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 3ooq_1_C DATA FIRST_RESID 6 DATA SEQUENCE KILFKNATVF PITSRPFKGD VLVSNGKVEK VGENIEDPDA EIVDLTGKFL DATA SEQUENCE FPGFVDAHSH IGLFEEGVGY YYSDGNEATD PVTPHVKALD GFNPQDPAIE DATA SEQUENCE RALAGGVTSV XIVPGSANPV GGQGSVIKFR SIIVEECIVK DPAGLKXAFG DATA SEQUENCE ENPKRVYGER KQTPSTRXGT AGVIRDYFTK VKNYXKKKEL AQKEGKEFTE DATA SEQUENCE TDLKXEVGEX VLRKKIPARX HAHRADDILT AIRIAEEFGF NLVIEHGTEA DATA SEQUENCE YKISKVLAEK KIPVVVGPLL TFRTKLELKD LTXETIAKLL KDGVLIALXC DATA SEQUENCE DHPVIPLEFA TVQAATAXRY GAKEEDLLKI LTVNPAKILG LEDRIGSIEP DATA SEQUENCE GKDADLVVWS GHPFDXKSVV ERVYIDGVEV FRRE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.526 176.600 -0.123 0.000 0.988 6 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 6 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 7 I N 4.401 124.856 120.570 -0.191 0.000 2.436 7 I HA 0.364 4.534 4.170 0.000 0.000 0.289 7 I C -1.079 174.752 176.117 -0.476 0.000 1.010 7 I CA -1.144 59.924 61.300 -0.386 0.000 1.098 7 I CB 1.636 39.300 38.000 -0.560 0.000 1.266 7 I HN 0.356 nan 8.210 nan 0.000 0.434 8 L N 7.752 128.700 121.223 -0.460 0.000 2.294 8 L HA 0.539 4.879 4.340 0.000 0.000 0.283 8 L C -1.195 175.440 176.870 -0.391 0.000 1.015 8 L CA -0.114 54.530 54.840 -0.327 0.000 0.831 8 L CB 0.445 42.411 42.059 -0.155 0.000 1.217 8 L HN 0.220 nan 8.230 nan 0.000 0.420 9 F N 4.722 124.629 119.950 -0.072 0.000 2.424 9 F HA 0.467 4.994 4.527 0.000 0.000 0.356 9 F C 0.638 176.411 175.800 -0.045 0.000 1.110 9 F CA -0.260 57.702 58.000 -0.062 0.000 1.161 9 F CB 0.686 39.636 39.000 -0.084 0.000 1.115 9 F HN 0.259 nan 8.300 nan 0.000 0.507 10 K N 3.271 123.746 120.400 0.124 0.000 2.292 10 K HA 0.280 4.600 4.320 0.000 0.000 0.257 10 K C -0.154 176.475 176.600 0.048 0.000 0.940 10 K CA -0.716 55.607 56.287 0.060 0.000 0.811 10 K CB 1.559 34.078 32.500 0.031 0.000 1.120 10 K HN 0.643 nan 8.250 nan 0.000 0.428 11 N N -0.354 118.353 118.700 0.011 0.000 2.776 11 N HA -0.179 4.561 4.740 0.000 0.000 0.249 11 N C -0.470 175.026 175.510 -0.023 0.000 1.111 11 N CA 0.982 54.027 53.050 -0.007 0.000 0.711 11 N CB -1.243 37.255 38.487 0.018 0.000 1.065 11 N HN 0.755 nan 8.380 nan 0.000 0.556 12 A N -0.008 122.776 122.820 -0.062 0.000 2.271 12 A HA 0.554 4.874 4.320 0.000 0.000 0.288 12 A C 0.656 178.100 177.584 -0.233 0.000 1.094 12 A CA 0.022 52.010 52.037 -0.082 0.000 0.828 12 A CB 0.478 19.433 19.000 -0.075 0.000 1.091 12 A HN 0.142 nan 8.150 nan 0.000 0.493 13 T N 1.793 116.179 114.554 -0.280 0.000 2.776 13 T HA 0.366 4.716 4.350 0.000 0.000 0.292 13 T C -0.016 174.362 174.700 -0.536 0.000 0.921 13 T CA -0.029 61.749 62.100 -0.537 0.000 1.038 13 T CB -0.352 67.996 68.868 -0.867 0.000 0.910 13 T HN 0.374 nan 8.240 nan 0.000 0.536 14 V N 4.713 124.193 119.914 -0.724 0.000 2.498 14 V HA 0.348 4.468 4.120 0.000 0.000 0.279 14 V C -0.210 175.496 176.094 -0.647 0.000 1.048 14 V CA -0.518 61.393 62.300 -0.649 0.000 0.967 14 V CB 0.455 31.754 31.823 -0.874 0.000 0.988 14 V HN 0.722 nan 8.190 nan 0.000 0.473 15 F N 6.289 125.847 119.950 -0.654 0.000 2.359 15 F HA 0.417 4.944 4.527 0.000 0.000 0.370 15 F C -1.762 173.838 175.800 -0.334 0.000 1.077 15 F CA -2.121 55.511 58.000 -0.614 0.000 1.136 15 F CB 1.535 39.737 39.000 -1.329 0.000 1.387 15 F HN 0.406 nan 8.300 nan 0.000 0.468 16 P HA -0.032 nan 4.420 nan 0.000 0.236 16 P C 1.064 178.399 177.300 0.058 0.000 1.177 16 P CA 0.708 63.828 63.100 0.034 0.000 0.773 16 P CB 0.498 32.247 31.700 0.081 0.000 0.878 17 I N -2.719 117.900 120.570 0.082 0.000 4.205 17 I HA -0.357 3.813 4.170 0.000 0.000 0.094 17 I C 1.601 177.769 176.117 0.086 0.000 0.521 17 I CA 2.534 63.907 61.300 0.122 0.000 1.179 17 I CB -2.916 35.175 38.000 0.153 0.000 1.046 17 I HN 0.157 nan 8.210 nan 0.000 0.179 18 T N -0.549 114.042 114.554 0.061 0.000 3.085 18 T HA 0.224 4.574 4.350 0.000 0.000 0.263 18 T C 0.751 175.463 174.700 0.021 0.000 1.127 18 T CA 0.957 63.082 62.100 0.042 0.000 1.103 18 T CB -0.098 68.789 68.868 0.033 0.000 0.921 18 T HN 0.730 nan 8.240 nan 0.000 0.510 19 S N 0.752 116.460 115.700 0.014 0.000 2.685 19 S HA 0.614 5.084 4.470 0.000 0.000 0.282 19 S C -0.517 174.076 174.600 -0.012 0.000 1.159 19 S CA -1.550 56.642 58.200 -0.013 0.000 0.833 19 S CB 1.771 64.936 63.200 -0.058 0.000 1.151 19 S HN 0.637 nan 8.310 nan 0.000 0.485 20 R N 0.093 120.571 120.500 -0.036 0.000 2.594 20 R HA 0.433 4.773 4.340 0.000 0.000 0.272 20 R C -2.638 173.603 176.300 -0.097 0.000 1.074 20 R CA -1.118 54.949 56.100 -0.056 0.000 1.105 20 R CB -0.924 29.347 30.300 -0.049 0.000 1.008 20 R HN 0.340 nan 8.270 nan 0.000 0.472 21 P HA 0.043 nan 4.420 nan 0.000 0.269 21 P C -0.886 176.285 177.300 -0.214 0.000 1.217 21 P CA 0.103 62.844 63.100 -0.599 0.000 0.783 21 P CB 0.215 31.048 31.700 -1.444 0.000 0.898 22 F N -2.509 117.162 119.950 -0.464 0.000 2.719 22 F HA 0.554 5.081 4.527 0.000 0.000 0.309 22 F C -1.046 174.602 175.800 -0.253 0.000 1.138 22 F CA -1.691 56.136 58.000 -0.289 0.000 0.943 22 F CB 1.184 40.065 39.000 -0.199 0.000 1.304 22 F HN 0.064 nan 8.300 nan 0.000 0.445 23 K N 1.636 121.924 120.400 -0.187 0.000 2.316 23 K HA 0.682 5.002 4.320 0.000 0.000 0.289 23 K C -0.032 176.473 176.600 -0.158 0.000 1.070 23 K CA 0.478 56.625 56.287 -0.234 0.000 0.928 23 K CB 0.442 32.887 32.500 -0.091 0.000 1.039 23 K HN 1.148 nan 8.250 nan 0.000 0.480 24 G N 2.747 111.350 108.800 -0.329 0.000 2.364 24 G HA2 0.172 4.132 3.960 0.000 0.000 0.286 24 G HA3 0.172 4.132 3.960 0.000 0.000 0.286 24 G C -1.792 173.027 174.900 -0.135 0.000 1.241 24 G CA -0.697 44.333 45.100 -0.117 0.000 0.887 24 G HN 0.536 nan 8.290 nan 0.000 0.484 25 D N -0.729 119.677 120.400 0.011 0.000 2.527 25 D HA 0.655 5.295 4.640 0.000 0.000 0.233 25 D C -0.809 175.541 176.300 0.083 0.000 1.063 25 D CA -0.308 53.718 54.000 0.043 0.000 0.880 25 D CB 2.407 43.243 40.800 0.060 0.000 1.457 25 D HN 0.334 nan 8.370 nan 0.000 0.475 26 V N 1.530 121.515 119.914 0.118 0.000 2.577 26 V HA 0.322 4.442 4.120 0.000 0.000 0.303 26 V C -0.823 175.363 176.094 0.154 0.000 1.042 26 V CA -0.829 61.559 62.300 0.147 0.000 0.872 26 V CB 2.012 33.926 31.823 0.151 0.000 0.998 26 V HN 0.346 nan 8.190 nan 0.000 0.423 27 L N 6.426 127.699 121.223 0.082 0.000 2.295 27 L HA 0.786 5.126 4.340 0.000 0.000 0.285 27 L C -0.574 176.315 176.870 0.032 0.000 1.035 27 L CA 0.083 54.935 54.840 0.021 0.000 0.806 27 L CB 1.720 43.780 42.059 0.002 0.000 1.214 27 L HN 0.448 nan 8.230 nan 0.000 0.426 28 V N 4.319 124.228 119.914 -0.009 0.000 2.495 28 V HA 0.855 4.975 4.120 0.000 0.000 0.298 28 V C -0.413 175.669 176.094 -0.020 0.000 1.031 28 V CA -0.121 62.186 62.300 0.011 0.000 0.871 28 V CB 1.808 33.658 31.823 0.045 0.000 0.988 28 V HN 0.973 nan 8.190 nan 0.000 0.432 29 S N 2.869 118.569 115.700 0.000 0.000 2.550 29 S HA 0.497 4.967 4.470 0.000 0.000 0.270 29 S C -0.405 174.201 174.600 0.010 0.000 1.145 29 S CA -0.808 57.391 58.200 -0.002 0.000 0.852 29 S CB 1.706 64.900 63.200 -0.009 0.000 1.119 29 S HN 0.756 nan 8.310 nan 0.000 0.465 30 N N 0.983 119.690 118.700 0.011 0.000 2.716 30 N HA -0.193 4.547 4.740 0.000 0.000 0.250 30 N C 1.063 176.587 175.510 0.024 0.000 1.033 30 N CA 1.676 54.736 53.050 0.017 0.000 0.727 30 N CB -1.722 36.772 38.487 0.012 0.000 0.950 30 N HN 2.075 nan 8.380 nan 0.000 0.541 31 G N -1.721 107.099 108.800 0.034 0.000 2.168 31 G HA2 -0.374 3.586 3.960 0.000 0.000 0.263 31 G HA3 -0.374 3.586 3.960 0.000 0.000 0.263 31 G C 0.100 175.026 174.900 0.043 0.000 0.977 31 G CA 1.179 46.306 45.100 0.046 0.000 0.659 31 G HN 0.595 nan 8.290 nan 0.000 0.533 32 K N -0.840 119.581 120.400 0.035 0.000 2.395 32 K HA 0.643 4.963 4.320 0.000 0.000 0.247 32 K C 0.132 176.753 176.600 0.036 0.000 0.973 32 K CA -0.941 55.366 56.287 0.032 0.000 0.828 32 K CB 2.630 35.144 32.500 0.024 0.000 1.272 32 K HN 0.021 nan 8.250 nan 0.000 0.439 33 V N 2.793 122.729 119.914 0.036 0.000 2.446 33 V HA -0.019 4.101 4.120 0.000 0.000 0.276 33 V C 1.173 177.286 176.094 0.031 0.000 1.030 33 V CA 0.503 62.828 62.300 0.041 0.000 1.033 33 V CB 0.732 32.578 31.823 0.039 0.000 0.993 33 V HN 0.862 nan 8.190 nan 0.000 0.477 34 E N 4.364 124.582 120.200 0.029 0.000 2.099 34 E HA 0.117 4.467 4.350 0.000 0.000 0.191 34 E C 0.407 177.019 176.600 0.020 0.000 0.962 34 E CA 0.540 56.952 56.400 0.019 0.000 0.826 34 E CB 0.504 30.210 29.700 0.010 0.000 0.788 34 E HN 0.646 nan 8.360 nan 0.000 0.461 35 K N 0.213 120.629 120.400 0.028 0.000 2.469 35 K HA 0.454 4.774 4.320 0.000 0.000 0.254 35 K C -1.747 174.886 176.600 0.056 0.000 0.939 35 K CA -0.634 55.672 56.287 0.032 0.000 0.812 35 K CB 3.255 35.769 32.500 0.024 0.000 1.301 35 K HN -0.039 nan 8.250 nan 0.000 0.433 36 V N 1.024 120.977 119.914 0.065 0.000 2.668 36 V HA 0.924 5.044 4.120 0.000 0.000 0.304 36 V C -0.904 175.266 176.094 0.126 0.000 1.071 36 V CA 0.203 62.579 62.300 0.127 0.000 0.894 36 V CB 1.312 33.221 31.823 0.143 0.000 1.008 36 V HN 0.963 nan 8.190 nan 0.000 0.425 37 G N 4.011 112.947 108.800 0.225 0.000 2.325 37 G HA2 0.240 4.200 3.960 0.000 0.000 0.295 37 G HA3 0.240 4.200 3.960 0.000 0.000 0.295 37 G C -0.134 174.948 174.900 0.304 0.000 1.274 37 G CA 0.231 45.419 45.100 0.146 0.000 0.857 37 G HN 0.723 nan 8.290 nan 0.000 0.499 38 E N -0.727 119.570 120.200 0.163 0.000 2.072 38 E HA -0.015 4.335 4.350 0.000 0.000 0.191 38 E C 0.546 177.211 176.600 0.107 0.000 0.985 38 E CA 0.987 57.492 56.400 0.174 0.000 0.801 38 E CB 0.018 29.759 29.700 0.069 0.000 0.750 38 E HN 0.326 nan 8.360 nan 0.000 0.452 39 N N -0.215 118.524 118.700 0.065 0.000 2.675 39 N HA 0.254 4.994 4.740 0.000 0.000 0.254 39 N C -1.602 173.925 175.510 0.030 0.000 1.224 39 N CA -0.214 52.861 53.050 0.041 0.000 0.777 39 N CB 0.965 39.467 38.487 0.025 0.000 1.256 39 N HN -0.078 nan 8.380 nan 0.000 0.531 40 I N 1.202 121.792 120.570 0.033 0.000 2.353 40 I HA 0.289 4.459 4.170 0.000 0.000 0.293 40 I C 0.054 176.175 176.117 0.007 0.000 0.992 40 I CA -0.245 61.067 61.300 0.020 0.000 1.268 40 I CB 1.322 39.338 38.000 0.026 0.000 1.387 40 I HN 0.249 nan 8.210 nan 0.000 0.478 41 E N 4.697 124.897 120.200 0.000 0.000 2.248 41 E HA 0.420 4.770 4.350 0.000 0.000 0.267 41 E C -1.338 175.255 176.600 -0.013 0.000 0.877 41 E CA -0.661 55.735 56.400 -0.007 0.000 0.759 41 E CB 2.261 31.959 29.700 -0.004 0.000 1.182 41 E HN 0.411 nan 8.360 nan 0.000 0.418 42 D N 3.518 123.906 120.400 -0.020 0.000 2.333 42 D HA 0.089 4.729 4.640 0.000 0.000 0.225 42 D C -2.099 174.185 176.300 -0.027 0.000 1.345 42 D CA -1.333 52.653 54.000 -0.024 0.000 0.971 42 D CB 1.612 42.393 40.800 -0.032 0.000 1.451 42 D HN 0.213 nan 8.370 nan 0.000 0.561 43 P HA 0.022 nan 4.420 nan 0.000 0.229 43 P C 0.554 177.840 177.300 -0.024 0.000 1.160 43 P CA 0.523 63.611 63.100 -0.020 0.000 0.777 43 P CB 0.798 32.489 31.700 -0.015 0.000 0.814 44 D N 0.046 120.431 120.400 -0.025 0.000 2.271 44 D HA 0.093 4.733 4.640 0.000 0.000 0.206 44 D C 1.119 177.397 176.300 -0.038 0.000 0.967 44 D CA 0.328 54.311 54.000 -0.027 0.000 0.867 44 D CB -0.357 40.429 40.800 -0.023 0.000 0.960 44 D HN 0.115 nan 8.370 nan 0.000 0.509 45 A N 0.987 123.778 122.820 -0.049 0.000 2.445 45 A HA 0.043 4.363 4.320 0.000 0.000 0.242 45 A C 0.541 178.076 177.584 -0.081 0.000 1.075 45 A CA -0.171 51.822 52.037 -0.073 0.000 0.777 45 A CB 0.256 19.201 19.000 -0.091 0.000 1.013 45 A HN 0.025 nan 8.150 nan 0.000 0.493 46 E N 0.992 121.132 120.200 -0.100 0.000 2.324 46 E HA 0.266 4.616 4.350 0.000 0.000 0.271 46 E C -0.651 175.863 176.600 -0.144 0.000 1.028 46 E CA -0.328 56.012 56.400 -0.099 0.000 0.890 46 E CB 0.352 29.998 29.700 -0.090 0.000 1.004 46 E HN 0.545 nan 8.360 nan 0.000 0.431 47 I N 3.423 123.931 120.570 -0.103 0.000 2.342 47 I HA 0.229 4.399 4.170 0.000 0.000 0.291 47 I C -1.240 174.824 176.117 -0.089 0.000 1.010 47 I CA -0.458 60.777 61.300 -0.108 0.000 1.308 47 I CB 1.414 39.378 38.000 -0.061 0.000 1.400 47 I HN 0.117 nan 8.210 nan 0.000 0.488 48 V N 6.641 126.483 119.914 -0.120 0.000 2.334 48 V HA 0.297 4.417 4.120 0.000 0.000 0.281 48 V C -0.428 175.709 176.094 0.071 0.000 1.016 48 V CA -0.491 61.803 62.300 -0.009 0.000 0.832 48 V CB 1.059 32.891 31.823 0.014 0.000 0.999 48 V HN 0.797 nan 8.190 nan 0.000 0.439 49 D N 4.692 125.136 120.400 0.074 0.000 2.325 49 D HA 0.253 4.893 4.640 0.000 0.000 0.251 49 D C 0.410 176.776 176.300 0.110 0.000 1.196 49 D CA 0.025 54.070 54.000 0.076 0.000 0.866 49 D CB 1.112 41.943 40.800 0.053 0.000 1.101 49 D HN 0.466 nan 8.370 nan 0.000 0.476 50 L N 3.396 124.690 121.223 0.118 0.000 2.928 50 L HA 0.162 4.502 4.340 0.000 0.000 0.246 50 L C 0.511 177.445 176.870 0.106 0.000 1.239 50 L CA -0.289 54.628 54.840 0.128 0.000 1.035 50 L CB -0.047 42.096 42.059 0.140 0.000 1.360 50 L HN 0.297 nan 8.230 nan 0.000 0.529 51 T N 0.849 115.455 114.554 0.086 0.000 2.866 51 T HA 0.154 4.504 4.350 0.000 0.000 0.293 51 T C 1.330 176.094 174.700 0.107 0.000 1.005 51 T CA 1.166 63.314 62.100 0.080 0.000 1.162 51 T CB 0.778 69.683 68.868 0.062 0.000 0.968 51 T HN 0.684 nan 8.240 nan 0.000 0.530 52 G N 2.556 111.433 108.800 0.128 0.000 2.184 52 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 52 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 52 G C 0.216 175.263 174.900 0.245 0.000 0.975 52 G CA 0.103 45.306 45.100 0.171 0.000 0.642 52 G HN 0.596 nan 8.290 nan 0.000 0.536 53 K N -0.565 119.991 120.400 0.259 0.000 2.211 53 K HA 0.787 5.107 4.320 0.000 0.000 0.237 53 K C -0.717 176.214 176.600 0.552 0.000 1.002 53 K CA -0.875 55.620 56.287 0.347 0.000 0.885 53 K CB 0.979 33.619 32.500 0.233 0.000 1.136 53 K HN -0.000 nan 8.250 nan 0.000 0.448 54 F N 0.891 120.958 119.950 0.195 0.000 2.482 54 F HA 0.377 4.904 4.527 0.000 0.000 0.331 54 F C -0.223 175.724 175.800 0.246 0.000 1.115 54 F CA -1.334 56.809 58.000 0.239 0.000 0.955 54 F CB 1.162 40.360 39.000 0.331 0.000 1.136 54 F HN 0.143 nan 8.300 nan 0.000 0.452 55 L N 4.672 126.015 121.223 0.199 0.000 2.298 55 L HA 0.626 4.966 4.340 0.000 0.000 0.284 55 L C -1.601 175.228 176.870 -0.068 0.000 1.013 55 L CA -0.270 54.612 54.840 0.069 0.000 0.824 55 L CB 0.389 42.372 42.059 -0.126 0.000 1.221 55 L HN 0.365 nan 8.230 nan 0.000 0.418 56 F N 5.642 125.600 119.950 0.015 0.000 2.556 56 F HA 0.719 5.246 4.527 0.000 0.000 0.327 56 F C -1.931 173.805 175.800 -0.106 0.000 1.059 56 F CA -1.918 56.048 58.000 -0.057 0.000 0.953 56 F CB 1.506 40.399 39.000 -0.179 0.000 1.227 56 F HN 0.404 nan 8.300 nan 0.000 0.478 57 P HA 0.144 nan 4.420 nan 0.000 0.272 57 P C -0.269 176.960 177.300 -0.118 0.000 1.240 57 P CA -0.271 62.831 63.100 0.003 0.000 0.791 57 P CB 0.434 32.161 31.700 0.045 0.000 0.978 58 G N 0.875 109.618 108.800 -0.095 0.000 2.432 58 G HA2 0.243 4.203 3.960 0.000 0.000 0.239 58 G HA3 0.243 4.203 3.960 0.000 0.000 0.239 58 G C -0.470 174.359 174.900 -0.119 0.000 1.291 58 G CA -0.271 44.742 45.100 -0.146 0.000 0.863 58 G HN 0.204 nan 8.290 nan 0.000 0.560 59 F N 0.224 120.239 119.950 0.109 0.000 2.410 59 F HA 0.415 4.942 4.527 0.000 0.000 0.334 59 F C 0.623 176.456 175.800 0.055 0.000 1.134 59 F CA -0.723 57.332 58.000 0.092 0.000 1.227 59 F CB 1.508 40.573 39.000 0.108 0.000 1.194 59 F HN 0.150 nan 8.300 nan 0.000 0.571 60 V N 1.988 122.067 119.914 0.275 0.000 2.443 60 V HA 0.229 4.349 4.120 0.000 0.000 0.293 60 V C -0.837 175.323 176.094 0.109 0.000 1.021 60 V CA -0.871 61.505 62.300 0.126 0.000 0.848 60 V CB 1.599 33.477 31.823 0.092 0.000 0.998 60 V HN 0.613 nan 8.190 nan 0.000 0.424 61 D N 3.953 124.397 120.400 0.074 0.000 2.373 61 D HA 0.446 5.087 4.640 0.000 0.000 0.227 61 D C 0.785 177.110 176.300 0.042 0.000 1.091 61 D CA -0.271 53.772 54.000 0.071 0.000 0.840 61 D CB 2.182 43.037 40.800 0.091 0.000 1.060 61 D HN 0.620 nan 8.370 nan 0.000 0.502 62 A N 3.851 126.703 122.820 0.053 0.000 2.239 62 A HA -0.058 4.262 4.320 0.000 0.000 0.209 62 A C 0.535 178.169 177.584 0.084 0.000 1.171 62 A CA 0.596 52.661 52.037 0.046 0.000 0.768 62 A CB -0.399 18.629 19.000 0.047 0.000 0.790 62 A HN 0.717 nan 8.150 nan 0.000 0.478 63 H N -1.454 117.589 119.070 -0.045 0.000 3.278 63 H HA 0.506 5.062 4.556 0.000 0.000 0.326 63 H C -1.250 173.999 175.328 -0.132 0.000 1.113 63 H CA 0.146 56.142 56.048 -0.085 0.000 1.553 63 H CB 0.778 30.484 29.762 -0.093 0.000 1.997 63 H HN 0.082 nan 8.280 nan 0.000 0.456 64 S N 2.743 118.266 115.700 -0.295 0.000 2.564 64 S HA 0.274 4.744 4.470 0.000 0.000 0.274 64 S C -0.623 173.735 174.600 -0.403 0.000 1.124 64 S CA -0.701 57.362 58.200 -0.228 0.000 0.869 64 S CB 0.918 64.109 63.200 -0.016 0.000 1.105 64 S HN 0.798 nan 8.310 nan 0.000 0.472 65 H N 2.295 121.486 119.070 0.200 0.000 2.581 65 H HA 0.316 4.872 4.556 0.000 0.000 0.275 65 H C 0.429 175.933 175.328 0.293 0.000 1.126 65 H CA -0.280 55.898 56.048 0.216 0.000 1.097 65 H CB -0.127 29.768 29.762 0.221 0.000 1.626 65 H HN 0.473 nan 8.280 nan 0.000 0.565 66 I N 0.915 121.662 120.570 0.294 0.000 2.815 66 I HA 0.043 4.213 4.170 0.000 0.000 0.291 66 I C 1.436 177.727 176.117 0.290 0.000 1.209 66 I CA 1.628 63.016 61.300 0.147 0.000 1.431 66 I CB 0.419 38.302 38.000 -0.194 0.000 1.351 66 I HN 0.543 nan 8.210 nan 0.000 0.585 67 G N 5.282 114.131 108.800 0.082 0.000 2.328 67 G HA2 -0.333 3.627 3.960 0.000 0.000 0.256 67 G HA3 -0.333 3.627 3.960 0.000 0.000 0.256 67 G C 0.768 175.646 174.900 -0.037 0.000 1.014 67 G CA 0.748 45.716 45.100 -0.220 0.000 0.620 67 G HN 0.591 nan 8.290 nan 0.000 0.530 68 L N -1.343 119.998 121.223 0.197 0.000 2.202 68 L HA 0.433 4.773 4.340 0.000 0.000 0.205 68 L C 1.081 178.047 176.870 0.161 0.000 1.083 68 L CA 0.421 55.366 54.840 0.175 0.000 0.790 68 L CB 0.139 42.335 42.059 0.228 0.000 0.942 68 L HN 0.218 nan 8.230 nan 0.000 0.452 69 F N 1.897 121.883 119.950 0.061 0.000 2.291 69 F HA 0.284 4.811 4.527 0.000 0.000 0.368 69 F C 0.551 176.355 175.800 0.007 0.000 1.085 69 F CA -1.577 56.427 58.000 0.008 0.000 1.165 69 F CB 0.068 39.059 39.000 -0.014 0.000 1.429 69 F HN -0.069 nan 8.300 nan 0.000 0.503 70 E N 3.664 124.027 120.200 0.272 0.000 2.414 70 E HA -0.034 4.316 4.350 0.000 0.000 0.263 70 E C -0.333 176.398 176.600 0.219 0.000 1.000 70 E CA -0.025 56.466 56.400 0.152 0.000 0.914 70 E CB 0.616 30.328 29.700 0.019 0.000 0.948 70 E HN 0.721 nan 8.360 nan 0.000 0.444 71 E N 2.165 122.433 120.200 0.113 0.000 2.331 71 E HA 0.254 4.604 4.350 0.000 0.000 0.272 71 E C 0.148 176.787 176.600 0.064 0.000 1.036 71 E CA 0.581 57.028 56.400 0.079 0.000 0.864 71 E CB 0.636 30.357 29.700 0.035 0.000 1.035 71 E HN 0.761 nan 8.360 nan 0.000 0.408 72 G N 2.313 111.160 108.800 0.078 0.000 2.182 72 G HA2 -0.219 3.742 3.960 0.000 0.000 0.248 72 G HA3 -0.219 3.742 3.960 0.000 0.000 0.248 72 G C 0.275 175.226 174.900 0.085 0.000 1.042 72 G CA 0.185 45.326 45.100 0.068 0.000 0.775 72 G HN 0.474 nan 8.290 nan 0.000 0.501 73 V N -1.205 118.796 119.914 0.144 0.000 3.245 73 V HA 0.680 4.800 4.120 0.000 0.000 0.246 73 V C 1.232 177.525 176.094 0.332 0.000 1.487 73 V CA 1.648 64.047 62.300 0.165 0.000 1.154 73 V CB 0.767 32.629 31.823 0.065 0.000 0.971 73 V HN 2.278 nan 8.190 nan 0.000 0.443 74 G N -1.158 107.848 108.800 0.342 0.000 2.841 74 G HA2 -0.115 3.845 3.960 0.000 0.000 0.684 74 G HA3 -0.115 3.845 3.960 0.000 0.000 0.684 74 G C -0.323 174.752 174.900 0.292 0.000 1.273 74 G CA -0.115 45.199 45.100 0.357 0.000 0.811 74 G HN 0.020 nan 8.290 nan 0.000 0.631 75 Y N 0.514 120.897 120.300 0.138 0.000 2.181 75 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 75 Y C 2.700 178.458 175.900 -0.236 0.000 1.179 75 Y CA 3.001 61.060 58.100 -0.069 0.000 1.179 75 Y CB -0.342 38.166 38.460 0.079 0.000 0.973 75 Y HN 0.806 nan 8.280 nan 0.000 0.519 76 Y N -1.160 119.073 120.300 -0.111 0.000 2.333 76 Y HA -0.285 4.265 4.550 0.000 0.000 0.290 76 Y C 1.225 176.913 175.900 -0.354 0.000 1.144 76 Y CA 1.288 59.221 58.100 -0.278 0.000 1.228 76 Y CB -0.713 37.508 38.460 -0.397 0.000 0.985 76 Y HN 0.151 nan 8.280 nan 0.000 0.542 77 Y N -0.453 119.683 120.300 -0.274 0.000 2.490 77 Y HA 0.193 4.743 4.550 0.000 0.000 0.281 77 Y C 1.455 177.122 175.900 -0.389 0.000 1.174 77 Y CA 0.197 58.093 58.100 -0.340 0.000 1.295 77 Y CB -0.476 37.895 38.460 -0.149 0.000 1.062 77 Y HN -0.073 nan 8.280 nan 0.000 0.522 78 S N 0.578 116.016 115.700 -0.437 0.000 2.549 78 S HA -0.005 4.465 4.470 0.000 0.000 0.283 78 S C 0.729 175.156 174.600 -0.288 0.000 1.320 78 S CA -0.295 57.578 58.200 -0.545 0.000 1.058 78 S CB 0.352 62.969 63.200 -0.972 0.000 0.882 78 S HN 0.311 nan 8.310 nan 0.000 0.498 79 D N 3.447 123.747 120.400 -0.168 0.000 2.402 79 D HA 0.189 4.829 4.640 0.000 0.000 0.216 79 D C 1.477 177.742 176.300 -0.058 0.000 1.128 79 D CA 0.134 54.076 54.000 -0.097 0.000 0.833 79 D CB 0.215 40.985 40.800 -0.050 0.000 0.971 79 D HN 0.727 nan 8.370 nan 0.000 0.503 80 G N 0.225 108.986 108.800 -0.066 0.000 2.623 80 G HA2 -0.077 3.883 3.960 0.000 0.000 0.214 80 G HA3 -0.077 3.883 3.960 0.000 0.000 0.214 80 G C 0.777 175.635 174.900 -0.071 0.000 1.138 80 G CA 0.065 45.142 45.100 -0.039 0.000 0.794 80 G HN 0.029 nan 8.290 nan 0.000 0.535 81 N N 0.590 119.242 118.700 -0.081 0.000 2.549 81 N HA 0.161 4.901 4.740 0.000 0.000 0.281 81 N C -1.457 174.016 175.510 -0.061 0.000 1.084 81 N CA -0.439 52.570 53.050 -0.068 0.000 0.862 81 N CB 1.971 40.417 38.487 -0.068 0.000 1.333 81 N HN -0.039 nan 8.380 nan 0.000 0.523 82 E N 1.980 122.150 120.200 -0.050 0.000 1.972 82 E HA 0.221 4.571 4.350 0.000 0.000 0.292 82 E C -0.071 176.533 176.600 0.007 0.000 1.193 82 E CA -0.291 56.086 56.400 -0.038 0.000 1.228 82 E CB -0.399 29.266 29.700 -0.058 0.000 1.167 82 E HN 0.533 nan 8.360 nan 0.000 0.479 83 A N 3.197 126.012 122.820 -0.007 0.000 3.033 83 A HA 0.147 4.467 4.320 0.000 0.000 0.250 83 A C 0.935 178.535 177.584 0.027 0.000 1.633 83 A CA 0.275 52.313 52.037 0.002 0.000 1.290 83 A CB -0.644 18.289 19.000 -0.112 0.000 1.048 83 A HN 0.433 nan 8.150 nan 0.000 0.648 84 T N -3.872 110.757 114.554 0.126 0.000 3.111 84 T HA 0.335 4.685 4.350 0.000 0.000 0.284 84 T C -0.451 174.357 174.700 0.181 0.000 0.983 84 T CA 0.177 62.350 62.100 0.122 0.000 0.900 84 T CB 0.208 69.107 68.868 0.051 0.000 1.132 84 T HN 0.302 nan 8.240 nan 0.000 0.531 85 D N 0.960 121.505 120.400 0.241 0.000 2.530 85 D HA 0.191 4.831 4.640 0.000 0.000 0.193 85 D C -2.674 173.549 176.300 -0.128 0.000 1.243 85 D CA -1.185 52.834 54.000 0.031 0.000 0.803 85 D CB 2.263 43.071 40.800 0.013 0.000 1.955 85 D HN -0.167 nan 8.370 nan 0.000 0.529 86 P HA 0.020 nan 4.420 nan 0.000 0.233 86 P C 0.283 177.371 177.300 -0.354 0.000 1.167 86 P CA 0.293 62.976 63.100 -0.695 0.000 0.770 86 P CB 0.522 31.660 31.700 -0.937 0.000 0.837 87 V N 1.182 120.929 119.914 -0.278 0.000 2.327 87 V HA 0.194 4.314 4.120 0.000 0.000 0.272 87 V C 0.544 176.524 176.094 -0.191 0.000 1.019 87 V CA -0.216 61.903 62.300 -0.300 0.000 0.814 87 V CB 0.877 32.514 31.823 -0.311 0.000 1.040 87 V HN 0.098 nan 8.190 nan 0.000 0.440 88 T N 0.881 115.337 114.554 -0.164 0.000 3.416 88 T HA 0.280 4.630 4.350 0.000 0.000 0.245 88 T C -1.340 173.302 174.700 -0.097 0.000 1.081 88 T CA -1.398 60.678 62.100 -0.040 0.000 1.190 88 T CB 0.984 69.804 68.868 -0.079 0.000 1.068 88 T HN 0.405 nan 8.240 nan 0.000 0.580 89 P HA -0.172 nan 4.420 nan 0.000 0.222 89 P C 1.365 178.651 177.300 -0.023 0.000 1.147 89 P CA 1.243 64.259 63.100 -0.140 0.000 0.790 89 P CB -0.155 31.404 31.700 -0.236 0.000 0.780 90 H N -0.158 118.849 119.070 -0.104 0.000 2.535 90 H HA 0.076 4.632 4.556 0.000 0.000 0.273 90 H C 0.883 176.183 175.328 -0.046 0.000 0.983 90 H CA 0.174 56.185 56.048 -0.062 0.000 1.238 90 H CB -1.529 28.201 29.762 -0.054 0.000 1.412 90 H HN 0.005 nan 8.280 nan 0.000 0.562 91 V N 0.235 119.805 119.914 -0.575 0.000 2.881 91 V HA 0.344 4.464 4.120 0.000 0.000 0.303 91 V C -0.144 175.845 176.094 -0.174 0.000 1.070 91 V CA -0.916 61.149 62.300 -0.393 0.000 1.074 91 V CB 1.232 32.820 31.823 -0.393 0.000 1.012 91 V HN 0.194 nan 8.190 nan 0.000 0.482 92 K N 3.136 123.472 120.400 -0.107 0.000 2.345 92 K HA 0.704 5.024 4.320 0.000 0.000 0.255 92 K C 0.905 177.489 176.600 -0.026 0.000 0.934 92 K CA -0.212 56.042 56.287 -0.055 0.000 0.801 92 K CB 2.061 34.542 32.500 -0.032 0.000 1.137 92 K HN 0.813 nan 8.250 nan 0.000 0.424 93 A N 2.841 125.654 122.820 -0.011 0.000 1.948 93 A HA -0.192 4.128 4.320 0.000 0.000 0.220 93 A C 1.911 179.533 177.584 0.063 0.000 1.177 93 A CA 1.520 53.576 52.037 0.031 0.000 0.636 93 A CB -0.440 18.576 19.000 0.027 0.000 0.815 93 A HN 0.754 nan 8.150 nan 0.000 0.449 94 L N -0.071 121.164 121.223 0.021 0.000 2.081 94 L HA -0.195 4.146 4.340 0.000 0.000 0.212 94 L C 1.068 177.993 176.870 0.091 0.000 1.080 94 L CA 2.346 57.208 54.840 0.036 0.000 0.754 94 L CB -0.399 41.656 42.059 -0.007 0.000 0.893 94 L HN 0.325 nan 8.230 nan 0.000 0.433 95 D N -0.844 119.588 120.400 0.052 0.000 2.363 95 D HA 0.062 4.703 4.640 0.000 0.000 0.226 95 D C 1.606 177.935 176.300 0.048 0.000 1.020 95 D CA 1.017 55.042 54.000 0.042 0.000 0.892 95 D CB 0.202 41.007 40.800 0.008 0.000 0.900 95 D HN 0.512 nan 8.370 nan 0.000 0.531 96 G N -0.347 108.502 108.800 0.081 0.000 3.528 96 G HA2 0.054 4.014 3.960 0.000 0.000 0.266 96 G HA3 0.054 4.014 3.960 0.000 0.000 0.266 96 G C -0.212 174.755 174.900 0.111 0.000 1.004 96 G CA -0.392 44.747 45.100 0.065 0.000 0.853 96 G HN 0.080 nan 8.290 nan 0.000 0.501 97 F N 2.449 122.407 119.950 0.013 0.000 2.421 97 F HA 0.545 5.072 4.527 0.000 0.000 0.358 97 F C -0.250 175.564 175.800 0.023 0.000 1.115 97 F CA -1.695 56.322 58.000 0.029 0.000 1.160 97 F CB 1.105 40.127 39.000 0.036 0.000 1.123 97 F HN -0.011 nan 8.300 nan 0.000 0.508 98 N N 8.442 126.746 118.700 -0.660 0.000 2.527 98 N HA 0.350 5.090 4.740 0.000 0.000 0.236 98 N C -2.268 172.780 175.510 -0.770 0.000 0.999 98 N CA -2.631 50.107 53.050 -0.519 0.000 0.935 98 N CB 1.279 39.590 38.487 -0.293 0.000 1.132 98 N HN 0.266 nan 8.380 nan 0.000 0.511 99 P HA -0.035 nan 4.420 nan 0.000 0.230 99 P C 0.273 177.471 177.300 -0.170 0.000 1.158 99 P CA 1.072 64.024 63.100 -0.247 0.000 0.769 99 P CB 0.311 32.060 31.700 0.081 0.000 0.807 100 Q N -1.114 118.578 119.800 -0.182 0.000 2.319 100 Q HA 0.026 4.366 4.340 0.000 0.000 0.202 100 Q C 0.282 176.191 176.000 -0.153 0.000 0.896 100 Q CA -0.296 55.428 55.803 -0.133 0.000 0.942 100 Q CB -0.158 28.522 28.738 -0.096 0.000 1.083 100 Q HN 0.176 nan 8.270 nan 0.000 0.510 101 D N 2.512 122.785 120.400 -0.212 0.000 2.662 101 D HA -0.084 4.557 4.640 0.000 0.000 0.233 101 D C -1.455 174.754 176.300 -0.151 0.000 1.129 101 D CA -1.000 52.895 54.000 -0.175 0.000 0.851 101 D CB 0.992 41.661 40.800 -0.218 0.000 1.152 101 D HN 0.051 nan 8.370 nan 0.000 0.507 102 P HA -0.088 nan 4.420 nan 0.000 0.230 102 P C 0.899 178.128 177.300 -0.118 0.000 1.158 102 P CA 0.675 63.717 63.100 -0.096 0.000 0.769 102 P CB 0.062 31.726 31.700 -0.060 0.000 0.807 103 A N -0.045 122.707 122.820 -0.114 0.000 2.070 103 A HA -0.141 4.179 4.320 0.000 0.000 0.220 103 A C 2.206 179.607 177.584 -0.304 0.000 1.159 103 A CA 1.037 52.992 52.037 -0.138 0.000 0.656 103 A CB -1.368 17.614 19.000 -0.030 0.000 0.800 103 A HN 0.168 nan 8.150 nan 0.000 0.453 104 I N -1.032 119.316 120.570 -0.371 0.000 2.233 104 I HA -0.188 3.982 4.170 0.000 0.000 0.243 104 I C 2.467 178.287 176.117 -0.495 0.000 1.093 104 I CA 1.593 62.516 61.300 -0.628 0.000 1.380 104 I CB -0.245 37.403 38.000 -0.587 0.000 1.067 104 I HN 0.434 nan 8.210 nan 0.000 0.413 105 E N 1.486 121.515 120.200 -0.284 0.000 2.160 105 E HA -0.227 4.123 4.350 0.000 0.000 0.195 105 E C 2.213 178.664 176.600 -0.249 0.000 0.991 105 E CA 1.458 57.750 56.400 -0.180 0.000 0.810 105 E CB 0.011 29.676 29.700 -0.057 0.000 0.742 105 E HN 0.296 nan 8.360 nan 0.000 0.466 106 R N -0.216 120.134 120.500 -0.251 0.000 2.090 106 R HA 0.058 4.398 4.340 0.000 0.000 0.228 106 R C 2.438 178.540 176.300 -0.329 0.000 1.110 106 R CA 1.004 56.942 56.100 -0.270 0.000 0.973 106 R CB -0.340 29.826 30.300 -0.223 0.000 0.869 106 R HN 0.229 nan 8.270 nan 0.000 0.440 107 A N 1.395 124.012 122.820 -0.338 0.000 1.908 107 A HA -0.142 4.178 4.320 0.000 0.000 0.218 107 A C 2.158 179.603 177.584 -0.232 0.000 1.181 107 A CA 1.210 53.089 52.037 -0.262 0.000 0.627 107 A CB -0.547 18.263 19.000 -0.317 0.000 0.818 107 A HN 0.169 nan 8.150 nan 0.000 0.445 108 L N -0.800 120.217 121.223 -0.343 0.000 2.046 108 L HA -0.195 4.145 4.340 0.000 0.000 0.208 108 L C 2.998 179.397 176.870 -0.785 0.000 1.077 108 L CA 1.121 55.710 54.840 -0.420 0.000 0.747 108 L CB -0.493 41.335 42.059 -0.384 0.000 0.896 108 L HN 0.419 nan 8.230 nan 0.000 0.432 109 A N -0.099 122.138 122.820 -0.972 0.000 2.121 109 A HA -0.055 4.265 4.320 0.000 0.000 0.218 109 A C 2.107 179.378 177.584 -0.522 0.000 1.154 109 A CA 1.428 52.882 52.037 -0.972 0.000 0.679 109 A CB -0.801 17.849 19.000 -0.584 0.000 0.795 109 A HN 0.462 nan 8.150 nan 0.000 0.458 110 G N -2.180 106.418 108.800 -0.337 0.000 3.189 110 G HA2 0.389 4.349 3.960 0.000 0.000 0.225 110 G HA3 0.389 4.349 3.960 0.000 0.000 0.225 110 G C 1.043 176.004 174.900 0.101 0.000 1.159 110 G CA 0.406 45.458 45.100 -0.079 0.000 0.763 110 G HN 1.523 nan 8.290 nan 0.000 0.549 111 G N -0.985 107.740 108.800 -0.125 0.000 2.143 111 G HA2 -0.229 3.731 3.960 0.000 0.000 0.249 111 G HA3 -0.229 3.731 3.960 0.000 0.000 0.249 111 G C 0.104 175.069 174.900 0.109 0.000 0.981 111 G CA 0.146 45.227 45.100 -0.031 0.000 0.665 111 G HN 0.715 nan 8.290 nan 0.000 0.528 112 V N 1.296 121.308 119.914 0.164 0.000 2.407 112 V HA 0.634 4.754 4.120 0.000 0.000 0.278 112 V C 1.314 177.539 176.094 0.219 0.000 1.037 112 V CA 0.668 63.112 62.300 0.241 0.000 0.900 112 V CB 1.377 33.368 31.823 0.282 0.000 0.983 112 V HN 0.671 nan 8.190 nan 0.000 0.459 113 T N -0.365 114.242 114.554 0.087 0.000 2.955 113 T HA 0.228 4.578 4.350 0.000 0.000 0.251 113 T C 0.590 175.106 174.700 -0.306 0.000 1.002 113 T CA -0.059 62.036 62.100 -0.008 0.000 0.970 113 T CB 0.459 69.322 68.868 -0.007 0.000 1.091 113 T HN 0.463 nan 8.240 nan 0.000 0.495 114 S N 0.897 116.431 115.700 -0.275 0.000 2.541 114 S HA 0.804 5.274 4.470 0.000 0.000 0.280 114 S C -0.707 173.717 174.600 -0.294 0.000 1.112 114 S CA -0.555 57.434 58.200 -0.351 0.000 0.925 114 S CB 2.284 65.382 63.200 -0.170 0.000 1.067 114 S HN 0.735 nan 8.310 nan 0.000 0.479 118 V N 4.789 124.666 119.914 -0.062 0.000 3.147 118 V HA 0.668 4.788 4.120 0.000 0.000 0.299 118 V C -2.519 173.651 176.094 0.127 0.000 1.302 118 V CA -1.642 60.629 62.300 -0.048 0.000 1.015 118 V CB 3.223 34.904 31.823 -0.237 0.000 1.086 118 V HN 0.797 nan 8.190 nan 0.000 0.437 119 P HA 0.278 nan 4.420 nan 0.000 0.271 119 P C 0.193 177.558 177.300 0.109 0.000 1.233 119 P CA 0.489 63.633 63.100 0.072 0.000 0.789 119 P CB 0.469 32.173 31.700 0.007 0.000 0.951 120 G N -0.045 108.724 108.800 -0.051 0.000 2.514 120 G HA2 0.255 4.215 3.960 0.000 0.000 0.245 120 G HA3 0.255 4.215 3.960 0.000 0.000 0.245 120 G C 0.367 175.270 174.900 0.005 0.000 1.488 120 G CA 0.143 45.190 45.100 -0.089 0.000 1.063 120 G HN 0.536 nan 8.290 nan 0.000 0.557 121 S N -1.650 114.003 115.700 -0.079 0.000 2.749 121 S HA 0.475 4.945 4.470 0.000 0.000 0.246 121 S C 1.661 176.171 174.600 -0.150 0.000 1.023 121 S CA 0.749 58.813 58.200 -0.228 0.000 1.012 121 S CB 0.792 63.545 63.200 -0.745 0.000 0.942 121 S HN 0.842 nan 8.310 nan 0.000 0.531 122 A N 2.254 125.034 122.820 -0.066 0.000 1.933 122 A HA 0.078 4.398 4.320 0.000 0.000 0.218 122 A C 0.790 178.424 177.584 0.084 0.000 1.175 122 A CA 0.962 52.989 52.037 -0.018 0.000 0.628 122 A CB -0.391 18.590 19.000 -0.033 0.000 0.814 122 A HN 0.547 nan 8.150 nan 0.000 0.444 123 N N -1.043 117.690 118.700 0.056 0.000 2.400 123 N HA 0.393 5.133 4.740 0.000 0.000 0.288 123 N C -2.286 173.183 175.510 -0.069 0.000 1.024 123 N CA -2.187 50.900 53.050 0.063 0.000 0.894 123 N CB 1.400 39.889 38.487 0.003 0.000 1.173 123 N HN -0.158 nan 8.380 nan 0.000 0.487 124 P HA -0.149 nan 4.420 nan 0.000 0.216 124 P C -0.207 176.944 177.300 -0.248 0.000 1.157 124 P CA 1.294 64.254 63.100 -0.233 0.000 0.880 124 P CB 0.402 31.955 31.700 -0.244 0.000 0.791 125 V N -0.955 118.800 119.914 -0.264 0.000 2.376 125 V HA 0.461 4.581 4.120 0.000 0.000 0.287 125 V C 1.309 177.269 176.094 -0.224 0.000 1.015 125 V CA 0.008 62.127 62.300 -0.301 0.000 0.834 125 V CB 0.966 32.451 31.823 -0.564 0.000 1.001 125 V HN 0.056 nan 8.190 nan 0.000 0.428 126 G N 2.467 111.180 108.800 -0.145 0.000 2.545 126 G HA2 0.554 4.514 3.960 0.000 0.000 0.212 126 G HA3 0.554 4.514 3.960 0.000 0.000 0.212 126 G C 0.625 175.464 174.900 -0.102 0.000 1.144 126 G CA 0.637 45.680 45.100 -0.095 0.000 0.813 126 G HN 1.400 nan 8.290 nan 0.000 0.531 127 G N -0.804 107.931 108.800 -0.108 0.000 2.343 127 G HA2 0.186 4.146 3.960 0.000 0.000 0.465 127 G HA3 0.186 4.146 3.960 0.000 0.000 0.465 127 G C -1.061 173.802 174.900 -0.062 0.000 1.282 127 G CA -0.575 44.463 45.100 -0.104 0.000 0.996 127 G HN 0.555 nan 8.290 nan 0.000 0.521 128 Q N -0.019 119.748 119.800 -0.055 0.000 2.230 128 Q HA 0.607 4.947 4.340 0.000 0.000 0.253 128 Q C 0.514 176.495 176.000 -0.032 0.000 0.919 128 Q CA -0.366 55.416 55.803 -0.034 0.000 0.908 128 Q CB 1.968 30.689 28.738 -0.027 0.000 1.245 128 Q HN 1.116 nan 8.270 nan 0.000 0.437 129 G N 1.035 109.817 108.800 -0.031 0.000 2.528 129 G HA2 0.504 4.464 3.960 0.000 0.000 0.289 129 G HA3 0.504 4.464 3.960 0.000 0.000 0.289 129 G C -0.816 174.050 174.900 -0.057 0.000 1.192 129 G CA -0.489 44.582 45.100 -0.049 0.000 0.921 129 G HN 0.504 nan 8.290 nan 0.000 0.512 130 S N -1.442 114.207 115.700 -0.086 0.000 2.536 130 S HA 0.454 4.924 4.470 0.000 0.000 0.271 130 S C -0.621 173.898 174.600 -0.135 0.000 1.134 130 S CA -0.500 57.639 58.200 -0.101 0.000 0.897 130 S CB 2.039 65.168 63.200 -0.118 0.000 1.094 130 S HN 0.520 nan 8.310 nan 0.000 0.473 131 V N 3.801 123.642 119.914 -0.121 0.000 2.465 131 V HA 0.580 4.700 4.120 0.000 0.000 0.279 131 V C -0.035 175.948 176.094 -0.184 0.000 1.045 131 V CA -0.354 61.859 62.300 -0.144 0.000 0.938 131 V CB 0.418 32.181 31.823 -0.100 0.000 0.986 131 V HN 0.779 nan 8.190 nan 0.000 0.467 132 I N 2.182 122.596 120.570 -0.260 0.000 3.042 132 I HA 0.743 4.913 4.170 0.000 0.000 0.310 132 I C -0.688 175.213 176.117 -0.360 0.000 1.117 132 I CA -1.049 60.072 61.300 -0.299 0.000 1.003 132 I CB 2.350 40.094 38.000 -0.426 0.000 1.228 132 I HN 0.350 nan 8.210 nan 0.000 0.443 133 K N 1.985 122.207 120.400 -0.296 0.000 2.267 133 K HA 0.507 4.827 4.320 0.000 0.000 0.246 133 K C -1.397 175.066 176.600 -0.228 0.000 0.954 133 K CA -0.674 55.405 56.287 -0.347 0.000 0.824 133 K CB 1.807 34.210 32.500 -0.162 0.000 1.167 133 K HN 0.409 nan 8.250 nan 0.000 0.431 134 F N 2.505 122.462 119.950 0.010 0.000 2.659 134 F HA 0.175 4.702 4.527 0.000 0.000 0.360 134 F C 1.156 176.977 175.800 0.034 0.000 1.218 134 F CA -0.526 57.498 58.000 0.040 0.000 1.317 134 F CB -0.523 38.491 39.000 0.024 0.000 1.697 134 F HN 0.431 nan 8.300 nan 0.000 0.637 135 R N -1.396 119.209 120.500 0.175 0.000 2.404 135 R HA 0.391 4.731 4.340 0.000 0.000 0.237 135 R C 0.423 176.782 176.300 0.098 0.000 0.907 135 R CA -0.085 56.081 56.100 0.111 0.000 1.063 135 R CB 0.724 31.064 30.300 0.065 0.000 1.134 135 R HN 0.214 nan 8.270 nan 0.000 0.529 136 S N 0.037 115.808 115.700 0.117 0.000 2.595 136 S HA 0.260 4.730 4.470 0.000 0.000 0.270 136 S C 0.012 174.677 174.600 0.108 0.000 1.145 136 S CA -0.965 57.290 58.200 0.091 0.000 0.825 136 S CB 1.029 64.273 63.200 0.074 0.000 1.107 136 S HN 0.315 nan 8.310 nan 0.000 0.461 137 I N 0.374 120.988 120.570 0.073 0.000 3.578 137 I HA 0.474 4.644 4.170 0.000 0.000 0.295 137 I C -0.230 175.931 176.117 0.073 0.000 1.280 137 I CA 0.260 61.598 61.300 0.062 0.000 1.347 137 I CB -0.141 37.875 38.000 0.026 0.000 1.051 137 I HN 0.361 nan 8.210 nan 0.000 0.460 138 I N 1.533 122.150 120.570 0.077 0.000 2.304 138 I HA 0.095 4.265 4.170 0.000 0.000 0.291 138 I C 1.269 177.447 176.117 0.102 0.000 1.018 138 I CA -0.260 61.085 61.300 0.075 0.000 1.260 138 I CB 1.991 40.022 38.000 0.051 0.000 1.390 138 I HN -0.051 nan 8.210 nan 0.000 0.475 139 V N 5.751 125.744 119.914 0.132 0.000 2.490 139 V HA -0.237 3.883 4.120 0.000 0.000 0.250 139 V C 2.142 178.275 176.094 0.065 0.000 1.061 139 V CA 2.190 64.585 62.300 0.158 0.000 1.064 139 V CB -0.190 31.775 31.823 0.235 0.000 0.670 139 V HN 0.904 nan 8.190 nan 0.000 0.461 140 E N -0.435 119.795 120.200 0.051 0.000 2.153 140 E HA -0.244 4.106 4.350 0.000 0.000 0.194 140 E C 2.107 178.717 176.600 0.018 0.000 0.988 140 E CA 1.544 57.959 56.400 0.025 0.000 0.811 140 E CB -0.044 29.671 29.700 0.025 0.000 0.746 140 E HN 0.739 nan 8.360 nan 0.000 0.466 141 E N -0.802 119.416 120.200 0.030 0.000 2.274 141 E HA -0.118 4.232 4.350 0.000 0.000 0.194 141 E C 1.790 178.401 176.600 0.018 0.000 0.996 141 E CA 0.526 56.941 56.400 0.026 0.000 0.840 141 E CB 0.124 29.846 29.700 0.036 0.000 0.772 141 E HN 0.347 nan 8.360 nan 0.000 0.491 142 C N 0.801 120.112 119.300 0.018 0.000 2.514 142 C HA 0.129 4.589 4.460 0.000 0.000 0.271 142 C C 1.272 176.218 174.990 -0.073 0.000 1.399 142 C CA -0.563 58.447 59.018 -0.014 0.000 1.765 142 C CB -0.582 27.164 27.740 0.009 0.000 1.893 142 C HN 0.261 nan 8.230 nan 0.000 0.531 143 I N 1.261 121.794 120.570 -0.062 0.000 2.668 143 I HA 0.009 4.179 4.170 0.000 0.000 0.285 143 I C 1.072 177.149 176.117 -0.066 0.000 1.168 143 I CA 0.343 61.596 61.300 -0.078 0.000 1.424 143 I CB 0.703 38.672 38.000 -0.053 0.000 1.377 143 I HN 0.021 nan 8.210 nan 0.000 0.560 144 V N 5.151 125.016 119.914 -0.081 0.000 2.806 144 V HA 0.118 4.239 4.120 0.000 0.000 0.239 144 V C 0.495 176.560 176.094 -0.049 0.000 1.113 144 V CA 0.593 62.855 62.300 -0.062 0.000 1.137 144 V CB 0.022 31.799 31.823 -0.077 0.000 0.865 144 V HN 0.707 nan 8.190 nan 0.000 0.482 145 K N 0.860 121.225 120.400 -0.058 0.000 2.615 145 K HA 0.462 4.782 4.320 0.000 0.000 0.249 145 K C -2.222 174.350 176.600 -0.046 0.000 0.977 145 K CA -0.334 55.928 56.287 -0.042 0.000 0.833 145 K CB 1.893 34.373 32.500 -0.034 0.000 1.208 145 K HN 0.286 nan 8.250 nan 0.000 0.443 146 D N 4.588 124.968 120.400 -0.033 0.000 2.970 146 D HA 0.372 5.013 4.640 0.000 0.000 0.230 146 D C -2.285 174.006 176.300 -0.014 0.000 1.276 146 D CA -1.137 52.844 54.000 -0.031 0.000 0.910 146 D CB 1.526 42.304 40.800 -0.037 0.000 1.590 146 D HN 0.272 nan 8.370 nan 0.000 0.551 147 P HA 0.348 nan 4.420 nan 0.000 0.272 147 P C -0.431 176.861 177.300 -0.013 0.000 1.240 147 P CA -0.525 62.567 63.100 -0.014 0.000 0.791 147 P CB 1.582 33.280 31.700 -0.004 0.000 0.978 148 A N 0.078 122.887 122.820 -0.018 0.000 2.259 148 A HA 0.572 4.892 4.320 0.000 0.000 0.213 148 A C 0.813 178.398 177.584 0.002 0.000 1.209 148 A CA 0.785 52.814 52.037 -0.013 0.000 0.910 148 A CB -0.000 18.982 19.000 -0.029 0.000 0.946 148 A HN 0.839 nan 8.150 nan 0.000 0.497 149 G N -1.109 107.693 108.800 0.003 0.000 2.489 149 G HA2 0.474 4.434 3.960 0.000 0.000 0.291 149 G HA3 0.474 4.434 3.960 0.000 0.000 0.291 149 G C -2.088 172.820 174.900 0.013 0.000 1.487 149 G CA -0.534 44.577 45.100 0.018 0.000 0.795 149 G HN 0.577 nan 8.290 nan 0.000 0.513 150 L N 0.848 122.084 121.223 0.021 0.000 2.298 150 L HA 0.769 5.109 4.340 0.000 0.000 0.284 150 L C 0.385 177.273 176.870 0.030 0.000 1.013 150 L CA -0.960 53.886 54.840 0.009 0.000 0.824 150 L CB 1.105 43.168 42.059 0.007 0.000 1.221 150 L HN 0.646 nan 8.230 nan 0.000 0.418 154 F N 0.951 121.061 119.950 0.267 0.000 2.618 154 F HA 0.852 5.379 4.527 0.000 0.000 0.332 154 F C 1.112 177.059 175.800 0.245 0.000 1.061 154 F CA 0.563 58.687 58.000 0.206 0.000 0.974 154 F CB 2.090 41.184 39.000 0.157 0.000 1.310 154 F HN 1.818 nan 8.300 nan 0.000 0.491 155 G N 0.935 109.963 108.800 0.380 0.000 2.527 155 G HA2 -0.218 3.742 3.960 0.000 0.000 0.227 155 G HA3 -0.218 3.742 3.960 0.000 0.000 0.227 155 G C 0.564 175.595 174.900 0.217 0.000 1.291 155 G CA 0.095 45.364 45.100 0.281 0.000 0.904 155 G HN 0.637 nan 8.290 nan 0.000 0.577 156 E N 0.308 120.626 120.200 0.197 0.000 2.110 156 E HA -0.148 4.202 4.350 0.000 0.000 0.193 156 E C 2.419 179.092 176.600 0.122 0.000 0.988 156 E CA 1.380 57.862 56.400 0.136 0.000 0.804 156 E CB -0.148 29.617 29.700 0.108 0.000 0.745 156 E HN 0.388 nan 8.360 nan 0.000 0.458 157 N N 0.267 119.057 118.700 0.150 0.000 2.039 157 N HA -0.110 4.630 4.740 0.000 0.000 0.193 157 N C -1.026 174.520 175.510 0.059 0.000 1.044 157 N CA 1.358 54.458 53.050 0.084 0.000 0.847 157 N CB -1.456 37.059 38.487 0.045 0.000 1.030 157 N HN 0.198 nan 8.380 nan 0.000 0.422 158 P HA -0.143 nan 4.420 nan 0.000 0.216 158 P C 1.113 178.510 177.300 0.161 0.000 1.153 158 P CA 1.731 64.905 63.100 0.123 0.000 0.848 158 P CB -0.035 31.711 31.700 0.077 0.000 0.787 159 K N 0.369 120.841 120.400 0.120 0.000 2.148 159 K HA -0.116 4.204 4.320 0.000 0.000 0.204 159 K C 2.436 179.084 176.600 0.079 0.000 1.050 159 K CA 0.780 57.134 56.287 0.112 0.000 0.942 159 K CB -0.534 32.024 32.500 0.096 0.000 0.724 159 K HN -0.078 nan 8.250 nan 0.000 0.446 160 R N 1.324 121.855 120.500 0.052 0.000 2.070 160 R HA -0.101 4.239 4.340 0.000 0.000 0.233 160 R C 2.086 178.362 176.300 -0.041 0.000 1.137 160 R CA 1.606 57.713 56.100 0.013 0.000 0.945 160 R CB -0.348 29.959 30.300 0.012 0.000 0.845 160 R HN 0.126 nan 8.270 nan 0.000 0.430 161 V N 0.314 120.172 119.914 -0.093 0.000 2.287 161 V HA -0.262 3.858 4.120 0.000 0.000 0.248 161 V C 1.950 177.772 176.094 -0.452 0.000 1.053 161 V CA 1.858 63.980 62.300 -0.297 0.000 1.027 161 V CB -0.590 30.987 31.823 -0.409 0.000 0.646 161 V HN 0.372 nan 8.190 nan 0.000 0.447 162 Y N 0.777 121.072 120.300 -0.009 0.000 2.365 162 Y HA 0.150 4.700 4.550 0.000 0.000 0.293 162 Y C 2.503 178.402 175.900 -0.002 0.000 1.119 162 Y CA 0.825 58.919 58.100 -0.009 0.000 1.203 162 Y CB -1.092 37.358 38.460 -0.016 0.000 1.026 162 Y HN 0.235 nan 8.280 nan 0.000 0.549 163 G N 0.260 109.112 108.800 0.087 0.000 2.476 163 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 163 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 163 G C 1.456 176.365 174.900 0.015 0.000 1.164 163 G CA 1.316 46.447 45.100 0.050 0.000 0.768 163 G HN 0.419 nan 8.290 nan 0.000 0.560 164 E N -0.044 120.142 120.200 -0.023 0.000 2.153 164 E HA -0.061 4.289 4.350 0.000 0.000 0.194 164 E C 2.579 179.161 176.600 -0.030 0.000 0.988 164 E CA 0.443 56.822 56.400 -0.035 0.000 0.811 164 E CB -0.061 29.602 29.700 -0.061 0.000 0.746 164 E HN 0.355 nan 8.360 nan 0.000 0.466 165 R N 0.497 120.976 120.500 -0.034 0.000 2.313 165 R HA 0.069 4.409 4.340 0.000 0.000 0.199 165 R C 0.083 176.405 176.300 0.037 0.000 0.958 165 R CA 0.172 56.271 56.100 -0.001 0.000 1.047 165 R CB 0.102 30.407 30.300 0.008 0.000 0.955 165 R HN -0.003 nan 8.270 nan 0.000 0.481 166 K N 0.880 121.304 120.400 0.039 0.000 3.117 166 K HA -0.248 4.072 4.320 0.000 0.000 0.269 166 K C -0.405 176.230 176.600 0.058 0.000 1.098 166 K CA 0.712 57.024 56.287 0.041 0.000 0.785 166 K CB -1.186 31.330 32.500 0.027 0.000 1.242 166 K HN 0.342 nan 8.250 nan 0.000 0.491 167 Q N 0.165 120.021 119.800 0.093 0.000 2.397 167 Q HA 0.284 4.624 4.340 0.000 0.000 0.275 167 Q C -0.888 175.172 176.000 0.099 0.000 1.090 167 Q CA -0.691 55.173 55.803 0.102 0.000 0.809 167 Q CB 1.819 30.657 28.738 0.166 0.000 1.362 167 Q HN 0.135 nan 8.270 nan 0.000 0.431 168 T N 4.822 119.399 114.554 0.038 0.000 2.902 168 T HA 0.221 4.571 4.350 0.000 0.000 0.301 168 T C -2.347 172.320 174.700 -0.056 0.000 1.012 168 T CA -0.486 61.618 62.100 0.008 0.000 1.151 168 T CB 0.394 69.253 68.868 -0.015 0.000 0.946 168 T HN 0.394 nan 8.240 nan 0.000 0.542 169 P HA 0.343 nan 4.420 nan 0.000 0.296 169 P C 0.025 177.386 177.300 0.101 0.000 1.301 169 P CA -0.744 62.380 63.100 0.040 0.000 0.862 169 P CB 1.555 33.267 31.700 0.019 0.000 1.046 170 S N 0.250 115.997 115.700 0.078 0.000 2.603 170 S HA 0.198 4.668 4.470 0.000 0.000 0.232 170 S C 0.550 175.191 174.600 0.068 0.000 1.016 170 S CA 0.024 58.270 58.200 0.077 0.000 0.976 170 S CB -0.530 62.707 63.200 0.063 0.000 0.921 170 S HN 0.619 nan 8.310 nan 0.000 0.516 171 T N -0.965 113.630 114.554 0.068 0.000 2.883 171 T HA 0.617 4.967 4.350 0.000 0.000 0.296 171 T C -0.228 174.523 174.700 0.085 0.000 1.117 171 T CA -1.020 61.122 62.100 0.070 0.000 1.006 171 T CB 1.703 70.608 68.868 0.060 0.000 1.191 171 T HN 0.185 nan 8.240 nan 0.000 0.508 175 T N 2.135 116.726 114.554 0.060 0.000 2.674 175 T HA 0.052 4.402 4.350 0.000 0.000 0.265 175 T C 2.738 177.467 174.700 0.048 0.000 1.039 175 T CA 2.422 64.537 62.100 0.025 0.000 1.150 175 T CB -0.415 68.478 68.868 0.043 0.000 0.864 175 T HN 0.562 nan 8.240 nan 0.000 0.427 176 A N 1.382 124.301 122.820 0.165 0.000 1.940 176 A HA 0.070 4.390 4.320 0.000 0.000 0.219 176 A C 2.631 180.329 177.584 0.189 0.000 1.176 176 A CA 1.956 54.144 52.037 0.253 0.000 0.631 176 A CB -1.416 17.752 19.000 0.281 0.000 0.814 176 A HN 0.523 nan 8.150 nan 0.000 0.446 177 G N -0.626 108.253 108.800 0.132 0.000 2.440 177 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 177 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 177 G C 1.514 176.467 174.900 0.087 0.000 1.154 177 G CA 1.254 46.421 45.100 0.111 0.000 0.767 177 G HN 0.328 nan 8.290 nan 0.000 0.552 178 V N 1.028 120.965 119.914 0.039 0.000 2.358 178 V HA -0.125 3.995 4.120 0.000 0.000 0.246 178 V C 2.787 178.887 176.094 0.010 0.000 1.047 178 V CA 1.558 63.849 62.300 -0.014 0.000 1.035 178 V CB -0.293 31.475 31.823 -0.092 0.000 0.658 178 V HN 0.410 nan 8.190 nan 0.000 0.452 179 I N -0.628 119.968 120.570 0.043 0.000 2.286 179 I HA -0.202 3.968 4.170 0.000 0.000 0.245 179 I C 2.707 178.960 176.117 0.226 0.000 1.104 179 I CA 1.469 62.837 61.300 0.113 0.000 1.397 179 I CB -0.438 37.654 38.000 0.154 0.000 1.072 179 I HN 0.169 nan 8.210 nan 0.000 0.417 180 R N 0.879 121.542 120.500 0.273 0.000 2.096 180 R HA -0.226 4.114 4.340 0.000 0.000 0.235 180 R C 1.930 178.371 176.300 0.235 0.000 1.127 180 R CA 2.092 58.412 56.100 0.366 0.000 0.968 180 R CB -0.192 30.346 30.300 0.397 0.000 0.861 180 R HN 0.320 nan 8.270 nan 0.000 0.440 181 D N -0.857 119.632 120.400 0.149 0.000 2.097 181 D HA -0.231 4.409 4.640 0.000 0.000 0.195 181 D C 1.765 178.075 176.300 0.017 0.000 0.989 181 D CA 1.154 55.208 54.000 0.090 0.000 0.827 181 D CB -0.159 40.678 40.800 0.062 0.000 0.966 181 D HN 0.273 nan 8.370 nan 0.000 0.456 182 Y N -0.174 120.029 120.300 -0.162 0.000 2.128 182 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 182 Y C 1.648 177.289 175.900 -0.432 0.000 1.154 182 Y CA 1.606 59.507 58.100 -0.332 0.000 1.149 182 Y CB -0.592 37.581 38.460 -0.478 0.000 0.976 182 Y HN -0.004 nan 8.280 nan 0.000 0.505 183 F N -0.061 119.593 119.950 -0.494 0.000 2.259 183 F HA -0.117 4.410 4.527 0.000 0.000 0.298 183 F C 2.459 177.963 175.800 -0.493 0.000 1.088 183 F CA 1.680 59.192 58.000 -0.814 0.000 1.358 183 F CB -1.071 37.098 39.000 -1.385 0.000 1.040 183 F HN -0.037 nan 8.300 nan 0.000 0.505 184 T N -0.422 114.115 114.554 -0.030 0.000 2.720 184 T HA -0.235 4.115 4.350 0.000 0.000 0.268 184 T C 1.999 176.726 174.700 0.045 0.000 1.037 184 T CA 1.559 63.767 62.100 0.180 0.000 1.144 184 T CB -0.198 68.797 68.868 0.213 0.000 0.864 184 T HN 0.046 nan 8.240 nan 0.000 0.444 185 K N 0.461 120.816 120.400 -0.076 0.000 2.097 185 K HA -0.017 4.303 4.320 0.000 0.000 0.206 185 K C 2.166 178.699 176.600 -0.112 0.000 1.049 185 K CA 0.644 56.876 56.287 -0.093 0.000 0.933 185 K CB -0.454 31.959 32.500 -0.145 0.000 0.717 185 K HN 0.127 nan 8.250 nan 0.000 0.442 186 V N 1.171 120.925 119.914 -0.267 0.000 2.343 186 V HA -0.268 3.853 4.120 0.000 0.000 0.247 186 V C 1.922 178.047 176.094 0.050 0.000 1.051 186 V CA 1.702 63.893 62.300 -0.181 0.000 1.036 186 V CB -0.331 31.300 31.823 -0.320 0.000 0.654 186 V HN 0.295 nan 8.190 nan 0.000 0.451 187 K N 0.119 120.568 120.400 0.081 0.000 2.057 187 K HA -0.168 4.152 4.320 0.000 0.000 0.207 187 K C 2.092 178.755 176.600 0.105 0.000 1.049 187 K CA 1.611 57.976 56.287 0.129 0.000 0.931 187 K CB -0.311 32.303 32.500 0.191 0.000 0.714 187 K HN 0.406 nan 8.250 nan 0.000 0.440 188 N N 0.365 119.126 118.700 0.102 0.000 2.104 188 N HA -0.168 4.572 4.740 0.000 0.000 0.190 188 N C 0.873 176.456 175.510 0.121 0.000 1.024 188 N CA 0.869 53.977 53.050 0.097 0.000 0.853 188 N CB -0.511 38.030 38.487 0.091 0.000 1.008 188 N HN 0.190 nan 8.380 nan 0.000 0.424 192 K N 1.874 122.233 120.400 -0.069 0.000 2.097 192 K HA -0.042 4.278 4.320 0.000 0.000 0.205 192 K C 1.629 178.139 176.600 -0.149 0.000 1.050 192 K CA 1.309 57.580 56.287 -0.026 0.000 0.938 192 K CB 0.044 32.611 32.500 0.110 0.000 0.718 192 K HN 0.055 nan 8.250 nan 0.000 0.442 193 K N 0.948 121.060 120.400 -0.480 0.000 2.026 193 K HA -0.204 4.116 4.320 0.000 0.000 0.208 193 K C 2.196 178.623 176.600 -0.287 0.000 1.048 193 K CA 1.550 57.436 56.287 -0.668 0.000 0.929 193 K CB -0.006 31.979 32.500 -0.858 0.000 0.713 193 K HN 0.223 nan 8.250 nan 0.000 0.439 194 E N 0.978 121.060 120.200 -0.197 0.000 2.106 194 E HA -0.201 4.149 4.350 0.000 0.000 0.192 194 E C 2.006 178.569 176.600 -0.062 0.000 0.984 194 E CA 0.701 57.037 56.400 -0.106 0.000 0.806 194 E CB 0.034 29.687 29.700 -0.077 0.000 0.750 194 E HN 0.107 nan 8.360 nan 0.000 0.458 195 L N 0.840 122.034 121.223 -0.048 0.000 2.056 195 L HA 0.007 4.347 4.340 0.000 0.000 0.207 195 L C 2.295 179.167 176.870 0.004 0.000 1.078 195 L CA 2.033 56.866 54.840 -0.013 0.000 0.749 195 L CB -0.790 41.271 42.059 0.003 0.000 0.901 195 L HN 0.213 nan 8.230 nan 0.000 0.433 196 A N -0.847 121.984 122.820 0.018 0.000 1.865 196 A HA -0.323 3.997 4.320 0.000 0.000 0.217 196 A C 2.292 179.889 177.584 0.022 0.000 1.191 196 A CA 2.009 54.078 52.037 0.054 0.000 0.623 196 A CB -0.825 18.266 19.000 0.152 0.000 0.826 196 A HN 0.581 nan 8.150 nan 0.000 0.444 197 Q N -0.117 119.677 119.800 -0.010 0.000 2.061 197 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 197 Q C 2.100 178.095 176.000 -0.007 0.000 0.984 197 Q CA 2.415 58.210 55.803 -0.014 0.000 0.846 197 Q CB -0.276 28.440 28.738 -0.037 0.000 0.902 197 Q HN 0.663 nan 8.270 nan 0.000 0.421 198 K N -0.001 120.392 120.400 -0.011 0.000 2.074 198 K HA -0.201 4.119 4.320 0.000 0.000 0.209 198 K C 1.371 177.971 176.600 0.001 0.000 1.048 198 K CA 1.762 58.046 56.287 -0.006 0.000 0.926 198 K CB -0.038 32.458 32.500 -0.007 0.000 0.713 198 K HN 0.334 nan 8.250 nan 0.000 0.444 199 E N -1.015 119.188 120.200 0.006 0.000 2.502 199 E HA 0.019 4.369 4.350 0.000 0.000 0.194 199 E C 0.594 177.200 176.600 0.010 0.000 1.062 199 E CA 0.368 56.774 56.400 0.009 0.000 0.867 199 E CB 0.303 30.012 29.700 0.014 0.000 0.888 199 E HN 0.603 nan 8.360 nan 0.000 0.510 200 G N 2.355 111.161 108.800 0.010 0.000 2.179 200 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 200 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 200 G C -0.053 174.857 174.900 0.017 0.000 1.010 200 G CA 0.459 45.566 45.100 0.011 0.000 0.736 200 G HN 0.165 nan 8.290 nan 0.000 0.513 201 K N 0.054 120.469 120.400 0.025 0.000 2.123 201 K HA 0.469 4.789 4.320 0.000 0.000 0.259 201 K C 0.210 176.839 176.600 0.049 0.000 0.960 201 K CA -0.741 55.565 56.287 0.031 0.000 0.872 201 K CB 1.729 34.249 32.500 0.033 0.000 1.079 201 K HN 0.270 nan 8.250 nan 0.000 0.440 202 E N 1.982 122.208 120.200 0.042 0.000 2.338 202 E HA 0.029 4.379 4.350 0.000 0.000 0.272 202 E C -1.169 175.485 176.600 0.090 0.000 1.029 202 E CA -0.310 56.126 56.400 0.060 0.000 0.872 202 E CB 0.541 30.260 29.700 0.031 0.000 1.015 202 E HN 0.294 nan 8.360 nan 0.000 0.417 203 F N 3.315 123.245 119.950 -0.034 0.000 2.424 203 F HA 0.136 4.663 4.527 0.000 0.000 0.356 203 F C 0.715 176.497 175.800 -0.030 0.000 1.110 203 F CA -0.110 57.861 58.000 -0.049 0.000 1.161 203 F CB 0.976 39.926 39.000 -0.083 0.000 1.115 203 F HN 0.348 nan 8.300 nan 0.000 0.507 204 T N 0.610 114.762 114.554 -0.669 0.000 3.339 204 T HA 0.294 4.644 4.350 0.000 0.000 0.292 204 T C 0.146 174.515 174.700 -0.553 0.000 1.012 204 T CA -0.254 61.581 62.100 -0.443 0.000 0.937 204 T CB -0.381 68.347 68.868 -0.233 0.000 1.164 204 T HN 0.698 nan 8.240 nan 0.000 0.509 205 E N 1.439 120.997 120.200 -1.070 0.000 2.869 205 E HA 0.158 4.508 4.350 0.000 0.000 0.207 205 E C -0.504 176.046 176.600 -0.084 0.000 0.986 205 E CA -0.379 55.694 56.400 -0.546 0.000 1.131 205 E CB 0.679 30.101 29.700 -0.463 0.000 1.098 205 E HN 0.348 nan 8.360 nan 0.000 0.459 206 T N 1.814 116.389 114.554 0.036 0.000 2.933 206 T HA -0.015 4.335 4.350 0.000 0.000 0.306 206 T C -0.173 174.686 174.700 0.264 0.000 1.045 206 T CA 0.659 62.990 62.100 0.385 0.000 1.143 206 T CB 0.369 69.389 68.868 0.254 0.000 1.003 206 T HN 0.084 nan 8.240 nan 0.000 0.540 207 D N 2.146 122.709 120.400 0.271 0.000 2.855 207 D HA 0.213 4.853 4.640 0.000 0.000 0.241 207 D C 0.523 176.781 176.300 -0.070 0.000 1.277 207 D CA -0.776 53.235 54.000 0.018 0.000 0.918 207 D CB 1.252 42.007 40.800 -0.075 0.000 1.462 207 D HN 0.206 nan 8.370 nan 0.000 0.559 208 L N 3.537 124.733 121.223 -0.045 0.000 2.043 208 L HA -0.036 4.304 4.340 0.000 0.000 0.212 208 L C 1.124 177.966 176.870 -0.048 0.000 1.075 208 L CA 1.787 56.615 54.840 -0.021 0.000 0.752 208 L CB -0.460 41.598 42.059 -0.001 0.000 0.891 208 L HN 0.423 nan 8.230 nan 0.000 0.432 212 V N 1.513 121.438 119.914 0.019 0.000 2.343 212 V HA -0.115 4.005 4.120 0.000 0.000 0.247 212 V C 2.370 178.508 176.094 0.073 0.000 1.051 212 V CA 2.457 64.785 62.300 0.047 0.000 1.036 212 V CB -1.197 30.654 31.823 0.046 0.000 0.654 212 V HN 0.323 nan 8.190 nan 0.000 0.451 213 G N 0.018 108.863 108.800 0.076 0.000 2.440 213 G HA2 -0.258 3.703 3.960 0.000 0.000 0.218 213 G HA3 -0.258 3.703 3.960 0.000 0.000 0.218 213 G C 0.878 175.842 174.900 0.108 0.000 1.154 213 G CA 0.839 45.986 45.100 0.077 0.000 0.767 213 G HN 0.648 nan 8.290 nan 0.000 0.552 217 L N 0.556 121.830 121.223 0.084 0.000 2.191 217 L HA -0.062 4.278 4.340 0.000 0.000 0.212 217 L C 2.228 179.162 176.870 0.107 0.000 1.103 217 L CA 1.693 56.605 54.840 0.121 0.000 0.769 217 L CB -0.406 41.737 42.059 0.140 0.000 0.908 217 L HN 0.339 nan 8.230 nan 0.000 0.438 218 R N 0.194 120.745 120.500 0.084 0.000 2.310 218 R HA 0.031 4.371 4.340 0.000 0.000 0.202 218 R C 0.284 176.622 176.300 0.063 0.000 0.933 218 R CA -0.073 56.067 56.100 0.066 0.000 1.054 218 R CB 0.141 30.472 30.300 0.052 0.000 0.985 218 R HN 0.175 nan 8.270 nan 0.000 0.489 219 K N -0.302 120.145 120.400 0.078 0.000 3.160 219 K HA -0.263 4.058 4.320 0.000 0.000 0.280 219 K C 0.389 177.023 176.600 0.056 0.000 1.154 219 K CA 0.893 57.225 56.287 0.076 0.000 0.822 219 K CB -0.853 31.688 32.500 0.068 0.000 1.239 219 K HN 0.232 nan 8.250 nan 0.000 0.489 220 K N 0.358 120.789 120.400 0.050 0.000 2.103 220 K HA 0.009 4.329 4.320 0.000 0.000 0.204 220 K C 1.235 177.858 176.600 0.038 0.000 1.052 220 K CA 1.437 57.748 56.287 0.040 0.000 0.945 220 K CB -0.039 32.483 32.500 0.037 0.000 0.722 220 K HN 0.484 nan 8.250 nan 0.000 0.443 221 I N -1.895 118.701 120.570 0.043 0.000 2.865 221 I HA 0.441 4.611 4.170 0.000 0.000 0.302 221 I C -2.983 173.165 176.117 0.052 0.000 1.140 221 I CA -3.010 58.313 61.300 0.039 0.000 1.021 221 I CB 2.426 40.443 38.000 0.029 0.000 1.233 221 I HN -0.241 nan 8.210 nan 0.000 0.427 222 P HA 0.299 nan 4.420 nan 0.000 0.279 222 P C -0.618 176.727 177.300 0.076 0.000 1.252 222 P CA -0.316 62.837 63.100 0.089 0.000 0.811 222 P CB 1.282 33.035 31.700 0.088 0.000 1.035 223 A N 2.971 125.859 122.820 0.114 0.000 2.409 223 A HA 0.355 4.675 4.320 0.000 0.000 0.262 223 A C 0.560 178.239 177.584 0.158 0.000 1.113 223 A CA -0.195 51.910 52.037 0.113 0.000 0.790 223 A CB -0.142 18.963 19.000 0.174 0.000 1.046 223 A HN 0.374 nan 8.150 nan 0.000 0.496 227 A N 4.477 127.159 122.820 -0.229 0.000 2.513 227 A HA 0.439 4.759 4.320 0.000 0.000 0.296 227 A C -1.059 176.319 177.584 -0.343 0.000 1.052 227 A CA -0.621 51.315 52.037 -0.168 0.000 0.714 227 A CB 1.178 20.149 19.000 -0.049 0.000 1.279 227 A HN 0.846 nan 8.150 nan 0.000 0.397 228 H N 1.088 120.113 119.070 -0.075 0.000 2.348 228 H HA 0.226 4.782 4.556 0.000 0.000 0.306 228 H C 0.853 176.153 175.328 -0.046 0.000 1.034 228 H CA 0.550 56.555 56.048 -0.072 0.000 1.395 228 H CB 0.111 29.822 29.762 -0.086 0.000 1.495 228 H HN 0.691 nan 8.280 nan 0.000 0.616 229 R N 1.140 121.707 120.500 0.111 0.000 2.543 229 R HA 0.184 4.524 4.340 0.000 0.000 0.277 229 R C 1.201 177.490 176.300 -0.019 0.000 1.074 229 R CA 0.399 56.519 56.100 0.033 0.000 1.076 229 R CB 0.767 31.091 30.300 0.040 0.000 0.993 229 R HN 0.268 nan 8.270 nan 0.000 0.459 230 A N 3.470 126.254 122.820 -0.059 0.000 1.948 230 A HA -0.250 4.070 4.320 0.000 0.000 0.220 230 A C 1.549 179.088 177.584 -0.075 0.000 1.177 230 A CA 2.016 54.000 52.037 -0.089 0.000 0.636 230 A CB -0.514 18.412 19.000 -0.124 0.000 0.815 230 A HN 0.974 nan 8.150 nan 0.000 0.449 231 D N -0.121 120.247 120.400 -0.053 0.000 2.144 231 D HA -0.180 4.460 4.640 0.000 0.000 0.200 231 D C 0.921 177.181 176.300 -0.066 0.000 0.978 231 D CA 1.398 55.369 54.000 -0.048 0.000 0.833 231 D CB -0.729 40.059 40.800 -0.020 0.000 0.961 231 D HN 0.388 nan 8.370 nan 0.000 0.470 232 D N 0.724 121.094 120.400 -0.050 0.000 2.144 232 D HA -0.055 4.585 4.640 0.000 0.000 0.199 232 D C 2.399 178.552 176.300 -0.245 0.000 0.984 232 D CA 0.509 54.455 54.000 -0.090 0.000 0.834 232 D CB -0.083 40.743 40.800 0.044 0.000 0.955 232 D HN 0.367 nan 8.370 nan 0.000 0.465 233 I N 0.574 121.045 120.570 -0.164 0.000 2.226 233 I HA -0.231 3.939 4.170 0.000 0.000 0.245 233 I C 2.376 178.374 176.117 -0.198 0.000 1.100 233 I CA 0.718 61.912 61.300 -0.177 0.000 1.374 233 I CB -0.131 37.802 38.000 -0.111 0.000 1.057 233 I HN -0.046 nan 8.210 nan 0.000 0.413 234 L N -0.208 120.921 121.223 -0.158 0.000 2.109 234 L HA -0.142 4.198 4.340 0.000 0.000 0.207 234 L C 2.616 179.391 176.870 -0.157 0.000 1.086 234 L CA 1.248 56.008 54.840 -0.133 0.000 0.760 234 L CB -0.950 41.053 42.059 -0.093 0.000 0.910 234 L HN 0.218 nan 8.230 nan 0.000 0.437 235 T N 0.232 114.669 114.554 -0.195 0.000 2.684 235 T HA -0.244 4.106 4.350 0.000 0.000 0.267 235 T C 2.083 176.593 174.700 -0.315 0.000 1.036 235 T CA 1.476 63.456 62.100 -0.200 0.000 1.148 235 T CB -0.351 68.415 68.868 -0.169 0.000 0.863 235 T HN 0.452 nan 8.240 nan 0.000 0.436 236 A N 1.201 123.624 122.820 -0.662 0.000 1.892 236 A HA -0.108 4.212 4.320 0.000 0.000 0.218 236 A C 2.309 179.799 177.584 -0.156 0.000 1.188 236 A CA 1.609 53.314 52.037 -0.555 0.000 0.631 236 A CB -0.879 17.790 19.000 -0.552 0.000 0.822 236 A HN 0.560 nan 8.150 nan 0.000 0.447 237 I N -1.249 119.223 120.570 -0.163 0.000 2.315 237 I HA -0.232 3.938 4.170 0.000 0.000 0.248 237 I C 2.767 178.810 176.117 -0.124 0.000 1.117 237 I CA 1.167 62.394 61.300 -0.121 0.000 1.404 237 I CB -0.355 37.582 38.000 -0.104 0.000 1.071 237 I HN 0.271 nan 8.210 nan 0.000 0.419 238 R N 0.731 121.170 120.500 -0.101 0.000 2.081 238 R HA -0.122 4.218 4.340 0.000 0.000 0.235 238 R C 2.347 178.610 176.300 -0.062 0.000 1.131 238 R CA 1.462 57.516 56.100 -0.077 0.000 0.960 238 R CB -0.373 29.900 30.300 -0.046 0.000 0.856 238 R HN 0.364 nan 8.270 nan 0.000 0.436 239 I N 0.455 121.034 120.570 0.015 0.000 2.226 239 I HA -0.250 3.920 4.170 0.000 0.000 0.245 239 I C 2.638 178.686 176.117 -0.116 0.000 1.100 239 I CA 1.195 62.582 61.300 0.146 0.000 1.374 239 I CB -0.453 37.785 38.000 0.397 0.000 1.057 239 I HN 0.176 nan 8.210 nan 0.000 0.413 240 A N 0.629 123.206 122.820 -0.406 0.000 1.908 240 A HA -0.237 4.083 4.320 0.000 0.000 0.218 240 A C 2.209 179.346 177.584 -0.744 0.000 1.181 240 A CA 1.817 53.147 52.037 -1.177 0.000 0.627 240 A CB -0.602 17.990 19.000 -0.679 0.000 0.818 240 A HN 0.464 nan 8.150 nan 0.000 0.445 241 E N -0.778 119.199 120.200 -0.373 0.000 2.106 241 E HA -0.198 4.152 4.350 0.000 0.000 0.192 241 E C 2.058 178.515 176.600 -0.237 0.000 0.984 241 E CA 1.049 57.299 56.400 -0.250 0.000 0.806 241 E CB -0.159 29.441 29.700 -0.167 0.000 0.750 241 E HN 0.821 nan 8.360 nan 0.000 0.458 242 E N 0.112 120.165 120.200 -0.246 0.000 2.085 242 E HA -0.188 4.162 4.350 0.000 0.000 0.194 242 E C 1.139 177.455 176.600 -0.474 0.000 0.994 242 E CA 1.076 57.266 56.400 -0.350 0.000 0.801 242 E CB 0.031 29.499 29.700 -0.386 0.000 0.743 242 E HN 0.209 nan 8.360 nan 0.000 0.453 243 F N -0.770 119.058 119.950 -0.203 0.000 2.695 243 F HA 0.321 4.848 4.527 0.000 0.000 0.303 243 F C 1.147 176.870 175.800 -0.128 0.000 1.091 243 F CA 0.447 58.375 58.000 -0.119 0.000 1.300 243 F CB 1.225 40.199 39.000 -0.042 0.000 1.071 243 F HN 0.119 nan 8.300 nan 0.000 0.578 244 G N 1.656 110.386 108.800 -0.117 0.000 2.298 244 G HA2 -0.299 3.662 3.960 0.000 0.000 0.287 244 G HA3 -0.299 3.662 3.960 0.000 0.000 0.287 244 G C -0.190 174.713 174.900 0.005 0.000 1.075 244 G CA 0.237 45.289 45.100 -0.079 0.000 0.960 244 G HN 0.369 nan 8.290 nan 0.000 0.502 245 F N -1.312 118.614 119.950 -0.039 0.000 2.556 245 F HA 0.798 5.325 4.527 0.000 0.000 0.327 245 F C -0.051 175.736 175.800 -0.022 0.000 1.059 245 F CA -2.604 55.366 58.000 -0.051 0.000 0.953 245 F CB 0.798 39.723 39.000 -0.125 0.000 1.227 245 F HN -0.034 nan 8.300 nan 0.000 0.478 246 N N 1.750 120.617 118.700 0.278 0.000 2.525 246 N HA 0.514 5.254 4.740 0.000 0.000 0.271 246 N C -0.806 174.867 175.510 0.273 0.000 1.194 246 N CA -0.229 52.931 53.050 0.184 0.000 0.964 246 N CB 1.392 39.954 38.487 0.126 0.000 1.126 246 N HN 0.858 nan 8.380 nan 0.000 0.452 247 L N -1.720 119.606 121.223 0.171 0.000 2.376 247 L HA 0.816 5.156 4.340 0.000 0.000 0.258 247 L C -1.142 175.794 176.870 0.110 0.000 1.013 247 L CA -0.921 54.031 54.840 0.186 0.000 0.822 247 L CB 1.802 43.981 42.059 0.200 0.000 1.388 247 L HN 0.069 nan 8.230 nan 0.000 0.413 248 V N 2.612 122.592 119.914 0.110 0.000 2.680 248 V HA 0.512 4.632 4.120 0.000 0.000 0.309 248 V C -0.170 175.963 176.094 0.065 0.000 1.052 248 V CA -0.508 61.834 62.300 0.070 0.000 0.908 248 V CB 2.131 33.993 31.823 0.065 0.000 1.001 248 V HN 0.537 nan 8.190 nan 0.000 0.431 249 I N 3.669 124.253 120.570 0.024 0.000 2.315 249 I HA 0.378 4.548 4.170 0.000 0.000 0.291 249 I C 0.190 176.268 176.117 -0.064 0.000 1.006 249 I CA -0.541 60.757 61.300 -0.004 0.000 1.265 249 I CB 1.385 39.369 38.000 -0.027 0.000 1.387 249 I HN 0.615 nan 8.210 nan 0.000 0.475 250 E N 7.054 127.188 120.200 -0.110 0.000 2.259 250 E HA 0.249 4.599 4.350 0.000 0.000 0.281 250 E C 0.538 176.861 176.600 -0.462 0.000 1.027 250 E CA -0.259 55.917 56.400 -0.373 0.000 0.838 250 E CB 0.852 30.276 29.700 -0.460 0.000 1.066 250 E HN 0.540 nan 8.360 nan 0.000 0.401 251 H N 1.957 120.901 119.070 -0.211 0.000 4.823 251 H HA -0.223 4.333 4.556 0.000 0.000 0.064 251 H C 1.021 176.289 175.328 -0.099 0.000 0.599 251 H CA 1.195 57.138 56.048 -0.174 0.000 0.956 251 H CB -1.457 28.109 29.762 -0.326 0.000 0.432 251 H HN 0.819 nan 8.280 nan 0.000 0.798 252 G N 1.586 110.370 108.800 -0.026 0.000 2.393 252 G HA2 -0.344 3.616 3.960 0.000 0.000 0.299 252 G HA3 -0.344 3.616 3.960 0.000 0.000 0.299 252 G C 0.978 175.919 174.900 0.070 0.000 0.990 252 G CA 1.674 46.770 45.100 -0.007 0.000 1.118 252 G HN 0.712 nan 8.290 nan 0.000 0.513 253 T N -0.019 114.619 114.554 0.141 0.000 2.699 253 T HA -0.117 4.233 4.350 0.000 0.000 0.268 253 T C 1.723 176.520 174.700 0.161 0.000 1.036 253 T CA 1.793 64.003 62.100 0.183 0.000 1.147 253 T CB -0.075 68.932 68.868 0.231 0.000 0.862 253 T HN 0.683 nan 8.240 nan 0.000 0.446 254 E N 0.375 120.602 120.200 0.045 0.000 2.370 254 E HA 0.404 4.754 4.350 0.000 0.000 0.194 254 E C 1.797 178.261 176.600 -0.227 0.000 1.057 254 E CA -0.197 56.111 56.400 -0.153 0.000 1.011 254 E CB 0.183 29.777 29.700 -0.177 0.000 1.132 254 E HN 0.405 nan 8.360 nan 0.000 0.450 255 A N 0.908 123.697 122.820 -0.052 0.000 1.972 255 A HA -0.228 4.092 4.320 0.000 0.000 0.219 255 A C 2.004 179.563 177.584 -0.041 0.000 1.169 255 A CA 1.228 53.242 52.037 -0.039 0.000 0.635 255 A CB -0.758 18.254 19.000 0.021 0.000 0.810 255 A HN 0.578 nan 8.150 nan 0.000 0.446 256 Y N -0.433 119.859 120.300 -0.012 0.000 2.274 256 Y HA -0.037 4.513 4.550 0.000 0.000 0.290 256 Y C 1.760 177.653 175.900 -0.011 0.000 1.145 256 Y CA 1.339 59.432 58.100 -0.011 0.000 1.203 256 Y CB -0.459 37.993 38.460 -0.012 0.000 0.984 256 Y HN 0.166 nan 8.280 nan 0.000 0.533 257 K N 1.396 121.423 120.400 -0.622 0.000 2.362 257 K HA 0.029 4.349 4.320 0.000 0.000 0.200 257 K C 0.949 177.445 176.600 -0.174 0.000 1.046 257 K CA 1.666 57.715 56.287 -0.396 0.000 0.952 257 K CB -0.243 31.969 32.500 -0.480 0.000 0.753 257 K HN 0.714 nan 8.250 nan 0.000 0.466 258 I N -3.107 117.383 120.570 -0.134 0.000 3.597 258 I HA 0.129 4.299 4.170 0.000 0.000 0.323 258 I C 1.126 177.217 176.117 -0.044 0.000 1.535 258 I CA -0.316 60.936 61.300 -0.080 0.000 1.028 258 I CB 0.788 38.735 38.000 -0.088 0.000 1.354 258 I HN -0.165 nan 8.210 nan 0.000 0.544 259 S N 0.854 116.542 115.700 -0.019 0.000 2.419 259 S HA -0.205 4.265 4.470 0.000 0.000 0.233 259 S C 1.883 176.484 174.600 0.002 0.000 1.016 259 S CA 1.469 59.673 58.200 0.006 0.000 0.974 259 S CB -0.259 62.965 63.200 0.040 0.000 0.786 259 S HN 0.684 nan 8.310 nan 0.000 0.492 260 K N 1.246 121.644 120.400 -0.003 0.000 2.057 260 K HA -0.001 4.319 4.320 0.000 0.000 0.206 260 K C 1.898 178.491 176.600 -0.012 0.000 1.050 260 K CA 1.291 57.575 56.287 -0.004 0.000 0.935 260 K CB -0.339 32.159 32.500 -0.005 0.000 0.715 260 K HN 0.285 nan 8.250 nan 0.000 0.439 261 V N 1.887 121.789 119.914 -0.020 0.000 2.295 261 V HA -0.266 3.854 4.120 0.000 0.000 0.246 261 V C 2.324 178.403 176.094 -0.025 0.000 1.049 261 V CA 1.709 63.993 62.300 -0.026 0.000 1.024 261 V CB -0.445 31.356 31.823 -0.037 0.000 0.648 261 V HN 0.316 nan 8.190 nan 0.000 0.447 262 L N 0.130 121.339 121.223 -0.023 0.000 2.046 262 L HA -0.141 4.199 4.340 0.000 0.000 0.208 262 L C 2.742 179.607 176.870 -0.009 0.000 1.077 262 L CA 1.572 56.401 54.840 -0.018 0.000 0.747 262 L CB -0.846 41.205 42.059 -0.014 0.000 0.896 262 L HN 0.353 nan 8.230 nan 0.000 0.432 263 A N -0.198 122.620 122.820 -0.004 0.000 1.898 263 A HA -0.206 4.114 4.320 0.000 0.000 0.216 263 A C 2.203 179.785 177.584 -0.003 0.000 1.181 263 A CA 1.543 53.581 52.037 0.001 0.000 0.620 263 A CB -0.415 18.589 19.000 0.006 0.000 0.819 263 A HN 0.420 nan 8.150 nan 0.000 0.442 264 E N -0.184 120.012 120.200 -0.007 0.000 2.077 264 E HA -0.163 4.187 4.350 0.000 0.000 0.193 264 E C 1.589 178.182 176.600 -0.012 0.000 0.989 264 E CA 1.285 57.679 56.400 -0.010 0.000 0.800 264 E CB -0.111 29.581 29.700 -0.013 0.000 0.746 264 E HN 0.556 nan 8.360 nan 0.000 0.452 265 K N 0.550 120.940 120.400 -0.016 0.000 2.487 265 K HA 0.017 4.337 4.320 0.000 0.000 0.192 265 K C -0.109 176.483 176.600 -0.013 0.000 1.027 265 K CA 0.069 56.343 56.287 -0.020 0.000 1.054 265 K CB 0.252 32.734 32.500 -0.030 0.000 0.824 265 K HN -0.109 nan 8.250 nan 0.000 0.510 266 K N 1.219 121.615 120.400 -0.007 0.000 3.156 266 K HA -0.159 4.161 4.320 0.000 0.000 0.266 266 K C -0.743 175.858 176.600 0.002 0.000 0.966 266 K CA 0.457 56.744 56.287 0.000 0.000 0.719 266 K CB -1.080 31.422 32.500 0.003 0.000 1.333 266 K HN 0.134 nan 8.250 nan 0.000 0.468 267 I N 1.569 122.137 120.570 -0.002 0.000 2.352 267 I HA 0.192 4.362 4.170 0.000 0.000 0.290 267 I C -1.685 174.436 176.117 0.007 0.000 1.036 267 I CA -2.761 58.539 61.300 0.001 0.000 1.336 267 I CB 0.205 38.199 38.000 -0.010 0.000 1.407 267 I HN -0.002 nan 8.210 nan 0.000 0.497 268 P HA 0.334 nan 4.420 nan 0.000 0.277 268 P C -0.722 176.584 177.300 0.010 0.000 1.240 268 P CA -0.340 62.770 63.100 0.016 0.000 0.798 268 P CB 1.308 33.022 31.700 0.023 0.000 0.979 269 V N 2.446 122.364 119.914 0.006 0.000 2.577 269 V HA 0.203 4.323 4.120 0.000 0.000 0.303 269 V C -0.021 176.066 176.094 -0.011 0.000 1.042 269 V CA -0.788 61.508 62.300 -0.007 0.000 0.872 269 V CB 2.256 34.079 31.823 -0.001 0.000 0.998 269 V HN 0.209 nan 8.190 nan 0.000 0.423 270 V N 6.010 125.901 119.914 -0.039 0.000 2.304 270 V HA 0.233 4.353 4.120 0.000 0.000 0.262 270 V C 0.385 176.436 176.094 -0.072 0.000 1.061 270 V CA -0.342 61.928 62.300 -0.049 0.000 0.872 270 V CB 1.165 32.952 31.823 -0.060 0.000 1.077 270 V HN 0.750 nan 8.190 nan 0.000 0.480 271 V N 2.750 122.653 119.914 -0.018 0.000 3.133 271 V HA 1.019 5.139 4.120 0.000 0.000 0.305 271 V C 0.602 176.714 176.094 0.030 0.000 1.084 271 V CA 0.336 62.642 62.300 0.011 0.000 1.089 271 V CB 0.758 32.595 31.823 0.024 0.000 1.073 271 V HN 1.448 nan 8.190 nan 0.000 0.477 272 G N 2.212 111.060 108.800 0.079 0.000 2.570 272 G HA2 0.045 4.005 3.960 0.000 0.000 0.686 272 G HA3 0.045 4.005 3.960 0.000 0.000 0.686 272 G C -3.101 171.946 174.900 0.245 0.000 1.257 272 G CA -0.425 44.740 45.100 0.108 0.000 0.846 272 G HN 0.989 nan 8.290 nan 0.000 0.627 273 P HA 0.395 nan 4.420 nan 0.000 0.271 273 P C 0.685 178.026 177.300 0.068 0.000 1.216 273 P CA -0.217 62.959 63.100 0.125 0.000 0.776 273 P CB 1.050 32.826 31.700 0.127 0.000 0.881 274 L N 1.851 123.092 121.223 0.031 0.000 2.624 274 L HA 0.200 4.540 4.340 0.000 0.000 0.222 274 L C 1.470 178.318 176.870 -0.037 0.000 1.046 274 L CA 0.052 54.879 54.840 -0.021 0.000 0.872 274 L CB -0.148 41.883 42.059 -0.046 0.000 1.190 274 L HN 0.228 nan 8.230 nan 0.000 0.487 275 L N 1.209 122.427 121.223 -0.009 0.000 2.416 275 L HA 0.259 4.599 4.340 0.000 0.000 0.243 275 L C -0.170 176.713 176.870 0.022 0.000 1.373 275 L CA 0.904 55.742 54.840 -0.002 0.000 1.227 275 L CB -0.528 41.536 42.059 0.008 0.000 1.428 275 L HN 0.007 nan 8.230 nan 0.000 0.425 276 T N 1.065 115.633 114.554 0.022 0.000 2.830 276 T HA 0.249 4.599 4.350 0.000 0.000 0.322 276 T C -1.111 173.641 174.700 0.088 0.000 1.501 276 T CA -0.564 61.574 62.100 0.064 0.000 1.036 276 T CB 0.519 69.422 68.868 0.059 0.000 1.379 276 T HN 0.051 nan 8.240 nan 0.000 0.493 277 F N 3.052 122.985 119.950 -0.028 0.000 2.429 277 F HA 0.528 5.055 4.527 0.000 0.000 0.348 277 F C 0.839 176.613 175.800 -0.043 0.000 1.109 277 F CA -0.452 57.529 58.000 -0.033 0.000 1.232 277 F CB 0.654 39.641 39.000 -0.022 0.000 1.157 277 F HN 0.477 nan 8.300 nan 0.000 0.564 278 R N 3.842 123.883 120.500 -0.766 0.000 2.893 278 R HA 0.105 4.445 4.340 0.000 0.000 0.243 278 R C 1.223 177.139 176.300 -0.640 0.000 1.481 278 R CA 0.528 56.285 56.100 -0.571 0.000 1.250 278 R CB -0.342 29.683 30.300 -0.458 0.000 1.213 278 R HN 0.827 nan 8.270 nan 0.000 0.609 279 T N -1.334 113.088 114.554 -0.220 0.000 2.962 279 T HA -0.049 4.302 4.350 0.000 0.000 0.270 279 T C 0.669 175.361 174.700 -0.014 0.000 1.088 279 T CA 0.818 62.953 62.100 0.059 0.000 1.127 279 T CB 0.208 69.168 68.868 0.153 0.000 0.883 279 T HN 0.265 nan 8.240 nan 0.000 0.493 280 K N -0.442 119.897 120.400 -0.102 0.000 2.395 280 K HA 0.541 4.861 4.320 0.000 0.000 0.247 280 K C 0.230 176.769 176.600 -0.102 0.000 0.973 280 K CA -0.908 55.333 56.287 -0.077 0.000 0.828 280 K CB 2.123 34.579 32.500 -0.073 0.000 1.272 280 K HN -0.149 nan 8.250 nan 0.000 0.439 281 L N 2.428 123.615 121.223 -0.059 0.000 2.043 281 L HA -0.214 4.126 4.340 0.000 0.000 0.212 281 L C 2.013 178.848 176.870 -0.058 0.000 1.075 281 L CA 2.032 56.842 54.840 -0.050 0.000 0.752 281 L CB -0.424 41.623 42.059 -0.019 0.000 0.891 281 L HN 0.819 nan 8.230 nan 0.000 0.432 282 E N -1.056 119.110 120.200 -0.056 0.000 2.472 282 E HA -0.182 4.168 4.350 0.000 0.000 0.200 282 E C 1.567 178.094 176.600 -0.122 0.000 1.046 282 E CA 0.919 57.289 56.400 -0.051 0.000 0.871 282 E CB -0.346 29.361 29.700 0.011 0.000 0.806 282 E HN 0.602 nan 8.360 nan 0.000 0.533 283 L N 1.075 122.188 121.223 -0.184 0.000 2.640 283 L HA 0.154 4.494 4.340 0.000 0.000 0.230 283 L C 2.242 179.020 176.870 -0.154 0.000 1.123 283 L CA 0.051 54.761 54.840 -0.215 0.000 0.900 283 L CB -0.062 41.823 42.059 -0.291 0.000 1.146 283 L HN 0.110 nan 8.230 nan 0.000 0.484 284 K N -0.324 120.004 120.400 -0.120 0.000 2.113 284 K HA -0.206 4.114 4.320 0.000 0.000 0.208 284 K C 0.670 177.227 176.600 -0.072 0.000 1.047 284 K CA 1.865 58.089 56.287 -0.106 0.000 0.928 284 K CB -0.132 32.324 32.500 -0.074 0.000 0.716 284 K HN 0.127 nan 8.250 nan 0.000 0.446 285 D N 0.897 121.284 120.400 -0.023 0.000 2.340 285 D HA 0.081 4.721 4.640 0.000 0.000 0.217 285 D C 0.190 176.528 176.300 0.064 0.000 1.081 285 D CA -0.188 53.840 54.000 0.046 0.000 0.842 285 D CB -0.007 40.866 40.800 0.121 0.000 0.934 285 D HN 0.225 nan 8.370 nan 0.000 0.511 286 L N 0.852 122.068 121.223 -0.012 0.000 2.559 286 L HA 0.037 4.377 4.340 0.000 0.000 0.282 286 L C 0.362 177.168 176.870 -0.108 0.000 1.232 286 L CA 0.858 55.676 54.840 -0.037 0.000 0.885 286 L CB 0.524 42.530 42.059 -0.090 0.000 1.131 286 L HN -0.082 nan 8.230 nan 0.000 0.498 290 T N 1.043 115.483 114.554 -0.189 0.000 2.833 290 T HA -0.047 4.303 4.350 0.000 0.000 0.269 290 T C 1.811 176.494 174.700 -0.029 0.000 1.054 290 T CA 1.228 63.260 62.100 -0.113 0.000 1.135 290 T CB -0.129 68.719 68.868 -0.032 0.000 0.869 290 T HN 0.132 nan 8.240 nan 0.000 0.466 291 I N 1.055 121.606 120.570 -0.032 0.000 2.090 291 I HA -0.165 4.005 4.170 0.000 0.000 0.236 291 I C 2.934 179.051 176.117 0.001 0.000 1.064 291 I CA 1.397 62.692 61.300 -0.008 0.000 1.324 291 I CB -0.619 37.373 38.000 -0.013 0.000 1.044 291 I HN 0.233 nan 8.210 nan 0.000 0.399 292 A N 0.672 123.489 122.820 -0.004 0.000 1.908 292 A HA -0.253 4.067 4.320 0.000 0.000 0.218 292 A C 2.304 179.892 177.584 0.007 0.000 1.181 292 A CA 1.895 53.934 52.037 0.004 0.000 0.627 292 A CB -0.537 18.465 19.000 0.002 0.000 0.818 292 A HN 0.364 nan 8.150 nan 0.000 0.445 293 K N -0.474 119.925 120.400 -0.002 0.000 2.025 293 K HA -0.010 4.310 4.320 0.000 0.000 0.207 293 K C 1.905 178.531 176.600 0.044 0.000 1.049 293 K CA 1.419 57.718 56.287 0.020 0.000 0.933 293 K CB -0.374 32.137 32.500 0.018 0.000 0.714 293 K HN 0.465 nan 8.250 nan 0.000 0.438 294 L N 0.864 122.116 121.223 0.047 0.000 2.046 294 L HA -0.182 4.158 4.340 0.000 0.000 0.208 294 L C 2.358 179.249 176.870 0.035 0.000 1.077 294 L CA 1.072 55.941 54.840 0.049 0.000 0.747 294 L CB -0.462 41.627 42.059 0.049 0.000 0.896 294 L HN 0.181 nan 8.230 nan 0.000 0.432 295 L N -0.217 121.024 121.223 0.030 0.000 2.083 295 L HA -0.226 4.114 4.340 0.000 0.000 0.209 295 L C 2.738 179.624 176.870 0.027 0.000 1.083 295 L CA 1.217 56.074 54.840 0.029 0.000 0.752 295 L CB -0.487 41.590 42.059 0.030 0.000 0.899 295 L HN 0.252 nan 8.230 nan 0.000 0.433 296 K N 0.025 120.440 120.400 0.026 0.000 2.097 296 K HA -0.180 4.140 4.320 0.000 0.000 0.206 296 K C 1.002 177.616 176.600 0.024 0.000 1.049 296 K CA 1.486 57.787 56.287 0.024 0.000 0.933 296 K CB 0.045 32.558 32.500 0.022 0.000 0.717 296 K HN 0.299 nan 8.250 nan 0.000 0.442 297 D N -0.518 119.898 120.400 0.027 0.000 2.328 297 D HA 0.052 4.692 4.640 0.000 0.000 0.226 297 D C 0.548 176.860 176.300 0.020 0.000 1.066 297 D CA 0.722 54.736 54.000 0.024 0.000 0.861 297 D CB 0.453 41.270 40.800 0.028 0.000 0.912 297 D HN 0.469 nan 8.370 nan 0.000 0.521 298 G N 0.878 109.691 108.800 0.022 0.000 2.225 298 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 298 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 298 G C 0.261 175.172 174.900 0.019 0.000 1.060 298 G CA 0.021 45.133 45.100 0.020 0.000 0.833 298 G HN 0.260 nan 8.290 nan 0.000 0.498 299 V N 0.744 120.671 119.914 0.022 0.000 2.546 299 V HA 0.516 4.636 4.120 0.000 0.000 0.284 299 V C 0.896 177.004 176.094 0.023 0.000 1.050 299 V CA -0.816 61.496 62.300 0.020 0.000 0.981 299 V CB 1.654 33.490 31.823 0.022 0.000 0.990 299 V HN 0.488 nan 8.190 nan 0.000 0.474 300 L N 7.737 128.973 121.223 0.022 0.000 2.433 300 L HA 0.447 4.787 4.340 0.000 0.000 0.275 300 L C -0.215 176.670 176.870 0.025 0.000 1.128 300 L CA 0.655 55.511 54.840 0.026 0.000 0.875 300 L CB -0.184 41.889 42.059 0.025 0.000 1.171 300 L HN 0.640 nan 8.230 nan 0.000 0.463 301 I N 2.599 123.186 120.570 0.029 0.000 2.785 301 I HA 0.986 5.156 4.170 0.000 0.000 0.302 301 I C -0.651 175.485 176.117 0.031 0.000 1.069 301 I CA -0.806 60.509 61.300 0.026 0.000 1.045 301 I CB 2.063 40.078 38.000 0.025 0.000 1.236 301 I HN 0.664 nan 8.210 nan 0.000 0.429 302 A N 4.334 127.169 122.820 0.026 0.000 2.430 302 A HA 0.864 5.184 4.320 0.000 0.000 0.300 302 A C -1.258 176.340 177.584 0.022 0.000 1.124 302 A CA -0.642 51.414 52.037 0.032 0.000 0.766 302 A CB 1.836 20.859 19.000 0.038 0.000 1.328 302 A HN 0.776 nan 8.150 nan 0.000 0.424 306 D N 1.616 122.139 120.400 0.205 0.000 2.737 306 D HA -0.236 4.404 4.640 0.000 0.000 0.233 306 D C 0.080 176.539 176.300 0.265 0.000 1.155 306 D CA 1.335 55.502 54.000 0.278 0.000 0.667 306 D CB -1.601 39.411 40.800 0.353 0.000 1.060 306 D HN 0.874 nan 8.370 nan 0.000 0.427 307 H N -0.577 118.563 119.070 0.117 0.000 3.167 307 H HA 0.070 4.626 4.556 0.000 0.000 0.306 307 H C -1.416 173.994 175.328 0.137 0.000 0.965 307 H CA -0.044 56.055 56.048 0.084 0.000 1.408 307 H CB 1.008 30.804 29.762 0.057 0.000 1.406 307 H HN 0.049 nan 8.280 nan 0.000 0.576 308 P HA -0.028 nan 4.420 nan 0.000 0.262 308 P C 1.001 178.096 177.300 -0.343 0.000 1.304 308 P CA 0.073 62.727 63.100 -0.743 0.000 0.859 308 P CB 0.384 31.525 31.700 -0.932 0.000 1.310 309 V N 0.537 120.399 119.914 -0.086 0.000 2.282 309 V HA -0.178 3.942 4.120 0.000 0.000 0.249 309 V C 1.553 177.649 176.094 0.003 0.000 1.057 309 V CA 1.729 64.028 62.300 -0.002 0.000 1.032 309 V CB -0.621 31.261 31.823 0.098 0.000 0.645 309 V HN 0.095 nan 8.190 nan 0.000 0.447 310 I N 0.272 120.863 120.570 0.034 0.000 2.465 310 I HA 0.368 4.538 4.170 0.000 0.000 0.291 310 I C -2.696 173.471 176.117 0.083 0.000 1.014 310 I CA -2.283 59.068 61.300 0.084 0.000 1.093 310 I CB 2.047 40.124 38.000 0.128 0.000 1.267 310 I HN 0.010 nan 8.210 nan 0.000 0.431 311 P HA 0.014 nan 4.420 nan 0.000 0.268 311 P C 0.580 177.994 177.300 0.190 0.000 1.204 311 P CA -0.299 62.876 63.100 0.125 0.000 0.768 311 P CB 0.699 32.400 31.700 0.002 0.000 0.842 312 L N 3.901 125.333 121.223 0.347 0.000 2.127 312 L HA -0.196 4.144 4.340 0.000 0.000 0.211 312 L C 2.082 178.946 176.870 -0.010 0.000 1.089 312 L CA 1.821 56.735 54.840 0.123 0.000 0.757 312 L CB -1.205 40.846 42.059 -0.013 0.000 0.899 312 L HN 0.488 nan 8.230 nan 0.000 0.434 313 E N -1.241 118.836 120.200 -0.205 0.000 2.219 313 E HA -0.250 4.100 4.350 0.000 0.000 0.198 313 E C 0.811 177.245 176.600 -0.276 0.000 0.998 313 E CA 1.108 57.278 56.400 -0.382 0.000 0.818 313 E CB -0.045 29.228 29.700 -0.713 0.000 0.741 313 E HN 0.503 nan 8.360 nan 0.000 0.477 314 F N -0.573 119.431 119.950 0.089 0.000 2.750 314 F HA 0.414 4.941 4.527 0.000 0.000 0.297 314 F C 1.457 177.301 175.800 0.072 0.000 1.138 314 F CA -0.015 58.033 58.000 0.081 0.000 1.346 314 F CB -0.088 38.945 39.000 0.056 0.000 0.965 314 F HN 0.020 nan 8.300 nan 0.000 0.514 315 A N 0.350 123.288 122.820 0.196 0.000 1.908 315 A HA -0.237 4.083 4.320 0.000 0.000 0.218 315 A C 2.411 180.027 177.584 0.053 0.000 1.181 315 A CA 2.571 54.675 52.037 0.111 0.000 0.627 315 A CB -1.174 17.878 19.000 0.087 0.000 0.818 315 A HN 0.421 nan 8.150 nan 0.000 0.445 316 T N -2.693 111.927 114.554 0.110 0.000 2.915 316 T HA -0.045 4.305 4.350 0.000 0.000 0.269 316 T C 1.642 176.400 174.700 0.096 0.000 1.071 316 T CA 1.311 63.480 62.100 0.115 0.000 1.132 316 T CB -0.592 68.370 68.868 0.158 0.000 0.878 316 T HN 0.091 nan 8.240 nan 0.000 0.479 317 V N 1.868 121.859 119.914 0.127 0.000 2.307 317 V HA -0.182 3.938 4.120 0.000 0.000 0.245 317 V C 2.953 179.036 176.094 -0.018 0.000 1.045 317 V CA 2.064 64.401 62.300 0.062 0.000 1.024 317 V CB -0.960 30.912 31.823 0.083 0.000 0.651 317 V HN 0.550 nan 8.190 nan 0.000 0.449 318 Q N 0.333 120.138 119.800 0.008 0.000 2.061 318 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 318 Q C 2.207 178.141 176.000 -0.110 0.000 0.984 318 Q CA 2.234 58.022 55.803 -0.026 0.000 0.846 318 Q CB -0.324 28.422 28.738 0.014 0.000 0.902 318 Q HN 0.600 nan 8.270 nan 0.000 0.421 319 A N 0.877 123.588 122.820 -0.182 0.000 1.877 319 A HA -0.091 4.229 4.320 0.000 0.000 0.216 319 A C 2.355 179.558 177.584 -0.636 0.000 1.186 319 A CA 1.722 53.540 52.037 -0.366 0.000 0.620 319 A CB -1.166 17.609 19.000 -0.374 0.000 0.822 319 A HN 0.592 nan 8.150 nan 0.000 0.443 320 A N -1.004 121.378 122.820 -0.730 0.000 1.908 320 A HA -0.132 4.188 4.320 0.000 0.000 0.218 320 A C 2.268 179.659 177.584 -0.322 0.000 1.181 320 A CA 2.375 54.013 52.037 -0.667 0.000 0.627 320 A CB -1.370 17.461 19.000 -0.281 0.000 0.818 320 A HN 0.434 nan 8.150 nan 0.000 0.445 321 T N 0.398 114.838 114.554 -0.190 0.000 2.881 321 T HA 0.180 4.530 4.350 0.000 0.000 0.270 321 T C 1.272 175.976 174.700 0.006 0.000 1.068 321 T CA 0.768 62.828 62.100 -0.068 0.000 1.131 321 T CB -0.556 68.308 68.868 -0.008 0.000 0.871 321 T HN 0.682 nan 8.240 nan 0.000 0.479 325 Y N 0.259 120.516 120.300 -0.071 0.000 2.696 325 Y HA 0.354 4.904 4.550 0.000 0.000 0.255 325 Y C 1.207 177.067 175.900 -0.067 0.000 1.103 325 Y CA 0.290 58.348 58.100 -0.070 0.000 1.126 325 Y CB 1.723 40.135 38.460 -0.080 0.000 1.197 325 Y HN 0.282 nan 8.280 nan 0.000 0.574 326 G N 0.232 109.033 108.800 0.003 0.000 2.176 326 G HA2 -0.193 3.767 3.960 0.000 0.000 0.253 326 G HA3 -0.193 3.767 3.960 0.000 0.000 0.253 326 G C 0.288 175.189 174.900 0.002 0.000 0.979 326 G CA -0.113 44.986 45.100 -0.002 0.000 0.641 326 G HN 0.668 nan 8.290 nan 0.000 0.530 327 A N 0.177 122.998 122.820 0.001 0.000 2.327 327 A HA 0.706 5.026 4.320 0.000 0.000 0.283 327 A C 0.465 178.046 177.584 -0.005 0.000 1.127 327 A CA -0.020 52.016 52.037 -0.002 0.000 0.810 327 A CB 0.540 19.531 19.000 -0.014 0.000 1.066 327 A HN 0.389 nan 8.150 nan 0.000 0.492 328 K N 1.165 121.578 120.400 0.022 0.000 2.118 328 K HA 0.155 4.475 4.320 0.000 0.000 0.267 328 K C 0.968 177.624 176.600 0.093 0.000 0.991 328 K CA -0.503 55.812 56.287 0.047 0.000 0.916 328 K CB 1.529 34.063 32.500 0.057 0.000 1.041 328 K HN 0.900 nan 8.250 nan 0.000 0.455 329 E N 2.841 123.124 120.200 0.138 0.000 2.086 329 E HA -0.314 4.036 4.350 0.000 0.000 0.200 329 E C 0.944 177.746 176.600 0.336 0.000 1.012 329 E CA 1.837 58.414 56.400 0.295 0.000 0.812 329 E CB 0.202 30.073 29.700 0.284 0.000 0.743 329 E HN 0.607 nan 8.360 nan 0.000 0.453 330 E N 0.101 120.446 120.200 0.242 0.000 2.070 330 E HA -0.210 4.140 4.350 0.000 0.000 0.197 330 E C 1.971 178.691 176.600 0.201 0.000 1.004 330 E CA 1.575 58.110 56.400 0.225 0.000 0.805 330 E CB -0.049 29.747 29.700 0.160 0.000 0.744 330 E HN 0.344 nan 8.360 nan 0.000 0.451 331 D N 0.408 120.902 120.400 0.155 0.000 2.144 331 D HA -0.116 4.524 4.640 0.000 0.000 0.200 331 D C 2.101 178.482 176.300 0.135 0.000 0.978 331 D CA 0.685 54.758 54.000 0.122 0.000 0.833 331 D CB -0.189 40.661 40.800 0.083 0.000 0.961 331 D HN 0.151 nan 8.370 nan 0.000 0.470 332 L N 0.324 121.644 121.223 0.162 0.000 2.046 332 L HA -0.156 4.184 4.340 0.000 0.000 0.208 332 L C 2.553 179.586 176.870 0.271 0.000 1.077 332 L CA 0.696 55.630 54.840 0.157 0.000 0.747 332 L CB -0.343 41.740 42.059 0.039 0.000 0.896 332 L HN 0.043 nan 8.230 nan 0.000 0.432 333 L N -0.461 120.976 121.223 0.357 0.000 2.046 333 L HA -0.236 4.104 4.340 0.000 0.000 0.208 333 L C 2.637 179.646 176.870 0.233 0.000 1.077 333 L CA 1.442 56.452 54.840 0.282 0.000 0.747 333 L CB -0.490 41.745 42.059 0.292 0.000 0.896 333 L HN 0.217 nan 8.230 nan 0.000 0.432 334 K N 0.519 121.035 120.400 0.194 0.000 2.057 334 K HA -0.165 4.155 4.320 0.000 0.000 0.207 334 K C 1.931 178.608 176.600 0.128 0.000 1.049 334 K CA 1.680 58.059 56.287 0.154 0.000 0.931 334 K CB -0.345 32.229 32.500 0.123 0.000 0.714 334 K HN 0.444 nan 8.250 nan 0.000 0.440 335 I N -1.442 119.193 120.570 0.107 0.000 3.334 335 I HA -0.079 4.091 4.170 0.000 0.000 0.282 335 I C 1.065 177.224 176.117 0.071 0.000 1.313 335 I CA 1.073 62.418 61.300 0.075 0.000 1.396 335 I CB -0.059 37.972 38.000 0.050 0.000 1.054 335 I HN 0.016 nan 8.210 nan 0.000 0.495 336 L N 0.596 121.875 121.223 0.093 0.000 2.766 336 L HA 0.240 4.580 4.340 0.000 0.000 0.242 336 L C 1.506 178.527 176.870 0.251 0.000 1.136 336 L CA 0.531 55.427 54.840 0.094 0.000 0.933 336 L CB 0.225 42.200 42.059 -0.140 0.000 1.241 336 L HN 0.480 nan 8.230 nan 0.000 0.522 337 T N -4.486 110.202 114.554 0.223 0.000 3.359 337 T HA 0.031 4.381 4.350 0.000 0.000 0.160 337 T C 1.420 176.205 174.700 0.142 0.000 0.924 337 T CA 0.698 62.935 62.100 0.228 0.000 0.951 337 T CB -0.558 68.473 68.868 0.271 0.000 1.404 337 T HN -0.172 nan 8.240 nan 0.000 0.309 338 V N 1.915 121.906 119.914 0.127 0.000 2.427 338 V HA -0.008 4.112 4.120 0.000 0.000 0.248 338 V C 2.254 178.393 176.094 0.075 0.000 1.051 338 V CA 1.992 64.346 62.300 0.091 0.000 1.048 338 V CB -1.520 30.354 31.823 0.085 0.000 0.666 338 V HN 0.367 nan 8.190 nan 0.000 0.456 339 N N 1.631 120.378 118.700 0.078 0.000 2.080 339 N HA -0.028 4.712 4.740 0.000 0.000 0.189 339 N C -0.288 175.255 175.510 0.056 0.000 1.036 339 N CA 2.110 55.197 53.050 0.062 0.000 0.846 339 N CB -1.867 36.656 38.487 0.061 0.000 1.015 339 N HN 0.434 nan 8.380 nan 0.000 0.423 340 P HA -0.080 nan 4.420 nan 0.000 0.216 340 P C 0.981 178.308 177.300 0.044 0.000 1.150 340 P CA 1.560 64.691 63.100 0.053 0.000 0.837 340 P CB -0.062 31.676 31.700 0.064 0.000 0.786 341 A N 0.638 123.489 122.820 0.051 0.000 1.883 341 A HA -0.242 4.078 4.320 0.000 0.000 0.217 341 A C 2.426 180.029 177.584 0.031 0.000 1.186 341 A CA 2.452 54.511 52.037 0.038 0.000 0.624 341 A CB -1.373 17.654 19.000 0.044 0.000 0.822 341 A HN 0.167 nan 8.150 nan 0.000 0.444 342 K N -0.355 120.067 120.400 0.036 0.000 2.026 342 K HA -0.085 4.235 4.320 0.000 0.000 0.208 342 K C 1.769 178.387 176.600 0.029 0.000 1.048 342 K CA 1.745 58.051 56.287 0.032 0.000 0.929 342 K CB -0.353 32.167 32.500 0.034 0.000 0.713 342 K HN 0.491 nan 8.250 nan 0.000 0.439 343 I N 0.987 121.576 120.570 0.032 0.000 2.361 343 I HA -0.246 3.924 4.170 0.000 0.000 0.251 343 I C 1.623 177.757 176.117 0.028 0.000 1.133 343 I CA 0.992 62.310 61.300 0.031 0.000 1.413 343 I CB -0.052 37.967 38.000 0.033 0.000 1.073 343 I HN 0.192 nan 8.210 nan 0.000 0.424 344 L N 0.402 121.639 121.223 0.023 0.000 2.591 344 L HA 0.189 4.529 4.340 0.000 0.000 0.228 344 L C 1.444 178.321 176.870 0.011 0.000 1.133 344 L CA 0.374 55.222 54.840 0.013 0.000 0.880 344 L CB -0.451 41.609 42.059 0.002 0.000 1.033 344 L HN 0.456 nan 8.230 nan 0.000 0.450 345 G N 0.765 109.574 108.800 0.016 0.000 2.176 345 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 345 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 345 G C 0.399 175.305 174.900 0.011 0.000 1.024 345 G CA 0.225 45.334 45.100 0.015 0.000 0.755 345 G HN 0.379 nan 8.290 nan 0.000 0.507 346 L N 0.344 121.573 121.223 0.011 0.000 3.267 346 L HA 0.224 4.564 4.340 0.000 0.000 0.289 346 L C 2.172 179.050 176.870 0.014 0.000 1.260 346 L CA 0.346 55.190 54.840 0.007 0.000 1.034 346 L CB 0.236 42.294 42.059 -0.002 0.000 1.413 346 L HN 0.400 nan 8.230 nan 0.000 0.594 347 E N 0.811 121.023 120.200 0.019 0.000 2.265 347 E HA -0.244 4.106 4.350 0.000 0.000 0.196 347 E C 0.602 177.215 176.600 0.022 0.000 0.996 347 E CA 1.762 58.177 56.400 0.024 0.000 0.832 347 E CB -0.120 29.596 29.700 0.027 0.000 0.756 347 E HN 0.663 nan 8.360 nan 0.000 0.491 348 D N -0.136 120.275 120.400 0.017 0.000 2.340 348 D HA 0.014 4.654 4.640 0.000 0.000 0.220 348 D C 1.710 178.019 176.300 0.014 0.000 1.039 348 D CA 0.058 54.067 54.000 0.015 0.000 0.866 348 D CB 0.058 40.866 40.800 0.013 0.000 0.913 348 D HN 0.114 nan 8.370 nan 0.000 0.523 349 R N -0.255 120.253 120.500 0.013 0.000 2.225 349 R HA 0.350 4.691 4.340 0.000 0.000 0.194 349 R C 0.759 177.067 176.300 0.014 0.000 0.949 349 R CA 0.373 56.480 56.100 0.011 0.000 1.088 349 R CB 0.648 30.950 30.300 0.004 0.000 1.106 349 R HN 0.303 nan 8.270 nan 0.000 0.566 350 I N -5.103 115.477 120.570 0.017 0.000 3.264 350 I HA 0.672 4.842 4.170 0.000 0.000 0.315 350 I C 0.376 176.516 176.117 0.038 0.000 1.154 350 I CA -0.572 60.741 61.300 0.022 0.000 0.962 350 I CB 2.337 40.343 38.000 0.010 0.000 1.265 350 I HN 0.243 nan 8.210 nan 0.000 0.463 351 G N 1.957 110.788 108.800 0.051 0.000 2.194 351 G HA2 -0.167 3.793 3.960 0.000 0.000 0.236 351 G HA3 -0.167 3.793 3.960 0.000 0.000 0.236 351 G C 0.078 175.029 174.900 0.087 0.000 0.987 351 G CA 0.258 45.406 45.100 0.080 0.000 0.635 351 G HN 1.669 nan 8.290 nan 0.000 0.520 352 S N -1.056 114.682 115.700 0.063 0.000 2.588 352 S HA 0.724 5.194 4.470 0.000 0.000 0.269 352 S C -0.699 173.925 174.600 0.041 0.000 1.157 352 S CA -0.798 57.438 58.200 0.059 0.000 0.824 352 S CB 1.614 64.848 63.200 0.057 0.000 1.126 352 S HN 0.757 nan 8.310 nan 0.000 0.464 353 I N 1.533 122.126 120.570 0.037 0.000 2.316 353 I HA 0.444 4.614 4.170 0.000 0.000 0.286 353 I C -0.191 175.949 176.117 0.039 0.000 1.107 353 I CA -0.025 61.293 61.300 0.030 0.000 1.219 353 I CB 0.115 38.125 38.000 0.016 0.000 1.455 353 I HN 0.635 nan 8.210 nan 0.000 0.498 354 E N 6.146 126.365 120.200 0.032 0.000 2.340 354 E HA 0.415 4.765 4.350 0.000 0.000 0.273 354 E C -2.623 173.991 176.600 0.023 0.000 0.891 354 E CA -2.131 54.284 56.400 0.025 0.000 0.757 354 E CB 2.622 32.334 29.700 0.020 0.000 1.231 354 E HN 0.161 nan 8.360 nan 0.000 0.439 355 P HA -0.002 nan 4.420 nan 0.000 0.265 355 P C 0.598 177.907 177.300 0.015 0.000 1.193 355 P CA 1.107 64.217 63.100 0.017 0.000 0.765 355 P CB 0.498 32.204 31.700 0.010 0.000 0.823 356 G N 1.852 110.661 108.800 0.016 0.000 2.268 356 G HA2 -0.209 3.751 3.960 0.000 0.000 0.240 356 G HA3 -0.209 3.751 3.960 0.000 0.000 0.240 356 G C 0.184 175.094 174.900 0.016 0.000 1.010 356 G CA -0.259 44.849 45.100 0.014 0.000 0.618 356 G HN 0.512 nan 8.290 nan 0.000 0.516 357 K N 1.433 121.844 120.400 0.019 0.000 2.168 357 K HA 0.349 4.669 4.320 0.000 0.000 0.258 357 K C -0.308 176.306 176.600 0.023 0.000 1.010 357 K CA -0.574 55.725 56.287 0.021 0.000 0.929 357 K CB 0.473 32.987 32.500 0.023 0.000 0.998 357 K HN 0.190 nan 8.250 nan 0.000 0.479 358 D N 0.862 121.275 120.400 0.022 0.000 2.488 358 D HA 0.003 4.643 4.640 0.000 0.000 0.238 358 D C 0.047 176.367 176.300 0.033 0.000 1.138 358 D CA 0.311 54.327 54.000 0.026 0.000 0.873 358 D CB 0.453 41.265 40.800 0.019 0.000 1.183 358 D HN 0.471 nan 8.370 nan 0.000 0.458 359 A N 2.831 125.679 122.820 0.046 0.000 3.063 359 A HA 0.105 4.425 4.320 0.000 0.000 0.263 359 A C -0.455 177.174 177.584 0.074 0.000 1.736 359 A CA -0.434 51.638 52.037 0.058 0.000 1.408 359 A CB -0.354 18.691 19.000 0.075 0.000 1.108 359 A HN 0.243 nan 8.150 nan 0.000 0.621 360 D N 1.335 121.764 120.400 0.049 0.000 2.412 360 D HA 0.553 5.194 4.640 0.000 0.000 0.224 360 D C -0.442 175.874 176.300 0.027 0.000 1.093 360 D CA 0.437 54.468 54.000 0.051 0.000 0.850 360 D CB 1.025 41.839 40.800 0.023 0.000 1.046 360 D HN 0.369 nan 8.370 nan 0.000 0.507 361 L N 1.371 122.625 121.223 0.051 0.000 2.431 361 L HA 0.573 4.913 4.340 0.000 0.000 0.266 361 L C -0.828 176.063 176.870 0.035 0.000 0.978 361 L CA -1.120 53.711 54.840 -0.016 0.000 0.822 361 L CB 2.547 44.498 42.059 -0.180 0.000 1.310 361 L HN -0.058 nan 8.230 nan 0.000 0.409 362 V N 2.985 122.900 119.914 0.002 0.000 2.483 362 V HA 0.350 4.470 4.120 0.000 0.000 0.297 362 V C -0.157 175.967 176.094 0.051 0.000 1.027 362 V CA -0.709 61.580 62.300 -0.019 0.000 0.855 362 V CB 2.229 33.995 31.823 -0.096 0.000 0.995 362 V HN 0.417 nan 8.190 nan 0.000 0.424 363 V N 4.567 124.484 119.914 0.005 0.000 2.389 363 V HA 0.305 4.425 4.120 0.000 0.000 0.264 363 V C -0.502 175.611 176.094 0.032 0.000 1.049 363 V CA -0.312 62.035 62.300 0.079 0.000 0.932 363 V CB 0.373 32.255 31.823 0.098 0.000 1.011 363 V HN 0.844 nan 8.190 nan 0.000 0.475 364 W N 2.445 123.804 121.300 0.099 0.000 2.578 364 W HA 0.418 5.078 4.660 0.000 0.000 0.346 364 W C 1.552 178.092 176.519 0.035 0.000 1.075 364 W CA -0.383 56.983 57.345 0.035 0.000 1.233 364 W CB 1.732 31.166 29.460 -0.044 0.000 1.358 364 W HN 0.610 nan 8.180 nan 0.000 0.574 365 S N 0.535 116.378 115.700 0.238 0.000 2.489 365 S HA 0.370 4.840 4.470 0.000 0.000 0.228 365 S C 0.666 175.243 174.600 -0.038 0.000 0.995 365 S CA 0.631 58.898 58.200 0.113 0.000 0.934 365 S CB -0.096 63.155 63.200 0.086 0.000 0.771 365 S HN 0.668 nan 8.310 nan 0.000 0.522 366 G N -0.276 108.396 108.800 -0.213 0.000 2.570 366 G HA2 0.329 4.289 3.960 0.000 0.000 0.310 366 G HA3 0.329 4.289 3.960 0.000 0.000 0.310 366 G C -1.642 172.711 174.900 -0.911 0.000 1.266 366 G CA -0.835 43.764 45.100 -0.837 0.000 0.825 366 G HN 0.231 nan 8.290 nan 0.000 0.483 367 H N 1.104 119.601 119.070 -0.955 0.000 2.964 367 H HA 0.167 4.723 4.556 0.000 0.000 0.328 367 H C -1.470 173.450 175.328 -0.681 0.000 1.030 367 H CA -0.725 54.979 56.048 -0.572 0.000 1.445 367 H CB 1.912 31.550 29.762 -0.207 0.000 1.449 367 H HN -0.024 nan 8.280 nan 0.000 0.581 368 P HA -0.125 nan 4.420 nan 0.000 0.221 368 P C 0.650 177.679 177.300 -0.452 0.000 1.145 368 P CA 1.020 63.233 63.100 -1.478 0.000 0.795 368 P CB 0.045 30.459 31.700 -2.143 0.000 0.775 369 F N -1.495 118.421 119.950 -0.056 0.000 2.765 369 F HA 0.171 4.698 4.527 0.000 0.000 0.302 369 F C 1.229 176.982 175.800 -0.080 0.000 1.111 369 F CA -0.745 57.218 58.000 -0.062 0.000 1.359 369 F CB -0.946 38.025 39.000 -0.049 0.000 1.097 369 F HN -0.043 nan 8.300 nan 0.000 0.577 373 S N 1.742 117.498 115.700 0.093 0.000 2.564 373 S HA 0.332 4.802 4.470 0.000 0.000 0.278 373 S C -0.010 174.772 174.600 0.304 0.000 1.333 373 S CA -0.542 57.753 58.200 0.159 0.000 1.048 373 S CB 1.285 64.546 63.200 0.103 0.000 0.900 373 S HN 0.203 nan 8.310 nan 0.000 0.505 374 V N 0.363 120.436 119.914 0.265 0.000 3.001 374 V HA 0.709 4.829 4.120 0.000 0.000 0.314 374 V C -0.387 175.646 176.094 -0.101 0.000 1.099 374 V CA -1.022 61.353 62.300 0.125 0.000 0.989 374 V CB 1.596 33.457 31.823 0.064 0.000 1.040 374 V HN 0.491 nan 8.190 nan 0.000 0.434 375 V N 2.899 122.527 119.914 -0.477 0.000 2.488 375 V HA 0.304 4.424 4.120 0.000 0.000 0.277 375 V C 1.038 177.048 176.094 -0.140 0.000 1.046 375 V CA 0.294 62.199 62.300 -0.659 0.000 0.986 375 V CB 0.597 31.903 31.823 -0.863 0.000 0.989 375 V HN 1.096 nan 8.190 nan 0.000 0.475 376 E N 4.204 124.352 120.200 -0.087 0.000 2.201 376 E HA 0.219 4.569 4.350 0.000 0.000 0.193 376 E C 0.286 176.901 176.600 0.024 0.000 0.957 376 E CA 0.296 56.702 56.400 0.009 0.000 0.858 376 E CB 0.618 30.334 29.700 0.026 0.000 0.816 376 E HN 0.569 nan 8.360 nan 0.000 0.475 377 R N 0.316 120.840 120.500 0.040 0.000 2.707 377 R HA 0.520 4.860 4.340 0.000 0.000 0.272 377 R C -1.420 174.901 176.300 0.034 0.000 1.011 377 R CA -0.568 55.553 56.100 0.035 0.000 0.893 377 R CB 2.633 32.963 30.300 0.049 0.000 1.233 377 R HN -0.167 nan 8.270 nan 0.000 0.464 378 V N 2.179 122.086 119.914 -0.011 0.000 2.709 378 V HA 0.479 4.599 4.120 0.000 0.000 0.308 378 V C -1.430 174.561 176.094 -0.173 0.000 1.062 378 V CA -0.888 61.395 62.300 -0.028 0.000 0.901 378 V CB 1.830 33.645 31.823 -0.013 0.000 1.003 378 V HN 0.594 nan 8.190 nan 0.000 0.425 379 Y N 3.985 124.309 120.300 0.039 0.000 2.364 379 Y HA 0.710 5.260 4.550 0.000 0.000 0.340 379 Y C -0.007 175.919 175.900 0.044 0.000 0.975 379 Y CA -0.700 57.441 58.100 0.067 0.000 1.089 379 Y CB 1.930 40.454 38.460 0.105 0.000 1.192 379 Y HN 0.442 nan 8.280 nan 0.000 0.454 380 I N 3.513 124.189 120.570 0.177 0.000 2.436 380 I HA 0.229 4.399 4.170 0.000 0.000 0.289 380 I C -0.709 175.480 176.117 0.120 0.000 1.010 380 I CA -0.696 60.674 61.300 0.116 0.000 1.098 380 I CB 1.656 39.701 38.000 0.074 0.000 1.266 380 I HN 0.708 nan 8.210 nan 0.000 0.434 381 D N 5.134 125.591 120.400 0.095 0.000 2.751 381 D HA -0.205 4.435 4.640 0.000 0.000 0.233 381 D C 1.107 177.474 176.300 0.112 0.000 1.149 381 D CA 1.502 55.551 54.000 0.081 0.000 0.682 381 D CB -1.046 39.789 40.800 0.058 0.000 1.068 381 D HN 1.166 nan 8.370 nan 0.000 0.429 382 G N -2.093 106.805 108.800 0.162 0.000 2.184 382 G HA2 -0.313 3.647 3.960 0.000 0.000 0.264 382 G HA3 -0.313 3.647 3.960 0.000 0.000 0.264 382 G C 0.338 175.416 174.900 0.296 0.000 0.975 382 G CA 0.384 45.599 45.100 0.191 0.000 0.642 382 G HN 0.608 nan 8.290 nan 0.000 0.536 383 V N 0.701 120.784 119.914 0.282 0.000 2.435 383 V HA 0.475 4.595 4.120 0.000 0.000 0.290 383 V C 0.599 176.795 176.094 0.171 0.000 1.030 383 V CA -0.752 61.684 62.300 0.226 0.000 0.881 383 V CB 1.846 33.737 31.823 0.115 0.000 0.983 383 V HN 0.422 nan 8.190 nan 0.000 0.445 384 E N 2.892 123.105 120.200 0.022 0.000 2.351 384 E HA 0.144 4.494 4.350 0.000 0.000 0.266 384 E C 0.569 177.069 176.600 -0.167 0.000 1.031 384 E CA -0.076 56.087 56.400 -0.395 0.000 0.911 384 E CB 1.085 30.537 29.700 -0.413 0.000 0.986 384 E HN 0.674 nan 8.360 nan 0.000 0.446 385 V N 2.694 122.527 119.914 -0.135 0.000 3.556 385 V HA 0.404 4.524 4.120 0.000 0.000 0.287 385 V C -0.149 175.982 176.094 0.062 0.000 1.422 385 V CA -0.334 61.961 62.300 -0.008 0.000 1.038 385 V CB -0.269 31.586 31.823 0.053 0.000 0.850 385 V HN 0.507 nan 8.190 nan 0.000 0.437 386 F N 0.848 120.689 119.950 -0.181 0.000 2.635 386 F HA 0.760 5.287 4.527 0.000 0.000 0.314 386 F C -0.896 174.793 175.800 -0.184 0.000 1.119 386 F CA -0.949 56.956 58.000 -0.159 0.000 1.000 386 F CB 1.607 40.519 39.000 -0.147 0.000 1.278 386 F HN 0.021 nan 8.300 nan 0.000 0.446 387 R N 4.946 124.841 120.500 -1.009 0.000 2.564 387 R HA 0.439 4.779 4.340 0.000 0.000 0.284 387 R C -1.109 174.589 176.300 -1.003 0.000 1.031 387 R CA -0.996 54.657 56.100 -0.745 0.000 0.904 387 R CB 1.814 31.883 30.300 -0.384 0.000 1.199 387 R HN 0.924 nan 8.270 nan 0.000 0.443 388 R N 3.186 123.326 120.500 -0.600 0.000 2.570 388 R HA -0.014 4.326 4.340 0.000 0.000 0.277 388 R C 0.201 176.356 176.300 -0.241 0.000 1.039 388 R CA -0.175 55.724 56.100 -0.335 0.000 1.065 388 R CB 0.654 30.914 30.300 -0.067 0.000 0.964 388 R HN 0.597 nan 8.270 nan 0.000 0.428 389 E N 0.000 120.089 120.200 -0.186 0.000 2.725 389 E HA 0.000 4.350 4.350 0.000 0.000 0.291 389 E CA 0.000 56.324 56.400 -0.126 0.000 0.976 389 E CB 0.000 29.650 29.700 -0.084 0.000 0.812 389 E HN 0.000 nan 8.360 nan 0.000 0.440