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 2oxe_1_B DATA FIRST_RESID 18 DATA SEQUENCE KEVcYGQLGc FSDEKPWAGT LQRPVKLLPW SPEDIDTRFL LYTNENPNNF DATA SEQUENCE QLITGTEPDT IEASNFQLDR KTRFIIHGFL DKAEDSWPSD McKKMFEVEK DATA SEQUENCE VNcICVDWRH GSRAMYTQAV QNIRVVGAET AFLIQALSTQ LGYSLEDVHV DATA SEQUENCE IGHSLGAHTA AEAGRRLGGR VGRITGLDPA GPCFQDEPEE VRLDPSDAVF DATA SEQUENCE VDVIHTDSSP IVPSLGFGMS QKVGHLDFFP NGGKEMPGcX XXXXXXXXXX DATA SEQUENCE XXXXXGIGGF VScNHLRSFE YYSSSVLNPD GFLGYPcASY DEFQESKcFP DATA SEQUENCE cPAEGcPKMG HYADQFKGKT SAVEQTFFLN TGESGNFTSW RYKVSVTLSG DATA SEQUENCE KEKVNGYIRI ALYGSNENSK QYEIFKGSLK PDASHTCAID VDFNVGKIQK DATA SEQUENCE VKFLWNKXXX XXSEPKLGAS QITVQSGEDG TEYNFcSSDT VEENVLQSLY DATA SEQUENCE Pc 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.599 176.600 -0.002 0.000 0.988 18 K CA 0.000 56.289 56.287 0.003 0.000 0.838 18 K CB 0.000 32.506 32.500 0.009 0.000 1.064 19 E N -0.458 119.732 120.200 -0.017 0.000 2.430 19 E HA 0.810 5.151 4.350 -0.015 0.000 0.279 19 E C -1.590 174.973 176.600 -0.062 0.000 1.003 19 E CA -1.049 55.331 56.400 -0.033 0.000 0.801 19 E CB 2.324 31.997 29.700 -0.044 0.000 1.313 19 E HN 0.684 nan 8.360 nan 0.000 0.459 20 V N 0.553 120.408 119.914 -0.098 0.000 2.789 20 V HA 0.554 4.665 4.120 -0.015 0.000 0.311 20 V C -1.366 174.531 176.094 -0.329 0.000 1.073 20 V CA -0.420 61.742 62.300 -0.229 0.000 0.921 20 V CB 1.640 33.299 31.823 -0.274 0.000 1.009 20 V HN 1.005 nan 8.190 nan 0.000 0.426 21 c N 5.457 123.820 118.600 -0.395 0.000 2.507 21 c HA 0.681 5.242 4.570 -0.015 0.000 0.319 21 c C -0.934 172.941 174.090 -0.357 0.000 1.208 21 c CA -0.836 55.316 56.329 -0.295 0.000 1.619 21 c CB 0.922 43.352 42.510 -0.133 0.000 2.230 21 c HN 0.848 nan 8.230 nan 0.000 0.492 22 Y N 1.738 122.117 120.300 0.132 0.000 2.488 22 Y HA 0.498 5.039 4.550 -0.014 0.000 0.330 22 Y C 1.061 176.985 175.900 0.040 0.000 1.013 22 Y CA 0.284 58.429 58.100 0.075 0.000 1.304 22 Y CB 1.103 39.605 38.460 0.071 0.000 1.098 22 Y HN 1.140 nan 8.280 nan 0.000 0.498 23 G N 2.026 110.908 108.800 0.137 0.000 2.632 23 G HA2 -0.415 3.536 3.960 -0.015 0.000 0.322 23 G HA3 -0.415 3.536 3.960 -0.015 0.000 0.322 23 G C 0.700 175.620 174.900 0.032 0.000 1.326 23 G CA 0.734 45.868 45.100 0.057 0.000 0.986 23 G HN 0.670 nan 8.290 nan 0.000 0.541 24 Q N -0.048 119.737 119.800 -0.025 0.000 2.466 24 Q HA 0.362 4.692 4.340 -0.015 0.000 0.210 24 Q C 2.358 178.360 176.000 0.003 0.000 0.961 24 Q CA 0.067 55.863 55.803 -0.011 0.000 0.953 24 Q CB -0.093 28.634 28.738 -0.019 0.000 1.011 24 Q HN 0.523 nan 8.270 nan 0.000 0.516 25 L N -1.235 120.003 121.223 0.024 0.000 2.558 25 L HA 0.204 4.535 4.340 -0.015 0.000 0.225 25 L C 1.115 178.004 176.870 0.031 0.000 1.128 25 L CA 0.149 55.053 54.840 0.106 0.000 0.868 25 L CB -0.248 41.957 42.059 0.243 0.000 1.006 25 L HN 0.314 nan 8.230 nan 0.000 0.454 26 G N -0.630 108.162 108.800 -0.014 0.000 2.632 26 G HA2 -0.232 3.719 3.960 -0.015 0.000 0.224 26 G HA3 -0.232 3.719 3.960 -0.015 0.000 0.224 26 G C -0.399 174.340 174.900 -0.268 0.000 1.341 26 G CA -0.452 44.558 45.100 -0.149 0.000 0.880 26 G HN 0.151 nan 8.290 nan 0.000 0.566 27 c N -0.985 117.364 118.600 -0.418 0.000 2.345 27 c HA 0.889 5.450 4.570 -0.015 0.000 0.370 27 c C -0.393 173.228 174.090 -0.783 0.000 1.209 27 c CA -0.285 55.802 56.329 -0.403 0.000 2.133 27 c CB 0.797 43.174 42.510 -0.222 0.000 2.293 27 c HN 0.560 nan 8.230 nan 0.000 0.544 28 F N 1.156 120.965 119.950 -0.234 0.000 2.745 28 F HA 0.394 4.912 4.527 -0.015 0.000 0.343 28 F C 0.403 176.062 175.800 -0.235 0.000 1.196 28 F CA -0.250 57.580 58.000 -0.283 0.000 1.021 28 F CB 1.205 40.038 39.000 -0.277 0.000 1.297 28 F HN 0.603 nan 8.300 nan 0.000 0.486 29 S N -0.388 115.256 115.700 -0.094 0.000 2.654 29 S HA 0.394 4.855 4.470 -0.015 0.000 0.283 29 S C 0.303 174.911 174.600 0.014 0.000 1.180 29 S CA -0.679 57.505 58.200 -0.026 0.000 1.021 29 S CB 1.465 64.668 63.200 0.004 0.000 1.018 29 S HN 0.585 nan 8.310 nan 0.000 0.532 30 D N -0.778 119.655 120.400 0.055 0.000 2.319 30 D HA 0.178 4.809 4.640 -0.015 0.000 0.230 30 D C 0.709 177.094 176.300 0.143 0.000 1.094 30 D CA 0.289 54.349 54.000 0.100 0.000 0.856 30 D CB -1.007 39.828 40.800 0.058 0.000 0.915 30 D HN 0.870 nan 8.370 nan 0.000 0.517 31 E N 1.499 121.795 120.200 0.159 0.000 2.608 31 E HA -0.061 4.280 4.350 -0.015 0.000 0.259 31 E C 0.342 177.044 176.600 0.171 0.000 0.951 31 E CA -0.253 56.237 56.400 0.150 0.000 0.945 31 E CB -0.214 29.574 29.700 0.145 0.000 0.916 31 E HN 0.413 nan 8.360 nan 0.000 0.477 32 K N 3.073 123.508 120.400 0.058 0.000 2.530 32 K HA -0.022 4.289 4.320 -0.015 0.000 0.280 32 K C -1.528 175.016 176.600 -0.094 0.000 1.004 32 K CA -0.196 56.076 56.287 -0.024 0.000 1.071 32 K CB 0.557 33.037 32.500 -0.034 0.000 0.876 32 K HN 0.482 nan 8.250 nan 0.000 0.487 33 P HA 0.063 nan 4.420 nan 0.000 0.254 33 P C -0.208 176.881 177.300 -0.352 0.000 1.494 33 P CA -0.066 62.847 63.100 -0.311 0.000 0.961 33 P CB 0.023 31.494 31.700 -0.380 0.000 1.493 34 W N 1.232 122.494 121.300 -0.063 0.000 2.453 34 W HA 0.305 4.960 4.660 -0.008 0.000 0.289 34 W C 1.071 177.530 176.519 -0.100 0.000 1.215 34 W CA 0.574 57.874 57.345 -0.075 0.000 1.297 34 W CB 0.037 29.477 29.460 -0.032 0.000 1.113 34 W HN -0.009 nan 8.180 nan 0.000 0.551 35 A N -1.514 121.381 122.820 0.124 0.000 2.588 35 A HA 0.619 4.930 4.320 -0.015 0.000 0.290 35 A C 0.738 178.329 177.584 0.010 0.000 1.136 35 A CA -0.072 51.988 52.037 0.038 0.000 0.681 35 A CB 0.553 19.583 19.000 0.050 0.000 1.282 35 A HN 0.615 nan 8.150 nan 0.000 0.421 36 G N -0.718 108.077 108.800 -0.008 0.000 2.184 36 G HA2 -0.103 3.848 3.960 -0.015 0.000 0.264 36 G HA3 -0.103 3.848 3.960 -0.015 0.000 0.264 36 G C 0.818 175.699 174.900 -0.031 0.000 0.975 36 G CA 1.658 46.750 45.100 -0.013 0.000 0.642 36 G HN 2.179 nan 8.290 nan 0.000 0.536 37 T N -0.218 114.305 114.554 -0.051 0.000 2.828 37 T HA 0.479 4.820 4.350 -0.015 0.000 0.290 37 T C 2.157 176.821 174.700 -0.061 0.000 1.019 37 T CA 0.272 62.331 62.100 -0.069 0.000 1.031 37 T CB 0.768 69.572 68.868 -0.105 0.000 1.001 37 T HN 1.122 nan 8.240 nan 0.000 0.531 38 L N 1.338 122.527 121.223 -0.058 0.000 2.201 38 L HA 0.009 4.339 4.340 -0.015 0.000 0.212 38 L C 2.374 179.211 176.870 -0.055 0.000 1.105 38 L CA 1.002 55.813 54.840 -0.047 0.000 0.775 38 L CB -0.526 41.510 42.059 -0.039 0.000 0.913 38 L HN 0.676 nan 8.230 nan 0.000 0.440 39 Q N 1.217 120.971 119.800 -0.077 0.000 2.187 39 Q HA 0.033 4.364 4.340 -0.015 0.000 0.199 39 Q C 0.227 176.168 176.000 -0.099 0.000 0.957 39 Q CA 0.772 56.521 55.803 -0.089 0.000 0.857 39 Q CB 0.281 28.947 28.738 -0.120 0.000 0.929 39 Q HN 0.656 nan 8.270 nan 0.000 0.453 40 R N 0.090 120.526 120.500 -0.107 0.000 2.587 40 R HA 0.273 4.604 4.340 -0.015 0.000 0.283 40 R C -2.630 173.633 176.300 -0.061 0.000 1.472 40 R CA -1.652 54.388 56.100 -0.100 0.000 1.578 40 R CB 0.677 30.890 30.300 -0.145 0.000 1.130 40 R HN -0.046 nan 8.270 nan 0.000 0.602 41 P HA -0.079 nan 4.420 nan 0.000 0.217 41 P C 0.705 177.996 177.300 -0.015 0.000 1.154 41 P CA 0.421 63.505 63.100 -0.026 0.000 0.841 41 P CB 0.280 31.970 31.700 -0.018 0.000 0.788 42 V N 1.087 120.995 119.914 -0.011 0.000 2.740 42 V HA -0.015 4.096 4.120 -0.015 0.000 0.303 42 V C 0.878 176.971 176.094 -0.001 0.000 1.054 42 V CA 0.197 62.496 62.300 -0.001 0.000 1.106 42 V CB 0.016 31.842 31.823 0.005 0.000 0.957 42 V HN -0.021 nan 8.190 nan 0.000 0.486 43 K N 3.995 124.401 120.400 0.009 0.000 2.257 43 K HA 0.446 4.757 4.320 -0.015 0.000 0.270 43 K C -0.998 175.614 176.600 0.020 0.000 1.098 43 K CA -0.327 55.970 56.287 0.016 0.000 0.943 43 K CB 0.296 32.807 32.500 0.019 0.000 1.316 43 K HN 0.363 nan 8.250 nan 0.000 0.447 44 L N 3.699 124.931 121.223 0.015 0.000 2.301 44 L HA 0.615 4.946 4.340 -0.015 0.000 0.264 44 L C -1.139 175.736 176.870 0.009 0.000 1.016 44 L CA -0.880 53.968 54.840 0.013 0.000 0.821 44 L CB 1.748 43.802 42.059 -0.009 0.000 1.346 44 L HN 0.456 nan 8.230 nan 0.000 0.429 45 L N 3.039 124.272 121.223 0.016 0.000 2.388 45 L HA 0.593 4.924 4.340 -0.015 0.000 0.264 45 L C -2.280 174.587 176.870 -0.004 0.000 0.998 45 L CA -1.806 53.037 54.840 0.005 0.000 0.817 45 L CB 2.443 44.521 42.059 0.033 0.000 1.338 45 L HN 0.450 nan 8.230 nan 0.000 0.414 46 P HA -0.051 nan 4.420 nan 0.000 0.269 46 P C -0.832 176.541 177.300 0.122 0.000 1.209 46 P CA -0.224 62.809 63.100 -0.111 0.000 0.776 46 P CB 0.386 31.907 31.700 -0.298 0.000 0.876 47 W N 1.255 122.520 121.300 -0.059 0.000 2.034 47 W HA 0.078 4.729 4.660 -0.014 0.000 0.357 47 W C 1.154 177.513 176.519 -0.266 0.000 1.326 47 W CA -0.479 56.822 57.345 -0.073 0.000 1.318 47 W CB -0.822 28.598 29.460 -0.066 0.000 1.193 47 W HN 0.358 nan 8.180 nan 0.000 0.620 48 S N 0.922 116.541 115.700 -0.135 0.000 2.579 48 S HA 0.104 4.565 4.470 -0.015 0.000 0.275 48 S C -1.649 172.642 174.600 -0.515 0.000 1.345 48 S CA -0.838 56.931 58.200 -0.719 0.000 1.031 48 S CB 1.108 64.083 63.200 -0.375 0.000 0.892 48 S HN 0.156 nan 8.310 nan 0.000 0.529 49 P HA -0.211 nan 4.420 nan 0.000 0.216 49 P C 1.678 178.867 177.300 -0.185 0.000 1.153 49 P CA 1.602 64.512 63.100 -0.315 0.000 0.858 49 P CB -0.080 31.457 31.700 -0.271 0.000 0.789 50 E N -0.152 119.934 120.200 -0.190 0.000 2.058 50 E HA -0.228 4.113 4.350 -0.015 0.000 0.194 50 E C 1.365 177.893 176.600 -0.120 0.000 0.997 50 E CA 1.456 57.776 56.400 -0.133 0.000 0.801 50 E CB -1.423 28.201 29.700 -0.126 0.000 0.746 50 E HN 0.265 nan 8.360 nan 0.000 0.450 51 D N 0.857 121.179 120.400 -0.129 0.000 2.178 51 D HA -0.005 4.626 4.640 -0.015 0.000 0.202 51 D C 2.200 178.544 176.300 0.072 0.000 0.974 51 D CA 0.671 54.603 54.000 -0.113 0.000 0.841 51 D CB -0.090 40.579 40.800 -0.218 0.000 0.953 51 D HN 0.274 nan 8.370 nan 0.000 0.478 52 I N 0.185 120.828 120.570 0.122 0.000 2.333 52 I HA -0.173 3.987 4.170 -0.015 0.000 0.246 52 I C 0.307 176.526 176.117 0.170 0.000 1.106 52 I CA 0.401 61.834 61.300 0.220 0.000 1.411 52 I CB 0.050 38.129 38.000 0.131 0.000 1.082 52 I HN -0.088 nan 8.210 nan 0.000 0.420 53 D N 2.213 122.643 120.400 0.050 0.000 2.705 53 D HA -0.144 4.487 4.640 -0.015 0.000 0.240 53 D C -0.184 176.131 176.300 0.025 0.000 1.137 53 D CA 0.458 54.475 54.000 0.028 0.000 0.677 53 D CB -0.964 39.866 40.800 0.050 0.000 1.049 53 D HN 0.202 nan 8.370 nan 0.000 0.427 54 T N 2.428 116.955 114.554 -0.046 0.000 2.902 54 T HA 0.244 4.585 4.350 -0.015 0.000 0.301 54 T C 0.650 175.169 174.700 -0.301 0.000 1.012 54 T CA -0.193 61.799 62.100 -0.179 0.000 1.151 54 T CB 0.863 69.543 68.868 -0.314 0.000 0.946 54 T HN 0.144 nan 8.240 nan 0.000 0.542 55 R N 2.089 122.379 120.500 -0.350 0.000 2.561 55 R HA 0.335 4.666 4.340 -0.015 0.000 0.297 55 R C -1.170 174.879 176.300 -0.419 0.000 0.969 55 R CA -0.627 55.281 56.100 -0.319 0.000 0.879 55 R CB 1.469 31.645 30.300 -0.206 0.000 1.178 55 R HN 0.612 nan 8.270 nan 0.000 0.445 56 F N 3.825 123.747 119.950 -0.046 0.000 2.309 56 F HA 0.334 4.851 4.527 -0.016 0.000 0.366 56 F C 0.578 176.301 175.800 -0.128 0.000 1.104 56 F CA -0.619 57.358 58.000 -0.038 0.000 1.179 56 F CB 0.625 39.645 39.000 0.033 0.000 1.437 56 F HN 0.128 nan 8.300 nan 0.000 0.528 57 L N 5.124 126.293 121.223 -0.090 0.000 2.325 57 L HA 0.264 4.595 4.340 -0.015 0.000 0.284 57 L C -0.300 176.456 176.870 -0.190 0.000 1.089 57 L CA -0.597 54.070 54.840 -0.289 0.000 0.836 57 L CB 0.517 42.249 42.059 -0.544 0.000 1.184 57 L HN 0.438 nan 8.230 nan 0.000 0.444 58 L N 5.044 126.174 121.223 -0.156 0.000 2.264 58 L HA 0.436 4.767 4.340 -0.015 0.000 0.289 58 L C -1.000 175.756 176.870 -0.190 0.000 1.044 58 L CA 0.221 55.010 54.840 -0.086 0.000 0.807 58 L CB 0.435 42.504 42.059 0.015 0.000 1.192 58 L HN 0.244 nan 8.230 nan 0.000 0.425 59 Y N 3.019 123.417 120.300 0.163 0.000 2.429 59 Y HA 0.771 5.311 4.550 -0.016 0.000 0.342 59 Y C 0.454 176.478 175.900 0.206 0.000 1.004 59 Y CA -0.586 57.645 58.100 0.219 0.000 1.075 59 Y CB 2.270 40.959 38.460 0.381 0.000 1.214 59 Y HN 0.669 nan 8.280 nan 0.000 0.455 60 T N -0.641 113.955 114.554 0.069 0.000 2.838 60 T HA 0.184 4.525 4.350 -0.015 0.000 0.292 60 T C 0.334 174.509 174.700 -0.875 0.000 1.113 60 T CA -1.121 60.856 62.100 -0.205 0.000 1.008 60 T CB 1.149 69.958 68.868 -0.098 0.000 1.259 60 T HN 0.452 nan 8.240 nan 0.000 0.520 61 N N 0.406 118.671 118.700 -0.724 0.000 2.348 61 N HA -0.070 4.660 4.740 -0.015 0.000 0.185 61 N C 1.335 176.618 175.510 -0.379 0.000 1.019 61 N CA 0.931 53.594 53.050 -0.645 0.000 0.880 61 N CB -0.088 38.266 38.487 -0.222 0.000 0.965 61 N HN 0.526 nan 8.380 nan 0.000 0.437 62 E N -0.157 119.883 120.200 -0.266 0.000 2.216 62 E HA 0.065 4.406 4.350 -0.015 0.000 0.192 62 E C -0.184 176.336 176.600 -0.133 0.000 0.973 62 E CA 0.484 56.792 56.400 -0.153 0.000 0.851 62 E CB -0.016 29.627 29.700 -0.095 0.000 0.804 62 E HN 0.462 nan 8.360 nan 0.000 0.477 63 N N 0.341 118.953 118.700 -0.146 0.000 2.904 63 N HA 0.127 4.857 4.740 -0.015 0.000 0.257 63 N C -2.417 173.081 175.510 -0.020 0.000 1.363 63 N CA -1.512 51.496 53.050 -0.069 0.000 0.856 63 N CB 1.169 39.634 38.487 -0.036 0.000 1.166 63 N HN -0.061 nan 8.380 nan 0.000 0.499 64 P HA 0.071 nan 4.420 nan 0.000 0.230 64 P C 0.239 177.665 177.300 0.209 0.000 1.168 64 P CA 0.709 63.802 63.100 -0.011 0.000 0.793 64 P CB 0.669 32.319 31.700 -0.083 0.000 0.851 65 N N -0.837 117.963 118.700 0.166 0.000 2.510 65 N HA 0.052 4.783 4.740 -0.015 0.000 0.186 65 N C 0.366 176.019 175.510 0.238 0.000 1.051 65 N CA 0.444 53.589 53.050 0.157 0.000 0.877 65 N CB -0.130 38.399 38.487 0.070 0.000 1.183 65 N HN 0.123 nan 8.380 nan 0.000 0.443 66 N N 1.349 120.142 118.700 0.154 0.000 2.372 66 N HA 0.204 4.935 4.740 -0.015 0.000 0.291 66 N C -0.330 175.131 175.510 -0.081 0.000 1.024 66 N CA -0.462 52.581 53.050 -0.013 0.000 0.873 66 N CB 1.516 39.914 38.487 -0.148 0.000 1.206 66 N HN 0.029 nan 8.380 nan 0.000 0.486 67 F N 0.203 120.059 119.950 -0.158 0.000 2.373 67 F HA 0.464 4.982 4.527 -0.014 0.000 0.302 67 F C 0.423 176.069 175.800 -0.257 0.000 1.247 67 F CA -0.773 56.912 58.000 -0.526 0.000 1.169 67 F CB 0.391 38.960 39.000 -0.719 0.000 1.309 67 F HN 0.319 nan 8.300 nan 0.000 0.537 68 Q N 0.807 120.674 119.800 0.111 0.000 2.271 68 Q HA 0.473 4.804 4.340 -0.015 0.000 0.268 68 Q C -1.989 174.099 176.000 0.148 0.000 1.021 68 Q CA -0.994 54.868 55.803 0.099 0.000 0.802 68 Q CB 2.015 30.764 28.738 0.019 0.000 1.282 68 Q HN 0.804 nan 8.270 nan 0.000 0.431 69 L N 5.770 127.093 121.223 0.166 0.000 2.283 69 L HA 0.454 4.785 4.340 -0.015 0.000 0.287 69 L C -0.693 176.231 176.870 0.090 0.000 1.073 69 L CA 0.086 55.003 54.840 0.128 0.000 0.822 69 L CB 0.677 42.820 42.059 0.140 0.000 1.186 69 L HN 0.580 nan 8.230 nan 0.000 0.436 70 I N 1.212 121.840 120.570 0.098 0.000 2.562 70 I HA 0.883 5.044 4.170 -0.015 0.000 0.301 70 I C -0.373 175.819 176.117 0.126 0.000 1.003 70 I CA -0.322 61.020 61.300 0.070 0.000 1.127 70 I CB 2.264 40.267 38.000 0.005 0.000 1.304 70 I HN 0.570 nan 8.210 nan 0.000 0.446 71 T N 0.737 115.336 114.554 0.076 0.000 2.896 71 T HA 0.541 4.881 4.350 -0.015 0.000 0.297 71 T C 0.527 175.271 174.700 0.075 0.000 1.108 71 T CA -0.303 61.869 62.100 0.119 0.000 1.004 71 T CB 1.544 70.481 68.868 0.115 0.000 1.159 71 T HN 0.841 nan 8.240 nan 0.000 0.499 72 G N 0.249 109.138 108.800 0.148 0.000 2.603 72 G HA2 0.030 3.981 3.960 -0.015 0.000 0.214 72 G HA3 0.030 3.981 3.960 -0.015 0.000 0.214 72 G C 1.419 176.517 174.900 0.330 0.000 1.140 72 G CA 0.750 46.018 45.100 0.280 0.000 0.800 72 G HN 0.940 nan 8.290 nan 0.000 0.533 73 T N -0.901 113.753 114.554 0.166 0.000 2.881 73 T HA 0.038 4.379 4.350 -0.015 0.000 0.270 73 T C 0.707 175.461 174.700 0.090 0.000 1.068 73 T CA 0.891 63.049 62.100 0.096 0.000 1.131 73 T CB 0.034 68.916 68.868 0.024 0.000 0.871 73 T HN 0.362 nan 8.240 nan 0.000 0.479 74 E N 1.369 121.615 120.200 0.077 0.000 2.460 74 E HA 0.256 4.597 4.350 -0.015 0.000 0.249 74 E C -2.472 174.146 176.600 0.029 0.000 0.962 74 E CA -2.146 54.283 56.400 0.048 0.000 0.787 74 E CB 2.239 31.960 29.700 0.036 0.000 1.341 74 E HN 0.113 nan 8.360 nan 0.000 0.407 75 P HA -0.138 nan 4.420 nan 0.000 0.225 75 P C 0.129 177.414 177.300 -0.025 0.000 1.148 75 P CA 0.937 64.025 63.100 -0.019 0.000 0.779 75 P CB 0.291 31.978 31.700 -0.021 0.000 0.780 76 D N -0.878 119.519 120.400 -0.005 0.000 2.149 76 D HA -0.167 4.464 4.640 -0.015 0.000 0.198 76 D C 1.887 178.185 176.300 -0.005 0.000 0.990 76 D CA 1.955 55.954 54.000 -0.003 0.000 0.839 76 D CB -1.344 39.460 40.800 0.006 0.000 0.948 76 D HN 0.267 nan 8.370 nan 0.000 0.460 77 T N -1.047 113.505 114.554 -0.002 0.000 2.962 77 T HA -0.077 4.264 4.350 -0.015 0.000 0.270 77 T C 1.853 176.545 174.700 -0.014 0.000 1.088 77 T CA 0.476 62.577 62.100 0.002 0.000 1.127 77 T CB -0.238 68.640 68.868 0.016 0.000 0.883 77 T HN 0.096 nan 8.240 nan 0.000 0.493 78 I N 1.391 121.931 120.570 -0.050 0.000 2.333 78 I HA 0.035 4.195 4.170 -0.015 0.000 0.246 78 I C 2.588 178.677 176.117 -0.047 0.000 1.106 78 I CA 1.151 62.389 61.300 -0.104 0.000 1.411 78 I CB -1.273 36.587 38.000 -0.234 0.000 1.082 78 I HN 0.372 nan 8.210 nan 0.000 0.420 79 E N 1.517 121.700 120.200 -0.028 0.000 2.072 79 E HA -0.126 4.215 4.350 -0.015 0.000 0.191 79 E C 2.043 178.658 176.600 0.026 0.000 0.985 79 E CA 1.265 57.671 56.400 0.009 0.000 0.801 79 E CB 0.023 29.726 29.700 0.005 0.000 0.750 79 E HN 0.428 nan 8.360 nan 0.000 0.452 80 A N 0.675 123.505 122.820 0.016 0.000 2.252 80 A HA 0.032 4.343 4.320 -0.015 0.000 0.207 80 A C 1.059 178.658 177.584 0.025 0.000 1.194 80 A CA 0.626 52.674 52.037 0.019 0.000 0.809 80 A CB -0.408 18.600 19.000 0.012 0.000 0.814 80 A HN 0.321 nan 8.150 nan 0.000 0.482 81 S N -0.844 114.879 115.700 0.039 0.000 2.677 81 S HA 0.325 4.786 4.470 -0.015 0.000 0.290 81 S C 0.333 174.972 174.600 0.066 0.000 1.124 81 S CA -0.607 57.624 58.200 0.052 0.000 1.017 81 S CB 0.324 63.565 63.200 0.068 0.000 1.215 81 S HN 0.185 nan 8.310 nan 0.000 0.524 82 N N 0.054 118.794 118.700 0.067 0.000 2.295 82 N HA 0.281 5.012 4.740 -0.015 0.000 0.221 82 N C -1.044 174.506 175.510 0.066 0.000 1.129 82 N CA -0.167 52.910 53.050 0.045 0.000 0.836 82 N CB -0.533 37.953 38.487 -0.002 0.000 1.040 82 N HN 0.557 nan 8.380 nan 0.000 0.494 83 F N 1.857 121.792 119.950 -0.024 0.000 2.495 83 F HA 0.119 4.636 4.527 -0.015 0.000 0.365 83 F C 0.267 176.063 175.800 -0.007 0.000 1.090 83 F CA 0.033 58.013 58.000 -0.032 0.000 1.235 83 F CB 0.647 39.610 39.000 -0.062 0.000 1.119 83 F HN -0.077 nan 8.300 nan 0.000 0.562 84 Q N 6.734 126.262 119.800 -0.453 0.000 2.333 84 Q HA 0.279 4.609 4.340 -0.015 0.000 0.267 84 Q C 0.623 176.502 176.000 -0.201 0.000 1.012 84 Q CA -0.514 55.177 55.803 -0.187 0.000 0.824 84 Q CB 2.098 30.759 28.738 -0.129 0.000 1.290 84 Q HN 0.845 nan 8.270 nan 0.000 0.449 85 L N 1.189 122.501 121.223 0.147 0.000 2.093 85 L HA -0.183 4.147 4.340 -0.015 0.000 0.208 85 L C 1.451 178.474 176.870 0.254 0.000 1.085 85 L CA 1.269 56.324 54.840 0.358 0.000 0.755 85 L CB -0.172 42.081 42.059 0.322 0.000 0.904 85 L HN 0.607 nan 8.230 nan 0.000 0.435 86 D N -0.099 120.370 120.400 0.116 0.000 2.350 86 D HA -0.124 4.506 4.640 -0.015 0.000 0.216 86 D C 0.915 177.251 176.300 0.061 0.000 0.968 86 D CA 0.598 54.641 54.000 0.071 0.000 0.894 86 D CB -0.121 40.706 40.800 0.045 0.000 0.909 86 D HN 0.271 nan 8.370 nan 0.000 0.520 87 R N 0.196 120.722 120.500 0.044 0.000 2.536 87 R HA 0.372 4.703 4.340 -0.015 0.000 0.279 87 R C 0.278 176.644 176.300 0.111 0.000 1.001 87 R CA -0.703 55.415 56.100 0.031 0.000 1.027 87 R CB 1.442 31.710 30.300 -0.053 0.000 1.096 87 R HN -0.219 nan 8.270 nan 0.000 0.502 88 K N 0.433 120.910 120.400 0.128 0.000 2.187 88 K HA 0.192 4.502 4.320 -0.015 0.000 0.247 88 K C -0.110 176.596 176.600 0.177 0.000 1.019 88 K CA 0.043 56.456 56.287 0.211 0.000 0.893 88 K CB 1.240 33.841 32.500 0.168 0.000 1.025 88 K HN 0.588 nan 8.250 nan 0.000 0.500 89 T N 2.689 117.400 114.554 0.262 0.000 2.890 89 T HA 0.415 4.755 4.350 -0.015 0.000 0.295 89 T C -0.895 173.945 174.700 0.232 0.000 0.993 89 T CA -0.838 61.368 62.100 0.177 0.000 0.979 89 T CB 0.605 69.582 68.868 0.183 0.000 0.967 89 T HN 0.354 nan 8.240 nan 0.000 0.441 90 R N 2.714 123.286 120.500 0.120 0.000 2.387 90 R HA 0.488 4.819 4.340 -0.015 0.000 0.314 90 R C -1.100 175.189 176.300 -0.019 0.000 0.958 90 R CA -0.633 55.537 56.100 0.117 0.000 0.846 90 R CB 1.157 31.520 30.300 0.105 0.000 1.147 90 R HN 0.442 nan 8.270 nan 0.000 0.447 91 F N 2.496 122.445 119.950 -0.002 0.000 2.399 91 F HA 0.491 5.010 4.527 -0.013 0.000 0.334 91 F C 0.716 176.482 175.800 -0.057 0.000 1.097 91 F CA -0.582 57.424 58.000 0.009 0.000 1.076 91 F CB 1.155 40.175 39.000 0.033 0.000 1.162 91 F HN 0.249 nan 8.300 nan 0.000 0.495 92 I N 4.818 125.464 120.570 0.125 0.000 2.468 92 I HA 0.388 4.548 4.170 -0.015 0.000 0.285 92 I C -0.976 175.166 176.117 0.042 0.000 1.039 92 I CA -0.327 60.991 61.300 0.030 0.000 1.074 92 I CB 1.634 39.589 38.000 -0.075 0.000 1.228 92 I HN 0.355 nan 8.210 nan 0.000 0.436 93 I N 5.599 126.222 120.570 0.089 0.000 2.389 93 I HA 0.306 4.467 4.170 -0.015 0.000 0.288 93 I C -0.066 176.187 176.117 0.227 0.000 0.999 93 I CA -0.776 60.584 61.300 0.100 0.000 1.129 93 I CB 1.337 39.386 38.000 0.081 0.000 1.288 93 I HN 0.626 nan 8.210 nan 0.000 0.444 94 H N 3.810 123.033 119.070 0.255 0.000 2.597 94 H HA 0.745 5.292 4.556 -0.015 0.000 0.370 94 H C 0.419 176.048 175.328 0.502 0.000 1.281 94 H CA -0.460 55.818 56.048 0.384 0.000 1.422 94 H CB 0.563 30.335 29.762 0.017 0.000 1.524 94 H HN 0.588 nan 8.280 nan 0.000 0.607 95 G N -0.394 108.801 108.800 0.658 0.000 2.940 95 G HA2 0.237 4.188 3.960 -0.015 0.000 0.164 95 G HA3 0.237 4.188 3.960 -0.015 0.000 0.164 95 G C -0.956 174.187 174.900 0.406 0.000 1.326 95 G CA -0.888 44.544 45.100 0.553 0.000 1.020 95 G HN 0.582 nan 8.290 nan 0.000 0.586 96 F N 0.609 120.664 119.950 0.175 0.000 2.607 96 F HA 0.212 4.731 4.527 -0.014 0.000 0.374 96 F C 1.324 177.022 175.800 -0.170 0.000 1.104 96 F CA -0.304 57.658 58.000 -0.064 0.000 1.296 96 F CB -0.042 38.870 39.000 -0.147 0.000 1.085 96 F HN 0.298 nan 8.300 nan 0.000 0.584 97 L N 3.397 124.161 121.223 -0.765 0.000 3.781 97 L HA -0.327 4.004 4.340 -0.015 0.000 0.426 97 L C -0.349 176.309 176.870 -0.353 0.000 1.197 97 L CA 0.857 55.303 54.840 -0.658 0.000 0.907 97 L CB -1.289 40.298 42.059 -0.786 0.000 1.812 97 L HN 0.666 nan 8.230 nan 0.000 0.956 98 D N -0.167 119.990 120.400 -0.405 0.000 2.687 98 D HA 0.713 5.344 4.640 -0.015 0.000 0.264 98 D C -0.402 175.336 176.300 -0.936 0.000 1.091 98 D CA -0.288 53.447 54.000 -0.443 0.000 1.123 98 D CB 1.448 42.158 40.800 -0.149 0.000 1.407 98 D HN 0.246 nan 8.370 nan 0.000 0.591 99 K N -1.414 118.439 120.400 -0.912 0.000 2.499 99 K HA 0.805 5.116 4.320 -0.015 0.000 0.277 99 K C -0.453 175.742 176.600 -0.673 0.000 1.025 99 K CA -0.797 54.943 56.287 -0.910 0.000 0.900 99 K CB 1.472 33.674 32.500 -0.496 0.000 1.494 99 K HN 0.180 nan 8.250 nan 0.000 0.442 100 A N 0.117 122.702 122.820 -0.391 0.000 1.944 100 A HA 0.059 4.369 4.320 -0.015 0.000 0.207 100 A C 0.582 178.016 177.584 -0.250 0.000 1.265 100 A CA 0.432 52.280 52.037 -0.315 0.000 0.712 100 A CB -0.372 18.546 19.000 -0.137 0.000 0.915 100 A HN 0.785 nan 8.150 nan 0.000 0.470 101 E N 1.193 121.303 120.200 -0.151 0.000 2.384 101 E HA 0.047 4.388 4.350 -0.015 0.000 0.266 101 E C -0.809 175.761 176.600 -0.050 0.000 1.012 101 E CA 0.027 56.420 56.400 -0.012 0.000 0.901 101 E CB 0.113 29.838 29.700 0.041 0.000 0.967 101 E HN 0.358 nan 8.360 nan 0.000 0.435 102 D N 2.356 122.754 120.400 -0.003 0.000 2.702 102 D HA -0.192 4.439 4.640 -0.015 0.000 0.233 102 D C -0.652 175.601 176.300 -0.079 0.000 1.164 102 D CA 1.441 55.424 54.000 -0.028 0.000 0.638 102 D CB -1.236 39.566 40.800 0.002 0.000 1.041 102 D HN 0.455 nan 8.370 nan 0.000 0.422 103 S N -1.513 114.100 115.700 -0.146 0.000 2.843 103 S HA 0.434 4.894 4.470 -0.015 0.000 0.301 103 S C 1.285 175.746 174.600 -0.232 0.000 1.206 103 S CA -0.518 57.583 58.200 -0.166 0.000 0.875 103 S CB 0.790 63.858 63.200 -0.220 0.000 1.248 103 S HN 0.227 nan 8.310 nan 0.000 0.555 104 W N 0.521 121.668 121.300 -0.256 0.000 2.325 104 W HA 0.018 4.669 4.660 -0.016 0.000 0.299 104 W C -1.935 174.405 176.519 -0.298 0.000 1.215 104 W CA 2.131 59.275 57.345 -0.336 0.000 1.244 104 W CB -2.779 26.237 29.460 -0.740 0.000 1.140 104 W HN 0.449 nan 8.180 nan 0.000 0.523 105 P HA -0.193 nan 4.420 nan 0.000 0.214 105 P C 2.379 179.457 177.300 -0.369 0.000 1.162 105 P CA 3.532 66.204 63.100 -0.714 0.000 0.879 105 P CB -0.345 30.812 31.700 -0.905 0.000 0.786 106 S N -0.612 114.871 115.700 -0.361 0.000 2.383 106 S HA -0.239 4.222 4.470 -0.015 0.000 0.229 106 S C 1.965 176.361 174.600 -0.341 0.000 1.030 106 S CA 1.822 59.780 58.200 -0.403 0.000 1.002 106 S CB -1.629 61.403 63.200 -0.281 0.000 0.829 106 S HN 0.069 nan 8.310 nan 0.000 0.467 107 D N 1.177 121.457 120.400 -0.199 0.000 2.144 107 D HA -0.080 4.551 4.640 -0.015 0.000 0.199 107 D C 1.932 178.172 176.300 -0.101 0.000 0.984 107 D CA 1.293 55.232 54.000 -0.103 0.000 0.834 107 D CB -0.369 40.425 40.800 -0.010 0.000 0.955 107 D HN 0.459 nan 8.370 nan 0.000 0.465 108 M N -0.537 119.010 119.600 -0.090 0.000 2.159 108 M HA -0.169 4.302 4.480 -0.015 0.000 0.263 108 M C 2.016 178.184 176.300 -0.220 0.000 1.063 108 M CA 1.227 56.489 55.300 -0.063 0.000 1.110 108 M CB -0.080 32.537 32.600 0.028 0.000 1.374 108 M HN 0.211 nan 8.290 nan 0.000 0.411 109 c N 0.573 118.969 118.600 -0.340 0.000 2.432 109 c HA -0.148 4.413 4.570 -0.015 0.000 0.277 109 c C 2.444 176.000 174.090 -0.890 0.000 1.249 109 c CA 1.065 57.012 56.329 -0.636 0.000 1.725 109 c CB -1.057 41.154 42.510 -0.498 0.000 2.028 109 c HN 0.544 nan 8.230 nan 0.000 0.477 110 K N 0.888 121.060 120.400 -0.380 0.000 2.074 110 K HA -0.202 4.109 4.320 -0.015 0.000 0.209 110 K C 2.055 178.599 176.600 -0.094 0.000 1.048 110 K CA 1.550 57.791 56.287 -0.076 0.000 0.926 110 K CB -0.159 32.332 32.500 -0.016 0.000 0.713 110 K HN 0.543 nan 8.250 nan 0.000 0.444 111 K N 0.224 120.535 120.400 -0.147 0.000 2.097 111 K HA -0.033 4.278 4.320 -0.015 0.000 0.205 111 K C 2.137 178.651 176.600 -0.143 0.000 1.050 111 K CA 1.237 57.472 56.287 -0.087 0.000 0.938 111 K CB -0.043 32.430 32.500 -0.046 0.000 0.718 111 K HN 0.142 nan 8.250 nan 0.000 0.442 112 M N -0.088 119.321 119.600 -0.318 0.000 2.159 112 M HA -0.117 4.354 4.480 -0.015 0.000 0.263 112 M C 1.490 177.690 176.300 -0.166 0.000 1.063 112 M CA 1.466 56.573 55.300 -0.322 0.000 1.110 112 M CB -0.211 32.134 32.600 -0.425 0.000 1.374 112 M HN 0.031 nan 8.290 nan 0.000 0.411 113 F N 0.793 120.747 119.950 0.007 0.000 2.408 113 F HA -0.123 4.395 4.527 -0.015 0.000 0.300 113 F C 2.184 178.000 175.800 0.026 0.000 1.090 113 F CA 0.801 58.813 58.000 0.020 0.000 1.427 113 F CB -0.989 38.021 39.000 0.016 0.000 1.070 113 F HN 0.244 nan 8.300 nan 0.000 0.549 114 E N 0.054 120.349 120.200 0.158 0.000 2.152 114 E HA -0.087 4.254 4.350 -0.015 0.000 0.192 114 E C 2.136 178.799 176.600 0.105 0.000 0.983 114 E CA 1.699 58.168 56.400 0.115 0.000 0.818 114 E CB -0.128 29.620 29.700 0.080 0.000 0.758 114 E HN 0.461 nan 8.360 nan 0.000 0.467 115 V N -1.447 118.527 119.914 0.101 0.000 3.635 115 V HA 0.174 4.285 4.120 -0.015 0.000 0.266 115 V C 0.447 176.626 176.094 0.141 0.000 1.316 115 V CA 0.023 62.395 62.300 0.121 0.000 1.060 115 V CB -0.017 31.895 31.823 0.149 0.000 0.820 115 V HN 0.162 nan 8.190 nan 0.000 0.447 116 E N -0.248 120.036 120.200 0.140 0.000 2.430 116 E HA 0.688 5.028 4.350 -0.015 0.000 0.279 116 E C -0.798 175.906 176.600 0.174 0.000 1.003 116 E CA -0.597 55.894 56.400 0.152 0.000 0.801 116 E CB 1.685 31.486 29.700 0.168 0.000 1.313 116 E HN 0.130 nan 8.360 nan 0.000 0.459 117 K N 0.851 121.338 120.400 0.146 0.000 2.262 117 K HA 0.610 4.921 4.320 -0.015 0.000 0.282 117 K C -0.924 175.759 176.600 0.137 0.000 1.066 117 K CA -0.397 55.973 56.287 0.138 0.000 0.901 117 K CB 1.434 33.981 32.500 0.079 0.000 1.089 117 K HN 0.450 nan 8.250 nan 0.000 0.476 118 V N 2.241 122.269 119.914 0.190 0.000 3.048 118 V HA 0.397 4.508 4.120 -0.015 0.000 0.303 118 V C -1.624 174.560 176.094 0.151 0.000 1.214 118 V CA -1.151 61.242 62.300 0.156 0.000 0.984 118 V CB 2.476 34.400 31.823 0.167 0.000 1.054 118 V HN 0.963 nan 8.190 nan 0.000 0.430 119 N N 3.460 122.156 118.700 -0.007 0.000 2.439 119 N HA 0.241 4.972 4.740 -0.015 0.000 0.243 119 N C -0.637 174.889 175.510 0.027 0.000 1.088 119 N CA -0.014 53.001 53.050 -0.059 0.000 0.940 119 N CB 1.118 39.381 38.487 -0.373 0.000 1.180 119 N HN 0.602 nan 8.380 nan 0.000 0.505 120 c N 4.834 123.525 118.600 0.150 0.000 2.203 120 c HA 0.453 5.014 4.570 -0.015 0.000 0.325 120 c C 0.353 174.492 174.090 0.082 0.000 1.156 120 c CA -0.759 55.636 56.329 0.111 0.000 1.597 120 c CB -1.675 40.936 42.510 0.169 0.000 2.148 120 c HN 0.568 nan 8.230 nan 0.000 0.472 121 I N 5.553 126.025 120.570 -0.164 0.000 2.304 121 I HA 0.255 4.416 4.170 -0.015 0.000 0.291 121 I C 0.181 176.256 176.117 -0.069 0.000 1.018 121 I CA 0.056 61.224 61.300 -0.220 0.000 1.260 121 I CB 0.634 38.211 38.000 -0.706 0.000 1.390 121 I HN 0.504 nan 8.210 nan 0.000 0.475 122 C N 6.614 125.958 119.300 0.073 0.000 2.325 122 C HA 0.337 4.788 4.460 -0.015 0.000 0.347 122 C C 0.562 175.607 174.990 0.093 0.000 1.263 122 C CA -0.737 58.327 59.018 0.075 0.000 1.806 122 C CB 0.340 28.136 27.740 0.093 0.000 2.405 122 C HN 0.439 nan 8.230 nan 0.000 0.537 123 V N 4.571 124.569 119.914 0.140 0.000 2.372 123 V HA 0.190 4.301 4.120 -0.015 0.000 0.261 123 V C 0.263 176.393 176.094 0.060 0.000 1.055 123 V CA 0.237 62.590 62.300 0.088 0.000 0.930 123 V CB 0.575 32.503 31.823 0.175 0.000 1.031 123 V HN 0.824 nan 8.190 nan 0.000 0.479 124 D N 6.691 127.083 120.400 -0.014 0.000 2.392 124 D HA 0.205 4.836 4.640 -0.015 0.000 0.228 124 D C -0.299 176.101 176.300 0.168 0.000 1.074 124 D CA -0.536 53.522 54.000 0.096 0.000 0.838 124 D CB 1.233 41.981 40.800 -0.087 0.000 1.067 124 D HN 0.728 nan 8.370 nan 0.000 0.511 125 W N 6.934 128.298 121.300 0.107 0.000 1.513 125 W HA 0.215 4.866 4.660 -0.014 0.000 0.311 125 W C 0.885 177.488 176.519 0.139 0.000 0.821 125 W CA -0.656 56.705 57.345 0.027 0.000 2.622 125 W CB -0.797 28.611 29.460 -0.086 0.000 1.907 125 W HN 0.367 nan 8.180 nan 0.000 0.562 126 R N 0.769 121.190 120.500 -0.131 0.000 2.200 126 R HA -0.225 4.106 4.340 -0.015 0.000 0.234 126 R C 0.670 176.771 176.300 -0.333 0.000 1.127 126 R CA 1.462 57.321 56.100 -0.401 0.000 0.989 126 R CB -0.946 29.060 30.300 -0.490 0.000 0.869 126 R HN 0.277 nan 8.270 nan 0.000 0.459 127 H N 0.037 119.093 119.070 -0.023 0.000 2.415 127 H HA 0.116 4.663 4.556 -0.016 0.000 0.297 127 H C 2.045 177.491 175.328 0.196 0.000 1.048 127 H CA 1.365 57.452 56.048 0.066 0.000 1.365 127 H CB -0.120 29.689 29.762 0.078 0.000 1.421 127 H HN 0.472 nan 8.280 nan 0.000 0.533 128 G N 0.525 109.546 108.800 0.368 0.000 2.443 128 G HA2 -0.222 3.729 3.960 -0.015 0.000 0.219 128 G HA3 -0.222 3.729 3.960 -0.015 0.000 0.219 128 G C 1.895 176.960 174.900 0.274 0.000 1.131 128 G CA 1.096 46.475 45.100 0.465 0.000 0.775 128 G HN 0.493 nan 8.290 nan 0.000 0.547 129 S N -0.499 115.090 115.700 -0.185 0.000 2.496 129 S HA 0.105 4.565 4.470 -0.015 0.000 0.224 129 S C 1.412 175.876 174.600 -0.227 0.000 0.996 129 S CA -0.108 57.834 58.200 -0.431 0.000 0.927 129 S CB 0.054 62.677 63.200 -0.961 0.000 0.774 129 S HN 0.290 nan 8.310 nan 0.000 0.524 130 R N 1.600 122.030 120.500 -0.117 0.000 2.419 130 R HA 0.621 4.952 4.340 -0.015 0.000 0.305 130 R C -0.358 176.024 176.300 0.137 0.000 1.242 130 R CA 0.368 56.429 56.100 -0.065 0.000 1.105 130 R CB -0.305 29.978 30.300 -0.029 0.000 1.116 130 R HN 0.463 nan 8.270 nan 0.000 0.523 131 A N 3.224 126.126 122.820 0.136 0.000 2.438 131 A HA 0.294 4.604 4.320 -0.015 0.000 0.301 131 A C -1.391 176.363 177.584 0.283 0.000 1.101 131 A CA -0.960 51.205 52.037 0.213 0.000 0.621 131 A CB 0.582 19.563 19.000 -0.032 0.000 1.350 131 A HN 0.587 nan 8.150 nan 0.000 0.496 132 M N 0.752 120.481 119.600 0.215 0.000 2.248 132 M HA 0.221 4.692 4.480 -0.015 0.000 0.345 132 M C 0.703 177.088 176.300 0.142 0.000 1.243 132 M CA 0.299 55.724 55.300 0.209 0.000 1.090 132 M CB 0.063 32.744 32.600 0.136 0.000 1.683 132 M HN 0.820 nan 8.290 nan 0.000 0.450 133 Y N 2.855 123.105 120.300 -0.083 0.000 2.151 133 Y HA -0.269 4.272 4.550 -0.015 0.000 0.284 133 Y C 1.906 177.664 175.900 -0.236 0.000 1.166 133 Y CA 2.601 60.416 58.100 -0.476 0.000 1.163 133 Y CB -0.401 37.674 38.460 -0.642 0.000 0.974 133 Y HN 0.797 nan 8.280 nan 0.000 0.511 134 T N 0.249 114.702 114.554 -0.169 0.000 2.720 134 T HA -0.230 4.111 4.350 -0.015 0.000 0.268 134 T C 1.792 176.349 174.700 -0.239 0.000 1.037 134 T CA 1.616 63.589 62.100 -0.212 0.000 1.144 134 T CB -0.223 68.602 68.868 -0.073 0.000 0.864 134 T HN 0.304 nan 8.240 nan 0.000 0.444 135 Q N 0.457 120.138 119.800 -0.198 0.000 2.119 135 Q HA 0.096 4.427 4.340 -0.015 0.000 0.201 135 Q C 2.467 178.237 176.000 -0.383 0.000 0.972 135 Q CA 1.524 57.151 55.803 -0.293 0.000 0.847 135 Q CB -0.592 27.953 28.738 -0.322 0.000 0.903 135 Q HN 0.565 nan 8.270 nan 0.000 0.433 136 A N -0.466 122.182 122.820 -0.287 0.000 1.929 136 A HA -0.073 4.238 4.320 -0.015 0.000 0.216 136 A C 2.357 179.859 177.584 -0.137 0.000 1.176 136 A CA 1.171 53.132 52.037 -0.127 0.000 0.628 136 A CB -0.576 18.497 19.000 0.123 0.000 0.816 136 A HN 0.205 nan 8.150 nan 0.000 0.444 137 V N -0.186 119.534 119.914 -0.323 0.000 2.317 137 V HA -0.331 3.780 4.120 -0.015 0.000 0.251 137 V C 2.757 178.777 176.094 -0.123 0.000 1.065 137 V CA 2.505 64.665 62.300 -0.234 0.000 1.049 137 V CB -0.664 30.892 31.823 -0.446 0.000 0.651 137 V HN 0.631 nan 8.190 nan 0.000 0.450 138 Q N -0.226 119.466 119.800 -0.180 0.000 2.137 138 Q HA -0.071 4.260 4.340 -0.015 0.000 0.198 138 Q C 2.052 177.922 176.000 -0.216 0.000 0.960 138 Q CA 1.242 56.947 55.803 -0.163 0.000 0.847 138 Q CB -0.316 28.319 28.738 -0.172 0.000 0.915 138 Q HN 0.621 nan 8.270 nan 0.000 0.448 139 N N 0.262 118.812 118.700 -0.250 0.000 2.223 139 N HA -0.136 4.595 4.740 -0.015 0.000 0.185 139 N C 1.599 176.913 175.510 -0.328 0.000 1.016 139 N CA 1.293 54.188 53.050 -0.259 0.000 0.863 139 N CB -0.347 38.031 38.487 -0.181 0.000 0.983 139 N HN 0.566 nan 8.380 nan 0.000 0.429 140 I N -1.594 118.770 120.570 -0.342 0.000 2.756 140 I HA -0.093 4.068 4.170 -0.015 0.000 0.262 140 I C 1.941 177.896 176.117 -0.271 0.000 1.225 140 I CA 0.806 61.831 61.300 -0.459 0.000 1.472 140 I CB -0.062 37.752 38.000 -0.309 0.000 1.094 140 I HN -0.063 nan 8.210 nan 0.000 0.454 141 R N 1.425 121.807 120.500 -0.197 0.000 2.070 141 R HA -0.078 4.253 4.340 -0.015 0.000 0.233 141 R C 2.466 178.679 176.300 -0.145 0.000 1.137 141 R CA 1.816 57.836 56.100 -0.133 0.000 0.945 141 R CB -0.839 29.340 30.300 -0.202 0.000 0.845 141 R HN 0.331 nan 8.270 nan 0.000 0.430 142 V N 1.002 120.699 119.914 -0.361 0.000 2.332 142 V HA -0.218 3.892 4.120 -0.015 0.000 0.248 142 V C 2.501 178.493 176.094 -0.171 0.000 1.055 142 V CA 1.673 63.785 62.300 -0.314 0.000 1.038 142 V CB -0.405 31.186 31.823 -0.387 0.000 0.651 142 V HN 0.125 nan 8.190 nan 0.000 0.450 143 V N 0.844 120.594 119.914 -0.273 0.000 2.343 143 V HA -0.174 3.937 4.120 -0.015 0.000 0.247 143 V C 2.629 178.624 176.094 -0.166 0.000 1.051 143 V CA 2.123 64.242 62.300 -0.302 0.000 1.036 143 V CB -1.447 29.970 31.823 -0.677 0.000 0.654 143 V HN 0.610 nan 8.190 nan 0.000 0.451 144 G N -0.198 108.511 108.800 -0.151 0.000 2.446 144 G HA2 -0.242 3.709 3.960 -0.015 0.000 0.217 144 G HA3 -0.242 3.709 3.960 -0.015 0.000 0.217 144 G C 1.803 176.718 174.900 0.026 0.000 1.168 144 G CA 1.120 46.187 45.100 -0.055 0.000 0.771 144 G HN 0.608 nan 8.290 nan 0.000 0.551 145 A N 0.881 123.748 122.820 0.080 0.000 1.917 145 A HA -0.097 4.214 4.320 -0.015 0.000 0.219 145 A C 2.205 179.886 177.584 0.161 0.000 1.182 145 A CA 2.040 54.166 52.037 0.148 0.000 0.633 145 A CB -0.400 18.765 19.000 0.275 0.000 0.819 145 A HN 0.490 nan 8.150 nan 0.000 0.448 146 E N -0.947 119.341 120.200 0.147 0.000 2.107 146 E HA -0.103 4.238 4.350 -0.015 0.000 0.191 146 E C 2.100 178.906 176.600 0.343 0.000 0.982 146 E CA 1.467 58.011 56.400 0.239 0.000 0.809 146 E CB -0.362 29.472 29.700 0.224 0.000 0.756 146 E HN 0.649 nan 8.360 nan 0.000 0.459 147 T N 1.517 116.245 114.554 0.291 0.000 2.674 147 T HA -0.146 4.195 4.350 -0.015 0.000 0.265 147 T C 2.147 176.784 174.700 -0.105 0.000 1.039 147 T CA 1.303 63.462 62.100 0.098 0.000 1.150 147 T CB -0.336 68.541 68.868 0.015 0.000 0.864 147 T HN 0.236 nan 8.240 nan 0.000 0.427 148 A N 1.290 124.091 122.820 -0.031 0.000 1.892 148 A HA -0.138 4.173 4.320 -0.015 0.000 0.218 148 A C 2.040 179.624 177.584 0.001 0.000 1.188 148 A CA 1.812 53.829 52.037 -0.034 0.000 0.631 148 A CB -1.229 17.783 19.000 0.020 0.000 0.822 148 A HN 0.458 nan 8.150 nan 0.000 0.447 149 F N -0.013 119.905 119.950 -0.053 0.000 2.043 149 F HA -0.216 4.301 4.527 -0.017 0.000 0.297 149 F C 2.026 177.770 175.800 -0.093 0.000 1.121 149 F CA 2.148 60.122 58.000 -0.044 0.000 1.199 149 F CB -0.354 38.648 39.000 0.002 0.000 0.968 149 F HN 0.240 nan 8.300 nan 0.000 0.478 150 L N 0.455 121.720 121.223 0.069 0.000 2.042 150 L HA -0.203 4.128 4.340 -0.015 0.000 0.210 150 L C 2.146 178.913 176.870 -0.172 0.000 1.076 150 L CA 1.831 56.594 54.840 -0.128 0.000 0.749 150 L CB -0.781 41.000 42.059 -0.463 0.000 0.893 150 L HN 0.284 nan 8.230 nan 0.000 0.432 151 I N -0.785 119.682 120.570 -0.173 0.000 2.179 151 I HA -0.296 3.865 4.170 -0.015 0.000 0.242 151 I C 2.510 178.567 176.117 -0.100 0.000 1.088 151 I CA 1.394 62.624 61.300 -0.116 0.000 1.357 151 I CB -0.324 37.567 38.000 -0.182 0.000 1.051 151 I HN 0.386 nan 8.210 nan 0.000 0.409 152 Q N 1.106 120.814 119.800 -0.153 0.000 2.224 152 Q HA -0.104 4.227 4.340 -0.015 0.000 0.203 152 Q C 2.057 177.919 176.000 -0.231 0.000 0.970 152 Q CA 1.811 57.508 55.803 -0.177 0.000 0.865 152 Q CB -0.300 28.309 28.738 -0.215 0.000 0.922 152 Q HN 0.502 nan 8.270 nan 0.000 0.445 153 A N -0.014 122.624 122.820 -0.304 0.000 1.933 153 A HA -0.115 4.196 4.320 -0.015 0.000 0.218 153 A C 2.046 179.530 177.584 -0.167 0.000 1.175 153 A CA 1.217 53.094 52.037 -0.267 0.000 0.628 153 A CB -0.646 18.209 19.000 -0.242 0.000 0.814 153 A HN 0.445 nan 8.150 nan 0.000 0.444 154 L N 0.146 121.280 121.223 -0.149 0.000 2.046 154 L HA -0.192 4.139 4.340 -0.015 0.000 0.208 154 L C 3.078 179.959 176.870 0.018 0.000 1.077 154 L CA 1.728 56.495 54.840 -0.122 0.000 0.747 154 L CB -0.541 41.435 42.059 -0.137 0.000 0.896 154 L HN 0.648 nan 8.230 nan 0.000 0.432 155 S N -1.404 114.319 115.700 0.037 0.000 2.357 155 S HA -0.158 4.303 4.470 -0.015 0.000 0.221 155 S C 1.975 176.581 174.600 0.011 0.000 1.031 155 S CA 1.578 59.815 58.200 0.063 0.000 0.982 155 S CB -0.459 62.767 63.200 0.043 0.000 0.853 155 S HN 0.312 nan 8.310 nan 0.000 0.458 156 T N 1.311 115.842 114.554 -0.040 0.000 2.737 156 T HA -0.018 4.323 4.350 -0.015 0.000 0.265 156 T C 2.038 176.715 174.700 -0.039 0.000 1.038 156 T CA 1.733 63.802 62.100 -0.051 0.000 1.144 156 T CB -0.418 68.394 68.868 -0.094 0.000 0.866 156 T HN 0.456 nan 8.240 nan 0.000 0.434 157 Q N 0.408 120.177 119.800 -0.053 0.000 2.163 157 Q HA 0.232 4.563 4.340 -0.015 0.000 0.198 157 Q C 1.870 177.859 176.000 -0.018 0.000 0.954 157 Q CA 1.103 56.881 55.803 -0.042 0.000 0.851 157 Q CB -0.284 28.415 28.738 -0.064 0.000 0.928 157 Q HN 0.510 nan 8.270 nan 0.000 0.459 158 L N -2.078 119.141 121.223 -0.006 0.000 2.766 158 L HA 0.580 4.911 4.340 -0.015 0.000 0.242 158 L C 1.359 178.288 176.870 0.098 0.000 1.136 158 L CA 0.659 55.522 54.840 0.039 0.000 0.933 158 L CB -0.742 41.327 42.059 0.017 0.000 1.241 158 L HN 0.393 nan 8.230 nan 0.000 0.522 159 G N -1.093 107.756 108.800 0.082 0.000 2.176 159 G HA2 -0.319 3.632 3.960 -0.015 0.000 0.252 159 G HA3 -0.319 3.632 3.960 -0.015 0.000 0.252 159 G C -0.040 174.937 174.900 0.128 0.000 1.024 159 G CA 0.381 45.530 45.100 0.082 0.000 0.755 159 G HN 1.185 nan 8.290 nan 0.000 0.507 160 Y N 2.132 122.458 120.300 0.044 0.000 2.335 160 Y HA 0.478 5.018 4.550 -0.016 0.000 0.331 160 Y C 1.055 176.992 175.900 0.062 0.000 1.094 160 Y CA -0.134 58.016 58.100 0.083 0.000 1.253 160 Y CB 0.925 39.465 38.460 0.133 0.000 1.203 160 Y HN 0.501 nan 8.280 nan 0.000 0.508 161 S N 5.670 121.206 115.700 -0.273 0.000 2.545 161 S HA 0.230 4.691 4.470 -0.015 0.000 0.275 161 S C 0.824 175.390 174.600 -0.057 0.000 1.299 161 S CA -0.797 57.319 58.200 -0.139 0.000 1.048 161 S CB 0.839 63.940 63.200 -0.166 0.000 0.938 161 S HN 0.866 nan 8.310 nan 0.000 0.496 162 L N 1.649 122.894 121.223 0.038 0.000 2.291 162 L HA -0.062 4.269 4.340 -0.015 0.000 0.214 162 L C 2.492 179.411 176.870 0.082 0.000 1.120 162 L CA 1.076 55.974 54.840 0.095 0.000 0.799 162 L CB -0.772 41.329 42.059 0.069 0.000 0.925 162 L HN 0.753 nan 8.230 nan 0.000 0.446 163 E N 0.382 120.599 120.200 0.028 0.000 2.130 163 E HA -0.232 4.108 4.350 -0.015 0.000 0.196 163 E C 1.241 177.865 176.600 0.041 0.000 0.998 163 E CA 1.356 57.770 56.400 0.023 0.000 0.806 163 E CB -0.033 29.659 29.700 -0.013 0.000 0.738 163 E HN 0.414 nan 8.360 nan 0.000 0.459 164 D N -0.122 120.286 120.400 0.014 0.000 2.363 164 D HA -0.002 4.629 4.640 -0.015 0.000 0.226 164 D C -0.316 176.150 176.300 0.275 0.000 1.020 164 D CA 0.331 54.365 54.000 0.057 0.000 0.892 164 D CB 0.342 41.024 40.800 -0.197 0.000 0.900 164 D HN -0.051 nan 8.370 nan 0.000 0.531 165 V N 0.453 120.548 119.914 0.301 0.000 2.472 165 V HA 0.203 4.314 4.120 -0.015 0.000 0.290 165 V C -0.219 176.085 176.094 0.351 0.000 1.037 165 V CA -0.727 61.802 62.300 0.383 0.000 0.908 165 V CB 2.024 34.065 31.823 0.364 0.000 0.985 165 V HN 0.149 nan 8.190 nan 0.000 0.454 166 H N 3.420 122.648 119.070 0.263 0.000 2.609 166 H HA 0.690 5.236 4.556 -0.016 0.000 0.344 166 H C -1.704 173.774 175.328 0.250 0.000 1.040 166 H CA -0.714 55.460 56.048 0.209 0.000 1.216 166 H CB 2.073 31.939 29.762 0.174 0.000 1.529 166 H HN 0.457 nan 8.280 nan 0.000 0.519 167 V N 7.701 127.719 119.914 0.174 0.000 2.350 167 V HA 0.281 4.392 4.120 -0.015 0.000 0.285 167 V C 0.021 176.053 176.094 -0.103 0.000 1.014 167 V CA -0.587 61.733 62.300 0.034 0.000 0.831 167 V CB 1.105 32.927 31.823 -0.002 0.000 1.000 167 V HN 0.579 nan 8.190 nan 0.000 0.433 168 I N 4.156 124.603 120.570 -0.205 0.000 2.339 168 I HA 0.753 4.914 4.170 -0.015 0.000 0.290 168 I C 0.714 176.803 176.117 -0.046 0.000 0.994 168 I CA -0.195 60.976 61.300 -0.215 0.000 1.191 168 I CB 1.738 39.502 38.000 -0.395 0.000 1.343 168 I HN 0.695 nan 8.210 nan 0.000 0.458 169 G N 4.153 112.944 108.800 -0.015 0.000 2.524 169 G HA2 0.377 4.328 3.960 -0.015 0.000 0.310 169 G HA3 0.377 4.328 3.960 -0.015 0.000 0.310 169 G C -1.684 173.283 174.900 0.112 0.000 1.279 169 G CA -0.372 44.772 45.100 0.073 0.000 0.974 169 G HN 0.679 nan 8.290 nan 0.000 0.484 170 H N 1.516 120.670 119.070 0.139 0.000 2.481 170 H HA 0.426 4.973 4.556 -0.014 0.000 0.333 170 H C 1.199 176.604 175.328 0.128 0.000 1.066 170 H CA 0.391 56.484 56.048 0.074 0.000 1.209 170 H CB 1.624 31.422 29.762 0.060 0.000 1.445 170 H HN 1.012 nan 8.280 nan 0.000 0.488 171 S N 3.903 119.345 115.700 -0.431 0.000 4.155 171 S HA -0.387 4.073 4.470 -0.015 0.000 0.538 171 S C 1.599 176.153 174.600 -0.075 0.000 1.768 171 S CA 1.549 59.649 58.200 -0.167 0.000 4.139 171 S CB -1.257 62.022 63.200 0.132 0.000 0.908 171 S HN 0.663 nan 8.310 nan 0.000 0.461 172 L N 2.594 123.920 121.223 0.173 0.000 2.189 172 L HA -0.021 4.310 4.340 -0.015 0.000 0.214 172 L C 2.976 179.922 176.870 0.128 0.000 1.097 172 L CA 1.673 56.637 54.840 0.207 0.000 0.764 172 L CB -1.342 41.001 42.059 0.474 0.000 0.900 172 L HN 0.854 nan 8.230 nan 0.000 0.436 173 G N -0.877 108.027 108.800 0.174 0.000 2.422 173 G HA2 -0.227 3.724 3.960 -0.015 0.000 0.218 173 G HA3 -0.227 3.724 3.960 -0.015 0.000 0.218 173 G C 1.712 176.603 174.900 -0.015 0.000 1.146 173 G CA 0.717 45.902 45.100 0.141 0.000 0.769 173 G HN 0.494 nan 8.290 nan 0.000 0.547 174 A N 0.155 122.891 122.820 -0.141 0.000 1.929 174 A HA -0.005 4.306 4.320 -0.015 0.000 0.216 174 A C 2.135 179.539 177.584 -0.300 0.000 1.176 174 A CA 1.427 53.311 52.037 -0.256 0.000 0.628 174 A CB -0.537 18.228 19.000 -0.391 0.000 0.816 174 A HN 0.425 nan 8.150 nan 0.000 0.444 175 H N -0.251 118.682 119.070 -0.228 0.000 2.502 175 H HA -0.021 4.527 4.556 -0.013 0.000 0.283 175 H C 2.077 177.340 175.328 -0.109 0.000 1.015 175 H CA 1.624 57.523 56.048 -0.247 0.000 1.298 175 H CB -0.513 28.859 29.762 -0.649 0.000 1.411 175 H HN 0.463 nan 8.280 nan 0.000 0.556 176 T N 0.866 115.403 114.554 -0.028 0.000 2.737 176 T HA -0.053 4.288 4.350 -0.015 0.000 0.265 176 T C 2.409 177.074 174.700 -0.058 0.000 1.038 176 T CA 1.101 63.150 62.100 -0.085 0.000 1.144 176 T CB -0.334 68.396 68.868 -0.230 0.000 0.866 176 T HN 0.409 nan 8.240 nan 0.000 0.434 177 A N 1.814 124.601 122.820 -0.054 0.000 1.892 177 A HA 0.027 4.337 4.320 -0.015 0.000 0.218 177 A C 2.682 180.257 177.584 -0.015 0.000 1.188 177 A CA 2.061 54.072 52.037 -0.042 0.000 0.631 177 A CB -1.258 17.719 19.000 -0.037 0.000 0.822 177 A HN 0.523 nan 8.150 nan 0.000 0.447 178 A N -0.472 122.351 122.820 0.005 0.000 1.940 178 A HA -0.183 4.128 4.320 -0.015 0.000 0.219 178 A C 1.983 179.611 177.584 0.073 0.000 1.176 178 A CA 2.259 54.324 52.037 0.046 0.000 0.631 178 A CB -0.473 18.580 19.000 0.088 0.000 0.814 178 A HN 0.618 nan 8.150 nan 0.000 0.446 179 E N 0.114 120.364 120.200 0.084 0.000 2.047 179 E HA 0.001 4.342 4.350 -0.015 0.000 0.191 179 E C 2.033 178.669 176.600 0.061 0.000 0.987 179 E CA 1.521 57.986 56.400 0.108 0.000 0.799 179 E CB -0.480 29.289 29.700 0.114 0.000 0.752 179 E HN 0.441 nan 8.360 nan 0.000 0.449 180 A N 0.410 123.238 122.820 0.014 0.000 1.908 180 A HA -0.086 4.225 4.320 -0.015 0.000 0.218 180 A C 2.477 180.057 177.584 -0.008 0.000 1.181 180 A CA 1.939 53.966 52.037 -0.016 0.000 0.627 180 A CB -1.492 17.459 19.000 -0.081 0.000 0.818 180 A HN 0.433 nan 8.150 nan 0.000 0.445 181 G N -0.687 108.115 108.800 0.003 0.000 2.446 181 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.217 181 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.217 181 G C 1.748 176.670 174.900 0.037 0.000 1.168 181 G CA 1.063 46.176 45.100 0.021 0.000 0.771 181 G HN 0.565 nan 8.290 nan 0.000 0.551 182 R N 0.404 120.936 120.500 0.053 0.000 2.096 182 R HA -0.008 4.323 4.340 -0.015 0.000 0.235 182 R C 2.654 178.987 176.300 0.055 0.000 1.127 182 R CA 1.088 57.227 56.100 0.064 0.000 0.968 182 R CB -0.232 30.124 30.300 0.093 0.000 0.861 182 R HN 0.282 nan 8.270 nan 0.000 0.440 183 R N -0.036 120.494 120.500 0.050 0.000 2.148 183 R HA -0.015 4.315 4.340 -0.015 0.000 0.227 183 R C 1.556 177.869 176.300 0.021 0.000 1.103 183 R CA 0.826 56.949 56.100 0.037 0.000 0.983 183 R CB -0.001 30.322 30.300 0.039 0.000 0.874 183 R HN 0.247 nan 8.270 nan 0.000 0.451 184 L N -0.103 121.129 121.223 0.017 0.000 2.685 184 L HA 0.263 4.594 4.340 -0.015 0.000 0.233 184 L C 0.804 177.685 176.870 0.018 0.000 1.173 184 L CA -0.023 54.822 54.840 0.008 0.000 0.961 184 L CB 0.479 42.537 42.059 -0.003 0.000 1.217 184 L HN 0.317 nan 8.230 nan 0.000 0.478 185 G N 0.121 108.936 108.800 0.025 0.000 2.179 185 G HA2 -0.262 3.688 3.960 -0.015 0.000 0.257 185 G HA3 -0.262 3.688 3.960 -0.015 0.000 0.257 185 G C 0.986 175.909 174.900 0.038 0.000 1.010 185 G CA 0.328 45.446 45.100 0.029 0.000 0.736 185 G HN 0.719 nan 8.290 nan 0.000 0.513 186 G N -1.154 107.673 108.800 0.045 0.000 2.168 186 G HA2 -0.345 3.606 3.960 -0.015 0.000 0.257 186 G HA3 -0.345 3.606 3.960 -0.015 0.000 0.257 186 G C 0.950 175.889 174.900 0.064 0.000 0.997 186 G CA 1.203 46.339 45.100 0.060 0.000 0.708 186 G HN 0.957 nan 8.290 nan 0.000 0.520 187 R N -0.748 119.781 120.500 0.049 0.000 2.317 187 R HA 0.248 4.578 4.340 -0.015 0.000 0.208 187 R C 1.045 177.379 176.300 0.057 0.000 0.914 187 R CA 0.027 56.156 56.100 0.047 0.000 1.060 187 R CB 0.548 30.867 30.300 0.033 0.000 1.015 187 R HN 0.341 nan 8.270 nan 0.000 0.498 188 V N 1.040 120.991 119.914 0.063 0.000 2.599 188 V HA -0.041 4.070 4.120 -0.015 0.000 0.300 188 V C 1.809 177.966 176.094 0.105 0.000 1.034 188 V CA 0.580 62.928 62.300 0.081 0.000 1.115 188 V CB 1.201 33.065 31.823 0.069 0.000 0.934 188 V HN 0.439 nan 8.190 nan 0.000 0.485 189 G N 4.929 113.800 108.800 0.117 0.000 2.446 189 G HA2 -0.167 3.784 3.960 -0.015 0.000 0.217 189 G HA3 -0.167 3.784 3.960 -0.015 0.000 0.217 189 G C 0.776 175.770 174.900 0.157 0.000 1.168 189 G CA 0.705 45.874 45.100 0.115 0.000 0.771 189 G HN 0.628 nan 8.290 nan 0.000 0.551 190 R N -1.106 119.504 120.500 0.184 0.000 2.561 190 R HA 0.547 4.878 4.340 -0.015 0.000 0.266 190 R C -1.971 174.490 176.300 0.268 0.000 1.091 190 R CA -0.706 55.516 56.100 0.203 0.000 0.927 190 R CB 1.171 31.526 30.300 0.093 0.000 1.240 190 R HN 0.082 nan 8.270 nan 0.000 0.449 191 I N 2.561 123.229 120.570 0.165 0.000 2.509 191 I HA 0.330 4.491 4.170 -0.015 0.000 0.293 191 I C -0.527 175.648 176.117 0.097 0.000 1.020 191 I CA -0.801 60.592 61.300 0.155 0.000 1.088 191 I CB 2.643 40.679 38.000 0.059 0.000 1.267 191 I HN 0.560 nan 8.210 nan 0.000 0.430 192 T N 4.287 118.933 114.554 0.153 0.000 2.772 192 T HA 0.425 4.766 4.350 -0.015 0.000 0.288 192 T C 0.142 174.819 174.700 -0.037 0.000 0.994 192 T CA -0.585 61.564 62.100 0.082 0.000 0.951 192 T CB 1.366 70.361 68.868 0.211 0.000 0.933 192 T HN 0.762 nan 8.240 nan 0.000 0.447 193 G N 3.002 111.755 108.800 -0.078 0.000 2.329 193 G HA2 0.581 4.532 3.960 -0.015 0.000 0.309 193 G HA3 0.581 4.532 3.960 -0.015 0.000 0.309 193 G C -0.521 174.289 174.900 -0.151 0.000 1.110 193 G CA -0.586 44.424 45.100 -0.149 0.000 0.923 193 G HN 0.707 nan 8.290 nan 0.000 0.430 194 L N 2.850 123.995 121.223 -0.130 0.000 2.283 194 L HA 0.234 4.565 4.340 -0.015 0.000 0.281 194 L C 0.125 176.918 176.870 -0.129 0.000 1.033 194 L CA -0.732 54.054 54.840 -0.091 0.000 0.848 194 L CB 1.226 43.278 42.059 -0.011 0.000 1.226 194 L HN 0.645 nan 8.230 nan 0.000 0.429 195 D N 2.906 123.180 120.400 -0.210 0.000 2.886 195 D HA -0.139 4.492 4.640 -0.015 0.000 0.221 195 D C -2.280 173.903 176.300 -0.195 0.000 1.227 195 D CA 0.033 53.900 54.000 -0.222 0.000 0.746 195 D CB 0.002 40.707 40.800 -0.160 0.000 0.935 195 D HN 0.153 nan 8.370 nan 0.000 0.399 196 P HA 0.178 nan 4.420 nan 0.000 0.266 196 P C -0.525 176.697 177.300 -0.130 0.000 1.195 196 P CA -0.074 62.798 63.100 -0.380 0.000 0.768 196 P CB 0.816 32.191 31.700 -0.541 0.000 0.838 197 A N 3.209 125.998 122.820 -0.052 0.000 2.540 197 A HA 0.348 4.659 4.320 -0.015 0.000 0.239 197 A C 1.688 179.400 177.584 0.214 0.000 1.061 197 A CA 0.688 52.826 52.037 0.169 0.000 0.758 197 A CB -0.518 18.665 19.000 0.305 0.000 0.991 197 A HN 0.681 nan 8.150 nan 0.000 0.502 198 G N 2.129 110.930 108.800 0.001 0.000 2.508 198 G HA2 0.199 4.149 3.960 -0.015 0.000 0.212 198 G HA3 0.199 4.149 3.960 -0.015 0.000 0.212 198 G C -1.843 173.079 174.900 0.038 0.000 1.206 198 G CA -0.021 45.093 45.100 0.024 0.000 0.822 198 G HN 0.605 nan 8.290 nan 0.000 0.550 199 P HA 0.245 nan 4.420 nan 0.000 0.263 199 P C 0.159 177.512 177.300 0.088 0.000 1.195 199 P CA 0.075 63.129 63.100 -0.076 0.000 0.762 199 P CB 0.586 32.122 31.700 -0.273 0.000 0.799 200 C N 0.930 120.171 119.300 -0.098 0.000 5.102 200 C HA -0.187 4.264 4.460 -0.015 0.000 0.236 200 C C 1.261 175.782 174.990 -0.781 0.000 1.316 200 C CA 0.666 59.435 59.018 -0.415 0.000 1.394 200 C CB -2.964 24.447 27.740 -0.548 0.000 1.902 200 C HN 0.630 nan 8.230 nan 0.000 0.644 201 F N -0.825 119.029 119.950 -0.160 0.000 2.496 201 F HA 0.224 4.742 4.527 -0.015 0.000 0.274 201 F C 1.199 176.917 175.800 -0.138 0.000 0.924 201 F CA 0.519 58.367 58.000 -0.253 0.000 1.147 201 F CB -0.433 38.243 39.000 -0.540 0.000 0.969 201 F HN 0.189 nan 8.300 nan 0.000 0.749 202 Q N 1.605 121.475 119.800 0.116 0.000 2.286 202 Q HA 0.002 4.333 4.340 -0.015 0.000 0.290 202 Q C -0.204 175.810 176.000 0.023 0.000 1.049 202 Q CA 0.824 56.676 55.803 0.083 0.000 0.923 202 Q CB 0.295 29.079 28.738 0.077 0.000 1.183 202 Q HN 0.356 nan 8.270 nan 0.000 0.383 203 D N 0.947 121.361 120.400 0.023 0.000 2.837 203 D HA -0.171 4.460 4.640 -0.015 0.000 0.195 203 D C -0.747 175.530 176.300 -0.038 0.000 1.033 203 D CA 1.458 55.456 54.000 -0.004 0.000 1.021 203 D CB -0.276 40.520 40.800 -0.007 0.000 1.101 203 D HN 0.635 nan 8.370 nan 0.000 0.431 204 E N 0.208 120.372 120.200 -0.059 0.000 2.392 204 E HA 0.320 4.661 4.350 -0.015 0.000 0.256 204 E C -2.093 174.447 176.600 -0.099 0.000 1.145 204 E CA -1.185 55.150 56.400 -0.109 0.000 0.929 204 E CB -0.047 29.548 29.700 -0.175 0.000 0.998 204 E HN 0.131 nan 8.360 nan 0.000 0.442 205 P HA 0.020 nan 4.420 nan 0.000 0.269 205 P C 0.363 177.593 177.300 -0.116 0.000 1.215 205 P CA 0.108 63.131 63.100 -0.128 0.000 0.780 205 P CB 0.452 32.046 31.700 -0.176 0.000 0.898 206 E N 0.886 121.040 120.200 -0.076 0.000 2.331 206 E HA -0.255 4.086 4.350 -0.015 0.000 0.199 206 E C 1.465 178.035 176.600 -0.050 0.000 1.008 206 E CA 0.921 57.295 56.400 -0.043 0.000 0.843 206 E CB -0.004 29.680 29.700 -0.026 0.000 0.761 206 E HN 0.637 nan 8.360 nan 0.000 0.507 207 E N 0.911 121.040 120.200 -0.119 0.000 2.216 207 E HA -0.112 4.228 4.350 -0.015 0.000 0.192 207 E C 1.906 178.389 176.600 -0.194 0.000 0.988 207 E CA 1.136 57.452 56.400 -0.140 0.000 0.834 207 E CB 0.387 29.949 29.700 -0.230 0.000 0.772 207 E HN 0.234 nan 8.360 nan 0.000 0.479 208 V N -1.085 118.665 119.914 -0.274 0.000 3.643 208 V HA 0.269 4.380 4.120 -0.015 0.000 0.280 208 V C 0.645 176.788 176.094 0.082 0.000 1.351 208 V CA -0.095 62.055 62.300 -0.250 0.000 1.073 208 V CB -0.315 31.192 31.823 -0.526 0.000 0.863 208 V HN 0.121 nan 8.190 nan 0.000 0.436 209 R N -0.075 120.471 120.500 0.077 0.000 2.960 209 R HA 0.720 5.051 4.340 -0.015 0.000 0.249 209 R C -0.926 175.500 176.300 0.210 0.000 1.192 209 R CA -1.029 55.162 56.100 0.152 0.000 1.035 209 R CB 1.265 31.628 30.300 0.105 0.000 1.234 209 R HN 0.116 nan 8.270 nan 0.000 0.493 210 L N 2.545 123.978 121.223 0.349 0.000 2.360 210 L HA 0.275 4.606 4.340 -0.015 0.000 0.276 210 L C -1.020 175.898 176.870 0.080 0.000 1.121 210 L CA 0.573 55.503 54.840 0.150 0.000 0.845 210 L CB 0.479 42.549 42.059 0.018 0.000 1.143 210 L HN 0.845 nan 8.230 nan 0.000 0.452 211 D N 3.826 124.246 120.400 0.034 0.000 2.596 211 D HA 0.334 4.965 4.640 -0.015 0.000 0.234 211 D C -2.662 173.608 176.300 -0.050 0.000 1.181 211 D CA -1.688 52.309 54.000 -0.006 0.000 0.856 211 D CB 1.597 42.397 40.800 0.001 0.000 1.498 211 D HN 0.178 nan 8.370 nan 0.000 0.446 212 P HA -0.165 nan 4.420 nan 0.000 0.219 212 P C 1.390 178.621 177.300 -0.115 0.000 1.144 212 P CA 1.743 64.655 63.100 -0.314 0.000 0.806 212 P CB 0.054 31.452 31.700 -0.503 0.000 0.771 213 S N -2.278 113.406 115.700 -0.027 0.000 2.562 213 S HA -0.038 4.423 4.470 -0.015 0.000 0.221 213 S C 1.419 176.058 174.600 0.065 0.000 0.975 213 S CA 0.433 58.660 58.200 0.044 0.000 0.918 213 S CB -0.767 62.452 63.200 0.031 0.000 0.772 213 S HN 0.058 nan 8.310 nan 0.000 0.531 214 D N 2.021 122.454 120.400 0.054 0.000 2.317 214 D HA 0.340 4.971 4.640 -0.015 0.000 0.211 214 D C 0.824 177.169 176.300 0.074 0.000 0.966 214 D CA 0.934 54.969 54.000 0.059 0.000 0.876 214 D CB 0.270 41.098 40.800 0.047 0.000 0.927 214 D HN 0.615 nan 8.370 nan 0.000 0.519 215 A N -0.804 122.081 122.820 0.109 0.000 2.593 215 A HA 0.432 4.742 4.320 -0.015 0.000 0.290 215 A C 1.023 178.720 177.584 0.188 0.000 1.126 215 A CA -0.542 51.573 52.037 0.130 0.000 0.695 215 A CB 0.819 19.894 19.000 0.124 0.000 1.290 215 A HN -0.145 nan 8.150 nan 0.000 0.414 216 V N -0.493 119.514 119.914 0.154 0.000 2.332 216 V HA -0.066 4.045 4.120 -0.015 0.000 0.248 216 V C 0.669 176.840 176.094 0.129 0.000 1.055 216 V CA 2.343 64.720 62.300 0.129 0.000 1.038 216 V CB -0.738 31.134 31.823 0.083 0.000 0.651 216 V HN 0.708 nan 8.190 nan 0.000 0.450 217 F N -0.074 119.877 119.950 0.001 0.000 2.539 217 F HA 0.668 5.186 4.527 -0.015 0.000 0.318 217 F C -0.820 175.102 175.800 0.204 0.000 1.135 217 F CA -1.418 56.572 58.000 -0.016 0.000 0.915 217 F CB 1.663 40.627 39.000 -0.061 0.000 1.176 217 F HN -0.273 nan 8.300 nan 0.000 0.440 218 V N 6.231 126.118 119.914 -0.045 0.000 2.444 218 V HA 0.372 4.483 4.120 -0.015 0.000 0.294 218 V C -1.115 174.683 176.094 -0.493 0.000 1.022 218 V CA -0.711 61.455 62.300 -0.223 0.000 0.850 218 V CB 1.622 33.427 31.823 -0.029 0.000 0.992 218 V HN 0.704 nan 8.190 nan 0.000 0.426 219 D N 4.586 124.680 120.400 -0.510 0.000 2.505 219 D HA 0.568 5.199 4.640 -0.015 0.000 0.249 219 D C -0.919 175.360 176.300 -0.034 0.000 1.082 219 D CA -0.446 53.415 54.000 -0.232 0.000 0.839 219 D CB 2.421 43.127 40.800 -0.155 0.000 1.317 219 D HN 0.236 nan 8.370 nan 0.000 0.497 220 V N 2.029 121.974 119.914 0.053 0.000 2.555 220 V HA 0.457 4.567 4.120 -0.015 0.000 0.302 220 V C 0.207 176.359 176.094 0.097 0.000 1.038 220 V CA -0.882 61.413 62.300 -0.008 0.000 0.887 220 V CB 1.717 33.490 31.823 -0.083 0.000 0.991 220 V HN 0.523 nan 8.190 nan 0.000 0.434 221 I N 3.923 124.471 120.570 -0.037 0.000 2.390 221 I HA 0.395 4.556 4.170 -0.015 0.000 0.283 221 I C -0.250 175.776 176.117 -0.153 0.000 1.016 221 I CA -0.356 60.933 61.300 -0.018 0.000 1.151 221 I CB 0.754 38.738 38.000 -0.025 0.000 1.293 221 I HN 0.604 nan 8.210 nan 0.000 0.458 222 H N 5.083 123.986 119.070 -0.277 0.000 2.604 222 H HA 0.244 4.790 4.556 -0.016 0.000 0.306 222 H C 0.530 175.797 175.328 -0.102 0.000 1.075 222 H CA -0.075 55.811 56.048 -0.270 0.000 1.357 222 H CB 1.569 30.955 29.762 -0.627 0.000 1.426 222 H HN 0.695 nan 8.280 nan 0.000 0.470 223 T N -1.327 113.253 114.554 0.044 0.000 2.993 223 T HA -0.038 4.302 4.350 -0.015 0.000 0.260 223 T C 0.587 175.332 174.700 0.074 0.000 0.939 223 T CA -0.178 61.957 62.100 0.057 0.000 0.886 223 T CB 0.346 69.194 68.868 -0.033 0.000 1.209 223 T HN 0.363 nan 8.240 nan 0.000 0.518 224 D N 2.602 123.072 120.400 0.117 0.000 2.895 224 D HA 0.281 4.911 4.640 -0.015 0.000 0.350 224 D C 0.079 176.478 176.300 0.165 0.000 1.389 224 D CA -0.288 53.803 54.000 0.151 0.000 0.812 224 D CB 0.522 41.459 40.800 0.229 0.000 1.164 224 D HN 0.482 nan 8.370 nan 0.000 0.455 225 S N -0.501 115.306 115.700 0.178 0.000 2.579 225 S HA 0.554 5.015 4.470 -0.015 0.000 0.275 225 S C 0.256 174.944 174.600 0.147 0.000 1.345 225 S CA -0.531 57.790 58.200 0.201 0.000 1.031 225 S CB 1.624 65.014 63.200 0.316 0.000 0.892 225 S HN 0.142 nan 8.310 nan 0.000 0.529 226 S N 1.815 117.589 115.700 0.125 0.000 2.543 226 S HA 0.616 5.077 4.470 -0.015 0.000 0.274 226 S C -3.137 171.503 174.600 0.067 0.000 1.149 226 S CA -1.171 57.077 58.200 0.081 0.000 0.866 226 S CB 1.424 64.657 63.200 0.056 0.000 1.111 226 S HN 0.636 nan 8.310 nan 0.000 0.457 227 P HA 0.397 nan 4.420 nan 0.000 0.286 227 P C 0.844 178.153 177.300 0.016 0.000 1.293 227 P CA -0.446 62.676 63.100 0.037 0.000 0.770 227 P CB 0.401 32.118 31.700 0.029 0.000 1.206 228 I N -0.962 119.612 120.570 0.007 0.000 2.163 228 I HA -0.110 4.051 4.170 -0.015 0.000 0.240 228 I C 0.894 177.005 176.117 -0.009 0.000 1.081 228 I CA 1.701 62.995 61.300 -0.010 0.000 1.353 228 I CB -0.261 37.730 38.000 -0.014 0.000 1.054 228 I HN 0.015 nan 8.210 nan 0.000 0.407 229 V N 2.100 122.013 119.914 -0.001 0.000 2.577 229 V HA 0.386 4.497 4.120 -0.015 0.000 0.303 229 V C -2.255 173.843 176.094 0.007 0.000 1.042 229 V CA -1.373 60.928 62.300 0.001 0.000 0.872 229 V CB 1.370 33.192 31.823 -0.001 0.000 0.998 229 V HN 0.110 nan 8.190 nan 0.000 0.423 230 P HA 0.299 nan 4.420 nan 0.000 0.281 230 P C -0.390 176.916 177.300 0.011 0.000 1.249 230 P CA -0.369 62.737 63.100 0.010 0.000 0.810 230 P CB 1.349 33.056 31.700 0.013 0.000 1.008 231 S N 1.365 117.069 115.700 0.008 0.000 2.414 231 S HA 0.191 4.652 4.470 -0.015 0.000 0.290 231 S C 0.780 175.393 174.600 0.021 0.000 1.160 231 S CA -0.550 57.653 58.200 0.006 0.000 1.069 231 S CB -1.006 62.192 63.200 -0.004 0.000 1.012 231 S HN 0.351 nan 8.310 nan 0.000 0.510 232 L N 4.892 126.133 121.223 0.029 0.000 2.808 232 L HA 0.490 4.821 4.340 -0.015 0.000 0.246 232 L C 0.997 177.898 176.870 0.053 0.000 1.153 232 L CA -0.159 54.704 54.840 0.039 0.000 0.956 232 L CB 0.098 42.181 42.059 0.041 0.000 1.270 232 L HN 0.784 nan 8.230 nan 0.000 0.528 233 G N -1.708 107.129 108.800 0.061 0.000 2.316 233 G HA2 0.097 4.048 3.960 -0.015 0.000 0.296 233 G HA3 0.097 4.048 3.960 -0.015 0.000 0.296 233 G C -1.048 173.915 174.900 0.106 0.000 1.399 233 G CA -0.603 44.554 45.100 0.094 0.000 0.833 233 G HN -0.221 nan 8.290 nan 0.000 0.565 234 F N 0.832 120.749 119.950 -0.055 0.000 2.746 234 F HA 0.425 4.944 4.527 -0.013 0.000 0.297 234 F C 1.547 177.340 175.800 -0.013 0.000 1.113 234 F CA 0.794 58.716 58.000 -0.130 0.000 1.367 234 F CB 0.530 39.268 39.000 -0.437 0.000 1.111 234 F HN 0.679 nan 8.300 nan 0.000 0.590 235 G N 0.520 109.431 108.800 0.186 0.000 2.477 235 G HA2 0.432 4.383 3.960 -0.015 0.000 0.304 235 G HA3 0.432 4.383 3.960 -0.015 0.000 0.304 235 G C -0.546 174.421 174.900 0.111 0.000 1.175 235 G CA -0.756 44.443 45.100 0.165 0.000 0.907 235 G HN -0.012 nan 8.290 nan 0.000 0.509 236 M N 1.222 120.883 119.600 0.102 0.000 2.217 236 M HA 0.121 4.592 4.480 -0.015 0.000 0.354 236 M C 1.581 178.066 176.300 0.308 0.000 1.225 236 M CA -0.344 55.053 55.300 0.162 0.000 1.137 236 M CB 1.648 34.339 32.600 0.152 0.000 1.576 236 M HN 0.651 nan 8.290 nan 0.000 0.461 237 S N 0.892 116.751 115.700 0.265 0.000 2.470 237 S HA -0.066 4.394 4.470 -0.015 0.000 0.225 237 S C 0.793 175.581 174.600 0.313 0.000 1.006 237 S CA 0.018 58.407 58.200 0.315 0.000 0.934 237 S CB -0.118 63.192 63.200 0.183 0.000 0.778 237 S HN 0.794 nan 8.310 nan 0.000 0.517 238 Q N 2.441 122.392 119.800 0.252 0.000 2.274 238 Q HA 0.058 4.389 4.340 -0.015 0.000 0.280 238 Q C -0.748 175.420 176.000 0.280 0.000 1.047 238 Q CA 0.123 56.051 55.803 0.208 0.000 0.907 238 Q CB 0.415 29.245 28.738 0.153 0.000 1.171 238 Q HN 0.358 nan 8.270 nan 0.000 0.381 239 K N 3.544 124.064 120.400 0.200 0.000 2.383 239 K HA 0.092 4.403 4.320 -0.015 0.000 0.286 239 K C 0.155 176.831 176.600 0.128 0.000 1.051 239 K CA -0.057 56.333 56.287 0.172 0.000 0.974 239 K CB 0.733 33.304 32.500 0.118 0.000 0.968 239 K HN 0.562 nan 8.250 nan 0.000 0.475 240 V N -0.873 119.118 119.914 0.129 0.000 3.261 240 V HA 0.336 4.447 4.120 -0.015 0.000 0.330 240 V C 0.325 176.413 176.094 -0.010 0.000 1.461 240 V CA -0.345 61.989 62.300 0.056 0.000 1.127 240 V CB 0.626 32.491 31.823 0.069 0.000 1.044 240 V HN 0.714 nan 8.190 nan 0.000 0.499 241 G N -1.289 107.502 108.800 -0.016 0.000 2.816 241 G HA2 0.492 4.442 3.960 -0.015 0.000 0.288 241 G HA3 0.492 4.442 3.960 -0.015 0.000 0.288 241 G C 0.029 174.874 174.900 -0.092 0.000 1.334 241 G CA -0.310 44.745 45.100 -0.076 0.000 0.978 241 G HN 0.134 nan 8.290 nan 0.000 0.493 242 H N -1.163 117.915 119.070 0.012 0.000 2.357 242 H HA 0.018 4.565 4.556 -0.014 0.000 0.301 242 H C 0.078 175.489 175.328 0.139 0.000 1.082 242 H CA 1.009 57.122 56.048 0.108 0.000 1.342 242 H CB 0.228 30.118 29.762 0.213 0.000 1.389 242 H HN -0.065 nan 8.280 nan 0.000 0.511 243 L N 1.935 123.274 121.223 0.193 0.000 2.349 243 L HA 0.230 4.561 4.340 -0.015 0.000 0.278 243 L C -0.370 176.476 176.870 -0.040 0.000 0.996 243 L CA -0.414 54.485 54.840 0.097 0.000 0.825 243 L CB 1.967 44.083 42.059 0.094 0.000 1.243 243 L HN -0.017 nan 8.230 nan 0.000 0.412 244 D N 4.223 124.572 120.400 -0.086 0.000 2.414 244 D HA 0.310 4.941 4.640 -0.015 0.000 0.232 244 D C -0.787 175.344 176.300 -0.282 0.000 1.070 244 D CA -0.147 53.784 54.000 -0.116 0.000 0.839 244 D CB 1.211 41.974 40.800 -0.062 0.000 1.079 244 D HN 0.142 nan 8.370 nan 0.000 0.521 245 F N 1.401 121.272 119.950 -0.131 0.000 2.394 245 F HA 0.330 4.848 4.527 -0.015 0.000 0.340 245 F C 0.460 175.986 175.800 -0.457 0.000 1.105 245 F CA -0.672 57.227 58.000 -0.169 0.000 1.124 245 F CB 0.792 39.718 39.000 -0.123 0.000 1.145 245 F HN 0.230 nan 8.300 nan 0.000 0.505 246 F N 4.211 124.032 119.950 -0.215 0.000 2.449 246 F HA 0.317 4.834 4.527 -0.017 0.000 0.344 246 F C -2.270 173.451 175.800 -0.132 0.000 1.180 246 F CA -2.626 55.211 58.000 -0.270 0.000 1.209 246 F CB 0.258 38.866 39.000 -0.653 0.000 1.440 246 F HN 0.162 nan 8.300 nan 0.000 0.526 247 P HA 0.016 nan 4.420 nan 0.000 0.267 247 P C 0.055 177.381 177.300 0.043 0.000 1.205 247 P CA 0.422 63.533 63.100 0.019 0.000 0.765 247 P CB 0.653 32.270 31.700 -0.140 0.000 0.828 248 N N 2.228 120.971 118.700 0.071 0.000 2.778 248 N HA -0.230 4.501 4.740 -0.015 0.000 0.249 248 N C 1.025 176.244 175.510 -0.484 0.000 1.069 248 N CA 1.801 54.861 53.050 0.016 0.000 0.831 248 N CB -1.822 36.716 38.487 0.084 0.000 1.142 248 N HN 0.846 nan 8.380 nan 0.000 0.573 249 G N -1.627 106.841 108.800 -0.555 0.000 2.213 249 G HA2 -0.044 3.907 3.960 -0.015 0.000 0.226 249 G HA3 -0.044 3.907 3.960 -0.015 0.000 0.226 249 G C 1.028 175.926 174.900 -0.003 0.000 0.992 249 G CA 0.950 45.668 45.100 -0.637 0.000 0.632 249 G HN 1.516 nan 8.290 nan 0.000 0.511 250 G N -0.444 108.408 108.800 0.087 0.000 2.205 250 G HA2 -0.316 3.635 3.960 -0.015 0.000 0.261 250 G HA3 -0.316 3.635 3.960 -0.015 0.000 0.261 250 G C 1.050 176.052 174.900 0.170 0.000 0.980 250 G CA 1.630 46.870 45.100 0.232 0.000 0.632 250 G HN 0.976 nan 8.290 nan 0.000 0.533 251 K N 0.228 120.681 120.400 0.089 0.000 2.240 251 K HA 0.228 4.539 4.320 -0.015 0.000 0.202 251 K C 0.642 177.278 176.600 0.060 0.000 1.053 251 K CA 1.061 57.397 56.287 0.081 0.000 0.973 251 K CB 0.363 32.899 32.500 0.061 0.000 0.924 251 K HN 0.642 nan 8.250 nan 0.000 0.477 252 E N 1.400 121.624 120.200 0.041 0.000 2.281 252 E HA 0.271 4.612 4.350 -0.015 0.000 0.266 252 E C -0.841 175.790 176.600 0.052 0.000 0.893 252 E CA -0.554 55.872 56.400 0.043 0.000 0.798 252 E CB 1.348 31.074 29.700 0.044 0.000 1.245 252 E HN -0.136 nan 8.360 nan 0.000 0.410 253 M N 2.909 122.543 119.600 0.056 0.000 2.249 253 M HA 0.350 4.821 4.480 -0.015 0.000 0.351 253 M C -2.293 174.068 176.300 0.101 0.000 1.180 253 M CA -2.772 52.584 55.300 0.094 0.000 1.127 253 M CB 0.162 32.810 32.600 0.080 0.000 1.546 253 M HN 0.363 nan 8.290 nan 0.000 0.461 254 P HA 0.266 nan 4.420 nan 0.000 0.271 254 P C 0.697 178.091 177.300 0.156 0.000 1.220 254 P CA 0.533 63.722 63.100 0.147 0.000 0.768 254 P CB 0.897 32.704 31.700 0.178 0.000 0.848 255 G N 1.508 110.382 108.800 0.124 0.000 2.380 255 G HA2 -0.171 3.780 3.960 -0.015 0.000 0.197 255 G HA3 -0.171 3.780 3.960 -0.015 0.000 0.197 255 G C 0.108 175.051 174.900 0.072 0.000 1.001 255 G CA -0.043 45.132 45.100 0.124 0.000 0.668 255 G HN 0.651 nan 8.290 nan 0.000 0.483 274 I N 2.365 122.940 120.570 0.009 0.000 2.826 274 I HA 0.286 4.447 4.170 -0.015 0.000 0.295 274 I C 1.689 177.749 176.117 -0.095 0.000 1.213 274 I CA 1.989 63.296 61.300 0.011 0.000 1.436 274 I CB 0.397 38.412 38.000 0.024 0.000 1.348 274 I HN 0.668 nan 8.210 nan 0.000 0.570 275 G N 4.281 112.964 108.800 -0.196 0.000 2.143 275 G HA2 -0.248 3.703 3.960 -0.015 0.000 0.249 275 G HA3 -0.248 3.703 3.960 -0.015 0.000 0.249 275 G C 1.024 175.470 174.900 -0.756 0.000 0.981 275 G CA 0.281 44.966 45.100 -0.692 0.000 0.665 275 G HN 1.036 nan 8.290 nan 0.000 0.528 276 G N 0.987 109.561 108.800 -0.377 0.000 2.507 276 G HA2 -0.051 3.900 3.960 -0.015 0.000 0.221 276 G HA3 -0.051 3.900 3.960 -0.015 0.000 0.221 276 G C 1.489 176.106 174.900 -0.472 0.000 1.119 276 G CA 1.662 46.618 45.100 -0.240 0.000 0.751 276 G HN 1.276 nan 8.290 nan 0.000 0.574 277 F N 0.966 120.470 119.950 -0.743 0.000 2.546 277 F HA 0.160 4.678 4.527 -0.015 0.000 0.298 277 F C 1.807 177.440 175.800 -0.279 0.000 1.120 277 F CA 0.668 58.013 58.000 -1.092 0.000 1.456 277 F CB -0.521 37.710 39.000 -1.281 0.000 1.088 277 F HN 0.063 nan 8.300 nan 0.000 0.572 278 V N -2.360 117.228 119.914 -0.543 0.000 3.483 278 V HA 0.195 4.305 4.120 -0.015 0.000 0.301 278 V C 1.010 177.024 176.094 -0.134 0.000 1.389 278 V CA -0.184 61.991 62.300 -0.207 0.000 1.101 278 V CB -1.187 30.480 31.823 -0.260 0.000 0.971 278 V HN 0.330 nan 8.190 nan 0.000 0.434 279 S N 0.151 115.765 115.700 -0.143 0.000 2.573 279 S HA -0.087 4.374 4.470 -0.015 0.000 0.297 279 S C 1.580 176.154 174.600 -0.044 0.000 1.280 279 S CA 0.531 58.687 58.200 -0.073 0.000 1.061 279 S CB 0.714 63.890 63.200 -0.041 0.000 0.812 279 S HN 0.702 nan 8.310 nan 0.000 0.500 280 c N 5.645 124.204 118.600 -0.069 0.000 2.401 280 c HA -0.128 4.433 4.570 -0.015 0.000 0.276 280 c C 2.450 176.445 174.090 -0.158 0.000 1.233 280 c CA 1.659 57.921 56.329 -0.112 0.000 1.753 280 c CB -1.844 40.618 42.510 -0.080 0.000 2.029 280 c HN 0.978 nan 8.230 nan 0.000 0.478 281 N N -0.124 118.526 118.700 -0.084 0.000 2.120 281 N HA -0.162 4.569 4.740 -0.015 0.000 0.188 281 N C 1.556 177.013 175.510 -0.088 0.000 1.024 281 N CA 2.005 55.007 53.050 -0.080 0.000 0.852 281 N CB -0.978 37.510 38.487 0.001 0.000 1.003 281 N HN 0.794 nan 8.380 nan 0.000 0.424 282 H N 0.969 119.974 119.070 -0.108 0.000 2.353 282 H HA 0.089 4.636 4.556 -0.016 0.000 0.300 282 H C 1.861 177.109 175.328 -0.132 0.000 1.090 282 H CA 1.295 57.312 56.048 -0.052 0.000 1.327 282 H CB -0.188 29.587 29.762 0.021 0.000 1.383 282 H HN 0.114 nan 8.280 nan 0.000 0.508 283 L N -0.557 120.442 121.223 -0.372 0.000 2.492 283 L HA 0.064 4.395 4.340 -0.015 0.000 0.223 283 L C 2.445 178.489 176.870 -1.376 0.000 1.132 283 L CA 0.496 54.786 54.840 -0.917 0.000 0.850 283 L CB -0.210 41.456 42.059 -0.655 0.000 0.966 283 L HN 0.143 nan 8.230 nan 0.000 0.454 284 R N 0.783 120.729 120.500 -0.923 0.000 2.189 284 R HA -0.131 4.200 4.340 -0.015 0.000 0.223 284 R C 2.611 178.166 176.300 -1.241 0.000 1.092 284 R CA 1.305 56.715 56.100 -1.150 0.000 0.989 284 R CB -0.062 29.637 30.300 -1.003 0.000 0.876 284 R HN 0.470 nan 8.270 nan 0.000 0.457 285 S N 0.288 115.500 115.700 -0.814 0.000 2.359 285 S HA -0.237 4.224 4.470 -0.015 0.000 0.224 285 S C 1.817 176.151 174.600 -0.444 0.000 1.035 285 S CA 1.510 59.423 58.200 -0.478 0.000 1.018 285 S CB -0.850 62.187 63.200 -0.272 0.000 0.876 285 S HN 0.591 nan 8.310 nan 0.000 0.448 286 F N 1.218 120.812 119.950 -0.594 0.000 2.710 286 F HA 0.453 4.970 4.527 -0.016 0.000 0.298 286 F C 1.898 177.470 175.800 -0.381 0.000 1.137 286 F CA 0.010 57.660 58.000 -0.583 0.000 1.444 286 F CB -0.356 37.914 39.000 -1.215 0.000 1.111 286 F HN 0.117 nan 8.300 nan 0.000 0.580 287 E N 0.190 120.028 120.200 -0.604 0.000 2.051 287 E HA -0.124 4.217 4.350 -0.015 0.000 0.189 287 E C 1.777 178.287 176.600 -0.151 0.000 0.979 287 E CA 1.121 57.323 56.400 -0.330 0.000 0.803 287 E CB -0.287 29.030 29.700 -0.638 0.000 0.761 287 E HN 0.408 nan 8.360 nan 0.000 0.451 288 Y N -0.308 119.773 120.300 -0.365 0.000 2.145 288 Y HA -0.261 4.279 4.550 -0.016 0.000 0.286 288 Y C 2.206 177.806 175.900 -0.499 0.000 1.145 288 Y CA 1.100 58.886 58.100 -0.522 0.000 1.148 288 Y CB -1.173 36.895 38.460 -0.653 0.000 0.981 288 Y HN 0.186 nan 8.280 nan 0.000 0.507 289 Y N 0.042 120.216 120.300 -0.209 0.000 2.128 289 Y HA -0.288 4.253 4.550 -0.015 0.000 0.284 289 Y C 2.781 178.660 175.900 -0.035 0.000 1.154 289 Y CA 1.955 59.972 58.100 -0.138 0.000 1.149 289 Y CB -0.390 38.033 38.460 -0.061 0.000 0.976 289 Y HN 0.016 nan 8.280 nan 0.000 0.505 290 S N -0.894 114.970 115.700 0.273 0.000 2.365 290 S HA -0.272 4.189 4.470 -0.015 0.000 0.225 290 S C 2.235 176.923 174.600 0.147 0.000 1.039 290 S CA 1.516 59.852 58.200 0.227 0.000 1.033 290 S CB -0.726 62.615 63.200 0.234 0.000 0.887 290 S HN 0.575 nan 8.310 nan 0.000 0.447 291 S N 0.506 116.320 115.700 0.190 0.000 2.399 291 S HA -0.091 4.370 4.470 -0.015 0.000 0.231 291 S C 2.073 176.835 174.600 0.270 0.000 1.022 291 S CA 1.535 59.902 58.200 0.278 0.000 0.983 291 S CB -0.501 63.006 63.200 0.512 0.000 0.803 291 S HN 0.519 nan 8.310 nan 0.000 0.480 292 S N 0.377 116.136 115.700 0.098 0.000 2.383 292 S HA -0.089 4.372 4.470 -0.015 0.000 0.229 292 S C 1.793 176.485 174.600 0.153 0.000 1.030 292 S CA 1.510 59.757 58.200 0.079 0.000 1.002 292 S CB -0.550 62.458 63.200 -0.319 0.000 0.829 292 S HN 0.413 nan 8.310 nan 0.000 0.467 293 V N 1.679 121.595 119.914 0.004 0.000 2.392 293 V HA -0.152 3.959 4.120 -0.015 0.000 0.249 293 V C 2.176 178.363 176.094 0.155 0.000 1.059 293 V CA 1.937 64.212 62.300 -0.042 0.000 1.051 293 V CB -0.593 31.106 31.823 -0.207 0.000 0.658 293 V HN 0.533 nan 8.190 nan 0.000 0.455 294 L N -0.899 120.413 121.223 0.148 0.000 2.556 294 L HA 0.236 4.567 4.340 -0.015 0.000 0.226 294 L C 0.432 177.394 176.870 0.154 0.000 1.089 294 L CA 0.373 55.297 54.840 0.140 0.000 0.864 294 L CB -0.040 42.086 42.059 0.110 0.000 1.067 294 L HN 0.351 nan 8.230 nan 0.000 0.477 295 N N 0.629 119.447 118.700 0.197 0.000 2.804 295 N HA 0.195 4.926 4.740 -0.015 0.000 0.251 295 N C -2.131 173.473 175.510 0.157 0.000 1.250 295 N CA -1.018 52.144 53.050 0.187 0.000 0.820 295 N CB 1.595 40.214 38.487 0.220 0.000 1.156 295 N HN -0.136 nan 8.380 nan 0.000 0.512 296 P HA -0.164 nan 4.420 nan 0.000 0.216 296 P C 0.587 177.865 177.300 -0.037 0.000 1.153 296 P CA 1.532 64.545 63.100 -0.145 0.000 0.858 296 P CB 0.209 31.546 31.700 -0.604 0.000 0.789 297 D N -2.257 118.124 120.400 -0.030 0.000 2.559 297 D HA 0.104 4.735 4.640 -0.015 0.000 0.234 297 D C 1.447 177.474 176.300 -0.457 0.000 1.226 297 D CA -0.117 53.815 54.000 -0.113 0.000 0.830 297 D CB -0.597 40.201 40.800 -0.003 0.000 1.028 297 D HN 0.069 nan 8.370 nan 0.000 0.492 298 G N 0.134 108.650 108.800 -0.473 0.000 2.484 298 G HA2 -0.073 3.878 3.960 -0.015 0.000 0.218 298 G HA3 -0.073 3.878 3.960 -0.015 0.000 0.218 298 G C 0.290 174.417 174.900 -1.290 0.000 1.130 298 G CA 0.178 44.599 45.100 -1.132 0.000 0.784 298 G HN 0.248 nan 8.290 nan 0.000 0.543 299 F N 0.586 120.252 119.950 -0.473 0.000 2.577 299 F HA 0.456 4.974 4.527 -0.015 0.000 0.342 299 F C 0.006 175.577 175.800 -0.381 0.000 1.479 299 F CA -1.159 56.603 58.000 -0.397 0.000 1.110 299 F CB 0.270 39.043 39.000 -0.378 0.000 1.306 299 F HN -0.223 nan 8.300 nan 0.000 0.554 300 L N 1.430 122.482 121.223 -0.285 0.000 2.455 300 L HA 0.399 4.730 4.340 -0.015 0.000 0.272 300 L C 1.036 177.761 176.870 -0.243 0.000 1.174 300 L CA -0.107 54.547 54.840 -0.309 0.000 0.869 300 L CB 0.340 42.150 42.059 -0.415 0.000 1.130 300 L HN 0.502 nan 8.230 nan 0.000 0.474 301 G N 2.502 111.189 108.800 -0.188 0.000 2.332 301 G HA2 0.482 4.433 3.960 -0.015 0.000 0.310 301 G HA3 0.482 4.433 3.960 -0.015 0.000 0.310 301 G C -1.229 173.681 174.900 0.017 0.000 1.123 301 G CA -0.302 44.838 45.100 0.067 0.000 0.873 301 G HN 0.346 nan 8.290 nan 0.000 0.460 302 Y N 2.223 122.738 120.300 0.359 0.000 2.330 302 Y HA 0.360 4.900 4.550 -0.015 0.000 0.336 302 Y C -1.917 174.258 175.900 0.458 0.000 1.036 302 Y CA -2.662 55.691 58.100 0.421 0.000 1.125 302 Y CB 1.828 40.593 38.460 0.509 0.000 1.194 302 Y HN 0.344 nan 8.280 nan 0.000 0.469 303 P HA 0.121 nan 4.420 nan 0.000 0.267 303 P C -0.641 176.744 177.300 0.143 0.000 1.209 303 P CA 0.119 63.243 63.100 0.040 0.000 0.763 303 P CB 0.523 32.261 31.700 0.062 0.000 0.816 304 c N 2.637 121.293 118.600 0.093 0.000 3.284 304 c HA 0.552 5.113 4.570 -0.015 0.000 0.338 304 c C 1.373 175.573 174.090 0.184 0.000 1.237 304 c CA 0.027 56.479 56.329 0.204 0.000 1.276 304 c CB 1.105 43.837 42.510 0.370 0.000 1.601 304 c HN 0.606 nan 8.230 nan 0.000 0.494 305 A N 1.616 124.476 122.820 0.067 0.000 2.030 305 A HA 0.460 4.771 4.320 -0.015 0.000 0.215 305 A C 0.791 178.363 177.584 -0.019 0.000 1.164 305 A CA 1.345 53.403 52.037 0.035 0.000 0.697 305 A CB -0.161 18.832 19.000 -0.012 0.000 0.827 305 A HN 1.663 nan 8.150 nan 0.000 0.457 306 S N -3.877 111.657 115.700 -0.278 0.000 2.671 306 S HA 0.476 4.937 4.470 -0.015 0.000 0.277 306 S C 0.198 174.056 174.600 -1.238 0.000 1.165 306 S CA -0.276 57.579 58.200 -0.576 0.000 0.822 306 S CB 0.283 63.328 63.200 -0.258 0.000 1.150 306 S HN 0.204 nan 8.310 nan 0.000 0.479 307 Y N 1.131 120.762 120.300 -1.115 0.000 2.286 307 Y HA 0.072 4.613 4.550 -0.015 0.000 0.293 307 Y C 1.471 177.222 175.900 -0.249 0.000 1.124 307 Y CA 1.802 59.465 58.100 -0.727 0.000 1.178 307 Y CB -0.547 37.766 38.460 -0.244 0.000 1.010 307 Y HN 0.759 nan 8.280 nan 0.000 0.536 308 D N 0.010 120.285 120.400 -0.209 0.000 2.117 308 D HA -0.163 4.468 4.640 -0.015 0.000 0.197 308 D C 1.955 178.144 176.300 -0.184 0.000 0.987 308 D CA 1.668 55.561 54.000 -0.179 0.000 0.829 308 D CB -0.249 40.493 40.800 -0.097 0.000 0.961 308 D HN 0.465 nan 8.370 nan 0.000 0.460 309 E N -0.669 119.431 120.200 -0.166 0.000 2.110 309 E HA -0.161 4.180 4.350 -0.015 0.000 0.193 309 E C 1.738 178.282 176.600 -0.093 0.000 0.988 309 E CA 0.453 56.787 56.400 -0.111 0.000 0.804 309 E CB -0.137 29.516 29.700 -0.079 0.000 0.745 309 E HN 0.272 nan 8.360 nan 0.000 0.458 310 F N 1.687 121.477 119.950 -0.267 0.000 2.128 310 F HA -0.162 4.356 4.527 -0.015 0.000 0.295 310 F C 2.283 177.912 175.800 -0.285 0.000 1.100 310 F CA 1.235 59.105 58.000 -0.217 0.000 1.260 310 F CB 0.046 38.946 39.000 -0.167 0.000 1.009 310 F HN -0.115 nan 8.300 nan 0.000 0.476 311 Q N 0.482 120.037 119.800 -0.408 0.000 2.170 311 Q HA -0.202 4.129 4.340 -0.015 0.000 0.203 311 Q C 1.592 177.375 176.000 -0.361 0.000 0.976 311 Q CA 1.710 57.243 55.803 -0.450 0.000 0.858 311 Q CB -0.450 28.056 28.738 -0.387 0.000 0.907 311 Q HN 0.610 nan 8.270 nan 0.000 0.433 312 E N 0.201 120.235 120.200 -0.276 0.000 2.445 312 E HA 0.061 4.402 4.350 -0.015 0.000 0.189 312 E C -0.203 176.266 176.600 -0.219 0.000 1.069 312 E CA -0.111 56.167 56.400 -0.203 0.000 0.871 312 E CB 0.260 29.880 29.700 -0.133 0.000 0.991 312 E HN 0.058 nan 8.360 nan 0.000 0.481 313 S N 0.377 115.879 115.700 -0.330 0.000 3.682 313 S HA -0.212 4.249 4.470 -0.015 0.000 0.354 313 S C 0.665 175.191 174.600 -0.123 0.000 1.034 313 S CA 0.788 58.792 58.200 -0.326 0.000 1.084 313 S CB -1.058 61.913 63.200 -0.381 0.000 0.903 313 S HN 0.379 nan 8.310 nan 0.000 0.470 314 K N -0.747 119.607 120.400 -0.077 0.000 2.358 314 K HA 0.260 4.571 4.320 -0.015 0.000 0.197 314 K C 0.128 176.772 176.600 0.074 0.000 1.025 314 K CA 0.237 56.526 56.287 0.003 0.000 1.104 314 K CB 0.594 33.086 32.500 -0.013 0.000 0.855 314 K HN 0.446 nan 8.250 nan 0.000 0.531 315 c N 1.411 120.080 118.600 0.115 0.000 3.163 315 c HA 0.447 5.008 4.570 -0.015 0.000 0.228 315 c C -1.016 173.267 174.090 0.322 0.000 1.593 315 c CA -0.750 55.724 56.329 0.242 0.000 1.489 315 c CB -1.406 41.322 42.510 0.363 0.000 2.294 315 c HN 0.319 nan 8.230 nan 0.000 0.508 316 F N 2.338 122.325 119.950 0.060 0.000 2.654 316 F HA 0.559 5.077 4.527 -0.016 0.000 0.314 316 F C -2.257 173.577 175.800 0.057 0.000 1.116 316 F CA -0.911 57.104 58.000 0.025 0.000 1.017 316 F CB 1.494 40.410 39.000 -0.140 0.000 1.285 316 F HN 0.176 nan 8.300 nan 0.000 0.448 317 P HA 0.276 nan 4.420 nan 0.000 0.318 317 P C -0.335 176.891 177.300 -0.125 0.000 1.309 317 P CA -0.249 62.377 63.100 -0.791 0.000 0.736 317 P CB 0.352 31.704 31.700 -0.580 0.000 1.440 318 c N 0.954 119.538 118.600 -0.027 0.000 2.727 318 c HA 0.169 4.730 4.570 -0.015 0.000 0.401 318 c C -1.550 172.574 174.090 0.058 0.000 1.294 318 c CA -0.517 55.844 56.329 0.053 0.000 2.134 318 c CB -1.184 41.294 42.510 -0.053 0.000 2.724 318 c HN 0.523 nan 8.230 nan 0.000 0.677 319 P HA 0.092 nan 4.420 nan 0.000 0.269 319 P C 0.304 177.648 177.300 0.072 0.000 1.217 319 P CA 0.332 63.495 63.100 0.106 0.000 0.783 319 P CB 0.372 32.172 31.700 0.166 0.000 0.898 320 A N 1.954 124.808 122.820 0.056 0.000 1.940 320 A HA -0.287 4.024 4.320 -0.015 0.000 0.221 320 A C 2.264 179.870 177.584 0.037 0.000 1.190 320 A CA 2.770 54.828 52.037 0.035 0.000 0.647 320 A CB -1.894 17.122 19.000 0.027 0.000 0.821 320 A HN 0.644 nan 8.150 nan 0.000 0.457 321 E N -1.185 119.046 120.200 0.053 0.000 2.427 321 E HA 0.367 4.708 4.350 -0.015 0.000 0.196 321 E C 1.410 178.056 176.600 0.077 0.000 1.028 321 E CA 1.418 57.845 56.400 0.045 0.000 0.864 321 E CB -1.026 28.686 29.700 0.020 0.000 0.813 321 E HN 2.318 nan 8.360 nan 0.000 0.514 322 G N -1.916 106.945 108.800 0.102 0.000 2.539 322 G HA2 -0.001 3.950 3.960 -0.015 0.000 0.686 322 G HA3 -0.001 3.950 3.960 -0.015 0.000 0.686 322 G C -0.063 174.919 174.900 0.137 0.000 1.258 322 G CA -0.633 44.521 45.100 0.090 0.000 0.846 322 G HN 0.707 nan 8.290 nan 0.000 0.647 323 c N 2.996 121.584 118.600 -0.020 0.000 2.652 323 c HA 0.588 5.149 4.570 -0.015 0.000 0.412 323 c C -0.922 173.039 174.090 -0.215 0.000 1.294 323 c CA -0.423 55.799 56.329 -0.178 0.000 2.127 323 c CB 0.558 42.822 42.510 -0.411 0.000 2.691 323 c HN 0.714 nan 8.230 nan 0.000 0.615 324 P HA 0.165 nan 4.420 nan 0.000 0.271 324 P C -1.145 175.983 177.300 -0.287 0.000 1.218 324 P CA -0.011 62.740 63.100 -0.582 0.000 0.780 324 P CB 0.469 31.424 31.700 -1.243 0.000 0.901 325 K N 2.935 123.249 120.400 -0.144 0.000 2.263 325 K HA 0.293 4.604 4.320 -0.015 0.000 0.282 325 K C 0.632 177.071 176.600 -0.268 0.000 1.089 325 K CA -0.421 55.779 56.287 -0.146 0.000 0.907 325 K CB 0.355 32.846 32.500 -0.015 0.000 1.148 325 K HN 0.512 nan 8.250 nan 0.000 0.470 326 M N 2.583 121.857 119.600 -0.543 0.000 2.249 326 M HA 0.047 4.518 4.480 -0.015 0.000 0.340 326 M C 0.654 176.608 176.300 -0.578 0.000 1.166 326 M CA 1.518 56.189 55.300 -1.048 0.000 1.115 326 M CB 0.156 32.016 32.600 -1.233 0.000 1.606 326 M HN 0.929 nan 8.290 nan 0.000 0.448 327 G N 2.373 110.860 108.800 -0.522 0.000 2.466 327 G HA2 -0.307 3.643 3.960 -0.015 0.000 0.218 327 G HA3 -0.307 3.643 3.960 -0.015 0.000 0.218 327 G C 0.078 174.671 174.900 -0.512 0.000 1.237 327 G CA 0.432 45.203 45.100 -0.549 0.000 0.954 327 G HN 0.944 nan 8.290 nan 0.000 0.580 328 H N -0.236 118.257 119.070 -0.962 0.000 2.394 328 H HA -0.082 4.465 4.556 -0.015 0.000 0.297 328 H C 2.033 177.061 175.328 -0.500 0.000 1.113 328 H CA 2.952 58.576 56.048 -0.707 0.000 1.277 328 H CB -0.198 29.087 29.762 -0.795 0.000 1.370 328 H HN 0.458 nan 8.280 nan 0.000 0.506 329 Y N -1.034 119.212 120.300 -0.090 0.000 2.583 329 Y HA 0.362 4.903 4.550 -0.015 0.000 0.294 329 Y C 1.933 177.806 175.900 -0.046 0.000 1.170 329 Y CA 0.209 58.273 58.100 -0.061 0.000 1.265 329 Y CB -0.022 38.436 38.460 -0.004 0.000 1.119 329 Y HN 0.293 nan 8.280 nan 0.000 0.522 330 A N 0.415 123.267 122.820 0.053 0.000 2.015 330 A HA -0.203 4.108 4.320 -0.015 0.000 0.219 330 A C 1.928 179.584 177.584 0.121 0.000 1.163 330 A CA 1.738 53.869 52.037 0.157 0.000 0.646 330 A CB -0.462 18.712 19.000 0.289 0.000 0.806 330 A HN 0.543 nan 8.150 nan 0.000 0.448 331 D N -0.027 120.373 120.400 -0.000 0.000 2.311 331 D HA -0.214 4.416 4.640 -0.015 0.000 0.212 331 D C 1.465 177.627 176.300 -0.230 0.000 0.972 331 D CA 1.324 55.156 54.000 -0.280 0.000 0.887 331 D CB -0.663 40.016 40.800 -0.202 0.000 0.915 331 D HN 0.629 nan 8.370 nan 0.000 0.497 332 Q N -1.145 118.623 119.800 -0.054 0.000 2.360 332 Q HA 0.081 4.412 4.340 -0.015 0.000 0.202 332 Q C -0.156 175.862 176.000 0.030 0.000 0.915 332 Q CA -0.467 55.330 55.803 -0.009 0.000 0.943 332 Q CB 0.057 28.833 28.738 0.064 0.000 1.064 332 Q HN 0.253 nan 8.270 nan 0.000 0.511 333 F N 2.978 122.854 119.950 -0.124 0.000 2.502 333 F HA 0.197 4.715 4.527 -0.016 0.000 0.371 333 F C 0.351 176.091 175.800 -0.101 0.000 1.083 333 F CA -0.582 57.363 58.000 -0.092 0.000 1.174 333 F CB -0.079 38.881 39.000 -0.065 0.000 1.096 333 F HN -0.204 nan 8.300 nan 0.000 0.545 334 K N 4.457 124.537 120.400 -0.533 0.000 2.447 334 K HA 0.449 4.760 4.320 -0.015 0.000 0.281 334 K C 0.968 177.095 176.600 -0.789 0.000 1.031 334 K CA 0.027 56.002 56.287 -0.520 0.000 1.019 334 K CB -0.659 31.654 32.500 -0.311 0.000 0.918 334 K HN 1.939 nan 8.250 nan 0.000 0.476 335 G N 1.953 110.475 108.800 -0.463 0.000 2.272 335 G HA2 -0.316 3.635 3.960 -0.015 0.000 0.280 335 G HA3 -0.316 3.635 3.960 -0.015 0.000 0.280 335 G C 0.896 175.612 174.900 -0.306 0.000 1.067 335 G CA 0.766 45.665 45.100 -0.335 0.000 0.902 335 G HN 1.176 nan 8.290 nan 0.000 0.500 336 K N -1.216 119.032 120.400 -0.255 0.000 2.288 336 K HA 0.006 4.317 4.320 -0.015 0.000 0.201 336 K C 1.734 178.440 176.600 0.177 0.000 1.048 336 K CA 1.632 57.977 56.287 0.098 0.000 0.956 336 K CB -0.103 32.339 32.500 -0.096 0.000 0.746 336 K HN 0.641 nan 8.250 nan 0.000 0.461 337 T N -1.646 112.912 114.554 0.007 0.000 3.182 337 T HA 0.111 4.451 4.350 -0.015 0.000 0.277 337 T C 1.520 176.260 174.700 0.066 0.000 1.013 337 T CA -0.031 62.062 62.100 -0.011 0.000 0.900 337 T CB 0.555 69.308 68.868 -0.191 0.000 1.098 337 T HN 0.256 nan 8.240 nan 0.000 0.543 338 S N 1.041 116.782 115.700 0.068 0.000 2.428 338 S HA 0.474 4.935 4.470 -0.015 0.000 0.230 338 S C 0.924 175.586 174.600 0.103 0.000 1.014 338 S CA 0.130 58.366 58.200 0.060 0.000 0.957 338 S CB -0.191 63.025 63.200 0.026 0.000 0.784 338 S HN 0.943 nan 8.310 nan 0.000 0.499 339 A N 0.559 123.475 122.820 0.160 0.000 2.593 339 A HA 0.720 5.031 4.320 -0.015 0.000 0.290 339 A C -0.499 177.211 177.584 0.210 0.000 1.126 339 A CA -0.453 51.676 52.037 0.154 0.000 0.695 339 A CB 1.117 20.184 19.000 0.112 0.000 1.290 339 A HN 0.889 nan 8.150 nan 0.000 0.414 340 V N -1.713 118.282 119.914 0.135 0.000 2.966 340 V HA 0.736 4.847 4.120 -0.015 0.000 0.317 340 V C 0.203 176.331 176.094 0.056 0.000 1.070 340 V CA -0.111 62.239 62.300 0.082 0.000 1.008 340 V CB 0.681 32.498 31.823 -0.010 0.000 1.070 340 V HN 1.101 nan 8.190 nan 0.000 0.457 341 E N -0.254 119.966 120.200 0.032 0.000 2.440 341 E HA -0.233 4.108 4.350 -0.015 0.000 0.246 341 E C -0.183 176.423 176.600 0.011 0.000 1.165 341 E CA 0.714 57.130 56.400 0.027 0.000 0.726 341 E CB -1.225 28.487 29.700 0.019 0.000 1.271 341 E HN 0.886 nan 8.360 nan 0.000 0.397 342 Q N 0.573 120.398 119.800 0.042 0.000 2.289 342 Q HA 0.118 4.449 4.340 -0.015 0.000 0.273 342 Q C -0.062 175.783 176.000 -0.259 0.000 1.029 342 Q CA 0.615 56.379 55.803 -0.065 0.000 0.896 342 Q CB 0.790 29.618 28.738 0.151 0.000 1.182 342 Q HN 0.032 nan 8.270 nan 0.000 0.385 343 T N 3.512 117.765 114.554 -0.503 0.000 2.794 343 T HA 0.607 4.947 4.350 -0.015 0.000 0.280 343 T C -0.771 173.456 174.700 -0.787 0.000 0.987 343 T CA -0.389 61.463 62.100 -0.413 0.000 0.993 343 T CB 0.397 69.175 68.868 -0.149 0.000 0.939 343 T HN 0.266 nan 8.240 nan 0.000 0.449 344 F N 1.648 121.433 119.950 -0.275 0.000 2.576 344 F HA 0.720 5.238 4.527 -0.016 0.000 0.313 344 F C -0.708 174.903 175.800 -0.316 0.000 1.078 344 F CA -1.225 56.660 58.000 -0.191 0.000 0.921 344 F CB 1.664 40.468 39.000 -0.327 0.000 1.232 344 F HN 0.451 nan 8.300 nan 0.000 0.459 345 F N 2.728 122.777 119.950 0.165 0.000 2.576 345 F HA 0.853 5.371 4.527 -0.016 0.000 0.313 345 F C -0.514 174.967 175.800 -0.532 0.000 1.078 345 F CA -0.926 56.998 58.000 -0.127 0.000 0.921 345 F CB 2.206 41.081 39.000 -0.207 0.000 1.232 345 F HN 0.398 nan 8.300 nan 0.000 0.459 346 L N -0.003 121.026 121.223 -0.322 0.000 2.892 346 L HA 0.739 5.070 4.340 -0.015 0.000 0.269 346 L C -1.915 175.019 176.870 0.107 0.000 1.058 346 L CA -0.986 53.759 54.840 -0.158 0.000 0.923 346 L CB 2.105 44.243 42.059 0.132 0.000 1.518 346 L HN 0.361 nan 8.230 nan 0.000 0.402 347 N N -0.187 118.679 118.700 0.275 0.000 2.272 347 N HA 0.806 5.536 4.740 -0.015 0.000 0.305 347 N C -1.010 174.579 175.510 0.132 0.000 1.103 347 N CA -0.066 53.143 53.050 0.264 0.000 0.791 347 N CB 2.296 40.998 38.487 0.357 0.000 1.356 347 N HN 0.956 nan 8.380 nan 0.000 0.486 348 T N -2.672 111.947 114.554 0.108 0.000 2.910 348 T HA 0.774 5.114 4.350 -0.015 0.000 0.287 348 T C 0.604 175.423 174.700 0.199 0.000 1.050 348 T CA -0.911 61.237 62.100 0.079 0.000 1.011 348 T CB 1.148 70.000 68.868 -0.026 0.000 1.195 348 T HN 0.328 nan 8.240 nan 0.000 0.540 349 G N -0.428 108.527 108.800 0.259 0.000 2.653 349 G HA2 0.399 4.350 3.960 -0.015 0.000 0.265 349 G HA3 0.399 4.350 3.960 -0.015 0.000 0.265 349 G C 0.540 175.696 174.900 0.426 0.000 1.237 349 G CA -0.156 45.127 45.100 0.305 0.000 0.946 349 G HN 0.992 nan 8.290 nan 0.000 0.522 350 E N -1.783 118.622 120.200 0.342 0.000 2.364 350 E HA 0.210 4.551 4.350 -0.015 0.000 0.196 350 E C 0.885 177.733 176.600 0.414 0.000 0.990 350 E CA 0.502 57.108 56.400 0.343 0.000 0.886 350 E CB 0.276 30.100 29.700 0.208 0.000 0.866 350 E HN 0.411 nan 8.360 nan 0.000 0.493 351 S N -1.364 114.474 115.700 0.231 0.000 2.656 351 S HA 0.667 5.127 4.470 -0.015 0.000 0.273 351 S C 0.717 175.014 174.600 -0.505 0.000 1.168 351 S CA -0.623 57.539 58.200 -0.063 0.000 0.817 351 S CB 1.340 64.542 63.200 0.003 0.000 1.146 351 S HN 0.533 nan 8.310 nan 0.000 0.475 352 G N 2.354 110.802 108.800 -0.587 0.000 2.536 352 G HA2 -0.359 3.592 3.960 -0.015 0.000 0.280 352 G HA3 -0.359 3.592 3.960 -0.015 0.000 0.280 352 G C 0.537 175.039 174.900 -0.665 0.000 1.152 352 G CA 0.371 45.198 45.100 -0.456 0.000 0.970 352 G HN 1.215 nan 8.290 nan 0.000 0.549 353 N N 1.028 119.547 118.700 -0.302 0.000 2.494 353 N HA 0.078 4.809 4.740 -0.015 0.000 0.182 353 N C 1.246 176.828 175.510 0.119 0.000 1.076 353 N CA 1.483 54.488 53.050 -0.075 0.000 0.908 353 N CB 0.178 38.709 38.487 0.074 0.000 0.967 353 N HN 0.920 nan 8.380 nan 0.000 0.449 354 F N 0.379 120.466 119.950 0.229 0.000 2.935 354 F HA -0.259 4.259 4.527 -0.015 0.000 0.317 354 F C 0.895 176.710 175.800 0.024 0.000 0.699 354 F CA 0.802 58.965 58.000 0.271 0.000 1.127 354 F CB -2.702 36.636 39.000 0.565 0.000 1.491 354 F HN 0.081 nan 8.300 nan 0.000 0.337 355 T N -2.007 112.546 114.554 -0.001 0.000 2.898 355 T HA 0.566 4.907 4.350 -0.015 0.000 0.301 355 T C 0.098 174.744 174.700 -0.090 0.000 1.049 355 T CA 0.163 62.045 62.100 -0.364 0.000 1.095 355 T CB 2.057 70.868 68.868 -0.095 0.000 0.976 355 T HN 0.350 nan 8.240 nan 0.000 0.539 356 S N 1.285 116.820 115.700 -0.275 0.000 2.548 356 S HA 0.447 4.908 4.470 -0.015 0.000 0.278 356 S C -1.936 172.635 174.600 -0.049 0.000 1.150 356 S CA -0.850 57.384 58.200 0.056 0.000 0.907 356 S CB 0.819 64.052 63.200 0.056 0.000 1.108 356 S HN 0.725 nan 8.310 nan 0.000 0.459 357 W N 3.249 124.566 121.300 0.029 0.000 2.632 357 W HA 0.464 5.115 4.660 -0.014 0.000 0.328 357 W C 0.183 176.713 176.519 0.020 0.000 1.044 357 W CA -0.920 56.430 57.345 0.008 0.000 1.225 357 W CB 1.854 31.287 29.460 -0.044 0.000 1.396 357 W HN 0.556 nan 8.180 nan 0.000 0.499 358 R N 2.057 122.680 120.500 0.205 0.000 2.340 358 R HA 0.303 4.634 4.340 -0.015 0.000 0.300 358 R C -1.364 174.921 176.300 -0.024 0.000 1.069 358 R CA 0.321 56.512 56.100 0.152 0.000 0.984 358 R CB 0.422 30.830 30.300 0.179 0.000 1.003 358 R HN 0.291 nan 8.270 nan 0.000 0.459 359 Y N 1.552 121.927 120.300 0.125 0.000 2.570 359 Y HA 0.423 4.964 4.550 -0.015 0.000 0.345 359 Y C -0.265 175.582 175.900 -0.089 0.000 1.014 359 Y CA -0.945 57.242 58.100 0.146 0.000 1.063 359 Y CB 1.844 40.333 38.460 0.049 0.000 1.272 359 Y HN 0.367 nan 8.280 nan 0.000 0.477 360 K N 1.460 121.932 120.400 0.119 0.000 2.323 360 K HA 0.756 5.067 4.320 -0.015 0.000 0.259 360 K C -2.002 174.641 176.600 0.073 0.000 0.947 360 K CA -0.519 55.705 56.287 -0.106 0.000 0.819 360 K CB 1.172 33.510 32.500 -0.272 0.000 1.109 360 K HN 0.514 nan 8.250 nan 0.000 0.429 361 V N 2.743 122.679 119.914 0.036 0.000 2.540 361 V HA 0.428 4.539 4.120 -0.015 0.000 0.302 361 V C -0.798 175.344 176.094 0.079 0.000 1.035 361 V CA -0.847 61.505 62.300 0.086 0.000 0.873 361 V CB 1.866 33.737 31.823 0.080 0.000 0.992 361 V HN 0.808 nan 8.190 nan 0.000 0.428 362 S N 3.342 119.099 115.700 0.095 0.000 2.519 362 S HA 0.743 5.203 4.470 -0.015 0.000 0.309 362 S C -0.563 174.083 174.600 0.077 0.000 1.100 362 S CA -0.630 57.612 58.200 0.071 0.000 1.059 362 S CB 1.813 65.043 63.200 0.050 0.000 1.008 362 S HN 0.481 nan 8.310 nan 0.000 0.478 363 V N 2.922 122.876 119.914 0.066 0.000 2.444 363 V HA 0.505 4.616 4.120 -0.015 0.000 0.294 363 V C -0.188 175.882 176.094 -0.041 0.000 1.022 363 V CA -0.693 61.641 62.300 0.056 0.000 0.850 363 V CB 1.778 33.705 31.823 0.172 0.000 0.992 363 V HN 0.889 nan 8.190 nan 0.000 0.426 364 T N 6.310 120.815 114.554 -0.082 0.000 2.771 364 T HA 0.672 5.013 4.350 -0.015 0.000 0.281 364 T C -0.127 174.473 174.700 -0.167 0.000 0.982 364 T CA -0.337 61.684 62.100 -0.132 0.000 0.978 364 T CB 0.933 69.738 68.868 -0.105 0.000 0.930 364 T HN 0.368 nan 8.240 nan 0.000 0.447 365 L N 2.649 123.773 121.223 -0.165 0.000 2.399 365 L HA 0.734 5.065 4.340 -0.015 0.000 0.265 365 L C 0.663 177.442 176.870 -0.153 0.000 1.089 365 L CA -0.697 54.041 54.840 -0.170 0.000 0.802 365 L CB 1.078 43.079 42.059 -0.097 0.000 1.180 365 L HN 0.759 nan 8.230 nan 0.000 0.454 366 S N -0.350 115.257 115.700 -0.155 0.000 2.588 366 S HA 0.987 5.448 4.470 -0.015 0.000 0.275 366 S C -0.468 174.075 174.600 -0.096 0.000 1.130 366 S CA -0.173 57.960 58.200 -0.112 0.000 0.855 366 S CB 2.278 65.418 63.200 -0.101 0.000 1.116 366 S HN 1.231 nan 8.310 nan 0.000 0.472 367 G N -0.113 108.645 108.800 -0.071 0.000 2.359 367 G HA2 0.452 4.403 3.960 -0.015 0.000 0.303 367 G HA3 0.452 4.403 3.960 -0.015 0.000 0.303 367 G C -0.076 174.794 174.900 -0.049 0.000 1.293 367 G CA 0.208 45.274 45.100 -0.056 0.000 0.964 367 G HN 1.280 nan 8.290 nan 0.000 0.531 368 K N -0.787 119.590 120.400 -0.037 0.000 2.356 368 K HA 0.569 4.879 4.320 -0.015 0.000 0.195 368 K C 0.839 177.419 176.600 -0.034 0.000 1.037 368 K CA 1.882 58.151 56.287 -0.029 0.000 1.014 368 K CB 0.093 32.585 32.500 -0.013 0.000 0.815 368 K HN 0.696 nan 8.250 nan 0.000 0.507 369 E N -0.414 119.756 120.200 -0.050 0.000 2.266 369 E HA 0.480 4.821 4.350 -0.015 0.000 0.268 369 E C -1.032 175.522 176.600 -0.077 0.000 0.879 369 E CA -0.733 55.636 56.400 -0.051 0.000 0.762 369 E CB 1.902 31.579 29.700 -0.039 0.000 1.199 369 E HN 0.268 nan 8.360 nan 0.000 0.422 370 K N 1.502 121.868 120.400 -0.056 0.000 2.349 370 K HA 0.414 4.725 4.320 -0.015 0.000 0.288 370 K C -0.445 176.118 176.600 -0.062 0.000 1.058 370 K CA -0.214 56.039 56.287 -0.055 0.000 0.953 370 K CB 0.396 nan 32.500 nan 0.000 0.997 370 K HN 0.259 nan 8.250 nan 0.000 0.477 371 V N 1.936 121.790 119.914 -0.099 0.000 2.914 371 V HA 0.452 4.563 4.120 -0.015 0.000 0.314 371 V C -0.064 176.001 176.094 -0.050 0.000 1.084 371 V CA -1.258 60.978 62.300 -0.105 0.000 0.963 371 V CB 2.274 33.923 31.823 -0.290 0.000 1.025 371 V HN 0.973 nan 8.190 nan 0.000 0.432 372 N N 1.386 120.091 118.700 0.010 0.000 2.546 372 N HA 0.624 5.355 4.740 -0.015 0.000 0.238 372 N C -0.260 175.282 175.510 0.052 0.000 0.984 372 N CA 0.279 53.339 53.050 0.016 0.000 0.935 372 N CB 1.434 39.921 38.487 0.000 0.000 1.122 372 N HN 1.008 nan 8.380 nan 0.000 0.510 373 G N 2.018 110.839 108.800 0.036 0.000 2.570 373 G HA2 0.276 4.227 3.960 -0.015 0.000 0.310 373 G HA3 0.276 4.227 3.960 -0.015 0.000 0.310 373 G C -1.963 172.886 174.900 -0.085 0.000 1.266 373 G CA -0.472 44.649 45.100 0.034 0.000 0.825 373 G HN 0.382 nan 8.290 nan 0.000 0.483 374 Y N -0.560 119.843 120.300 0.171 0.000 2.403 374 Y HA 0.690 5.231 4.550 -0.015 0.000 0.323 374 Y C 0.375 176.365 175.900 0.151 0.000 1.226 374 Y CA -0.807 57.351 58.100 0.095 0.000 1.235 374 Y CB 1.664 40.138 38.460 0.024 0.000 1.248 374 Y HN 0.087 nan 8.280 nan 0.000 0.489 375 I N 2.864 123.609 120.570 0.292 0.000 2.418 375 I HA 0.406 4.566 4.170 -0.015 0.000 0.287 375 I C -0.303 175.882 176.117 0.114 0.000 1.008 375 I CA -0.923 60.494 61.300 0.195 0.000 1.104 375 I CB 1.386 39.590 38.000 0.340 0.000 1.264 375 I HN 0.645 nan 8.210 nan 0.000 0.438 376 R N 5.101 125.577 120.500 -0.040 0.000 2.873 376 R HA 0.807 5.138 4.340 -0.015 0.000 0.264 376 R C -1.047 175.247 176.300 -0.009 0.000 1.026 376 R CA -0.932 55.156 56.100 -0.020 0.000 1.002 376 R CB 3.229 33.482 30.300 -0.079 0.000 1.174 376 R HN 0.494 nan 8.270 nan 0.000 0.488 377 I N -0.078 120.537 120.570 0.076 0.000 2.994 377 I HA 0.631 4.792 4.170 -0.015 0.000 0.306 377 I C -1.606 174.587 176.117 0.126 0.000 1.195 377 I CA -0.592 60.781 61.300 0.122 0.000 1.001 377 I CB 2.359 40.455 38.000 0.159 0.000 1.244 377 I HN 0.763 nan 8.210 nan 0.000 0.437 378 A N 6.173 129.061 122.820 0.114 0.000 2.488 378 A HA 0.718 5.029 4.320 -0.015 0.000 0.298 378 A C -1.726 175.900 177.584 0.069 0.000 1.044 378 A CA -0.498 51.603 52.037 0.108 0.000 0.693 378 A CB 1.327 20.390 19.000 0.107 0.000 1.272 378 A HN 0.567 nan 8.150 nan 0.000 0.402 379 L N 1.499 122.685 121.223 -0.062 0.000 2.334 379 L HA 0.460 4.791 4.340 -0.015 0.000 0.277 379 L C -1.182 175.575 176.870 -0.189 0.000 1.075 379 L CA -0.391 54.356 54.840 -0.154 0.000 0.804 379 L CB 0.945 42.800 42.059 -0.340 0.000 1.174 379 L HN 0.755 nan 8.230 nan 0.000 0.438 380 Y N 1.154 121.349 120.300 -0.175 0.000 2.363 380 Y HA 0.409 4.950 4.550 -0.015 0.000 0.325 380 Y C 0.827 176.674 175.900 -0.089 0.000 0.984 380 Y CA -0.552 57.489 58.100 -0.099 0.000 1.248 380 Y CB 1.881 40.281 38.460 -0.100 0.000 1.116 380 Y HN 0.667 nan 8.280 nan 0.000 0.470 381 G N 0.342 109.153 108.800 0.018 0.000 2.621 381 G HA2 0.183 4.134 3.960 -0.015 0.000 0.271 381 G HA3 0.183 4.134 3.960 -0.015 0.000 0.271 381 G C 0.995 175.933 174.900 0.064 0.000 1.236 381 G CA -0.003 45.107 45.100 0.016 0.000 0.958 381 G HN 0.634 nan 8.290 nan 0.000 0.512 382 S N -1.161 114.568 115.700 0.049 0.000 2.481 382 S HA -0.028 4.433 4.470 -0.015 0.000 0.231 382 S C 1.352 175.984 174.600 0.054 0.000 0.996 382 S CA 1.311 59.545 58.200 0.058 0.000 0.942 382 S CB -0.085 63.144 63.200 0.048 0.000 0.768 382 S HN 0.537 nan 8.310 nan 0.000 0.520 383 N N 0.157 118.885 118.700 0.045 0.000 2.631 383 N HA 0.204 4.935 4.740 -0.015 0.000 0.255 383 N C 0.346 175.863 175.510 0.011 0.000 1.037 383 N CA 1.044 54.111 53.050 0.028 0.000 0.919 383 N CB 0.316 38.813 38.487 0.016 0.000 1.708 383 N HN 0.604 nan 8.380 nan 0.000 0.530 384 E N 1.722 121.934 120.200 0.019 0.000 2.222 384 E HA 0.545 4.886 4.350 -0.015 0.000 0.272 384 E C -0.537 176.087 176.600 0.039 0.000 0.982 384 E CA -0.831 55.555 56.400 -0.024 0.000 0.842 384 E CB 1.018 30.672 29.700 -0.076 0.000 1.144 384 E HN 0.417 nan 8.360 nan 0.000 0.397 385 N N -0.839 117.825 118.700 -0.060 0.000 2.357 385 N HA 0.456 5.187 4.740 -0.015 0.000 0.284 385 N C -0.479 175.042 175.510 0.019 0.000 1.236 385 N CA -0.093 52.856 53.050 -0.168 0.000 0.774 385 N CB 1.950 39.962 38.487 -0.792 0.000 1.534 385 N HN 0.620 nan 8.380 nan 0.000 0.478 386 S N -0.321 115.368 115.700 -0.018 0.000 2.672 386 S HA 0.275 4.736 4.470 -0.015 0.000 0.276 386 S C 0.317 174.912 174.600 -0.009 0.000 1.207 386 S CA -0.742 57.572 58.200 0.190 0.000 1.002 386 S CB 1.581 64.880 63.200 0.166 0.000 0.998 386 S HN 0.731 nan 8.310 nan 0.000 0.542 387 K N 0.298 120.696 120.400 -0.004 0.000 2.339 387 K HA -0.019 4.292 4.320 -0.015 0.000 0.260 387 K C -0.209 176.221 176.600 -0.284 0.000 0.989 387 K CA 0.170 56.321 56.287 -0.227 0.000 0.888 387 K CB 0.106 32.367 32.500 -0.397 0.000 0.983 387 K HN 0.713 nan 8.250 nan 0.000 0.515 388 Q N 1.748 121.374 119.800 -0.289 0.000 2.295 388 Q HA 0.122 4.453 4.340 -0.015 0.000 0.259 388 Q C -1.348 174.450 176.000 -0.337 0.000 0.976 388 Q CA -0.021 55.661 55.803 -0.201 0.000 0.923 388 Q CB 0.669 29.323 28.738 -0.139 0.000 1.185 388 Q HN 0.366 nan 8.270 nan 0.000 0.410 389 Y N 0.991 121.276 120.300 -0.025 0.000 2.341 389 Y HA 0.153 4.694 4.550 -0.015 0.000 0.337 389 Y C 0.346 176.249 175.900 0.005 0.000 1.014 389 Y CA -0.711 57.384 58.100 -0.008 0.000 1.111 389 Y CB 1.230 39.690 38.460 0.000 0.000 1.194 389 Y HN 0.537 nan 8.280 nan 0.000 0.462 390 E N 3.490 123.767 120.200 0.128 0.000 2.324 390 E HA 0.102 4.443 4.350 -0.015 0.000 0.271 390 E C -0.041 176.647 176.600 0.147 0.000 1.028 390 E CA 0.042 56.505 56.400 0.104 0.000 0.890 390 E CB 0.561 30.293 29.700 0.054 0.000 1.004 390 E HN 0.632 nan 8.360 nan 0.000 0.431 391 I N 4.440 125.112 120.570 0.171 0.000 3.300 391 I HA 0.175 4.335 4.170 -0.015 0.000 0.279 391 I C 0.312 176.584 176.117 0.257 0.000 1.172 391 I CA 0.487 61.907 61.300 0.201 0.000 1.431 391 I CB -0.232 37.905 38.000 0.228 0.000 1.240 391 I HN 0.419 nan 8.210 nan 0.000 0.453 392 F N 0.784 120.758 119.950 0.040 0.000 2.668 392 F HA 0.544 5.061 4.527 -0.015 0.000 0.309 392 F C -0.847 174.934 175.800 -0.032 0.000 1.117 392 F CA -1.043 56.908 58.000 -0.081 0.000 0.951 392 F CB 1.710 40.505 39.000 -0.343 0.000 1.323 392 F HN -0.285 nan 8.300 nan 0.000 0.451 393 K N 2.875 122.683 120.400 -0.986 0.000 2.513 393 K HA 0.655 4.966 4.320 -0.015 0.000 0.251 393 K C -0.432 175.665 176.600 -0.839 0.000 0.939 393 K CA 0.039 55.948 56.287 -0.630 0.000 0.793 393 K CB 1.859 34.145 32.500 -0.356 0.000 1.241 393 K HN 1.150 nan 8.250 nan 0.000 0.431 394 G N 1.238 109.790 108.800 -0.414 0.000 2.250 394 G HA2 -0.151 3.799 3.960 -0.015 0.000 0.189 394 G HA3 -0.151 3.799 3.960 -0.015 0.000 0.189 394 G C -1.169 173.734 174.900 0.005 0.000 1.298 394 G CA -0.325 44.648 45.100 -0.210 0.000 1.246 394 G HN 0.525 nan 8.290 nan 0.000 0.513 395 S N 0.485 116.258 115.700 0.121 0.000 2.488 395 S HA 0.519 4.980 4.470 -0.015 0.000 0.278 395 S C 0.670 175.401 174.600 0.219 0.000 1.259 395 S CA -0.319 57.962 58.200 0.134 0.000 1.061 395 S CB -0.352 62.913 63.200 0.107 0.000 0.910 395 S HN 0.711 nan 8.310 nan 0.000 0.491 396 L N 4.315 125.612 121.223 0.124 0.000 2.828 396 L HA 0.375 4.706 4.340 -0.015 0.000 0.233 396 L C 0.874 177.756 176.870 0.020 0.000 1.250 396 L CA -0.810 54.103 54.840 0.122 0.000 1.125 396 L CB -0.551 41.539 42.059 0.053 0.000 1.432 396 L HN 0.637 nan 8.230 nan 0.000 0.444 397 K N 1.335 121.751 120.400 0.026 0.000 2.451 397 K HA 0.338 4.649 4.320 -0.015 0.000 0.280 397 K C -2.575 173.987 176.600 -0.063 0.000 1.020 397 K CA -1.144 55.127 56.287 -0.028 0.000 1.008 397 K CB -0.961 31.525 32.500 -0.023 0.000 0.917 397 K HN 0.095 nan 8.250 nan 0.000 0.478 398 P HA 0.223 nan 4.420 nan 0.000 0.271 398 P C -0.474 176.771 177.300 -0.092 0.000 1.218 398 P CA 0.307 63.353 63.100 -0.090 0.000 0.780 398 P CB 0.651 32.302 31.700 -0.082 0.000 0.901 399 D N -2.078 118.259 120.400 -0.104 0.000 2.603 399 D HA -0.168 4.463 4.640 -0.015 0.000 0.180 399 D C 0.312 176.533 176.300 -0.133 0.000 0.972 399 D CA 1.940 55.879 54.000 -0.103 0.000 1.022 399 D CB -1.837 38.916 40.800 -0.078 0.000 1.079 399 D HN 0.543 nan 8.370 nan 0.000 0.455 400 A N 0.080 122.798 122.820 -0.170 0.000 2.287 400 A HA 0.712 5.023 4.320 -0.015 0.000 0.273 400 A C 0.643 178.002 177.584 -0.374 0.000 1.091 400 A CA 0.544 52.422 52.037 -0.265 0.000 0.817 400 A CB 1.000 19.827 19.000 -0.288 0.000 1.069 400 A HN 0.553 nan 8.150 nan 0.000 0.492 401 S N 0.329 115.729 115.700 -0.500 0.000 2.549 401 S HA 0.749 5.210 4.470 -0.015 0.000 0.280 401 S C -1.010 173.175 174.600 -0.692 0.000 1.109 401 S CA -0.806 57.104 58.200 -0.483 0.000 0.905 401 S CB 1.213 64.274 63.200 -0.231 0.000 1.081 401 S HN 0.743 nan 8.310 nan 0.000 0.477 402 H N 0.660 119.631 119.070 -0.164 0.000 2.747 402 H HA 0.673 5.220 4.556 -0.015 0.000 0.371 402 H C -0.800 174.498 175.328 -0.050 0.000 1.161 402 H CA -0.590 55.347 56.048 -0.186 0.000 1.167 402 H CB 2.122 31.700 29.762 -0.306 0.000 1.732 402 H HN 0.739 nan 8.280 nan 0.000 0.544 403 T N 1.425 116.048 114.554 0.114 0.000 2.879 403 T HA 0.325 4.666 4.350 -0.015 0.000 0.290 403 T C -0.673 174.067 174.700 0.067 0.000 0.993 403 T CA -0.319 61.821 62.100 0.066 0.000 0.975 403 T CB 1.019 69.894 68.868 0.012 0.000 0.981 403 T HN 0.572 nan 8.240 nan 0.000 0.439 404 C N 3.024 122.354 119.300 0.049 0.000 2.626 404 C HA 0.863 5.314 4.460 -0.015 0.000 0.310 404 C C 0.093 175.044 174.990 -0.065 0.000 1.191 404 C CA -0.444 58.581 59.018 0.012 0.000 1.517 404 C CB 0.183 27.965 27.740 0.070 0.000 2.102 404 C HN 1.073 nan 8.230 nan 0.000 0.479 405 A N 5.219 127.949 122.820 -0.150 0.000 2.328 405 A HA 0.747 5.058 4.320 -0.015 0.000 0.284 405 A C -0.324 177.173 177.584 -0.145 0.000 1.160 405 A CA -0.345 51.545 52.037 -0.245 0.000 0.818 405 A CB 0.205 18.942 19.000 -0.438 0.000 1.087 405 A HN 1.028 nan 8.150 nan 0.000 0.504 406 I N -1.128 119.373 120.570 -0.114 0.000 2.797 406 I HA 0.631 4.792 4.170 -0.015 0.000 0.307 406 I C -1.319 174.766 176.117 -0.053 0.000 1.033 406 I CA -1.001 60.237 61.300 -0.103 0.000 1.071 406 I CB 2.366 40.211 38.000 -0.259 0.000 1.255 406 I HN 0.318 nan 8.210 nan 0.000 0.445 407 D N 4.496 124.882 120.400 -0.024 0.000 2.441 407 D HA 0.378 5.009 4.640 -0.015 0.000 0.231 407 D C -0.536 175.802 176.300 0.064 0.000 1.073 407 D CA -0.140 53.913 54.000 0.089 0.000 0.850 407 D CB 2.408 43.306 40.800 0.165 0.000 1.062 407 D HN 0.250 nan 8.370 nan 0.000 0.524 408 V N 2.471 122.454 119.914 0.115 0.000 2.439 408 V HA 0.037 4.148 4.120 -0.015 0.000 0.282 408 V C 0.935 177.205 176.094 0.294 0.000 1.039 408 V CA -0.371 61.990 62.300 0.102 0.000 0.913 408 V CB 1.779 33.565 31.823 -0.061 0.000 0.983 408 V HN 0.363 nan 8.190 nan 0.000 0.460 409 D N 2.975 123.583 120.400 0.345 0.000 2.312 409 D HA 0.052 4.682 4.640 -0.015 0.000 0.211 409 D C 0.031 176.609 176.300 0.463 0.000 0.964 409 D CA 1.206 55.434 54.000 0.380 0.000 0.877 409 D CB 0.070 41.068 40.800 0.329 0.000 0.924 409 D HN 0.532 nan 8.370 nan 0.000 0.515 410 F N -1.857 118.172 119.950 0.132 0.000 2.643 410 F HA 0.495 5.012 4.527 -0.015 0.000 0.314 410 F C -0.796 174.641 175.800 -0.604 0.000 1.096 410 F CA -1.626 56.291 58.000 -0.138 0.000 0.953 410 F CB 0.723 39.657 39.000 -0.108 0.000 1.345 410 F HN -0.456 nan 8.300 nan 0.000 0.468 411 N N 1.536 119.580 118.700 -1.093 0.000 2.439 411 N HA 0.236 4.967 4.740 -0.015 0.000 0.243 411 N C 0.713 175.842 175.510 -0.635 0.000 1.088 411 N CA -0.148 52.118 53.050 -1.306 0.000 0.940 411 N CB 1.395 39.154 38.487 -1.213 0.000 1.180 411 N HN 0.626 nan 8.380 nan 0.000 0.505 412 V N 2.190 121.693 119.914 -0.685 0.000 2.667 412 V HA 0.140 4.251 4.120 -0.015 0.000 0.252 412 V C 1.590 177.577 176.094 -0.178 0.000 1.065 412 V CA 0.860 62.902 62.300 -0.429 0.000 1.083 412 V CB -1.643 29.860 31.823 -0.534 0.000 0.692 412 V HN 0.837 nan 8.190 nan 0.000 0.468 413 G N 0.448 109.154 108.800 -0.157 0.000 2.645 413 G HA2 -0.324 3.626 3.960 -0.015 0.000 0.239 413 G HA3 -0.324 3.626 3.960 -0.015 0.000 0.239 413 G C -0.045 174.832 174.900 -0.038 0.000 1.331 413 G CA 0.143 45.210 45.100 -0.055 0.000 0.890 413 G HN 0.561 nan 8.290 nan 0.000 0.572 414 K N 0.124 120.530 120.400 0.011 0.000 2.466 414 K HA 0.148 4.459 4.320 -0.015 0.000 0.278 414 K C 0.501 176.999 176.600 -0.170 0.000 1.048 414 K CA 0.126 56.409 56.287 -0.006 0.000 1.088 414 K CB -0.251 32.306 32.500 0.094 0.000 0.884 414 K HN 0.369 nan 8.250 nan 0.000 0.478 415 I N 5.598 125.850 120.570 -0.529 0.000 2.337 415 I HA -0.032 4.129 4.170 -0.015 0.000 0.291 415 I C 1.350 177.430 176.117 -0.062 0.000 1.046 415 I CA -0.229 60.849 61.300 -0.370 0.000 1.324 415 I CB 1.395 39.090 38.000 -0.508 0.000 1.409 415 I HN 0.633 nan 8.210 nan 0.000 0.494 416 Q N 4.660 124.489 119.800 0.049 0.000 2.339 416 Q HA 0.188 4.519 4.340 -0.015 0.000 0.205 416 Q C 0.198 176.337 176.000 0.230 0.000 0.925 416 Q CA 0.746 56.639 55.803 0.150 0.000 0.898 416 Q CB 0.603 29.406 28.738 0.107 0.000 1.013 416 Q HN 0.546 nan 8.270 nan 0.000 0.504 417 K N -0.590 119.854 120.400 0.073 0.000 2.610 417 K HA 0.349 4.660 4.320 -0.015 0.000 0.278 417 K C -1.632 174.678 176.600 -0.483 0.000 0.964 417 K CA -0.477 55.713 56.287 -0.162 0.000 0.859 417 K CB 2.140 34.556 32.500 -0.139 0.000 1.434 417 K HN -0.075 nan 8.250 nan 0.000 0.410 418 V N -1.125 118.328 119.914 -0.768 0.000 2.914 418 V HA 0.722 4.833 4.120 -0.015 0.000 0.314 418 V C -1.301 174.610 176.094 -0.306 0.000 1.084 418 V CA -0.779 61.218 62.300 -0.505 0.000 0.963 418 V CB 1.901 33.326 31.823 -0.664 0.000 1.025 418 V HN 0.691 nan 8.190 nan 0.000 0.432 419 K N 2.762 123.112 120.400 -0.084 0.000 2.371 419 K HA 0.663 4.974 4.320 -0.015 0.000 0.251 419 K C -1.723 174.950 176.600 0.121 0.000 0.934 419 K CA -0.394 55.878 56.287 -0.026 0.000 0.798 419 K CB 2.812 35.275 32.500 -0.061 0.000 1.204 419 K HN 0.784 nan 8.250 nan 0.000 0.427 420 F N 3.446 123.384 119.950 -0.020 0.000 2.520 420 F HA 0.626 5.144 4.527 -0.015 0.000 0.322 420 F C -1.705 174.142 175.800 0.079 0.000 1.103 420 F CA -0.926 57.100 58.000 0.043 0.000 0.926 420 F CB 1.037 40.065 39.000 0.046 0.000 1.154 420 F HN 0.399 nan 8.300 nan 0.000 0.453 421 L N 7.588 128.435 121.223 -0.628 0.000 2.464 421 L HA 0.493 4.824 4.340 -0.015 0.000 0.266 421 L C -1.762 174.794 176.870 -0.524 0.000 0.965 421 L CA -0.389 54.173 54.840 -0.463 0.000 0.833 421 L CB 1.470 43.396 42.059 -0.221 0.000 1.296 421 L HN 0.855 nan 8.230 nan 0.000 0.405 422 W N 4.741 125.761 121.300 -0.467 0.000 2.844 422 W HA 0.652 5.302 4.660 -0.015 0.000 0.340 422 W C -1.893 174.593 176.519 -0.056 0.000 1.093 422 W CA -0.925 56.283 57.345 -0.228 0.000 1.212 422 W CB 1.422 30.808 29.460 -0.125 0.000 1.422 422 W HN 0.747 nan 8.180 nan 0.000 0.515 423 N N 0.717 119.394 118.700 -0.039 0.000 2.425 423 N HA 0.503 5.234 4.740 -0.015 0.000 0.289 423 N C -0.663 174.898 175.510 0.084 0.000 1.074 423 N CA -0.754 52.114 53.050 -0.303 0.000 0.905 423 N CB 1.834 40.191 38.487 -0.216 0.000 1.586 423 N HN 0.683 nan 8.380 nan 0.000 0.490 431 E N 2.541 122.790 120.200 0.082 0.000 2.916 431 E HA 0.468 4.809 4.350 -0.015 0.000 0.217 431 E C -2.512 174.168 176.600 0.132 0.000 1.100 431 E CA -1.416 55.044 56.400 0.099 0.000 0.891 431 E CB 0.896 30.636 29.700 0.067 0.000 1.311 431 E HN 0.675 nan 8.360 nan 0.000 0.421 432 P HA 0.492 nan 4.420 nan 0.000 0.283 432 P C -0.929 176.550 177.300 0.299 0.000 1.278 432 P CA -0.713 62.506 63.100 0.198 0.000 0.834 432 P CB 1.516 33.311 31.700 0.159 0.000 1.150 433 K N 0.361 120.877 120.400 0.193 0.000 2.578 433 K HA 0.631 4.942 4.320 -0.015 0.000 0.250 433 K C -1.490 175.169 176.600 0.099 0.000 0.955 433 K CA -0.551 55.869 56.287 0.221 0.000 0.825 433 K CB 1.075 33.662 32.500 0.146 0.000 1.151 433 K HN 0.448 nan 8.250 nan 0.000 0.432 434 L N 2.192 123.490 121.223 0.124 0.000 2.445 434 L HA 0.820 5.151 4.340 -0.015 0.000 0.262 434 L C -0.822 176.120 176.870 0.121 0.000 0.974 434 L CA -0.269 54.507 54.840 -0.106 0.000 0.822 434 L CB 2.005 43.688 42.059 -0.627 0.000 1.339 434 L HN 0.711 nan 8.230 nan 0.000 0.409 435 G N 2.027 110.835 108.800 0.014 0.000 3.086 435 G HA2 0.797 4.748 3.960 -0.015 0.000 0.282 435 G HA3 0.797 4.748 3.960 -0.015 0.000 0.282 435 G C -1.819 172.744 174.900 -0.562 0.000 1.343 435 G CA -0.310 44.741 45.100 -0.080 0.000 0.895 435 G HN 0.856 nan 8.290 nan 0.000 0.557 436 A N -0.327 122.044 122.820 -0.748 0.000 2.311 436 A HA 0.634 4.945 4.320 -0.015 0.000 0.306 436 A C 0.918 178.317 177.584 -0.309 0.000 1.189 436 A CA 0.127 51.735 52.037 -0.715 0.000 0.791 436 A CB 1.363 19.752 19.000 -1.018 0.000 1.172 436 A HN 0.704 nan 8.150 nan 0.000 0.481 437 S N 1.467 117.043 115.700 -0.207 0.000 2.356 437 S HA -0.070 4.391 4.470 -0.015 0.000 0.223 437 S C 0.768 175.329 174.600 -0.064 0.000 1.032 437 S CA 1.249 59.384 58.200 -0.107 0.000 1.005 437 S CB -0.076 63.071 63.200 -0.088 0.000 0.867 437 S HN 0.806 nan 8.310 nan 0.000 0.449 438 Q N -0.859 118.901 119.800 -0.065 0.000 2.377 438 Q HA 0.637 4.968 4.340 -0.015 0.000 0.279 438 Q C -1.759 174.254 176.000 0.023 0.000 1.049 438 Q CA -0.310 55.494 55.803 0.001 0.000 0.825 438 Q CB 2.473 31.214 28.738 0.005 0.000 1.401 438 Q HN 0.210 nan 8.270 nan 0.000 0.404 439 I N 0.998 121.640 120.570 0.120 0.000 2.498 439 I HA 0.408 4.569 4.170 -0.015 0.000 0.290 439 I C -0.758 175.519 176.117 0.268 0.000 1.032 439 I CA -0.433 60.969 61.300 0.170 0.000 1.073 439 I CB 2.492 40.585 38.000 0.155 0.000 1.251 439 I HN 0.456 nan 8.210 nan 0.000 0.426 440 T N 5.303 119.978 114.554 0.201 0.000 2.797 440 T HA 0.575 4.916 4.350 -0.015 0.000 0.279 440 T C -0.533 174.317 174.700 0.249 0.000 0.991 440 T CA -0.493 61.733 62.100 0.210 0.000 0.979 440 T CB 1.794 70.732 68.868 0.118 0.000 0.943 440 T HN 0.158 nan 8.240 nan 0.000 0.444 441 V N 3.595 123.716 119.914 0.344 0.000 2.487 441 V HA 0.500 4.611 4.120 -0.015 0.000 0.298 441 V C -0.344 175.997 176.094 0.412 0.000 1.028 441 V CA -0.789 61.727 62.300 0.360 0.000 0.860 441 V CB 1.839 33.881 31.823 0.365 0.000 0.991 441 V HN 0.833 nan 8.190 nan 0.000 0.427 442 Q N 2.821 122.854 119.800 0.388 0.000 2.333 442 Q HA 0.597 4.927 4.340 -0.015 0.000 0.267 442 Q C -0.115 176.174 176.000 0.482 0.000 1.012 442 Q CA -0.446 55.587 55.803 0.384 0.000 0.824 442 Q CB 1.980 30.925 28.738 0.345 0.000 1.290 442 Q HN 0.923 nan 8.270 nan 0.000 0.449 443 S N 1.881 117.800 115.700 0.365 0.000 2.632 443 S HA 0.431 4.892 4.470 -0.015 0.000 0.267 443 S C 0.937 175.520 174.600 -0.028 0.000 1.276 443 S CA -0.150 58.107 58.200 0.095 0.000 0.998 443 S CB 1.404 64.653 63.200 0.080 0.000 0.953 443 S HN 0.810 nan 8.310 nan 0.000 0.547 444 G N 0.041 108.797 108.800 -0.074 0.000 2.396 444 G HA2 -0.071 3.880 3.960 -0.015 0.000 0.214 444 G HA3 -0.071 3.880 3.960 -0.015 0.000 0.214 444 G C 1.147 176.030 174.900 -0.028 0.000 1.166 444 G CA 0.586 45.614 45.100 -0.120 0.000 0.793 444 G HN 0.856 nan 8.290 nan 0.000 0.533 445 E N 1.104 121.322 120.200 0.029 0.000 2.033 445 E HA -0.203 4.138 4.350 -0.015 0.000 0.199 445 E C 1.933 178.534 176.600 0.002 0.000 1.011 445 E CA 1.948 58.365 56.400 0.028 0.000 0.815 445 E CB 0.038 29.814 29.700 0.127 0.000 0.755 445 E HN 0.549 nan 8.360 nan 0.000 0.451 446 D N -2.842 117.566 120.400 0.015 0.000 2.423 446 D HA 0.152 4.782 4.640 -0.015 0.000 0.212 446 D C 1.228 177.512 176.300 -0.027 0.000 1.060 446 D CA 0.706 54.708 54.000 0.004 0.000 0.872 446 D CB 0.511 41.328 40.800 0.029 0.000 1.012 446 D HN 0.360 nan 8.370 nan 0.000 0.503 447 G N -0.053 108.720 108.800 -0.045 0.000 2.157 447 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.239 447 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.239 447 G C 0.314 175.185 174.900 -0.048 0.000 0.982 447 G CA 0.155 45.208 45.100 -0.078 0.000 0.650 447 G HN 0.414 nan 8.290 nan 0.000 0.527 448 T N 1.334 115.856 114.554 -0.053 0.000 2.934 448 T HA 0.381 4.722 4.350 -0.015 0.000 0.306 448 T C 0.234 174.793 174.700 -0.234 0.000 1.042 448 T CA 0.558 62.548 62.100 -0.184 0.000 1.145 448 T CB 1.328 70.038 68.868 -0.264 0.000 0.982 448 T HN 0.408 nan 8.240 nan 0.000 0.544 449 E N 1.654 121.674 120.200 -0.299 0.000 2.151 449 E HA 0.331 4.671 4.350 -0.015 0.000 0.275 449 E C -1.129 175.246 176.600 -0.376 0.000 0.936 449 E CA -0.577 55.708 56.400 -0.191 0.000 0.777 449 E CB 1.040 30.701 29.700 -0.065 0.000 1.108 449 E HN 0.580 nan 8.360 nan 0.000 0.401 450 Y N 1.762 122.083 120.300 0.035 0.000 2.352 450 Y HA 0.367 4.908 4.550 -0.015 0.000 0.339 450 Y C -0.028 175.723 175.900 -0.248 0.000 0.992 450 Y CA -1.061 56.964 58.100 -0.125 0.000 1.100 450 Y CB 1.227 39.696 38.460 0.014 0.000 1.192 450 Y HN 0.384 nan 8.280 nan 0.000 0.458 451 N N 2.503 120.982 118.700 -0.369 0.000 2.314 451 N HA 0.616 5.347 4.740 -0.015 0.000 0.304 451 N C -1.519 173.619 175.510 -0.620 0.000 1.073 451 N CA -0.775 52.095 53.050 -0.299 0.000 0.822 451 N CB 1.412 39.828 38.487 -0.119 0.000 1.280 451 N HN 0.366 nan 8.380 nan 0.000 0.489 452 F N -0.462 119.529 119.950 0.068 0.000 2.620 452 F HA 0.697 5.214 4.527 -0.015 0.000 0.320 452 F C -0.290 175.527 175.800 0.028 0.000 1.069 452 F CA -0.708 57.323 58.000 0.051 0.000 0.953 452 F CB 1.642 40.655 39.000 0.023 0.000 1.322 452 F HN 0.197 nan 8.300 nan 0.000 0.479 453 c N 0.425 119.167 118.600 0.237 0.000 2.985 453 c HA 0.836 5.397 4.570 -0.015 0.000 0.314 453 c C -0.928 173.251 174.090 0.149 0.000 1.215 453 c CA -0.864 55.550 56.329 0.142 0.000 1.414 453 c CB 1.662 44.243 42.510 0.120 0.000 1.842 453 c HN 0.807 nan 8.230 nan 0.000 0.477 454 S N 0.178 115.928 115.700 0.084 0.000 2.558 454 S HA 0.355 4.816 4.470 -0.015 0.000 0.277 454 S C 0.035 174.660 174.600 0.041 0.000 1.143 454 S CA -0.426 57.830 58.200 0.093 0.000 0.865 454 S CB 1.841 65.066 63.200 0.042 0.000 1.102 454 S HN 0.753 nan 8.310 nan 0.000 0.454 455 S N 0.843 116.577 115.700 0.058 0.000 2.540 455 S HA 0.178 4.639 4.470 -0.015 0.000 0.218 455 S C 0.137 174.752 174.600 0.026 0.000 0.977 455 S CA -0.188 58.029 58.200 0.029 0.000 0.918 455 S CB 0.010 63.229 63.200 0.032 0.000 0.806 455 S HN 0.610 nan 8.310 nan 0.000 0.496 456 D N 3.015 123.439 120.400 0.040 0.000 2.358 456 D HA 0.334 4.965 4.640 -0.015 0.000 0.244 456 D C 0.191 176.512 176.300 0.035 0.000 1.163 456 D CA 0.513 54.542 54.000 0.048 0.000 0.945 456 D CB 1.108 41.953 40.800 0.074 0.000 1.152 456 D HN 0.230 nan 8.370 nan 0.000 0.451 457 T N -1.949 112.644 114.554 0.065 0.000 3.089 457 T HA 0.452 4.793 4.350 -0.015 0.000 0.340 457 T C 0.053 174.849 174.700 0.160 0.000 1.008 457 T CA -0.944 61.210 62.100 0.090 0.000 1.096 457 T CB 0.038 68.935 68.868 0.049 0.000 1.024 457 T HN 0.193 nan 8.240 nan 0.000 0.477 458 V N 0.523 120.582 119.914 0.242 0.000 3.170 458 V HA 0.639 4.750 4.120 -0.015 0.000 0.309 458 V C 0.455 176.778 176.094 0.381 0.000 1.071 458 V CA -0.890 61.564 62.300 0.256 0.000 1.063 458 V CB 0.667 32.622 31.823 0.220 0.000 1.123 458 V HN 0.826 nan 8.190 nan 0.000 0.464 459 E N -0.088 120.262 120.200 0.250 0.000 2.385 459 E HA 0.236 4.577 4.350 -0.015 0.000 0.254 459 E C -0.144 176.421 176.600 -0.059 0.000 1.228 459 E CA -0.597 55.941 56.400 0.230 0.000 0.956 459 E CB 0.572 30.330 29.700 0.097 0.000 1.116 459 E HN 0.867 nan 8.360 nan 0.000 0.507 460 E N 1.186 121.152 120.200 -0.391 0.000 2.465 460 E HA -0.157 4.184 4.350 -0.015 0.000 0.260 460 E C -0.557 175.723 176.600 -0.533 0.000 0.980 460 E CA 0.064 55.872 56.400 -0.986 0.000 0.927 460 E CB 0.134 29.365 29.700 -0.781 0.000 0.934 460 E HN 0.378 nan 8.360 nan 0.000 0.459 461 N N 2.144 120.517 118.700 -0.545 0.000 2.738 461 N HA -0.152 4.579 4.740 -0.015 0.000 0.249 461 N C -1.830 173.567 175.510 -0.189 0.000 1.047 461 N CA 0.912 53.783 53.050 -0.299 0.000 0.707 461 N CB -0.864 37.487 38.487 -0.226 0.000 0.937 461 N HN 0.228 nan 8.380 nan 0.000 0.545 462 V N 0.995 120.812 119.914 -0.161 0.000 2.577 462 V HA 0.368 4.479 4.120 -0.015 0.000 0.303 462 V C 0.736 176.820 176.094 -0.017 0.000 1.042 462 V CA -0.760 61.505 62.300 -0.059 0.000 0.872 462 V CB 2.256 34.075 31.823 -0.008 0.000 0.998 462 V HN 0.122 nan 8.190 nan 0.000 0.423 463 L N 4.496 125.711 121.223 -0.013 0.000 2.485 463 L HA 0.288 4.619 4.340 -0.015 0.000 0.279 463 L C 0.595 177.483 176.870 0.030 0.000 1.124 463 L CA 0.374 55.216 54.840 0.004 0.000 0.888 463 L CB 0.572 42.624 42.059 -0.012 0.000 1.217 463 L HN 0.726 nan 8.230 nan 0.000 0.464 464 Q N 2.657 122.517 119.800 0.101 0.000 2.267 464 Q HA 0.238 4.568 4.340 -0.015 0.000 0.255 464 Q C -0.717 175.269 176.000 -0.023 0.000 0.923 464 Q CA -0.474 55.389 55.803 0.099 0.000 0.925 464 Q CB 1.257 30.142 28.738 0.246 0.000 1.195 464 Q HN 0.581 nan 8.270 nan 0.000 0.417 465 S N 3.589 119.207 115.700 -0.137 0.000 2.525 465 S HA 0.516 4.977 4.470 -0.015 0.000 0.278 465 S C -0.777 173.460 174.600 -0.604 0.000 1.234 465 S CA -0.557 57.416 58.200 -0.378 0.000 1.058 465 S CB 0.693 63.663 63.200 -0.385 0.000 0.983 465 S HN 0.479 nan 8.310 nan 0.000 0.495 466 L N 2.810 123.631 121.223 -0.670 0.000 2.381 466 L HA 0.594 4.925 4.340 -0.015 0.000 0.268 466 L C -1.259 175.332 176.870 -0.465 0.000 0.997 466 L CA -0.462 54.052 54.840 -0.542 0.000 0.818 466 L CB 1.220 43.172 42.059 -0.178 0.000 1.310 466 L HN 0.622 nan 8.230 nan 0.000 0.416 467 Y N 1.063 121.500 120.300 0.228 0.000 2.524 467 Y HA 0.602 5.143 4.550 -0.015 0.000 0.344 467 Y C -2.217 173.871 175.900 0.313 0.000 1.012 467 Y CA -3.053 55.212 58.100 0.275 0.000 1.068 467 Y CB 0.738 39.271 38.460 0.123 0.000 1.249 467 Y HN 0.399 nan 8.280 nan 0.000 0.468 468 P HA -0.018 nan 4.420 nan 0.000 0.261 468 P C -0.709 176.617 177.300 0.043 0.000 1.173 468 P CA 0.162 63.291 63.100 0.047 0.000 0.760 468 P CB 0.093 31.842 31.700 0.083 0.000 0.783 469 c N 0.000 118.572 118.600 -0.046 0.000 2.653 469 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 469 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 469 c CB 0.000 42.524 42.510 0.023 0.000 2.134 469 c HN 0.000 nan 8.230 nan 0.000 0.568