957 176.117 0.006 0.000 1.106 641 I CA -2.656 58.659 61.300 0.025 0.000 1.248 641 I CB -0.043 37.973 38.000 0.026 0.000 1.444 641 I HN 0.459 nan 8.210 nan 0.000 0.497 642 P HA 0.270 nan 4.420 nan 0.000 0.276 642 P C -0.259 177.035 177.300 -0.009 0.000 1.230 642 P CA -0.124 62.962 63.100 -0.024 0.000 0.776 642 P CB 1.267 32.948 31.700 -0.032 0.000 0.888 643 I N 2.272 122.836 120.570 -0.011 0.000 2.352 643 I HA 0.081 4.244 4.170 -0.012 0.000 0.290 643 I C 1.456 177.591 176.117 0.030 0.000 1.036 643 I CA -0.479 60.848 61.300 0.045 0.000 1.336 643 I CB 0.640 38.727 38.000 0.144 0.000 1.407 643 I HN 0.360 nan 8.210 nan 0.000 0.497 644 S N 5.820 121.546 115.700 0.044 0.000 2.566 644 S HA 0.050 4.513 4.470 -0.012 0.000 0.280 644 S C 1.213 175.845 174.600 0.054 0.000 1.343 644 S CA -0.285 57.932 58.200 0.029 0.000 1.036 644 S CB 0.944 64.164 63.200 0.033 0.000 0.866 644 S HN 0.752 nan 8.310 nan 0.000 0.526 645 R N 0.580 121.085 120.500 0.008 0.000 2.127 645 R HA -0.048 4.284 4.340 -0.012 0.000 0.238 645 R C 2.316 178.622 176.300 0.009 0.000 1.134 645 R CA 1.016 57.118 56.100 0.005 0.000 0.975 645 R CB -0.142 30.127 30.300 -0.051 0.000 0.865 645 R HN 0.636 nan 8.270 nan 0.000 0.447 646 R N 0.441 120.941 120.500 -0.000 0.000 2.299 646 R HA 0.025 4.357 4.340 -0.012 0.000 0.197 646 R C 1.466 177.759 176.300 -0.011 0.000 0.971 646 R CA 0.691 56.770 56.100 -0.035 0.000 1.030 646 R CB 0.146 30.434 30.300 -0.020 0.000 0.932 646 R HN 0.326 nan 8.270 nan 0.000 0.477 647 I N -1.578 119.049 120.570 0.096 0.000 3.300 647 I HA -0.100 4.063 4.170 -0.012 0.000 0.279 647 I C 2.154 178.377 176.117 0.177 0.000 1.172 647 I CA -0.022 61.388 61.300 0.183 0.000 1.431 647 I CB -0.392 37.725 38.000 0.195 0.000 1.240 647 I HN 0.203 nan 8.210 nan 0.000 0.453 648 W N 3.088 124.386 121.300 -0.003 0.000 2.338 648 W HA -0.181 4.472 4.660 -0.012 0.000 0.304 648 W C 1.794 178.318 176.519 0.008 0.000 1.212 648 W CA 1.861 59.213 57.345 0.012 0.000 1.264 648 W CB 0.125 29.585 29.460 -0.000 0.000 1.142 648 W HN 0.189 nan 8.180 nan 0.000 0.512 649 E N -0.450 119.761 120.200 0.019 0.000 2.127 649 E HA -0.130 4.212 4.350 -0.012 0.000 0.191 649 E C 1.582 178.115 176.600 -0.112 0.000 0.964 649 E CA 1.015 57.313 56.400 -0.171 0.000 0.832 649 E CB -0.128 29.263 29.700 -0.516 0.000 0.790 649 E HN 0.073 nan 8.360 nan 0.000 0.465 650 D N -0.477 119.807 120.400 -0.194 0.000 2.271 650 D HA 0.012 4.644 4.640 -0.012 0.000 0.206 650 D C 0.322 176.410 176.300 -0.353 0.000 0.967 650 D CA 0.810 54.623 54.000 -0.312 0.000 0.867 650 D CB 0.210 40.719 40.800 -0.485 0.000 0.960 650 D HN 0.111 nan 8.370 nan 0.000 0.509 651 H N -0.013 119.051 119.070 -0.010 0.000 2.472 651 H HA 0.381 4.930 4.556 -0.012 0.000 0.338 651 H C 0.004 175.310 175.328 -0.038 0.000 1.133 651 H CA -0.649 55.389 56.048 -0.017 0.000 1.216 651 H CB 1.301 31.055 29.762 -0.012 0.000 1.497 651 H HN -0.213 nan 8.280 nan 0.000 0.500 652 S N 2.764 118.525 115.700 0.102 0.000 2.481 652 S HA 0.136 4.599 4.470 -0.012 0.000 0.282 652 S C 0.230 174.829 174.600 -0.001 0.000 1.243 652 S CA -0.385 57.828 58.200 0.023 0.000 1.078 652 S CB -0.165 63.046 63.200 0.018 0.000 0.916 652 S HN 0.262 nan 8.310 nan 0.000 0.495 653 L N 4.217 125.414 121.223 -0.044 0.000 2.381 653 L HA 0.777 5.110 4.340 -0.012 0.000 0.274 653 L C -0.794 176.043 176.870 -0.055 0.000 0.988 653 L CA -0.431 54.375 54.840 -0.057 0.000 0.824 653 L CB 1.858 43.873 42.059 -0.073 0.000 1.263 653 L HN 0.724 nan 8.230 nan 0.000 0.410 654 M N 6.377 125.953 119.600 -0.039 0.000 2.291 654 M HA 0.379 4.852 4.480 -0.012 0.000 0.202 654 M C -1.854 174.441 176.300 -0.009 0.000 0.985 654 M CA -0.135 55.169 55.300 0.007 0.000 0.993 654 M CB 0.930 33.553 32.600 0.037 0.000 2.723 654 M HN 0.394 nan 8.290 nan 0.000 0.402 655 L N 3.468 124.656 121.223 -0.058 0.000 2.437 655 L HA 0.671 5.003 4.340 -0.012 0.000 0.243 655 L C 0.110 177.102 176.870 0.204 0.000 1.346 655 L CA -0.355 54.359 54.840 -0.210 0.000 1.233 655 L CB -0.747 41.014 42.059 -0.496 0.000 1.436 655 L HN 0.778 nan 8.230 nan 0.000 0.416 656 A N 0.355 123.345 122.820 0.284 0.000 2.408 656 A HA 0.653 4.965 4.320 -0.012 0.000 0.295 656 A C 0.719 178.241 177.584 -0.103 0.000 1.040 656 A CA 0.126 52.303 52.037 0.233 0.000 0.707 656 A CB 1.522 20.672 19.000 0.250 0.000 1.235 656 A HN 0.598 nan 8.150 nan 0.000 0.418 657 G N 1.122 109.574 108.800 -0.580 0.000 2.143 657 G HA2 -0.183 3.769 3.960 -0.012 0.000 0.248 657 G HA3 -0.183 3.769 3.960 -0.012 0.000 0.248 657 G C 0.127 174.694 174.900 -0.554 0.000 0.991 657 G CA 0.799 45.054 45.100 -1.408 0.000 0.689 657 G HN 1.996 nan 8.290 nan 0.000 0.522 658 F N 0.542 120.304 119.950 -0.314 0.000 2.348 658 F HA 0.868 5.388 4.527 -0.012 0.000 0.308 658 F C 0.512 176.259 175.800 -0.089 0.000 1.175 658 F CA -0.478 57.432 58.000 -0.151 0.000 1.080 658 F CB 0.773 39.714 39.000 -0.099 0.000 1.341 658 F HN 0.135 nan 8.300 nan 0.000 0.518 659 S N -0.094 115.646 115.700 0.067 0.000 2.651 659 S HA 0.688 5.151 4.470 -0.012 0.000 0.279 659 S C -1.242 173.456 174.600 0.164 0.000 1.148 659 S CA -0.936 57.256 58.200 -0.013 0.000 0.837 659 S CB 1.853 65.108 63.200 0.091 0.000 1.138 659 S HN 0.612 nan 8.310 nan 0.000 0.478 660 L N 1.706 122.987 121.223 0.098 0.000 2.349 660 L HA 0.700 5.033 4.340 -0.012 0.000 0.278 660 L C -1.267 175.671 176.870 0.114 0.000 0.996 660 L CA -0.745 54.173 54.840 0.130 0.000 0.825 660 L CB 1.695 43.815 42.059 0.102 0.000 1.243 660 L HN 0.327 nan 8.230 nan 0.000 0.412 661 V N 1.859 121.854 119.914 0.136 0.000 2.604 661 V HA 0.476 4.588 4.120 -0.012 0.000 0.305 661 V C -0.259 175.921 176.094 0.143 0.000 1.043 661 V CA -0.418 61.959 62.300 0.129 0.000 0.888 661 V CB 2.170 34.062 31.823 0.115 0.000 0.995 661 V HN 0.749 nan 8.190 nan 0.000 0.429 662 S N 2.733 118.505 115.700 0.119 0.000 2.664 662 S HA 0.341 4.803 4.470 -0.012 0.000 0.262 662 S C -0.265 174.399 174.600 0.107 0.000 1.229 662 S CA -0.372 57.899 58.200 0.117 0.000 1.151 662 S CB 0.797 64.050 63.200 0.088 0.000 1.054 662 S HN 0.770 nan 8.310 nan 0.000 0.483 663 T N 4.581 119.209 114.554 0.124 0.000 2.738 663 T HA 0.198 4.540 4.350 -0.012 0.000 0.293 663 T C 0.372 175.130 174.700 0.097 0.000 0.913 663 T CA 0.185 62.343 62.100 0.097 0.000 1.103 663 T CB 0.217 69.137 68.868 0.087 0.000 0.880 663 T HN 0.708 nan 8.240 nan 0.000 0.526 664 S N 2.857 118.605 115.700 0.079 0.000 2.593 664 S HA 0.270 4.733 4.470 -0.012 0.000 0.303 664 S C 0.607 175.252 174.600 0.075 0.000 1.267 664 S CA -0.104 58.140 58.200 0.073 0.000 1.047 664 S CB 0.088 63.325 63.200 0.062 0.000 0.777 664 S HN 0.807 nan 8.310 nan 0.000 0.498 668 I N 2.591 123.114 120.570 -0.078 0.000 2.365 668 I HA 0.355 4.517 4.170 -0.012 0.000 0.291 668 I C 0.323 176.357 176.117 -0.137 0.000 1.004 668 I CA -0.732 60.544 61.300 -0.040 0.000 1.311 668 I CB 0.823 38.806 38.000 -0.028 0.000 1.401 668 I HN 0.411 nan 8.210 nan 0.000 0.491 669 H N 6.768 125.847 119.070 0.016 0.000 2.541 669 H HA 0.329 4.878 4.556 -0.012 0.000 0.316 669 H C -0.542 174.802 175.328 0.027 0.000 1.043 669 H CA -0.673 55.378 56.048 0.005 0.000 1.232 669 H CB 1.557 31.316 29.762 -0.004 0.000 1.406 669 H HN 0.364 nan 8.280 nan 0.000 0.469 670 I N 6.105 126.727 120.570 0.086 0.000 2.311 670 I HA 0.045 4.208 4.170 -0.012 0.000 0.297 670 I C 0.918 177.087 176.117 0.087 0.000 1.131 670 I CA 0.281 61.633 61.300 0.086 0.000 1.289 670 I CB -0.555 37.411 38.000 -0.057 0.000 1.446 670 I HN 0.391 nan 8.210 nan 0.000 0.524 671 I N 2.795 123.446 120.570 0.135 0.000 2.910 671 I HA 1.025 5.188 4.170 -0.012 0.000 0.310 671 I C 0.631 176.793 176.117 0.076 0.000 1.043 671 I CA -0.688 60.652 61.300 0.067 0.000 1.053 671 I CB 1.751 39.768 38.000 0.028 0.000 1.242 671 I HN 0.670 nan 8.210 nan 0.000 0.452 672 G N 1.573 110.359 108.800 -0.024 0.000 2.877 672 G HA2 0.374 4.327 3.960 -0.012 0.000 0.279 672 G HA3 0.374 4.327 3.960 -0.012 0.000 0.279 672 G C 0.082 174.997 174.900 0.025 0.000 1.431 672 G CA -0.084 44.986 45.100 -0.049 0.000 0.883 672 G HN 2.700 nan 8.290 nan 0.000 0.547 673 G N -2.267 106.526 108.800 -0.011 0.000 2.497 673 G HA2 0.631 4.584 3.960 -0.012 0.000 0.686 673 G HA3 0.631 4.584 3.960 -0.012 0.000 0.686 673 G C 0.711 175.605 174.900 -0.010 0.000 1.288 673 G CA 0.775 45.872 45.100 -0.004 0.000 0.899 673 G HN 3.140 nan 8.290 nan 0.000 0.608 674 G N -1.483 107.323 108.800 0.011 0.000 2.339 674 G HA2 0.809 4.761 3.960 -0.012 0.000 0.302 674 G HA3 0.809 4.761 3.960 -0.012 0.000 0.302 674 G C -0.588 174.363 174.900 0.086 0.000 1.425 674 G CA 1.122 46.243 45.100 0.035 0.000 0.899 674 G HN 2.793 nan 8.290 nan 0.000 0.619 675 A N -1.054 121.815 122.820 0.081 0.000 2.604 675 A HA 0.878 5.191 4.320 -0.012 0.000 0.295 675 A C 0.813 178.432 177.584 0.058 0.000 1.067 675 A CA 0.776 52.881 52.037 0.114 0.000 0.683 675 A CB 1.056 20.158 19.000 0.170 0.000 1.281 675 A HN 2.212 nan 8.150 nan 0.000 0.407 676 T N -2.790 111.793 114.554 0.049 0.000 3.067 676 T HA 0.079 4.421 4.350 -0.012 0.000 0.261 676 T C 0.897 175.581 174.700 -0.027 0.000 1.110 676 T CA 0.885 62.980 62.100 -0.009 0.000 1.113 676 T CB -0.869 67.974 68.868 -0.040 0.000 0.917 676 T HN 1.672 nan 8.240 nan 0.000 0.499 677 C N 0.904 120.225 119.300 0.036 0.000 4.350 677 C HA -0.185 4.268 4.460 -0.012 0.000 0.302 677 C C 0.545 175.473 174.990 -0.102 0.000 1.390 677 C CA 0.279 59.264 59.018 -0.054 0.000 2.016 677 C CB -3.389 24.199 27.740 -0.253 0.000 1.271 677 C HN 0.862 nan 8.230 nan 0.000 0.760 678 Y N -1.544 118.652 120.300 -0.173 0.000 3.589 678 Y HA -0.168 4.375 4.550 -0.011 0.000 0.218 678 Y C 1.207 176.671 175.900 -0.728 0.000 1.234 678 Y CA 2.458 60.338 58.100 -0.366 0.000 1.576 678 Y CB -1.007 37.314 38.460 -0.232 0.000 1.487 678 Y HN 1.940 nan 8.280 nan 0.000 0.616 679 G N -1.002 107.514 108.800 -0.474 0.000 2.199 679 G HA2 -0.378 3.574 3.960 -0.012 0.000 0.254 679 G HA3 -0.378 3.574 3.960 -0.012 0.000 0.254 679 G C 0.629 175.350 174.900 -0.298 0.000 0.982 679 G CA 0.161 45.022 45.100 -0.398 0.000 0.632 679 G HN 0.672 nan 8.290 nan 0.000 0.529 680 F N 1.780 121.606 119.950 -0.206 0.000 2.804 680 F HA 0.414 4.934 4.527 -0.011 0.000 0.303 680 F C 1.689 177.448 175.800 -0.069 0.000 1.154 680 F CA 0.555 58.383 58.000 -0.287 0.000 1.401 680 F CB 0.293 39.095 39.000 -0.330 0.000 1.106 680 F HN 0.758 nan 8.300 nan 0.000 0.568 681 G N 0.652 109.489 108.800 0.061 0.000 2.885 681 G HA2 -0.035 3.918 3.960 -0.012 0.000 0.685 681 G HA3 -0.035 3.918 3.960 -0.012 0.000 0.685 681 G C -0.656 174.238 174.900 -0.010 0.000 1.216 681 G CA -0.865 44.258 45.100 0.038 0.000 0.790 681 G HN 0.216 nan 8.290 nan 0.000 0.631 682 S N -0.240 115.450 115.700 -0.015 0.000 2.537 682 S HA 0.740 5.203 4.470 -0.012 0.000 0.275 682 S C 0.326 174.919 174.600 -0.013 0.000 1.272 682 S CA -0.216 57.972 58.200 -0.021 0.000 1.050 682 S CB 2.218 65.401 63.200 -0.029 0.000 0.961 682 S HN 2.069 nan 8.310 nan 0.000 0.496 683 V N 2.330 122.239 119.914 -0.009 0.000 2.628 683 V HA 0.650 4.762 4.120 -0.012 0.000 0.306 683 V C -0.532 175.562 176.094 -0.000 0.000 1.045 683 V CA -0.237 62.059 62.300 -0.006 0.000 0.905 683 V CB 2.055 33.872 31.823 -0.011 0.000 0.997 683 V HN 1.034 nan 8.190 nan 0.000 0.436 684 T N 6.578 121.129 114.554 -0.005 0.000 2.788 684 T HA 0.284 4.627 4.350 -0.012 0.000 0.296 684 T C -0.009 174.683 174.700 -0.014 0.000 1.009 684 T CA -0.156 61.938 62.100 -0.011 0.000 0.949 684 T CB 0.056 68.914 68.868 -0.017 0.000 0.946 684 T HN 0.831 nan 8.240 nan 0.000 0.453 685 N N 3.486 122.176 118.700 -0.016 0.000 2.411 685 N HA -0.027 4.706 4.740 -0.012 0.000 0.265 685 N C 1.056 176.545 175.510 -0.035 0.000 1.266 685 N CA 0.024 53.057 53.050 -0.027 0.000 0.889 685 N CB 0.984 39.452 38.487 -0.032 0.000 1.069 685 N HN 0.334 nan 8.380 nan 0.000 0.476 686 V N 3.385 123.277 119.914 -0.037 0.000 2.725 686 V HA 0.208 4.321 4.120 -0.012 0.000 0.247 686 V C 0.795 176.851 176.094 -0.063 0.000 1.058 686 V CA 1.547 63.819 62.300 -0.047 0.000 1.080 686 V CB -0.608 31.190 31.823 -0.042 0.000 0.713 686 V HN 0.995 nan 8.190 nan 0.000 0.465 687 G N 0.119 108.881 108.800 -0.063 0.000 3.162 687 G HA2 0.086 4.038 3.960 -0.012 0.000 0.599 687 G HA3 0.086 4.038 3.960 -0.012 0.000 0.599 687 G C -1.322 173.541 174.900 -0.062 0.000 1.335 687 G CA -0.537 44.532 45.100 -0.052 0.000 1.091 687 G HN 0.305 nan 8.290 nan 0.000 0.570 688 L N 1.637 122.832 121.223 -0.047 0.000 2.381 688 L HA 0.721 5.054 4.340 -0.012 0.000 0.268 688 L C 0.395 177.220 176.870 -0.076 0.000 0.997 688 L CA -1.183 53.619 54.840 -0.064 0.000 0.818 688 L CB 2.477 44.497 42.059 -0.065 0.000 1.310 688 L HN 0.793 nan 8.230 nan 0.000 0.416 689 K N 1.941 122.259 120.400 -0.137 0.000 2.185 689 K HA 0.825 5.137 4.320 -0.012 0.000 0.240 689 K C -1.281 175.208 176.600 -0.184 0.000 0.983 689 K CA -0.875 55.242 56.287 -0.284 0.000 0.873 689 K CB 2.433 34.662 32.500 -0.451 0.000 1.118 689 K HN 0.301 nan 8.250 nan 0.000 0.441 690 L N 2.726 123.836 121.223 -0.189 0.000 2.376 690 L HA 0.576 4.908 4.340 -0.012 0.000 0.275 690 L C -1.268 175.588 176.870 -0.023 0.000 0.987 690 L CA -0.512 54.283 54.840 -0.076 0.000 0.828 690 L CB 1.332 43.349 42.059 -0.069 0.000 1.249 690 L HN 0.866 nan 8.230 nan 0.000 0.409 691 I N 1.657 122.263 120.570 0.060 0.000 3.074 691 I HA 0.930 5.093 4.170 -0.012 0.000 0.310 691 I C 0.077 176.313 176.117 0.198 0.000 1.153 691 I CA -1.035 60.340 61.300 0.125 0.000 0.993 691 I CB 1.808 39.860 38.000 0.087 0.000 1.237 691 I HN 0.670 nan 8.210 nan 0.000 0.443 692 A N 2.720 125.650 122.820 0.183 0.000 2.261 692 A HA 0.689 5.001 4.320 -0.012 0.000 0.275 692 A C -0.173 177.391 177.584 -0.033 0.000 1.246 692 A CA 0.124 52.154 52.037 -0.011 0.000 0.810 692 A CB -0.091 18.858 19.000 -0.085 0.000 1.168 692 A HN 0.721 nan 8.150 nan 0.000 0.506 693 I N -4.101 116.409 120.570 -0.100 0.000 2.934 693 I HA 0.728 4.891 4.170 -0.012 0.000 0.306 693 I C 0.481 176.566 176.117 -0.052 0.000 1.110 693 I CA -0.931 60.336 61.300 -0.055 0.000 1.019 693 I CB 0.663 38.628 38.000 -0.058 0.000 1.227 693 I HN 0.866 nan 8.210 nan 0.000 0.434 694 A N 0.000 122.803 122.820 -0.028 0.000 2.254 694 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 694 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 694 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 694 A HN 0.000 nan 8.150 nan 0.000 0.486