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 3al9_1_A DATA FIRST_RESID 38 DATA SEQUENCE YSTFHSENRD WTFNHLTVHR RTGAVYVGAI NRVYKLTGNL TIQVAHKTGP DATA SEQUENCE EEDNKAcYPP LIVQPcSEVL TLTNNVNKLL IIDYSENRLL AcGSLYQGVc DATA SEQUENCE KLLRLDDLFI LVEPSHKKEH YLSSVNKTGT MYGVIVRSEG EDGKLFIGTA DATA SEQUENCE VDGKQDYFPT LSSRKLPRDP ESSAMLDYEL HSDFVSSLIK IPSDTLALVS DATA SEQUENCE HFDIFYIYGF ASGGFVYFLT VQPETPXXXX XXXXXXLFYT SRIVRLcKDD DATA SEQUENCE PKFHSYVSLP FGcTRAGVEY RLLQAAYLAK PGEALAQAFN ISSDEDVLFA DATA SEQUENCE IFSKGQKQYH HPPDDSALcA FPIRAINLQI KERLQScYHG EGNLELNWLL DATA SEQUENCE GKDVQcTKAP VPIDDNFcGL DINQPLGGST PVEGLTLYTT SRDRLTSVAS DATA SEQUENCE YVYNGYSVVF VGTKSGKLKK IRADGPPHGG VQYEMVSVFK DGSPILRDMA DATA SEQUENCE FSINQLYLYV MSERQVTRVP VEScEQYTTc GEcLSSGDPH cGWcALHNMc DATA SEQUENCE SRRDKcQRAW EANRFAASIS QcMSSR 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 38 Y HA 0.000 nan 4.550 nan 0.000 0.201 38 Y C 0.000 175.872 175.900 -0.047 0.000 1.272 38 Y CA 0.000 58.069 58.100 -0.051 0.000 1.940 38 Y CB 0.000 38.413 38.460 -0.079 0.000 1.050 39 S N 1.962 117.714 115.700 0.086 0.000 2.563 39 S HA 0.407 4.875 4.470 -0.003 0.000 0.294 39 S C -0.010 174.625 174.600 0.058 0.000 1.279 39 S CA 0.364 58.584 58.200 0.033 0.000 1.069 39 S CB 0.063 63.233 63.200 -0.049 0.000 0.828 39 S HN 0.499 nan 8.310 nan 0.000 0.497 40 T N 3.393 117.993 114.554 0.076 0.000 2.909 40 T HA 0.506 4.854 4.350 -0.003 0.000 0.299 40 T C -1.171 173.590 174.700 0.102 0.000 1.073 40 T CA -0.500 61.631 62.100 0.053 0.000 0.999 40 T CB 1.038 69.893 68.868 -0.021 0.000 1.098 40 T HN 0.424 nan 8.240 nan 0.000 0.477 41 F N 3.558 123.437 119.950 -0.119 0.000 2.427 41 F HA 0.441 4.966 4.527 -0.003 0.000 0.348 41 F C -0.069 175.697 175.800 -0.057 0.000 1.125 41 F CA -0.846 57.100 58.000 -0.091 0.000 0.989 41 F CB 0.725 39.617 39.000 -0.179 0.000 1.165 41 F HN 0.580 nan 8.300 nan 0.000 0.442 42 H N 3.039 121.863 119.070 -0.410 0.000 2.481 42 H HA 0.291 4.846 4.556 -0.003 0.000 0.339 42 H C 0.145 175.136 175.328 -0.562 0.000 1.131 42 H CA -0.260 55.602 56.048 -0.310 0.000 1.301 42 H CB 1.624 31.275 29.762 -0.185 0.000 1.476 42 H HN 0.640 nan 8.280 nan 0.000 0.529 43 S N 1.172 116.734 115.700 -0.229 0.000 2.572 43 S HA -0.024 4.444 4.470 -0.003 0.000 0.279 43 S C 1.186 175.653 174.600 -0.221 0.000 1.341 43 S CA -0.641 57.314 58.200 -0.409 0.000 1.043 43 S CB 0.930 63.677 63.200 -0.756 0.000 0.887 43 S HN 0.775 nan 8.310 nan 0.000 0.516 44 E N 2.052 122.198 120.200 -0.090 0.000 2.216 44 E HA -0.040 4.308 4.350 -0.003 0.000 0.192 44 E C 0.145 176.644 176.600 -0.168 0.000 0.988 44 E CA 0.456 56.822 56.400 -0.058 0.000 0.834 44 E CB -0.220 29.532 29.700 0.086 0.000 0.772 44 E HN 0.595 nan 8.360 nan 0.000 0.479 45 N N 0.091 118.649 118.700 -0.237 0.000 2.643 45 N HA 0.260 4.998 4.740 -0.003 0.000 0.305 45 N C 0.423 175.769 175.510 -0.273 0.000 1.283 45 N CA -0.563 52.237 53.050 -0.417 0.000 0.946 45 N CB 1.094 39.013 38.487 -0.947 0.000 1.149 45 N HN -0.124 nan 8.380 nan 0.000 0.600 46 R N -0.510 119.831 120.500 -0.265 0.000 2.195 46 R HA 0.194 4.533 4.340 -0.003 0.000 0.197 46 R C -0.110 176.118 176.300 -0.120 0.000 0.990 46 R CA 0.569 56.566 56.100 -0.171 0.000 1.048 46 R CB 0.348 30.561 30.300 -0.145 0.000 0.997 46 R HN 0.535 nan 8.270 nan 0.000 0.502 47 D N -0.842 119.500 120.400 -0.096 0.000 2.346 47 D HA -0.061 4.578 4.640 -0.003 0.000 0.206 47 D C -0.198 176.238 176.300 0.227 0.000 1.001 47 D CA 0.436 54.464 54.000 0.046 0.000 0.871 47 D CB 0.209 41.059 40.800 0.084 0.000 0.943 47 D HN 0.151 nan 8.370 nan 0.000 0.518 48 W N 3.669 124.895 121.300 -0.124 0.000 1.664 48 W HA 0.172 4.830 4.660 -0.003 0.000 0.428 48 W C 0.650 177.037 176.519 -0.221 0.000 0.726 48 W CA -1.182 56.089 57.345 -0.124 0.000 1.774 48 W CB -1.230 28.180 29.460 -0.082 0.000 1.801 48 W HN -0.245 nan 8.180 nan 0.000 0.243 49 T N -1.728 112.814 114.554 -0.021 0.000 2.860 49 T HA 0.369 4.717 4.350 -0.003 0.000 0.299 49 T C 0.088 174.705 174.700 -0.137 0.000 1.045 49 T CA -0.586 61.403 62.100 -0.185 0.000 1.071 49 T CB 0.990 69.798 68.868 -0.100 0.000 0.985 49 T HN -0.049 nan 8.240 nan 0.000 0.537 50 F N 1.735 121.719 119.950 0.056 0.000 2.471 50 F HA 0.324 4.849 4.527 -0.003 0.000 0.353 50 F C 1.437 177.230 175.800 -0.010 0.000 1.113 50 F CA -0.729 57.312 58.000 0.068 0.000 1.262 50 F CB 0.090 39.133 39.000 0.072 0.000 1.146 50 F HN 0.708 nan 8.300 nan 0.000 0.578 51 N N -0.266 118.535 118.700 0.168 0.000 2.612 51 N HA 0.137 4.875 4.740 -0.003 0.000 0.224 51 N C -0.783 174.478 175.510 -0.415 0.000 1.051 51 N CA -0.267 52.695 53.050 -0.148 0.000 0.889 51 N CB 0.307 38.728 38.487 -0.109 0.000 1.449 51 N HN 0.547 nan 8.380 nan 0.000 0.442 52 H N -0.645 118.528 119.070 0.172 0.000 2.961 52 H HA 0.624 5.178 4.556 -0.003 0.000 0.371 52 H C -1.640 173.762 175.328 0.123 0.000 1.190 52 H CA -0.718 55.415 56.048 0.142 0.000 1.138 52 H CB 2.679 32.509 29.762 0.114 0.000 1.816 52 H HN -0.090 nan 8.280 nan 0.000 0.551 53 L N 1.144 122.516 121.223 0.249 0.000 2.455 53 L HA 0.678 5.016 4.340 -0.003 0.000 0.264 53 L C -1.249 175.718 176.870 0.161 0.000 0.968 53 L CA -0.245 54.684 54.840 0.149 0.000 0.827 53 L CB 2.353 44.457 42.059 0.075 0.000 1.317 53 L HN 0.699 nan 8.230 nan 0.000 0.407 54 T N 2.975 117.613 114.554 0.140 0.000 2.933 54 T HA 0.635 4.984 4.350 -0.003 0.000 0.305 54 T C -1.589 173.207 174.700 0.160 0.000 1.092 54 T CA -0.321 61.876 62.100 0.160 0.000 1.008 54 T CB 1.644 70.595 68.868 0.139 0.000 1.102 54 T HN 0.316 nan 8.240 nan 0.000 0.469 55 V N 5.207 125.227 119.914 0.176 0.000 2.398 55 V HA 0.378 4.497 4.120 -0.003 0.000 0.286 55 V C 0.302 176.571 176.094 0.291 0.000 1.026 55 V CA -0.936 61.471 62.300 0.178 0.000 0.868 55 V CB 1.335 33.261 31.823 0.173 0.000 0.982 55 V HN 0.864 nan 8.190 nan 0.000 0.443 56 H N 6.027 125.256 119.070 0.265 0.000 2.975 56 H HA 0.078 4.633 4.556 -0.003 0.000 0.303 56 H C 1.407 176.928 175.328 0.322 0.000 1.023 56 H CA 0.268 56.515 56.048 0.333 0.000 1.473 56 H CB 0.775 30.729 29.762 0.319 0.000 1.498 56 H HN 0.743 nan 8.280 nan 0.000 0.549 57 R N 3.931 124.608 120.500 0.296 0.000 2.276 57 R HA -0.029 4.309 4.340 -0.003 0.000 0.203 57 R C 1.660 178.101 176.300 0.235 0.000 1.017 57 R CA 0.740 56.962 56.100 0.202 0.000 1.010 57 R CB 0.273 30.569 30.300 -0.007 0.000 0.900 57 R HN 0.469 nan 8.270 nan 0.000 0.469 58 R N 0.906 121.673 120.500 0.445 0.000 2.119 58 R HA 0.003 4.341 4.340 -0.003 0.000 0.202 58 R C 1.921 178.397 176.300 0.293 0.000 1.114 58 R CA 1.311 57.619 56.100 0.348 0.000 1.089 58 R CB 0.051 30.569 30.300 0.363 0.000 1.000 58 R HN 0.322 nan 8.270 nan 0.000 0.487 59 T N -2.772 111.971 114.554 0.316 0.000 3.067 59 T HA 0.134 4.482 4.350 -0.003 0.000 0.261 59 T C 1.375 176.132 174.700 0.095 0.000 1.110 59 T CA 0.818 62.957 62.100 0.064 0.000 1.113 59 T CB 0.300 69.054 68.868 -0.190 0.000 0.917 59 T HN 0.489 nan 8.240 nan 0.000 0.499 60 G N 1.490 110.406 108.800 0.193 0.000 2.168 60 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.263 60 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.263 60 G C 0.352 175.279 174.900 0.046 0.000 0.977 60 G CA 0.131 45.321 45.100 0.150 0.000 0.659 60 G HN 1.303 nan 8.290 nan 0.000 0.533 61 A N -0.344 122.476 122.820 0.001 0.000 2.511 61 A HA 0.559 4.878 4.320 -0.003 0.000 0.242 61 A C 0.572 177.963 177.584 -0.321 0.000 1.069 61 A CA 0.625 52.533 52.037 -0.215 0.000 0.763 61 A CB 0.715 19.538 19.000 -0.295 0.000 1.001 61 A HN 1.189 nan 8.150 nan 0.000 0.498 62 V N 3.775 123.386 119.914 -0.506 0.000 2.370 62 V HA 0.297 4.415 4.120 -0.003 0.000 0.279 62 V C -0.938 174.820 176.094 -0.561 0.000 1.029 62 V CA -0.211 61.794 62.300 -0.492 0.000 0.870 62 V CB 0.217 31.665 31.823 -0.624 0.000 0.984 62 V HN 0.700 nan 8.190 nan 0.000 0.451 63 Y N 3.303 123.544 120.300 -0.098 0.000 2.331 63 Y HA 0.637 5.185 4.550 -0.003 0.000 0.338 63 Y C 0.056 175.951 175.900 -0.008 0.000 0.992 63 Y CA -0.835 57.242 58.100 -0.038 0.000 1.121 63 Y CB 1.931 40.380 38.460 -0.017 0.000 1.184 63 Y HN 0.367 nan 8.280 nan 0.000 0.469 64 V N 2.931 122.956 119.914 0.185 0.000 2.444 64 V HA 0.612 4.730 4.120 -0.003 0.000 0.294 64 V C 0.288 176.558 176.094 0.293 0.000 1.022 64 V CA -0.989 61.431 62.300 0.201 0.000 0.850 64 V CB 1.683 33.583 31.823 0.128 0.000 0.992 64 V HN 0.955 nan 8.190 nan 0.000 0.426 65 G N 3.208 112.169 108.800 0.268 0.000 2.325 65 G HA2 0.693 4.652 3.960 -0.003 0.000 0.298 65 G HA3 0.693 4.652 3.960 -0.003 0.000 0.298 65 G C -0.251 174.829 174.900 0.300 0.000 1.134 65 G CA 0.282 45.533 45.100 0.252 0.000 0.876 65 G HN 1.135 nan 8.290 nan 0.000 0.452 66 A N 2.466 125.438 122.820 0.254 0.000 2.532 66 A HA 0.732 5.050 4.320 -0.003 0.000 0.290 66 A C -0.146 177.480 177.584 0.070 0.000 1.143 66 A CA -0.870 51.328 52.037 0.267 0.000 0.728 66 A CB 1.008 20.313 19.000 0.509 0.000 1.317 66 A HN 0.688 nan 8.150 nan 0.000 0.414 67 I N 2.244 122.817 120.570 0.005 0.000 2.662 67 I HA -0.012 4.156 4.170 -0.003 0.000 0.285 67 I C 0.259 176.160 176.117 -0.360 0.000 1.161 67 I CA 0.427 61.631 61.300 -0.161 0.000 1.415 67 I CB -0.184 37.722 38.000 -0.156 0.000 1.385 67 I HN 0.724 nan 8.210 nan 0.000 0.552 68 N N 4.269 122.710 118.700 -0.431 0.000 2.900 68 N HA -0.179 4.559 4.740 -0.003 0.000 0.240 68 N C -0.330 174.967 175.510 -0.354 0.000 0.953 68 N CA 1.043 53.757 53.050 -0.560 0.000 0.950 68 N CB -0.549 37.197 38.487 -1.234 0.000 1.102 68 N HN 0.592 nan 8.380 nan 0.000 0.593 69 R N -0.167 120.199 120.500 -0.224 0.000 2.626 69 R HA 0.576 4.914 4.340 -0.003 0.000 0.274 69 R C -0.882 175.285 176.300 -0.222 0.000 1.031 69 R CA -0.580 55.350 56.100 -0.283 0.000 0.898 69 R CB 2.121 32.150 30.300 -0.452 0.000 1.222 69 R HN -0.100 nan 8.270 nan 0.000 0.455 70 V N 3.795 123.594 119.914 -0.191 0.000 2.448 70 V HA 0.467 4.586 4.120 -0.003 0.000 0.295 70 V C -1.029 174.987 176.094 -0.130 0.000 1.025 70 V CA -0.758 61.507 62.300 -0.059 0.000 0.859 70 V CB 1.353 33.208 31.823 0.054 0.000 0.988 70 V HN 0.545 nan 8.190 nan 0.000 0.431 71 Y N 2.726 123.127 120.300 0.168 0.000 2.420 71 Y HA 0.558 5.107 4.550 -0.003 0.000 0.334 71 Y C 0.269 176.176 175.900 0.011 0.000 1.094 71 Y CA -0.818 57.329 58.100 0.078 0.000 1.126 71 Y CB 1.535 39.988 38.460 -0.012 0.000 1.217 71 Y HN 0.447 nan 8.280 nan 0.000 0.462 72 K N 3.723 124.182 120.400 0.099 0.000 2.265 72 K HA 0.657 4.976 4.320 -0.003 0.000 0.267 72 K C -1.752 174.693 176.600 -0.260 0.000 0.994 72 K CA -0.304 55.864 56.287 -0.198 0.000 0.860 72 K CB 0.547 32.978 32.500 -0.115 0.000 1.099 72 K HN 0.723 nan 8.250 nan 0.000 0.448 73 L N 2.312 123.286 121.223 -0.414 0.000 2.323 73 L HA 0.454 4.793 4.340 -0.003 0.000 0.265 73 L C 0.535 177.199 176.870 -0.343 0.000 1.012 73 L CA -1.168 53.431 54.840 -0.400 0.000 0.820 73 L CB 1.906 43.646 42.059 -0.531 0.000 1.334 73 L HN 0.748 nan 8.230 nan 0.000 0.427 74 T N -2.152 112.252 114.554 -0.249 0.000 2.748 74 T HA 0.115 4.464 4.350 -0.003 0.000 0.304 74 T C 1.373 175.973 174.700 -0.168 0.000 1.041 74 T CA -0.037 61.958 62.100 -0.175 0.000 1.033 74 T CB 1.031 69.831 68.868 -0.112 0.000 0.995 74 T HN 0.760 nan 8.240 nan 0.000 0.536 75 G N 1.272 110.021 108.800 -0.086 0.000 2.485 75 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.221 75 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.221 75 G C 1.146 176.067 174.900 0.036 0.000 1.115 75 G CA 0.929 46.038 45.100 0.015 0.000 0.751 75 G HN 0.966 nan 8.290 nan 0.000 0.567 76 N N -0.394 118.281 118.700 -0.041 0.000 2.251 76 N HA 0.251 4.989 4.740 -0.003 0.000 0.217 76 N C 0.710 176.187 175.510 -0.055 0.000 1.124 76 N CA -0.431 52.582 53.050 -0.062 0.000 0.843 76 N CB -0.142 38.298 38.487 -0.077 0.000 1.024 76 N HN 0.299 nan 8.380 nan 0.000 0.501 77 L N -1.442 119.721 121.223 -0.099 0.000 3.981 77 L HA -0.179 4.159 4.340 -0.003 0.000 0.403 77 L C -1.010 175.761 176.870 -0.166 0.000 1.192 77 L CA 0.486 55.231 54.840 -0.159 0.000 0.910 77 L CB -2.822 39.206 42.059 -0.053 0.000 2.088 77 L HN 0.187 nan 8.230 nan 0.000 0.769 78 T N 1.163 115.629 114.554 -0.147 0.000 2.817 78 T HA 0.566 4.914 4.350 -0.003 0.000 0.293 78 T C 0.708 175.288 174.700 -0.199 0.000 0.964 78 T CA -0.495 61.538 62.100 -0.112 0.000 1.085 78 T CB 1.409 70.240 68.868 -0.061 0.000 0.921 78 T HN 0.144 nan 8.240 nan 0.000 0.502 79 I N 3.120 123.574 120.570 -0.192 0.000 2.775 79 I HA -0.030 4.138 4.170 -0.003 0.000 0.290 79 I C 1.497 177.563 176.117 -0.084 0.000 1.203 79 I CA 0.280 61.466 61.300 -0.189 0.000 1.433 79 I CB 0.406 38.383 38.000 -0.038 0.000 1.354 79 I HN 0.749 nan 8.210 nan 0.000 0.579 80 Q N 4.102 123.855 119.800 -0.079 0.000 2.481 80 Q HA 0.252 4.590 4.340 -0.003 0.000 0.219 80 Q C -0.500 175.516 176.000 0.026 0.000 0.920 80 Q CA 0.556 56.339 55.803 -0.033 0.000 0.915 80 Q CB 0.979 29.678 28.738 -0.066 0.000 1.057 80 Q HN 0.567 nan 8.270 nan 0.000 0.581 81 V N 0.549 120.495 119.914 0.053 0.000 2.638 81 V HA 0.664 4.782 4.120 -0.003 0.000 0.306 81 V C -1.201 175.009 176.094 0.194 0.000 1.052 81 V CA -0.928 61.441 62.300 0.115 0.000 0.885 81 V CB 1.675 33.566 31.823 0.114 0.000 0.999 81 V HN 0.175 nan 8.190 nan 0.000 0.424 82 A N 2.958 125.903 122.820 0.209 0.000 2.285 82 A HA 0.635 4.954 4.320 -0.003 0.000 0.310 82 A C -0.616 177.018 177.584 0.084 0.000 1.266 82 A CA -0.446 51.705 52.037 0.191 0.000 0.832 82 A CB 0.378 19.581 19.000 0.340 0.000 1.163 82 A HN 0.956 nan 8.150 nan 0.000 0.499 83 H N 3.255 122.269 119.070 -0.092 0.000 2.519 83 H HA 0.290 4.845 4.556 -0.003 0.000 0.316 83 H C -0.420 174.843 175.328 -0.108 0.000 1.065 83 H CA -0.302 55.709 56.048 -0.062 0.000 1.264 83 H CB 0.969 30.706 29.762 -0.042 0.000 1.413 83 H HN 0.726 nan 8.280 nan 0.000 0.465 84 K N 3.552 123.640 120.400 -0.519 0.000 2.349 84 K HA 0.034 4.353 4.320 -0.003 0.000 0.288 84 K C 0.411 176.745 176.600 -0.444 0.000 1.058 84 K CA 0.079 56.142 56.287 -0.374 0.000 0.953 84 K CB 0.592 32.956 32.500 -0.227 0.000 0.997 84 K HN 0.751 nan 8.250 nan 0.000 0.477 85 T N 0.197 114.588 114.554 -0.272 0.000 3.003 85 T HA 0.360 4.709 4.350 -0.003 0.000 0.261 85 T C 0.580 175.169 174.700 -0.186 0.000 1.003 85 T CA 0.132 62.128 62.100 -0.173 0.000 0.917 85 T CB 0.559 69.369 68.868 -0.097 0.000 1.084 85 T HN 0.672 nan 8.240 nan 0.000 0.522 86 G N 1.634 110.286 108.800 -0.247 0.000 2.341 86 G HA2 0.524 4.482 3.960 -0.003 0.000 0.299 86 G HA3 0.524 4.482 3.960 -0.003 0.000 0.299 86 G C -3.374 171.333 174.900 -0.321 0.000 1.274 86 G CA -0.844 44.102 45.100 -0.256 0.000 0.853 86 G HN 0.068 nan 8.290 nan 0.000 0.493 87 P HA 0.472 nan 4.420 nan 0.000 0.274 87 P C -1.035 176.199 177.300 -0.110 0.000 1.246 87 P CA 0.053 63.035 63.100 -0.198 0.000 0.795 87 P CB 1.454 33.090 31.700 -0.106 0.000 1.006 88 E N -0.059 120.071 120.200 -0.117 0.000 2.383 88 E HA 0.228 4.576 4.350 -0.003 0.000 0.275 88 E C -0.599 175.970 176.600 -0.052 0.000 0.918 88 E CA -0.757 55.609 56.400 -0.056 0.000 0.764 88 E CB 1.670 31.353 29.700 -0.028 0.000 1.252 88 E HN 0.436 nan 8.360 nan 0.000 0.449 89 E N 1.321 121.528 120.200 0.013 0.000 2.415 89 E HA 0.151 4.499 4.350 -0.003 0.000 0.263 89 E C -0.608 176.013 176.600 0.036 0.000 0.995 89 E CA 0.877 57.291 56.400 0.022 0.000 0.915 89 E CB 0.520 30.245 29.700 0.042 0.000 0.951 89 E HN 0.268 nan 8.360 nan 0.000 0.449 90 D N 1.431 121.831 120.400 0.001 0.000 2.671 90 D HA 0.250 4.888 4.640 -0.003 0.000 0.273 90 D C -1.749 174.553 176.300 0.003 0.000 1.264 90 D CA -0.615 53.387 54.000 0.003 0.000 0.788 90 D CB 1.357 42.079 40.800 -0.129 0.000 1.324 90 D HN 0.283 nan 8.370 nan 0.000 0.424 91 N N 0.695 119.406 118.700 0.018 0.000 2.425 91 N HA 0.146 4.884 4.740 -0.003 0.000 0.289 91 N C -0.216 175.313 175.510 0.032 0.000 1.074 91 N CA -0.395 52.667 53.050 0.021 0.000 0.905 91 N CB 1.877 40.382 38.487 0.030 0.000 1.586 91 N HN 0.508 nan 8.380 nan 0.000 0.490 92 K N 1.687 122.109 120.400 0.036 0.000 2.525 92 K HA 0.182 4.501 4.320 -0.003 0.000 0.192 92 K C 0.863 177.524 176.600 0.102 0.000 1.029 92 K CA 0.683 57.008 56.287 0.064 0.000 1.029 92 K CB 0.221 32.758 32.500 0.062 0.000 0.814 92 K HN 0.320 nan 8.250 nan 0.000 0.503 93 A N 0.493 123.363 122.820 0.084 0.000 2.275 93 A HA 0.132 4.450 4.320 -0.003 0.000 0.212 93 A C 0.304 177.937 177.584 0.082 0.000 1.201 93 A CA -0.332 51.763 52.037 0.096 0.000 0.843 93 A CB -0.095 18.953 19.000 0.079 0.000 0.873 93 A HN 0.455 nan 8.150 nan 0.000 0.492 94 c N 0.707 119.342 118.600 0.060 0.000 2.383 94 c HA 0.445 5.013 4.570 -0.003 0.000 0.350 94 c C -0.439 173.653 174.090 0.004 0.000 1.173 94 c CA -0.122 56.224 56.329 0.028 0.000 1.645 94 c CB -2.285 40.234 42.510 0.015 0.000 2.221 94 c HN 0.464 nan 8.230 nan 0.000 0.528 95 Y N 5.457 125.661 120.300 -0.160 0.000 2.329 95 Y HA 0.529 5.077 4.550 -0.003 0.000 0.328 95 Y C -2.258 173.508 175.900 -0.224 0.000 0.992 95 Y CA -2.176 55.749 58.100 -0.292 0.000 1.151 95 Y CB 1.114 39.251 38.460 -0.539 0.000 1.150 95 Y HN 0.577 nan 8.280 nan 0.000 0.450 96 P HA 0.363 nan 4.420 nan 0.000 0.282 96 P C -2.854 174.208 177.300 -0.397 0.000 1.249 96 P CA -1.583 61.093 63.100 -0.707 0.000 0.806 96 P CB 0.677 32.101 31.700 -0.459 0.000 0.984 97 P HA 0.034 nan 4.420 nan 0.000 0.271 97 P C 1.207 178.414 177.300 -0.155 0.000 1.233 97 P CA -0.209 62.765 63.100 -0.209 0.000 0.789 97 P CB 0.848 32.454 31.700 -0.157 0.000 0.951 98 L N 1.039 122.214 121.223 -0.080 0.000 2.054 98 L HA -0.239 4.100 4.340 -0.003 0.000 0.220 98 L C 2.630 179.392 176.870 -0.180 0.000 1.081 98 L CA 1.647 56.430 54.840 -0.094 0.000 0.780 98 L CB -0.820 41.227 42.059 -0.021 0.000 0.893 98 L HN 0.375 nan 8.230 nan 0.000 0.438 99 I N -0.317 120.041 120.570 -0.354 0.000 2.623 99 I HA -0.235 3.933 4.170 -0.003 0.000 0.261 99 I C 1.744 177.761 176.117 -0.166 0.000 1.204 99 I CA 1.332 62.425 61.300 -0.345 0.000 1.444 99 I CB 0.210 37.864 38.000 -0.577 0.000 1.094 99 I HN 0.269 nan 8.210 nan 0.000 0.451 100 V N -4.007 115.834 119.914 -0.120 0.000 3.497 100 V HA 0.335 4.453 4.120 -0.003 0.000 0.272 100 V C 0.476 176.536 176.094 -0.056 0.000 1.474 100 V CA -0.343 61.922 62.300 -0.058 0.000 1.025 100 V CB -0.018 31.805 31.823 0.001 0.000 0.820 100 V HN 0.238 nan 8.190 nan 0.000 0.437 101 Q N 1.063 120.819 119.800 -0.073 0.000 2.416 101 Q HA 0.522 4.860 4.340 -0.003 0.000 0.281 101 Q C -3.000 172.970 176.000 -0.049 0.000 1.067 101 Q CA -2.069 53.702 55.803 -0.055 0.000 0.809 101 Q CB 3.421 32.126 28.738 -0.055 0.000 1.418 101 Q HN 0.177 nan 8.270 nan 0.000 0.411 102 P HA 0.069 nan 4.420 nan 0.000 0.271 102 P C -0.925 176.365 177.300 -0.017 0.000 1.216 102 P CA -0.159 62.927 63.100 -0.023 0.000 0.776 102 P CB 0.669 32.360 31.700 -0.015 0.000 0.881 103 c N 2.953 121.547 118.600 -0.010 0.000 2.345 103 c HA 0.299 4.868 4.570 -0.003 0.000 0.323 103 c C 2.067 176.161 174.090 0.007 0.000 1.276 103 c CA 0.062 56.390 56.329 -0.001 0.000 1.543 103 c CB 0.199 42.711 42.510 0.002 0.000 2.211 103 c HN 0.736 nan 8.230 nan 0.000 0.493 104 S N 2.701 118.407 115.700 0.010 0.000 2.481 104 S HA -0.046 4.422 4.470 -0.003 0.000 0.231 104 S C 0.469 175.078 174.600 0.016 0.000 0.996 104 S CA 0.502 58.710 58.200 0.013 0.000 0.942 104 S CB -0.236 62.972 63.200 0.014 0.000 0.768 104 S HN 0.864 nan 8.310 nan 0.000 0.520 105 E N 1.351 121.563 120.200 0.020 0.000 2.418 105 E HA 0.256 4.604 4.350 -0.003 0.000 0.261 105 E C -0.744 175.869 176.600 0.022 0.000 1.070 105 E CA -0.059 56.355 56.400 0.023 0.000 0.931 105 E CB 0.759 30.477 29.700 0.029 0.000 0.954 105 E HN 0.169 nan 8.360 nan 0.000 0.439 106 V N 4.949 124.876 119.914 0.022 0.000 2.508 106 V HA 0.128 4.247 4.120 -0.003 0.000 0.281 106 V C 0.037 176.144 176.094 0.021 0.000 1.041 106 V CA -0.087 62.225 62.300 0.020 0.000 1.016 106 V CB -0.006 31.828 31.823 0.018 0.000 0.984 106 V HN 0.438 nan 8.190 nan 0.000 0.478 107 L N 4.692 125.927 121.223 0.020 0.000 2.322 107 L HA 0.630 4.969 4.340 -0.003 0.000 0.279 107 L C 0.286 177.166 176.870 0.016 0.000 1.036 107 L CA -0.297 54.555 54.840 0.020 0.000 0.807 107 L CB 1.529 43.605 42.059 0.027 0.000 1.226 107 L HN 0.523 nan 8.230 nan 0.000 0.433 108 T N 2.331 116.892 114.554 0.010 0.000 2.895 108 T HA 0.371 4.719 4.350 -0.003 0.000 0.283 108 T C -0.322 174.377 174.700 -0.001 0.000 1.014 108 T CA -0.605 61.500 62.100 0.007 0.000 1.037 108 T CB 1.861 70.732 68.868 0.005 0.000 1.006 108 T HN 0.307 nan 8.240 nan 0.000 0.468 109 L N 3.762 124.988 121.223 0.004 0.000 2.654 109 L HA 0.221 4.560 4.340 -0.003 0.000 0.271 109 L C -0.073 176.786 176.870 -0.018 0.000 1.169 109 L CA 0.975 55.814 54.840 -0.001 0.000 0.947 109 L CB -0.671 41.399 42.059 0.019 0.000 1.232 109 L HN 0.673 nan 8.230 nan 0.000 0.486 110 T N 4.838 119.357 114.554 -0.058 0.000 2.807 110 T HA 0.415 4.763 4.350 -0.003 0.000 0.279 110 T C -0.109 174.508 174.700 -0.138 0.000 0.993 110 T CA -0.787 61.261 62.100 -0.087 0.000 0.970 110 T CB 0.871 69.673 68.868 -0.110 0.000 0.950 110 T HN 0.495 nan 8.240 nan 0.000 0.441 111 N N 2.882 121.502 118.700 -0.134 0.000 2.508 111 N HA 0.122 4.860 4.740 -0.003 0.000 0.264 111 N C -0.172 175.205 175.510 -0.222 0.000 1.216 111 N CA -0.190 52.730 53.050 -0.218 0.000 0.943 111 N CB 0.349 38.720 38.487 -0.194 0.000 1.113 111 N HN 0.466 nan 8.380 nan 0.000 0.447 112 N N 1.248 119.785 118.700 -0.271 0.000 2.609 112 N HA 0.162 4.900 4.740 -0.003 0.000 0.234 112 N C -1.237 174.175 175.510 -0.162 0.000 1.001 112 N CA -0.365 52.557 53.050 -0.213 0.000 0.926 112 N CB 0.414 38.770 38.487 -0.219 0.000 1.130 112 N HN 0.126 nan 8.380 nan 0.000 0.510 113 V N 3.529 123.380 119.914 -0.105 0.000 2.521 113 V HA 0.055 4.174 4.120 -0.003 0.000 0.286 113 V C 1.094 177.187 176.094 -0.002 0.000 1.034 113 V CA -0.558 61.714 62.300 -0.046 0.000 1.045 113 V CB 0.355 32.168 31.823 -0.016 0.000 0.974 113 V HN 0.605 nan 8.190 nan 0.000 0.480 114 N N 4.483 123.209 118.700 0.044 0.000 2.475 114 N HA 0.132 4.870 4.740 -0.003 0.000 0.267 114 N C 0.492 176.136 175.510 0.223 0.000 1.169 114 N CA -0.121 52.996 53.050 0.113 0.000 0.947 114 N CB 0.717 39.302 38.487 0.162 0.000 1.061 114 N HN 0.642 nan 8.380 nan 0.000 0.466 115 K N 2.680 123.166 120.400 0.143 0.000 2.391 115 K HA 0.265 4.584 4.320 -0.003 0.000 0.197 115 K C -0.301 176.260 176.600 -0.064 0.000 1.087 115 K CA 0.034 56.414 56.287 0.155 0.000 1.012 115 K CB 0.764 33.310 32.500 0.076 0.000 0.925 115 K HN 0.472 nan 8.250 nan 0.000 0.547 116 L N 0.954 122.083 121.223 -0.158 0.000 2.565 116 L HA 0.453 4.791 4.340 -0.003 0.000 0.261 116 L C -2.236 174.499 176.870 -0.224 0.000 0.932 116 L CA -0.953 53.708 54.840 -0.298 0.000 0.878 116 L CB 1.872 43.816 42.059 -0.192 0.000 1.333 116 L HN -0.107 nan 8.230 nan 0.000 0.409 117 L N 6.085 127.143 121.223 -0.275 0.000 2.568 117 L HA 0.645 4.983 4.340 -0.003 0.000 0.262 117 L C -1.639 175.130 176.870 -0.168 0.000 0.980 117 L CA 0.189 54.937 54.840 -0.154 0.000 0.882 117 L CB 1.441 43.479 42.059 -0.035 0.000 1.198 117 L HN 0.461 nan 8.230 nan 0.000 0.425 118 I N 5.185 125.650 120.570 -0.175 0.000 2.499 118 I HA 0.416 4.585 4.170 -0.003 0.000 0.288 118 I C -0.363 175.626 176.117 -0.213 0.000 1.048 118 I CA -0.640 60.560 61.300 -0.166 0.000 1.062 118 I CB 2.146 40.059 38.000 -0.144 0.000 1.238 118 I HN 0.381 nan 8.210 nan 0.000 0.426 119 I N 4.719 125.125 120.570 -0.273 0.000 2.517 119 I HA 0.008 4.176 4.170 -0.003 0.000 0.285 119 I C 0.244 176.130 176.117 -0.384 0.000 1.106 119 I CA 0.322 61.343 61.300 -0.465 0.000 1.402 119 I CB 0.323 37.828 38.000 -0.825 0.000 1.399 119 I HN 0.547 nan 8.210 nan 0.000 0.535 120 D N 6.523 126.749 120.400 -0.289 0.000 2.522 120 D HA 0.072 4.710 4.640 -0.003 0.000 0.218 120 D C 0.800 177.034 176.300 -0.110 0.000 1.149 120 D CA -0.054 53.862 54.000 -0.139 0.000 0.981 120 D CB 0.216 40.956 40.800 -0.100 0.000 1.041 120 D HN 0.346 nan 8.370 nan 0.000 0.518 121 Y N 1.304 121.583 120.300 -0.035 0.000 2.081 121 Y HA -0.257 4.291 4.550 -0.003 0.000 0.280 121 Y C 2.653 178.564 175.900 0.019 0.000 1.163 121 Y CA 1.597 59.685 58.100 -0.020 0.000 1.135 121 Y CB -0.232 38.199 38.460 -0.048 0.000 0.970 121 Y HN 0.330 nan 8.280 nan 0.000 0.498 122 S N -0.460 115.340 115.700 0.166 0.000 2.500 122 S HA -0.131 4.338 4.470 -0.003 0.000 0.239 122 S C 1.235 175.875 174.600 0.067 0.000 0.989 122 S CA 1.199 59.461 58.200 0.104 0.000 0.951 122 S CB -0.180 63.065 63.200 0.074 0.000 0.759 122 S HN 0.370 nan 8.310 nan 0.000 0.523 123 E N 0.744 120.970 120.200 0.043 0.000 2.603 123 E HA 0.188 4.536 4.350 -0.003 0.000 0.211 123 E C 0.261 176.865 176.600 0.007 0.000 0.995 123 E CA -0.157 56.253 56.400 0.017 0.000 0.990 123 E CB -0.322 29.375 29.700 -0.005 0.000 1.036 123 E HN 0.549 nan 8.360 nan 0.000 0.475 124 N N 2.200 120.914 118.700 0.024 0.000 2.727 124 N HA -0.237 4.501 4.740 -0.003 0.000 0.249 124 N C -0.775 174.714 175.510 -0.035 0.000 1.048 124 N CA 1.050 54.111 53.050 0.019 0.000 0.714 124 N CB -0.773 37.732 38.487 0.030 0.000 0.959 124 N HN 0.377 nan 8.380 nan 0.000 0.544 125 R N -1.495 118.952 120.500 -0.089 0.000 2.764 125 R HA 0.719 5.057 4.340 -0.003 0.000 0.270 125 R C -1.563 174.603 176.300 -0.223 0.000 1.014 125 R CA -1.193 54.825 56.100 -0.136 0.000 0.904 125 R CB 0.853 31.093 30.300 -0.099 0.000 1.236 125 R HN 0.044 nan 8.270 nan 0.000 0.466 126 L N 1.598 122.668 121.223 -0.254 0.000 2.346 126 L HA 0.488 4.827 4.340 -0.003 0.000 0.276 126 L C -1.371 175.369 176.870 -0.218 0.000 1.006 126 L CA -1.057 53.602 54.840 -0.302 0.000 0.817 126 L CB 1.879 43.694 42.059 -0.407 0.000 1.272 126 L HN 0.694 nan 8.230 nan 0.000 0.421 127 L N 5.167 126.274 121.223 -0.193 0.000 2.264 127 L HA 0.801 5.139 4.340 -0.003 0.000 0.289 127 L C -0.544 176.238 176.870 -0.146 0.000 1.044 127 L CA -0.009 54.737 54.840 -0.156 0.000 0.807 127 L CB 1.006 42.984 42.059 -0.134 0.000 1.192 127 L HN 0.745 nan 8.230 nan 0.000 0.425 128 A N 5.109 127.853 122.820 -0.126 0.000 2.363 128 A HA 0.636 4.954 4.320 -0.003 0.000 0.296 128 A C -0.871 176.670 177.584 -0.072 0.000 1.237 128 A CA -0.482 51.499 52.037 -0.094 0.000 0.773 128 A CB 0.449 19.399 19.000 -0.083 0.000 1.153 128 A HN 0.731 nan 8.150 nan 0.000 0.473 129 c N 2.217 120.777 118.600 -0.067 0.000 2.329 129 c HA 0.845 5.413 4.570 -0.003 0.000 0.329 129 c C 1.224 175.299 174.090 -0.026 0.000 1.275 129 c CA -0.111 56.188 56.329 -0.049 0.000 1.726 129 c CB 0.734 43.208 42.510 -0.061 0.000 2.291 129 c HN 1.038 nan 8.230 nan 0.000 0.514 130 G N 1.269 110.057 108.800 -0.021 0.000 2.938 130 G HA2 0.524 4.483 3.960 -0.003 0.000 0.258 130 G HA3 0.524 4.483 3.960 -0.003 0.000 0.258 130 G C 0.688 175.566 174.900 -0.036 0.000 1.356 130 G CA 0.268 45.352 45.100 -0.026 0.000 1.052 130 G HN 0.756 nan 8.290 nan 0.000 0.550 131 S N -1.476 114.188 115.700 -0.060 0.000 2.502 131 S HA 0.267 4.736 4.470 -0.003 0.000 0.215 131 S C 1.009 175.544 174.600 -0.110 0.000 1.009 131 S CA -0.360 57.798 58.200 -0.070 0.000 0.908 131 S CB -0.244 62.921 63.200 -0.059 0.000 0.801 131 S HN 0.290 nan 8.310 nan 0.000 0.505 132 L N 2.074 123.192 121.223 -0.174 0.000 2.461 132 L HA 0.146 4.484 4.340 -0.003 0.000 0.272 132 L C -0.117 176.618 176.870 -0.225 0.000 1.197 132 L CA -0.411 54.216 54.840 -0.356 0.000 0.836 132 L CB -0.255 41.455 42.059 -0.582 0.000 1.105 132 L HN 0.363 nan 8.230 nan 0.000 0.477 133 Y N 3.307 123.579 120.300 -0.047 0.000 3.078 133 Y HA -0.263 4.285 4.550 -0.003 0.000 0.202 133 Y C 0.924 176.761 175.900 -0.105 0.000 1.322 133 Y CA 0.518 58.570 58.100 -0.080 0.000 1.118 133 Y CB -2.257 36.176 38.460 -0.046 0.000 1.343 133 Y HN 0.711 nan 8.280 nan 0.000 0.499 134 Q N -2.291 117.521 119.800 0.021 0.000 2.460 134 Q HA -0.222 4.116 4.340 -0.003 0.000 0.248 134 Q C 1.099 177.128 176.000 0.049 0.000 0.847 134 Q CA 2.164 57.993 55.803 0.043 0.000 1.214 134 Q CB -1.768 26.936 28.738 -0.057 0.000 1.523 134 Q HN 1.922 nan 8.270 nan 0.000 0.602 135 G N -0.605 108.213 108.800 0.030 0.000 2.248 135 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.252 135 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.252 135 G C 0.279 175.232 174.900 0.087 0.000 1.085 135 G CA 0.507 45.609 45.100 0.003 0.000 0.845 135 G HN 1.058 nan 8.290 nan 0.000 0.494 136 V N -2.800 117.215 119.914 0.167 0.000 3.139 136 V HA 0.590 4.708 4.120 -0.003 0.000 0.307 136 V C 1.123 177.240 176.094 0.038 0.000 1.095 136 V CA -0.203 62.184 62.300 0.146 0.000 1.160 136 V CB 0.935 32.873 31.823 0.192 0.000 1.003 136 V HN 0.700 nan 8.190 nan 0.000 0.489 137 c N 3.256 121.843 118.600 -0.022 0.000 2.562 137 c HA 0.706 5.275 4.570 -0.003 0.000 0.332 137 c C 0.163 174.202 174.090 -0.085 0.000 1.201 137 c CA -0.789 55.503 56.329 -0.062 0.000 1.803 137 c CB 1.428 43.882 42.510 -0.094 0.000 2.328 137 c HN 1.012 nan 8.230 nan 0.000 0.500 138 K N 1.277 121.623 120.400 -0.091 0.000 2.316 138 K HA 0.674 4.992 4.320 -0.003 0.000 0.251 138 K C -1.511 175.003 176.600 -0.143 0.000 0.934 138 K CA -0.423 55.796 56.287 -0.114 0.000 0.802 138 K CB 1.775 34.217 32.500 -0.097 0.000 1.171 138 K HN 0.510 nan 8.250 nan 0.000 0.426 139 L N 4.358 125.487 121.223 -0.157 0.000 2.272 139 L HA 0.472 4.810 4.340 -0.003 0.000 0.289 139 L C -0.710 176.051 176.870 -0.183 0.000 1.032 139 L CA -0.758 53.987 54.840 -0.159 0.000 0.810 139 L CB 0.664 42.641 42.059 -0.136 0.000 1.205 139 L HN 0.342 nan 8.230 nan 0.000 0.422 140 L N 3.512 124.617 121.223 -0.196 0.000 2.346 140 L HA 0.552 4.890 4.340 -0.003 0.000 0.276 140 L C 0.110 176.900 176.870 -0.134 0.000 1.006 140 L CA -0.737 53.978 54.840 -0.208 0.000 0.817 140 L CB 1.924 43.808 42.059 -0.292 0.000 1.272 140 L HN 0.548 nan 8.230 nan 0.000 0.421 141 R N 1.497 121.971 120.500 -0.044 0.000 2.489 141 R HA 0.135 4.473 4.340 -0.003 0.000 0.287 141 R C 0.926 177.216 176.300 -0.015 0.000 1.053 141 R CA -0.062 56.041 56.100 0.006 0.000 1.036 141 R CB 0.562 30.925 30.300 0.106 0.000 0.966 141 R HN 0.697 nan 8.270 nan 0.000 0.432 142 L N 3.405 124.605 121.223 -0.039 0.000 2.079 142 L HA -0.257 4.081 4.340 -0.003 0.000 0.210 142 L C 1.532 178.480 176.870 0.130 0.000 1.081 142 L CA 1.360 56.191 54.840 -0.016 0.000 0.752 142 L CB -0.279 41.766 42.059 -0.023 0.000 0.896 142 L HN 0.777 nan 8.230 nan 0.000 0.433 143 D N 0.164 120.606 120.400 0.071 0.000 2.097 143 D HA -0.172 4.466 4.640 -0.003 0.000 0.195 143 D C 1.019 177.363 176.300 0.073 0.000 0.989 143 D CA 1.883 55.918 54.000 0.059 0.000 0.827 143 D CB -0.066 40.749 40.800 0.025 0.000 0.966 143 D HN 0.580 nan 8.370 nan 0.000 0.456 144 D N -1.154 119.298 120.400 0.085 0.000 2.516 144 D HA 0.013 4.652 4.640 -0.003 0.000 0.241 144 D C 1.074 177.445 176.300 0.119 0.000 1.246 144 D CA -0.129 53.929 54.000 0.096 0.000 0.808 144 D CB -0.180 40.668 40.800 0.080 0.000 1.147 144 D HN 0.129 nan 8.370 nan 0.000 0.527 145 L N 0.141 121.415 121.223 0.085 0.000 4.001 145 L HA -0.244 4.094 4.340 -0.003 0.000 0.413 145 L C -0.101 176.741 176.870 -0.047 0.000 1.185 145 L CA -0.012 54.812 54.840 -0.027 0.000 0.963 145 L CB -2.101 39.932 42.059 -0.043 0.000 1.976 145 L HN 0.122 nan 8.230 nan 0.000 0.939 146 F N 2.019 121.928 119.950 -0.067 0.000 2.578 146 F HA 0.244 4.769 4.527 -0.003 0.000 0.376 146 F C 1.032 176.782 175.800 -0.084 0.000 1.085 146 F CA -0.194 57.781 58.000 -0.042 0.000 1.260 146 F CB 0.392 39.380 39.000 -0.020 0.000 1.095 146 F HN -0.040 nan 8.300 nan 0.000 0.573 147 I N 8.716 128.787 120.570 -0.830 0.000 2.483 147 I HA -0.060 4.108 4.170 -0.003 0.000 0.291 147 I C 0.951 176.658 176.117 -0.685 0.000 1.112 147 I CA 0.183 61.117 61.300 -0.610 0.000 1.350 147 I CB 0.388 38.152 38.000 -0.394 0.000 1.419 147 I HN 0.750 nan 8.210 nan 0.000 0.523 148 L N 6.674 127.696 121.223 -0.334 0.000 2.095 148 L HA 0.131 4.469 4.340 -0.003 0.000 0.204 148 L C 0.584 177.364 176.870 -0.151 0.000 1.080 148 L CA 0.812 55.554 54.840 -0.164 0.000 0.759 148 L CB 0.030 42.050 42.059 -0.065 0.000 0.914 148 L HN 0.491 nan 8.230 nan 0.000 0.439 149 V N -0.810 119.004 119.914 -0.167 0.000 3.108 149 V HA 0.280 4.399 4.120 -0.003 0.000 0.287 149 V C -1.808 174.194 176.094 -0.154 0.000 1.436 149 V CA -0.678 61.535 62.300 -0.144 0.000 1.001 149 V CB 2.269 34.017 31.823 -0.125 0.000 1.141 149 V HN 0.205 nan 8.190 nan 0.000 0.443 150 E N 5.919 126.035 120.200 -0.140 0.000 2.518 150 E HA 0.504 4.853 4.350 -0.003 0.000 0.240 150 E C -2.776 173.727 176.600 -0.161 0.000 0.996 150 E CA -1.760 54.560 56.400 -0.133 0.000 0.768 150 E CB 1.935 31.586 29.700 -0.082 0.000 1.329 150 E HN 0.546 nan 8.360 nan 0.000 0.408 151 P HA 0.079 nan 4.420 nan 0.000 0.267 151 P C -0.632 176.480 177.300 -0.313 0.000 1.205 151 P CA 0.129 62.914 63.100 -0.526 0.000 0.765 151 P CB 0.801 31.848 31.700 -1.089 0.000 0.828 152 S N -0.056 115.589 115.700 -0.092 0.000 2.795 152 S HA 0.085 4.553 4.470 -0.003 0.000 0.230 152 S C 0.287 174.901 174.600 0.024 0.000 0.749 152 S CA -0.362 57.822 58.200 -0.027 0.000 1.066 152 S CB -1.454 61.801 63.200 0.091 0.000 1.466 152 S HN 0.657 nan 8.310 nan 0.000 0.502 153 H N -0.037 119.080 119.070 0.079 0.000 2.986 153 H HA 0.563 5.118 4.556 -0.003 0.000 0.267 153 H C 0.198 175.385 175.328 -0.235 0.000 1.072 153 H CA -0.409 55.606 56.048 -0.054 0.000 1.202 153 H CB 0.245 29.998 29.762 -0.014 0.000 1.535 153 H HN 0.203 nan 8.280 nan 0.000 0.522 154 K N 1.388 121.268 120.400 -0.867 0.000 2.221 154 K HA 0.181 4.500 4.320 -0.003 0.000 0.243 154 K C 0.667 176.809 176.600 -0.764 0.000 0.968 154 K CA -0.819 54.980 56.287 -0.813 0.000 0.846 154 K CB 1.843 33.669 32.500 -1.123 0.000 1.141 154 K HN 0.075 nan 8.250 nan 0.000 0.434 155 K N 1.812 121.980 120.400 -0.386 0.000 2.209 155 K HA -0.160 4.159 4.320 -0.003 0.000 0.204 155 K C 0.905 177.374 176.600 -0.218 0.000 1.048 155 K CA 1.661 57.860 56.287 -0.147 0.000 0.940 155 K CB 0.163 32.722 32.500 0.097 0.000 0.729 155 K HN 0.646 nan 8.250 nan 0.000 0.451 156 E N 0.816 120.743 120.200 -0.456 0.000 2.482 156 E HA -0.133 4.216 4.350 -0.003 0.000 0.196 156 E C 1.049 177.458 176.600 -0.319 0.000 1.047 156 E CA 0.621 56.738 56.400 -0.472 0.000 0.869 156 E CB -0.742 28.373 29.700 -0.975 0.000 0.836 156 E HN 0.661 nan 8.360 nan 0.000 0.520 157 H N -0.485 118.256 119.070 -0.548 0.000 2.547 157 H HA 0.034 4.589 4.556 -0.003 0.000 0.272 157 H C -0.263 174.823 175.328 -0.403 0.000 0.989 157 H CA 0.066 55.788 56.048 -0.543 0.000 1.214 157 H CB 0.084 29.433 29.762 -0.688 0.000 1.389 157 H HN 0.078 nan 8.280 nan 0.000 0.577 158 Y N 0.875 121.235 120.300 0.099 0.000 2.434 158 Y HA 0.134 4.682 4.550 -0.003 0.000 0.341 158 Y C 0.769 176.784 175.900 0.191 0.000 0.965 158 Y CA -0.760 57.436 58.100 0.160 0.000 1.205 158 Y CB 0.495 39.129 38.460 0.290 0.000 1.121 158 Y HN 0.045 nan 8.280 nan 0.000 0.507 159 L N 1.268 122.572 121.223 0.134 0.000 2.095 159 L HA 0.035 4.373 4.340 -0.003 0.000 0.204 159 L C 0.661 177.368 176.870 -0.272 0.000 1.080 159 L CA 1.061 55.905 54.840 0.007 0.000 0.759 159 L CB 0.164 42.203 42.059 -0.034 0.000 0.914 159 L HN 0.601 nan 8.230 nan 0.000 0.439 160 S N -1.889 113.421 115.700 -0.649 0.000 2.697 160 S HA 0.049 4.517 4.470 -0.003 0.000 0.313 160 S C 0.428 174.615 174.600 -0.687 0.000 0.954 160 S CA -0.163 57.320 58.200 -1.196 0.000 0.831 160 S CB 0.807 63.718 63.200 -0.480 0.000 1.030 160 S HN 0.180 nan 8.310 nan 0.000 0.466 161 S N 2.583 117.903 115.700 -0.633 0.000 2.607 161 S HA 0.167 4.635 4.470 -0.003 0.000 0.224 161 S C 0.782 175.355 174.600 -0.044 0.000 0.969 161 S CA 0.171 58.297 58.200 -0.125 0.000 0.927 161 S CB -0.364 62.915 63.200 0.132 0.000 0.772 161 S HN 0.798 nan 8.310 nan 0.000 0.533 162 V N 4.453 124.334 119.914 -0.056 0.000 2.720 162 V HA 0.025 4.143 4.120 -0.003 0.000 0.307 162 V C 1.217 177.322 176.094 0.018 0.000 1.071 162 V CA 0.613 62.929 62.300 0.026 0.000 1.199 162 V CB -0.019 31.846 31.823 0.069 0.000 0.900 162 V HN 0.809 nan 8.190 nan 0.000 0.494 163 N N 2.700 121.420 118.700 0.033 0.000 2.238 163 N HA 0.123 4.862 4.740 -0.003 0.000 0.235 163 N C -0.121 175.406 175.510 0.028 0.000 1.209 163 N CA -0.374 52.685 53.050 0.015 0.000 0.879 163 N CB 0.431 38.914 38.487 -0.006 0.000 1.136 163 N HN 0.613 nan 8.380 nan 0.000 0.517 164 K N 0.612 121.045 120.400 0.056 0.000 2.138 164 K HA 0.320 4.638 4.320 -0.003 0.000 0.263 164 K C 0.312 176.969 176.600 0.095 0.000 0.965 164 K CA -0.641 55.679 56.287 0.055 0.000 0.868 164 K CB 1.538 34.066 32.500 0.047 0.000 1.083 164 K HN 0.225 nan 8.250 nan 0.000 0.443 165 T N -1.659 112.944 114.554 0.081 0.000 2.726 165 T HA 0.309 4.658 4.350 -0.003 0.000 0.294 165 T C 1.079 175.874 174.700 0.159 0.000 1.013 165 T CA 0.068 62.251 62.100 0.139 0.000 0.996 165 T CB 0.801 69.696 68.868 0.045 0.000 1.016 165 T HN 0.830 nan 8.240 nan 0.000 0.529 166 G N -0.044 108.909 108.800 0.254 0.000 2.160 166 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.251 166 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.251 166 G C 0.580 175.676 174.900 0.326 0.000 1.008 166 G CA 1.090 46.345 45.100 0.259 0.000 0.724 166 G HN 1.662 nan 8.290 nan 0.000 0.514 167 T N -3.968 110.810 114.554 0.374 0.000 2.958 167 T HA 0.614 4.962 4.350 -0.003 0.000 0.256 167 T C 0.759 175.729 174.700 0.451 0.000 0.983 167 T CA 0.847 63.230 62.100 0.472 0.000 0.924 167 T CB 0.414 69.540 68.868 0.431 0.000 1.136 167 T HN 0.745 nan 8.240 nan 0.000 0.506 168 M N 0.741 120.564 119.600 0.372 0.000 2.464 168 M HA 0.712 5.190 4.480 -0.003 0.000 0.308 168 M C -2.229 174.278 176.300 0.345 0.000 1.127 168 M CA -1.054 54.412 55.300 0.277 0.000 0.913 168 M CB 2.560 35.233 32.600 0.122 0.000 1.689 168 M HN 0.215 nan 8.290 nan 0.000 0.445 169 Y N 1.511 121.935 120.300 0.206 0.000 2.544 169 Y HA 0.740 5.288 4.550 -0.002 0.000 0.342 169 Y C -0.553 175.531 175.900 0.307 0.000 1.062 169 Y CA -0.352 57.903 58.100 0.258 0.000 1.023 169 Y CB 2.518 41.211 38.460 0.387 0.000 1.308 169 Y HN 0.780 nan 8.280 nan 0.000 0.457 170 G N 1.447 110.293 108.800 0.077 0.000 2.605 170 G HA2 0.647 4.605 3.960 -0.003 0.000 0.296 170 G HA3 0.647 4.605 3.960 -0.003 0.000 0.296 170 G C -2.259 172.767 174.900 0.210 0.000 1.304 170 G CA -0.877 44.361 45.100 0.230 0.000 0.941 170 G HN 0.514 nan 8.290 nan 0.000 0.475 171 V N 1.256 121.351 119.914 0.302 0.000 2.569 171 V HA 0.372 4.490 4.120 -0.003 0.000 0.301 171 V C -0.400 175.842 176.094 0.247 0.000 1.044 171 V CA -0.503 61.910 62.300 0.188 0.000 0.874 171 V CB 1.580 33.433 31.823 0.050 0.000 1.002 171 V HN 0.675 nan 8.190 nan 0.000 0.424 172 I N 4.566 125.226 120.570 0.150 0.000 2.342 172 I HA 0.389 4.558 4.170 -0.003 0.000 0.291 172 I C -0.357 175.856 176.117 0.159 0.000 1.010 172 I CA -0.506 60.875 61.300 0.135 0.000 1.308 172 I CB 1.645 39.686 38.000 0.068 0.000 1.400 172 I HN 0.286 nan 8.210 nan 0.000 0.488 173 V N 7.755 127.782 119.914 0.188 0.000 2.326 173 V HA 0.454 4.572 4.120 -0.003 0.000 0.281 173 V C -0.059 176.100 176.094 0.107 0.000 1.015 173 V CA -0.536 61.868 62.300 0.173 0.000 0.823 173 V CB 1.146 33.141 31.823 0.287 0.000 1.009 173 V HN 0.680 nan 8.190 nan 0.000 0.436 174 R N 3.251 123.799 120.500 0.081 0.000 2.515 174 R HA 0.453 4.792 4.340 -0.003 0.000 0.291 174 R C -0.634 175.696 176.300 0.049 0.000 1.046 174 R CA -0.323 55.811 56.100 0.057 0.000 0.914 174 R CB 1.816 32.145 30.300 0.049 0.000 1.191 174 R HN 0.617 nan 8.270 nan 0.000 0.435 175 S N 2.794 118.517 115.700 0.038 0.000 2.516 175 S HA -0.017 4.451 4.470 -0.003 0.000 0.282 175 S C -0.024 174.593 174.600 0.030 0.000 1.286 175 S CA -0.092 58.126 58.200 0.029 0.000 1.066 175 S CB 0.855 64.067 63.200 0.021 0.000 0.884 175 S HN 0.559 nan 8.310 nan 0.000 0.491 176 E N 1.470 121.688 120.200 0.030 0.000 2.481 176 E HA 0.161 4.509 4.350 -0.003 0.000 0.263 176 E C 1.255 177.872 176.600 0.029 0.000 0.992 176 E CA 0.740 57.160 56.400 0.035 0.000 0.938 176 E CB 0.100 29.820 29.700 0.033 0.000 0.933 176 E HN 0.963 nan 8.360 nan 0.000 0.453 177 G N 3.158 111.977 108.800 0.032 0.000 2.187 177 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.261 177 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.261 177 G C -0.071 174.841 174.900 0.019 0.000 1.000 177 G CA 0.657 45.772 45.100 0.025 0.000 0.718 177 G HN 0.528 nan 8.290 nan 0.000 0.519 178 E N 0.034 120.246 120.200 0.019 0.000 2.359 178 E HA 0.366 4.715 4.350 -0.003 0.000 0.266 178 E C -0.743 175.864 176.600 0.011 0.000 0.920 178 E CA -0.957 55.451 56.400 0.014 0.000 0.788 178 E CB 1.071 30.779 29.700 0.014 0.000 1.279 178 E HN 0.130 nan 8.360 nan 0.000 0.438 179 D N 0.389 120.793 120.400 0.006 0.000 2.423 179 D HA 0.330 4.968 4.640 -0.003 0.000 0.238 179 D C 0.255 176.557 176.300 0.003 0.000 1.142 179 D CA 0.591 54.591 54.000 0.000 0.000 0.884 179 D CB 0.971 41.769 40.800 -0.004 0.000 1.199 179 D HN 0.527 nan 8.370 nan 0.000 0.438 180 G N 0.129 108.928 108.800 -0.002 0.000 3.135 180 G HA2 0.704 4.663 3.960 -0.003 0.000 0.278 180 G HA3 0.704 4.663 3.960 -0.003 0.000 0.278 180 G C -1.210 173.681 174.900 -0.016 0.000 1.302 180 G CA -0.817 44.286 45.100 0.004 0.000 0.880 180 G HN 0.498 nan 8.290 nan 0.000 0.574 181 K N -1.446 118.946 120.400 -0.013 0.000 2.527 181 K HA 0.712 5.030 4.320 -0.003 0.000 0.260 181 K C -2.037 174.529 176.600 -0.057 0.000 0.937 181 K CA -0.904 55.337 56.287 -0.077 0.000 0.826 181 K CB 2.448 34.858 32.500 -0.150 0.000 1.359 181 K HN 0.558 nan 8.250 nan 0.000 0.434 182 L N 2.387 123.542 121.223 -0.113 0.000 2.333 182 L HA 0.547 4.885 4.340 -0.003 0.000 0.280 182 L C -1.710 175.099 176.870 -0.102 0.000 1.004 182 L CA -0.349 54.476 54.840 -0.026 0.000 0.820 182 L CB 0.900 42.946 42.059 -0.022 0.000 1.247 182 L HN 0.650 nan 8.230 nan 0.000 0.416 183 F N 6.073 126.122 119.950 0.164 0.000 2.411 183 F HA 0.513 5.039 4.527 -0.002 0.000 0.350 183 F C 0.114 176.028 175.800 0.189 0.000 1.114 183 F CA -0.075 58.063 58.000 0.230 0.000 1.135 183 F CB 1.343 40.583 39.000 0.400 0.000 1.120 183 F HN 0.378 nan 8.300 nan 0.000 0.495 184 I N 2.854 123.506 120.570 0.136 0.000 2.468 184 I HA 0.628 4.797 4.170 -0.003 0.000 0.285 184 I C -0.342 175.588 176.117 -0.312 0.000 1.039 184 I CA -0.044 61.240 61.300 -0.027 0.000 1.074 184 I CB 1.195 39.188 38.000 -0.011 0.000 1.228 184 I HN 0.584 nan 8.210 nan 0.000 0.436 185 G N 4.058 112.503 108.800 -0.591 0.000 2.379 185 G HA2 0.630 4.588 3.960 -0.003 0.000 0.327 185 G HA3 0.630 4.588 3.960 -0.003 0.000 0.327 185 G C -1.043 173.344 174.900 -0.855 0.000 1.145 185 G CA -0.359 43.968 45.100 -1.288 0.000 0.905 185 G HN 0.522 nan 8.290 nan 0.000 0.466 186 T N -0.246 113.912 114.554 -0.659 0.000 2.932 186 T HA 0.617 4.965 4.350 -0.003 0.000 0.318 186 T C 0.103 174.919 174.700 0.194 0.000 1.265 186 T CA 0.146 62.216 62.100 -0.049 0.000 1.036 186 T CB 1.248 70.098 68.868 -0.031 0.000 1.209 186 T HN 1.227 nan 8.240 nan 0.000 0.484 187 A N 1.783 124.753 122.820 0.251 0.000 2.483 187 A HA 0.475 4.793 4.320 -0.003 0.000 0.238 187 A C 1.389 179.041 177.584 0.113 0.000 1.070 187 A CA 0.401 52.518 52.037 0.132 0.000 0.770 187 A CB -0.058 19.064 19.000 0.204 0.000 1.008 187 A HN 1.569 nan 8.150 nan 0.000 0.497 188 V N -1.865 118.119 119.914 0.116 0.000 3.432 188 V HA 0.264 4.383 4.120 -0.003 0.000 0.298 188 V C 0.404 176.631 176.094 0.221 0.000 1.464 188 V CA 0.641 63.066 62.300 0.209 0.000 1.046 188 V CB -0.485 31.516 31.823 0.297 0.000 0.887 188 V HN 0.873 nan 8.190 nan 0.000 0.441 189 D N 1.864 122.356 120.400 0.154 0.000 2.686 189 D HA -0.204 4.434 4.640 -0.003 0.000 0.235 189 D C 1.435 177.826 176.300 0.152 0.000 1.160 189 D CA 1.562 55.656 54.000 0.156 0.000 0.645 189 D CB -1.303 39.595 40.800 0.163 0.000 1.039 189 D HN 1.386 nan 8.370 nan 0.000 0.423 190 G N 0.334 109.215 108.800 0.135 0.000 2.189 190 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.267 190 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.267 190 G C 0.657 175.593 174.900 0.060 0.000 0.975 190 G CA 0.660 45.823 45.100 0.105 0.000 0.644 190 G HN 0.392 nan 8.290 nan 0.000 0.537 191 K N 0.851 121.317 120.400 0.111 0.000 3.173 191 K HA 0.185 4.503 4.320 -0.003 0.000 0.255 191 K C 1.921 178.479 176.600 -0.071 0.000 1.235 191 K CA 0.624 56.909 56.287 -0.004 0.000 1.250 191 K CB 0.549 33.208 32.500 0.264 0.000 1.382 191 K HN 0.726 nan 8.250 nan 0.000 0.421 192 Q N -0.437 119.337 119.800 -0.043 0.000 2.364 192 Q HA -0.143 4.196 4.340 -0.003 0.000 0.209 192 Q C 0.723 176.662 176.000 -0.101 0.000 0.977 192 Q CA 1.543 57.347 55.803 0.002 0.000 0.885 192 Q CB -0.001 28.768 28.738 0.053 0.000 0.941 192 Q HN 0.108 nan 8.270 nan 0.000 0.464 193 D N -0.644 119.582 120.400 -0.289 0.000 2.183 193 D HA -0.095 4.543 4.640 -0.003 0.000 0.203 193 D C 0.960 177.073 176.300 -0.312 0.000 0.969 193 D CA 0.970 54.766 54.000 -0.340 0.000 0.842 193 D CB 0.002 40.488 40.800 -0.523 0.000 0.957 193 D HN 0.352 nan 8.370 nan 0.000 0.484 194 Y N -0.846 119.162 120.300 -0.487 0.000 2.436 194 Y HA 0.182 4.730 4.550 -0.003 0.000 0.288 194 Y C 0.374 175.796 175.900 -0.796 0.000 1.112 194 Y CA -0.070 57.478 58.100 -0.920 0.000 1.220 194 Y CB 0.015 37.459 38.460 -1.694 0.000 1.073 194 Y HN -0.215 nan 8.280 nan 0.000 0.552 195 F N 1.156 121.233 119.950 0.211 0.000 2.557 195 F HA 0.502 5.027 4.527 -0.003 0.000 0.316 195 F C -2.611 173.272 175.800 0.138 0.000 1.141 195 F CA -3.571 54.542 58.000 0.187 0.000 0.922 195 F CB 1.114 40.225 39.000 0.184 0.000 1.194 195 F HN -0.282 nan 8.300 nan 0.000 0.443 196 P HA 0.047 nan 4.420 nan 0.000 0.272 196 P C 0.626 178.051 177.300 0.209 0.000 1.223 196 P CA -0.005 63.215 63.100 0.200 0.000 0.784 196 P CB 1.454 33.236 31.700 0.137 0.000 0.923 197 T N 0.640 115.320 114.554 0.211 0.000 2.942 197 T HA 0.017 4.366 4.350 -0.003 0.000 0.265 197 T C 0.488 175.219 174.700 0.052 0.000 1.062 197 T CA 0.834 63.057 62.100 0.205 0.000 1.139 197 T CB -0.385 68.675 68.868 0.320 0.000 0.883 197 T HN 0.277 nan 8.240 nan 0.000 0.468 198 L N 1.585 122.881 121.223 0.122 0.000 2.464 198 L HA 0.647 4.985 4.340 -0.003 0.000 0.266 198 L C -1.092 175.912 176.870 0.222 0.000 0.965 198 L CA -0.210 54.664 54.840 0.056 0.000 0.833 198 L CB 2.173 44.350 42.059 0.196 0.000 1.296 198 L HN 0.218 nan 8.230 nan 0.000 0.405 199 S N 1.447 117.267 115.700 0.200 0.000 2.596 199 S HA 0.878 5.346 4.470 -0.003 0.000 0.270 199 S C -1.050 173.703 174.600 0.254 0.000 1.155 199 S CA -0.255 58.073 58.200 0.213 0.000 0.827 199 S CB 1.465 64.760 63.200 0.159 0.000 1.130 199 S HN 0.988 nan 8.310 nan 0.000 0.467 200 S N 1.045 116.829 115.700 0.140 0.000 2.472 200 S HA 0.872 5.340 4.470 -0.003 0.000 0.303 200 S C -0.856 173.695 174.600 -0.082 0.000 1.099 200 S CA -0.975 57.151 58.200 -0.122 0.000 1.077 200 S CB 0.967 63.971 63.200 -0.325 0.000 1.031 200 S HN 0.747 nan 8.310 nan 0.000 0.487 201 R N 1.523 121.938 120.500 -0.142 0.000 2.807 201 R HA 0.489 4.828 4.340 -0.003 0.000 0.276 201 R C -0.781 175.452 176.300 -0.113 0.000 0.979 201 R CA -0.866 55.172 56.100 -0.105 0.000 0.928 201 R CB 1.198 31.431 30.300 -0.112 0.000 1.191 201 R HN 0.716 nan 8.270 nan 0.000 0.471 202 K N 1.227 121.574 120.400 -0.088 0.000 2.322 202 K HA 0.236 4.554 4.320 -0.003 0.000 0.283 202 K C -0.163 176.391 176.600 -0.075 0.000 1.042 202 K CA -0.328 55.916 56.287 -0.071 0.000 0.958 202 K CB 0.484 32.954 32.500 -0.051 0.000 0.984 202 K HN 0.092 nan 8.250 nan 0.000 0.473 203 L N 5.863 127.049 121.223 -0.061 0.000 2.495 203 L HA 0.310 4.648 4.340 -0.003 0.000 0.248 203 L C -2.580 174.265 176.870 -0.041 0.000 1.229 203 L CA -2.127 52.679 54.840 -0.057 0.000 0.942 203 L CB 0.835 42.865 42.059 -0.049 0.000 1.242 203 L HN 0.420 nan 8.230 nan 0.000 0.484 204 P HA 0.206 nan 4.420 nan 0.000 0.272 204 P C 0.509 177.794 177.300 -0.025 0.000 1.223 204 P CA -0.174 62.908 63.100 -0.029 0.000 0.784 204 P CB 0.745 32.428 31.700 -0.029 0.000 0.923 205 R N 0.499 120.990 120.500 -0.015 0.000 2.091 205 R HA -0.118 4.220 4.340 -0.003 0.000 0.238 205 R C 0.613 176.906 176.300 -0.013 0.000 1.136 205 R CA 1.199 57.293 56.100 -0.010 0.000 0.959 205 R CB -0.523 29.776 30.300 -0.002 0.000 0.856 205 R HN 0.583 nan 8.270 nan 0.000 0.437 206 D N 1.257 121.649 120.400 -0.014 0.000 2.339 206 D HA 0.018 4.656 4.640 -0.003 0.000 0.256 206 D C -1.536 174.750 176.300 -0.024 0.000 1.214 206 D CA -2.243 51.749 54.000 -0.013 0.000 0.877 206 D CB 1.283 42.078 40.800 -0.010 0.000 1.111 206 D HN -0.045 nan 8.370 nan 0.000 0.478 207 P HA -0.112 nan 4.420 nan 0.000 0.225 207 P C 0.118 177.392 177.300 -0.044 0.000 1.148 207 P CA 0.963 64.038 63.100 -0.041 0.000 0.779 207 P CB 0.326 32.007 31.700 -0.031 0.000 0.780 208 E N -0.498 119.686 120.200 -0.026 0.000 2.499 208 E HA 0.112 4.460 4.350 -0.003 0.000 0.199 208 E C 0.314 176.905 176.600 -0.016 0.000 1.016 208 E CA -0.287 56.099 56.400 -0.022 0.000 0.933 208 E CB 0.178 29.872 29.700 -0.011 0.000 1.050 208 E HN 0.039 nan 8.360 nan 0.000 0.462 209 S N 1.162 116.850 115.700 -0.020 0.000 2.552 209 S HA -0.041 4.428 4.470 -0.003 0.000 0.289 209 S C 1.490 176.091 174.600 0.001 0.000 1.304 209 S CA 0.085 58.278 58.200 -0.012 0.000 1.063 209 S CB 0.720 63.908 63.200 -0.019 0.000 0.848 209 S HN 0.348 nan 8.310 nan 0.000 0.499 210 S N 3.787 119.498 115.700 0.018 0.000 2.507 210 S HA 0.039 4.507 4.470 -0.003 0.000 0.235 210 S C 1.306 175.946 174.600 0.067 0.000 0.988 210 S CA 0.456 58.691 58.200 0.058 0.000 0.944 210 S CB -0.216 63.009 63.200 0.042 0.000 0.762 210 S HN 0.898 nan 8.310 nan 0.000 0.526 211 A N 0.545 123.379 122.820 0.022 0.000 2.387 211 A HA 0.551 4.869 4.320 -0.003 0.000 0.234 211 A C 0.669 178.238 177.584 -0.025 0.000 1.253 211 A CA -0.517 51.524 52.037 0.006 0.000 0.894 211 A CB -0.424 18.574 19.000 -0.003 0.000 0.963 211 A HN 0.473 nan 8.150 nan 0.000 0.508 212 M N 0.797 120.369 119.600 -0.047 0.000 2.390 212 M HA 0.210 4.689 4.480 -0.003 0.000 0.353 212 M C 0.462 176.668 176.300 -0.157 0.000 1.623 212 M CA 0.201 55.434 55.300 -0.112 0.000 1.065 212 M CB -1.041 31.469 32.600 -0.151 0.000 2.025 212 M HN 0.416 nan 8.290 nan 0.000 0.461 213 L N 2.198 123.336 121.223 -0.141 0.000 4.696 213 L HA -0.323 4.015 4.340 -0.003 0.000 0.425 213 L C -0.273 176.509 176.870 -0.147 0.000 1.115 213 L CA 0.313 55.066 54.840 -0.146 0.000 0.996 213 L CB -2.060 39.884 42.059 -0.193 0.000 2.077 213 L HN 0.640 nan 8.230 nan 0.000 0.792 214 D N -0.537 119.792 120.400 -0.120 0.000 2.400 214 D HA 0.173 4.811 4.640 -0.003 0.000 0.238 214 D C 0.237 176.412 176.300 -0.208 0.000 1.157 214 D CA 0.079 53.962 54.000 -0.195 0.000 0.889 214 D CB 0.280 41.028 40.800 -0.086 0.000 1.199 214 D HN -0.039 nan 8.370 nan 0.000 0.436 215 Y N 0.941 121.154 120.300 -0.144 0.000 2.712 215 Y HA -0.070 4.478 4.550 -0.003 0.000 0.333 215 Y C 1.874 177.709 175.900 -0.109 0.000 1.225 215 Y CA 0.253 58.259 58.100 -0.156 0.000 1.499 215 Y CB 0.212 38.545 38.460 -0.212 0.000 1.288 215 Y HN 0.523 nan 8.280 nan 0.000 0.575 216 E N 1.647 121.881 120.200 0.057 0.000 2.070 216 E HA -0.190 4.159 4.350 -0.003 0.000 0.197 216 E C -0.345 176.265 176.600 0.016 0.000 1.004 216 E CA 1.088 57.490 56.400 0.003 0.000 0.805 216 E CB 0.090 29.767 29.700 -0.038 0.000 0.744 216 E HN 0.458 nan 8.360 nan 0.000 0.451 217 L N 0.377 121.603 121.223 0.005 0.000 2.409 217 L HA 0.383 4.721 4.340 -0.003 0.000 0.272 217 L C -1.809 175.078 176.870 0.028 0.000 0.980 217 L CA -0.773 54.067 54.840 -0.001 0.000 0.826 217 L CB 2.053 44.084 42.059 -0.048 0.000 1.268 217 L HN 0.074 nan 8.230 nan 0.000 0.407 218 H N 3.043 122.071 119.070 -0.070 0.000 3.172 218 H HA 0.773 5.327 4.556 -0.003 0.000 0.322 218 H C -1.215 174.053 175.328 -0.099 0.000 1.003 218 H CA 0.206 56.197 56.048 -0.095 0.000 1.466 218 H CB 1.271 31.053 29.762 0.032 0.000 1.673 218 H HN 0.777 nan 8.280 nan 0.000 0.512 219 S N 2.265 117.765 115.700 -0.333 0.000 2.720 219 S HA 0.284 4.752 4.470 -0.003 0.000 0.287 219 S C 0.288 174.614 174.600 -0.455 0.000 1.168 219 S CA -0.758 57.225 58.200 -0.362 0.000 0.832 219 S CB 1.514 64.594 63.200 -0.201 0.000 1.166 219 S HN 0.331 nan 8.310 nan 0.000 0.493 220 D N 0.447 120.515 120.400 -0.553 0.000 2.106 220 D HA -0.023 4.616 4.640 -0.003 0.000 0.191 220 D C 0.820 176.629 176.300 -0.818 0.000 0.997 220 D CA 1.962 55.434 54.000 -0.880 0.000 0.834 220 D CB -0.295 39.599 40.800 -1.508 0.000 0.956 220 D HN 0.568 nan 8.370 nan 0.000 0.448 221 F N -1.177 118.724 119.950 -0.083 0.000 2.728 221 F HA 0.262 4.787 4.527 -0.003 0.000 0.314 221 F C 0.027 175.800 175.800 -0.044 0.000 1.094 221 F CA -0.309 57.657 58.000 -0.056 0.000 1.217 221 F CB 0.700 39.679 39.000 -0.036 0.000 1.056 221 F HN -0.315 nan 8.300 nan 0.000 0.577 222 V N -0.594 119.342 119.914 0.037 0.000 2.623 222 V HA 0.685 4.803 4.120 -0.003 0.000 0.304 222 V C -0.384 175.658 176.094 -0.087 0.000 1.054 222 V CA -0.783 61.520 62.300 0.005 0.000 0.882 222 V CB 1.529 33.368 31.823 0.027 0.000 1.002 222 V HN 0.014 nan 8.190 nan 0.000 0.424 223 S N 1.434 117.052 115.700 -0.137 0.000 2.588 223 S HA 0.471 4.939 4.470 -0.003 0.000 0.275 223 S C 0.142 174.497 174.600 -0.409 0.000 1.130 223 S CA -0.406 57.658 58.200 -0.227 0.000 0.855 223 S CB 2.120 65.184 63.200 -0.225 0.000 1.116 223 S HN 1.023 nan 8.310 nan 0.000 0.472 224 S N 1.341 116.724 115.700 -0.527 0.000 3.697 224 S HA 0.505 4.974 4.470 -0.003 0.000 0.207 224 S C -0.276 173.501 174.600 -1.371 0.000 1.459 224 S CA -0.478 57.160 58.200 -0.937 0.000 1.122 224 S CB -1.479 61.478 63.200 -0.405 0.000 1.311 224 S HN 0.596 nan 8.310 nan 0.000 0.487 225 L N -2.022 118.449 121.223 -1.253 0.000 2.622 225 L HA 0.758 5.097 4.340 -0.003 0.000 0.258 225 L C -1.485 175.214 176.870 -0.284 0.000 0.996 225 L CA -1.135 53.303 54.840 -0.670 0.000 0.858 225 L CB 1.055 42.772 42.059 -0.570 0.000 1.449 225 L HN 0.017 nan 8.230 nan 0.000 0.411 226 I N 1.170 121.750 120.570 0.018 0.000 2.436 226 I HA 0.512 4.680 4.170 -0.003 0.000 0.289 226 I C -0.420 175.762 176.117 0.108 0.000 1.010 226 I CA -0.520 60.826 61.300 0.077 0.000 1.098 226 I CB 1.663 39.767 38.000 0.173 0.000 1.266 226 I HN 0.744 nan 8.210 nan 0.000 0.434 227 K N 5.758 126.198 120.400 0.066 0.000 2.138 227 K HA 0.611 4.929 4.320 -0.003 0.000 0.263 227 K C -0.377 176.339 176.600 0.193 0.000 0.965 227 K CA -0.731 55.624 56.287 0.114 0.000 0.868 227 K CB 2.225 34.750 32.500 0.042 0.000 1.083 227 K HN 0.443 nan 8.250 nan 0.000 0.443 228 I N 4.660 125.401 120.570 0.284 0.000 2.517 228 I HA 0.074 4.242 4.170 -0.003 0.000 0.285 228 I C -2.030 174.187 176.117 0.167 0.000 1.106 228 I CA -2.005 59.525 61.300 0.382 0.000 1.402 228 I CB 0.386 38.632 38.000 0.410 0.000 1.399 228 I HN 0.248 nan 8.210 nan 0.000 0.535 229 P HA 0.020 nan 4.420 nan 0.000 0.268 229 P C 0.640 177.934 177.300 -0.009 0.000 1.205 229 P CA -0.140 62.958 63.100 -0.003 0.000 0.771 229 P CB 0.685 32.347 31.700 -0.063 0.000 0.858 230 S N 0.817 116.503 115.700 -0.024 0.000 2.399 230 S HA -0.196 4.273 4.470 -0.003 0.000 0.231 230 S C 1.352 175.928 174.600 -0.040 0.000 1.022 230 S CA 1.370 59.553 58.200 -0.029 0.000 0.983 230 S CB -0.899 62.278 63.200 -0.038 0.000 0.803 230 S HN 0.369 nan 8.310 nan 0.000 0.480 231 D N 1.848 122.216 120.400 -0.052 0.000 2.149 231 D HA -0.057 4.581 4.640 -0.003 0.000 0.198 231 D C 2.007 178.257 176.300 -0.084 0.000 0.990 231 D CA 1.680 55.644 54.000 -0.060 0.000 0.839 231 D CB -0.787 39.975 40.800 -0.063 0.000 0.948 231 D HN 0.462 nan 8.370 nan 0.000 0.460 232 T N 0.784 115.262 114.554 -0.126 0.000 2.788 232 T HA -0.067 4.281 4.350 -0.003 0.000 0.268 232 T C 2.209 176.781 174.700 -0.213 0.000 1.044 232 T CA 0.518 62.474 62.100 -0.240 0.000 1.139 232 T CB -0.149 68.477 68.868 -0.403 0.000 0.867 232 T HN 0.115 nan 8.240 nan 0.000 0.454 233 L N 0.668 121.831 121.223 -0.099 0.000 2.109 233 L HA 0.023 4.361 4.340 -0.003 0.000 0.207 233 L C 2.961 179.830 176.870 -0.002 0.000 1.086 233 L CA 0.990 55.827 54.840 -0.006 0.000 0.760 233 L CB -0.562 41.523 42.059 0.044 0.000 0.910 233 L HN 0.215 nan 8.230 nan 0.000 0.437 234 A N -0.388 122.421 122.820 -0.017 0.000 1.933 234 A HA -0.202 4.117 4.320 -0.003 0.000 0.218 234 A C 2.194 179.775 177.584 -0.005 0.000 1.175 234 A CA 1.570 53.604 52.037 -0.006 0.000 0.628 234 A CB -0.529 18.462 19.000 -0.014 0.000 0.814 234 A HN 0.299 nan 8.150 nan 0.000 0.444 235 L N -0.985 120.220 121.223 -0.029 0.000 2.095 235 L HA 0.097 4.435 4.340 -0.003 0.000 0.204 235 L C 0.247 177.114 176.870 -0.005 0.000 1.080 235 L CA 1.437 56.263 54.840 -0.023 0.000 0.759 235 L CB 0.202 42.230 42.059 -0.052 0.000 0.914 235 L HN 0.113 nan 8.230 nan 0.000 0.439 236 V N -0.123 119.771 119.914 -0.033 0.000 2.398 236 V HA 0.203 4.321 4.120 -0.003 0.000 0.282 236 V C 0.896 176.973 176.094 -0.027 0.000 1.014 236 V CA 0.233 62.502 62.300 -0.051 0.000 0.838 236 V CB 1.135 32.890 31.823 -0.114 0.000 1.018 236 V HN 0.335 nan 8.190 nan 0.000 0.432 237 S N 1.759 117.506 115.700 0.077 0.000 2.522 237 S HA -0.107 4.361 4.470 -0.003 0.000 0.227 237 S C 1.309 176.017 174.600 0.180 0.000 0.986 237 S CA 0.886 59.161 58.200 0.125 0.000 0.929 237 S CB -0.336 62.946 63.200 0.137 0.000 0.769 237 S HN 0.919 nan 8.310 nan 0.000 0.529 238 H N -0.565 118.603 119.070 0.162 0.000 2.524 238 H HA 0.307 4.861 4.556 -0.003 0.000 0.280 238 H C -0.031 175.412 175.328 0.191 0.000 1.018 238 H CA -0.937 55.217 56.048 0.177 0.000 1.165 238 H CB -0.757 29.116 29.762 0.186 0.000 1.411 238 H HN 0.434 nan 8.280 nan 0.000 0.569 239 F N 2.794 122.627 119.950 -0.196 0.000 2.538 239 F HA 0.268 4.793 4.527 -0.003 0.000 0.371 239 F C -0.197 175.539 175.800 -0.106 0.000 1.087 239 F CA 0.493 58.380 58.000 -0.188 0.000 1.250 239 F CB 0.512 39.408 39.000 -0.173 0.000 1.110 239 F HN 0.176 nan 8.300 nan 0.000 0.570 240 D N 4.596 124.440 120.400 -0.927 0.000 2.742 240 D HA 0.382 5.021 4.640 -0.003 0.000 0.262 240 D C -1.454 174.079 176.300 -1.278 0.000 1.240 240 D CA -0.416 53.103 54.000 -0.802 0.000 0.752 240 D CB 1.436 41.962 40.800 -0.457 0.000 1.290 240 D HN 0.409 nan 8.370 nan 0.000 0.420 241 I N 1.927 121.896 120.570 -1.003 0.000 2.418 241 I HA 0.403 4.572 4.170 -0.003 0.000 0.287 241 I C -0.666 174.993 176.117 -0.763 0.000 1.008 241 I CA -0.757 59.982 61.300 -0.936 0.000 1.104 241 I CB 1.162 38.747 38.000 -0.692 0.000 1.264 241 I HN 0.119 nan 8.210 nan 0.000 0.438 242 F N 5.457 125.280 119.950 -0.212 0.000 2.415 242 F HA 0.413 4.939 4.527 -0.003 0.000 0.348 242 F C -0.388 175.356 175.800 -0.094 0.000 1.119 242 F CA -0.749 57.248 58.000 -0.005 0.000 1.069 242 F CB 0.487 39.547 39.000 0.099 0.000 1.124 242 F HN 0.252 nan 8.300 nan 0.000 0.472 243 Y N 4.210 124.693 120.300 0.304 0.000 2.434 243 Y HA 0.279 4.827 4.550 -0.003 0.000 0.341 243 Y C 0.948 177.067 175.900 0.364 0.000 0.965 243 Y CA -0.626 57.661 58.100 0.312 0.000 1.205 243 Y CB 0.634 39.286 38.460 0.320 0.000 1.121 243 Y HN 0.485 nan 8.280 nan 0.000 0.507 244 I N 2.558 123.351 120.570 0.371 0.000 2.731 244 I HA -0.056 4.112 4.170 -0.003 0.000 0.260 244 I C -0.113 176.122 176.117 0.196 0.000 1.138 244 I CA 0.787 62.267 61.300 0.300 0.000 1.461 244 I CB -0.392 37.734 38.000 0.209 0.000 1.128 244 I HN 0.493 nan 8.210 nan 0.000 0.438 245 Y N -0.246 119.937 120.300 -0.196 0.000 2.677 245 Y HA 0.608 5.157 4.550 -0.002 0.000 0.334 245 Y C -0.543 175.023 175.900 -0.555 0.000 1.196 245 Y CA -1.023 56.599 58.100 -0.797 0.000 1.059 245 Y CB 1.558 39.832 38.460 -0.310 0.000 1.315 245 Y HN -0.033 nan 8.280 nan 0.000 0.455 246 G N 1.720 109.747 108.800 -1.289 0.000 2.673 246 G HA2 0.629 4.587 3.960 -0.003 0.000 0.292 246 G HA3 0.629 4.587 3.960 -0.003 0.000 0.292 246 G C -2.243 172.200 174.900 -0.762 0.000 1.450 246 G CA -0.429 44.116 45.100 -0.925 0.000 0.837 246 G HN 1.006 nan 8.290 nan 0.000 0.505 247 F N -1.117 118.452 119.950 -0.635 0.000 2.719 247 F HA 0.858 5.384 4.527 -0.002 0.000 0.309 247 F C -0.283 175.419 175.800 -0.165 0.000 1.138 247 F CA -1.467 56.312 58.000 -0.370 0.000 0.943 247 F CB 1.161 39.970 39.000 -0.318 0.000 1.304 247 F HN 0.919 nan 8.300 nan 0.000 0.445 248 A N 1.295 124.156 122.820 0.069 0.000 2.306 248 A HA 0.794 5.112 4.320 -0.003 0.000 0.314 248 A C -0.499 177.258 177.584 0.289 0.000 1.164 248 A CA -0.410 51.685 52.037 0.096 0.000 0.822 248 A CB 1.077 20.105 19.000 0.047 0.000 1.130 248 A HN 1.136 nan 8.150 nan 0.000 0.496 249 S N 0.880 116.785 115.700 0.341 0.000 2.652 249 S HA 0.573 5.041 4.470 -0.003 0.000 0.273 249 S C 0.292 175.081 174.600 0.315 0.000 1.172 249 S CA 0.798 59.182 58.200 0.307 0.000 1.009 249 S CB 0.182 63.560 63.200 0.297 0.000 1.094 249 S HN 2.780 nan 8.310 nan 0.000 0.471 250 G N 4.097 112.998 108.800 0.168 0.000 2.556 250 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.283 250 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.283 250 G C 0.885 175.755 174.900 -0.050 0.000 1.177 250 G CA 0.302 45.458 45.100 0.094 0.000 0.978 250 G HN 1.744 nan 8.290 nan 0.000 0.554 251 G N -0.509 108.106 108.800 -0.308 0.000 3.026 251 G HA2 0.473 4.432 3.960 -0.003 0.000 0.208 251 G HA3 0.473 4.432 3.960 -0.003 0.000 0.208 251 G C 0.099 174.529 174.900 -0.784 0.000 1.169 251 G CA 0.732 45.443 45.100 -0.650 0.000 0.788 251 G HN 0.528 nan 8.290 nan 0.000 0.533 252 F N -0.924 118.971 119.950 -0.092 0.000 2.603 252 F HA 0.603 5.128 4.527 -0.003 0.000 0.317 252 F C -0.094 175.469 175.800 -0.395 0.000 1.066 252 F CA -1.551 56.261 58.000 -0.313 0.000 0.941 252 F CB 1.999 40.699 39.000 -0.499 0.000 1.291 252 F HN -0.041 nan 8.300 nan 0.000 0.472 253 V N -0.754 118.872 119.914 -0.481 0.000 2.715 253 V HA 0.706 4.824 4.120 -0.003 0.000 0.310 253 V C -1.732 173.841 176.094 -0.869 0.000 1.054 253 V CA -1.071 60.856 62.300 -0.621 0.000 0.928 253 V CB 1.713 33.032 31.823 -0.841 0.000 1.007 253 V HN 0.691 nan 8.190 nan 0.000 0.437 254 Y N 2.286 122.046 120.300 -0.901 0.000 2.442 254 Y HA 0.792 5.341 4.550 -0.002 0.000 0.344 254 Y C -0.817 174.493 175.900 -0.983 0.000 0.976 254 Y CA -0.651 56.890 58.100 -0.931 0.000 1.040 254 Y CB 2.433 39.999 38.460 -1.491 0.000 1.228 254 Y HN 0.664 nan 8.280 nan 0.000 0.451 255 F N 3.013 122.825 119.950 -0.230 0.000 2.540 255 F HA 0.606 5.131 4.527 -0.003 0.000 0.317 255 F C -0.872 174.907 175.800 -0.035 0.000 1.104 255 F CA -0.891 57.082 58.000 -0.045 0.000 0.913 255 F CB 1.660 40.753 39.000 0.156 0.000 1.170 255 F HN 0.173 nan 8.300 nan 0.000 0.450 256 L N 3.344 124.684 121.223 0.195 0.000 2.305 256 L HA 0.645 4.983 4.340 -0.003 0.000 0.284 256 L C -0.261 176.707 176.870 0.162 0.000 1.013 256 L CA -0.581 54.350 54.840 0.151 0.000 0.819 256 L CB 1.683 43.889 42.059 0.247 0.000 1.227 256 L HN 0.693 nan 8.230 nan 0.000 0.417 257 T N 0.064 114.666 114.554 0.080 0.000 2.908 257 T HA 0.791 5.140 4.350 -0.003 0.000 0.290 257 T C -0.517 174.170 174.700 -0.023 0.000 1.034 257 T CA -0.769 61.269 62.100 -0.104 0.000 1.010 257 T CB 2.390 71.038 68.868 -0.365 0.000 1.068 257 T HN 0.158 nan 8.240 nan 0.000 0.481 258 V N 2.980 122.834 119.914 -0.101 0.000 2.656 258 V HA 0.720 4.839 4.120 -0.003 0.000 0.307 258 V C -0.540 175.442 176.094 -0.186 0.000 1.051 258 V CA -0.782 61.421 62.300 -0.161 0.000 0.893 258 V CB 1.481 33.032 31.823 -0.453 0.000 0.999 258 V HN 1.164 nan 8.190 nan 0.000 0.426 259 Q N 3.773 123.480 119.800 -0.156 0.000 2.534 259 Q HA 0.619 4.958 4.340 -0.003 0.000 0.290 259 Q C -3.202 172.769 176.000 -0.048 0.000 0.991 259 Q CA -2.205 53.436 55.803 -0.269 0.000 0.783 259 Q CB 2.642 31.006 28.738 -0.623 0.000 1.470 259 Q HN 0.383 nan 8.270 nan 0.000 0.406 260 P HA 0.082 nan 4.420 nan 0.000 0.271 260 P C -0.677 176.628 177.300 0.008 0.000 1.218 260 P CA -0.092 62.851 63.100 -0.263 0.000 0.780 260 P CB 0.606 32.192 31.700 -0.189 0.000 0.901 261 E N 1.071 121.279 120.200 0.014 0.000 2.392 261 E HA 0.193 4.541 4.350 -0.003 0.000 0.259 261 E C -0.523 176.155 176.600 0.130 0.000 1.108 261 E CA 0.296 56.767 56.400 0.119 0.000 0.916 261 E CB 0.129 29.907 29.700 0.130 0.000 0.989 261 E HN 0.230 nan 8.360 nan 0.000 0.432 262 T N 4.447 119.075 114.554 0.124 0.000 2.824 262 T HA 0.459 4.807 4.350 -0.003 0.000 0.280 262 T C -2.096 172.637 174.700 0.055 0.000 0.995 262 T CA -1.280 60.864 62.100 0.074 0.000 1.009 262 T CB 1.204 70.112 68.868 0.066 0.000 0.955 262 T HN 0.437 nan 8.240 nan 0.000 0.452 275 F N 1.677 121.595 119.950 -0.054 0.000 2.425 275 F HA 0.657 5.182 4.527 -0.003 0.000 0.331 275 F C -0.215 175.459 175.800 -0.209 0.000 1.085 275 F CA -0.434 57.563 58.000 -0.004 0.000 1.028 275 F CB 1.575 40.599 39.000 0.040 0.000 1.177 275 F HN 0.145 nan 8.300 nan 0.000 0.487 276 Y N -0.026 120.432 120.300 0.264 0.000 2.446 276 Y HA 0.464 5.012 4.550 -0.003 0.000 0.345 276 Y C 0.091 176.059 175.900 0.114 0.000 0.984 276 Y CA -0.941 57.236 58.100 0.127 0.000 1.058 276 Y CB 2.350 40.820 38.460 0.017 0.000 1.220 276 Y HN 0.429 nan 8.280 nan 0.000 0.455 277 T N 1.880 116.552 114.554 0.196 0.000 2.807 277 T HA 0.527 4.875 4.350 -0.003 0.000 0.279 277 T C -0.788 173.994 174.700 0.136 0.000 0.993 277 T CA -0.544 61.654 62.100 0.162 0.000 0.970 277 T CB 0.335 69.293 68.868 0.150 0.000 0.950 277 T HN 0.593 nan 8.240 nan 0.000 0.441 278 S N 4.773 120.590 115.700 0.194 0.000 2.480 278 S HA 0.642 5.110 4.470 -0.003 0.000 0.286 278 S C -0.213 174.671 174.600 0.474 0.000 1.180 278 S CA -0.837 57.532 58.200 0.282 0.000 1.075 278 S CB 0.787 64.169 63.200 0.303 0.000 0.996 278 S HN 0.670 nan 8.310 nan 0.000 0.487 279 R N 1.516 122.287 120.500 0.452 0.000 2.771 279 R HA 0.541 4.879 4.340 -0.003 0.000 0.274 279 R C -1.127 175.135 176.300 -0.064 0.000 0.987 279 R CA -0.744 55.519 56.100 0.272 0.000 0.908 279 R CB 1.646 32.036 30.300 0.150 0.000 1.213 279 R HN 0.511 nan 8.270 nan 0.000 0.468 280 I N 2.107 122.473 120.570 -0.340 0.000 2.315 280 I HA 0.269 4.437 4.170 -0.003 0.000 0.291 280 I C -0.343 175.648 176.117 -0.210 0.000 1.006 280 I CA -0.854 60.188 61.300 -0.429 0.000 1.265 280 I CB 1.602 39.284 38.000 -0.530 0.000 1.387 280 I HN 0.131 nan 8.210 nan 0.000 0.475 281 V N 7.217 127.031 119.914 -0.167 0.000 2.398 281 V HA 0.471 4.589 4.120 -0.003 0.000 0.286 281 V C 0.046 175.947 176.094 -0.321 0.000 1.026 281 V CA -0.633 61.515 62.300 -0.253 0.000 0.868 281 V CB 1.665 33.409 31.823 -0.131 0.000 0.982 281 V HN 0.687 nan 8.190 nan 0.000 0.443 282 R N 4.528 124.745 120.500 -0.472 0.000 2.599 282 R HA 0.803 5.141 4.340 -0.003 0.000 0.295 282 R C -1.774 174.229 176.300 -0.495 0.000 0.963 282 R CA -0.631 55.109 56.100 -0.598 0.000 0.883 282 R CB 1.580 31.461 30.300 -0.700 0.000 1.171 282 R HN 0.684 nan 8.270 nan 0.000 0.450 283 L N 2.881 123.821 121.223 -0.470 0.000 2.370 283 L HA 0.514 4.852 4.340 -0.003 0.000 0.266 283 L C -0.437 176.331 176.870 -0.170 0.000 1.002 283 L CA -1.072 53.577 54.840 -0.319 0.000 0.818 283 L CB 2.267 44.087 42.059 -0.399 0.000 1.325 283 L HN 0.700 nan 8.230 nan 0.000 0.418 284 c N 1.204 119.793 118.600 -0.018 0.000 2.644 284 c HA 0.063 4.631 4.570 -0.003 0.000 0.417 284 c C 1.923 175.975 174.090 -0.063 0.000 1.304 284 c CA -0.418 55.898 56.329 -0.022 0.000 2.035 284 c CB 0.275 42.768 42.510 -0.028 0.000 2.673 284 c HN 0.828 nan 8.230 nan 0.000 0.602 285 K N 0.846 121.180 120.400 -0.110 0.000 2.147 285 K HA -0.130 4.188 4.320 -0.003 0.000 0.205 285 K C 0.355 177.053 176.600 0.162 0.000 1.049 285 K CA 1.278 57.592 56.287 0.046 0.000 0.936 285 K CB -0.008 32.485 32.500 -0.011 0.000 0.722 285 K HN 0.643 nan 8.250 nan 0.000 0.446 286 D N 1.135 121.564 120.400 0.048 0.000 2.493 286 D HA 0.071 4.710 4.640 -0.003 0.000 0.235 286 D C -1.572 174.756 176.300 0.046 0.000 1.117 286 D CA -0.377 53.654 54.000 0.051 0.000 0.930 286 D CB 0.389 41.189 40.800 0.001 0.000 1.010 286 D HN -0.020 nan 8.370 nan 0.000 0.514 287 D N 3.236 123.702 120.400 0.110 0.000 3.036 287 D HA 0.191 4.829 4.640 -0.003 0.000 0.244 287 D C -2.230 174.195 176.300 0.207 0.000 1.337 287 D CA -1.151 52.908 54.000 0.100 0.000 0.829 287 D CB 1.130 41.971 40.800 0.069 0.000 1.478 287 D HN 0.091 nan 8.370 nan 0.000 0.570 288 P HA -0.030 nan 4.420 nan 0.000 0.226 288 P C 0.840 178.193 177.300 0.088 0.000 1.153 288 P CA 0.687 63.868 63.100 0.135 0.000 0.777 288 P CB 0.254 31.973 31.700 0.031 0.000 0.794 289 K N -2.019 118.387 120.400 0.011 0.000 2.418 289 K HA 0.066 4.384 4.320 -0.003 0.000 0.195 289 K C -0.104 176.549 176.600 0.087 0.000 1.035 289 K CA 0.054 56.250 56.287 -0.151 0.000 1.003 289 K CB -0.218 31.922 32.500 -0.601 0.000 0.793 289 K HN -0.071 nan 8.250 nan 0.000 0.494 290 F N 0.251 120.189 119.950 -0.021 0.000 3.034 290 F HA -0.281 4.245 4.527 -0.002 0.000 0.286 290 F C 0.778 176.713 175.800 0.225 0.000 0.804 290 F CA 0.599 58.674 58.000 0.124 0.000 1.161 290 F CB -2.763 36.309 39.000 0.120 0.000 1.317 290 F HN 0.374 nan 8.300 nan 0.000 0.453 291 H N -1.488 117.696 119.070 0.191 0.000 2.546 291 H HA -0.019 4.535 4.556 -0.003 0.000 0.277 291 H C 2.079 177.454 175.328 0.078 0.000 1.004 291 H CA 0.841 56.958 56.048 0.114 0.000 1.231 291 H CB 0.229 30.029 29.762 0.063 0.000 1.382 291 H HN 0.399 nan 8.280 nan 0.000 0.580 292 S N -0.162 115.637 115.700 0.165 0.000 2.593 292 S HA -0.117 4.352 4.470 -0.003 0.000 0.217 292 S C 0.481 175.121 174.600 0.065 0.000 0.966 292 S CA -0.471 57.767 58.200 0.064 0.000 0.914 292 S CB -0.654 62.550 63.200 0.007 0.000 0.776 292 S HN 0.347 nan 8.310 nan 0.000 0.523 293 Y N 2.047 122.341 120.300 -0.009 0.000 2.745 293 Y HA 0.306 4.854 4.550 -0.002 0.000 0.335 293 Y C -0.174 175.727 175.900 0.001 0.000 1.212 293 Y CA 0.240 58.323 58.100 -0.029 0.000 1.535 293 Y CB 0.312 38.789 38.460 0.028 0.000 1.220 293 Y HN 0.134 nan 8.280 nan 0.000 0.531 294 V N 6.521 126.274 119.914 -0.270 0.000 2.686 294 V HA 0.536 4.655 4.120 -0.003 0.000 0.306 294 V C -1.294 174.626 176.094 -0.289 0.000 1.065 294 V CA -0.347 61.865 62.300 -0.146 0.000 0.894 294 V CB 2.173 33.946 31.823 -0.084 0.000 1.004 294 V HN 0.716 nan 8.190 nan 0.000 0.424 295 S N 7.103 122.752 115.700 -0.086 0.000 2.605 295 S HA 0.778 5.246 4.470 -0.003 0.000 0.308 295 S C -1.227 173.406 174.600 0.055 0.000 1.113 295 S CA -0.551 57.633 58.200 -0.026 0.000 1.049 295 S CB 0.767 64.075 63.200 0.180 0.000 1.001 295 S HN 0.703 nan 8.310 nan 0.000 0.480 296 L N 5.610 126.846 121.223 0.021 0.000 2.362 296 L HA 0.604 4.942 4.340 -0.003 0.000 0.271 296 L C -2.357 174.582 176.870 0.116 0.000 1.002 296 L CA -2.666 52.213 54.840 0.065 0.000 0.818 296 L CB 2.431 44.512 42.059 0.037 0.000 1.298 296 L HN 0.450 nan 8.230 nan 0.000 0.420 297 P HA 0.204 nan 4.420 nan 0.000 0.272 297 P C -1.213 176.297 177.300 0.348 0.000 1.223 297 P CA 0.103 63.353 63.100 0.249 0.000 0.784 297 P CB 0.407 32.218 31.700 0.184 0.000 0.923 298 F N -1.327 118.681 119.950 0.096 0.000 2.662 298 F HA 0.896 5.421 4.527 -0.003 0.000 0.312 298 F C -0.305 175.488 175.800 -0.012 0.000 1.113 298 F CA -0.822 57.233 58.000 0.091 0.000 0.951 298 F CB 1.648 40.661 39.000 0.021 0.000 1.344 298 F HN 0.664 nan 8.300 nan 0.000 0.462 299 G N -0.375 108.229 108.800 -0.326 0.000 2.320 299 G HA2 0.484 4.442 3.960 -0.003 0.000 0.296 299 G HA3 0.484 4.442 3.960 -0.003 0.000 0.296 299 G C -1.903 172.719 174.900 -0.464 0.000 1.306 299 G CA -0.342 44.144 45.100 -1.023 0.000 0.836 299 G HN 1.612 nan 8.290 nan 0.000 0.517 300 c N -1.424 116.921 118.600 -0.425 0.000 3.236 300 c HA 1.027 5.595 4.570 -0.003 0.000 0.312 300 c C 0.131 174.249 174.090 0.048 0.000 1.374 300 c CA -0.139 56.108 56.329 -0.136 0.000 1.455 300 c CB 1.205 43.633 42.510 -0.137 0.000 1.834 300 c HN 1.797 nan 8.230 nan 0.000 0.460 301 T N -1.062 113.538 114.554 0.076 0.000 2.896 301 T HA 0.845 5.193 4.350 -0.003 0.000 0.297 301 T C -1.102 173.687 174.700 0.148 0.000 1.108 301 T CA -0.510 61.673 62.100 0.138 0.000 1.004 301 T CB 1.939 70.831 68.868 0.040 0.000 1.159 301 T HN 1.322 nan 8.240 nan 0.000 0.499 302 R N 1.159 121.775 120.500 0.192 0.000 2.522 302 R HA 0.531 4.869 4.340 -0.003 0.000 0.273 302 R C -0.388 175.969 176.300 0.094 0.000 1.133 302 R CA 0.117 56.295 56.100 0.131 0.000 0.969 302 R CB 1.160 31.544 30.300 0.140 0.000 1.235 302 R HN 1.893 nan 8.270 nan 0.000 0.433 303 A N 2.594 125.439 122.820 0.043 0.000 2.687 303 A HA -0.119 4.199 4.320 -0.003 0.000 0.299 303 A C 1.111 178.702 177.584 0.012 0.000 1.497 303 A CA 1.820 53.870 52.037 0.022 0.000 0.751 303 A CB -2.153 16.860 19.000 0.022 0.000 1.048 303 A HN 2.237 nan 8.150 nan 0.000 0.464 304 G N -3.559 105.242 108.800 0.002 0.000 2.199 304 G HA2 -0.039 3.920 3.960 -0.003 0.000 0.254 304 G HA3 -0.039 3.920 3.960 -0.003 0.000 0.254 304 G C 0.417 175.288 174.900 -0.049 0.000 0.982 304 G CA 0.502 45.592 45.100 -0.017 0.000 0.632 304 G HN 1.891 nan 8.290 nan 0.000 0.529 305 V N 1.782 121.656 119.914 -0.067 0.000 2.481 305 V HA 0.575 4.693 4.120 -0.003 0.000 0.286 305 V C 0.373 176.293 176.094 -0.290 0.000 1.042 305 V CA -0.175 61.993 62.300 -0.220 0.000 0.928 305 V CB 1.577 33.203 31.823 -0.329 0.000 0.986 305 V HN 0.594 nan 8.190 nan 0.000 0.462 306 E N 3.681 123.673 120.200 -0.348 0.000 2.191 306 E HA 0.566 4.915 4.350 -0.003 0.000 0.278 306 E C -1.817 174.537 176.600 -0.409 0.000 0.972 306 E CA -0.700 55.547 56.400 -0.255 0.000 0.804 306 E CB 1.242 30.879 29.700 -0.104 0.000 1.110 306 E HN 0.617 nan 8.360 nan 0.000 0.394 307 Y N 1.889 122.166 120.300 -0.037 0.000 2.376 307 Y HA 0.393 4.941 4.550 -0.004 0.000 0.326 307 Y C 0.230 176.068 175.900 -0.104 0.000 0.970 307 Y CA -0.836 57.266 58.100 0.005 0.000 1.248 307 Y CB 1.599 40.099 38.460 0.066 0.000 1.117 307 Y HN 0.514 nan 8.280 nan 0.000 0.476 308 R N 2.473 123.054 120.500 0.135 0.000 2.566 308 R HA 0.325 4.663 4.340 -0.003 0.000 0.388 308 R C -0.873 175.609 176.300 0.304 0.000 0.989 308 R CA -0.192 55.959 56.100 0.085 0.000 1.164 308 R CB 0.765 31.091 30.300 0.043 0.000 1.459 308 R HN 0.536 nan 8.270 nan 0.000 0.553 309 L N 2.508 123.967 121.223 0.392 0.000 2.287 309 L HA 0.314 4.653 4.340 -0.003 0.000 0.280 309 L C -0.411 176.608 176.870 0.249 0.000 1.055 309 L CA -0.928 54.088 54.840 0.293 0.000 0.863 309 L CB 1.085 43.292 42.059 0.247 0.000 1.245 309 L HN 0.009 nan 8.230 nan 0.000 0.432 310 L N 3.583 124.828 121.223 0.037 0.000 2.499 310 L HA 0.002 4.340 4.340 -0.003 0.000 0.273 310 L C 1.016 177.800 176.870 -0.144 0.000 1.195 310 L CA 0.955 55.520 54.840 -0.458 0.000 0.882 310 L CB 0.481 42.283 42.059 -0.428 0.000 1.133 310 L HN 0.584 nan 8.230 nan 0.000 0.483 311 Q N 4.384 124.058 119.800 -0.210 0.000 2.431 311 Q HA 0.519 4.858 4.340 -0.003 0.000 0.244 311 Q C -0.200 175.772 176.000 -0.048 0.000 0.880 311 Q CA 0.805 56.575 55.803 -0.055 0.000 0.954 311 Q CB 0.727 29.446 28.738 -0.030 0.000 1.105 311 Q HN 0.759 nan 8.270 nan 0.000 0.558 312 A N -0.355 122.396 122.820 -0.114 0.000 2.597 312 A HA 0.815 5.134 4.320 -0.003 0.000 0.292 312 A C -1.702 175.801 177.584 -0.136 0.000 1.057 312 A CA 0.032 52.022 52.037 -0.079 0.000 0.674 312 A CB 1.071 20.049 19.000 -0.038 0.000 1.278 312 A HN 0.092 nan 8.150 nan 0.000 0.416 313 A N -0.073 122.598 122.820 -0.248 0.000 2.609 313 A HA 0.880 5.199 4.320 -0.003 0.000 0.291 313 A C -1.713 175.456 177.584 -0.691 0.000 1.096 313 A CA -0.384 51.440 52.037 -0.354 0.000 0.684 313 A CB 1.233 20.082 19.000 -0.251 0.000 1.282 313 A HN 2.170 nan 8.150 nan 0.000 0.412 314 Y N 0.193 120.190 120.300 -0.505 0.000 2.376 314 Y HA 0.525 5.073 4.550 -0.003 0.000 0.321 314 Y C -1.682 174.236 175.900 0.030 0.000 1.189 314 Y CA -0.587 57.332 58.100 -0.301 0.000 1.069 314 Y CB 1.365 39.782 38.460 -0.071 0.000 1.292 314 Y HN 0.873 nan 8.280 nan 0.000 0.430 315 L N 5.719 126.872 121.223 -0.117 0.000 2.305 315 L HA 0.900 5.238 4.340 -0.003 0.000 0.281 315 L C -0.641 176.259 176.870 0.050 0.000 1.085 315 L CA 0.393 55.162 54.840 -0.119 0.000 0.813 315 L CB 0.686 42.516 42.059 -0.381 0.000 1.157 315 L HN 0.767 nan 8.230 nan 0.000 0.436 316 A N 4.105 127.094 122.820 0.282 0.000 2.581 316 A HA 0.688 5.006 4.320 -0.003 0.000 0.290 316 A C -1.421 176.353 177.584 0.318 0.000 1.119 316 A CA -0.917 51.345 52.037 0.375 0.000 0.670 316 A CB 1.159 20.502 19.000 0.571 0.000 1.280 316 A HN 0.435 nan 8.150 nan 0.000 0.425 317 K N 1.056 121.618 120.400 0.270 0.000 2.144 317 K HA 0.508 4.827 4.320 -0.003 0.000 0.270 317 K C -2.626 174.142 176.600 0.280 0.000 1.005 317 K CA -1.748 54.665 56.287 0.210 0.000 0.932 317 K CB 0.873 33.453 32.500 0.134 0.000 1.021 317 K HN 0.536 nan 8.250 nan 0.000 0.462 318 P HA 0.157 nan 4.420 nan 0.000 0.286 318 P C 0.065 177.459 177.300 0.158 0.000 1.261 318 P CA -0.395 62.864 63.100 0.265 0.000 0.821 318 P CB 1.005 32.852 31.700 0.245 0.000 1.013 319 G N 1.099 109.985 108.800 0.142 0.000 2.588 319 G HA2 0.028 3.987 3.960 -0.003 0.000 0.278 319 G HA3 0.028 3.987 3.960 -0.003 0.000 0.278 319 G C 0.856 175.759 174.900 0.005 0.000 1.307 319 G CA -0.033 45.092 45.100 0.041 0.000 1.016 319 G HN 0.464 nan 8.290 nan 0.000 0.503 320 E N -0.415 119.739 120.200 -0.077 0.000 2.047 320 E HA -0.051 4.298 4.350 -0.003 0.000 0.191 320 E C 2.716 179.278 176.600 -0.062 0.000 0.987 320 E CA 1.780 58.131 56.400 -0.081 0.000 0.799 320 E CB -0.605 29.015 29.700 -0.134 0.000 0.752 320 E HN 0.413 nan 8.360 nan 0.000 0.449 321 A N 0.412 123.191 122.820 -0.069 0.000 1.908 321 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 321 A C 2.183 179.728 177.584 -0.064 0.000 1.181 321 A CA 1.564 53.576 52.037 -0.042 0.000 0.627 321 A CB -0.769 18.237 19.000 0.011 0.000 0.818 321 A HN 0.361 nan 8.150 nan 0.000 0.445 322 L N -0.366 120.833 121.223 -0.041 0.000 2.027 322 L HA -0.010 4.329 4.340 -0.003 0.000 0.206 322 L C 2.776 179.566 176.870 -0.132 0.000 1.074 322 L CA 2.080 56.847 54.840 -0.121 0.000 0.745 322 L CB -1.023 41.063 42.059 0.044 0.000 0.898 322 L HN 0.359 nan 8.230 nan 0.000 0.433 323 A N -1.178 121.656 122.820 0.024 0.000 1.933 323 A HA -0.294 4.024 4.320 -0.003 0.000 0.218 323 A C 2.297 179.902 177.584 0.035 0.000 1.175 323 A CA 1.834 53.922 52.037 0.084 0.000 0.628 323 A CB -0.674 18.373 19.000 0.078 0.000 0.814 323 A HN 0.650 nan 8.150 nan 0.000 0.444 324 Q N -0.449 119.340 119.800 -0.019 0.000 2.084 324 Q HA -0.120 4.218 4.340 -0.003 0.000 0.202 324 Q C 2.141 178.110 176.000 -0.052 0.000 0.978 324 Q CA 1.639 57.426 55.803 -0.026 0.000 0.844 324 Q CB -0.376 28.341 28.738 -0.036 0.000 0.898 324 Q HN 0.581 nan 8.270 nan 0.000 0.426 325 A N -0.036 122.698 122.820 -0.143 0.000 1.933 325 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 325 A C 1.468 178.934 177.584 -0.196 0.000 1.175 325 A CA 1.168 53.066 52.037 -0.233 0.000 0.628 325 A CB -0.606 18.152 19.000 -0.404 0.000 0.814 325 A HN 0.496 nan 8.150 nan 0.000 0.444 326 F N -1.024 118.923 119.950 -0.005 0.000 2.789 326 F HA 0.160 4.687 4.527 -0.001 0.000 0.300 326 F C 1.056 176.856 175.800 -0.000 0.000 1.132 326 F CA -0.042 57.953 58.000 -0.009 0.000 1.404 326 F CB -0.794 38.197 39.000 -0.015 0.000 1.114 326 F HN 0.384 nan 8.300 nan 0.000 0.584 327 N N 1.292 120.080 118.700 0.147 0.000 2.738 327 N HA -0.231 4.507 4.740 -0.003 0.000 0.249 327 N C -0.460 175.111 175.510 0.102 0.000 1.047 327 N CA 0.865 53.972 53.050 0.095 0.000 0.707 327 N CB -1.315 37.216 38.487 0.073 0.000 0.937 327 N HN 0.537 nan 8.380 nan 0.000 0.545 328 I N -4.475 116.168 120.570 0.122 0.000 3.206 328 I HA 0.654 4.822 4.170 -0.003 0.000 0.313 328 I C 0.489 176.652 176.117 0.076 0.000 1.103 328 I CA -1.121 60.236 61.300 0.096 0.000 0.985 328 I CB 1.775 39.839 38.000 0.107 0.000 1.240 328 I HN 0.063 nan 8.210 nan 0.000 0.464 329 S N 0.729 116.465 115.700 0.060 0.000 2.601 329 S HA 0.187 4.656 4.470 -0.003 0.000 0.271 329 S C 1.160 175.793 174.600 0.055 0.000 1.305 329 S CA 0.054 58.282 58.200 0.047 0.000 1.022 329 S CB 1.085 64.307 63.200 0.037 0.000 0.940 329 S HN 0.842 nan 8.310 nan 0.000 0.525 330 S N 1.932 117.658 115.700 0.042 0.000 2.515 330 S HA -0.028 4.441 4.470 -0.003 0.000 0.231 330 S C 0.797 175.426 174.600 0.049 0.000 0.987 330 S CA 0.625 58.853 58.200 0.048 0.000 0.936 330 S CB -0.282 62.931 63.200 0.022 0.000 0.766 330 S HN 0.775 nan 8.310 nan 0.000 0.528 331 D N 1.694 122.118 120.400 0.040 0.000 2.347 331 D HA 0.090 4.729 4.640 -0.003 0.000 0.215 331 D C 0.388 176.715 176.300 0.045 0.000 0.976 331 D CA 0.506 54.529 54.000 0.038 0.000 0.884 331 D CB 0.070 40.887 40.800 0.029 0.000 0.915 331 D HN 0.669 nan 8.370 nan 0.000 0.526 332 E N 1.145 121.375 120.200 0.051 0.000 2.319 332 E HA 0.127 4.475 4.350 -0.003 0.000 0.268 332 E C -0.429 176.196 176.600 0.041 0.000 1.050 332 E CA -0.639 55.787 56.400 0.044 0.000 0.878 332 E CB 1.059 30.783 29.700 0.040 0.000 1.066 332 E HN -0.070 nan 8.360 nan 0.000 0.406 333 D N 1.112 121.522 120.400 0.017 0.000 2.350 333 D HA 0.190 4.828 4.640 -0.003 0.000 0.249 333 D C -0.797 175.465 176.300 -0.065 0.000 1.119 333 D CA 0.009 54.001 54.000 -0.013 0.000 0.886 333 D CB 1.347 42.119 40.800 -0.046 0.000 1.195 333 D HN -0.030 nan 8.370 nan 0.000 0.437 334 V N 2.926 122.808 119.914 -0.054 0.000 2.588 334 V HA 0.219 4.337 4.120 -0.003 0.000 0.304 334 V C -0.293 175.691 176.094 -0.184 0.000 1.042 334 V CA -0.970 61.235 62.300 -0.158 0.000 0.877 334 V CB 2.025 33.753 31.823 -0.159 0.000 0.996 334 V HN 0.320 nan 8.190 nan 0.000 0.425 335 L N 5.525 126.617 121.223 -0.218 0.000 2.281 335 L HA 0.580 4.919 4.340 -0.003 0.000 0.285 335 L C -0.825 176.034 176.870 -0.017 0.000 1.074 335 L CA 0.500 55.265 54.840 -0.125 0.000 0.817 335 L CB 0.276 42.254 42.059 -0.135 0.000 1.168 335 L HN 0.451 nan 8.230 nan 0.000 0.434 336 F N 4.587 124.642 119.950 0.175 0.000 2.404 336 F HA 0.721 5.245 4.527 -0.004 0.000 0.339 336 F C 0.575 176.486 175.800 0.186 0.000 1.105 336 F CA -0.096 58.037 58.000 0.222 0.000 1.087 336 F CB 1.522 40.638 39.000 0.192 0.000 1.143 336 F HN 0.632 nan 8.300 nan 0.000 0.491 337 A N 3.992 127.054 122.820 0.405 0.000 2.486 337 A HA 0.786 5.104 4.320 -0.003 0.000 0.300 337 A C -1.434 176.264 177.584 0.191 0.000 1.048 337 A CA -0.643 51.542 52.037 0.247 0.000 0.696 337 A CB 1.176 20.406 19.000 0.384 0.000 1.278 337 A HN 0.509 nan 8.150 nan 0.000 0.405 338 I N 1.701 122.262 120.570 -0.014 0.000 2.336 338 I HA 0.475 4.643 4.170 -0.003 0.000 0.292 338 I C -1.063 174.936 176.117 -0.196 0.000 0.991 338 I CA -0.421 60.874 61.300 -0.008 0.000 1.227 338 I CB 0.535 38.531 38.000 -0.007 0.000 1.366 338 I HN 0.519 nan 8.210 nan 0.000 0.466 339 F N 3.050 123.028 119.950 0.045 0.000 2.520 339 F HA 0.393 4.918 4.527 -0.003 0.000 0.322 339 F C 0.824 176.705 175.800 0.135 0.000 1.103 339 F CA -0.415 57.627 58.000 0.071 0.000 0.926 339 F CB 1.967 41.015 39.000 0.081 0.000 1.154 339 F HN 0.299 nan 8.300 nan 0.000 0.453 340 S N 1.843 117.733 115.700 0.317 0.000 2.617 340 S HA 0.219 4.687 4.470 -0.003 0.000 0.269 340 S C -0.180 174.638 174.600 0.364 0.000 1.292 340 S CA -0.827 57.549 58.200 0.293 0.000 1.010 340 S CB 0.924 64.229 63.200 0.176 0.000 0.944 340 S HN 0.528 nan 8.310 nan 0.000 0.536 341 K N 0.804 121.385 120.400 0.301 0.000 2.382 341 K HA 0.372 4.690 4.320 -0.003 0.000 0.275 341 K C 0.872 177.504 176.600 0.053 0.000 1.009 341 K CA 0.748 57.081 56.287 0.075 0.000 0.970 341 K CB -0.251 32.235 32.500 -0.023 0.000 0.934 341 K HN 0.834 nan 8.250 nan 0.000 0.479 342 G N 2.446 111.236 108.800 -0.016 0.000 2.645 342 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.239 342 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.239 342 G C -0.153 174.829 174.900 0.136 0.000 1.331 342 G CA 0.304 45.435 45.100 0.052 0.000 0.890 342 G HN 0.706 nan 8.290 nan 0.000 0.572 343 Q N -0.383 119.538 119.800 0.202 0.000 2.093 343 Q HA 0.231 4.570 4.340 -0.003 0.000 0.217 343 Q C 0.621 176.823 176.000 0.337 0.000 0.785 343 Q CA 0.474 56.453 55.803 0.294 0.000 1.038 343 Q CB 0.973 29.937 28.738 0.377 0.000 1.190 343 Q HN 0.783 nan 8.270 nan 0.000 0.468 344 K N -0.355 120.165 120.400 0.201 0.000 2.400 344 K HA 0.367 4.686 4.320 -0.003 0.000 0.246 344 K C -0.489 176.180 176.600 0.116 0.000 0.995 344 K CA -0.793 55.567 56.287 0.122 0.000 0.840 344 K CB 1.340 33.741 32.500 -0.166 0.000 1.293 344 K HN -0.226 nan 8.250 nan 0.000 0.445 345 Q N 1.139 121.023 119.800 0.140 0.000 2.447 345 Q HA -0.247 4.091 4.340 -0.003 0.000 0.348 345 Q C -0.094 175.861 176.000 -0.075 0.000 1.421 345 Q CA 0.587 56.437 55.803 0.078 0.000 0.978 345 Q CB -1.483 27.297 28.738 0.071 0.000 1.191 345 Q HN 0.844 nan 8.270 nan 0.000 0.371 346 Y N 0.434 120.405 120.300 -0.549 0.000 2.224 346 Y HA -0.208 4.340 4.550 -0.003 0.000 0.289 346 Y C 1.926 177.437 175.900 -0.648 0.000 1.146 346 Y CA 2.376 59.999 58.100 -0.795 0.000 1.182 346 Y CB 0.147 37.671 38.460 -1.560 0.000 0.983 346 Y HN 0.509 nan 8.280 nan 0.000 0.524 347 H N -1.569 117.190 119.070 -0.518 0.000 2.502 347 H HA 0.075 4.629 4.556 -0.003 0.000 0.283 347 H C -0.008 174.864 175.328 -0.761 0.000 1.015 347 H CA 1.193 56.836 56.048 -0.675 0.000 1.298 347 H CB -0.206 29.232 29.762 -0.539 0.000 1.411 347 H HN 0.457 nan 8.280 nan 0.000 0.556 348 H N 0.626 119.643 119.070 -0.087 0.000 2.675 348 H HA 0.239 4.793 4.556 -0.003 0.000 0.258 348 H C -2.344 172.942 175.328 -0.070 0.000 1.271 348 H CA -1.821 54.185 56.048 -0.069 0.000 1.462 348 H CB 1.291 31.036 29.762 -0.029 0.000 1.467 348 H HN 0.178 nan 8.280 nan 0.000 0.501 349 P HA 0.177 nan 4.420 nan 0.000 0.284 349 P C -2.444 174.876 177.300 0.033 0.000 1.258 349 P CA -1.809 61.286 63.100 -0.009 0.000 0.824 349 P CB 0.879 32.550 31.700 -0.048 0.000 1.038 350 P HA -0.002 nan 4.420 nan 0.000 0.267 350 P C 0.187 177.525 177.300 0.063 0.000 1.201 350 P CA 0.248 63.380 63.100 0.054 0.000 0.775 350 P CB 0.547 32.283 31.700 0.061 0.000 0.854 351 D N -0.195 120.240 120.400 0.060 0.000 2.218 351 D HA -0.094 4.545 4.640 -0.003 0.000 0.204 351 D C -0.221 176.137 176.300 0.095 0.000 0.976 351 D CA 1.185 55.225 54.000 0.066 0.000 0.853 351 D CB -0.582 40.250 40.800 0.054 0.000 0.939 351 D HN 0.486 nan 8.370 nan 0.000 0.481 352 D N 0.215 120.683 120.400 0.113 0.000 2.451 352 D HA 0.191 4.829 4.640 -0.003 0.000 0.254 352 D C -0.004 176.462 176.300 0.277 0.000 1.204 352 D CA 0.361 54.469 54.000 0.180 0.000 0.896 352 D CB 0.412 41.309 40.800 0.162 0.000 1.136 352 D HN -0.014 nan 8.370 nan 0.000 0.499 353 S N 0.354 116.200 115.700 0.243 0.000 2.607 353 S HA 0.884 5.352 4.470 -0.003 0.000 0.273 353 S C -1.069 173.421 174.600 -0.183 0.000 1.148 353 S CA -1.209 57.085 58.200 0.157 0.000 0.833 353 S CB 2.005 65.281 63.200 0.126 0.000 1.130 353 S HN 0.504 nan 8.310 nan 0.000 0.470 354 A N 0.575 123.204 122.820 -0.319 0.000 2.435 354 A HA 0.803 5.121 4.320 -0.003 0.000 0.304 354 A C -1.288 176.273 177.584 -0.038 0.000 1.064 354 A CA -0.748 51.025 52.037 -0.440 0.000 0.727 354 A CB 1.395 19.771 19.000 -1.039 0.000 1.284 354 A HN 1.236 nan 8.150 nan 0.000 0.415 355 L N 2.719 123.979 121.223 0.062 0.000 2.275 355 L HA 0.756 5.095 4.340 -0.003 0.000 0.288 355 L C -0.185 176.782 176.870 0.162 0.000 1.046 355 L CA -0.083 54.858 54.840 0.167 0.000 0.805 355 L CB 0.658 42.837 42.059 0.201 0.000 1.193 355 L HN 0.987 nan 8.230 nan 0.000 0.426 356 c N 2.650 121.388 118.600 0.231 0.000 3.154 356 c HA 1.025 5.593 4.570 -0.003 0.000 0.312 356 c C -0.111 174.075 174.090 0.160 0.000 1.349 356 c CA -0.494 55.919 56.329 0.141 0.000 1.518 356 c CB 0.851 43.368 42.510 0.011 0.000 1.934 356 c HN 1.182 nan 8.230 nan 0.000 0.462 357 A N 0.476 123.272 122.820 -0.039 0.000 2.386 357 A HA 0.911 5.229 4.320 -0.003 0.000 0.311 357 A C -1.412 175.998 177.584 -0.290 0.000 1.068 357 A CA -0.357 51.625 52.037 -0.093 0.000 0.743 357 A CB 0.763 19.708 19.000 -0.091 0.000 1.258 357 A HN 0.845 nan 8.150 nan 0.000 0.429 358 F N 2.635 122.449 119.950 -0.227 0.000 2.553 358 F HA 0.430 4.956 4.527 -0.001 0.000 0.335 358 F C -2.319 173.181 175.800 -0.499 0.000 1.148 358 F CA -2.100 55.719 58.000 -0.301 0.000 0.963 358 F CB 2.491 41.455 39.000 -0.059 0.000 1.217 358 F HN 0.293 nan 8.300 nan 0.000 0.441 359 P HA 0.058 nan 4.420 nan 0.000 0.268 359 P C 0.898 178.067 177.300 -0.218 0.000 1.204 359 P CA -0.162 62.641 63.100 -0.495 0.000 0.768 359 P CB 0.993 32.327 31.700 -0.610 0.000 0.842 360 I N 2.967 123.440 120.570 -0.163 0.000 2.264 360 I HA -0.204 3.965 4.170 -0.003 0.000 0.248 360 I C 2.516 178.601 176.117 -0.052 0.000 1.111 360 I CA 1.562 62.790 61.300 -0.121 0.000 1.382 360 I CB -1.289 36.639 38.000 -0.119 0.000 1.060 360 I HN 0.535 nan 8.210 nan 0.000 0.418 361 R N 1.413 121.888 120.500 -0.042 0.000 2.103 361 R HA -0.195 4.144 4.340 -0.003 0.000 0.242 361 R C 2.302 178.594 176.300 -0.013 0.000 1.142 361 R CA 2.047 58.144 56.100 -0.005 0.000 0.960 361 R CB -0.185 30.116 30.300 0.001 0.000 0.858 361 R HN 0.315 nan 8.270 nan 0.000 0.439 362 A N 0.820 123.611 122.820 -0.048 0.000 1.930 362 A HA -0.066 4.253 4.320 -0.003 0.000 0.217 362 A C 2.165 179.753 177.584 0.007 0.000 1.175 362 A CA 1.222 53.244 52.037 -0.025 0.000 0.627 362 A CB -0.396 18.567 19.000 -0.062 0.000 0.815 362 A HN 0.382 nan 8.150 nan 0.000 0.443 363 I N 0.315 120.890 120.570 0.008 0.000 2.163 363 I HA -0.298 3.870 4.170 -0.003 0.000 0.243 363 I C 2.078 178.194 176.117 -0.001 0.000 1.085 363 I CA 1.387 62.700 61.300 0.021 0.000 1.347 363 I CB -0.440 37.560 38.000 0.000 0.000 1.044 363 I HN 0.301 nan 8.210 nan 0.000 0.408 364 N N 0.613 119.308 118.700 -0.008 0.000 2.166 364 N HA -0.159 4.580 4.740 -0.003 0.000 0.186 364 N C 1.761 177.251 175.510 -0.034 0.000 1.019 364 N CA 1.040 54.056 53.050 -0.057 0.000 0.856 364 N CB -0.475 37.996 38.487 -0.027 0.000 0.993 364 N HN 0.194 nan 8.380 nan 0.000 0.426 365 L N 1.602 122.824 121.223 -0.002 0.000 2.017 365 L HA -0.131 4.208 4.340 -0.003 0.000 0.208 365 L C 2.319 179.192 176.870 0.006 0.000 1.073 365 L CA 1.707 56.551 54.840 0.007 0.000 0.745 365 L CB -0.836 41.233 42.059 0.017 0.000 0.894 365 L HN 0.183 nan 8.230 nan 0.000 0.432 366 Q N -0.788 119.019 119.800 0.012 0.000 2.124 366 Q HA -0.203 4.136 4.340 -0.003 0.000 0.202 366 Q C 2.250 178.254 176.000 0.007 0.000 0.977 366 Q CA 1.989 57.804 55.803 0.020 0.000 0.850 366 Q CB -0.142 28.619 28.738 0.039 0.000 0.901 366 Q HN 0.632 nan 8.270 nan 0.000 0.429 367 I N 0.469 121.028 120.570 -0.018 0.000 2.252 367 I HA -0.292 3.877 4.170 -0.003 0.000 0.245 367 I C 2.523 178.628 176.117 -0.019 0.000 1.102 367 I CA 1.185 62.463 61.300 -0.036 0.000 1.385 367 I CB -0.295 37.642 38.000 -0.105 0.000 1.064 367 I HN 0.186 nan 8.210 nan 0.000 0.414 368 K N 1.248 121.635 120.400 -0.023 0.000 2.032 368 K HA -0.247 4.071 4.320 -0.003 0.000 0.209 368 K C 1.955 178.544 176.600 -0.019 0.000 1.048 368 K CA 1.839 58.117 56.287 -0.016 0.000 0.927 368 K CB -0.061 32.435 32.500 -0.007 0.000 0.712 368 K HN 0.309 nan 8.250 nan 0.000 0.441 369 E N -0.029 120.169 120.200 -0.003 0.000 2.085 369 E HA -0.236 4.113 4.350 -0.003 0.000 0.194 369 E C 2.123 178.732 176.600 0.015 0.000 0.994 369 E CA 1.240 57.645 56.400 0.008 0.000 0.801 369 E CB -0.063 29.649 29.700 0.021 0.000 0.743 369 E HN 0.158 nan 8.360 nan 0.000 0.453 370 R N 0.991 121.504 120.500 0.021 0.000 2.083 370 R HA -0.146 4.193 4.340 -0.003 0.000 0.237 370 R C 2.061 178.388 176.300 0.045 0.000 1.137 370 R CA 1.385 57.506 56.100 0.034 0.000 0.951 370 R CB -0.554 29.767 30.300 0.035 0.000 0.851 370 R HN 0.159 nan 8.270 nan 0.000 0.434 371 L N -0.150 121.098 121.223 0.042 0.000 2.056 371 L HA -0.131 4.208 4.340 -0.003 0.000 0.207 371 L C 2.571 179.456 176.870 0.026 0.000 1.078 371 L CA 1.465 56.352 54.840 0.079 0.000 0.749 371 L CB -0.452 41.639 42.059 0.053 0.000 0.901 371 L HN 0.273 nan 8.230 nan 0.000 0.433 372 Q N -0.391 119.360 119.800 -0.082 0.000 2.079 372 Q HA -0.196 4.142 4.340 -0.003 0.000 0.200 372 Q C 2.405 178.312 176.000 -0.155 0.000 0.974 372 Q CA 2.150 57.836 55.803 -0.195 0.000 0.840 372 Q CB -0.343 28.286 28.738 -0.182 0.000 0.898 372 Q HN 0.332 nan 8.270 nan 0.000 0.430 373 S N -1.252 114.449 115.700 0.002 0.000 2.359 373 S HA -0.194 4.275 4.470 -0.003 0.000 0.224 373 S C 2.154 176.796 174.600 0.070 0.000 1.035 373 S CA 1.443 59.693 58.200 0.084 0.000 1.018 373 S CB -1.024 62.218 63.200 0.070 0.000 0.876 373 S HN 0.685 nan 8.310 nan 0.000 0.448 374 c N 0.408 119.036 118.600 0.047 0.000 2.429 374 c HA 0.019 4.588 4.570 -0.003 0.000 0.277 374 c C 2.240 176.298 174.090 -0.053 0.000 1.262 374 c CA 0.763 57.096 56.329 0.006 0.000 1.733 374 c CB -1.817 40.698 42.510 0.008 0.000 2.010 374 c HN 0.758 nan 8.230 nan 0.000 0.483 375 Y N -0.586 119.650 120.300 -0.108 0.000 2.616 375 Y HA -0.014 4.534 4.550 -0.003 0.000 0.296 375 Y C 2.252 178.093 175.900 -0.099 0.000 1.154 375 Y CA 1.525 59.543 58.100 -0.137 0.000 1.325 375 Y CB -0.500 37.810 38.460 -0.249 0.000 1.007 375 Y HN 0.596 nan 8.280 nan 0.000 0.542 376 H N -1.720 117.389 119.070 0.065 0.000 2.539 376 H HA 0.196 4.751 4.556 -0.003 0.000 0.267 376 H C 1.795 177.121 175.328 -0.003 0.000 0.982 376 H CA 0.259 56.323 56.048 0.026 0.000 1.146 376 H CB 0.253 30.026 29.762 0.019 0.000 1.382 376 H HN 0.357 nan 8.280 nan 0.000 0.577 377 G N 1.266 110.114 108.800 0.079 0.000 2.141 377 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.242 377 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.242 377 G C -0.179 174.733 174.900 0.020 0.000 0.982 377 G CA -0.058 45.053 45.100 0.019 0.000 0.662 377 G HN 0.468 nan 8.290 nan 0.000 0.527 378 E N 0.341 120.568 120.200 0.045 0.000 2.289 378 E HA 0.485 4.833 4.350 -0.003 0.000 0.278 378 E C 1.230 177.839 176.600 0.015 0.000 1.032 378 E CA -0.008 56.411 56.400 0.032 0.000 0.854 378 E CB 1.077 30.808 29.700 0.052 0.000 1.046 378 E HN 1.333 nan 8.360 nan 0.000 0.409 379 G N 3.662 112.466 108.800 0.007 0.000 2.601 379 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.261 379 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.261 379 G C -0.366 174.529 174.900 -0.009 0.000 1.289 379 G CA -0.354 44.747 45.100 0.002 0.000 0.920 379 G HN 0.595 nan 8.290 nan 0.000 0.571 380 N N -0.779 117.917 118.700 -0.008 0.000 2.469 380 N HA 0.554 5.292 4.740 -0.003 0.000 0.286 380 N C 1.584 177.086 175.510 -0.012 0.000 1.275 380 N CA -0.530 52.510 53.050 -0.017 0.000 0.790 380 N CB 1.430 39.907 38.487 -0.016 0.000 1.446 380 N HN 0.378 nan 8.380 nan 0.000 0.501 381 L N 0.722 121.931 121.223 -0.023 0.000 2.083 381 L HA -0.053 4.285 4.340 -0.003 0.000 0.209 381 L C -0.048 176.826 176.870 0.006 0.000 1.083 381 L CA 1.116 55.948 54.840 -0.013 0.000 0.752 381 L CB -0.488 41.550 42.059 -0.034 0.000 0.899 381 L HN 0.632 nan 8.230 nan 0.000 0.433 382 E N -0.006 120.195 120.200 0.000 0.000 2.246 382 E HA -0.223 4.125 4.350 -0.003 0.000 0.211 382 E C -0.403 176.221 176.600 0.040 0.000 1.278 382 E CA 0.059 56.471 56.400 0.020 0.000 0.694 382 E CB -1.303 28.417 29.700 0.034 0.000 1.166 382 E HN 0.126 nan 8.360 nan 0.000 0.370 383 L N 1.001 122.222 121.223 -0.003 0.000 2.502 383 L HA 0.310 4.649 4.340 -0.003 0.000 0.249 383 L C 0.525 177.318 176.870 -0.127 0.000 1.446 383 L CA -0.319 54.508 54.840 -0.023 0.000 0.887 383 L CB 0.720 42.741 42.059 -0.063 0.000 1.126 383 L HN 0.001 nan 8.230 nan 0.000 0.509 384 N N 1.434 120.124 118.700 -0.017 0.000 2.149 384 N HA -0.227 4.511 4.740 -0.003 0.000 0.188 384 N C 1.584 177.053 175.510 -0.069 0.000 1.019 384 N CA 1.938 54.965 53.050 -0.038 0.000 0.857 384 N CB -0.221 38.275 38.487 0.015 0.000 0.997 384 N HN 0.819 nan 8.380 nan 0.000 0.426 385 W N 0.492 121.746 121.300 -0.077 0.000 2.374 385 W HA -0.054 4.604 4.660 -0.003 0.000 0.288 385 W C 1.205 177.629 176.519 -0.159 0.000 1.218 385 W CA 0.319 57.547 57.345 -0.196 0.000 1.245 385 W CB -0.778 28.600 29.460 -0.137 0.000 1.126 385 W HN 0.029 nan 8.180 nan 0.000 0.545 386 L N 0.932 121.531 121.223 -1.039 0.000 2.388 386 L HA 0.235 4.573 4.340 -0.003 0.000 0.209 386 L C 2.319 178.870 176.870 -0.532 0.000 1.061 386 L CA 1.240 55.420 54.840 -1.098 0.000 0.834 386 L CB -0.883 40.197 42.059 -1.632 0.000 1.029 386 L HN -0.110 nan 8.230 nan 0.000 0.473 387 L N -0.557 120.423 121.223 -0.406 0.000 2.418 387 L HA 0.251 4.589 4.340 -0.003 0.000 0.218 387 L C 1.672 178.436 176.870 -0.175 0.000 1.125 387 L CA 0.753 55.446 54.840 -0.245 0.000 0.835 387 L CB -0.533 41.412 42.059 -0.188 0.000 0.953 387 L HN 0.488 nan 8.230 nan 0.000 0.454 388 G N 1.044 109.741 108.800 -0.171 0.000 2.184 388 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.264 388 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.264 388 G C 0.256 175.104 174.900 -0.087 0.000 0.975 388 G CA 0.912 45.940 45.100 -0.121 0.000 0.642 388 G HN 0.537 nan 8.290 nan 0.000 0.536 389 K N -1.674 118.676 120.400 -0.083 0.000 2.809 389 K HA 0.406 4.725 4.320 -0.003 0.000 0.293 389 K C -1.937 174.629 176.600 -0.057 0.000 1.061 389 K CA -1.041 55.210 56.287 -0.061 0.000 0.837 389 K CB 0.165 32.631 32.500 -0.057 0.000 1.524 389 K HN -0.123 nan 8.250 nan 0.000 0.370 390 D N 1.231 121.605 120.400 -0.043 0.000 2.417 390 D HA 0.237 4.876 4.640 -0.003 0.000 0.250 390 D C -0.769 175.503 176.300 -0.045 0.000 1.166 390 D CA 0.226 54.203 54.000 -0.038 0.000 0.881 390 D CB 1.224 42.007 40.800 -0.029 0.000 1.164 390 D HN 0.324 nan 8.370 nan 0.000 0.467 391 V N 4.360 124.245 119.914 -0.048 0.000 2.482 391 V HA 0.096 4.214 4.120 -0.003 0.000 0.295 391 V C 0.225 176.289 176.094 -0.050 0.000 1.026 391 V CA -1.003 61.264 62.300 -0.055 0.000 0.856 391 V CB 1.844 33.627 31.823 -0.068 0.000 1.001 391 V HN 0.354 nan 8.190 nan 0.000 0.424 392 Q N 1.662 121.432 119.800 -0.049 0.000 2.364 392 Q HA 0.206 4.545 4.340 -0.003 0.000 0.267 392 Q C -0.029 175.933 176.000 -0.063 0.000 0.999 392 Q CA -0.081 55.694 55.803 -0.047 0.000 0.886 392 Q CB 1.343 30.055 28.738 -0.042 0.000 1.243 392 Q HN 0.798 nan 8.270 nan 0.000 0.415 393 c N 2.581 121.144 118.600 -0.062 0.000 2.632 393 c HA 0.118 4.686 4.570 -0.003 0.000 0.415 393 c C 0.745 174.771 174.090 -0.108 0.000 1.332 393 c CA -0.041 56.232 56.329 -0.093 0.000 1.874 393 c CB -0.330 42.138 42.510 -0.070 0.000 2.596 393 c HN 0.545 nan 8.230 nan 0.000 0.590 394 T N 4.625 119.078 114.554 -0.168 0.000 2.727 394 T HA 0.162 4.510 4.350 -0.003 0.000 0.298 394 T C 0.103 174.692 174.700 -0.186 0.000 0.942 394 T CA -0.181 61.825 62.100 -0.156 0.000 0.997 394 T CB 0.288 69.059 68.868 -0.162 0.000 0.917 394 T HN 0.706 nan 8.240 nan 0.000 0.487 395 K N 2.685 123.035 120.400 -0.082 0.000 2.412 395 K HA 0.471 4.789 4.320 -0.003 0.000 0.281 395 K C -0.586 176.013 176.600 -0.002 0.000 1.027 395 K CA -0.314 55.962 56.287 -0.019 0.000 0.989 395 K CB 0.238 32.757 32.500 0.031 0.000 0.935 395 K HN 0.658 nan 8.250 nan 0.000 0.475 396 A N 4.879 127.742 122.820 0.072 0.000 2.574 396 A HA 0.442 4.760 4.320 -0.003 0.000 0.297 396 A C -2.670 175.001 177.584 0.145 0.000 1.062 396 A CA -1.345 50.763 52.037 0.119 0.000 0.686 396 A CB 1.579 20.673 19.000 0.157 0.000 1.285 396 A HN 0.693 nan 8.150 nan 0.000 0.403 397 P HA 0.345 nan 4.420 nan 0.000 0.225 397 P C -0.932 176.388 177.300 0.034 0.000 1.813 397 P CA 0.135 63.273 63.100 0.062 0.000 1.013 397 P CB 0.043 31.772 31.700 0.050 0.000 1.961 398 V N 4.344 124.255 119.914 -0.006 0.000 2.444 398 V HA 0.328 4.446 4.120 -0.003 0.000 0.294 398 V C -2.170 173.783 176.094 -0.235 0.000 1.022 398 V CA -2.068 60.175 62.300 -0.095 0.000 0.850 398 V CB 2.052 33.805 31.823 -0.117 0.000 0.992 398 V HN 0.199 nan 8.190 nan 0.000 0.426 399 P HA 0.265 nan 4.420 nan 0.000 0.267 399 P C -0.814 176.277 177.300 -0.348 0.000 1.205 399 P CA -0.084 62.907 63.100 -0.182 0.000 0.765 399 P CB 0.356 32.012 31.700 -0.073 0.000 0.828 400 I N 3.529 123.863 120.570 -0.393 0.000 2.388 400 I HA 0.259 4.428 4.170 -0.003 0.000 0.281 400 I C 0.325 176.330 176.117 -0.187 0.000 1.046 400 I CA -0.294 60.703 61.300 -0.504 0.000 1.187 400 I CB 0.577 38.194 38.000 -0.638 0.000 1.351 400 I HN 0.236 nan 8.210 nan 0.000 0.472 401 D N 3.979 124.352 120.400 -0.045 0.000 2.549 401 D HA 0.203 4.842 4.640 -0.003 0.000 0.270 401 D C 0.814 177.172 176.300 0.096 0.000 1.181 401 D CA -0.480 53.537 54.000 0.028 0.000 1.070 401 D CB 1.375 42.204 40.800 0.050 0.000 1.154 401 D HN 0.293 nan 8.370 nan 0.000 0.602 402 D N 0.057 120.521 120.400 0.107 0.000 2.182 402 D HA -0.146 4.493 4.640 -0.003 0.000 0.201 402 D C 1.189 177.657 176.300 0.279 0.000 0.986 402 D CA 1.003 55.102 54.000 0.165 0.000 0.847 402 D CB -0.207 40.679 40.800 0.144 0.000 0.942 402 D HN 0.378 nan 8.370 nan 0.000 0.467 403 N N 0.233 119.059 118.700 0.210 0.000 2.362 403 N HA -0.095 4.644 4.740 -0.003 0.000 0.204 403 N C -0.031 175.598 175.510 0.199 0.000 1.166 403 N CA -0.387 52.768 53.050 0.176 0.000 0.831 403 N CB -0.887 37.632 38.487 0.054 0.000 1.008 403 N HN -0.011 nan 8.380 nan 0.000 0.472 404 F N 0.851 120.859 119.950 0.098 0.000 2.538 404 F HA 0.127 4.652 4.527 -0.003 0.000 0.371 404 F C 0.457 176.319 175.800 0.102 0.000 1.087 404 F CA -0.671 57.355 58.000 0.043 0.000 1.250 404 F CB 0.635 39.611 39.000 -0.040 0.000 1.110 404 F HN 0.109 nan 8.300 nan 0.000 0.570 405 c N 5.252 123.441 118.600 -0.685 0.000 2.969 405 c HA 0.581 5.149 4.570 -0.003 0.000 0.260 405 c C 0.555 174.318 174.090 -0.546 0.000 1.618 405 c CA -0.035 56.045 56.329 -0.415 0.000 1.774 405 c CB -1.338 41.057 42.510 -0.190 0.000 3.063 405 c HN 1.302 nan 8.230 nan 0.000 0.506 406 G N 1.158 109.234 108.800 -1.207 0.000 2.755 406 G HA2 -0.082 3.877 3.960 -0.003 0.000 0.686 406 G HA3 -0.082 3.877 3.960 -0.003 0.000 0.686 406 G C -1.026 173.773 174.900 -0.169 0.000 1.427 406 G CA -0.481 44.350 45.100 -0.449 0.000 0.873 406 G HN 0.373 nan 8.290 nan 0.000 0.580 407 L N -0.200 121.108 121.223 0.141 0.000 2.170 407 L HA 0.544 4.882 4.340 -0.003 0.000 0.247 407 L C 1.337 178.165 176.870 -0.069 0.000 1.078 407 L CA -0.365 54.577 54.840 0.171 0.000 0.936 407 L CB 1.316 43.535 42.059 0.267 0.000 1.528 407 L HN 0.768 nan 8.230 nan 0.000 0.455 408 D N -0.084 120.233 120.400 -0.139 0.000 2.310 408 D HA -0.038 4.600 4.640 -0.003 0.000 0.212 408 D C 0.554 176.718 176.300 -0.227 0.000 0.965 408 D CA 0.567 54.332 54.000 -0.393 0.000 0.879 408 D CB -0.365 40.357 40.800 -0.131 0.000 0.921 408 D HN 0.394 nan 8.370 nan 0.000 0.510 409 I N -3.863 116.652 120.570 -0.091 0.000 2.797 409 I HA 0.321 4.489 4.170 -0.003 0.000 0.310 409 I C -0.154 175.902 176.117 -0.101 0.000 0.990 409 I CA -0.920 60.321 61.300 -0.098 0.000 1.228 409 I CB 0.853 38.795 38.000 -0.097 0.000 1.406 409 I HN -0.280 nan 8.210 nan 0.000 0.534 410 N N 1.398 120.009 118.700 -0.149 0.000 2.714 410 N HA -0.235 4.503 4.740 -0.003 0.000 0.250 410 N C -0.932 174.566 175.510 -0.021 0.000 1.117 410 N CA 1.466 54.432 53.050 -0.139 0.000 0.719 410 N CB -1.312 36.981 38.487 -0.324 0.000 1.081 410 N HN 0.898 nan 8.380 nan 0.000 0.557 411 Q N -1.503 118.277 119.800 -0.034 0.000 2.416 411 Q HA 0.760 5.099 4.340 -0.003 0.000 0.281 411 Q C -2.942 173.034 176.000 -0.039 0.000 1.067 411 Q CA -1.436 54.373 55.803 0.011 0.000 0.809 411 Q CB 1.137 29.902 28.738 0.045 0.000 1.418 411 Q HN -0.108 nan 8.270 nan 0.000 0.411 412 P HA 0.177 nan 4.420 nan 0.000 0.272 412 P C -1.229 176.121 177.300 0.084 0.000 1.223 412 P CA -0.440 62.695 63.100 0.058 0.000 0.784 412 P CB 0.636 32.263 31.700 -0.122 0.000 0.923 413 L N 1.631 122.963 121.223 0.181 0.000 2.317 413 L HA 0.698 5.037 4.340 -0.003 0.000 0.281 413 L C 0.475 177.433 176.870 0.146 0.000 1.024 413 L CA 0.132 55.047 54.840 0.125 0.000 0.810 413 L CB 1.372 43.506 42.059 0.124 0.000 1.240 413 L HN 0.665 nan 8.230 nan 0.000 0.427 414 G N 1.742 110.603 108.800 0.102 0.000 3.264 414 G HA2 0.822 4.781 3.960 -0.003 0.000 0.168 414 G HA3 0.822 4.781 3.960 -0.003 0.000 0.168 414 G C -0.579 174.372 174.900 0.085 0.000 1.145 414 G CA -0.392 44.778 45.100 0.117 0.000 0.855 414 G HN 1.135 nan 8.290 nan 0.000 0.629 415 G N -2.185 106.668 108.800 0.088 0.000 2.347 415 G HA2 0.508 4.467 3.960 -0.003 0.000 0.303 415 G HA3 0.508 4.467 3.960 -0.003 0.000 0.303 415 G C 0.044 174.995 174.900 0.084 0.000 1.481 415 G CA 0.927 46.071 45.100 0.073 0.000 0.914 415 G HN 1.571 nan 8.290 nan 0.000 0.638 416 S N -1.758 113.983 115.700 0.069 0.000 2.649 416 S HA 0.284 4.752 4.470 -0.003 0.000 0.246 416 S C 0.699 175.338 174.600 0.064 0.000 1.057 416 S CA 0.732 58.974 58.200 0.069 0.000 1.051 416 S CB 0.648 63.879 63.200 0.052 0.000 1.018 416 S HN 0.802 nan 8.310 nan 0.000 0.569 417 T N 5.672 120.263 114.554 0.061 0.000 2.779 417 T HA 0.433 4.781 4.350 -0.003 0.000 0.296 417 T C -2.675 172.075 174.700 0.083 0.000 0.938 417 T CA -0.794 61.342 62.100 0.061 0.000 1.119 417 T CB 0.833 69.733 68.868 0.052 0.000 0.891 417 T HN 0.233 nan 8.240 nan 0.000 0.526 418 P HA 0.236 nan 4.420 nan 0.000 0.274 418 P C -0.607 176.782 177.300 0.149 0.000 1.231 418 P CA -0.605 62.572 63.100 0.128 0.000 0.790 418 P CB 0.447 32.211 31.700 0.107 0.000 0.951 419 V N 2.950 122.996 119.914 0.220 0.000 2.488 419 V HA 0.105 4.223 4.120 -0.003 0.000 0.277 419 V C 0.668 176.987 176.094 0.375 0.000 1.046 419 V CA 0.120 62.587 62.300 0.279 0.000 0.986 419 V CB 0.005 32.012 31.823 0.306 0.000 0.989 419 V HN 0.461 nan 8.190 nan 0.000 0.475 420 E N 3.530 123.872 120.200 0.236 0.000 2.151 420 E HA 0.498 4.846 4.350 -0.003 0.000 0.275 420 E C 0.316 176.863 176.600 -0.088 0.000 0.936 420 E CA -0.127 56.333 56.400 0.101 0.000 0.777 420 E CB 2.258 31.979 29.700 0.035 0.000 1.108 420 E HN 0.789 nan 8.360 nan 0.000 0.401 421 G N 1.428 109.951 108.800 -0.461 0.000 2.522 421 G HA2 0.386 4.344 3.960 -0.003 0.000 0.304 421 G HA3 0.386 4.344 3.960 -0.003 0.000 0.304 421 G C -0.790 173.854 174.900 -0.426 0.000 1.210 421 G CA -0.584 43.850 45.100 -1.109 0.000 0.960 421 G HN 0.335 nan 8.290 nan 0.000 0.497 422 L N 0.787 121.853 121.223 -0.261 0.000 2.261 422 L HA 0.414 4.753 4.340 -0.003 0.000 0.289 422 L C 0.616 177.458 176.870 -0.048 0.000 1.059 422 L CA -0.254 54.561 54.840 -0.042 0.000 0.816 422 L CB 0.441 42.569 42.059 0.114 0.000 1.191 422 L HN 0.374 nan 8.230 nan 0.000 0.431 423 T N 6.713 121.245 114.554 -0.038 0.000 2.870 423 T HA 0.248 4.596 4.350 -0.003 0.000 0.300 423 T C 1.341 176.058 174.700 0.028 0.000 0.989 423 T CA 0.021 62.114 62.100 -0.012 0.000 1.139 423 T CB 0.654 69.510 68.868 -0.020 0.000 0.920 423 T HN 0.600 nan 8.240 nan 0.000 0.537 424 L N 1.722 122.992 121.223 0.077 0.000 2.609 424 L HA 0.426 4.764 4.340 -0.003 0.000 0.230 424 L C -0.169 176.818 176.870 0.196 0.000 1.064 424 L CA -0.049 54.870 54.840 0.132 0.000 0.873 424 L CB 0.410 42.578 42.059 0.183 0.000 1.139 424 L HN 0.602 nan 8.230 nan 0.000 0.490 425 Y N 0.656 120.954 120.300 -0.004 0.000 2.521 425 Y HA 0.424 4.972 4.550 -0.004 0.000 0.328 425 Y C -0.879 174.972 175.900 -0.081 0.000 1.151 425 Y CA -1.120 56.967 58.100 -0.020 0.000 1.054 425 Y CB 1.647 40.099 38.460 -0.013 0.000 1.338 425 Y HN -0.018 nan 8.280 nan 0.000 0.453 426 T N 1.374 115.499 114.554 -0.716 0.000 2.900 426 T HA 0.760 5.108 4.350 -0.003 0.000 0.295 426 T C -0.901 173.418 174.700 -0.635 0.000 1.044 426 T CA -0.730 61.056 62.100 -0.523 0.000 0.995 426 T CB 1.965 70.679 68.868 -0.257 0.000 1.072 426 T HN 0.765 nan 8.240 nan 0.000 0.473 427 T N -0.427 113.981 114.554 -0.243 0.000 2.883 427 T HA 0.632 4.980 4.350 -0.003 0.000 0.301 427 T C 0.301 175.016 174.700 0.025 0.000 1.158 427 T CA 0.015 62.058 62.100 -0.095 0.000 1.007 427 T CB 1.632 70.531 68.868 0.051 0.000 1.186 427 T HN 1.149 nan 8.240 nan 0.000 0.499 428 S N 1.790 117.511 115.700 0.036 0.000 2.787 428 S HA 0.281 4.749 4.470 -0.003 0.000 0.255 428 S C 1.245 175.875 174.600 0.051 0.000 1.051 428 S CA -0.443 57.793 58.200 0.059 0.000 1.124 428 S CB 0.105 63.336 63.200 0.052 0.000 1.104 428 S HN 0.638 nan 8.310 nan 0.000 0.623 429 R N 0.720 121.250 120.500 0.049 0.000 2.225 429 R HA 0.308 4.646 4.340 -0.003 0.000 0.194 429 R C -0.936 175.393 176.300 0.049 0.000 0.957 429 R CA 0.751 56.878 56.100 0.045 0.000 1.042 429 R CB 0.418 30.744 30.300 0.043 0.000 1.004 429 R HN 0.385 nan 8.270 nan 0.000 0.509 430 D N -0.280 120.156 120.400 0.060 0.000 2.688 430 D HA 0.093 4.731 4.640 -0.003 0.000 0.210 430 D C -1.580 174.760 176.300 0.067 0.000 1.333 430 D CA -0.509 53.526 54.000 0.058 0.000 0.920 430 D CB 1.113 41.946 40.800 0.056 0.000 1.554 430 D HN -0.062 nan 8.370 nan 0.000 0.579 431 R N 3.647 124.182 120.500 0.058 0.000 2.489 431 R HA 0.297 4.635 4.340 -0.003 0.000 0.287 431 R C -0.054 176.281 176.300 0.058 0.000 1.053 431 R CA -0.197 55.940 56.100 0.061 0.000 1.036 431 R CB 0.449 30.777 30.300 0.046 0.000 0.966 431 R HN 0.461 nan 8.270 nan 0.000 0.432 432 L N 4.311 125.575 121.223 0.068 0.000 2.367 432 L HA 0.167 4.505 4.340 -0.003 0.000 0.275 432 L C 1.440 178.332 176.870 0.036 0.000 1.129 432 L CA -0.115 54.759 54.840 0.056 0.000 0.839 432 L CB 1.356 43.460 42.059 0.074 0.000 1.133 432 L HN 0.859 nan 8.230 nan 0.000 0.453 433 T N -3.193 111.376 114.554 0.025 0.000 2.954 433 T HA 0.181 4.529 4.350 -0.003 0.000 0.252 433 T C 0.459 175.168 174.700 0.015 0.000 0.983 433 T CA 0.268 62.378 62.100 0.017 0.000 0.941 433 T CB 0.448 69.330 68.868 0.023 0.000 1.141 433 T HN 0.613 nan 8.240 nan 0.000 0.500 434 S N -0.181 115.525 115.700 0.010 0.000 2.596 434 S HA 0.789 5.257 4.470 -0.003 0.000 0.270 434 S C -1.667 172.920 174.600 -0.021 0.000 1.155 434 S CA -0.640 57.561 58.200 0.001 0.000 0.827 434 S CB 2.117 65.322 63.200 0.009 0.000 1.130 434 S HN 0.710 nan 8.310 nan 0.000 0.467 435 V N -0.041 119.848 119.914 -0.041 0.000 2.891 435 V HA 0.889 5.007 4.120 -0.003 0.000 0.304 435 V C -1.077 174.890 176.094 -0.212 0.000 1.171 435 V CA 0.210 62.465 62.300 -0.075 0.000 0.943 435 V CB 1.468 33.292 31.823 0.001 0.000 1.037 435 V HN 1.919 nan 8.190 nan 0.000 0.427 436 A N 4.106 126.702 122.820 -0.373 0.000 2.539 436 A HA 0.975 5.294 4.320 -0.003 0.000 0.296 436 A C -0.820 176.499 177.584 -0.441 0.000 1.073 436 A CA -0.113 51.370 52.037 -0.923 0.000 0.700 436 A CB 2.265 20.670 19.000 -0.992 0.000 1.296 436 A HN 1.500 nan 8.150 nan 0.000 0.405 437 S N -0.150 115.297 115.700 -0.422 0.000 2.541 437 S HA 0.855 5.324 4.470 -0.003 0.000 0.271 437 S C -1.170 173.624 174.600 0.324 0.000 1.133 437 S CA -0.356 57.815 58.200 -0.048 0.000 0.876 437 S CB 1.096 63.862 63.200 -0.723 0.000 1.105 437 S HN 1.562 nan 8.310 nan 0.000 0.470 438 Y N 0.052 120.421 120.300 0.115 0.000 2.744 438 Y HA 0.830 5.378 4.550 -0.003 0.000 0.330 438 Y C -1.770 174.167 175.900 0.061 0.000 1.263 438 Y CA -1.489 56.619 58.100 0.014 0.000 1.065 438 Y CB 0.778 39.035 38.460 -0.338 0.000 1.306 438 Y HN 0.365 nan 8.280 nan 0.000 0.459 439 V N 1.910 121.756 119.914 -0.114 0.000 2.435 439 V HA 0.360 4.479 4.120 -0.003 0.000 0.290 439 V C -1.387 174.444 176.094 -0.438 0.000 1.030 439 V CA -0.519 61.676 62.300 -0.175 0.000 0.881 439 V CB 1.196 32.971 31.823 -0.079 0.000 0.983 439 V HN 0.703 nan 8.190 nan 0.000 0.445 440 Y N 3.959 124.004 120.300 -0.424 0.000 2.433 440 Y HA 0.393 4.941 4.550 -0.003 0.000 0.337 440 Y C 0.639 176.430 175.900 -0.182 0.000 1.026 440 Y CA -0.695 57.156 58.100 -0.416 0.000 1.037 440 Y CB 1.497 39.602 38.460 -0.592 0.000 1.245 440 Y HN 0.767 nan 8.280 nan 0.000 0.443 441 N N 3.585 122.039 118.700 -0.410 0.000 2.696 441 N HA -0.220 4.519 4.740 -0.003 0.000 0.249 441 N C 0.682 176.103 175.510 -0.148 0.000 1.090 441 N CA 2.152 55.104 53.050 -0.164 0.000 0.716 441 N CB -1.086 37.468 38.487 0.113 0.000 1.020 441 N HN 1.508 nan 8.380 nan 0.000 0.548 442 G N -3.144 105.532 108.800 -0.207 0.000 2.179 442 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.260 442 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.260 442 G C -0.199 174.489 174.900 -0.355 0.000 0.977 442 G CA 0.490 45.422 45.100 -0.281 0.000 0.641 442 G HN 0.488 nan 8.290 nan 0.000 0.533 443 Y N 1.011 121.272 120.300 -0.066 0.000 2.387 443 Y HA 0.648 5.196 4.550 -0.004 0.000 0.336 443 Y C 0.918 176.812 175.900 -0.011 0.000 1.067 443 Y CA -0.601 57.478 58.100 -0.034 0.000 1.114 443 Y CB 1.918 40.349 38.460 -0.049 0.000 1.208 443 Y HN 0.057 nan 8.280 nan 0.000 0.458 444 S N 2.227 118.051 115.700 0.207 0.000 2.465 444 S HA 0.277 4.745 4.470 -0.003 0.000 0.280 444 S C -0.425 174.256 174.600 0.136 0.000 1.232 444 S CA -0.519 57.789 58.200 0.180 0.000 1.066 444 S CB -0.090 63.265 63.200 0.259 0.000 0.929 444 S HN 0.360 nan 8.310 nan 0.000 0.494 445 V N 5.626 125.613 119.914 0.122 0.000 2.370 445 V HA 0.378 4.496 4.120 -0.003 0.000 0.283 445 V C -0.119 175.878 176.094 -0.163 0.000 1.023 445 V CA -0.596 61.715 62.300 0.017 0.000 0.857 445 V CB 1.555 33.462 31.823 0.140 0.000 0.985 445 V HN 0.612 nan 8.190 nan 0.000 0.443 446 V N 5.726 125.439 119.914 -0.335 0.000 2.417 446 V HA 0.509 4.627 4.120 -0.003 0.000 0.291 446 V C -0.580 175.221 176.094 -0.488 0.000 1.024 446 V CA -0.533 61.552 62.300 -0.359 0.000 0.861 446 V CB 1.367 33.028 31.823 -0.269 0.000 0.985 446 V HN 0.655 nan 8.190 nan 0.000 0.436 447 F N 3.628 123.455 119.950 -0.205 0.000 2.415 447 F HA 0.652 5.179 4.527 -0.001 0.000 0.348 447 F C 0.087 175.750 175.800 -0.229 0.000 1.119 447 F CA -0.787 57.075 58.000 -0.229 0.000 1.069 447 F CB 1.744 40.586 39.000 -0.263 0.000 1.124 447 F HN 0.170 nan 8.300 nan 0.000 0.472 448 V N 2.999 122.870 119.914 -0.071 0.000 2.443 448 V HA 0.576 4.694 4.120 -0.003 0.000 0.293 448 V C 0.367 176.429 176.094 -0.053 0.000 1.021 448 V CA -0.931 61.323 62.300 -0.077 0.000 0.848 448 V CB 1.363 33.115 31.823 -0.119 0.000 0.998 448 V HN 0.924 nan 8.190 nan 0.000 0.424 449 G N 2.997 111.781 108.800 -0.026 0.000 2.539 449 G HA2 0.593 4.551 3.960 -0.003 0.000 0.258 449 G HA3 0.593 4.551 3.960 -0.003 0.000 0.258 449 G C 0.071 174.981 174.900 0.016 0.000 1.202 449 G CA 0.286 45.385 45.100 -0.001 0.000 0.851 449 G HN 0.822 nan 8.290 nan 0.000 0.556 450 T N -2.124 112.452 114.554 0.035 0.000 2.916 450 T HA 0.398 4.746 4.350 -0.003 0.000 0.292 450 T C 1.017 175.751 174.700 0.056 0.000 1.064 450 T CA -0.798 61.328 62.100 0.043 0.000 1.011 450 T CB 2.119 71.011 68.868 0.041 0.000 1.152 450 T HN 0.452 nan 8.240 nan 0.000 0.510 451 K N 0.347 120.775 120.400 0.046 0.000 2.362 451 K HA -0.051 4.267 4.320 -0.003 0.000 0.200 451 K C 1.640 178.270 176.600 0.050 0.000 1.046 451 K CA 1.350 57.661 56.287 0.041 0.000 0.952 451 K CB -0.271 32.245 32.500 0.027 0.000 0.753 451 K HN 0.677 nan 8.250 nan 0.000 0.466 452 S N -1.135 114.599 115.700 0.057 0.000 2.614 452 S HA 0.197 4.665 4.470 -0.003 0.000 0.230 452 S C 0.904 175.560 174.600 0.092 0.000 0.952 452 S CA 0.087 58.323 58.200 0.061 0.000 0.949 452 S CB 0.486 63.715 63.200 0.047 0.000 0.786 452 S HN 0.429 nan 8.310 nan 0.000 0.478 453 G N 0.696 109.575 108.800 0.131 0.000 2.147 453 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.244 453 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.244 453 G C -0.139 174.823 174.900 0.105 0.000 1.005 453 G CA 0.229 45.463 45.100 0.225 0.000 0.713 453 G HN 0.607 nan 8.290 nan 0.000 0.515 454 K N -1.039 119.393 120.400 0.054 0.000 2.123 454 K HA 0.803 5.122 4.320 -0.003 0.000 0.248 454 K C -0.408 176.180 176.600 -0.020 0.000 0.969 454 K CA -0.987 55.301 56.287 0.002 0.000 0.882 454 K CB 1.771 34.273 32.500 0.003 0.000 1.080 454 K HN 0.150 nan 8.250 nan 0.000 0.441 455 L N 1.877 123.070 121.223 -0.050 0.000 2.342 455 L HA 0.337 4.675 4.340 -0.003 0.000 0.276 455 L C -1.314 175.500 176.870 -0.093 0.000 0.997 455 L CA -0.224 54.580 54.840 -0.060 0.000 0.838 455 L CB 1.035 43.056 42.059 -0.063 0.000 1.224 455 L HN 0.418 nan 8.230 nan 0.000 0.416 456 K N 4.606 124.924 120.400 -0.138 0.000 2.205 456 K HA 0.417 4.735 4.320 -0.003 0.000 0.279 456 K C -0.779 175.609 176.600 -0.353 0.000 1.027 456 K CA -0.499 55.635 56.287 -0.254 0.000 0.932 456 K CB 1.107 33.410 32.500 -0.328 0.000 1.032 456 K HN 0.438 nan 8.250 nan 0.000 0.466 457 K N 3.296 123.376 120.400 -0.533 0.000 2.339 457 K HA 0.392 4.710 4.320 -0.003 0.000 0.264 457 K C -0.642 175.400 176.600 -0.930 0.000 0.986 457 K CA -0.332 55.460 56.287 -0.824 0.000 0.866 457 K CB 1.004 32.880 32.500 -1.040 0.000 1.103 457 K HN 0.388 nan 8.250 nan 0.000 0.441 458 I N 2.697 122.902 120.570 -0.608 0.000 2.389 458 I HA 0.308 4.477 4.170 -0.003 0.000 0.288 458 I C -0.120 175.931 176.117 -0.109 0.000 0.999 458 I CA -0.774 60.314 61.300 -0.353 0.000 1.129 458 I CB 1.651 39.434 38.000 -0.360 0.000 1.288 458 I HN 0.398 nan 8.210 nan 0.000 0.444 459 R N 5.354 125.887 120.500 0.056 0.000 2.265 459 R HA 0.658 4.996 4.340 -0.003 0.000 0.319 459 R C -0.535 175.800 176.300 0.059 0.000 1.006 459 R CA -0.493 55.644 56.100 0.061 0.000 0.880 459 R CB 1.234 31.513 30.300 -0.034 0.000 1.077 459 R HN 0.747 nan 8.270 nan 0.000 0.454 460 A N 4.305 127.193 122.820 0.112 0.000 2.391 460 A HA 0.165 4.483 4.320 -0.003 0.000 0.316 460 A C -0.293 177.378 177.584 0.145 0.000 1.381 460 A CA -0.504 51.614 52.037 0.136 0.000 0.998 460 A CB 0.348 19.462 19.000 0.190 0.000 1.147 460 A HN 0.837 nan 8.150 nan 0.000 0.545 461 D N 1.920 122.387 120.400 0.112 0.000 2.360 461 D HA 0.301 4.940 4.640 -0.003 0.000 0.210 461 D C 1.401 177.742 176.300 0.069 0.000 1.047 461 D CA 1.477 55.548 54.000 0.118 0.000 0.854 461 D CB 0.417 41.273 40.800 0.094 0.000 0.936 461 D HN 0.998 nan 8.370 nan 0.000 0.514 462 G N 1.313 110.136 108.800 0.039 0.000 2.697 462 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.240 462 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.240 462 G C -2.333 172.587 174.900 0.033 0.000 1.346 462 G CA -0.994 44.101 45.100 -0.009 0.000 0.887 462 G HN 0.040 nan 8.290 nan 0.000 0.569 463 P HA 0.102 nan 4.420 nan 0.000 0.261 463 P C -1.427 175.897 177.300 0.040 0.000 1.165 463 P CA 0.109 63.211 63.100 0.003 0.000 0.759 463 P CB 0.228 31.917 31.700 -0.019 0.000 0.772 464 P HA -0.086 nan 4.420 nan 0.000 0.214 464 P C 0.967 178.214 177.300 -0.088 0.000 1.167 464 P CA 1.387 64.421 63.100 -0.110 0.000 0.882 464 P CB -0.222 31.310 31.700 -0.280 0.000 0.777 465 H N -0.928 118.147 119.070 0.007 0.000 2.492 465 H HA 0.016 4.569 4.556 -0.005 0.000 0.296 465 H C 1.854 177.195 175.328 0.022 0.000 1.095 465 H CA 1.460 57.518 56.048 0.017 0.000 1.281 465 H CB -0.998 28.783 29.762 0.033 0.000 1.374 465 H HN 0.290 nan 8.280 nan 0.000 0.545 466 G N -0.600 108.280 108.800 0.134 0.000 4.148 466 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.221 466 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.221 466 G C 0.768 175.733 174.900 0.108 0.000 1.373 466 G CA 0.550 45.697 45.100 0.079 0.000 0.940 466 G HN 0.938 nan 8.290 nan 0.000 0.610 467 G N -1.438 107.452 108.800 0.149 0.000 2.659 467 G HA2 0.710 4.668 3.960 -0.003 0.000 0.296 467 G HA3 0.710 4.668 3.960 -0.003 0.000 0.296 467 G C -1.535 173.450 174.900 0.142 0.000 1.369 467 G CA 0.282 45.464 45.100 0.137 0.000 0.937 467 G HN 1.184 nan 8.290 nan 0.000 0.485 468 V N 1.026 120.977 119.914 0.062 0.000 2.577 468 V HA 0.402 4.520 4.120 -0.003 0.000 0.303 468 V C 0.033 176.128 176.094 0.002 0.000 1.042 468 V CA -0.792 61.524 62.300 0.027 0.000 0.872 468 V CB 1.616 33.380 31.823 -0.099 0.000 0.998 468 V HN 0.873 nan 8.190 nan 0.000 0.423 469 Q N 3.140 122.933 119.800 -0.011 0.000 2.297 469 Q HA 0.145 4.483 4.340 -0.003 0.000 0.267 469 Q C -0.004 175.950 176.000 -0.076 0.000 1.006 469 Q CA -0.088 55.607 55.803 -0.179 0.000 0.896 469 Q CB 0.698 29.317 28.738 -0.199 0.000 1.186 469 Q HN 0.909 nan 8.270 nan 0.000 0.392 470 Y N 2.030 122.267 120.300 -0.106 0.000 2.442 470 Y HA 0.485 5.033 4.550 -0.004 0.000 0.250 470 Y C -0.295 175.592 175.900 -0.022 0.000 1.113 470 Y CA -0.511 57.545 58.100 -0.073 0.000 1.273 470 Y CB 0.688 39.087 38.460 -0.102 0.000 1.138 470 Y HN 0.601 nan 8.280 nan 0.000 0.522 471 E N 0.759 120.769 120.200 -0.317 0.000 2.378 471 E HA 0.436 4.784 4.350 -0.003 0.000 0.283 471 E C -1.962 174.507 176.600 -0.218 0.000 0.979 471 E CA -0.820 55.491 56.400 -0.149 0.000 0.795 471 E CB 2.130 31.815 29.700 -0.024 0.000 1.221 471 E HN 0.254 nan 8.360 nan 0.000 0.428 472 M N 3.991 123.529 119.600 -0.104 0.000 2.395 472 M HA 0.531 5.009 4.480 -0.003 0.000 0.307 472 M C -1.939 174.330 176.300 -0.052 0.000 1.091 472 M CA -0.750 54.493 55.300 -0.095 0.000 0.919 472 M CB 1.877 34.438 32.600 -0.066 0.000 1.662 472 M HN 0.330 nan 8.290 nan 0.000 0.440 473 V N 2.647 122.531 119.914 -0.050 0.000 2.604 473 V HA 0.430 4.548 4.120 -0.003 0.000 0.305 473 V C -0.365 175.709 176.094 -0.034 0.000 1.043 473 V CA -0.735 61.549 62.300 -0.027 0.000 0.888 473 V CB 2.217 34.034 31.823 -0.010 0.000 0.995 473 V HN 0.900 nan 8.190 nan 0.000 0.429 474 S N 2.915 118.597 115.700 -0.030 0.000 2.405 474 S HA 0.242 4.711 4.470 -0.003 0.000 0.291 474 S C 0.830 175.384 174.600 -0.077 0.000 1.137 474 S CA -0.408 57.769 58.200 -0.038 0.000 1.061 474 S CB 1.135 64.320 63.200 -0.026 0.000 1.001 474 S HN 0.519 nan 8.310 nan 0.000 0.507 475 V N 3.225 123.050 119.914 -0.149 0.000 2.374 475 V HA 0.159 4.277 4.120 -0.003 0.000 0.241 475 V C -0.008 175.811 176.094 -0.458 0.000 1.034 475 V CA 1.058 63.140 62.300 -0.365 0.000 1.037 475 V CB -0.191 31.273 31.823 -0.599 0.000 0.682 475 V HN 0.700 nan 8.190 nan 0.000 0.463 476 F N 0.737 120.700 119.950 0.022 0.000 2.311 476 F HA 0.493 5.019 4.527 -0.002 0.000 0.371 476 F C 0.987 176.792 175.800 0.009 0.000 1.083 476 F CA -1.219 56.790 58.000 0.015 0.000 1.113 476 F CB 1.060 40.070 39.000 0.016 0.000 1.349 476 F HN -0.191 nan 8.300 nan 0.000 0.470 477 K N 1.285 121.776 120.400 0.152 0.000 2.089 477 K HA -0.220 4.098 4.320 -0.003 0.000 0.210 477 K C 1.622 178.273 176.600 0.084 0.000 1.048 477 K CA 1.846 58.183 56.287 0.083 0.000 0.926 477 K CB -0.291 32.240 32.500 0.051 0.000 0.714 477 K HN 0.635 nan 8.250 nan 0.000 0.448 478 D N -1.534 118.927 120.400 0.102 0.000 2.378 478 D HA 0.006 4.644 4.640 -0.003 0.000 0.227 478 D C 0.976 177.312 176.300 0.060 0.000 1.012 478 D CA 0.944 54.981 54.000 0.063 0.000 0.905 478 D CB -0.239 40.587 40.800 0.043 0.000 0.895 478 D HN 0.253 nan 8.370 nan 0.000 0.532 479 G N -0.561 108.297 108.800 0.095 0.000 2.141 479 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.242 479 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.242 479 G C 0.203 175.147 174.900 0.073 0.000 0.982 479 G CA 0.163 45.312 45.100 0.082 0.000 0.662 479 G HN 0.419 nan 8.290 nan 0.000 0.527 480 S N 2.026 117.762 115.700 0.061 0.000 2.537 480 S HA 0.392 4.860 4.470 -0.003 0.000 0.286 480 S C -1.715 172.899 174.600 0.024 0.000 1.299 480 S CA -0.324 57.860 58.200 -0.026 0.000 1.067 480 S CB 1.033 64.118 63.200 -0.193 0.000 0.864 480 S HN 0.310 nan 8.310 nan 0.000 0.494 481 P HA 0.122 nan 4.420 nan 0.000 0.266 481 P C -0.423 176.911 177.300 0.057 0.000 1.195 481 P CA 0.006 63.127 63.100 0.035 0.000 0.768 481 P CB 0.279 31.980 31.700 0.003 0.000 0.838 482 I N 3.148 123.787 120.570 0.115 0.000 2.441 482 I HA 0.116 4.284 4.170 -0.003 0.000 0.287 482 I C 0.799 176.965 176.117 0.082 0.000 1.049 482 I CA -0.403 60.991 61.300 0.156 0.000 1.381 482 I CB 0.244 38.347 38.000 0.172 0.000 1.409 482 I HN 0.144 nan 8.210 nan 0.000 0.523 483 L N 6.302 127.573 121.223 0.080 0.000 2.466 483 L HA 0.293 4.631 4.340 -0.003 0.000 0.257 483 L C 1.641 178.553 176.870 0.070 0.000 1.189 483 L CA -0.410 54.463 54.840 0.056 0.000 0.813 483 L CB 0.374 42.461 42.059 0.048 0.000 1.118 483 L HN 0.597 nan 8.230 nan 0.000 0.471 484 R N -0.136 120.412 120.500 0.079 0.000 2.081 484 R HA -0.085 4.253 4.340 -0.003 0.000 0.235 484 R C -0.220 176.156 176.300 0.125 0.000 1.131 484 R CA 0.883 57.042 56.100 0.099 0.000 0.960 484 R CB -0.140 30.245 30.300 0.142 0.000 0.856 484 R HN 0.585 nan 8.270 nan 0.000 0.436 485 D N 1.140 121.640 120.400 0.166 0.000 2.344 485 D HA 0.111 4.750 4.640 -0.003 0.000 0.253 485 D C -0.219 176.153 176.300 0.120 0.000 1.255 485 D CA 0.838 54.959 54.000 0.202 0.000 0.894 485 D CB 0.502 41.455 40.800 0.255 0.000 1.067 485 D HN 0.056 nan 8.370 nan 0.000 0.492 486 M N 1.541 121.186 119.600 0.075 0.000 2.393 486 M HA 0.694 5.173 4.480 -0.003 0.000 0.316 486 M C -0.555 175.709 176.300 -0.058 0.000 1.087 486 M CA -0.915 54.353 55.300 -0.054 0.000 0.937 486 M CB 2.417 34.896 32.600 -0.201 0.000 1.668 486 M HN 0.256 nan 8.290 nan 0.000 0.438 487 A N 2.312 125.078 122.820 -0.090 0.000 2.486 487 A HA 0.843 5.161 4.320 -0.003 0.000 0.300 487 A C -1.422 176.107 177.584 -0.091 0.000 1.048 487 A CA -0.630 51.408 52.037 0.003 0.000 0.696 487 A CB 1.029 20.144 19.000 0.192 0.000 1.278 487 A HN 0.679 nan 8.150 nan 0.000 0.405 488 F N 1.739 121.747 119.950 0.096 0.000 2.418 488 F HA 0.396 4.921 4.527 -0.003 0.000 0.341 488 F C 1.642 177.551 175.800 0.182 0.000 1.120 488 F CA 0.663 58.671 58.000 0.014 0.000 1.232 488 F CB 1.103 40.084 39.000 -0.033 0.000 1.175 488 F HN 0.638 nan 8.300 nan 0.000 0.569 489 S N 3.088 118.982 115.700 0.324 0.000 2.584 489 S HA 0.175 4.644 4.470 -0.003 0.000 0.270 489 S C 1.270 176.051 174.600 0.301 0.000 1.346 489 S CA -0.566 57.861 58.200 0.377 0.000 1.018 489 S CB 0.361 63.733 63.200 0.287 0.000 0.899 489 S HN 0.661 nan 8.310 nan 0.000 0.542 490 I N -0.603 120.124 120.570 0.263 0.000 2.493 490 I HA -0.112 4.057 4.170 -0.003 0.000 0.254 490 I C 1.390 177.607 176.117 0.166 0.000 1.160 490 I CA 1.336 62.761 61.300 0.209 0.000 1.445 490 I CB -0.925 37.189 38.000 0.189 0.000 1.086 490 I HN 0.698 nan 8.210 nan 0.000 0.433 491 N N 1.128 119.925 118.700 0.160 0.000 2.449 491 N HA -0.115 4.623 4.740 -0.003 0.000 0.191 491 N C 0.542 176.125 175.510 0.121 0.000 1.161 491 N CA 0.158 53.282 53.050 0.123 0.000 0.863 491 N CB -0.419 38.131 38.487 0.105 0.000 0.980 491 N HN 0.447 nan 8.380 nan 0.000 0.458 492 Q N -0.953 118.937 119.800 0.149 0.000 2.468 492 Q HA -0.195 4.144 4.340 -0.003 0.000 0.256 492 Q C 0.576 176.627 176.000 0.084 0.000 0.984 492 Q CA 0.767 56.658 55.803 0.147 0.000 1.110 492 Q CB -2.214 26.657 28.738 0.222 0.000 1.527 492 Q HN 0.553 nan 8.270 nan 0.000 0.535 493 L N -1.366 119.829 121.223 -0.047 0.000 2.341 493 L HA 0.028 4.366 4.340 -0.003 0.000 0.214 493 L C 0.418 176.872 176.870 -0.693 0.000 1.115 493 L CA 0.977 55.590 54.840 -0.379 0.000 0.820 493 L CB 0.113 41.849 42.059 -0.538 0.000 0.944 493 L HN 0.134 nan 8.230 nan 0.000 0.452 494 Y N -1.321 118.864 120.300 -0.191 0.000 2.581 494 Y HA 0.518 5.066 4.550 -0.002 0.000 0.345 494 Y C -0.647 174.959 175.900 -0.489 0.000 1.036 494 Y CA -1.160 56.698 58.100 -0.403 0.000 1.042 494 Y CB 1.901 40.028 38.460 -0.555 0.000 1.289 494 Y HN -0.323 nan 8.280 nan 0.000 0.471 495 L N 2.330 123.252 121.223 -0.503 0.000 2.325 495 L HA 0.534 4.872 4.340 -0.003 0.000 0.281 495 L C -1.592 174.937 176.870 -0.569 0.000 1.004 495 L CA -0.829 53.591 54.840 -0.699 0.000 0.823 495 L CB 0.263 41.728 42.059 -0.991 0.000 1.236 495 L HN 0.466 nan 8.230 nan 0.000 0.415 496 Y N 4.382 124.518 120.300 -0.274 0.000 2.465 496 Y HA 0.450 4.998 4.550 -0.002 0.000 0.331 496 Y C 0.221 176.010 175.900 -0.184 0.000 1.102 496 Y CA -0.029 57.955 58.100 -0.192 0.000 1.358 496 Y CB 0.815 39.196 38.460 -0.130 0.000 1.213 496 Y HN 0.303 nan 8.280 nan 0.000 0.525 497 V N 5.764 125.683 119.914 0.008 0.000 2.735 497 V HA 0.568 4.686 4.120 -0.003 0.000 0.310 497 V C -0.276 175.935 176.094 0.196 0.000 1.061 497 V CA -1.030 61.286 62.300 0.027 0.000 0.913 497 V CB 1.806 33.577 31.823 -0.087 0.000 1.005 497 V HN 0.776 nan 8.190 nan 0.000 0.428 498 M N 2.760 122.502 119.600 0.236 0.000 2.572 498 M HA 0.860 5.338 4.480 -0.003 0.000 0.299 498 M C -0.251 176.152 176.300 0.172 0.000 1.205 498 M CA -0.450 55.004 55.300 0.257 0.000 0.876 498 M CB 2.257 34.908 32.600 0.085 0.000 1.728 498 M HN 0.556 nan 8.290 nan 0.000 0.458 499 S N 0.125 115.721 115.700 -0.173 0.000 2.748 499 S HA 0.469 4.938 4.470 -0.003 0.000 0.299 499 S C 0.390 174.945 174.600 -0.075 0.000 1.119 499 S CA -0.626 57.367 58.200 -0.345 0.000 0.997 499 S CB 1.248 63.849 63.200 -1.000 0.000 1.223 499 S HN 0.843 nan 8.310 nan 0.000 0.541 500 E N -0.166 119.970 120.200 -0.107 0.000 2.338 500 E HA 0.043 4.391 4.350 -0.003 0.000 0.197 500 E C 1.553 178.072 176.600 -0.136 0.000 1.007 500 E CA 0.638 57.005 56.400 -0.055 0.000 0.849 500 E CB -0.022 29.627 29.700 -0.086 0.000 0.774 500 E HN 0.469 nan 8.360 nan 0.000 0.506 501 R N -0.797 119.622 120.500 -0.135 0.000 2.487 501 R HA 0.232 4.570 4.340 -0.003 0.000 0.272 501 R C 0.002 176.320 176.300 0.030 0.000 0.928 501 R CA 0.096 56.083 56.100 -0.190 0.000 1.077 501 R CB 0.911 31.115 30.300 -0.160 0.000 1.265 501 R HN -0.035 nan 8.270 nan 0.000 0.537 502 Q N 0.138 120.046 119.800 0.181 0.000 2.377 502 Q HA 0.410 4.749 4.340 -0.003 0.000 0.279 502 Q C -1.605 174.473 176.000 0.129 0.000 1.049 502 Q CA -0.732 55.166 55.803 0.160 0.000 0.825 502 Q CB 3.636 32.361 28.738 -0.022 0.000 1.401 502 Q HN -0.116 nan 8.270 nan 0.000 0.404 503 V N 1.620 121.519 119.914 -0.025 0.000 2.417 503 V HA 0.582 4.700 4.120 -0.003 0.000 0.291 503 V C -0.508 175.651 176.094 0.108 0.000 1.024 503 V CA -0.384 61.917 62.300 0.001 0.000 0.861 503 V CB 1.762 33.483 31.823 -0.170 0.000 0.985 503 V HN 0.787 nan 8.190 nan 0.000 0.436 504 T N 4.578 119.224 114.554 0.154 0.000 2.861 504 T HA 0.435 4.783 4.350 -0.003 0.000 0.287 504 T C -0.221 174.467 174.700 -0.020 0.000 1.003 504 T CA -0.618 61.524 62.100 0.069 0.000 0.977 504 T CB 1.571 70.443 68.868 0.007 0.000 0.996 504 T HN 0.618 nan 8.240 nan 0.000 0.448 505 R N 2.902 123.346 120.500 -0.094 0.000 2.248 505 R HA 0.453 4.791 4.340 -0.003 0.000 0.337 505 R C -1.003 175.018 176.300 -0.466 0.000 1.106 505 R CA -0.293 55.593 56.100 -0.356 0.000 0.959 505 R CB -0.065 29.961 30.300 -0.458 0.000 1.075 505 R HN 0.430 nan 8.270 nan 0.000 0.480 506 V N 7.575 127.199 119.914 -0.484 0.000 2.364 506 V HA 0.272 4.391 4.120 -0.003 0.000 0.272 506 V C -1.989 173.854 176.094 -0.418 0.000 1.036 506 V CA -2.302 59.625 62.300 -0.620 0.000 0.880 506 V CB 1.236 32.772 31.823 -0.479 0.000 0.991 506 V HN 0.752 nan 8.190 nan 0.000 0.460 507 P HA -0.044 nan 4.420 nan 0.000 0.263 507 P C 1.012 178.103 177.300 -0.348 0.000 1.175 507 P CA 0.243 63.137 63.100 -0.343 0.000 0.761 507 P CB 0.580 32.110 31.700 -0.283 0.000 0.794 508 V N 0.158 119.845 119.914 -0.378 0.000 3.041 508 V HA -0.028 4.090 4.120 -0.003 0.000 0.260 508 V C 0.461 176.382 176.094 -0.288 0.000 1.105 508 V CA 1.347 63.481 62.300 -0.276 0.000 1.125 508 V CB -1.297 30.398 31.823 -0.213 0.000 0.730 508 V HN 0.613 nan 8.190 nan 0.000 0.479 509 E N 0.172 120.167 120.200 -0.341 0.000 2.413 509 E HA 0.673 5.021 4.350 -0.003 0.000 0.277 509 E C -0.656 175.873 176.600 -0.118 0.000 0.958 509 E CA -0.165 56.095 56.400 -0.234 0.000 0.779 509 E CB 1.443 30.939 29.700 -0.340 0.000 1.278 509 E HN 0.259 nan 8.360 nan 0.000 0.456 510 S N -0.410 115.270 115.700 -0.034 0.000 2.359 510 S HA 0.233 4.702 4.470 -0.003 0.000 0.148 510 S C 0.222 174.807 174.600 -0.026 0.000 1.610 510 S CA -0.724 57.461 58.200 -0.025 0.000 1.274 510 S CB -0.789 62.406 63.200 -0.008 0.000 1.380 510 S HN 0.609 nan 8.310 nan 0.000 0.380 511 c N 1.530 120.157 118.600 0.046 0.000 2.410 511 c HA -0.064 4.504 4.570 -0.003 0.000 0.281 511 c C 2.489 176.644 174.090 0.108 0.000 1.318 511 c CA 1.027 57.453 56.329 0.161 0.000 1.776 511 c CB -1.120 41.516 42.510 0.210 0.000 1.942 511 c HN 0.777 nan 8.230 nan 0.000 0.508 512 E N 1.147 121.370 120.200 0.039 0.000 2.273 512 E HA -0.255 4.093 4.350 -0.003 0.000 0.198 512 E C 2.220 178.809 176.600 -0.018 0.000 1.002 512 E CA 1.318 57.734 56.400 0.028 0.000 0.828 512 E CB -0.555 29.147 29.700 0.004 0.000 0.747 512 E HN 0.853 nan 8.360 nan 0.000 0.491 513 Q N -0.410 119.294 119.800 -0.160 0.000 2.234 513 Q HA -0.172 4.167 4.340 -0.003 0.000 0.206 513 Q C -0.124 175.707 176.000 -0.282 0.000 0.980 513 Q CA 0.924 56.557 55.803 -0.284 0.000 0.869 513 Q CB -0.315 28.148 28.738 -0.458 0.000 0.912 513 Q HN 0.290 nan 8.270 nan 0.000 0.436 514 Y N 1.611 121.972 120.300 0.101 0.000 2.327 514 Y HA 0.229 4.778 4.550 -0.001 0.000 0.336 514 Y C 0.956 176.969 175.900 0.188 0.000 1.035 514 Y CA -0.111 58.053 58.100 0.107 0.000 1.165 514 Y CB 1.680 40.198 38.460 0.097 0.000 1.181 514 Y HN 0.114 nan 8.280 nan 0.000 0.494 515 T N -2.705 112.012 114.554 0.273 0.000 3.084 515 T HA 0.205 4.553 4.350 -0.003 0.000 0.270 515 T C 0.247 175.065 174.700 0.196 0.000 1.008 515 T CA 0.018 62.290 62.100 0.286 0.000 0.900 515 T CB -0.334 68.638 68.868 0.174 0.000 1.084 515 T HN 0.605 nan 8.240 nan 0.000 0.538 516 T N -2.458 112.050 114.554 -0.078 0.000 2.916 516 T HA 0.452 4.801 4.350 -0.003 0.000 0.292 516 T C 1.204 175.250 174.700 -1.089 0.000 1.055 516 T CA -0.483 61.290 62.100 -0.545 0.000 1.009 516 T CB 1.274 69.953 68.868 -0.316 0.000 1.118 516 T HN 0.032 nan 8.240 nan 0.000 0.497 517 c N 1.511 119.063 118.600 -1.746 0.000 2.413 517 c HA 0.076 4.644 4.570 -0.003 0.000 0.276 517 c C 3.077 176.789 174.090 -0.630 0.000 1.236 517 c CA 1.959 57.383 56.329 -1.507 0.000 1.735 517 c CB -1.802 39.890 42.510 -1.363 0.000 2.031 517 c HN 1.076 nan 8.230 nan 0.000 0.474 518 G N -0.877 107.640 108.800 -0.472 0.000 2.440 518 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.218 518 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.218 518 G C 1.642 176.398 174.900 -0.239 0.000 1.154 518 G CA 1.094 46.023 45.100 -0.286 0.000 0.767 518 G HN 0.769 nan 8.290 nan 0.000 0.552 519 E N -0.589 119.476 120.200 -0.225 0.000 2.047 519 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 519 E C 2.523 178.958 176.600 -0.275 0.000 0.987 519 E CA 0.986 57.289 56.400 -0.162 0.000 0.799 519 E CB -0.333 29.352 29.700 -0.025 0.000 0.752 519 E HN 0.356 nan 8.360 nan 0.000 0.449 520 c N 0.814 119.293 118.600 -0.203 0.000 2.393 520 c HA -0.140 4.428 4.570 -0.003 0.000 0.276 520 c C 2.320 176.247 174.090 -0.271 0.000 1.215 520 c CA 0.697 56.919 56.329 -0.179 0.000 1.743 520 c CB -0.984 41.606 42.510 0.133 0.000 2.044 520 c HN 0.455 nan 8.230 nan 0.000 0.464 521 L N 1.005 122.097 121.223 -0.218 0.000 2.599 521 L HA 0.122 4.460 4.340 -0.003 0.000 0.230 521 L C 2.127 178.871 176.870 -0.209 0.000 1.141 521 L CA 1.265 55.989 54.840 -0.194 0.000 0.877 521 L CB -0.850 41.113 42.059 -0.161 0.000 1.009 521 L HN 0.419 nan 8.230 nan 0.000 0.447 522 S N -1.221 114.333 115.700 -0.244 0.000 2.539 522 S HA -0.012 4.456 4.470 -0.003 0.000 0.221 522 S C 1.908 176.348 174.600 -0.266 0.000 0.987 522 S CA 0.515 58.586 58.200 -0.214 0.000 0.929 522 S CB 0.421 63.519 63.200 -0.169 0.000 0.832 522 S HN 0.537 nan 8.310 nan 0.000 0.492 523 S N 1.667 117.119 115.700 -0.414 0.000 2.419 523 S HA 0.041 4.509 4.470 -0.003 0.000 0.233 523 S C 1.919 176.333 174.600 -0.310 0.000 1.016 523 S CA 1.265 59.149 58.200 -0.528 0.000 0.974 523 S CB -0.737 61.832 63.200 -1.050 0.000 0.786 523 S HN 0.838 nan 8.310 nan 0.000 0.492 524 G N 1.004 109.610 108.800 -0.325 0.000 2.179 524 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.260 524 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.260 524 G C -0.175 174.333 174.900 -0.652 0.000 0.977 524 G CA 0.296 45.185 45.100 -0.353 0.000 0.641 524 G HN 0.702 nan 8.290 nan 0.000 0.533 525 D N 1.058 121.046 120.400 -0.686 0.000 2.336 525 D HA 0.439 5.077 4.640 -0.003 0.000 0.249 525 D C -0.609 175.356 176.300 -0.558 0.000 1.213 525 D CA -1.991 51.429 54.000 -0.967 0.000 0.870 525 D CB 1.320 41.885 40.800 -0.391 0.000 1.076 525 D HN 0.140 nan 8.370 nan 0.000 0.483 526 P HA -0.067 nan 4.420 nan 0.000 0.225 526 P C 0.454 177.679 177.300 -0.125 0.000 1.148 526 P CA 0.975 63.876 63.100 -0.331 0.000 0.779 526 P CB 0.153 31.683 31.700 -0.284 0.000 0.780 527 H N -1.952 117.030 119.070 -0.146 0.000 2.495 527 H HA 0.045 4.599 4.556 -0.003 0.000 0.287 527 H C 0.398 175.787 175.328 0.103 0.000 1.033 527 H CA 0.242 56.181 56.048 -0.181 0.000 1.307 527 H CB -0.565 28.982 29.762 -0.359 0.000 1.401 527 H HN 0.135 nan 8.280 nan 0.000 0.555 528 c N 1.701 120.403 118.600 0.169 0.000 2.307 528 c HA 0.742 5.310 4.570 -0.003 0.000 0.340 528 c C 1.201 175.377 174.090 0.144 0.000 1.275 528 c CA -0.642 55.805 56.329 0.196 0.000 1.811 528 c CB 0.462 43.069 42.510 0.162 0.000 2.372 528 c HN 0.597 nan 8.230 nan 0.000 0.531 529 G N 1.363 110.272 108.800 0.180 0.000 2.733 529 G HA2 0.631 4.589 3.960 -0.003 0.000 0.288 529 G HA3 0.631 4.589 3.960 -0.003 0.000 0.288 529 G C -1.773 172.979 174.900 -0.246 0.000 1.373 529 G CA -0.381 44.524 45.100 -0.325 0.000 0.895 529 G HN 0.822 nan 8.290 nan 0.000 0.479 530 W N 1.128 122.048 121.300 -0.634 0.000 2.329 530 W HA 0.434 5.094 4.660 0.000 0.000 0.312 530 W C -0.781 175.645 176.519 -0.156 0.000 1.054 530 W CA -1.182 56.008 57.345 -0.259 0.000 1.245 530 W CB 1.444 30.791 29.460 -0.188 0.000 1.255 530 W HN 0.455 nan 8.180 nan 0.000 0.436 531 c N 7.144 125.483 118.600 -0.434 0.000 2.311 531 c HA 0.338 4.907 4.570 -0.003 0.000 0.357 531 c C 1.647 175.410 174.090 -0.544 0.000 1.086 531 c CA 0.518 56.701 56.329 -0.242 0.000 1.486 531 c CB -1.307 41.135 42.510 -0.113 0.000 1.974 531 c HN 0.793 nan 8.230 nan 0.000 0.508 532 A N 4.364 127.001 122.820 -0.305 0.000 1.865 532 A HA -0.173 4.146 4.320 -0.003 0.000 0.217 532 A C 1.988 179.477 177.584 -0.159 0.000 1.191 532 A CA 1.805 53.750 52.037 -0.153 0.000 0.623 532 A CB -0.615 18.426 19.000 0.069 0.000 0.826 532 A HN 0.833 nan 8.150 nan 0.000 0.444 533 L N -0.946 120.161 121.223 -0.193 0.000 2.131 533 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 533 L C 1.848 178.455 176.870 -0.438 0.000 1.092 533 L CA 1.978 56.634 54.840 -0.308 0.000 0.759 533 L CB -0.596 41.217 42.059 -0.409 0.000 0.903 533 L HN 0.545 nan 8.230 nan 0.000 0.435 534 H N -0.963 117.999 119.070 -0.181 0.000 2.551 534 H HA 0.197 4.752 4.556 -0.003 0.000 0.271 534 H C 0.358 175.542 175.328 -0.240 0.000 0.984 534 H CA 0.264 56.205 56.048 -0.178 0.000 1.164 534 H CB -0.102 29.560 29.762 -0.167 0.000 1.437 534 H HN 0.310 nan 8.280 nan 0.000 0.550 535 N N 0.923 119.458 118.700 -0.275 0.000 2.714 535 N HA -0.195 4.544 4.740 -0.003 0.000 0.252 535 N C -0.582 174.572 175.510 -0.594 0.000 1.014 535 N CA 0.608 53.468 53.050 -0.315 0.000 0.735 535 N CB -0.651 37.864 38.487 0.046 0.000 0.924 535 N HN 0.421 nan 8.380 nan 0.000 0.540 536 M N 0.007 118.960 119.600 -1.077 0.000 2.378 536 M HA 0.369 4.847 4.480 -0.003 0.000 0.289 536 M C -1.031 174.878 176.300 -0.653 0.000 1.136 536 M CA -0.813 54.122 55.300 -0.608 0.000 0.917 536 M CB 1.497 33.946 32.600 -0.252 0.000 1.669 536 M HN 0.202 nan 8.290 nan 0.000 0.461 537 c N 4.185 122.745 118.600 -0.067 0.000 2.415 537 c HA 0.857 5.425 4.570 -0.003 0.000 0.369 537 c C 0.128 174.314 174.090 0.161 0.000 1.279 537 c CA 0.420 56.899 56.329 0.249 0.000 1.886 537 c CB -0.407 42.402 42.510 0.498 0.000 2.468 537 c HN 0.911 nan 8.230 nan 0.000 0.553 538 S N 5.574 121.406 115.700 0.219 0.000 2.643 538 S HA 0.583 5.051 4.470 -0.003 0.000 0.270 538 S C -1.008 173.782 174.600 0.318 0.000 1.166 538 S CA -0.972 57.351 58.200 0.204 0.000 0.815 538 S CB 0.720 63.983 63.200 0.105 0.000 1.139 538 S HN 0.897 nan 8.310 nan 0.000 0.472 539 R N 0.411 121.028 120.500 0.194 0.000 2.811 539 R HA 0.247 4.585 4.340 -0.003 0.000 0.265 539 R C 1.750 178.053 176.300 0.005 0.000 1.026 539 R CA -0.110 56.102 56.100 0.188 0.000 1.142 539 R CB 0.207 30.570 30.300 0.106 0.000 1.027 539 R HN 0.761 nan 8.270 nan 0.000 0.465 540 R N 1.378 121.770 120.500 -0.181 0.000 2.091 540 R HA -0.179 4.159 4.340 -0.003 0.000 0.238 540 R C 0.994 177.041 176.300 -0.421 0.000 1.136 540 R CA 2.309 57.929 56.100 -0.800 0.000 0.959 540 R CB -0.134 29.839 30.300 -0.544 0.000 0.856 540 R HN 0.749 nan 8.270 nan 0.000 0.437 541 D N -0.624 119.683 120.400 -0.155 0.000 2.349 541 D HA -0.062 4.577 4.640 -0.003 0.000 0.224 541 D C 0.718 176.981 176.300 -0.062 0.000 1.029 541 D CA 0.566 54.521 54.000 -0.076 0.000 0.879 541 D CB 0.171 40.965 40.800 -0.009 0.000 0.906 541 D HN 0.117 nan 8.370 nan 0.000 0.528 542 K N -0.603 119.749 120.400 -0.081 0.000 2.358 542 K HA 0.188 4.507 4.320 -0.003 0.000 0.197 542 K C -0.277 176.265 176.600 -0.096 0.000 1.025 542 K CA -0.148 56.099 56.287 -0.067 0.000 1.104 542 K CB 0.446 32.922 32.500 -0.039 0.000 0.855 542 K HN 0.168 nan 8.250 nan 0.000 0.531 543 c N 2.385 120.900 118.600 -0.142 0.000 2.281 543 c HA 0.258 4.826 4.570 -0.003 0.000 0.336 543 c C 0.177 174.166 174.090 -0.169 0.000 1.217 543 c CA -0.837 55.417 56.329 -0.126 0.000 1.730 543 c CB -0.712 41.748 42.510 -0.083 0.000 2.338 543 c HN 0.475 nan 8.230 nan 0.000 0.521 544 Q N 4.555 124.259 119.800 -0.160 0.000 2.269 544 Q HA 0.038 4.376 4.340 -0.003 0.000 0.300 544 Q C 0.582 176.376 176.000 -0.343 0.000 1.070 544 Q CA 0.884 56.574 55.803 -0.189 0.000 0.957 544 Q CB 0.322 28.981 28.738 -0.133 0.000 1.131 544 Q HN 0.875 nan 8.270 nan 0.000 0.377 545 R N 1.822 121.880 120.500 -0.736 0.000 3.516 545 R HA -0.307 4.032 4.340 -0.003 0.000 0.271 545 R C 0.787 176.438 176.300 -1.082 0.000 1.098 545 R CA 0.342 55.511 56.100 -1.552 0.000 0.732 545 R CB -2.342 27.413 30.300 -0.907 0.000 1.152 545 R HN 0.759 nan 8.270 nan 0.000 0.455 546 A N 0.674 123.112 122.820 -0.636 0.000 2.024 546 A HA -0.184 4.134 4.320 -0.003 0.000 0.220 546 A C 1.750 179.226 177.584 -0.180 0.000 1.164 546 A CA 1.533 53.386 52.037 -0.307 0.000 0.643 546 A CB -0.744 18.052 19.000 -0.341 0.000 0.806 546 A HN 0.753 nan 8.150 nan 0.000 0.451 547 W N 0.539 121.826 121.300 -0.021 0.000 2.468 547 W HA 0.080 4.739 4.660 -0.003 0.000 0.262 547 W C 0.302 176.832 176.519 0.018 0.000 1.241 547 W CA 0.569 57.911 57.345 -0.005 0.000 1.232 547 W CB -0.553 28.898 29.460 -0.015 0.000 1.124 547 W HN 0.272 nan 8.180 nan 0.000 0.597 548 E N 1.039 121.096 120.200 -0.240 0.000 2.313 548 E HA 0.393 4.741 4.350 -0.003 0.000 0.276 548 E C 0.314 176.909 176.600 -0.008 0.000 1.031 548 E CA -0.420 55.943 56.400 -0.062 0.000 0.857 548 E CB 1.002 30.601 29.700 -0.167 0.000 1.040 548 E HN 0.112 nan 8.360 nan 0.000 0.408 549 A N 3.475 126.319 122.820 0.041 0.000 2.587 549 A HA -0.084 4.235 4.320 -0.003 0.000 0.235 549 A C 0.483 178.082 177.584 0.026 0.000 1.044 549 A CA 0.516 52.578 52.037 0.042 0.000 0.754 549 A CB -0.263 18.762 19.000 0.042 0.000 0.968 549 A HN 0.967 nan 8.150 nan 0.000 0.509 550 N N -0.539 118.185 118.700 0.039 0.000 2.967 550 N HA -0.207 4.531 4.740 -0.003 0.000 0.218 550 N C 0.841 176.373 175.510 0.036 0.000 0.870 550 N CA 1.818 54.889 53.050 0.035 0.000 1.030 550 N CB -0.749 37.750 38.487 0.021 0.000 1.027 550 N HN 0.719 nan 8.380 nan 0.000 0.603 551 R N -0.750 119.767 120.500 0.027 0.000 2.148 551 R HA 0.284 4.622 4.340 -0.003 0.000 0.223 551 R C -0.080 176.290 176.300 0.118 0.000 1.088 551 R CA 0.800 56.909 56.100 0.016 0.000 0.985 551 R CB 0.020 30.277 30.300 -0.072 0.000 0.880 551 R HN 0.356 nan 8.270 nan 0.000 0.451 552 F N 0.123 120.057 119.950 -0.026 0.000 2.577 552 F HA 0.549 5.075 4.527 -0.001 0.000 0.344 552 F C -0.921 174.913 175.800 0.056 0.000 1.145 552 F CA -1.739 56.264 58.000 0.007 0.000 0.996 552 F CB 0.981 39.977 39.000 -0.006 0.000 1.248 552 F HN -0.103 nan 8.300 nan 0.000 0.447 553 A N 4.162 126.829 122.820 -0.255 0.000 2.347 553 A HA 0.601 4.919 4.320 -0.003 0.000 0.287 553 A C 0.569 177.912 177.584 -0.403 0.000 1.199 553 A CA 0.348 52.271 52.037 -0.190 0.000 0.851 553 A CB 0.221 19.206 19.000 -0.025 0.000 1.118 553 A HN 1.140 nan 8.150 nan 0.000 0.525 554 A N 2.356 125.046 122.820 -0.216 0.000 2.390 554 A HA 0.512 4.830 4.320 -0.003 0.000 0.232 554 A C 0.969 178.510 177.584 -0.071 0.000 1.233 554 A CA 0.729 52.678 52.037 -0.146 0.000 0.907 554 A CB -0.194 18.832 19.000 0.043 0.000 0.967 554 A HN 1.559 nan 8.150 nan 0.000 0.512 555 S N -1.850 113.806 115.700 -0.074 0.000 2.661 555 S HA 0.548 5.016 4.470 -0.003 0.000 0.285 555 S C 0.575 175.127 174.600 -0.080 0.000 1.138 555 S CA -0.279 57.885 58.200 -0.061 0.000 0.855 555 S CB 0.730 63.910 63.200 -0.034 0.000 1.136 555 S HN 0.163 nan 8.310 nan 0.000 0.484 556 I N 1.799 122.320 120.570 -0.081 0.000 2.394 556 I HA -0.049 4.120 4.170 -0.003 0.000 0.251 556 I C 2.253 178.320 176.117 -0.083 0.000 1.136 556 I CA 1.551 62.792 61.300 -0.098 0.000 1.425 556 I CB -0.300 37.643 38.000 -0.095 0.000 1.079 556 I HN 0.765 nan 8.210 nan 0.000 0.425 557 S N -0.284 115.381 115.700 -0.059 0.000 2.453 557 S HA -0.151 4.317 4.470 -0.003 0.000 0.231 557 S C 1.776 176.351 174.600 -0.041 0.000 1.005 557 S CA 0.772 58.945 58.200 -0.046 0.000 0.949 557 S CB -0.200 62.980 63.200 -0.033 0.000 0.774 557 S HN 0.540 nan 8.310 nan 0.000 0.510 558 Q N -0.201 119.574 119.800 -0.041 0.000 2.436 558 Q HA 0.001 4.340 4.340 -0.003 0.000 0.209 558 Q C 2.018 178.002 176.000 -0.027 0.000 0.965 558 Q CA 0.528 56.315 55.803 -0.028 0.000 0.910 558 Q CB -0.327 28.396 28.738 -0.025 0.000 0.980 558 Q HN 0.546 nan 8.270 nan 0.000 0.491 559 c N 0.171 118.733 118.600 -0.064 0.000 2.432 559 c HA -0.161 4.407 4.570 -0.003 0.000 0.277 559 c C 2.555 176.613 174.090 -0.054 0.000 1.249 559 c CA 0.713 56.986 56.329 -0.092 0.000 1.725 559 c CB -0.724 41.676 42.510 -0.184 0.000 2.028 559 c HN 0.611 nan 8.230 nan 0.000 0.477 560 M N 1.612 121.182 119.600 -0.051 0.000 2.099 560 M HA -0.139 4.339 4.480 -0.003 0.000 0.262 560 M C 2.480 178.773 176.300 -0.013 0.000 1.067 560 M CA 2.328 57.607 55.300 -0.034 0.000 1.124 560 M CB -0.249 32.330 32.600 -0.036 0.000 1.353 560 M HN 0.554 nan 8.290 nan 0.000 0.410 561 S N -0.228 115.467 115.700 -0.008 0.000 2.383 561 S HA -0.115 4.353 4.470 -0.003 0.000 0.227 561 S C 1.878 176.487 174.600 0.015 0.000 1.026 561 S CA 1.362 59.564 58.200 0.002 0.000 0.981 561 S CB -1.019 62.183 63.200 0.002 0.000 0.818 561 S HN 0.685 nan 8.310 nan 0.000 0.472 562 S N 1.183 116.899 115.700 0.027 0.000 2.474 562 S HA 0.035 4.503 4.470 -0.003 0.000 0.235 562 S C 0.884 175.521 174.600 0.060 0.000 0.997 562 S CA -0.049 58.182 58.200 0.053 0.000 0.949 562 S CB -0.401 62.855 63.200 0.094 0.000 0.766 562 S HN 0.656 nan 8.310 nan 0.000 0.517 563 R N 0.000 120.526 120.500 0.044 0.000 2.786 563 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 563 R CA 0.000 56.123 56.100 0.038 0.000 0.921 563 R CB 0.000 30.317 30.300 0.029 0.000 0.687 563 R HN 0.000 nan 8.270 nan 0.000 0.535