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 1md9_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKGFTPWPDE LAETYRKNGC WAGETFGDLL RDRAAKYGDR IAITCGNTHW DATA SEQUENCE SYRELDTRAD RLAAGFQKLG IQQKDRVVVQ LPNIKEFFEV IFALFRLGAL DATA SEQUENCE PVFALPSHRS SEITYFCEFA EAAAYIIPDA YSGFDYRSLA RQVQSKLPTL DATA SEQUENCE KNIIVAGEAE EFLPLEDLHT EPVKLPEVKS SDVAFLQLSG GSTGLSKLIP DATA SEQUENCE RTHDDYIYSL KRSVEVCWLD HSTVYLAALP XAHNYPLSSP GVLGVLYAGG DATA SEQUENCE RVVLSPSPSP DDAFPLIERE KVTITALVPP LAXVWXDAAS SRRDDLSSLQ DATA SEQUENCE VLQVGGAKFS AEAARRVKAV FGCTLQQVFG XAEGLVNYTR LDDPEEIIVN DATA SEQUENCE TQGKPXSPYD ESRVWDDHDR DVKPGETGHL LTRGPYTIRG YYKAEEHNAA DATA SEQUENCE SFTEDGFYRT GDIVRLTRDG YIVVEGRAKD QINRGGEKVA AEEVENHLLA DATA SEQUENCE HPAVHDAAXV SXPDQFLGER SCVFIIPRDE APKAAELKAF LRERGLAAYK DATA SEQUENCE IPDRVEFVES FPQTGVGKVS KKALREAISE KLLAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.922 176.870 0.087 0.000 1.165 2 L CA 0.000 54.857 54.840 0.028 0.000 0.813 2 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 3 K N 3.328 123.754 120.400 0.043 0.000 2.447 3 K HA 0.525 4.850 4.320 0.009 0.000 0.281 3 K C 1.023 177.577 176.600 -0.078 0.000 1.031 3 K CA 0.797 57.077 56.287 -0.011 0.000 1.019 3 K CB 0.374 32.850 32.500 -0.040 0.000 0.918 3 K HN 1.014 nan 8.250 nan 0.000 0.476 4 G N 2.825 111.552 108.800 -0.121 0.000 2.195 4 G HA2 -0.268 3.697 3.960 0.009 0.000 0.224 4 G HA3 -0.268 3.697 3.960 0.009 0.000 0.224 4 G C -0.155 174.723 174.900 -0.038 0.000 0.990 4 G CA -0.282 44.663 45.100 -0.258 0.000 0.639 4 G HN 0.524 nan 8.290 nan 0.000 0.514 5 F N 2.781 122.683 119.950 -0.080 0.000 2.412 5 F HA 0.668 5.200 4.527 0.008 0.000 0.348 5 F C 0.208 175.948 175.800 -0.100 0.000 1.102 5 F CA 0.087 58.052 58.000 -0.059 0.000 1.196 5 F CB 1.663 40.647 39.000 -0.027 0.000 1.144 5 F HN -0.061 nan 8.300 nan 0.000 0.541 6 T N 7.976 121.973 114.554 -0.929 0.000 2.842 6 T HA 0.359 4.714 4.350 0.009 0.000 0.308 6 T C -2.505 171.477 174.700 -1.197 0.000 1.041 6 T CA -1.157 60.447 62.100 -0.828 0.000 0.964 6 T CB 1.090 69.589 68.868 -0.615 0.000 0.972 6 T HN 0.342 nan 8.240 nan 0.000 0.460 7 P HA 0.215 nan 4.420 nan 0.000 0.274 7 P C 0.086 177.318 177.300 -0.114 0.000 1.256 7 P CA -0.743 62.144 63.100 -0.354 0.000 0.795 7 P CB 0.789 32.504 31.700 0.026 0.000 1.038 8 W N -0.338 120.960 121.300 -0.003 0.000 2.141 8 W HA 0.229 4.893 4.660 0.008 0.000 0.354 8 W C -1.959 174.558 176.519 -0.003 0.000 1.297 8 W CA -1.396 55.975 57.345 0.044 0.000 1.380 8 W CB -0.554 29.033 29.460 0.211 0.000 1.168 8 W HN 0.219 nan 8.180 nan 0.000 0.639 9 P HA -0.030 nan 4.420 nan 0.000 0.268 9 P C 0.598 177.929 177.300 0.052 0.000 1.204 9 P CA 0.353 63.494 63.100 0.070 0.000 0.768 9 P CB 0.644 32.358 31.700 0.024 0.000 0.842 10 D N 2.210 122.633 120.400 0.038 0.000 2.154 10 D HA -0.237 4.408 4.640 0.009 0.000 0.190 10 D C 1.459 177.737 176.300 -0.036 0.000 1.003 10 D CA 1.645 55.657 54.000 0.021 0.000 0.849 10 D CB -0.021 40.788 40.800 0.016 0.000 0.942 10 D HN 0.606 nan 8.370 nan 0.000 0.446 11 E N -0.259 119.909 120.200 -0.052 0.000 2.110 11 E HA -0.150 4.205 4.350 0.009 0.000 0.193 11 E C 2.074 178.567 176.600 -0.179 0.000 0.988 11 E CA 0.258 56.604 56.400 -0.090 0.000 0.804 11 E CB 0.024 29.687 29.700 -0.063 0.000 0.745 11 E HN 0.049 nan 8.360 nan 0.000 0.458 12 L N -0.062 121.031 121.223 -0.216 0.000 2.313 12 L HA 0.065 4.410 4.340 0.009 0.000 0.214 12 L C 1.897 178.306 176.870 -0.769 0.000 1.119 12 L CA 1.197 55.770 54.840 -0.446 0.000 0.809 12 L CB -0.239 41.623 42.059 -0.328 0.000 0.933 12 L HN 0.032 nan 8.230 nan 0.000 0.449 13 A N -0.489 122.072 122.820 -0.432 0.000 1.841 13 A HA -0.202 4.123 4.320 0.009 0.000 0.214 13 A C 2.107 179.368 177.584 -0.539 0.000 1.195 13 A CA 1.688 53.444 52.037 -0.469 0.000 0.611 13 A CB -0.641 18.369 19.000 0.018 0.000 0.835 13 A HN 0.512 nan 8.150 nan 0.000 0.443 14 E N -0.631 119.402 120.200 -0.279 0.000 2.114 14 E HA -0.203 4.152 4.350 0.009 0.000 0.199 14 E C 2.107 178.540 176.600 -0.278 0.000 1.008 14 E CA 1.773 58.049 56.400 -0.206 0.000 0.810 14 E CB -0.612 29.016 29.700 -0.120 0.000 0.739 14 E HN 0.632 nan 8.360 nan 0.000 0.456 15 T N 0.836 115.178 114.554 -0.354 0.000 2.570 15 T HA -0.245 4.110 4.350 0.009 0.000 0.266 15 T C 1.747 176.270 174.700 -0.295 0.000 1.071 15 T CA 1.780 63.700 62.100 -0.301 0.000 1.172 15 T CB -0.785 67.864 68.868 -0.365 0.000 0.864 15 T HN 0.335 nan 8.240 nan 0.000 0.421 16 Y N 1.485 121.413 120.300 -0.620 0.000 2.081 16 Y HA -0.229 4.326 4.550 0.009 0.000 0.280 16 Y C 2.964 178.415 175.900 -0.748 0.000 1.163 16 Y CA 0.975 58.490 58.100 -0.974 0.000 1.135 16 Y CB -0.263 37.032 38.460 -1.942 0.000 0.970 16 Y HN 0.139 nan 8.280 nan 0.000 0.498 17 R N 0.608 120.853 120.500 -0.424 0.000 2.081 17 R HA -0.153 4.192 4.340 0.009 0.000 0.235 17 R C 2.096 178.342 176.300 -0.090 0.000 1.131 17 R CA 1.594 57.621 56.100 -0.123 0.000 0.960 17 R CB -0.377 29.924 30.300 0.001 0.000 0.856 17 R HN 0.374 nan 8.270 nan 0.000 0.436 18 K N 0.421 120.756 120.400 -0.108 0.000 2.097 18 K HA -0.034 4.291 4.320 0.009 0.000 0.205 18 K C 1.295 177.870 176.600 -0.041 0.000 1.050 18 K CA 0.809 57.060 56.287 -0.059 0.000 0.938 18 K CB -0.044 32.420 32.500 -0.059 0.000 0.718 18 K HN 0.061 nan 8.250 nan 0.000 0.442 19 N N 0.674 119.339 118.700 -0.058 0.000 2.471 19 N HA -0.001 4.744 4.740 0.009 0.000 0.205 19 N C 0.412 175.881 175.510 -0.069 0.000 1.251 19 N CA 0.688 53.736 53.050 -0.002 0.000 0.843 19 N CB 0.356 38.912 38.487 0.115 0.000 1.044 19 N HN 0.393 nan 8.380 nan 0.000 0.461 20 G N -0.176 108.584 108.800 -0.067 0.000 2.244 20 G HA2 -0.372 3.593 3.960 0.009 0.000 0.274 20 G HA3 -0.372 3.593 3.960 0.009 0.000 0.274 20 G C 1.275 176.111 174.900 -0.107 0.000 1.002 20 G CA 0.725 45.798 45.100 -0.045 0.000 0.740 20 G HN 0.475 nan 8.290 nan 0.000 0.516 21 C N -1.466 117.648 119.300 -0.309 0.000 2.486 21 C HA 0.207 4.673 4.460 0.009 0.000 0.279 21 C C 1.078 175.953 174.990 -0.192 0.000 1.302 21 C CA 0.107 58.773 59.018 -0.586 0.000 1.720 21 C CB -0.527 26.505 27.740 -1.180 0.000 2.030 21 C HN 0.584 nan 8.230 nan 0.000 0.490 22 W N 0.534 121.663 121.300 -0.285 0.000 2.291 22 W HA 0.529 5.194 4.660 0.008 0.000 0.312 22 W C 0.962 177.427 176.519 -0.090 0.000 1.061 22 W CA -1.236 56.002 57.345 -0.177 0.000 1.296 22 W CB -0.301 29.052 29.460 -0.178 0.000 1.223 22 W HN 0.238 nan 8.180 nan 0.000 0.421 23 A N 2.585 125.497 122.820 0.153 0.000 2.067 23 A HA 0.233 4.558 4.320 0.009 0.000 0.219 23 A C 1.893 179.514 177.584 0.062 0.000 1.158 23 A CA 1.448 53.543 52.037 0.098 0.000 0.661 23 A CB -0.691 18.371 19.000 0.103 0.000 0.801 23 A HN 1.396 nan 8.150 nan 0.000 0.452 24 G N -0.529 108.298 108.800 0.045 0.000 2.143 24 G HA2 -0.261 3.704 3.960 0.009 0.000 0.248 24 G HA3 -0.261 3.704 3.960 0.009 0.000 0.248 24 G C -0.097 174.786 174.900 -0.029 0.000 0.991 24 G CA 0.561 45.669 45.100 0.014 0.000 0.689 24 G HN 1.112 nan 8.290 nan 0.000 0.522 25 E N -0.068 120.103 120.200 -0.048 0.000 2.263 25 E HA 0.757 5.112 4.350 0.009 0.000 0.264 25 E C 0.328 176.819 176.600 -0.181 0.000 0.923 25 E CA -0.334 56.018 56.400 -0.081 0.000 0.802 25 E CB 1.599 31.281 29.700 -0.029 0.000 1.228 25 E HN 0.364 nan 8.360 nan 0.000 0.417 26 T N -1.379 113.027 114.554 -0.246 0.000 2.893 26 T HA 0.305 4.660 4.350 0.009 0.000 0.279 26 T C 0.562 175.123 174.700 -0.231 0.000 0.991 26 T CA -0.730 61.073 62.100 -0.495 0.000 0.950 26 T CB 0.260 68.720 68.868 -0.680 0.000 1.223 26 T HN 0.473 nan 8.240 nan 0.000 0.585 27 F N 0.150 120.074 119.950 -0.042 0.000 2.502 27 F HA 0.195 4.727 4.527 0.008 0.000 0.298 27 F C 2.613 178.621 175.800 0.348 0.000 1.111 27 F CA 0.614 58.754 58.000 0.233 0.000 1.445 27 F CB -0.391 38.666 39.000 0.094 0.000 1.081 27 F HN 0.805 nan 8.300 nan 0.000 0.558 28 G N -0.179 108.803 108.800 0.304 0.000 2.404 28 G HA2 -0.199 3.766 3.960 0.009 0.000 0.214 28 G HA3 -0.199 3.766 3.960 0.009 0.000 0.214 28 G C 1.374 176.373 174.900 0.166 0.000 1.189 28 G CA 0.847 46.101 45.100 0.256 0.000 0.789 28 G HN 0.163 nan 8.290 nan 0.000 0.533 29 D N 0.297 120.740 120.400 0.071 0.000 2.117 29 D HA -0.088 4.557 4.640 0.009 0.000 0.197 29 D C 2.452 178.792 176.300 0.067 0.000 0.987 29 D CA 0.419 54.441 54.000 0.036 0.000 0.829 29 D CB -0.222 40.569 40.800 -0.014 0.000 0.961 29 D HN 0.259 nan 8.370 nan 0.000 0.460 30 L N 0.326 121.630 121.223 0.135 0.000 1.970 30 L HA -0.217 4.128 4.340 0.009 0.000 0.212 30 L C 2.370 179.334 176.870 0.156 0.000 1.071 30 L CA 1.165 56.106 54.840 0.169 0.000 0.751 30 L CB -0.234 42.033 42.059 0.348 0.000 0.889 30 L HN 0.041 nan 8.230 nan 0.000 0.432 31 L N -0.029 121.332 121.223 0.231 0.000 2.017 31 L HA -0.220 4.125 4.340 0.009 0.000 0.208 31 L C 2.677 179.560 176.870 0.022 0.000 1.073 31 L CA 1.806 56.684 54.840 0.062 0.000 0.745 31 L CB -0.796 41.224 42.059 -0.065 0.000 0.894 31 L HN 0.232 nan 8.230 nan 0.000 0.432 32 R N 0.395 120.922 120.500 0.044 0.000 2.094 32 R HA -0.216 4.129 4.340 0.009 0.000 0.239 32 R C 2.148 178.423 176.300 -0.042 0.000 1.137 32 R CA 2.087 58.189 56.100 0.002 0.000 0.943 32 R CB -1.170 29.138 30.300 0.014 0.000 0.850 32 R HN 0.650 nan 8.270 nan 0.000 0.433 33 D N -0.426 119.948 120.400 -0.043 0.000 2.119 33 D HA -0.194 4.451 4.640 0.009 0.000 0.199 33 D C 1.665 177.848 176.300 -0.194 0.000 0.987 33 D CA 1.436 55.377 54.000 -0.098 0.000 0.858 33 D CB -0.046 40.705 40.800 -0.081 0.000 1.008 33 D HN 0.092 nan 8.370 nan 0.000 0.450 34 R N 0.679 121.060 120.500 -0.198 0.000 2.133 34 R HA -0.164 4.181 4.340 0.009 0.000 0.245 34 R C 2.379 178.357 176.300 -0.536 0.000 1.137 34 R CA 1.347 57.195 56.100 -0.421 0.000 0.947 34 R CB -1.495 28.798 30.300 -0.012 0.000 0.865 34 R HN 0.344 nan 8.270 nan 0.000 0.437 35 A N 0.874 123.610 122.820 -0.140 0.000 2.084 35 A HA -0.085 4.240 4.320 0.009 0.000 0.221 35 A C 2.103 179.585 177.584 -0.170 0.000 1.161 35 A CA 1.942 53.943 52.037 -0.061 0.000 0.653 35 A CB -0.342 18.650 19.000 -0.013 0.000 0.802 35 A HN 0.429 nan 8.150 nan 0.000 0.457 36 A N -1.861 120.814 122.820 -0.241 0.000 2.343 36 A HA 0.295 4.620 4.320 0.009 0.000 0.223 36 A C 1.763 179.190 177.584 -0.261 0.000 1.214 36 A CA 0.597 52.514 52.037 -0.200 0.000 0.900 36 A CB 0.063 18.983 19.000 -0.134 0.000 0.942 36 A HN 0.414 nan 8.150 nan 0.000 0.507 37 K N -1.095 119.016 120.400 -0.483 0.000 2.334 37 K HA 0.105 4.430 4.320 0.009 0.000 0.195 37 K C -0.509 175.900 176.600 -0.318 0.000 1.045 37 K CA 0.746 56.776 56.287 -0.428 0.000 1.004 37 K CB 0.233 32.443 32.500 -0.483 0.000 0.837 37 K HN 0.727 nan 8.250 nan 0.000 0.510 38 Y N -2.716 117.492 120.300 -0.154 0.000 2.810 38 Y HA 0.358 4.914 4.550 0.009 0.000 0.255 38 Y C 0.843 176.673 175.900 -0.116 0.000 0.979 38 Y CA -0.800 57.202 58.100 -0.164 0.000 1.106 38 Y CB -0.620 37.691 38.460 -0.248 0.000 1.209 38 Y HN -0.019 nan 8.280 nan 0.000 0.646 39 G N 2.310 111.101 108.800 -0.016 0.000 3.903 39 G HA2 -0.476 3.489 3.960 0.009 0.000 0.260 39 G HA3 -0.476 3.489 3.960 0.009 0.000 0.260 39 G C 0.926 175.885 174.900 0.099 0.000 0.882 39 G CA 1.922 47.036 45.100 0.024 0.000 0.749 39 G HN 0.676 nan 8.290 nan 0.000 1.415 40 D N 0.826 121.271 120.400 0.076 0.000 2.663 40 D HA 0.041 4.687 4.640 0.009 0.000 0.243 40 D C 0.885 177.253 176.300 0.112 0.000 1.218 40 D CA -0.222 53.833 54.000 0.092 0.000 0.846 40 D CB -0.428 40.402 40.800 0.050 0.000 1.014 40 D HN 0.465 nan 8.370 nan 0.000 0.476 41 R N 1.478 122.072 120.500 0.156 0.000 2.220 41 R HA 0.120 4.465 4.340 0.009 0.000 0.340 41 R C 0.180 176.638 176.300 0.263 0.000 1.076 41 R CA -0.748 55.426 56.100 0.124 0.000 0.920 41 R CB 0.232 30.536 30.300 0.007 0.000 1.062 41 R HN -0.030 nan 8.270 nan 0.000 0.469 42 I N 4.447 125.135 120.570 0.197 0.000 3.114 42 I HA -0.217 3.958 4.170 0.009 0.000 0.320 42 I C 1.206 177.491 176.117 0.281 0.000 1.230 42 I CA 0.890 62.328 61.300 0.230 0.000 1.440 42 I CB -0.180 37.928 38.000 0.181 0.000 1.334 42 I HN 0.809 nan 8.210 nan 0.000 0.532 43 A N 7.751 130.676 122.820 0.176 0.000 2.035 43 A HA 0.381 4.706 4.320 0.009 0.000 0.208 43 A C 0.845 178.323 177.584 -0.178 0.000 1.206 43 A CA 0.464 52.435 52.037 -0.111 0.000 0.773 43 A CB 0.383 18.919 19.000 -0.773 0.000 0.878 43 A HN 0.611 nan 8.150 nan 0.000 0.469 44 I N -0.133 120.364 120.570 -0.121 0.000 2.619 44 I HA 0.377 4.552 4.170 0.009 0.000 0.292 44 I C -1.230 174.796 176.117 -0.153 0.000 1.100 44 I CA -0.388 60.774 61.300 -0.229 0.000 1.043 44 I CB 2.743 40.484 38.000 -0.431 0.000 1.239 44 I HN -0.117 nan 8.210 nan 0.000 0.420 45 T N 3.722 118.171 114.554 -0.175 0.000 2.848 45 T HA 0.380 4.735 4.350 0.009 0.000 0.285 45 T C -1.340 173.214 174.700 -0.242 0.000 0.995 45 T CA -0.445 61.500 62.100 -0.259 0.000 0.970 45 T CB 1.523 70.290 68.868 -0.167 0.000 0.976 45 T HN 0.631 nan 8.240 nan 0.000 0.441 46 C N 3.677 122.797 119.300 -0.300 0.000 2.522 46 C HA 0.729 5.194 4.460 0.009 0.000 0.344 46 C C 1.282 176.161 174.990 -0.185 0.000 1.104 46 C CA 0.864 59.758 59.018 -0.208 0.000 1.317 46 C CB -0.769 26.832 27.740 -0.231 0.000 1.896 46 C HN 1.284 nan 8.230 nan 0.000 0.443 47 G N 6.365 115.093 108.800 -0.120 0.000 2.596 47 G HA2 -0.342 3.623 3.960 0.009 0.000 0.304 47 G HA3 -0.342 3.623 3.960 0.009 0.000 0.304 47 G C 0.789 175.625 174.900 -0.107 0.000 1.189 47 G CA 1.129 46.179 45.100 -0.082 0.000 0.986 47 G HN 0.714 nan 8.290 nan 0.000 0.548 48 N N 1.175 119.829 118.700 -0.076 0.000 2.325 48 N HA 0.244 4.989 4.740 0.009 0.000 0.182 48 N C 1.281 176.752 175.510 -0.066 0.000 1.088 48 N CA 1.362 54.391 53.050 -0.034 0.000 0.879 48 N CB 0.208 38.710 38.487 0.025 0.000 0.983 48 N HN 0.965 nan 8.380 nan 0.000 0.471 49 T N -1.296 113.174 114.554 -0.140 0.000 2.860 49 T HA 0.148 4.503 4.350 0.009 0.000 0.299 49 T C -0.278 174.226 174.700 -0.327 0.000 1.045 49 T CA -0.040 61.997 62.100 -0.104 0.000 1.071 49 T CB 0.797 69.603 68.868 -0.103 0.000 0.985 49 T HN 0.085 nan 8.240 nan 0.000 0.537 50 H N 0.281 119.394 119.070 0.072 0.000 2.974 50 H HA 0.286 4.847 4.556 0.008 0.000 0.366 50 H C -1.566 173.950 175.328 0.313 0.000 1.155 50 H CA -0.588 55.522 56.048 0.102 0.000 1.186 50 H CB 1.448 31.264 29.762 0.090 0.000 1.799 50 H HN 0.663 nan 8.280 nan 0.000 0.541 51 W N 2.280 123.621 121.300 0.068 0.000 2.453 51 W HA 0.225 4.890 4.660 0.008 0.000 0.310 51 W C 0.635 177.154 176.519 0.001 0.000 1.000 51 W CA -0.804 56.545 57.345 0.006 0.000 1.367 51 W CB 1.423 30.847 29.460 -0.060 0.000 1.269 51 W HN 0.454 nan 8.180 nan 0.000 0.418 52 S N 2.392 118.212 115.700 0.201 0.000 2.560 52 S HA -0.097 4.378 4.470 0.009 0.000 0.276 52 S C 1.186 175.877 174.600 0.151 0.000 1.350 52 S CA 0.434 58.741 58.200 0.178 0.000 1.024 52 S CB 0.746 64.017 63.200 0.118 0.000 0.864 52 S HN 0.371 nan 8.310 nan 0.000 0.536 53 Y N 2.672 123.008 120.300 0.061 0.000 2.097 53 Y HA -0.108 4.446 4.550 0.008 0.000 0.282 53 Y C 2.789 178.663 175.900 -0.044 0.000 1.152 53 Y CA 2.258 60.373 58.100 0.024 0.000 1.136 53 Y CB -0.738 37.774 38.460 0.087 0.000 0.975 53 Y HN 0.698 nan 8.280 nan 0.000 0.498 54 R N 0.653 121.232 120.500 0.132 0.000 2.096 54 R HA -0.240 4.105 4.340 0.009 0.000 0.240 54 R C 2.221 178.489 176.300 -0.052 0.000 1.139 54 R CA 2.039 58.149 56.100 0.016 0.000 0.952 54 R CB -0.479 29.824 30.300 0.006 0.000 0.854 54 R HN 0.534 nan 8.270 nan 0.000 0.436 55 E N -0.417 119.739 120.200 -0.074 0.000 2.038 55 E HA -0.234 4.121 4.350 0.009 0.000 0.195 55 E C 1.853 178.284 176.600 -0.282 0.000 1.000 55 E CA 1.537 57.820 56.400 -0.195 0.000 0.803 55 E CB -0.334 29.222 29.700 -0.241 0.000 0.750 55 E HN 0.279 nan 8.360 nan 0.000 0.448 56 L N 1.738 122.821 121.223 -0.233 0.000 2.013 56 L HA -0.236 4.109 4.340 0.009 0.000 0.212 56 L C 2.020 178.782 176.870 -0.180 0.000 1.073 56 L CA 2.652 57.360 54.840 -0.219 0.000 0.753 56 L CB -0.949 41.020 42.059 -0.151 0.000 0.890 56 L HN 0.284 nan 8.230 nan 0.000 0.432 57 D N -1.178 119.138 120.400 -0.140 0.000 2.127 57 D HA -0.218 4.427 4.640 0.009 0.000 0.190 57 D C 1.897 178.147 176.300 -0.083 0.000 1.000 57 D CA 2.199 56.140 54.000 -0.097 0.000 0.839 57 D CB -0.406 40.356 40.800 -0.063 0.000 0.955 57 D HN 0.477 nan 8.370 nan 0.000 0.446 58 T N 0.511 115.005 114.554 -0.100 0.000 2.529 58 T HA -0.198 4.157 4.350 0.009 0.000 0.261 58 T C 2.030 176.676 174.700 -0.090 0.000 1.110 58 T CA 1.963 64.008 62.100 -0.092 0.000 1.192 58 T CB -0.389 68.412 68.868 -0.111 0.000 0.864 58 T HN 0.240 nan 8.240 nan 0.000 0.407 59 R N 1.226 121.640 120.500 -0.143 0.000 2.178 59 R HA -0.203 4.142 4.340 0.009 0.000 0.257 59 R C 2.695 178.966 176.300 -0.049 0.000 1.163 59 R CA 1.478 57.528 56.100 -0.084 0.000 0.981 59 R CB -0.745 29.405 30.300 -0.248 0.000 0.878 59 R HN 0.439 nan 8.270 nan 0.000 0.454 60 A N 1.652 124.436 122.820 -0.060 0.000 1.845 60 A HA -0.226 4.099 4.320 0.009 0.000 0.215 60 A C 1.734 179.296 177.584 -0.037 0.000 1.195 60 A CA 1.859 53.883 52.037 -0.022 0.000 0.616 60 A CB -0.530 18.498 19.000 0.046 0.000 0.832 60 A HN 0.187 nan 8.150 nan 0.000 0.443 61 D N -0.483 119.904 120.400 -0.022 0.000 2.103 61 D HA -0.180 4.465 4.640 0.009 0.000 0.190 61 D C 2.219 178.494 176.300 -0.042 0.000 0.997 61 D CA 1.581 55.571 54.000 -0.017 0.000 0.833 61 D CB -0.395 40.395 40.800 -0.016 0.000 0.961 61 D HN 0.460 nan 8.370 nan 0.000 0.447 62 R N -0.121 120.352 120.500 -0.045 0.000 2.080 62 R HA -0.138 4.207 4.340 0.009 0.000 0.236 62 R C 2.346 178.558 176.300 -0.146 0.000 1.137 62 R CA 0.673 56.745 56.100 -0.047 0.000 0.943 62 R CB -0.623 29.691 30.300 0.023 0.000 0.846 62 R HN 0.143 nan 8.270 nan 0.000 0.431 63 L N 1.093 122.149 121.223 -0.278 0.000 2.042 63 L HA -0.144 4.201 4.340 0.009 0.000 0.210 63 L C 2.314 178.922 176.870 -0.436 0.000 1.076 63 L CA 1.946 56.433 54.840 -0.588 0.000 0.749 63 L CB -0.917 40.696 42.059 -0.744 0.000 0.893 63 L HN 0.194 nan 8.230 nan 0.000 0.432 64 A N -0.540 122.152 122.820 -0.213 0.000 1.903 64 A HA -0.250 4.075 4.320 0.009 0.000 0.219 64 A C 2.472 180.051 177.584 -0.008 0.000 1.191 64 A CA 2.485 54.494 52.037 -0.047 0.000 0.638 64 A CB -1.278 17.730 19.000 0.013 0.000 0.823 64 A HN 0.597 nan 8.150 nan 0.000 0.451 65 A N -0.674 122.122 122.820 -0.040 0.000 1.851 65 A HA 0.100 4.425 4.320 0.009 0.000 0.216 65 A C 2.555 180.136 177.584 -0.005 0.000 1.195 65 A CA 2.186 54.216 52.037 -0.012 0.000 0.622 65 A CB -1.652 17.336 19.000 -0.019 0.000 0.831 65 A HN 0.932 nan 8.150 nan 0.000 0.444 66 G N -1.344 107.417 108.800 -0.065 0.000 2.505 66 G HA2 -0.279 3.687 3.960 0.009 0.000 0.220 66 G HA3 -0.279 3.687 3.960 0.009 0.000 0.220 66 G C 1.550 176.498 174.900 0.079 0.000 1.145 66 G CA 1.109 46.181 45.100 -0.045 0.000 0.761 66 G HN 0.511 nan 8.290 nan 0.000 0.571 67 F N 0.408 120.312 119.950 -0.076 0.000 2.102 67 F HA -0.132 4.400 4.527 0.008 0.000 0.298 67 F C 3.065 178.839 175.800 -0.043 0.000 1.105 67 F CA 1.277 59.238 58.000 -0.066 0.000 1.239 67 F CB -0.055 38.897 39.000 -0.081 0.000 0.991 67 F HN 0.208 nan 8.300 nan 0.000 0.474 68 Q N 1.012 120.914 119.800 0.171 0.000 2.124 68 Q HA -0.264 4.081 4.340 0.009 0.000 0.202 68 Q C 2.101 178.136 176.000 0.058 0.000 0.977 68 Q CA 1.535 57.389 55.803 0.085 0.000 0.850 68 Q CB -0.112 28.662 28.738 0.060 0.000 0.901 68 Q HN 0.295 nan 8.270 nan 0.000 0.429 69 K N -0.115 120.321 120.400 0.059 0.000 2.217 69 K HA -0.124 4.201 4.320 0.009 0.000 0.202 69 K C 1.880 178.508 176.600 0.046 0.000 1.051 69 K CA 0.463 56.775 56.287 0.042 0.000 0.952 69 K CB 0.031 32.552 32.500 0.035 0.000 0.736 69 K HN 0.191 nan 8.250 nan 0.000 0.453 70 L N -0.056 121.208 121.223 0.069 0.000 2.275 70 L HA 0.014 4.359 4.340 0.009 0.000 0.215 70 L C 1.169 178.054 176.870 0.026 0.000 1.119 70 L CA 2.051 56.926 54.840 0.060 0.000 0.790 70 L CB 0.071 42.187 42.059 0.094 0.000 0.919 70 L HN 0.503 nan 8.230 nan 0.000 0.443 71 G N -1.593 107.218 108.800 0.019 0.000 2.192 71 G HA2 -0.196 3.769 3.960 0.009 0.000 0.193 71 G HA3 -0.196 3.769 3.960 0.009 0.000 0.193 71 G C 0.421 175.308 174.900 -0.021 0.000 0.999 71 G CA -0.030 45.070 45.100 0.000 0.000 0.659 71 G HN 0.232 nan 8.290 nan 0.000 0.503 72 I N 1.678 122.224 120.570 -0.040 0.000 2.598 72 I HA 0.283 4.458 4.170 0.009 0.000 0.284 72 I C 0.710 176.801 176.117 -0.043 0.000 1.140 72 I CA 0.428 61.678 61.300 -0.084 0.000 1.420 72 I CB 0.691 38.580 38.000 -0.185 0.000 1.387 72 I HN 0.259 nan 8.210 nan 0.000 0.553 73 Q N 4.325 124.098 119.800 -0.046 0.000 2.445 73 Q HA 0.405 4.750 4.340 0.009 0.000 0.281 73 Q C -0.681 175.302 176.000 -0.028 0.000 1.101 73 Q CA -1.001 54.788 55.803 -0.024 0.000 0.833 73 Q CB 1.245 29.973 28.738 -0.018 0.000 1.416 73 Q HN 0.465 nan 8.270 nan 0.000 0.451 74 Q N 0.989 120.783 119.800 -0.011 0.000 2.394 74 Q HA -0.213 4.132 4.340 0.009 0.000 0.347 74 Q C -0.453 175.530 176.000 -0.028 0.000 1.144 74 Q CA 1.445 57.243 55.803 -0.009 0.000 1.050 74 Q CB 0.216 28.954 28.738 -0.001 0.000 1.188 74 Q HN 0.610 nan 8.270 nan 0.000 0.406 75 K N 0.254 120.631 120.400 -0.037 0.000 3.572 75 K HA -0.258 4.067 4.320 0.009 0.000 0.306 75 K C -0.780 175.774 176.600 -0.077 0.000 1.286 75 K CA 1.320 57.571 56.287 -0.059 0.000 1.010 75 K CB -1.218 31.255 32.500 -0.046 0.000 1.268 75 K HN 0.699 nan 8.250 nan 0.000 0.438 76 D N 1.323 121.675 120.400 -0.079 0.000 2.455 76 D HA 0.088 4.733 4.640 0.009 0.000 0.241 76 D C 0.239 176.454 176.300 -0.140 0.000 1.138 76 D CA 0.344 54.283 54.000 -0.101 0.000 0.877 76 D CB 0.549 41.284 40.800 -0.108 0.000 1.187 76 D HN -0.000 nan 8.370 nan 0.000 0.451 77 R N 0.851 121.257 120.500 -0.157 0.000 2.349 77 R HA 0.532 4.877 4.340 0.009 0.000 0.299 77 R C -0.874 175.304 176.300 -0.204 0.000 1.027 77 R CA -0.514 55.465 56.100 -0.203 0.000 0.958 77 R CB 1.172 31.329 30.300 -0.239 0.000 1.047 77 R HN 0.128 nan 8.270 nan 0.000 0.468 78 V N 4.327 124.098 119.914 -0.237 0.000 2.385 78 V HA 0.205 4.330 4.120 0.009 0.000 0.277 78 V C -0.383 175.582 176.094 -0.216 0.000 1.012 78 V CA -0.971 61.188 62.300 -0.235 0.000 0.832 78 V CB 1.527 33.155 31.823 -0.324 0.000 1.028 78 V HN 0.501 nan 8.190 nan 0.000 0.436 79 V N 5.108 124.950 119.914 -0.120 0.000 2.617 79 V HA 0.109 4.234 4.120 0.009 0.000 0.304 79 V C 0.267 176.361 176.094 -0.000 0.000 1.040 79 V CA 0.276 62.544 62.300 -0.053 0.000 1.149 79 V CB 1.167 33.034 31.823 0.073 0.000 0.914 79 V HN 0.573 nan 8.190 nan 0.000 0.487 80 V N 5.386 125.248 119.914 -0.087 0.000 2.443 80 V HA 0.390 4.515 4.120 0.009 0.000 0.293 80 V C -0.048 176.077 176.094 0.052 0.000 1.021 80 V CA -0.422 61.823 62.300 -0.091 0.000 0.848 80 V CB 1.437 33.080 31.823 -0.300 0.000 0.998 80 V HN 0.960 nan 8.190 nan 0.000 0.424 81 Q N 5.488 125.333 119.800 0.075 0.000 2.965 81 Q HA 0.556 4.901 4.340 0.009 0.000 0.288 81 Q C -1.602 174.362 176.000 -0.059 0.000 0.974 81 Q CA -0.258 55.617 55.803 0.120 0.000 0.849 81 Q CB 0.788 29.698 28.738 0.286 0.000 1.280 81 Q HN 0.743 nan 8.270 nan 0.000 0.441 82 L N 2.513 123.715 121.223 -0.036 0.000 2.334 82 L HA 0.655 5.000 4.340 0.009 0.000 0.273 82 L C -2.023 174.703 176.870 -0.240 0.000 1.013 82 L CA -2.190 52.557 54.840 -0.156 0.000 0.816 82 L CB 1.433 43.467 42.059 -0.041 0.000 1.278 82 L HN 0.451 nan 8.230 nan 0.000 0.431 83 P HA 0.114 nan 4.420 nan 0.000 0.333 83 P C -0.928 176.084 177.300 -0.479 0.000 1.343 83 P CA -0.458 62.233 63.100 -0.681 0.000 0.761 83 P CB 0.326 31.134 31.700 -1.487 0.000 1.701 84 N N -0.066 118.365 118.700 -0.448 0.000 2.663 84 N HA 0.271 5.016 4.740 0.009 0.000 0.250 84 N C -0.372 175.014 175.510 -0.208 0.000 1.129 84 N CA -0.002 52.873 53.050 -0.293 0.000 0.995 84 N CB -0.998 37.389 38.487 -0.168 0.000 1.324 84 N HN 0.286 nan 8.380 nan 0.000 0.512 85 I N -2.951 117.508 120.570 -0.184 0.000 3.191 85 I HA 0.445 4.620 4.170 0.009 0.000 0.313 85 I C 0.617 176.716 176.117 -0.030 0.000 1.193 85 I CA -1.008 60.221 61.300 -0.118 0.000 0.968 85 I CB 2.131 40.053 38.000 -0.130 0.000 1.262 85 I HN -0.058 nan 8.210 nan 0.000 0.456 86 K N 0.987 121.281 120.400 -0.177 0.000 2.097 86 K HA -0.136 4.189 4.320 0.009 0.000 0.206 86 K C 1.437 178.043 176.600 0.010 0.000 1.049 86 K CA 1.992 58.056 56.287 -0.372 0.000 0.933 86 K CB -0.144 31.460 32.500 -1.492 0.000 0.717 86 K HN 0.600 nan 8.250 nan 0.000 0.442 87 E N 0.759 121.005 120.200 0.076 0.000 2.097 87 E HA -0.217 4.138 4.350 0.009 0.000 0.196 87 E C 1.596 178.309 176.600 0.188 0.000 1.000 87 E CA 1.218 57.758 56.400 0.235 0.000 0.804 87 E CB -0.492 29.288 29.700 0.133 0.000 0.740 87 E HN 0.293 nan 8.360 nan 0.000 0.454 88 F N 0.206 120.098 119.950 -0.097 0.000 2.141 88 F HA -0.332 4.200 4.527 0.009 0.000 0.300 88 F C 1.547 177.187 175.800 -0.266 0.000 1.079 88 F CA 1.544 59.385 58.000 -0.264 0.000 1.264 88 F CB -0.213 38.492 39.000 -0.490 0.000 1.011 88 F HN -0.009 nan 8.300 nan 0.000 0.487 89 F N 1.007 121.133 119.950 0.292 0.000 2.037 89 F HA -0.122 4.410 4.527 0.008 0.000 0.291 89 F C 2.725 178.669 175.800 0.241 0.000 1.137 89 F CA 1.509 59.692 58.000 0.305 0.000 1.178 89 F CB -1.348 37.876 39.000 0.373 0.000 0.995 89 F HN 0.064 nan 8.300 nan 0.000 0.472 90 E N 0.602 121.104 120.200 0.502 0.000 2.086 90 E HA -0.241 4.114 4.350 0.009 0.000 0.200 90 E C 2.125 178.763 176.600 0.063 0.000 1.012 90 E CA 2.087 58.644 56.400 0.261 0.000 0.812 90 E CB -1.195 28.658 29.700 0.255 0.000 0.743 90 E HN 0.225 nan 8.360 nan 0.000 0.453 91 V N 2.435 122.345 119.914 -0.006 0.000 2.252 91 V HA -0.298 3.827 4.120 0.009 0.000 0.249 91 V C 2.671 178.623 176.094 -0.237 0.000 1.056 91 V CA 2.344 64.575 62.300 -0.115 0.000 1.022 91 V CB -0.707 31.052 31.823 -0.107 0.000 0.641 91 V HN 0.532 nan 8.190 nan 0.000 0.445 92 I N -3.626 116.645 120.570 -0.499 0.000 2.500 92 I HA -0.117 4.058 4.170 0.009 0.000 0.252 92 I C 2.319 177.720 176.117 -1.192 0.000 1.142 92 I CA 1.711 62.426 61.300 -0.975 0.000 1.451 92 I CB -0.629 36.585 38.000 -1.310 0.000 1.093 92 I HN 0.145 nan 8.210 nan 0.000 0.430 93 F N 2.018 121.656 119.950 -0.520 0.000 2.325 93 F HA 0.098 4.630 4.527 0.008 0.000 0.299 93 F C 2.763 178.537 175.800 -0.044 0.000 1.090 93 F CA 1.225 59.133 58.000 -0.153 0.000 1.392 93 F CB -0.355 38.690 39.000 0.074 0.000 1.053 93 F HN 0.093 nan 8.300 nan 0.000 0.521 94 A N 0.111 122.958 122.820 0.045 0.000 1.898 94 A HA -0.116 4.210 4.320 0.009 0.000 0.216 94 A C 2.181 179.824 177.584 0.098 0.000 1.181 94 A CA 1.312 53.371 52.037 0.036 0.000 0.620 94 A CB -0.989 17.936 19.000 -0.125 0.000 0.819 94 A HN 0.363 nan 8.150 nan 0.000 0.442 95 L N -1.564 119.680 121.223 0.034 0.000 2.093 95 L HA -0.132 4.213 4.340 0.009 0.000 0.208 95 L C 2.497 179.462 176.870 0.159 0.000 1.085 95 L CA 1.192 56.062 54.840 0.052 0.000 0.755 95 L CB -0.531 41.449 42.059 -0.132 0.000 0.904 95 L HN 0.468 nan 8.230 nan 0.000 0.435 96 F N -0.240 119.728 119.950 0.031 0.000 2.161 96 F HA -0.218 4.315 4.527 0.008 0.000 0.300 96 F C 2.698 178.588 175.800 0.150 0.000 1.089 96 F CA 0.517 58.586 58.000 0.114 0.000 1.282 96 F CB -0.169 38.888 39.000 0.096 0.000 1.010 96 F HN 0.043 nan 8.300 nan 0.000 0.485 97 R N -0.235 120.455 120.500 0.316 0.000 2.153 97 R HA -0.079 4.266 4.340 0.009 0.000 0.218 97 R C 1.976 178.361 176.300 0.142 0.000 1.072 97 R CA 0.577 56.799 56.100 0.203 0.000 0.990 97 R CB -0.490 29.912 30.300 0.169 0.000 0.889 97 R HN 0.270 nan 8.270 nan 0.000 0.452 98 L N 0.029 121.338 121.223 0.143 0.000 2.313 98 L HA 0.150 4.495 4.340 0.009 0.000 0.214 98 L C 1.085 178.007 176.870 0.088 0.000 1.119 98 L CA 1.872 56.775 54.840 0.104 0.000 0.809 98 L CB -0.108 42.018 42.059 0.113 0.000 0.933 98 L HN 0.427 nan 8.230 nan 0.000 0.449 99 G N -1.537 107.337 108.800 0.124 0.000 2.175 99 G HA2 -0.201 3.764 3.960 0.009 0.000 0.244 99 G HA3 -0.201 3.764 3.960 0.009 0.000 0.244 99 G C 0.564 175.500 174.900 0.060 0.000 0.982 99 G CA 0.349 45.511 45.100 0.103 0.000 0.641 99 G HN 0.866 nan 8.290 nan 0.000 0.527 100 A N -0.491 122.357 122.820 0.047 0.000 2.346 100 A HA 0.750 5.075 4.320 0.009 0.000 0.252 100 A C -0.092 177.483 177.584 -0.015 0.000 1.089 100 A CA 0.154 52.174 52.037 -0.029 0.000 0.797 100 A CB 0.597 19.541 19.000 -0.093 0.000 1.047 100 A HN 0.913 nan 8.150 nan 0.000 0.494 101 L N 2.029 123.196 121.223 -0.093 0.000 2.318 101 L HA 0.427 4.772 4.340 0.009 0.000 0.277 101 L C -2.247 174.505 176.870 -0.196 0.000 1.008 101 L CA -1.519 53.262 54.840 -0.099 0.000 0.846 101 L CB 1.296 43.263 42.059 -0.152 0.000 1.220 101 L HN 0.388 nan 8.230 nan 0.000 0.423 102 P HA 0.191 nan 4.420 nan 0.000 0.271 102 P C -1.014 175.975 177.300 -0.518 0.000 1.233 102 P CA -0.198 62.589 63.100 -0.522 0.000 0.789 102 P CB 0.784 31.937 31.700 -0.912 0.000 0.951 103 V N 2.149 121.723 119.914 -0.566 0.000 2.462 103 V HA 0.254 4.379 4.120 0.009 0.000 0.288 103 V C -0.568 175.284 176.094 -0.402 0.000 1.020 103 V CA -0.289 61.764 62.300 -0.413 0.000 0.857 103 V CB 0.646 32.276 31.823 -0.322 0.000 1.013 103 V HN 0.378 nan 8.190 nan 0.000 0.431 104 F N 4.085 123.936 119.950 -0.166 0.000 2.613 104 F HA 0.496 5.029 4.527 0.009 0.000 0.341 104 F C 1.148 176.927 175.800 -0.034 0.000 1.288 104 F CA 0.049 57.985 58.000 -0.107 0.000 1.103 104 F CB 0.328 39.242 39.000 -0.144 0.000 1.423 104 F HN 0.564 nan 8.300 nan 0.000 0.651 105 A N 3.213 126.159 122.820 0.210 0.000 2.286 105 A HA 0.680 5.005 4.320 0.009 0.000 0.286 105 A C -0.479 177.375 177.584 0.451 0.000 1.097 105 A CA -0.573 51.722 52.037 0.430 0.000 0.821 105 A CB 0.656 20.028 19.000 0.620 0.000 1.076 105 A HN 0.457 nan 8.150 nan 0.000 0.490 106 L N 1.573 123.076 121.223 0.467 0.000 2.387 106 L HA 0.447 4.792 4.340 0.009 0.000 0.266 106 L C -1.201 175.728 176.870 0.097 0.000 1.059 106 L CA -1.728 53.163 54.840 0.086 0.000 0.801 106 L CB 0.753 42.711 42.059 -0.169 0.000 1.223 106 L HN 0.507 nan 8.230 nan 0.000 0.456 107 P HA -0.073 nan 4.420 nan 0.000 0.233 107 P C 0.807 178.217 177.300 0.184 0.000 1.167 107 P CA 0.755 63.992 63.100 0.229 0.000 0.770 107 P CB 0.284 32.107 31.700 0.206 0.000 0.837 108 S N -2.535 113.151 115.700 -0.023 0.000 2.593 108 S HA 0.003 4.478 4.470 0.009 0.000 0.217 108 S C 0.725 175.255 174.600 -0.116 0.000 0.966 108 S CA -0.342 57.793 58.200 -0.110 0.000 0.914 108 S CB -1.221 61.907 63.200 -0.120 0.000 0.776 108 S HN 0.269 nan 8.310 nan 0.000 0.523 109 H N 1.004 120.115 119.070 0.068 0.000 2.660 109 H HA 0.564 5.125 4.556 0.009 0.000 0.374 109 H C 0.721 176.016 175.328 -0.056 0.000 1.291 109 H CA -0.600 55.470 56.048 0.036 0.000 1.437 109 H CB 0.510 30.359 29.762 0.145 0.000 1.509 109 H HN 0.054 nan 8.280 nan 0.000 0.614 110 R N -0.672 119.869 120.500 0.068 0.000 3.041 110 R HA 0.111 4.456 4.340 0.009 0.000 0.254 110 R C 1.430 177.714 176.300 -0.027 0.000 1.244 110 R CA -0.047 56.056 56.100 0.005 0.000 1.023 110 R CB 0.163 30.442 30.300 -0.035 0.000 1.332 110 R HN 0.743 nan 8.270 nan 0.000 0.463 111 S N -0.110 115.590 115.700 0.001 0.000 2.365 111 S HA -0.224 4.251 4.470 0.009 0.000 0.225 111 S C 1.924 176.465 174.600 -0.098 0.000 1.039 111 S CA 2.301 60.481 58.200 -0.033 0.000 1.033 111 S CB -0.463 62.741 63.200 0.006 0.000 0.887 111 S HN 0.558 nan 8.310 nan 0.000 0.447 112 S N 1.758 117.404 115.700 -0.090 0.000 2.359 112 S HA -0.230 4.246 4.470 0.009 0.000 0.223 112 S C 1.871 176.353 174.600 -0.197 0.000 1.039 112 S CA 1.902 60.036 58.200 -0.111 0.000 1.042 112 S CB -0.636 62.510 63.200 -0.090 0.000 0.915 112 S HN 0.767 nan 8.310 nan 0.000 0.439 113 E N 0.442 120.448 120.200 -0.323 0.000 2.051 113 E HA 0.064 4.419 4.350 0.009 0.000 0.189 113 E C 2.190 178.095 176.600 -1.157 0.000 0.979 113 E CA 0.971 56.924 56.400 -0.746 0.000 0.803 113 E CB -0.179 29.007 29.700 -0.856 0.000 0.761 113 E HN 0.399 nan 8.360 nan 0.000 0.451 114 I N 1.354 121.502 120.570 -0.704 0.000 2.264 114 I HA -0.230 3.945 4.170 0.009 0.000 0.248 114 I C 2.043 177.964 176.117 -0.326 0.000 1.111 114 I CA 1.468 62.484 61.300 -0.474 0.000 1.382 114 I CB -1.322 36.538 38.000 -0.234 0.000 1.060 114 I HN 0.151 nan 8.210 nan 0.000 0.418 115 T N 0.330 114.743 114.554 -0.235 0.000 2.746 115 T HA -0.216 4.139 4.350 0.009 0.000 0.267 115 T C 1.849 176.528 174.700 -0.035 0.000 1.039 115 T CA 1.327 63.354 62.100 -0.121 0.000 1.142 115 T CB -0.412 68.417 68.868 -0.065 0.000 0.866 115 T HN 0.294 nan 8.240 nan 0.000 0.444 116 Y N 1.292 121.487 120.300 -0.174 0.000 2.145 116 Y HA -0.049 4.506 4.550 0.008 0.000 0.286 116 Y C 1.851 177.861 175.900 0.184 0.000 1.145 116 Y CA 0.702 58.777 58.100 -0.043 0.000 1.148 116 Y CB -0.902 37.495 38.460 -0.106 0.000 0.981 116 Y HN 0.324 nan 8.280 nan 0.000 0.507 117 F N -1.012 118.808 119.950 -0.217 0.000 2.091 117 F HA -0.355 4.177 4.527 0.009 0.000 0.299 117 F C 2.654 178.320 175.800 -0.222 0.000 1.103 117 F CA 0.923 58.768 58.000 -0.258 0.000 1.228 117 F CB -0.863 38.033 39.000 -0.174 0.000 0.984 117 F HN 0.135 nan 8.300 nan 0.000 0.477 118 C N -0.204 119.095 119.300 -0.002 0.000 2.446 118 C HA -0.131 4.334 4.460 0.009 0.000 0.277 118 C C 2.639 177.607 174.990 -0.036 0.000 1.275 118 C CA 0.715 59.690 59.018 -0.073 0.000 1.727 118 C CB -0.912 26.737 27.740 -0.152 0.000 2.010 118 C HN 0.467 nan 8.230 nan 0.000 0.486 119 E N -0.134 120.066 120.200 0.000 0.000 2.031 119 E HA -0.195 4.161 4.350 0.009 0.000 0.193 119 E C 1.918 178.587 176.600 0.115 0.000 0.994 119 E CA 1.222 57.656 56.400 0.056 0.000 0.800 119 E CB -0.232 29.527 29.700 0.098 0.000 0.752 119 E HN 0.574 nan 8.360 nan 0.000 0.447 120 F N 1.503 121.368 119.950 -0.141 0.000 1.997 120 F HA -0.139 4.393 4.527 0.008 0.000 0.296 120 F C 2.102 177.885 175.800 -0.029 0.000 1.160 120 F CA 1.689 59.607 58.000 -0.137 0.000 1.176 120 F CB -1.087 37.603 39.000 -0.516 0.000 0.964 120 F HN -0.005 nan 8.300 nan 0.000 0.484 121 A N 0.031 122.732 122.820 -0.198 0.000 2.272 121 A HA -0.127 4.198 4.320 0.009 0.000 0.213 121 A C 0.765 178.254 177.584 -0.158 0.000 1.183 121 A CA 1.030 52.867 52.037 -0.333 0.000 0.719 121 A CB -1.242 17.521 19.000 -0.395 0.000 0.771 121 A HN 0.642 nan 8.150 nan 0.000 0.484 122 E N -1.846 118.314 120.200 -0.066 0.000 2.228 122 E HA -0.236 4.120 4.350 0.009 0.000 0.213 122 E C 0.299 176.856 176.600 -0.072 0.000 1.282 122 E CA 0.074 56.450 56.400 -0.039 0.000 0.707 122 E CB -2.237 27.453 29.700 -0.016 0.000 1.150 122 E HN 0.852 nan 8.360 nan 0.000 0.362 123 A N 0.398 123.163 122.820 -0.091 0.000 2.511 123 A HA 0.414 4.739 4.320 0.009 0.000 0.242 123 A C 1.314 178.847 177.584 -0.084 0.000 1.069 123 A CA 0.696 52.669 52.037 -0.107 0.000 0.763 123 A CB 0.649 19.582 19.000 -0.112 0.000 1.001 123 A HN 0.549 nan 8.150 nan 0.000 0.498 124 A N 1.521 124.280 122.820 -0.101 0.000 2.308 124 A HA 0.596 4.921 4.320 0.009 0.000 0.217 124 A C 0.848 178.373 177.584 -0.098 0.000 1.216 124 A CA 1.012 52.995 52.037 -0.090 0.000 0.864 124 A CB -0.332 18.607 19.000 -0.102 0.000 0.902 124 A HN 2.310 nan 8.150 nan 0.000 0.499 125 A N -1.390 121.368 122.820 -0.105 0.000 2.599 125 A HA 0.572 4.897 4.320 0.009 0.000 0.294 125 A C -1.531 176.052 177.584 -0.001 0.000 1.055 125 A CA -0.352 51.633 52.037 -0.086 0.000 0.683 125 A CB 0.436 19.306 19.000 -0.218 0.000 1.278 125 A HN 0.603 nan 8.150 nan 0.000 0.412 126 Y N 1.521 121.747 120.300 -0.124 0.000 2.391 126 Y HA 0.740 5.295 4.550 0.008 0.000 0.341 126 Y C -1.111 174.732 175.900 -0.094 0.000 0.965 126 Y CA -1.077 56.963 58.100 -0.099 0.000 1.067 126 Y CB 1.308 39.721 38.460 -0.079 0.000 1.199 126 Y HN 0.614 nan 8.280 nan 0.000 0.450 127 I N 8.554 129.024 120.570 -0.167 0.000 2.410 127 I HA 0.425 4.600 4.170 0.009 0.000 0.286 127 I C -0.653 175.235 176.117 -0.382 0.000 1.009 127 I CA -0.712 60.438 61.300 -0.250 0.000 1.111 127 I CB 1.535 39.468 38.000 -0.112 0.000 1.262 127 I HN 0.534 nan 8.210 nan 0.000 0.443 128 I N 5.071 125.387 120.570 -0.423 0.000 3.174 128 I HA 0.754 4.929 4.170 0.009 0.000 0.313 128 I C -2.943 173.010 176.117 -0.275 0.000 1.155 128 I CA -2.416 58.642 61.300 -0.404 0.000 0.977 128 I CB 2.555 40.272 38.000 -0.471 0.000 1.248 128 I HN 0.156 nan 8.210 nan 0.000 0.453 129 P HA 0.246 nan 4.420 nan 0.000 0.283 129 P C -0.748 176.514 177.300 -0.063 0.000 1.271 129 P CA -0.198 62.786 63.100 -0.194 0.000 0.841 129 P CB 1.382 32.919 31.700 -0.272 0.000 1.122 130 D N 0.284 120.692 120.400 0.014 0.000 2.123 130 D HA 0.071 4.716 4.640 0.009 0.000 0.196 130 D C 0.558 176.944 176.300 0.144 0.000 0.992 130 D CA 1.166 55.211 54.000 0.074 0.000 0.833 130 D CB -0.351 40.491 40.800 0.071 0.000 0.954 130 D HN 0.624 nan 8.370 nan 0.000 0.455 131 A N -1.918 121.009 122.820 0.178 0.000 2.569 131 A HA 0.548 4.873 4.320 0.009 0.000 0.292 131 A C -2.125 175.682 177.584 0.371 0.000 1.032 131 A CA -0.933 51.309 52.037 0.342 0.000 0.669 131 A CB 0.620 19.746 19.000 0.209 0.000 1.290 131 A HN 0.241 nan 8.150 nan 0.000 0.422 132 Y N 0.793 121.305 120.300 0.354 0.000 2.521 132 Y HA 0.518 5.073 4.550 0.008 0.000 0.332 132 Y C 0.482 176.546 175.900 0.272 0.000 1.121 132 Y CA 0.284 58.529 58.100 0.241 0.000 1.037 132 Y CB 1.880 40.429 38.460 0.149 0.000 1.330 132 Y HN 1.958 nan 8.280 nan 0.000 0.452 133 S N 3.875 119.295 115.700 -0.467 0.000 3.559 133 S HA -0.161 4.314 4.470 0.009 0.000 0.369 133 S C 1.140 175.685 174.600 -0.092 0.000 0.987 133 S CA 2.125 60.065 58.200 -0.432 0.000 1.187 133 S CB -1.733 61.034 63.200 -0.721 0.000 0.914 133 S HN 2.556 nan 8.310 nan 0.000 0.480 134 G N -0.184 108.619 108.800 0.004 0.000 2.175 134 G HA2 -0.323 3.643 3.960 0.009 0.000 0.265 134 G HA3 -0.323 3.643 3.960 0.009 0.000 0.265 134 G C -0.089 174.884 174.900 0.123 0.000 0.979 134 G CA 0.519 45.651 45.100 0.053 0.000 0.663 134 G HN 1.312 nan 8.290 nan 0.000 0.533 135 F N 1.954 121.912 119.950 0.014 0.000 2.375 135 F HA 0.525 5.057 4.527 0.009 0.000 0.361 135 F C 0.031 175.841 175.800 0.017 0.000 1.117 135 F CA -1.665 56.303 58.000 -0.053 0.000 1.037 135 F CB 1.241 40.123 39.000 -0.196 0.000 1.192 135 F HN 0.034 nan 8.300 nan 0.000 0.452 136 D N 4.994 125.104 120.400 -0.484 0.000 2.358 136 D HA -0.050 4.595 4.640 0.009 0.000 0.258 136 D C 0.247 176.280 176.300 -0.445 0.000 1.223 136 D CA 0.344 54.187 54.000 -0.262 0.000 0.886 136 D CB 0.594 41.267 40.800 -0.211 0.000 1.120 136 D HN 0.597 nan 8.370 nan 0.000 0.482 137 Y N 2.984 123.224 120.300 -0.101 0.000 2.511 137 Y HA 0.067 4.622 4.550 0.008 0.000 0.279 137 Y C 2.053 177.932 175.900 -0.035 0.000 1.157 137 Y CA 0.176 58.297 58.100 0.036 0.000 1.300 137 Y CB 0.239 38.777 38.460 0.130 0.000 1.052 137 Y HN 0.370 nan 8.280 nan 0.000 0.529 138 R N -0.514 120.035 120.500 0.082 0.000 2.153 138 R HA -0.074 4.271 4.340 0.009 0.000 0.218 138 R C 2.288 178.657 176.300 0.115 0.000 1.072 138 R CA 1.202 57.344 56.100 0.070 0.000 0.990 138 R CB -0.534 29.921 30.300 0.257 0.000 0.889 138 R HN 0.266 nan 8.270 nan 0.000 0.452 139 S N 1.026 116.739 115.700 0.022 0.000 2.387 139 S HA -0.086 4.389 4.470 0.009 0.000 0.226 139 S C 1.891 176.510 174.600 0.033 0.000 1.026 139 S CA 0.778 58.980 58.200 0.004 0.000 0.972 139 S CB -0.323 62.802 63.200 -0.124 0.000 0.814 139 S HN 0.213 nan 8.310 nan 0.000 0.477 140 L N 2.481 123.724 121.223 0.034 0.000 2.017 140 L HA 0.172 4.517 4.340 0.009 0.000 0.208 140 L C 2.613 179.589 176.870 0.177 0.000 1.073 140 L CA 1.728 56.666 54.840 0.163 0.000 0.745 140 L CB -1.467 40.784 42.059 0.320 0.000 0.894 140 L HN 0.299 nan 8.230 nan 0.000 0.432 141 A N 0.021 122.941 122.820 0.165 0.000 1.865 141 A HA -0.263 4.062 4.320 0.009 0.000 0.217 141 A C 2.387 180.039 177.584 0.114 0.000 1.191 141 A CA 2.099 54.207 52.037 0.118 0.000 0.623 141 A CB -0.707 18.088 19.000 -0.342 0.000 0.826 141 A HN 0.539 nan 8.150 nan 0.000 0.444 142 R N -0.548 120.067 120.500 0.193 0.000 2.154 142 R HA -0.227 4.118 4.340 0.009 0.000 0.248 142 R C 2.448 178.835 176.300 0.146 0.000 1.155 142 R CA 1.864 58.119 56.100 0.260 0.000 0.979 142 R CB -0.394 30.051 30.300 0.243 0.000 0.869 142 R HN 0.733 nan 8.270 nan 0.000 0.452 143 Q N -0.102 119.764 119.800 0.110 0.000 2.046 143 Q HA -0.098 4.247 4.340 0.009 0.000 0.200 143 Q C 2.299 178.331 176.000 0.053 0.000 0.975 143 Q CA 1.469 57.316 55.803 0.074 0.000 0.836 143 Q CB -0.015 28.766 28.738 0.071 0.000 0.896 143 Q HN 0.169 nan 8.270 nan 0.000 0.428 144 V N 1.338 121.278 119.914 0.044 0.000 2.295 144 V HA -0.300 3.825 4.120 0.009 0.000 0.246 144 V C 2.254 178.354 176.094 0.011 0.000 1.049 144 V CA 1.880 64.171 62.300 -0.015 0.000 1.024 144 V CB -0.720 31.035 31.823 -0.113 0.000 0.648 144 V HN 0.382 nan 8.190 nan 0.000 0.447 145 Q N -0.135 119.701 119.800 0.060 0.000 2.077 145 Q HA -0.272 4.073 4.340 0.009 0.000 0.206 145 Q C 2.567 178.606 176.000 0.064 0.000 0.989 145 Q CA 2.167 58.020 55.803 0.084 0.000 0.853 145 Q CB -0.462 28.373 28.738 0.162 0.000 0.907 145 Q HN 0.661 nan 8.270 nan 0.000 0.418 146 S N 0.512 116.252 115.700 0.066 0.000 2.380 146 S HA -0.216 4.259 4.470 0.009 0.000 0.229 146 S C 1.720 176.339 174.600 0.031 0.000 1.043 146 S CA 1.643 59.872 58.200 0.048 0.000 1.038 146 S CB 0.004 63.231 63.200 0.046 0.000 0.872 146 S HN 0.279 nan 8.310 nan 0.000 0.456 147 K N -0.290 120.124 120.400 0.023 0.000 2.243 147 K HA 0.225 4.550 4.320 0.009 0.000 0.201 147 K C 0.144 176.751 176.600 0.011 0.000 1.051 147 K CA 0.533 56.828 56.287 0.012 0.000 0.970 147 K CB 0.090 32.591 32.500 0.001 0.000 0.755 147 K HN 0.348 nan 8.250 nan 0.000 0.465 148 L N 2.377 123.607 121.223 0.011 0.000 2.495 148 L HA 0.207 4.552 4.340 0.009 0.000 0.248 148 L C -1.872 175.013 176.870 0.024 0.000 1.229 148 L CA -1.387 53.459 54.840 0.010 0.000 0.942 148 L CB 1.376 43.428 42.059 -0.012 0.000 1.242 148 L HN -0.094 nan 8.230 nan 0.000 0.484 149 P HA -0.214 nan 4.420 nan 0.000 0.218 149 P C 1.343 178.665 177.300 0.036 0.000 1.146 149 P CA 1.609 64.731 63.100 0.037 0.000 0.813 149 P CB 0.022 31.740 31.700 0.029 0.000 0.778 150 T N -2.094 112.476 114.554 0.026 0.000 2.821 150 T HA -0.088 4.267 4.350 0.009 0.000 0.267 150 T C 1.121 175.835 174.700 0.024 0.000 1.046 150 T CA -0.015 62.098 62.100 0.022 0.000 1.139 150 T CB -1.203 67.674 68.868 0.014 0.000 0.871 150 T HN -0.052 nan 8.240 nan 0.000 0.454 151 L N 2.455 123.691 121.223 0.023 0.000 2.774 151 L HA 0.194 4.539 4.340 0.009 0.000 0.279 151 L C 0.824 177.731 176.870 0.062 0.000 1.137 151 L CA 0.372 55.227 54.840 0.026 0.000 1.021 151 L CB -0.400 41.664 42.059 0.008 0.000 1.366 151 L HN 0.153 nan 8.230 nan 0.000 0.471 152 K N 2.788 123.220 120.400 0.054 0.000 2.358 152 K HA 0.254 4.579 4.320 0.009 0.000 0.200 152 K C 0.110 176.761 176.600 0.086 0.000 1.030 152 K CA -0.039 56.293 56.287 0.075 0.000 1.097 152 K CB 0.446 32.976 32.500 0.050 0.000 0.862 152 K HN 0.510 nan 8.250 nan 0.000 0.534 153 N N 1.745 120.488 118.700 0.072 0.000 2.735 153 N HA 0.149 4.894 4.740 0.009 0.000 0.312 153 N C -0.837 174.721 175.510 0.080 0.000 1.843 153 N CA -0.101 52.988 53.050 0.065 0.000 0.945 153 N CB 0.623 39.113 38.487 0.005 0.000 1.299 153 N HN 0.024 nan 8.380 nan 0.000 0.489 154 I N 1.840 122.493 120.570 0.137 0.000 2.533 154 I HA 0.200 4.375 4.170 0.009 0.000 0.284 154 I C 0.763 176.918 176.117 0.063 0.000 1.109 154 I CA 0.025 61.358 61.300 0.056 0.000 1.412 154 I CB 0.235 38.174 38.000 -0.101 0.000 1.396 154 I HN 0.030 nan 8.210 nan 0.000 0.543 155 I N 6.451 127.003 120.570 -0.029 0.000 2.569 155 I HA 0.535 4.710 4.170 0.009 0.000 0.296 155 I C -0.507 175.580 176.117 -0.051 0.000 1.028 155 I CA -0.862 60.450 61.300 0.019 0.000 1.082 155 I CB 2.388 40.424 38.000 0.059 0.000 1.264 155 I HN 0.117 nan 8.210 nan 0.000 0.429 156 V N 3.968 123.891 119.914 0.015 0.000 2.686 156 V HA 0.559 4.684 4.120 0.009 0.000 0.306 156 V C -0.049 176.057 176.094 0.019 0.000 1.065 156 V CA -0.706 61.588 62.300 -0.010 0.000 0.894 156 V CB 1.891 33.740 31.823 0.042 0.000 1.004 156 V HN 0.839 nan 8.190 nan 0.000 0.424 157 A N 3.612 126.427 122.820 -0.008 0.000 2.302 157 A HA 0.846 5.171 4.320 0.009 0.000 0.295 157 A C 0.750 178.347 177.584 0.023 0.000 1.235 157 A CA 0.617 52.664 52.037 0.017 0.000 0.876 157 A CB -0.078 18.920 19.000 -0.002 0.000 1.133 157 A HN 2.229 nan 8.150 nan 0.000 0.533 158 G N 1.442 110.268 108.800 0.043 0.000 2.610 158 G HA2 0.125 4.091 3.960 0.009 0.000 0.304 158 G HA3 0.125 4.091 3.960 0.009 0.000 0.304 158 G C -0.170 174.762 174.900 0.053 0.000 1.309 158 G CA -0.144 44.983 45.100 0.045 0.000 0.906 158 G HN 1.452 nan 8.290 nan 0.000 0.521 159 E N 0.429 120.661 120.200 0.053 0.000 3.089 159 E HA 0.282 4.637 4.350 0.009 0.000 0.226 159 E C 1.407 178.054 176.600 0.079 0.000 1.083 159 E CA 1.533 57.968 56.400 0.058 0.000 0.938 159 E CB -0.153 29.578 29.700 0.052 0.000 0.942 159 E HN 1.639 nan 8.360 nan 0.000 0.549 160 A N 4.445 127.317 122.820 0.087 0.000 2.238 160 A HA 0.028 4.353 4.320 0.009 0.000 0.208 160 A C 1.166 178.848 177.584 0.163 0.000 1.177 160 A CA 0.897 53.013 52.037 0.131 0.000 0.804 160 A CB -0.482 18.592 19.000 0.122 0.000 0.823 160 A HN 0.887 nan 8.150 nan 0.000 0.482 161 E N -0.978 119.280 120.200 0.098 0.000 3.374 161 E HA -0.325 4.030 4.350 0.009 0.000 0.375 161 E C 1.306 177.895 176.600 -0.018 0.000 1.535 161 E CA 1.762 58.193 56.400 0.050 0.000 1.664 161 E CB -0.741 29.006 29.700 0.079 0.000 1.707 161 E HN 0.670 nan 8.360 nan 0.000 0.469 162 E N 1.112 121.214 120.200 -0.163 0.000 2.371 162 E HA -0.023 4.332 4.350 0.009 0.000 0.194 162 E C 0.857 177.267 176.600 -0.317 0.000 1.012 162 E CA 0.594 56.818 56.400 -0.293 0.000 0.860 162 E CB -0.042 29.395 29.700 -0.439 0.000 0.811 162 E HN 0.236 nan 8.360 nan 0.000 0.502 163 F N 1.162 121.129 119.950 0.028 0.000 2.181 163 F HA 0.294 4.826 4.527 0.009 0.000 0.285 163 F C 1.065 176.883 175.800 0.031 0.000 1.134 163 F CA -0.890 57.130 58.000 0.032 0.000 1.139 163 F CB 0.195 39.216 39.000 0.035 0.000 1.614 163 F HN -0.250 nan 8.300 nan 0.000 0.519 164 L N 2.128 123.513 121.223 0.270 0.000 2.283 164 L HA 0.290 4.635 4.340 0.009 0.000 0.287 164 L C -2.408 174.540 176.870 0.130 0.000 1.073 164 L CA -1.832 53.102 54.840 0.157 0.000 0.822 164 L CB 0.313 42.454 42.059 0.137 0.000 1.186 164 L HN 0.111 nan 8.230 nan 0.000 0.436 165 P HA -0.046 nan 4.420 nan 0.000 0.263 165 P C 0.757 178.110 177.300 0.089 0.000 1.276 165 P CA -0.214 62.940 63.100 0.090 0.000 0.986 165 P CB 0.577 32.322 31.700 0.075 0.000 1.105 166 L N 5.462 126.737 121.223 0.086 0.000 2.171 166 L HA -0.261 4.084 4.340 0.009 0.000 0.216 166 L C 1.962 178.904 176.870 0.120 0.000 1.084 166 L CA 2.118 57.007 54.840 0.082 0.000 0.771 166 L CB -0.943 41.160 42.059 0.075 0.000 0.890 166 L HN 0.411 nan 8.230 nan 0.000 0.437 167 E N -2.036 118.244 120.200 0.134 0.000 2.204 167 E HA -0.209 4.146 4.350 0.009 0.000 0.194 167 E C 0.949 177.655 176.600 0.177 0.000 0.989 167 E CA 1.279 57.777 56.400 0.163 0.000 0.824 167 E CB -0.453 29.295 29.700 0.080 0.000 0.756 167 E HN 0.574 nan 8.360 nan 0.000 0.477 168 D N 0.629 121.101 120.400 0.119 0.000 2.340 168 D HA 0.087 4.732 4.640 0.009 0.000 0.220 168 D C 1.775 178.123 176.300 0.079 0.000 1.039 168 D CA 0.157 54.211 54.000 0.091 0.000 0.866 168 D CB 0.369 41.206 40.800 0.062 0.000 0.913 168 D HN 0.306 nan 8.370 nan 0.000 0.523 169 L N -0.007 121.252 121.223 0.059 0.000 2.162 169 L HA -0.024 4.321 4.340 0.009 0.000 0.205 169 L C 0.443 177.257 176.870 -0.094 0.000 1.086 169 L CA 0.406 55.218 54.840 -0.048 0.000 0.778 169 L CB -0.417 41.544 42.059 -0.163 0.000 0.928 169 L HN -0.008 nan 8.230 nan 0.000 0.446 170 H N -0.004 119.005 119.070 -0.102 0.000 3.115 170 H HA 0.099 4.660 4.556 0.008 0.000 0.324 170 H C 0.364 175.651 175.328 -0.068 0.000 1.007 170 H CA 0.972 56.956 56.048 -0.106 0.000 1.385 170 H CB 0.413 30.114 29.762 -0.101 0.000 1.351 170 H HN -0.027 nan 8.280 nan 0.000 0.592 171 T N 0.723 115.295 114.554 0.031 0.000 2.649 171 T HA 0.214 4.570 4.350 0.009 0.000 0.305 171 T C -0.943 173.757 174.700 0.001 0.000 1.409 171 T CA -0.969 61.140 62.100 0.015 0.000 1.021 171 T CB 0.828 69.698 68.868 0.003 0.000 1.726 171 T HN 0.574 nan 8.240 nan 0.000 0.475 172 E N 2.280 122.479 120.200 -0.002 0.000 2.480 172 E HA 0.304 4.659 4.350 0.009 0.000 0.258 172 E C -2.342 174.253 176.600 -0.008 0.000 0.984 172 E CA -0.975 55.421 56.400 -0.006 0.000 0.930 172 E CB 0.589 30.287 29.700 -0.003 0.000 0.936 172 E HN 0.247 nan 8.360 nan 0.000 0.466 173 P HA -0.004 nan 4.420 nan 0.000 0.269 173 P C -0.939 176.358 177.300 -0.004 0.000 1.217 173 P CA -0.065 63.029 63.100 -0.010 0.000 0.783 173 P CB 0.666 32.359 31.700 -0.011 0.000 0.898 174 V N -1.338 118.577 119.914 0.001 0.000 3.165 174 V HA 0.530 4.655 4.120 0.009 0.000 0.309 174 V C -1.067 175.031 176.094 0.008 0.000 1.267 174 V CA -1.271 61.032 62.300 0.004 0.000 1.067 174 V CB 1.949 33.777 31.823 0.007 0.000 1.082 174 V HN 0.266 nan 8.190 nan 0.000 0.451 175 K N 2.423 122.828 120.400 0.008 0.000 2.383 175 K HA 0.463 4.788 4.320 0.009 0.000 0.286 175 K C -1.072 175.537 176.600 0.015 0.000 1.051 175 K CA -0.353 55.939 56.287 0.009 0.000 0.974 175 K CB 0.394 32.899 32.500 0.007 0.000 0.968 175 K HN 0.354 nan 8.250 nan 0.000 0.475 176 L N 3.985 125.219 121.223 0.018 0.000 2.344 176 L HA 0.455 4.800 4.340 0.009 0.000 0.272 176 L C -1.923 174.960 176.870 0.022 0.000 1.035 176 L CA -2.556 52.300 54.840 0.026 0.000 0.807 176 L CB 0.308 42.390 42.059 0.038 0.000 1.237 176 L HN 0.477 nan 8.230 nan 0.000 0.442 177 P HA 0.078 nan 4.420 nan 0.000 0.268 177 P C -0.344 176.966 177.300 0.016 0.000 1.205 177 P CA -0.323 62.787 63.100 0.018 0.000 0.771 177 P CB 0.426 32.137 31.700 0.018 0.000 0.858 178 E N 2.190 122.395 120.200 0.008 0.000 2.406 178 E HA 0.098 4.453 4.350 0.009 0.000 0.258 178 E C -0.981 175.619 176.600 -0.001 0.000 1.043 178 E CA -0.293 56.107 56.400 0.000 0.000 0.929 178 E CB 0.259 29.957 29.700 -0.003 0.000 0.969 178 E HN 0.094 nan 8.360 nan 0.000 0.462 179 V N 5.898 125.806 119.914 -0.010 0.000 2.407 179 V HA 0.177 4.302 4.120 0.009 0.000 0.278 179 V C 0.108 176.171 176.094 -0.052 0.000 1.037 179 V CA -0.536 61.757 62.300 -0.011 0.000 0.900 179 V CB 1.399 33.214 31.823 -0.013 0.000 0.983 179 V HN 0.666 nan 8.190 nan 0.000 0.459 180 K N 2.393 122.780 120.400 -0.022 0.000 2.205 180 K HA 0.206 4.531 4.320 0.009 0.000 0.279 180 K C 1.306 177.888 176.600 -0.031 0.000 1.027 180 K CA 0.037 56.305 56.287 -0.032 0.000 0.932 180 K CB 1.115 33.606 32.500 -0.016 0.000 1.032 180 K HN 0.694 nan 8.250 nan 0.000 0.466 181 S N 1.590 117.242 115.700 -0.080 0.000 2.440 181 S HA -0.156 4.319 4.470 0.009 0.000 0.240 181 S C 1.382 175.941 174.600 -0.068 0.000 1.014 181 S CA 2.009 60.149 58.200 -0.099 0.000 0.980 181 S CB -0.137 63.009 63.200 -0.091 0.000 0.775 181 S HN 0.683 nan 8.310 nan 0.000 0.499 182 S N -0.215 115.442 115.700 -0.072 0.000 2.557 182 S HA 0.265 4.740 4.470 0.009 0.000 0.223 182 S C -0.075 174.425 174.600 -0.167 0.000 0.969 182 S CA -0.696 57.417 58.200 -0.145 0.000 0.927 182 S CB -0.068 63.089 63.200 -0.072 0.000 0.806 182 S HN 0.348 nan 8.310 nan 0.000 0.489 183 D N 1.863 122.201 120.400 -0.104 0.000 2.344 183 D HA 0.261 4.906 4.640 0.009 0.000 0.244 183 D C -0.044 175.990 176.300 -0.443 0.000 1.134 183 D CA -0.292 53.581 54.000 -0.212 0.000 0.930 183 D CB 1.435 42.192 40.800 -0.072 0.000 1.175 183 D HN 0.012 nan 8.370 nan 0.000 0.437 184 V N 1.648 121.216 119.914 -0.576 0.000 2.529 184 V HA 0.148 4.273 4.120 0.009 0.000 0.292 184 V C 1.243 176.995 176.094 -0.570 0.000 1.028 184 V CA 0.294 62.194 62.300 -0.667 0.000 1.074 184 V CB 1.005 32.454 31.823 -0.624 0.000 0.958 184 V HN 0.724 nan 8.190 nan 0.000 0.481 185 A N 5.735 128.109 122.820 -0.743 0.000 2.030 185 A HA 0.463 4.788 4.320 0.009 0.000 0.215 185 A C 0.465 177.880 177.584 -0.282 0.000 1.164 185 A CA 0.859 52.461 52.037 -0.726 0.000 0.697 185 A CB 0.099 18.532 19.000 -0.946 0.000 0.827 185 A HN 1.043 nan 8.150 nan 0.000 0.457 186 F N -4.057 115.730 119.950 -0.271 0.000 2.858 186 F HA 0.647 5.179 4.527 0.008 0.000 0.319 186 F C -1.845 173.831 175.800 -0.207 0.000 1.166 186 F CA -1.939 55.944 58.000 -0.195 0.000 0.899 186 F CB 0.571 39.538 39.000 -0.056 0.000 1.332 186 F HN -0.172 nan 8.300 nan 0.000 0.461 187 L N 2.768 124.103 121.223 0.186 0.000 2.343 187 L HA 0.457 4.803 4.340 0.009 0.000 0.278 187 L C -0.179 176.838 176.870 0.245 0.000 0.996 187 L CA -0.762 54.109 54.840 0.052 0.000 0.831 187 L CB 1.646 43.547 42.059 -0.264 0.000 1.232 187 L HN 0.609 nan 8.230 nan 0.000 0.413 188 Q N 2.516 122.515 119.800 0.331 0.000 2.189 188 Q HA 0.599 4.944 4.340 0.009 0.000 0.193 188 Q C -0.803 175.264 176.000 0.112 0.000 1.034 188 Q CA -0.507 55.459 55.803 0.272 0.000 1.062 188 Q CB 1.862 30.769 28.738 0.282 0.000 1.118 188 Q HN 0.490 nan 8.270 nan 0.000 0.569 189 L N 0.923 122.198 121.223 0.088 0.000 2.381 189 L HA 0.301 4.647 4.340 0.009 0.000 0.274 189 L C 0.337 177.294 176.870 0.146 0.000 0.988 189 L CA -0.669 54.211 54.840 0.068 0.000 0.824 189 L CB 1.904 43.965 42.059 0.003 0.000 1.263 189 L HN 0.654 nan 8.230 nan 0.000 0.410 190 S N 1.564 117.383 115.700 0.198 0.000 2.592 190 S HA 0.230 4.705 4.470 0.009 0.000 0.256 190 S C 0.819 175.548 174.600 0.215 0.000 1.369 190 S CA -0.235 58.110 58.200 0.243 0.000 0.984 190 S CB 0.445 63.803 63.200 0.265 0.000 0.919 190 S HN 0.750 nan 8.310 nan 0.000 0.576 191 G N -0.048 108.886 108.800 0.223 0.000 2.902 191 G HA2 0.326 4.291 3.960 0.009 0.000 0.240 191 G HA3 0.326 4.291 3.960 0.009 0.000 0.240 191 G C 1.057 176.067 174.900 0.183 0.000 1.244 191 G CA -0.311 44.914 45.100 0.208 0.000 0.862 191 G HN 1.016 nan 8.290 nan 0.000 0.603 192 G N 0.059 108.958 108.800 0.164 0.000 2.575 192 G HA2 0.145 4.111 3.960 0.009 0.000 0.215 192 G HA3 0.145 4.111 3.960 0.009 0.000 0.215 192 G C 0.949 175.913 174.900 0.108 0.000 1.262 192 G CA 1.535 46.720 45.100 0.142 0.000 0.807 192 G HN 1.400 nan 8.290 nan 0.000 0.567 193 S N -2.210 113.536 115.700 0.076 0.000 2.503 193 S HA 0.698 5.173 4.470 0.009 0.000 0.301 193 S C -0.261 174.363 174.600 0.040 0.000 1.087 193 S CA 0.049 58.279 58.200 0.050 0.000 1.042 193 S CB 2.372 65.589 63.200 0.029 0.000 1.043 193 S HN 0.243 nan 8.310 nan 0.000 0.489 194 T N 0.266 114.833 114.554 0.023 0.000 5.064 194 T HA 0.369 4.724 4.350 0.009 0.000 0.311 194 T C 0.472 175.167 174.700 -0.010 0.000 0.969 194 T CA 0.319 62.428 62.100 0.015 0.000 0.490 194 T CB -0.782 68.107 68.868 0.034 0.000 0.752 194 T HN 1.752 nan 8.240 nan 0.000 0.497 195 G N 1.455 110.248 108.800 -0.012 0.000 2.317 195 G HA2 0.148 4.113 3.960 0.009 0.000 0.196 195 G HA3 0.148 4.113 3.960 0.009 0.000 0.196 195 G C -1.430 173.442 174.900 -0.046 0.000 1.255 195 G CA -0.635 44.441 45.100 -0.040 0.000 1.243 195 G HN 0.396 nan 8.290 nan 0.000 0.535 196 L N 1.595 122.751 121.223 -0.112 0.000 2.506 196 L HA 0.516 4.861 4.340 0.009 0.000 0.281 196 L C 1.301 178.149 176.870 -0.037 0.000 1.228 196 L CA 0.542 55.301 54.840 -0.135 0.000 0.850 196 L CB 0.918 42.754 42.059 -0.372 0.000 1.110 196 L HN 0.687 nan 8.230 nan 0.000 0.496 197 S N 3.080 118.855 115.700 0.125 0.000 2.652 197 S HA 0.472 4.947 4.470 0.009 0.000 0.270 197 S C -0.225 174.467 174.600 0.153 0.000 1.243 197 S CA -0.779 57.514 58.200 0.154 0.000 0.999 197 S CB 0.823 64.173 63.200 0.249 0.000 0.973 197 S HN 0.350 nan 8.310 nan 0.000 0.544 198 K N 1.414 121.852 120.400 0.063 0.000 2.203 198 K HA 0.478 4.803 4.320 0.009 0.000 0.251 198 K C -1.113 175.646 176.600 0.265 0.000 0.944 198 K CA -0.791 55.541 56.287 0.075 0.000 0.829 198 K CB 1.257 33.502 32.500 -0.425 0.000 1.125 198 K HN 0.258 nan 8.250 nan 0.000 0.430 199 L N 2.095 123.547 121.223 0.381 0.000 2.375 199 L HA 0.427 4.772 4.340 0.009 0.000 0.271 199 L C 0.218 177.279 176.870 0.319 0.000 1.107 199 L CA -0.081 54.905 54.840 0.244 0.000 0.806 199 L CB 0.419 42.529 42.059 0.085 0.000 1.146 199 L HN 0.474 nan 8.230 nan 0.000 0.447 200 I N 4.202 124.879 120.570 0.178 0.000 2.495 200 I HA 0.273 4.449 4.170 0.009 0.000 0.277 200 I C -2.278 173.858 176.117 0.031 0.000 1.045 200 I CA -1.698 59.675 61.300 0.121 0.000 1.135 200 I CB 1.681 39.752 38.000 0.118 0.000 1.241 200 I HN 0.388 nan 8.210 nan 0.000 0.469 201 P HA 0.219 nan 4.420 nan 0.000 0.271 201 P C -0.819 176.392 177.300 -0.148 0.000 1.226 201 P CA -0.297 62.762 63.100 -0.068 0.000 0.765 201 P CB 0.585 32.383 31.700 0.164 0.000 0.835 202 R N 1.482 121.670 120.500 -0.521 0.000 2.854 202 R HA 0.737 5.082 4.340 0.009 0.000 0.271 202 R C 0.009 175.929 176.300 -0.633 0.000 0.996 202 R CA -0.560 55.208 56.100 -0.553 0.000 0.961 202 R CB 1.486 31.158 30.300 -1.048 0.000 1.182 202 R HN 0.443 nan 8.270 nan 0.000 0.479 203 T N -2.533 111.782 114.554 -0.399 0.000 2.907 203 T HA 0.324 4.679 4.350 0.009 0.000 0.292 203 T C 1.057 175.486 174.700 -0.451 0.000 1.043 203 T CA -0.723 61.075 62.100 -0.503 0.000 1.003 203 T CB 1.318 69.939 68.868 -0.413 0.000 1.084 203 T HN 0.475 nan 8.240 nan 0.000 0.483 204 H N 1.395 120.240 119.070 -0.375 0.000 2.297 204 H HA -0.163 4.398 4.556 0.008 0.000 0.289 204 H C 1.547 176.589 175.328 -0.475 0.000 1.105 204 H CA 2.487 58.225 56.048 -0.516 0.000 1.219 204 H CB -0.211 29.285 29.762 -0.443 0.000 1.351 204 H HN 0.707 nan 8.280 nan 0.000 0.481 205 D N 0.413 120.582 120.400 -0.385 0.000 2.078 205 D HA -0.135 4.510 4.640 0.009 0.000 0.193 205 D C 1.972 177.912 176.300 -0.600 0.000 0.990 205 D CA 1.738 55.400 54.000 -0.565 0.000 0.827 205 D CB -0.495 39.713 40.800 -0.986 0.000 0.975 205 D HN 0.646 nan 8.370 nan 0.000 0.451 206 D N -1.058 118.903 120.400 -0.732 0.000 2.178 206 D HA -0.217 4.429 4.640 0.009 0.000 0.201 206 D C 2.121 178.479 176.300 0.097 0.000 0.980 206 D CA 0.920 54.748 54.000 -0.288 0.000 0.842 206 D CB -0.474 40.236 40.800 -0.149 0.000 0.948 206 D HN 0.219 nan 8.370 nan 0.000 0.472 207 Y N 0.800 121.049 120.300 -0.085 0.000 2.176 207 Y HA 0.116 4.671 4.550 0.009 0.000 0.291 207 Y C 2.140 178.047 175.900 0.013 0.000 1.122 207 Y CA 0.967 59.102 58.100 0.059 0.000 1.128 207 Y CB -0.195 38.401 38.460 0.227 0.000 1.005 207 Y HN -0.034 nan 8.280 nan 0.000 0.509 208 I N -0.782 119.777 120.570 -0.020 0.000 2.335 208 I HA -0.359 3.816 4.170 0.009 0.000 0.251 208 I C 2.107 178.105 176.117 -0.198 0.000 1.129 208 I CA 1.645 62.872 61.300 -0.122 0.000 1.402 208 I CB -0.569 37.336 38.000 -0.158 0.000 1.069 208 I HN 0.292 nan 8.210 nan 0.000 0.424 209 Y N 2.095 122.278 120.300 -0.196 0.000 2.200 209 Y HA -0.277 4.278 4.550 0.008 0.000 0.290 209 Y C 2.827 178.543 175.900 -0.306 0.000 1.137 209 Y CA 1.533 59.521 58.100 -0.187 0.000 1.163 209 Y CB -0.513 37.913 38.460 -0.055 0.000 0.988 209 Y HN 0.224 nan 8.280 nan 0.000 0.518 210 S N -0.258 115.124 115.700 -0.530 0.000 2.442 210 S HA -0.166 4.309 4.470 0.009 0.000 0.236 210 S C 1.815 175.996 174.600 -0.697 0.000 1.007 210 S CA 1.421 59.131 58.200 -0.817 0.000 0.965 210 S CB -0.855 61.963 63.200 -0.636 0.000 0.773 210 S HN 0.534 nan 8.310 nan 0.000 0.504 211 L N 0.805 121.666 121.223 -0.603 0.000 2.071 211 L HA 0.140 4.485 4.340 0.009 0.000 0.201 211 L C 2.861 179.348 176.870 -0.638 0.000 1.076 211 L CA 1.282 55.806 54.840 -0.528 0.000 0.755 211 L CB -0.536 41.271 42.059 -0.421 0.000 0.915 211 L HN 0.242 nan 8.230 nan 0.000 0.445 212 K N 0.017 119.896 120.400 -0.868 0.000 2.074 212 K HA -0.221 4.104 4.320 0.009 0.000 0.209 212 K C 2.455 178.798 176.600 -0.428 0.000 1.048 212 K CA 1.349 57.200 56.287 -0.726 0.000 0.926 212 K CB 0.064 32.276 32.500 -0.481 0.000 0.713 212 K HN 0.097 nan 8.250 nan 0.000 0.444 213 R N 0.407 120.565 120.500 -0.570 0.000 2.075 213 R HA -0.053 4.292 4.340 0.009 0.000 0.230 213 R C 2.438 178.532 176.300 -0.343 0.000 1.140 213 R CA 1.657 57.479 56.100 -0.463 0.000 0.928 213 R CB -0.936 28.939 30.300 -0.708 0.000 0.834 213 R HN 0.189 nan 8.270 nan 0.000 0.429 214 S N 0.681 116.153 115.700 -0.379 0.000 2.389 214 S HA -0.162 4.313 4.470 0.009 0.000 0.231 214 S C 2.147 176.569 174.600 -0.296 0.000 1.052 214 S CA 1.727 59.724 58.200 -0.338 0.000 1.053 214 S CB -0.461 62.621 63.200 -0.198 0.000 0.886 214 S HN 0.113 nan 8.310 nan 0.000 0.456 215 V N 1.708 121.497 119.914 -0.209 0.000 2.233 215 V HA -0.237 3.888 4.120 0.009 0.000 0.247 215 V C 2.347 178.423 176.094 -0.030 0.000 1.050 215 V CA 1.967 64.217 62.300 -0.083 0.000 1.010 215 V CB -0.844 30.971 31.823 -0.015 0.000 0.637 215 V HN 0.501 nan 8.190 nan 0.000 0.444 216 E N 0.054 120.231 120.200 -0.039 0.000 2.070 216 E HA -0.204 4.151 4.350 0.009 0.000 0.197 216 E C 2.219 178.871 176.600 0.087 0.000 1.004 216 E CA 1.758 58.184 56.400 0.043 0.000 0.805 216 E CB -0.330 29.377 29.700 0.011 0.000 0.744 216 E HN 0.455 nan 8.360 nan 0.000 0.451 217 V N 0.512 120.372 119.914 -0.089 0.000 2.515 217 V HA -0.236 3.889 4.120 0.009 0.000 0.250 217 V C 2.072 177.962 176.094 -0.340 0.000 1.058 217 V CA 1.295 63.485 62.300 -0.183 0.000 1.064 217 V CB -0.194 31.405 31.823 -0.374 0.000 0.675 217 V HN 0.450 nan 8.190 nan 0.000 0.461 218 C N -1.698 117.404 119.300 -0.331 0.000 2.697 218 C HA 0.135 4.600 4.460 0.009 0.000 0.267 218 C C 0.329 175.260 174.990 -0.097 0.000 1.278 218 C CA -1.138 57.676 59.018 -0.341 0.000 1.708 218 C CB -1.313 26.270 27.740 -0.262 0.000 1.860 218 C HN 0.824 nan 8.230 nan 0.000 0.589 219 W N 0.455 121.706 121.300 -0.082 0.000 5.432 219 W HA -0.143 4.519 4.660 0.004 0.000 0.413 219 W C -0.557 175.942 176.519 -0.033 0.000 1.618 219 W CA -0.157 57.161 57.345 -0.045 0.000 0.942 219 W CB -2.402 27.038 29.460 -0.033 0.000 2.830 219 W HN 0.263 nan 8.180 nan 0.000 1.362 220 L N 1.617 122.936 121.223 0.160 0.000 2.289 220 L HA 0.524 4.869 4.340 0.009 0.000 0.285 220 L C 0.741 177.658 176.870 0.078 0.000 1.049 220 L CA -0.183 54.721 54.840 0.106 0.000 0.804 220 L CB 1.086 43.201 42.059 0.092 0.000 1.195 220 L HN 0.062 nan 8.230 nan 0.000 0.428 221 D N -1.356 119.055 120.400 0.018 0.000 2.752 221 D HA 0.127 4.772 4.640 0.009 0.000 0.313 221 D C 0.887 177.120 176.300 -0.112 0.000 1.225 221 D CA -0.610 53.366 54.000 -0.040 0.000 0.976 221 D CB 0.315 41.047 40.800 -0.114 0.000 1.443 221 D HN 0.548 nan 8.370 nan 0.000 0.515 222 H N -0.770 118.264 119.070 -0.061 0.000 2.466 222 H HA -0.096 4.466 4.556 0.009 0.000 0.297 222 H C 0.718 176.020 175.328 -0.043 0.000 1.113 222 H CA 1.766 57.747 56.048 -0.112 0.000 1.273 222 H CB -0.449 29.206 29.762 -0.179 0.000 1.371 222 H HN 0.220 nan 8.280 nan 0.000 0.528 223 S N 0.561 115.926 115.700 -0.558 0.000 2.481 223 S HA -0.036 4.440 4.470 0.009 0.000 0.231 223 S C 0.743 175.298 174.600 -0.075 0.000 0.996 223 S CA 0.486 58.531 58.200 -0.259 0.000 0.942 223 S CB -0.186 62.834 63.200 -0.299 0.000 0.768 223 S HN 0.475 nan 8.310 nan 0.000 0.520 224 T N 2.588 117.114 114.554 -0.048 0.000 2.933 224 T HA 0.168 4.523 4.350 0.009 0.000 0.306 224 T C -0.213 174.532 174.700 0.075 0.000 1.045 224 T CA 0.433 62.557 62.100 0.039 0.000 1.143 224 T CB 0.529 69.442 68.868 0.075 0.000 1.003 224 T HN -0.027 nan 8.240 nan 0.000 0.540 225 V N 4.443 124.416 119.914 0.098 0.000 2.516 225 V HA 0.222 4.347 4.120 0.009 0.000 0.271 225 V C -0.830 175.350 176.094 0.143 0.000 0.992 225 V CA -1.026 61.341 62.300 0.112 0.000 0.857 225 V CB 0.325 32.197 31.823 0.081 0.000 1.047 225 V HN 0.858 nan 8.190 nan 0.000 0.455 226 Y N 4.550 124.872 120.300 0.037 0.000 2.304 226 Y HA 0.649 5.204 4.550 0.008 0.000 0.328 226 Y C -0.288 175.629 175.900 0.027 0.000 1.123 226 Y CA -0.569 57.547 58.100 0.027 0.000 1.218 226 Y CB 1.599 40.072 38.460 0.022 0.000 1.207 226 Y HN 0.576 nan 8.280 nan 0.000 0.495 227 L N 6.983 128.092 121.223 -0.191 0.000 2.277 227 L HA 0.605 4.950 4.340 0.009 0.000 0.284 227 L C -0.457 176.355 176.870 -0.096 0.000 1.028 227 L CA -0.531 54.280 54.840 -0.048 0.000 0.835 227 L CB 0.315 42.370 42.059 -0.006 0.000 1.215 227 L HN 0.738 nan 8.230 nan 0.000 0.425 228 A N 4.442 127.370 122.820 0.179 0.000 2.473 228 A HA 0.519 4.844 4.320 0.009 0.000 0.282 228 A C 0.963 178.566 177.584 0.031 0.000 1.163 228 A CA 0.487 52.633 52.037 0.182 0.000 0.827 228 A CB -0.103 18.982 19.000 0.141 0.000 1.098 228 A HN 1.080 nan 8.150 nan 0.000 0.515 229 A N 3.276 126.069 122.820 -0.046 0.000 2.324 229 A HA 0.522 4.847 4.320 0.009 0.000 0.220 229 A C 0.500 178.045 177.584 -0.065 0.000 1.209 229 A CA 0.163 52.185 52.037 -0.025 0.000 0.918 229 A CB 0.113 19.100 19.000 -0.022 0.000 0.959 229 A HN 0.664 nan 8.150 nan 0.000 0.507 230 L N -0.267 120.885 121.223 -0.118 0.000 2.313 230 L HA 0.485 4.830 4.340 0.009 0.000 0.268 230 L C -2.371 174.436 176.870 -0.105 0.000 1.010 230 L CA -2.506 52.258 54.840 -0.126 0.000 0.814 230 L CB 0.901 42.837 42.059 -0.206 0.000 1.304 230 L HN -0.093 nan 8.230 nan 0.000 0.441 234 H N 1.207 120.168 119.070 -0.183 0.000 2.929 234 H HA 0.347 4.908 4.556 0.008 0.000 0.317 234 H C 1.333 176.614 175.328 -0.078 0.000 1.031 234 H CA 1.146 57.142 56.048 -0.086 0.000 1.466 234 H CB 0.589 30.340 29.762 -0.018 0.000 1.482 234 H HN 0.373 nan 8.280 nan 0.000 0.561 235 N N 3.685 122.055 118.700 -0.551 0.000 2.112 235 N HA -0.352 4.393 4.740 0.009 0.000 0.200 235 N C 1.670 177.213 175.510 0.055 0.000 1.011 235 N CA 2.222 55.141 53.050 -0.219 0.000 0.891 235 N CB -0.477 37.892 38.487 -0.198 0.000 1.060 235 N HN 0.800 nan 8.380 nan 0.000 0.478 236 Y N 1.081 121.441 120.300 0.099 0.000 2.030 236 Y HA -0.137 4.418 4.550 0.008 0.000 0.274 236 Y C -0.952 175.017 175.900 0.115 0.000 1.153 236 Y CA 1.321 59.532 58.100 0.185 0.000 1.115 236 Y CB -0.771 37.865 38.460 0.294 0.000 0.969 236 Y HN 0.238 nan 8.280 nan 0.000 0.488 237 P HA 0.005 nan 4.420 nan 0.000 0.253 237 P C 0.468 177.689 177.300 -0.132 0.000 1.459 237 P CA 0.588 63.608 63.100 -0.133 0.000 0.908 237 P CB 0.455 32.043 31.700 -0.186 0.000 1.470 238 L N -0.264 120.908 121.223 -0.086 0.000 2.609 238 L HA 0.250 4.595 4.340 0.009 0.000 0.230 238 L C 1.368 178.219 176.870 -0.031 0.000 1.064 238 L CA 1.427 56.200 54.840 -0.112 0.000 0.873 238 L CB 0.029 41.965 42.059 -0.205 0.000 1.139 238 L HN -0.037 nan 8.230 nan 0.000 0.490 239 S N -3.654 112.038 115.700 -0.013 0.000 2.800 239 S HA 0.274 4.750 4.470 0.009 0.000 0.266 239 S C 0.414 174.993 174.600 -0.035 0.000 1.029 239 S CA -0.003 58.156 58.200 -0.067 0.000 1.302 239 S CB -0.158 62.912 63.200 -0.218 0.000 1.212 239 S HN 0.073 nan 8.310 nan 0.000 0.683 240 S N 3.915 119.673 115.700 0.098 0.000 2.257 240 S HA 0.390 4.865 4.470 0.009 0.000 0.191 240 S C -2.057 172.776 174.600 0.388 0.000 1.386 240 S CA -0.911 57.441 58.200 0.254 0.000 1.233 240 S CB 1.127 64.455 63.200 0.213 0.000 1.138 240 S HN 0.441 nan 8.310 nan 0.000 0.483 241 P HA 0.145 nan 4.420 nan 0.000 0.230 241 P C 0.977 178.236 177.300 -0.069 0.000 1.168 241 P CA 0.614 63.734 63.100 0.032 0.000 0.793 241 P CB -0.045 31.642 31.700 -0.022 0.000 0.851 242 G N 0.561 109.263 108.800 -0.163 0.000 2.806 242 G HA2 -0.267 3.698 3.960 0.009 0.000 0.236 242 G HA3 -0.267 3.698 3.960 0.009 0.000 0.236 242 G C 0.900 175.445 174.900 -0.592 0.000 1.387 242 G CA 0.136 44.969 45.100 -0.445 0.000 0.884 242 G HN 0.229 nan 8.290 nan 0.000 0.560 243 V N -1.392 118.233 119.914 -0.482 0.000 2.332 243 V HA -0.117 4.008 4.120 0.009 0.000 0.248 243 V C 2.815 178.946 176.094 0.063 0.000 1.055 243 V CA 2.678 64.860 62.300 -0.197 0.000 1.038 243 V CB -0.943 30.929 31.823 0.081 0.000 0.651 243 V HN 0.747 nan 8.190 nan 0.000 0.450 244 L N 1.141 122.450 121.223 0.144 0.000 2.017 244 L HA 0.012 4.357 4.340 0.009 0.000 0.208 244 L C 2.984 180.000 176.870 0.245 0.000 1.073 244 L CA 1.815 56.833 54.840 0.297 0.000 0.745 244 L CB -1.509 40.749 42.059 0.332 0.000 0.894 244 L HN 0.507 nan 8.230 nan 0.000 0.432 245 G N -0.067 108.788 108.800 0.091 0.000 2.446 245 G HA2 -0.232 3.733 3.960 0.009 0.000 0.217 245 G HA3 -0.232 3.733 3.960 0.009 0.000 0.217 245 G C 1.632 176.621 174.900 0.148 0.000 1.168 245 G CA 1.007 46.147 45.100 0.066 0.000 0.771 245 G HN 0.172 nan 8.290 nan 0.000 0.551 246 V N 1.179 121.133 119.914 0.066 0.000 2.252 246 V HA -0.219 3.906 4.120 0.009 0.000 0.249 246 V C 2.967 179.186 176.094 0.209 0.000 1.056 246 V CA 1.839 64.198 62.300 0.099 0.000 1.022 246 V CB -0.556 31.277 31.823 0.016 0.000 0.641 246 V HN 0.381 nan 8.190 nan 0.000 0.445 247 L N -1.506 119.854 121.223 0.230 0.000 1.997 247 L HA -0.295 4.050 4.340 0.009 0.000 0.216 247 L C 2.448 179.575 176.870 0.430 0.000 1.074 247 L CA 2.515 57.541 54.840 0.309 0.000 0.763 247 L CB -0.957 41.266 42.059 0.273 0.000 0.890 247 L HN 0.373 nan 8.230 nan 0.000 0.434 248 Y N 0.891 121.355 120.300 0.274 0.000 2.030 248 Y HA -0.338 4.217 4.550 0.008 0.000 0.272 248 Y C 2.159 178.189 175.900 0.217 0.000 1.185 248 Y CA 1.783 60.027 58.100 0.239 0.000 1.120 248 Y CB -0.245 38.311 38.460 0.160 0.000 0.955 248 Y HN 0.166 nan 8.280 nan 0.000 0.495 249 A N -0.173 122.853 122.820 0.343 0.000 2.543 249 A HA 0.371 4.696 4.320 0.009 0.000 0.258 249 A C 1.601 179.249 177.584 0.107 0.000 1.391 249 A CA 0.497 52.658 52.037 0.208 0.000 1.066 249 A CB -1.774 17.338 19.000 0.188 0.000 0.972 249 A HN 0.900 nan 8.150 nan 0.000 0.560 250 G N -0.676 108.197 108.800 0.121 0.000 2.380 250 G HA2 -0.155 3.810 3.960 0.009 0.000 0.298 250 G HA3 -0.155 3.810 3.960 0.009 0.000 0.298 250 G C 0.727 175.561 174.900 -0.109 0.000 0.989 250 G CA 0.797 45.760 45.100 -0.229 0.000 0.836 250 G HN 1.274 nan 8.290 nan 0.000 0.511 251 G N -1.132 107.752 108.800 0.141 0.000 2.537 251 G HA2 0.666 4.631 3.960 0.009 0.000 0.297 251 G HA3 0.666 4.631 3.960 0.009 0.000 0.297 251 G C 0.020 175.041 174.900 0.202 0.000 1.310 251 G CA -0.322 44.852 45.100 0.123 0.000 1.027 251 G HN 0.763 nan 8.290 nan 0.000 0.505 252 R N -1.225 119.359 120.500 0.142 0.000 2.562 252 R HA 0.599 4.944 4.340 0.009 0.000 0.298 252 R C -1.549 174.807 176.300 0.094 0.000 0.961 252 R CA -0.524 55.650 56.100 0.122 0.000 0.881 252 R CB 1.978 32.354 30.300 0.126 0.000 1.159 252 R HN 0.281 nan 8.270 nan 0.000 0.450 253 V N 4.775 124.710 119.914 0.034 0.000 2.459 253 V HA 0.380 4.505 4.120 0.009 0.000 0.295 253 V C -0.619 175.494 176.094 0.032 0.000 1.029 253 V CA -0.701 61.630 62.300 0.052 0.000 0.874 253 V CB 1.904 33.715 31.823 -0.020 0.000 0.985 253 V HN 0.596 nan 8.190 nan 0.000 0.438 254 V N 6.475 126.441 119.914 0.086 0.000 2.357 254 V HA 0.423 4.548 4.120 0.009 0.000 0.284 254 V C -0.114 176.012 176.094 0.055 0.000 1.018 254 V CA -0.563 61.763 62.300 0.044 0.000 0.841 254 V CB 1.403 33.259 31.823 0.055 0.000 0.991 254 V HN 0.624 nan 8.190 nan 0.000 0.437 255 L N 3.992 125.221 121.223 0.011 0.000 2.313 255 L HA 0.436 4.781 4.340 0.009 0.000 0.282 255 L C 0.643 177.519 176.870 0.010 0.000 1.092 255 L CA 0.369 55.217 54.840 0.013 0.000 0.831 255 L CB 1.174 43.222 42.059 -0.019 0.000 1.159 255 L HN 0.680 nan 8.230 nan 0.000 0.442 256 S N 3.852 119.571 115.700 0.031 0.000 2.489 256 S HA 0.420 4.895 4.470 0.009 0.000 0.291 256 S C -1.545 173.089 174.600 0.057 0.000 1.151 256 S CA -1.475 56.753 58.200 0.046 0.000 1.082 256 S CB 1.554 64.799 63.200 0.075 0.000 1.019 256 S HN 0.377 nan 8.310 nan 0.000 0.492 257 P HA -0.071 nan 4.420 nan 0.000 0.216 257 P C 0.106 177.501 177.300 0.158 0.000 1.154 257 P CA 1.146 64.314 63.100 0.114 0.000 0.865 257 P CB 0.068 31.808 31.700 0.067 0.000 0.789 258 S N -6.019 109.741 115.700 0.099 0.000 2.611 258 S HA 0.423 4.898 4.470 0.009 0.000 0.268 258 S C -2.722 171.930 174.600 0.087 0.000 1.156 258 S CA -1.245 57.010 58.200 0.092 0.000 0.817 258 S CB 1.229 64.451 63.200 0.036 0.000 1.122 258 S HN -0.284 nan 8.310 nan 0.000 0.466 259 P HA 0.097 nan 4.420 nan 0.000 0.226 259 P C 0.555 178.007 177.300 0.253 0.000 1.153 259 P CA 0.624 63.818 63.100 0.157 0.000 0.777 259 P CB -0.086 31.665 31.700 0.085 0.000 0.794 260 S N 0.682 116.433 115.700 0.086 0.000 2.558 260 S HA 0.003 4.478 4.470 0.009 0.000 0.291 260 S C -1.389 173.040 174.600 -0.285 0.000 1.306 260 S CA -0.808 57.367 58.200 -0.041 0.000 1.056 260 S CB -0.091 63.060 63.200 -0.082 0.000 0.836 260 S HN -0.026 nan 8.310 nan 0.000 0.504 261 P HA -0.019 nan 4.420 nan 0.000 0.228 261 P C 0.576 177.344 177.300 -0.886 0.000 1.151 261 P CA 0.647 62.849 63.100 -1.498 0.000 0.770 261 P CB 0.095 30.715 31.700 -1.799 0.000 0.786 262 D N -0.647 119.491 120.400 -0.437 0.000 2.178 262 D HA -0.113 4.532 4.640 0.009 0.000 0.202 262 D C 1.203 177.411 176.300 -0.154 0.000 0.974 262 D CA 1.167 55.026 54.000 -0.235 0.000 0.841 262 D CB -0.174 40.538 40.800 -0.148 0.000 0.953 262 D HN 0.208 nan 8.370 nan 0.000 0.478 263 D N -0.017 120.300 120.400 -0.138 0.000 2.323 263 D HA 0.088 4.733 4.640 0.009 0.000 0.218 263 D C 1.980 178.260 176.300 -0.034 0.000 0.973 263 D CA 0.486 54.453 54.000 -0.056 0.000 0.890 263 D CB -0.039 40.752 40.800 -0.015 0.000 1.011 263 D HN 0.046 nan 8.370 nan 0.000 0.499 264 A N 1.036 123.811 122.820 -0.075 0.000 1.872 264 A HA -0.108 4.217 4.320 0.009 0.000 0.214 264 A C 1.931 179.570 177.584 0.092 0.000 1.187 264 A CA 0.820 52.869 52.037 0.021 0.000 0.614 264 A CB -0.804 18.256 19.000 0.100 0.000 0.826 264 A HN 0.037 nan 8.150 nan 0.000 0.442 265 F N 0.232 120.041 119.950 -0.236 0.000 2.069 265 F HA -0.063 4.469 4.527 0.009 0.000 0.298 265 F C -0.185 175.558 175.800 -0.095 0.000 1.113 265 F CA 1.347 59.229 58.000 -0.195 0.000 1.214 265 F CB -2.294 36.565 39.000 -0.234 0.000 0.978 265 F HN 0.177 nan 8.300 nan 0.000 0.474 266 P HA -0.149 nan 4.420 nan 0.000 0.215 266 P C 2.108 179.442 177.300 0.057 0.000 1.153 266 P CA 1.003 64.142 63.100 0.065 0.000 0.853 266 P CB 0.003 31.724 31.700 0.035 0.000 0.788 267 L N -0.998 120.262 121.223 0.062 0.000 2.083 267 L HA -0.133 4.213 4.340 0.009 0.000 0.209 267 L C 2.253 179.166 176.870 0.072 0.000 1.083 267 L CA 1.599 56.475 54.840 0.060 0.000 0.752 267 L CB -1.285 40.810 42.059 0.060 0.000 0.899 267 L HN -0.054 nan 8.230 nan 0.000 0.433 268 I N -0.892 119.735 120.570 0.095 0.000 2.202 268 I HA -0.302 3.873 4.170 0.009 0.000 0.242 268 I C 2.486 178.634 176.117 0.051 0.000 1.091 268 I CA 1.471 62.824 61.300 0.089 0.000 1.368 268 I CB -0.218 37.850 38.000 0.113 0.000 1.058 268 I HN 0.378 nan 8.210 nan 0.000 0.410 269 E N 1.383 121.603 120.200 0.033 0.000 2.031 269 E HA -0.271 4.084 4.350 0.009 0.000 0.193 269 E C 2.395 179.010 176.600 0.026 0.000 0.994 269 E CA 1.200 57.609 56.400 0.014 0.000 0.800 269 E CB -0.092 29.608 29.700 0.000 0.000 0.752 269 E HN 0.237 nan 8.360 nan 0.000 0.447 270 R N 0.187 120.707 120.500 0.034 0.000 2.109 270 R HA -0.147 4.198 4.340 0.009 0.000 0.227 270 R C 2.108 178.436 176.300 0.047 0.000 1.132 270 R CA 1.907 58.029 56.100 0.037 0.000 0.907 270 R CB -0.196 30.128 30.300 0.039 0.000 0.825 270 R HN 0.200 nan 8.270 nan 0.000 0.432 271 E N 1.108 121.341 120.200 0.055 0.000 2.515 271 E HA -0.084 4.271 4.350 0.009 0.000 0.201 271 E C -0.156 176.481 176.600 0.060 0.000 1.071 271 E CA 0.396 56.836 56.400 0.066 0.000 0.880 271 E CB -0.078 29.664 29.700 0.070 0.000 0.828 271 E HN 0.271 nan 8.360 nan 0.000 0.540 272 K N 0.461 120.892 120.400 0.051 0.000 3.974 272 K HA -0.159 4.167 4.320 0.009 0.000 0.280 272 K C 0.072 176.703 176.600 0.053 0.000 0.949 272 K CA 0.379 56.693 56.287 0.046 0.000 0.817 272 K CB -1.590 30.934 32.500 0.040 0.000 1.535 272 K HN 0.131 nan 8.250 nan 0.000 0.444 273 V N -1.050 118.899 119.914 0.058 0.000 3.003 273 V HA 0.389 4.514 4.120 0.009 0.000 0.305 273 V C 1.332 177.457 176.094 0.052 0.000 1.078 273 V CA 0.779 63.114 62.300 0.059 0.000 1.083 273 V CB 1.740 33.599 31.823 0.061 0.000 1.039 273 V HN 0.561 nan 8.190 nan 0.000 0.481 274 T N 0.762 115.343 114.554 0.046 0.000 3.004 274 T HA 0.432 4.787 4.350 0.009 0.000 0.266 274 T C 0.122 174.839 174.700 0.028 0.000 0.986 274 T CA 0.569 62.696 62.100 0.044 0.000 0.902 274 T CB -0.122 68.776 68.868 0.050 0.000 1.118 274 T HN 0.911 nan 8.240 nan 0.000 0.522 275 I N 0.313 120.879 120.570 -0.006 0.000 2.753 275 I HA 0.577 4.752 4.170 0.009 0.000 0.291 275 I C -2.055 173.896 176.117 -0.277 0.000 1.425 275 I CA -0.245 61.013 61.300 -0.069 0.000 1.039 275 I CB 2.127 40.136 38.000 0.016 0.000 1.349 275 I HN 0.116 nan 8.210 nan 0.000 0.430 276 T N 4.857 119.198 114.554 -0.355 0.000 2.821 276 T HA 0.845 5.200 4.350 0.009 0.000 0.306 276 T C -1.785 172.607 174.700 -0.514 0.000 1.313 276 T CA -0.231 61.508 62.100 -0.602 0.000 1.012 276 T CB 1.709 70.382 68.868 -0.325 0.000 1.298 276 T HN 0.810 nan 8.240 nan 0.000 0.502 277 A N 2.961 125.430 122.820 -0.584 0.000 2.343 277 A HA 0.858 5.183 4.320 0.009 0.000 0.308 277 A C -1.378 175.890 177.584 -0.526 0.000 1.092 277 A CA -0.564 51.205 52.037 -0.446 0.000 0.751 277 A CB 0.711 19.422 19.000 -0.481 0.000 1.203 277 A HN 0.735 nan 8.150 nan 0.000 0.452 278 L N 2.516 123.477 121.223 -0.437 0.000 2.341 278 L HA 0.720 5.065 4.340 0.009 0.000 0.267 278 L C 0.198 176.943 176.870 -0.208 0.000 1.009 278 L CA -1.292 53.266 54.840 -0.470 0.000 0.819 278 L CB 1.919 43.534 42.059 -0.739 0.000 1.323 278 L HN 0.606 nan 8.230 nan 0.000 0.425 279 V N -1.037 118.782 119.914 -0.159 0.000 3.170 279 V HA 0.337 4.462 4.120 0.009 0.000 0.309 279 V C -2.031 173.955 176.094 -0.180 0.000 1.071 279 V CA -1.258 60.994 62.300 -0.080 0.000 1.063 279 V CB 0.423 32.219 31.823 -0.044 0.000 1.123 279 V HN 0.575 nan 8.190 nan 0.000 0.464 280 P HA 0.015 nan 4.420 nan 0.000 0.214 280 P C -1.490 175.808 177.300 -0.004 0.000 1.163 280 P CA 1.803 64.849 63.100 -0.089 0.000 0.883 280 P CB -1.126 30.610 31.700 0.059 0.000 0.788 281 P HA -0.164 nan 4.420 nan 0.000 0.216 281 P C 1.613 178.944 177.300 0.052 0.000 1.153 281 P CA 1.007 64.140 63.100 0.056 0.000 0.858 281 P CB -0.450 31.299 31.700 0.081 0.000 0.789 282 L N -1.456 119.768 121.223 0.001 0.000 2.217 282 L HA 0.178 4.523 4.340 0.009 0.000 0.211 282 L C 1.179 178.060 176.870 0.018 0.000 1.107 282 L CA 0.643 55.487 54.840 0.007 0.000 0.783 282 L CB -1.467 40.527 42.059 -0.108 0.000 0.919 282 L HN -0.186 nan 8.230 nan 0.000 0.442 289 A N 1.387 124.284 122.820 0.128 0.000 1.930 289 A HA 0.312 4.638 4.320 0.009 0.000 0.215 289 A C 1.881 179.569 177.584 0.172 0.000 1.176 289 A CA 1.672 53.783 52.037 0.123 0.000 0.632 289 A CB -0.428 18.592 19.000 0.033 0.000 0.819 289 A HN 0.201 nan 8.150 nan 0.000 0.445 290 A N -0.574 122.312 122.820 0.109 0.000 2.081 290 A HA 0.337 4.662 4.320 0.009 0.000 0.213 290 A C 1.236 178.697 177.584 -0.204 0.000 1.374 290 A CA 1.236 53.134 52.037 -0.231 0.000 1.203 290 A CB -0.567 17.987 19.000 -0.743 0.000 0.786 290 A HN 0.422 nan 8.150 nan 0.000 0.535 291 S N -2.321 113.329 115.700 -0.082 0.000 4.257 291 S HA 0.033 4.508 4.470 0.009 0.000 0.208 291 S C 1.098 175.676 174.600 -0.036 0.000 1.152 291 S CA 0.330 58.488 58.200 -0.070 0.000 1.110 291 S CB -0.120 63.052 63.200 -0.046 0.000 1.434 291 S HN 0.362 nan 8.310 nan 0.000 0.509 292 S N 1.779 117.472 115.700 -0.012 0.000 3.227 292 S HA 0.363 4.838 4.470 0.009 0.000 0.249 292 S C 0.210 174.810 174.600 0.001 0.000 1.322 292 S CA 0.110 58.306 58.200 -0.008 0.000 1.253 292 S CB -0.633 62.565 63.200 -0.005 0.000 1.076 292 S HN 0.364 nan 8.310 nan 0.000 0.471 293 R N 1.143 121.641 120.500 -0.003 0.000 2.397 293 R HA 0.005 4.350 4.340 0.009 0.000 0.162 293 R C -1.005 175.285 176.300 -0.015 0.000 1.228 293 R CA -0.375 55.735 56.100 0.016 0.000 0.770 293 R CB -0.216 30.133 30.300 0.081 0.000 1.357 293 R HN 0.296 nan 8.270 nan 0.000 0.473 294 R N 1.676 122.149 120.500 -0.044 0.000 2.638 294 R HA 0.014 4.360 4.340 0.009 0.000 0.268 294 R C -0.367 175.892 176.300 -0.068 0.000 1.006 294 R CA 1.330 57.386 56.100 -0.073 0.000 1.088 294 R CB 0.302 30.568 30.300 -0.057 0.000 0.950 294 R HN 0.465 nan 8.270 nan 0.000 0.419 295 D N 1.535 121.871 120.400 -0.107 0.000 2.383 295 D HA -0.100 4.545 4.640 0.009 0.000 0.186 295 D C -1.510 174.701 176.300 -0.148 0.000 1.030 295 D CA -0.589 53.356 54.000 -0.092 0.000 0.880 295 D CB 0.717 41.490 40.800 -0.046 0.000 3.531 295 D HN 0.383 nan 8.370 nan 0.000 0.473 296 D N 3.529 123.869 120.400 -0.100 0.000 2.419 296 D HA 0.022 4.667 4.640 0.009 0.000 0.281 296 D C 0.949 177.182 176.300 -0.112 0.000 1.398 296 D CA 0.299 54.242 54.000 -0.095 0.000 1.047 296 D CB 0.151 40.920 40.800 -0.050 0.000 1.115 296 D HN 0.427 nan 8.370 nan 0.000 0.540 297 L N 2.749 123.879 121.223 -0.156 0.000 2.700 297 L HA 0.048 4.393 4.340 0.009 0.000 0.234 297 L C 2.143 178.993 176.870 -0.034 0.000 1.156 297 L CA -0.213 54.550 54.840 -0.128 0.000 0.946 297 L CB -0.054 41.863 42.059 -0.237 0.000 1.216 297 L HN 0.267 nan 8.230 nan 0.000 0.493 298 S N 0.722 116.402 115.700 -0.033 0.000 2.402 298 S HA -0.206 4.269 4.470 0.009 0.000 0.233 298 S C 2.236 176.848 174.600 0.020 0.000 1.030 298 S CA 1.993 60.192 58.200 -0.002 0.000 1.003 298 S CB -0.001 63.194 63.200 -0.008 0.000 0.813 298 S HN 0.653 nan 8.310 nan 0.000 0.477 299 S N 1.309 117.020 115.700 0.019 0.000 2.365 299 S HA -0.094 4.381 4.470 0.009 0.000 0.225 299 S C 0.884 175.511 174.600 0.045 0.000 1.039 299 S CA 0.438 58.657 58.200 0.032 0.000 1.033 299 S CB -1.017 62.202 63.200 0.032 0.000 0.887 299 S HN 0.457 nan 8.310 nan 0.000 0.447 300 L N 2.008 123.265 121.223 0.056 0.000 2.605 300 L HA -0.053 4.293 4.340 0.009 0.000 0.296 300 L C 1.254 178.164 176.870 0.066 0.000 1.255 300 L CA 1.136 56.019 54.840 0.071 0.000 0.879 300 L CB 0.222 42.350 42.059 0.115 0.000 1.124 300 L HN 0.337 nan 8.230 nan 0.000 0.507 301 Q N 1.673 121.506 119.800 0.055 0.000 2.570 301 Q HA 0.303 4.649 4.340 0.009 0.000 0.222 301 Q C -0.973 175.049 176.000 0.035 0.000 0.769 301 Q CA -0.096 55.741 55.803 0.056 0.000 0.934 301 Q CB 0.940 29.716 28.738 0.065 0.000 1.309 301 Q HN 0.455 nan 8.270 nan 0.000 0.565 302 V N 1.964 121.883 119.914 0.009 0.000 2.495 302 V HA 0.360 4.486 4.120 0.009 0.000 0.298 302 V C -1.205 174.856 176.094 -0.054 0.000 1.031 302 V CA -0.620 61.664 62.300 -0.026 0.000 0.871 302 V CB 1.894 33.688 31.823 -0.048 0.000 0.988 302 V HN 0.175 nan 8.190 nan 0.000 0.432 303 L N 5.299 126.477 121.223 -0.074 0.000 2.366 303 L HA 0.495 4.840 4.340 0.009 0.000 0.266 303 L C 0.122 176.905 176.870 -0.145 0.000 1.010 303 L CA 0.200 54.946 54.840 -0.156 0.000 0.879 303 L CB 1.226 43.143 42.059 -0.237 0.000 1.228 303 L HN 0.692 nan 8.230 nan 0.000 0.439 304 Q N 2.944 122.676 119.800 -0.113 0.000 2.364 304 Q HA 0.489 4.834 4.340 0.009 0.000 0.267 304 Q C -0.970 174.979 176.000 -0.085 0.000 0.999 304 Q CA -0.204 55.593 55.803 -0.009 0.000 0.886 304 Q CB 1.803 30.636 28.738 0.159 0.000 1.243 304 Q HN 0.494 nan 8.270 nan 0.000 0.415 305 V N 1.487 121.347 119.914 -0.091 0.000 2.555 305 V HA 0.602 4.727 4.120 0.009 0.000 0.283 305 V C 0.085 176.056 176.094 -0.204 0.000 1.020 305 V CA -0.575 61.562 62.300 -0.272 0.000 0.883 305 V CB 1.183 32.550 31.823 -0.760 0.000 1.030 305 V HN 0.949 nan 8.190 nan 0.000 0.448 306 G N 1.650 110.328 108.800 -0.205 0.000 3.085 306 G HA2 0.710 4.675 3.960 0.009 0.000 0.264 306 G HA3 0.710 4.675 3.960 0.009 0.000 0.264 306 G C 0.732 175.481 174.900 -0.252 0.000 1.206 306 G CA -0.005 44.892 45.100 -0.337 0.000 0.809 306 G HN 1.565 nan 8.290 nan 0.000 0.592 307 G N -1.553 107.096 108.800 -0.253 0.000 2.284 307 G HA2 0.301 4.266 3.960 0.009 0.000 0.247 307 G HA3 0.301 4.266 3.960 0.009 0.000 0.247 307 G C 0.490 175.382 174.900 -0.013 0.000 1.012 307 G CA 1.406 46.455 45.100 -0.086 0.000 0.618 307 G HN 2.342 nan 8.290 nan 0.000 0.521 308 A N -1.067 121.738 122.820 -0.026 0.000 2.597 308 A HA 0.717 5.042 4.320 0.009 0.000 0.292 308 A C -0.228 177.353 177.584 -0.005 0.000 1.057 308 A CA 0.515 52.546 52.037 -0.009 0.000 0.674 308 A CB 0.690 19.693 19.000 0.005 0.000 1.278 308 A HN 0.908 nan 8.150 nan 0.000 0.416 309 K N 0.108 120.497 120.400 -0.018 0.000 2.485 309 K HA 0.190 4.515 4.320 0.009 0.000 0.277 309 K C -1.006 175.678 176.600 0.140 0.000 0.990 309 K CA 0.151 56.445 56.287 0.012 0.000 0.994 309 K CB 0.119 32.597 32.500 -0.037 0.000 0.906 309 K HN 0.548 nan 8.250 nan 0.000 0.488 310 F N 4.657 124.586 119.950 -0.036 0.000 2.441 310 F HA 0.206 4.738 4.527 0.008 0.000 0.337 310 F C -0.628 175.167 175.800 -0.008 0.000 1.182 310 F CA -0.825 57.165 58.000 -0.016 0.000 1.279 310 F CB -0.641 38.352 39.000 -0.012 0.000 1.614 310 F HN 0.435 nan 8.300 nan 0.000 0.574 311 S N 2.853 118.557 115.700 0.008 0.000 3.305 311 S HA -0.071 4.404 4.470 0.009 0.000 0.397 311 S C 1.645 176.094 174.600 -0.252 0.000 1.171 311 S CA 0.471 58.612 58.200 -0.099 0.000 0.935 311 S CB 0.219 63.391 63.200 -0.048 0.000 0.642 311 S HN 0.809 nan 8.310 nan 0.000 0.479 312 A N 3.297 126.012 122.820 -0.176 0.000 1.927 312 A HA -0.223 4.102 4.320 0.009 0.000 0.220 312 A C 2.048 179.509 177.584 -0.204 0.000 1.185 312 A CA 2.124 54.051 52.037 -0.185 0.000 0.639 312 A CB -0.688 18.241 19.000 -0.120 0.000 0.820 312 A HN 0.865 nan 8.150 nan 0.000 0.451 313 E N -0.057 120.045 120.200 -0.164 0.000 2.219 313 E HA -0.108 4.247 4.350 0.009 0.000 0.198 313 E C 1.730 178.240 176.600 -0.150 0.000 0.998 313 E CA 1.743 58.071 56.400 -0.121 0.000 0.818 313 E CB -0.329 29.332 29.700 -0.064 0.000 0.741 313 E HN 0.550 nan 8.360 nan 0.000 0.477 314 A N -0.054 122.592 122.820 -0.291 0.000 1.963 314 A HA 0.437 4.762 4.320 0.009 0.000 0.207 314 A C 2.352 179.604 177.584 -0.553 0.000 1.243 314 A CA 0.888 52.717 52.037 -0.346 0.000 0.728 314 A CB -0.743 18.067 19.000 -0.318 0.000 0.895 314 A HN 0.314 nan 8.150 nan 0.000 0.467 315 A N 1.736 123.944 122.820 -1.020 0.000 1.884 315 A HA -0.279 4.046 4.320 0.009 0.000 0.219 315 A C 2.170 179.653 177.584 -0.169 0.000 1.197 315 A CA 2.373 53.994 52.037 -0.694 0.000 0.637 315 A CB -0.784 17.943 19.000 -0.456 0.000 0.827 315 A HN 0.703 nan 8.150 nan 0.000 0.450 316 R N -0.558 119.853 120.500 -0.149 0.000 2.226 316 R HA -0.153 4.192 4.340 0.009 0.000 0.246 316 R C 1.786 178.090 176.300 0.007 0.000 1.161 316 R CA 1.891 57.962 56.100 -0.050 0.000 0.997 316 R CB -0.439 29.827 30.300 -0.057 0.000 0.870 316 R HN 0.518 nan 8.270 nan 0.000 0.465 317 R N 0.546 121.061 120.500 0.024 0.000 2.280 317 R HA 0.117 4.462 4.340 0.009 0.000 0.195 317 R C 1.921 178.329 176.300 0.180 0.000 0.935 317 R CA 0.353 56.508 56.100 0.092 0.000 1.033 317 R CB 0.118 30.478 30.300 0.100 0.000 0.964 317 R HN 0.004 nan 8.270 nan 0.000 0.489 318 V N 1.788 121.835 119.914 0.221 0.000 2.223 318 V HA -0.408 3.717 4.120 0.009 0.000 0.246 318 V C 2.257 178.506 176.094 0.258 0.000 1.045 318 V CA 2.111 64.595 62.300 0.306 0.000 1.004 318 V CB -0.533 31.431 31.823 0.236 0.000 0.641 318 V HN 0.308 nan 8.190 nan 0.000 0.457 319 K N -0.392 120.107 120.400 0.165 0.000 2.137 319 K HA -0.354 3.971 4.320 0.009 0.000 0.216 319 K C 2.021 178.687 176.600 0.109 0.000 1.052 319 K CA 2.271 58.631 56.287 0.122 0.000 0.939 319 K CB -0.430 32.119 32.500 0.082 0.000 0.724 319 K HN 0.532 nan 8.250 nan 0.000 0.465 320 A N -0.316 122.564 122.820 0.100 0.000 1.930 320 A HA -0.037 4.288 4.320 0.009 0.000 0.215 320 A C 2.164 179.773 177.584 0.041 0.000 1.176 320 A CA 1.335 53.409 52.037 0.062 0.000 0.632 320 A CB -0.130 18.900 19.000 0.049 0.000 0.819 320 A HN 0.169 nan 8.150 nan 0.000 0.445 321 V N -1.797 118.163 119.914 0.076 0.000 2.331 321 V HA -0.053 4.072 4.120 0.009 0.000 0.242 321 V C 1.820 177.770 176.094 -0.241 0.000 1.034 321 V CA 1.483 63.733 62.300 -0.084 0.000 1.027 321 V CB -0.710 31.066 31.823 -0.078 0.000 0.667 321 V HN 0.546 nan 8.190 nan 0.000 0.457 322 F N 0.590 120.571 119.950 0.053 0.000 2.727 322 F HA 0.468 4.999 4.527 0.007 0.000 0.302 322 F C 1.761 177.572 175.800 0.019 0.000 1.097 322 F CA 0.383 58.401 58.000 0.030 0.000 1.330 322 F CB -0.537 38.513 39.000 0.082 0.000 1.084 322 F HN 0.242 nan 8.300 nan 0.000 0.578 323 G N 1.362 110.259 108.800 0.161 0.000 2.356 323 G HA2 -0.294 3.672 3.960 0.009 0.000 0.296 323 G HA3 -0.294 3.672 3.960 0.009 0.000 0.296 323 G C 0.100 175.069 174.900 0.115 0.000 1.022 323 G CA 0.302 45.464 45.100 0.103 0.000 0.961 323 G HN 0.609 nan 8.290 nan 0.000 0.510 324 C N -3.241 116.145 119.300 0.143 0.000 3.311 324 C HA 0.888 5.353 4.460 0.009 0.000 0.366 324 C C 0.430 175.473 174.990 0.088 0.000 1.694 324 C CA -0.381 58.701 59.018 0.107 0.000 1.244 324 C CB 1.366 29.171 27.740 0.108 0.000 2.038 324 C HN 0.527 nan 8.230 nan 0.000 0.436 325 T N 2.385 116.972 114.554 0.055 0.000 2.747 325 T HA 0.449 4.804 4.350 0.009 0.000 0.301 325 T C -0.170 174.542 174.700 0.020 0.000 0.952 325 T CA 0.137 62.256 62.100 0.032 0.000 0.983 325 T CB 0.220 69.084 68.868 -0.007 0.000 0.930 325 T HN 0.702 nan 8.240 nan 0.000 0.494 326 L N 3.713 124.968 121.223 0.052 0.000 2.461 326 L HA 0.310 4.655 4.340 0.009 0.000 0.272 326 L C 0.128 177.027 176.870 0.049 0.000 1.197 326 L CA 0.383 55.262 54.840 0.066 0.000 0.836 326 L CB 0.530 42.675 42.059 0.144 0.000 1.105 326 L HN 0.681 nan 8.230 nan 0.000 0.477 327 Q N 3.575 123.404 119.800 0.048 0.000 2.337 327 Q HA 0.287 4.632 4.340 0.009 0.000 0.260 327 Q C -1.366 174.691 176.000 0.095 0.000 0.982 327 Q CA -0.722 55.120 55.803 0.065 0.000 0.734 327 Q CB 1.111 29.876 28.738 0.046 0.000 1.272 327 Q HN 0.701 nan 8.270 nan 0.000 0.461 328 Q N 1.529 121.401 119.800 0.121 0.000 2.392 328 Q HA 0.281 4.627 4.340 0.009 0.000 0.262 328 Q C -0.690 175.350 176.000 0.066 0.000 1.003 328 Q CA 0.122 55.990 55.803 0.109 0.000 0.888 328 Q CB 1.721 30.543 28.738 0.139 0.000 1.260 328 Q HN 0.451 nan 8.270 nan 0.000 0.435 329 V N 3.876 123.772 119.914 -0.030 0.000 2.610 329 V HA 0.235 4.360 4.120 0.009 0.000 0.298 329 V C -1.250 174.743 176.094 -0.169 0.000 1.067 329 V CA -0.722 61.462 62.300 -0.193 0.000 0.894 329 V CB 1.346 33.004 31.823 -0.275 0.000 1.015 329 V HN 0.666 nan 8.190 nan 0.000 0.432 330 F N 5.025 124.806 119.950 -0.282 0.000 2.443 330 F HA 0.895 5.427 4.527 0.008 0.000 0.369 330 F C 0.216 175.900 175.800 -0.194 0.000 1.090 330 F CA -0.801 57.078 58.000 -0.202 0.000 1.129 330 F CB 0.875 39.811 39.000 -0.107 0.000 1.367 330 F HN 0.530 nan 8.300 nan 0.000 0.465 334 E N 0.245 120.427 120.200 -0.029 0.000 2.347 334 E HA 0.364 4.719 4.350 0.009 0.000 0.196 334 E C 1.382 177.886 176.600 -0.159 0.000 1.008 334 E CA 1.560 57.812 56.400 -0.246 0.000 0.852 334 E CB 0.180 29.472 29.700 -0.680 0.000 0.783 334 E HN 1.025 nan 8.360 nan 0.000 0.505 335 G N -0.322 108.472 108.800 -0.009 0.000 1.884 335 G HA2 -0.154 3.812 3.960 0.009 0.000 0.053 335 G HA3 -0.154 3.812 3.960 0.009 0.000 0.053 335 G C -0.863 174.091 174.900 0.091 0.000 0.780 335 G CA -0.579 44.554 45.100 0.055 0.000 1.118 335 G HN 0.187 nan 8.290 nan 0.000 0.344 336 L N 1.214 122.331 121.223 -0.178 0.000 2.931 336 L HA 0.324 4.669 4.340 0.009 0.000 0.321 336 L C -0.177 176.713 176.870 0.032 0.000 1.210 336 L CA 0.444 55.232 54.840 -0.087 0.000 0.856 336 L CB 0.043 41.999 42.059 -0.172 0.000 1.164 336 L HN 0.879 nan 8.230 nan 0.000 0.527 337 V N 5.756 125.743 119.914 0.121 0.000 2.668 337 V HA 0.486 4.611 4.120 0.009 0.000 0.304 337 V C -0.430 175.507 176.094 -0.261 0.000 1.071 337 V CA -0.949 61.236 62.300 -0.191 0.000 0.894 337 V CB 1.957 33.654 31.823 -0.210 0.000 1.008 337 V HN 0.883 nan 8.190 nan 0.000 0.425 338 N N 3.643 122.100 118.700 -0.406 0.000 2.399 338 N HA 0.624 5.369 4.740 0.009 0.000 0.295 338 N C -1.526 173.811 175.510 -0.288 0.000 1.048 338 N CA -0.338 52.569 53.050 -0.240 0.000 0.886 338 N CB 2.389 40.802 38.487 -0.124 0.000 1.185 338 N HN 0.572 nan 8.380 nan 0.000 0.487 339 Y N -0.482 119.782 120.300 -0.059 0.000 2.477 339 Y HA 0.207 4.762 4.550 0.008 0.000 0.347 339 Y C 0.577 176.462 175.900 -0.025 0.000 0.981 339 Y CA -1.034 57.041 58.100 -0.042 0.000 1.033 339 Y CB 1.724 40.143 38.460 -0.067 0.000 1.245 339 Y HN 0.372 nan 8.280 nan 0.000 0.455 340 T N 1.281 115.959 114.554 0.207 0.000 2.761 340 T HA 0.359 4.715 4.350 0.009 0.000 0.296 340 T C 0.072 174.850 174.700 0.130 0.000 0.934 340 T CA -1.081 61.146 62.100 0.211 0.000 1.091 340 T CB 0.321 69.298 68.868 0.183 0.000 0.896 340 T HN 0.358 nan 8.240 nan 0.000 0.515 341 R N 3.001 123.586 120.500 0.141 0.000 2.537 341 R HA 0.135 4.480 4.340 0.009 0.000 0.280 341 R C 1.345 177.595 176.300 -0.083 0.000 1.058 341 R CA -0.503 55.606 56.100 0.015 0.000 1.057 341 R CB 0.075 30.439 30.300 0.107 0.000 0.973 341 R HN 0.753 nan 8.270 nan 0.000 0.438 342 L N 1.367 122.378 121.223 -0.354 0.000 2.651 342 L HA -0.182 4.163 4.340 0.009 0.000 0.236 342 L C 1.366 178.112 176.870 -0.206 0.000 1.173 342 L CA 1.031 55.569 54.840 -0.505 0.000 0.843 342 L CB -0.329 40.927 42.059 -1.339 0.000 0.964 342 L HN 0.504 nan 8.230 nan 0.000 0.454 343 D N 0.119 120.525 120.400 0.009 0.000 2.296 343 D HA -0.057 4.588 4.640 0.009 0.000 0.248 343 D C 0.289 176.654 176.300 0.108 0.000 1.162 343 D CA 0.583 54.686 54.000 0.171 0.000 0.956 343 D CB -0.336 40.601 40.800 0.229 0.000 1.011 343 D HN 0.327 nan 8.370 nan 0.000 0.404 344 D N 2.005 122.469 120.400 0.105 0.000 2.770 344 D HA -0.110 4.535 4.640 0.009 0.000 0.211 344 D C -2.359 173.959 176.300 0.029 0.000 1.177 344 D CA -0.357 53.678 54.000 0.060 0.000 0.839 344 D CB -0.887 39.948 40.800 0.058 0.000 1.210 344 D HN -0.033 nan 8.370 nan 0.000 0.530 345 P HA -0.105 nan 4.420 nan 0.000 0.274 345 P C 0.615 177.916 177.300 0.002 0.000 1.224 345 P CA 0.164 63.261 63.100 -0.004 0.000 0.803 345 P CB 0.341 32.023 31.700 -0.031 0.000 0.876 346 E N 0.705 120.909 120.200 0.007 0.000 2.046 346 E HA -0.195 4.160 4.350 0.009 0.000 0.190 346 E C 1.631 178.232 176.600 0.002 0.000 0.982 346 E CA 1.612 58.020 56.400 0.013 0.000 0.800 346 E CB -0.553 29.156 29.700 0.015 0.000 0.756 346 E HN 0.419 nan 8.360 nan 0.000 0.449 347 E N 0.190 120.382 120.200 -0.013 0.000 2.033 347 E HA -0.218 4.137 4.350 0.009 0.000 0.199 347 E C 2.241 178.824 176.600 -0.028 0.000 1.011 347 E CA 1.658 58.044 56.400 -0.023 0.000 0.815 347 E CB -0.315 29.365 29.700 -0.033 0.000 0.755 347 E HN 0.369 nan 8.360 nan 0.000 0.451 348 I N 0.933 121.469 120.570 -0.057 0.000 2.248 348 I HA -0.326 3.849 4.170 0.009 0.000 0.248 348 I C 2.385 178.515 176.117 0.022 0.000 1.107 348 I CA 1.093 62.345 61.300 -0.079 0.000 1.373 348 I CB -0.217 37.642 38.000 -0.235 0.000 1.055 348 I HN 0.191 nan 8.210 nan 0.000 0.418 349 I N -0.298 120.294 120.570 0.037 0.000 2.315 349 I HA -0.224 3.951 4.170 0.009 0.000 0.248 349 I C 2.141 178.299 176.117 0.068 0.000 1.117 349 I CA 1.078 62.423 61.300 0.075 0.000 1.404 349 I CB -0.112 37.925 38.000 0.062 0.000 1.071 349 I HN 0.016 nan 8.210 nan 0.000 0.419 350 V N 0.674 120.605 119.914 0.030 0.000 3.406 350 V HA 0.002 4.127 4.120 0.009 0.000 0.263 350 V C 1.182 177.264 176.094 -0.020 0.000 1.172 350 V CA 1.089 63.388 62.300 -0.002 0.000 1.140 350 V CB -0.532 31.278 31.823 -0.022 0.000 0.784 350 V HN 0.463 nan 8.190 nan 0.000 0.467 351 N N -0.504 118.196 118.700 -0.001 0.000 2.143 351 N HA 0.085 4.830 4.740 0.009 0.000 0.222 351 N C 0.725 176.246 175.510 0.019 0.000 1.264 351 N CA 0.598 53.644 53.050 -0.008 0.000 0.897 351 N CB 1.755 40.230 38.487 -0.020 0.000 1.092 351 N HN 0.596 nan 8.380 nan 0.000 0.516 352 T N -1.515 113.075 114.554 0.059 0.000 2.883 352 T HA 0.384 4.739 4.350 0.009 0.000 0.284 352 T C -0.195 174.576 174.700 0.118 0.000 1.041 352 T CA -0.434 61.727 62.100 0.102 0.000 1.007 352 T CB 2.121 71.103 68.868 0.190 0.000 1.220 352 T HN -0.303 nan 8.240 nan 0.000 0.552 353 Q N 0.400 120.278 119.800 0.129 0.000 2.182 353 Q HA 0.474 4.819 4.340 0.009 0.000 0.270 353 Q C 1.026 177.142 176.000 0.193 0.000 0.861 353 Q CA 0.214 56.099 55.803 0.137 0.000 1.098 353 Q CB 0.065 28.831 28.738 0.046 0.000 1.188 353 Q HN 1.329 nan 8.270 nan 0.000 0.464 354 G N 1.795 110.719 108.800 0.207 0.000 2.642 354 G HA2 -0.251 3.715 3.960 0.009 0.000 0.231 354 G HA3 -0.251 3.715 3.960 0.009 0.000 0.231 354 G C -0.723 174.103 174.900 -0.124 0.000 1.338 354 G CA -0.245 44.917 45.100 0.104 0.000 0.883 354 G HN 0.418 nan 8.290 nan 0.000 0.570 355 K N -0.928 119.281 120.400 -0.318 0.000 2.527 355 K HA 0.691 5.016 4.320 0.009 0.000 0.260 355 K C -3.014 173.502 176.600 -0.140 0.000 0.937 355 K CA -1.741 54.354 56.287 -0.319 0.000 0.826 355 K CB 2.387 34.471 32.500 -0.694 0.000 1.359 355 K HN 0.431 nan 8.250 nan 0.000 0.434 359 P HA -0.019 nan 4.420 nan 0.000 0.219 359 P C 0.333 177.742 177.300 0.182 0.000 1.146 359 P CA 1.116 64.350 63.100 0.224 0.000 0.808 359 P CB -0.073 31.745 31.700 0.196 0.000 0.779 360 Y N -1.204 119.140 120.300 0.073 0.000 2.461 360 Y HA 0.132 4.687 4.550 0.008 0.000 0.277 360 Y C 0.681 176.604 175.900 0.037 0.000 1.182 360 Y CA -0.871 57.257 58.100 0.046 0.000 1.276 360 Y CB -1.028 37.424 38.460 -0.012 0.000 1.087 360 Y HN -0.072 nan 8.280 nan 0.000 0.519 361 D N 1.991 122.516 120.400 0.209 0.000 2.383 361 D HA 0.075 4.720 4.640 0.009 0.000 0.252 361 D C -0.201 176.145 176.300 0.077 0.000 1.166 361 D CA 0.323 54.381 54.000 0.096 0.000 0.879 361 D CB 0.757 41.620 40.800 0.106 0.000 1.164 361 D HN 0.378 nan 8.370 nan 0.000 0.462 362 E N 0.540 120.768 120.200 0.046 0.000 2.183 362 E HA 0.428 4.783 4.350 0.009 0.000 0.271 362 E C -0.633 176.042 176.600 0.124 0.000 0.919 362 E CA -0.816 55.642 56.400 0.097 0.000 0.781 362 E CB 1.593 31.357 29.700 0.107 0.000 1.140 362 E HN 0.306 nan 8.360 nan 0.000 0.402 363 S N 3.157 118.941 115.700 0.140 0.000 2.619 363 S HA 0.580 5.055 4.470 0.009 0.000 0.280 363 S C -0.623 174.010 174.600 0.054 0.000 1.150 363 S CA -1.066 57.194 58.200 0.100 0.000 0.978 363 S CB 1.330 64.564 63.200 0.056 0.000 1.041 363 S HN 0.435 nan 8.310 nan 0.000 0.485 364 R N 1.775 122.233 120.500 -0.069 0.000 2.513 364 R HA 0.550 4.895 4.340 0.009 0.000 0.301 364 R C -1.271 174.872 176.300 -0.262 0.000 0.968 364 R CA -0.824 55.152 56.100 -0.206 0.000 0.872 364 R CB 2.190 32.214 30.300 -0.459 0.000 1.177 364 R HN 0.578 nan 8.270 nan 0.000 0.444 365 V N 4.485 124.370 119.914 -0.048 0.000 2.299 365 V HA 0.178 4.303 4.120 0.009 0.000 0.255 365 V C -0.084 176.133 176.094 0.205 0.000 1.100 365 V CA -0.566 61.756 62.300 0.036 0.000 0.938 365 V CB -0.442 31.416 31.823 0.059 0.000 1.139 365 V HN 0.556 nan 8.190 nan 0.000 0.490 366 W N 2.772 124.083 121.300 0.020 0.000 2.116 366 W HA 0.485 5.150 4.660 0.008 0.000 0.374 366 W C 0.460 177.029 176.519 0.084 0.000 1.445 366 W CA -0.984 56.377 57.345 0.025 0.000 1.582 366 W CB 0.533 29.990 29.460 -0.005 0.000 1.263 366 W HN 0.633 nan 8.180 nan 0.000 0.683 367 D N -1.024 119.564 120.400 0.313 0.000 2.494 367 D HA 0.073 4.718 4.640 0.009 0.000 0.259 367 D C 0.524 176.979 176.300 0.259 0.000 1.109 367 D CA -0.433 53.707 54.000 0.233 0.000 1.040 367 D CB 0.249 41.123 40.800 0.122 0.000 1.175 367 D HN 0.224 nan 8.370 nan 0.000 0.584 368 D N -1.158 119.318 120.400 0.128 0.000 2.322 368 D HA -0.171 4.474 4.640 0.009 0.000 0.210 368 D C 0.447 176.473 176.300 -0.456 0.000 0.983 368 D CA 1.135 55.037 54.000 -0.164 0.000 0.902 368 D CB 0.039 40.654 40.800 -0.309 0.000 0.905 368 D HN 0.430 nan 8.370 nan 0.000 0.483 369 H N -0.124 118.955 119.070 0.015 0.000 2.469 369 H HA 0.103 4.664 4.556 0.008 0.000 0.286 369 H C -0.238 174.987 175.328 -0.173 0.000 1.106 369 H CA -0.134 55.874 56.048 -0.067 0.000 1.055 369 H CB 0.325 30.042 29.762 -0.074 0.000 1.618 369 H HN 0.031 nan 8.280 nan 0.000 0.559 370 D N 0.936 121.282 120.400 -0.089 0.000 2.983 370 D HA -0.197 4.448 4.640 0.009 0.000 0.225 370 D C -0.063 175.633 176.300 -1.006 0.000 1.174 370 D CA 0.558 54.283 54.000 -0.457 0.000 0.831 370 D CB -0.882 39.569 40.800 -0.581 0.000 1.104 370 D HN 0.402 nan 8.370 nan 0.000 0.421 371 R N 1.288 121.533 120.500 -0.425 0.000 2.215 371 R HA 0.199 4.544 4.340 0.009 0.000 0.337 371 R C -0.457 175.725 176.300 -0.198 0.000 1.010 371 R CA -0.701 55.189 56.100 -0.349 0.000 0.871 371 R CB 0.761 30.988 30.300 -0.121 0.000 1.134 371 R HN 0.150 nan 8.270 nan 0.000 0.477 372 D N 2.426 122.698 120.400 -0.214 0.000 2.772 372 D HA -0.109 4.536 4.640 0.009 0.000 0.227 372 D C 0.516 176.876 176.300 0.100 0.000 1.114 372 D CA 0.722 54.819 54.000 0.162 0.000 0.832 372 D CB 1.030 41.933 40.800 0.171 0.000 1.154 372 D HN 0.115 nan 8.370 nan 0.000 0.514 373 V N 3.253 123.250 119.914 0.139 0.000 3.319 373 V HA -0.023 4.102 4.120 0.009 0.000 0.303 373 V C 0.792 176.927 176.094 0.068 0.000 1.094 373 V CA -0.184 62.167 62.300 0.084 0.000 1.106 373 V CB 0.916 32.786 31.823 0.078 0.000 1.099 373 V HN 0.431 nan 8.190 nan 0.000 0.476 374 K N 3.693 124.121 120.400 0.047 0.000 2.230 374 K HA 0.231 4.556 4.320 0.009 0.000 0.253 374 K C -2.425 174.202 176.600 0.044 0.000 1.008 374 K CA -1.114 55.197 56.287 0.040 0.000 0.910 374 K CB -0.283 32.234 32.500 0.029 0.000 0.994 374 K HN 0.497 nan 8.250 nan 0.000 0.495 375 P HA -0.084 nan 4.420 nan 0.000 0.261 375 P C 0.344 177.668 177.300 0.040 0.000 1.183 375 P CA 1.076 64.202 63.100 0.044 0.000 0.761 375 P CB 0.298 32.021 31.700 0.039 0.000 0.785 376 G N 1.531 110.357 108.800 0.045 0.000 2.168 376 G HA2 -0.235 3.730 3.960 0.009 0.000 0.263 376 G HA3 -0.235 3.730 3.960 0.009 0.000 0.263 376 G C 0.367 175.286 174.900 0.032 0.000 0.977 376 G CA -0.156 44.968 45.100 0.040 0.000 0.659 376 G HN 0.473 nan 8.290 nan 0.000 0.533 377 E N 0.259 120.479 120.200 0.033 0.000 2.376 377 E HA 0.449 4.804 4.350 0.009 0.000 0.254 377 E C 0.464 177.073 176.600 0.016 0.000 1.213 377 E CA 0.159 56.573 56.400 0.024 0.000 0.945 377 E CB 0.443 30.160 29.700 0.028 0.000 1.057 377 E HN 0.171 nan 8.360 nan 0.000 0.479 378 T N 0.160 114.714 114.554 -0.000 0.000 2.829 378 T HA 0.658 5.013 4.350 0.009 0.000 0.282 378 T C 0.075 174.746 174.700 -0.049 0.000 0.990 378 T CA -0.413 61.673 62.100 -0.024 0.000 1.028 378 T CB 1.367 70.215 68.868 -0.033 0.000 0.951 378 T HN 0.554 nan 8.240 nan 0.000 0.460 379 G N 0.949 109.703 108.800 -0.076 0.000 2.489 379 G HA2 0.348 4.313 3.960 0.009 0.000 0.305 379 G HA3 0.348 4.313 3.960 0.009 0.000 0.305 379 G C -1.619 173.185 174.900 -0.160 0.000 1.311 379 G CA -0.896 44.122 45.100 -0.137 0.000 0.813 379 G HN 0.672 nan 8.290 nan 0.000 0.480 380 H N -0.015 119.076 119.070 0.035 0.000 2.975 380 H HA 0.202 4.764 4.556 0.009 0.000 0.303 380 H C -0.094 175.216 175.328 -0.030 0.000 1.023 380 H CA 0.044 56.096 56.048 0.007 0.000 1.473 380 H CB 1.639 31.416 29.762 0.025 0.000 1.498 380 H HN 0.308 nan 8.280 nan 0.000 0.549 381 L N 5.402 126.661 121.223 0.061 0.000 2.281 381 L HA 0.229 4.574 4.340 0.009 0.000 0.285 381 L C -1.043 175.775 176.870 -0.087 0.000 1.074 381 L CA -0.138 54.703 54.840 0.003 0.000 0.817 381 L CB 0.108 42.214 42.059 0.078 0.000 1.168 381 L HN 0.360 nan 8.230 nan 0.000 0.434 382 L N 4.454 125.572 121.223 -0.175 0.000 2.319 382 L HA 0.823 5.168 4.340 0.009 0.000 0.267 382 L C 0.127 176.977 176.870 -0.033 0.000 1.011 382 L CA -0.231 54.483 54.840 -0.210 0.000 0.818 382 L CB 2.219 43.986 42.059 -0.486 0.000 1.316 382 L HN 0.652 nan 8.230 nan 0.000 0.432 383 T N 0.783 115.371 114.554 0.057 0.000 2.853 383 T HA 0.733 5.088 4.350 0.009 0.000 0.311 383 T C -1.759 172.908 174.700 -0.055 0.000 1.307 383 T CA -0.661 61.472 62.100 0.055 0.000 1.019 383 T CB 1.429 70.295 68.868 -0.004 0.000 1.264 383 T HN 0.698 nan 8.240 nan 0.000 0.497 384 R N 1.417 121.811 120.500 -0.177 0.000 2.563 384 R HA 0.653 4.998 4.340 0.009 0.000 0.262 384 R C -0.740 175.471 176.300 -0.149 0.000 1.128 384 R CA -0.089 55.832 56.100 -0.299 0.000 0.969 384 R CB 1.218 31.015 30.300 -0.838 0.000 1.251 384 R HN 1.021 nan 8.270 nan 0.000 0.442 385 G N 2.709 111.484 108.800 -0.041 0.000 2.435 385 G HA2 0.274 4.239 3.960 0.009 0.000 0.296 385 G HA3 0.274 4.239 3.960 0.009 0.000 0.296 385 G C -2.676 172.272 174.900 0.080 0.000 1.240 385 G CA -0.694 44.413 45.100 0.013 0.000 0.872 385 G HN 0.376 nan 8.290 nan 0.000 0.480 386 P HA 0.080 nan 4.420 nan 0.000 0.217 386 P C 0.545 177.955 177.300 0.182 0.000 1.151 386 P CA 1.279 64.060 63.100 -0.532 0.000 0.828 386 P CB -0.089 31.125 31.700 -0.810 0.000 0.788 387 Y N -3.319 117.112 120.300 0.219 0.000 2.734 387 Y HA 0.613 5.168 4.550 0.008 0.000 0.278 387 Y C -0.550 175.514 175.900 0.273 0.000 1.108 387 Y CA -0.848 57.425 58.100 0.288 0.000 1.211 387 Y CB -0.637 37.954 38.460 0.219 0.000 1.182 387 Y HN -0.355 nan 8.280 nan 0.000 0.547 388 T N 4.121 118.720 114.554 0.075 0.000 2.812 388 T HA 0.448 4.803 4.350 0.009 0.000 0.282 388 T C 0.164 174.862 174.700 -0.004 0.000 0.990 388 T CA -0.773 61.294 62.100 -0.054 0.000 0.960 388 T CB 1.265 70.020 68.868 -0.189 0.000 0.948 388 T HN 0.493 nan 8.240 nan 0.000 0.438 389 I N 0.813 121.283 120.570 -0.166 0.000 3.060 389 I HA 0.452 4.627 4.170 0.009 0.000 0.285 389 I C 0.592 176.531 176.117 -0.297 0.000 1.190 389 I CA -0.422 60.673 61.300 -0.342 0.000 1.363 389 I CB 0.667 38.484 38.000 -0.304 0.000 1.396 389 I HN 0.354 nan 8.210 nan 0.000 0.607 390 R N 2.986 123.154 120.500 -0.554 0.000 2.577 390 R HA 0.460 4.805 4.340 0.009 0.000 0.344 390 R C -0.078 175.621 176.300 -1.002 0.000 1.037 390 R CA -0.079 55.719 56.100 -0.502 0.000 1.102 390 R CB 0.348 30.240 30.300 -0.679 0.000 1.313 390 R HN 1.008 nan 8.270 nan 0.000 0.561 391 G N 0.092 108.292 108.800 -1.000 0.000 2.368 391 G HA2 0.142 4.107 3.960 0.009 0.000 0.301 391 G HA3 0.142 4.107 3.960 0.009 0.000 0.301 391 G C -1.576 173.094 174.900 -0.382 0.000 1.640 391 G CA -0.912 43.550 45.100 -1.064 0.000 0.941 391 G HN -0.040 nan 8.290 nan 0.000 0.695 392 Y N 0.067 120.339 120.300 -0.046 0.000 2.300 392 Y HA 0.495 5.051 4.550 0.009 0.000 0.328 392 Y C 0.976 176.953 175.900 0.128 0.000 1.270 392 Y CA -0.141 58.038 58.100 0.132 0.000 1.352 392 Y CB 0.699 39.310 38.460 0.252 0.000 1.286 392 Y HN 0.657 nan 8.280 nan 0.000 0.536 393 Y N 2.472 122.905 120.300 0.222 0.000 2.788 393 Y HA -0.087 4.468 4.550 0.008 0.000 0.341 393 Y C 0.610 176.607 175.900 0.162 0.000 1.258 393 Y CA -0.780 57.373 58.100 0.088 0.000 1.503 393 Y CB 0.270 38.705 38.460 -0.042 0.000 1.325 393 Y HN 0.584 nan 8.280 nan 0.000 0.614 394 K N 3.265 123.415 120.400 -0.418 0.000 4.192 394 K HA -0.115 4.210 4.320 0.009 0.000 0.272 394 K C -0.434 176.245 176.600 0.132 0.000 0.751 394 K CA 0.832 56.993 56.287 -0.211 0.000 0.611 394 K CB -1.513 30.778 32.500 -0.348 0.000 1.942 394 K HN 0.603 nan 8.250 nan 0.000 0.413 395 A N 1.294 124.194 122.820 0.133 0.000 3.453 395 A HA 0.161 4.486 4.320 0.009 0.000 0.262 395 A C 0.765 178.429 177.584 0.134 0.000 1.026 395 A CA -0.736 51.403 52.037 0.169 0.000 0.938 395 A CB 0.256 19.392 19.000 0.225 0.000 1.246 395 A HN 0.468 nan 8.150 nan 0.000 0.546 396 E N 0.303 120.544 120.200 0.069 0.000 2.187 396 E HA -0.290 4.065 4.350 0.009 0.000 0.199 396 E C 1.555 178.200 176.600 0.074 0.000 1.004 396 E CA 1.746 58.172 56.400 0.043 0.000 0.813 396 E CB 0.123 29.833 29.700 0.017 0.000 0.736 396 E HN 0.871 nan 8.360 nan 0.000 0.468 397 E N 0.134 120.388 120.200 0.090 0.000 2.028 397 E HA -0.239 4.117 4.350 0.009 0.000 0.191 397 E C 2.097 178.782 176.600 0.142 0.000 0.988 397 E CA 1.164 57.620 56.400 0.094 0.000 0.799 397 E CB -0.033 29.714 29.700 0.079 0.000 0.755 397 E HN 0.272 nan 8.360 nan 0.000 0.447 398 H N 0.659 119.777 119.070 0.079 0.000 2.321 398 H HA -0.053 4.508 4.556 0.008 0.000 0.300 398 H C 1.860 177.342 175.328 0.257 0.000 1.087 398 H CA 2.064 58.181 56.048 0.115 0.000 1.319 398 H CB -0.048 29.733 29.762 0.030 0.000 1.379 398 H HN 0.172 nan 8.280 nan 0.000 0.501 399 N N 0.402 119.318 118.700 0.360 0.000 2.137 399 N HA -0.189 4.556 4.740 0.009 0.000 0.190 399 N C 1.954 177.638 175.510 0.290 0.000 1.017 399 N CA 1.254 54.520 53.050 0.360 0.000 0.859 399 N CB -0.620 37.873 38.487 0.009 0.000 1.002 399 N HN 0.514 nan 8.380 nan 0.000 0.428 400 A N 0.648 123.558 122.820 0.149 0.000 1.933 400 A HA 0.089 4.414 4.320 0.009 0.000 0.218 400 A C 1.699 179.345 177.584 0.104 0.000 1.175 400 A CA 1.623 53.725 52.037 0.108 0.000 0.628 400 A CB -0.379 18.659 19.000 0.063 0.000 0.814 400 A HN 0.303 nan 8.150 nan 0.000 0.444 401 A N -1.248 121.603 122.820 0.052 0.000 3.012 401 A HA 0.593 4.918 4.320 0.009 0.000 0.295 401 A C 0.804 178.340 177.584 -0.079 0.000 1.338 401 A CA 0.517 52.541 52.037 -0.022 0.000 0.981 401 A CB -0.121 18.837 19.000 -0.071 0.000 1.091 401 A HN 0.279 nan 8.150 nan 0.000 0.602 402 S N -1.412 114.328 115.700 0.066 0.000 2.391 402 S HA 0.290 4.765 4.470 0.009 0.000 0.275 402 S C -0.570 173.932 174.600 -0.164 0.000 1.032 402 S CA -0.102 58.072 58.200 -0.043 0.000 1.421 402 S CB 0.162 63.441 63.200 0.132 0.000 1.176 402 S HN 0.389 nan 8.310 nan 0.000 0.615 403 F N 2.988 123.002 119.950 0.107 0.000 2.518 403 F HA 0.485 5.017 4.527 0.009 0.000 0.323 403 F C 0.698 176.558 175.800 0.100 0.000 1.129 403 F CA -1.272 56.797 58.000 0.117 0.000 0.920 403 F CB 0.936 39.986 39.000 0.084 0.000 1.160 403 F HN -0.068 nan 8.300 nan 0.000 0.440 404 T N -1.555 113.165 114.554 0.276 0.000 2.802 404 T HA 0.121 4.476 4.350 0.009 0.000 0.305 404 T C 0.999 175.847 174.700 0.247 0.000 1.053 404 T CA -0.453 61.808 62.100 0.267 0.000 1.058 404 T CB 0.718 69.789 68.868 0.337 0.000 0.988 404 T HN 0.736 nan 8.240 nan 0.000 0.539 405 E N 0.728 121.048 120.200 0.199 0.000 2.267 405 E HA -0.129 4.226 4.350 0.009 0.000 0.197 405 E C 0.846 177.538 176.600 0.155 0.000 0.998 405 E CA 1.185 57.672 56.400 0.145 0.000 0.830 405 E CB -0.110 29.657 29.700 0.112 0.000 0.751 405 E HN 0.787 nan 8.360 nan 0.000 0.491 406 D N -0.944 119.594 120.400 0.231 0.000 2.491 406 D HA 0.110 4.755 4.640 0.009 0.000 0.228 406 D C 1.146 177.577 176.300 0.219 0.000 1.183 406 D CA 0.365 54.511 54.000 0.242 0.000 0.827 406 D CB 0.535 41.531 40.800 0.327 0.000 0.989 406 D HN 0.196 nan 8.370 nan 0.000 0.494 407 G N 0.319 109.223 108.800 0.173 0.000 2.225 407 G HA2 -0.296 3.669 3.960 0.009 0.000 0.254 407 G HA3 -0.296 3.669 3.960 0.009 0.000 0.254 407 G C 0.034 174.972 174.900 0.064 0.000 0.988 407 G CA -0.303 44.846 45.100 0.082 0.000 0.625 407 G HN 0.325 nan 8.290 nan 0.000 0.527 408 F N 0.646 120.637 119.950 0.069 0.000 2.543 408 F HA 0.475 5.007 4.527 0.008 0.000 0.375 408 F C 0.677 176.444 175.800 -0.055 0.000 1.075 408 F CA -0.236 57.746 58.000 -0.030 0.000 1.225 408 F CB 0.357 39.251 39.000 -0.178 0.000 1.099 408 F HN 0.199 nan 8.300 nan 0.000 0.561 409 Y N 5.800 126.015 120.300 -0.142 0.000 2.367 409 Y HA 0.332 4.886 4.550 0.008 0.000 0.342 409 Y C 0.106 175.848 175.900 -0.265 0.000 0.979 409 Y CA -1.557 56.296 58.100 -0.413 0.000 1.161 409 Y CB 0.365 38.497 38.460 -0.547 0.000 1.155 409 Y HN 0.501 nan 8.280 nan 0.000 0.503 410 R N 3.402 123.455 120.500 -0.745 0.000 2.248 410 R HA 0.132 4.477 4.340 0.009 0.000 0.328 410 R C 0.330 176.075 176.300 -0.925 0.000 1.067 410 R CA 0.415 56.144 56.100 -0.619 0.000 0.924 410 R CB 0.064 30.143 30.300 -0.369 0.000 1.013 410 R HN 0.842 nan 8.270 nan 0.000 0.454 411 T N -0.462 113.744 114.554 -0.579 0.000 3.148 411 T HA 0.101 4.456 4.350 0.009 0.000 0.253 411 T C 1.449 176.078 174.700 -0.118 0.000 1.134 411 T CA 0.248 62.139 62.100 -0.350 0.000 1.051 411 T CB -0.096 68.748 68.868 -0.038 0.000 0.959 411 T HN 0.842 nan 8.240 nan 0.000 0.525 412 G N 1.403 110.130 108.800 -0.121 0.000 2.238 412 G HA2 -0.290 3.675 3.960 0.009 0.000 0.270 412 G HA3 -0.290 3.675 3.960 0.009 0.000 0.270 412 G C -0.297 174.634 174.900 0.052 0.000 0.977 412 G CA 0.464 45.559 45.100 -0.009 0.000 0.639 412 G HN 0.676 nan 8.290 nan 0.000 0.544 413 D N -0.234 120.203 120.400 0.061 0.000 2.283 413 D HA 0.618 5.263 4.640 0.009 0.000 0.248 413 D C 0.509 176.823 176.300 0.023 0.000 1.072 413 D CA -0.264 53.766 54.000 0.051 0.000 0.929 413 D CB 1.411 42.266 40.800 0.090 0.000 1.182 413 D HN 0.232 nan 8.370 nan 0.000 0.433 414 I N 1.951 122.500 120.570 -0.035 0.000 2.362 414 I HA 0.385 4.560 4.170 0.009 0.000 0.289 414 I C -0.277 175.790 176.117 -0.082 0.000 0.994 414 I CA -0.684 60.569 61.300 -0.079 0.000 1.158 414 I CB 1.023 38.955 38.000 -0.113 0.000 1.315 414 I HN 0.230 nan 8.210 nan 0.000 0.451 415 V N 3.997 123.876 119.914 -0.059 0.000 3.165 415 V HA 0.749 4.874 4.120 0.009 0.000 0.309 415 V C -1.130 174.954 176.094 -0.016 0.000 1.267 415 V CA -1.040 61.233 62.300 -0.044 0.000 1.067 415 V CB 2.305 34.120 31.823 -0.013 0.000 1.082 415 V HN 0.881 nan 8.190 nan 0.000 0.451 416 R N 1.134 121.637 120.500 0.004 0.000 2.515 416 R HA 0.717 5.062 4.340 0.009 0.000 0.291 416 R C -1.659 174.669 176.300 0.047 0.000 1.046 416 R CA -0.811 55.302 56.100 0.022 0.000 0.914 416 R CB 1.592 31.900 30.300 0.013 0.000 1.191 416 R HN 0.791 nan 8.270 nan 0.000 0.435 417 L N 2.752 124.011 121.223 0.060 0.000 2.397 417 L HA 0.300 4.645 4.340 0.009 0.000 0.271 417 L C 0.753 177.673 176.870 0.083 0.000 1.148 417 L CA -0.242 54.647 54.840 0.081 0.000 0.825 417 L CB 1.424 43.531 42.059 0.080 0.000 1.117 417 L HN 0.767 nan 8.230 nan 0.000 0.456 418 T N 0.665 115.285 114.554 0.111 0.000 2.884 418 T HA 0.247 4.602 4.350 0.009 0.000 0.277 418 T C 1.275 176.039 174.700 0.105 0.000 0.976 418 T CA -0.577 61.583 62.100 0.100 0.000 0.956 418 T CB 1.136 70.069 68.868 0.108 0.000 1.113 418 T HN 0.556 nan 8.240 nan 0.000 0.554 419 R N 1.288 121.834 120.500 0.077 0.000 2.162 419 R HA -0.091 4.254 4.340 0.009 0.000 0.245 419 R C 1.587 177.949 176.300 0.103 0.000 1.129 419 R CA 2.230 58.371 56.100 0.069 0.000 0.940 419 R CB -0.842 29.481 30.300 0.038 0.000 0.875 419 R HN 0.631 nan 8.270 nan 0.000 0.437 420 D N -1.132 119.356 120.400 0.147 0.000 2.319 420 D HA 0.148 4.793 4.640 0.009 0.000 0.230 420 D C 0.956 177.456 176.300 0.333 0.000 1.094 420 D CA 0.912 55.059 54.000 0.245 0.000 0.856 420 D CB 0.504 41.464 40.800 0.266 0.000 0.915 420 D HN 0.498 nan 8.370 nan 0.000 0.517 421 G N 0.744 109.687 108.800 0.239 0.000 2.299 421 G HA2 -0.306 3.659 3.960 0.009 0.000 0.237 421 G HA3 -0.306 3.659 3.960 0.009 0.000 0.237 421 G C 0.212 175.205 174.900 0.155 0.000 1.027 421 G CA -0.385 44.810 45.100 0.158 0.000 0.619 421 G HN 0.280 nan 8.290 nan 0.000 0.513 422 Y N 1.355 121.697 120.300 0.071 0.000 2.904 422 Y HA 0.308 4.866 4.550 0.013 0.000 0.336 422 Y C 1.587 177.535 175.900 0.080 0.000 1.263 422 Y CA 0.360 58.508 58.100 0.079 0.000 1.547 422 Y CB 0.203 38.703 38.460 0.066 0.000 1.272 422 Y HN 0.245 nan 8.280 nan 0.000 0.596 423 I N 3.939 124.618 120.570 0.182 0.000 2.353 423 I HA 0.211 4.386 4.170 0.009 0.000 0.293 423 I C -0.684 175.498 176.117 0.109 0.000 0.992 423 I CA -0.756 60.638 61.300 0.156 0.000 1.268 423 I CB 1.013 39.152 38.000 0.231 0.000 1.387 423 I HN 0.197 nan 8.210 nan 0.000 0.478 424 V N 7.645 127.590 119.914 0.052 0.000 2.275 424 V HA 0.195 4.320 4.120 0.009 0.000 0.272 424 V C 0.292 176.342 176.094 -0.073 0.000 1.028 424 V CA -0.642 61.658 62.300 0.001 0.000 0.810 424 V CB 1.180 33.012 31.823 0.014 0.000 1.043 424 V HN 0.407 nan 8.190 nan 0.000 0.453 425 V N 4.120 123.926 119.914 -0.179 0.000 2.811 425 V HA 0.101 4.226 4.120 0.009 0.000 0.302 425 V C 1.334 177.331 176.094 -0.161 0.000 1.063 425 V CA 0.360 62.496 62.300 -0.274 0.000 1.088 425 V CB 1.462 32.952 31.823 -0.555 0.000 0.982 425 V HN 1.026 nan 8.190 nan 0.000 0.485 426 E N 2.216 122.335 120.200 -0.134 0.000 2.206 426 E HA 0.394 4.749 4.350 0.009 0.000 0.195 426 E C 0.753 177.304 176.600 -0.081 0.000 0.935 426 E CA 0.890 57.241 56.400 -0.082 0.000 0.875 426 E CB 0.902 30.566 29.700 -0.061 0.000 0.841 426 E HN 0.969 nan 8.360 nan 0.000 0.477 427 G N 0.060 108.799 108.800 -0.103 0.000 2.362 427 G HA2 0.066 4.031 3.960 0.009 0.000 0.288 427 G HA3 0.066 4.031 3.960 0.009 0.000 0.288 427 G C -1.501 173.364 174.900 -0.058 0.000 1.305 427 G CA -0.899 44.153 45.100 -0.080 0.000 0.910 427 G HN 0.060 nan 8.290 nan 0.000 0.518 428 R N 0.472 120.956 120.500 -0.027 0.000 2.347 428 R HA 0.494 4.839 4.340 0.009 0.000 0.304 428 R C 1.619 177.924 176.300 0.008 0.000 1.072 428 R CA 0.251 56.352 56.100 0.003 0.000 0.980 428 R CB 1.361 31.672 30.300 0.018 0.000 0.986 428 R HN 0.848 nan 8.270 nan 0.000 0.448 429 A N 4.210 127.046 122.820 0.026 0.000 1.940 429 A HA -0.262 4.063 4.320 0.009 0.000 0.221 429 A C 1.517 179.121 177.584 0.033 0.000 1.190 429 A CA 1.642 53.703 52.037 0.040 0.000 0.647 429 A CB -0.245 18.823 19.000 0.112 0.000 0.821 429 A HN 0.709 nan 8.150 nan 0.000 0.457 430 K N -0.703 119.716 120.400 0.031 0.000 2.555 430 K HA -0.033 4.292 4.320 0.009 0.000 0.193 430 K C 0.181 176.788 176.600 0.012 0.000 1.032 430 K CA 0.787 57.087 56.287 0.022 0.000 1.004 430 K CB 0.022 32.536 32.500 0.024 0.000 0.804 430 K HN 0.377 nan 8.250 nan 0.000 0.496 431 D N 0.489 120.893 120.400 0.007 0.000 2.369 431 D HA -0.018 4.627 4.640 0.009 0.000 0.211 431 D C 0.133 176.433 176.300 0.001 0.000 1.077 431 D CA 0.262 54.260 54.000 -0.003 0.000 0.842 431 D CB 0.356 41.149 40.800 -0.011 0.000 0.947 431 D HN 0.145 nan 8.370 nan 0.000 0.509 432 Q N 0.631 120.435 119.800 0.007 0.000 2.352 432 Q HA 0.247 4.592 4.340 0.009 0.000 0.260 432 Q C -0.217 175.794 176.000 0.018 0.000 0.976 432 Q CA 0.056 55.866 55.803 0.011 0.000 0.881 432 Q CB 0.930 29.673 28.738 0.009 0.000 1.235 432 Q HN 0.099 nan 8.270 nan 0.000 0.419 433 I N 3.864 124.450 120.570 0.028 0.000 2.307 433 I HA 0.126 4.301 4.170 0.009 0.000 0.287 433 I C -0.226 175.915 176.117 0.039 0.000 1.054 433 I CA -0.606 60.714 61.300 0.034 0.000 1.218 433 I CB 0.657 38.682 38.000 0.041 0.000 1.398 433 I HN 0.523 nan 8.210 nan 0.000 0.475 434 N N 7.524 126.240 118.700 0.026 0.000 2.555 434 N HA 0.083 4.828 4.740 0.009 0.000 0.244 434 N C -0.396 175.126 175.510 0.021 0.000 1.114 434 N CA -0.149 52.912 53.050 0.017 0.000 0.963 434 N CB 0.388 38.881 38.487 0.010 0.000 1.276 434 N HN 0.500 nan 8.380 nan 0.000 0.510 435 R N 2.409 122.927 120.500 0.030 0.000 2.295 435 R HA 0.412 4.757 4.340 0.009 0.000 0.324 435 R C 0.429 176.739 176.300 0.017 0.000 0.968 435 R CA -0.085 56.038 56.100 0.039 0.000 0.837 435 R CB 0.394 30.739 30.300 0.075 0.000 1.133 435 R HN 0.631 nan 8.270 nan 0.000 0.450 436 G N 2.823 111.635 108.800 0.019 0.000 2.361 436 G HA2 -0.295 3.670 3.960 0.009 0.000 0.294 436 G HA3 -0.295 3.670 3.960 0.009 0.000 0.294 436 G C 0.687 175.571 174.900 -0.027 0.000 1.004 436 G CA 0.739 45.842 45.100 0.006 0.000 0.870 436 G HN 1.405 nan 8.290 nan 0.000 0.510 437 G N -1.583 107.200 108.800 -0.028 0.000 2.324 437 G HA2 -0.006 3.959 3.960 0.009 0.000 0.292 437 G HA3 -0.006 3.959 3.960 0.009 0.000 0.292 437 G C -0.242 174.600 174.900 -0.097 0.000 1.079 437 G CA 0.686 45.759 45.100 -0.046 0.000 1.026 437 G HN 1.104 nan 8.290 nan 0.000 0.506 438 E N -0.613 119.522 120.200 -0.108 0.000 2.335 438 E HA 0.245 4.601 4.350 0.009 0.000 0.280 438 E C -0.292 176.254 176.600 -0.091 0.000 0.918 438 E CA -0.952 55.321 56.400 -0.212 0.000 0.765 438 E CB 1.774 31.205 29.700 -0.448 0.000 1.218 438 E HN 0.389 nan 8.360 nan 0.000 0.425 439 K N 1.983 122.344 120.400 -0.066 0.000 2.297 439 K HA 0.334 4.659 4.320 0.009 0.000 0.286 439 K C -0.960 175.730 176.600 0.150 0.000 1.053 439 K CA -0.241 56.064 56.287 0.029 0.000 0.940 439 K CB 0.665 33.175 32.500 0.016 0.000 1.019 439 K HN 0.156 nan 8.250 nan 0.000 0.475 440 V N 3.997 123.992 119.914 0.135 0.000 2.349 440 V HA 0.316 4.441 4.120 0.009 0.000 0.284 440 V C -0.264 175.873 176.094 0.072 0.000 1.014 440 V CA -0.989 61.404 62.300 0.155 0.000 0.826 440 V CB 1.148 33.057 31.823 0.144 0.000 1.009 440 V HN 0.920 nan 8.190 nan 0.000 0.431 441 A N 4.019 126.874 122.820 0.058 0.000 2.410 441 A HA 0.644 4.969 4.320 0.009 0.000 0.292 441 A C 1.502 179.099 177.584 0.020 0.000 1.232 441 A CA 0.435 52.487 52.037 0.026 0.000 0.893 441 A CB 0.433 19.445 19.000 0.019 0.000 1.131 441 A HN 1.258 nan 8.150 nan 0.000 0.530 442 A N 2.163 124.992 122.820 0.014 0.000 1.859 442 A HA -0.222 4.103 4.320 0.009 0.000 0.218 442 A C 2.057 179.651 177.584 0.018 0.000 1.209 442 A CA 1.878 53.922 52.037 0.012 0.000 0.639 442 A CB -0.626 18.375 19.000 0.002 0.000 0.835 442 A HN 0.853 nan 8.150 nan 0.000 0.450 443 E N 0.004 120.210 120.200 0.010 0.000 2.136 443 E HA -0.327 4.028 4.350 0.009 0.000 0.208 443 E C 1.981 178.604 176.600 0.039 0.000 1.035 443 E CA 2.181 58.591 56.400 0.016 0.000 0.838 443 E CB -0.429 29.268 29.700 -0.004 0.000 0.748 443 E HN 0.771 nan 8.360 nan 0.000 0.459 444 E N -0.228 119.997 120.200 0.043 0.000 2.065 444 E HA -0.203 4.152 4.350 0.009 0.000 0.201 444 E C 2.194 178.907 176.600 0.187 0.000 1.016 444 E CA 2.159 58.611 56.400 0.087 0.000 0.818 444 E CB -0.025 29.715 29.700 0.067 0.000 0.749 444 E HN 0.204 nan 8.360 nan 0.000 0.453 445 V N 1.226 121.204 119.914 0.108 0.000 2.515 445 V HA -0.214 3.911 4.120 0.009 0.000 0.250 445 V C 2.099 178.274 176.094 0.135 0.000 1.058 445 V CA 2.060 64.412 62.300 0.086 0.000 1.064 445 V CB -0.563 31.256 31.823 -0.005 0.000 0.675 445 V HN 0.289 nan 8.190 nan 0.000 0.461 446 E N 0.612 120.873 120.200 0.102 0.000 2.028 446 E HA -0.258 4.097 4.350 0.009 0.000 0.191 446 E C 2.119 178.791 176.600 0.120 0.000 0.988 446 E CA 1.473 57.932 56.400 0.097 0.000 0.799 446 E CB -0.347 29.392 29.700 0.066 0.000 0.755 446 E HN 0.627 nan 8.360 nan 0.000 0.447 447 N N 0.523 119.279 118.700 0.093 0.000 2.132 447 N HA -0.229 4.516 4.740 0.009 0.000 0.191 447 N C 1.721 177.269 175.510 0.064 0.000 1.015 447 N CA 1.488 54.562 53.050 0.040 0.000 0.864 447 N CB -0.030 38.440 38.487 -0.029 0.000 1.006 447 N HN 0.272 nan 8.380 nan 0.000 0.430 448 H N 0.058 119.175 119.070 0.077 0.000 2.270 448 H HA -0.054 4.508 4.556 0.010 0.000 0.299 448 H C 2.070 177.543 175.328 0.242 0.000 1.077 448 H CA 1.641 57.776 56.048 0.145 0.000 1.294 448 H CB -0.419 29.418 29.762 0.125 0.000 1.371 448 H HN 0.241 nan 8.280 nan 0.000 0.491 449 L N 0.825 122.253 121.223 0.342 0.000 2.137 449 L HA -0.229 4.117 4.340 0.009 0.000 0.213 449 L C 2.659 179.620 176.870 0.151 0.000 1.085 449 L CA 0.758 55.735 54.840 0.228 0.000 0.760 449 L CB -0.524 41.620 42.059 0.141 0.000 0.893 449 L HN 0.231 nan 8.230 nan 0.000 0.434 450 L N -0.277 121.025 121.223 0.132 0.000 2.191 450 L HA -0.158 4.187 4.340 0.009 0.000 0.212 450 L C 2.580 179.506 176.870 0.093 0.000 1.103 450 L CA 0.828 55.722 54.840 0.090 0.000 0.769 450 L CB -0.601 41.491 42.059 0.055 0.000 0.908 450 L HN 0.259 nan 8.230 nan 0.000 0.438 451 A N -1.946 120.955 122.820 0.134 0.000 2.235 451 A HA -0.112 4.213 4.320 0.009 0.000 0.208 451 A C 0.886 178.518 177.584 0.081 0.000 1.172 451 A CA 0.210 52.334 52.037 0.144 0.000 0.786 451 A CB -0.685 18.451 19.000 0.227 0.000 0.804 451 A HN 0.318 nan 8.150 nan 0.000 0.479 452 H N 0.187 119.166 119.070 -0.151 0.000 2.562 452 H HA 0.257 4.819 4.556 0.009 0.000 0.314 452 H C -2.025 173.202 175.328 -0.167 0.000 1.079 452 H CA -2.014 53.786 56.048 -0.413 0.000 1.349 452 H CB 1.458 30.822 29.762 -0.664 0.000 1.432 452 H HN -0.006 nan 8.280 nan 0.000 0.479 453 P HA -0.153 nan 4.420 nan 0.000 0.218 453 P C 0.481 177.865 177.300 0.140 0.000 1.146 453 P CA 1.854 64.944 63.100 -0.016 0.000 0.820 453 P CB 0.277 31.905 31.700 -0.121 0.000 0.778 454 A N -1.854 121.199 122.820 0.389 0.000 2.423 454 A HA 0.248 4.573 4.320 0.009 0.000 0.246 454 A C 0.426 178.087 177.584 0.130 0.000 1.278 454 A CA 0.063 52.222 52.037 0.203 0.000 0.903 454 A CB 0.073 19.161 19.000 0.147 0.000 0.997 454 A HN 0.001 nan 8.150 nan 0.000 0.510 455 V N 0.403 120.406 119.914 0.147 0.000 2.417 455 V HA 0.192 4.317 4.120 0.009 0.000 0.291 455 V C 1.183 177.369 176.094 0.153 0.000 1.024 455 V CA -0.451 61.922 62.300 0.122 0.000 0.861 455 V CB 1.239 33.106 31.823 0.072 0.000 0.985 455 V HN 0.693 nan 8.190 nan 0.000 0.436 456 H N 3.231 122.343 119.070 0.070 0.000 2.418 456 H HA 0.159 4.720 4.556 0.009 0.000 0.300 456 H C -0.030 175.339 175.328 0.068 0.000 1.041 456 H CA 0.988 57.069 56.048 0.055 0.000 1.364 456 H CB 0.970 30.744 29.762 0.018 0.000 1.439 456 H HN 0.699 nan 8.280 nan 0.000 0.540 457 D N -0.691 119.612 120.400 -0.162 0.000 2.671 457 D HA 0.559 5.204 4.640 0.009 0.000 0.273 457 D C -1.764 174.651 176.300 0.192 0.000 1.264 457 D CA 0.140 54.076 54.000 -0.108 0.000 0.788 457 D CB 1.995 42.613 40.800 -0.303 0.000 1.324 457 D HN 0.416 nan 8.370 nan 0.000 0.424 458 A N 0.044 123.073 122.820 0.349 0.000 2.577 458 A HA 0.824 5.149 4.320 0.009 0.000 0.297 458 A C -1.468 176.218 177.584 0.170 0.000 1.060 458 A CA 0.144 52.402 52.037 0.369 0.000 0.697 458 A CB 1.234 20.341 19.000 0.180 0.000 1.281 458 A HN 0.909 nan 8.150 nan 0.000 0.402 465 D N 0.911 121.295 120.400 -0.027 0.000 2.521 465 D HA 0.011 4.656 4.640 0.009 0.000 0.195 465 D C 0.348 176.589 176.300 -0.097 0.000 1.286 465 D CA -0.218 53.761 54.000 -0.035 0.000 0.854 465 D CB 1.508 42.325 40.800 0.029 0.000 1.723 465 D HN 0.605 nan 8.370 nan 0.000 0.550 466 Q N 2.237 121.889 119.800 -0.247 0.000 2.234 466 Q HA -0.130 4.215 4.340 0.009 0.000 0.206 466 Q C 0.617 176.381 176.000 -0.393 0.000 0.980 466 Q CA 1.394 56.963 55.803 -0.391 0.000 0.869 466 Q CB -0.139 28.231 28.738 -0.614 0.000 0.912 466 Q HN 0.489 nan 8.270 nan 0.000 0.436 467 F N 0.491 120.441 119.950 -0.000 0.000 2.317 467 F HA 0.184 4.716 4.527 0.008 0.000 0.290 467 F C 1.739 177.538 175.800 -0.002 0.000 1.075 467 F CA 0.170 58.169 58.000 -0.001 0.000 1.380 467 F CB 0.335 39.335 39.000 -0.001 0.000 1.093 467 F HN -0.080 nan 8.300 nan 0.000 0.524 468 L N -0.526 120.802 121.223 0.174 0.000 2.667 468 L HA 0.413 4.758 4.340 0.009 0.000 0.232 468 L C 1.819 178.718 176.870 0.048 0.000 1.138 468 L CA 0.549 55.447 54.840 0.097 0.000 0.921 468 L CB -0.348 41.764 42.059 0.088 0.000 1.180 468 L HN 0.425 nan 8.230 nan 0.000 0.487 469 G N 0.810 109.625 108.800 0.026 0.000 3.078 469 G HA2 -0.308 3.657 3.960 0.009 0.000 0.227 469 G HA3 -0.308 3.657 3.960 0.009 0.000 0.227 469 G C 0.316 175.218 174.900 0.004 0.000 1.306 469 G CA 0.311 45.413 45.100 0.003 0.000 0.841 469 G HN 0.448 nan 8.290 nan 0.000 0.530 470 E N -0.473 119.737 120.200 0.018 0.000 2.356 470 E HA 0.718 5.074 4.350 0.009 0.000 0.275 470 E C -0.490 176.128 176.600 0.031 0.000 0.904 470 E CA -0.941 55.471 56.400 0.019 0.000 0.757 470 E CB 2.155 31.866 29.700 0.019 0.000 1.232 470 E HN 0.248 nan 8.360 nan 0.000 0.442 471 R N 0.058 120.575 120.500 0.028 0.000 2.939 471 R HA 0.535 4.880 4.340 0.009 0.000 0.254 471 R C -1.155 175.159 176.300 0.024 0.000 1.123 471 R CA -0.619 55.499 56.100 0.031 0.000 1.020 471 R CB 1.754 32.070 30.300 0.027 0.000 1.206 471 R HN 0.522 nan 8.270 nan 0.000 0.491 472 S N -0.681 115.029 115.700 0.018 0.000 2.449 472 S HA 0.492 4.967 4.470 0.009 0.000 0.310 472 S C -0.805 173.784 174.600 -0.019 0.000 1.096 472 S CA -0.743 57.462 58.200 0.009 0.000 1.095 472 S CB 1.128 64.336 63.200 0.013 0.000 1.007 472 S HN 0.568 nan 8.310 nan 0.000 0.474 473 C N 4.689 123.976 119.300 -0.021 0.000 2.344 473 C HA 0.721 5.186 4.460 0.009 0.000 0.326 473 C C -0.075 174.870 174.990 -0.074 0.000 1.201 473 C CA -0.379 58.587 59.018 -0.086 0.000 1.410 473 C CB -0.075 27.600 27.740 -0.108 0.000 2.070 473 C HN 0.947 nan 8.230 nan 0.000 0.445 474 V N 7.233 127.065 119.914 -0.137 0.000 2.481 474 V HA 0.626 4.751 4.120 0.009 0.000 0.286 474 V C -0.830 175.149 176.094 -0.193 0.000 1.042 474 V CA -0.144 62.108 62.300 -0.080 0.000 0.928 474 V CB 1.295 33.073 31.823 -0.075 0.000 0.986 474 V HN 0.762 nan 8.190 nan 0.000 0.462 475 F N 6.965 126.818 119.950 -0.162 0.000 2.420 475 F HA 0.617 5.149 4.527 0.008 0.000 0.342 475 F C 0.234 176.069 175.800 0.059 0.000 1.113 475 F CA -0.690 57.250 58.000 -0.101 0.000 1.059 475 F CB 1.455 40.357 39.000 -0.163 0.000 1.128 475 F HN 0.210 nan 8.300 nan 0.000 0.475 476 I N 5.239 125.885 120.570 0.127 0.000 2.436 476 I HA 0.342 4.517 4.170 0.009 0.000 0.289 476 I C -0.305 175.979 176.117 0.279 0.000 1.010 476 I CA -0.674 60.716 61.300 0.150 0.000 1.098 476 I CB 1.793 39.688 38.000 -0.174 0.000 1.266 476 I HN 0.475 nan 8.210 nan 0.000 0.434 477 I N 7.628 128.325 120.570 0.213 0.000 2.291 477 I HA 0.236 4.411 4.170 0.009 0.000 0.290 477 I C -2.169 174.068 176.117 0.200 0.000 1.050 477 I CA -1.744 59.630 61.300 0.123 0.000 1.245 477 I CB 1.164 39.101 38.000 -0.105 0.000 1.405 477 I HN 0.161 nan 8.210 nan 0.000 0.478 478 P HA -0.044 nan 4.420 nan 0.000 0.262 478 P C -0.051 177.308 177.300 0.097 0.000 1.182 478 P CA -0.142 63.044 63.100 0.145 0.000 0.761 478 P CB 0.401 32.135 31.700 0.056 0.000 0.795 479 R N 2.774 123.336 120.500 0.103 0.000 3.732 479 R HA 0.052 4.397 4.340 0.009 0.000 0.258 479 R C -0.047 176.267 176.300 0.022 0.000 1.661 479 R CA 0.433 56.580 56.100 0.079 0.000 1.424 479 R CB -0.691 29.681 30.300 0.120 0.000 1.308 479 R HN 0.579 nan 8.270 nan 0.000 0.634 480 D N -1.174 119.225 120.400 -0.003 0.000 3.361 480 D HA -0.196 4.449 4.640 0.009 0.000 0.238 480 D C -1.370 174.908 176.300 -0.036 0.000 0.546 480 D CA -0.050 53.937 54.000 -0.022 0.000 1.643 480 D CB -0.608 40.184 40.800 -0.013 0.000 1.264 480 D HN 0.145 nan 8.370 nan 0.000 0.672 481 E N 1.042 121.217 120.200 -0.043 0.000 2.046 481 E HA 0.662 5.017 4.350 0.009 0.000 0.279 481 E C -0.696 175.821 176.600 -0.138 0.000 0.989 481 E CA 0.220 56.573 56.400 -0.079 0.000 0.798 481 E CB 0.889 30.552 29.700 -0.062 0.000 1.086 481 E HN 0.535 nan 8.360 nan 0.000 0.399 482 A N 6.357 129.038 122.820 -0.231 0.000 2.567 482 A HA 0.074 4.399 4.320 0.009 0.000 0.263 482 A C -1.930 175.329 177.584 -0.541 0.000 1.030 482 A CA -0.593 51.134 52.037 -0.517 0.000 0.833 482 A CB -0.704 17.849 19.000 -0.744 0.000 0.924 482 A HN 0.497 nan 8.150 nan 0.000 0.518 483 P HA 0.152 nan 4.420 nan 0.000 0.280 483 P C -0.109 177.044 177.300 -0.245 0.000 1.278 483 P CA -0.232 62.734 63.100 -0.224 0.000 0.787 483 P CB 0.433 32.037 31.700 -0.160 0.000 1.163 484 K N 0.088 120.454 120.400 -0.057 0.000 2.156 484 K HA 0.375 4.700 4.320 0.009 0.000 0.271 484 K C 1.058 177.746 176.600 0.145 0.000 0.995 484 K CA -0.352 55.946 56.287 0.020 0.000 0.890 484 K CB 1.266 33.774 32.500 0.014 0.000 1.073 484 K HN 0.388 nan 8.250 nan 0.000 0.454 485 A N 2.954 125.917 122.820 0.237 0.000 1.958 485 A HA -0.253 4.072 4.320 0.009 0.000 0.221 485 A C 2.028 179.666 177.584 0.090 0.000 1.178 485 A CA 2.540 54.684 52.037 0.177 0.000 0.642 485 A CB -0.464 18.613 19.000 0.128 0.000 0.816 485 A HN 0.786 nan 8.150 nan 0.000 0.453 486 A N -0.697 122.170 122.820 0.077 0.000 1.933 486 A HA -0.167 4.158 4.320 0.009 0.000 0.218 486 A C 2.043 179.672 177.584 0.076 0.000 1.175 486 A CA 1.748 53.822 52.037 0.060 0.000 0.628 486 A CB -0.496 18.533 19.000 0.048 0.000 0.814 486 A HN 0.693 nan 8.150 nan 0.000 0.444 487 E N -0.187 120.062 120.200 0.083 0.000 2.077 487 E HA -0.150 4.206 4.350 0.009 0.000 0.193 487 E C 1.935 178.624 176.600 0.148 0.000 0.989 487 E CA 0.975 57.441 56.400 0.109 0.000 0.800 487 E CB -0.171 29.582 29.700 0.089 0.000 0.746 487 E HN 0.637 nan 8.360 nan 0.000 0.452 488 L N 0.546 121.822 121.223 0.088 0.000 2.027 488 L HA -0.179 4.166 4.340 0.009 0.000 0.206 488 L C 2.637 179.616 176.870 0.181 0.000 1.074 488 L CA 1.335 56.225 54.840 0.083 0.000 0.745 488 L CB -0.300 41.755 42.059 -0.006 0.000 0.898 488 L HN 0.062 nan 8.230 nan 0.000 0.433 489 K N 0.048 120.512 120.400 0.107 0.000 2.032 489 K HA -0.187 4.138 4.320 0.009 0.000 0.209 489 K C 2.193 178.851 176.600 0.097 0.000 1.048 489 K CA 1.484 57.819 56.287 0.080 0.000 0.927 489 K CB -0.344 32.181 32.500 0.041 0.000 0.712 489 K HN 0.288 nan 8.250 nan 0.000 0.441 490 A N 1.192 124.081 122.820 0.115 0.000 1.940 490 A HA -0.202 4.123 4.320 0.009 0.000 0.219 490 A C 2.001 179.667 177.584 0.137 0.000 1.176 490 A CA 1.306 53.405 52.037 0.104 0.000 0.631 490 A CB -0.708 18.356 19.000 0.107 0.000 0.814 490 A HN 0.371 nan 8.150 nan 0.000 0.446 491 F N 0.583 120.573 119.950 0.067 0.000 2.075 491 F HA -0.164 4.368 4.527 0.008 0.000 0.297 491 F C 1.946 177.776 175.800 0.051 0.000 1.113 491 F CA 1.906 59.961 58.000 0.092 0.000 1.218 491 F CB -0.374 38.746 39.000 0.199 0.000 0.984 491 F HN 0.148 nan 8.300 nan 0.000 0.472 492 L N -0.094 121.207 121.223 0.131 0.000 2.042 492 L HA -0.246 4.100 4.340 0.009 0.000 0.210 492 L C 2.743 179.524 176.870 -0.148 0.000 1.076 492 L CA 1.611 56.416 54.840 -0.058 0.000 0.749 492 L CB -0.706 41.346 42.059 -0.011 0.000 0.893 492 L HN 0.100 nan 8.230 nan 0.000 0.432 493 R N -0.344 120.110 120.500 -0.077 0.000 2.081 493 R HA -0.191 4.154 4.340 0.009 0.000 0.235 493 R C 2.392 178.633 176.300 -0.098 0.000 1.131 493 R CA 1.329 57.383 56.100 -0.077 0.000 0.960 493 R CB -0.147 30.133 30.300 -0.032 0.000 0.856 493 R HN 0.242 nan 8.270 nan 0.000 0.436 494 E N 1.014 121.146 120.200 -0.113 0.000 2.110 494 E HA -0.182 4.174 4.350 0.009 0.000 0.193 494 E C 1.612 178.111 176.600 -0.168 0.000 0.988 494 E CA 1.312 57.636 56.400 -0.126 0.000 0.804 494 E CB 0.052 29.675 29.700 -0.129 0.000 0.745 494 E HN 0.311 nan 8.360 nan 0.000 0.458 495 R N -0.905 119.444 120.500 -0.252 0.000 2.328 495 R HA -0.002 4.343 4.340 0.009 0.000 0.207 495 R C 1.421 177.653 176.300 -0.114 0.000 1.056 495 R CA 0.660 56.636 56.100 -0.207 0.000 1.016 495 R CB -0.048 30.108 30.300 -0.240 0.000 0.872 495 R HN 0.284 nan 8.270 nan 0.000 0.471 496 G N 0.633 109.361 108.800 -0.120 0.000 2.141 496 G HA2 -0.227 3.738 3.960 0.009 0.000 0.231 496 G HA3 -0.227 3.738 3.960 0.009 0.000 0.231 496 G C 0.045 174.877 174.900 -0.114 0.000 0.984 496 G CA -0.511 44.536 45.100 -0.089 0.000 0.660 496 G HN 0.186 nan 8.290 nan 0.000 0.525 497 L N 1.244 122.355 121.223 -0.187 0.000 2.490 497 L HA 0.464 4.809 4.340 0.009 0.000 0.274 497 L C 1.388 178.132 176.870 -0.210 0.000 1.201 497 L CA 0.916 55.603 54.840 -0.255 0.000 0.869 497 L CB 0.488 42.324 42.059 -0.372 0.000 1.123 497 L HN 0.618 nan 8.230 nan 0.000 0.484 498 A N 4.420 127.090 122.820 -0.251 0.000 2.548 498 A HA 0.278 4.603 4.320 0.009 0.000 0.247 498 A C 1.427 178.842 177.584 -0.281 0.000 1.067 498 A CA 0.492 52.372 52.037 -0.262 0.000 0.757 498 A CB 0.314 19.070 19.000 -0.407 0.000 0.996 498 A HN 1.063 nan 8.150 nan 0.000 0.504 499 A N 2.988 125.740 122.820 -0.114 0.000 1.909 499 A HA -0.256 4.069 4.320 0.009 0.000 0.221 499 A C 1.766 179.326 177.584 -0.041 0.000 1.223 499 A CA 2.339 54.346 52.037 -0.050 0.000 0.658 499 A CB -1.313 17.701 19.000 0.023 0.000 0.831 499 A HN 1.853 nan 8.150 nan 0.000 0.462 500 Y N -0.832 119.456 120.300 -0.020 0.000 2.680 500 Y HA 0.199 4.754 4.550 0.009 0.000 0.303 500 Y C 1.413 177.302 175.900 -0.018 0.000 1.166 500 Y CA 1.081 59.172 58.100 -0.015 0.000 1.344 500 Y CB -0.308 38.146 38.460 -0.010 0.000 1.002 500 Y HN 0.286 nan 8.280 nan 0.000 0.537 501 K N 0.539 120.682 120.400 -0.429 0.000 2.355 501 K HA 0.296 4.621 4.320 0.009 0.000 0.198 501 K C 0.044 176.543 176.600 -0.168 0.000 1.039 501 K CA -0.122 55.966 56.287 -0.333 0.000 1.075 501 K CB 0.608 32.825 32.500 -0.473 0.000 0.870 501 K HN 0.257 nan 8.250 nan 0.000 0.540 502 I N 3.670 124.158 120.570 -0.135 0.000 2.588 502 I HA 0.060 4.236 4.170 0.009 0.000 0.283 502 I C -2.256 173.835 176.117 -0.044 0.000 1.119 502 I CA -2.224 59.026 61.300 -0.083 0.000 1.419 502 I CB 0.284 38.246 38.000 -0.065 0.000 1.394 502 I HN -0.226 nan 8.210 nan 0.000 0.562 503 P HA 0.009 nan 4.420 nan 0.000 0.267 503 P C -0.104 177.177 177.300 -0.032 0.000 1.205 503 P CA 0.021 63.098 63.100 -0.037 0.000 0.765 503 P CB 0.553 32.219 31.700 -0.056 0.000 0.828 504 D N 1.910 122.296 120.400 -0.023 0.000 2.183 504 D HA -0.071 4.574 4.640 0.009 0.000 0.203 504 D C 0.788 177.068 176.300 -0.035 0.000 0.969 504 D CA 1.361 55.352 54.000 -0.015 0.000 0.842 504 D CB 0.402 41.203 40.800 0.001 0.000 0.957 504 D HN 0.349 nan 8.370 nan 0.000 0.484 505 R N -0.025 120.436 120.500 -0.065 0.000 2.673 505 R HA 0.451 4.796 4.340 0.009 0.000 0.281 505 R C -1.801 174.395 176.300 -0.173 0.000 0.991 505 R CA -0.505 55.534 56.100 -0.103 0.000 0.896 505 R CB 2.076 32.310 30.300 -0.109 0.000 1.201 505 R HN -0.286 nan 8.270 nan 0.000 0.457 506 V N 3.609 123.402 119.914 -0.203 0.000 2.448 506 V HA 0.421 4.546 4.120 0.009 0.000 0.295 506 V C -0.715 175.119 176.094 -0.433 0.000 1.025 506 V CA -0.621 61.474 62.300 -0.341 0.000 0.859 506 V CB 1.740 33.373 31.823 -0.317 0.000 0.988 506 V HN 0.723 nan 8.190 nan 0.000 0.431 507 E N 4.013 123.844 120.200 -0.614 0.000 2.216 507 E HA 0.429 4.784 4.350 0.009 0.000 0.260 507 E C -1.223 175.115 176.600 -0.438 0.000 0.880 507 E CA -0.343 55.739 56.400 -0.529 0.000 0.765 507 E CB 1.965 31.183 29.700 -0.802 0.000 1.174 507 E HN 0.459 nan 8.360 nan 0.000 0.417 508 F N 1.984 121.917 119.950 -0.028 0.000 2.384 508 F HA 0.341 4.872 4.527 0.008 0.000 0.338 508 F C 0.917 176.789 175.800 0.120 0.000 1.103 508 F CA -0.451 57.585 58.000 0.059 0.000 1.157 508 F CB 1.009 40.024 39.000 0.025 0.000 1.167 508 F HN 0.141 nan 8.300 nan 0.000 0.529 509 V N 0.061 120.185 119.914 0.349 0.000 3.202 509 V HA 0.481 4.606 4.120 0.009 0.000 0.306 509 V C -0.037 176.165 176.094 0.179 0.000 1.283 509 V CA -0.798 61.667 62.300 0.275 0.000 1.065 509 V CB 1.862 33.908 31.823 0.372 0.000 1.079 509 V HN 0.791 nan 8.190 nan 0.000 0.448 510 E N 1.039 121.304 120.200 0.109 0.000 2.276 510 E HA 0.269 4.624 4.350 0.009 0.000 0.193 510 E C 0.634 177.214 176.600 -0.033 0.000 0.983 510 E CA 0.959 57.381 56.400 0.036 0.000 0.861 510 E CB 0.400 30.116 29.700 0.027 0.000 0.817 510 E HN 1.177 nan 8.360 nan 0.000 0.485 511 S N -1.357 114.328 115.700 -0.025 0.000 2.596 511 S HA 0.447 4.922 4.470 0.009 0.000 0.270 511 S C -0.857 173.760 174.600 0.028 0.000 1.155 511 S CA -1.047 57.089 58.200 -0.108 0.000 0.827 511 S CB 0.583 63.764 63.200 -0.031 0.000 1.130 511 S HN 0.127 nan 8.310 nan 0.000 0.467 512 F N 1.059 121.027 119.950 0.029 0.000 2.458 512 F HA 0.550 5.082 4.527 0.008 0.000 0.330 512 F C -2.266 173.506 175.800 -0.047 0.000 1.082 512 F CA -2.656 55.323 58.000 -0.035 0.000 0.995 512 F CB 1.561 40.529 39.000 -0.052 0.000 1.170 512 F HN 0.328 nan 8.300 nan 0.000 0.478 513 P HA 0.077 nan 4.420 nan 0.000 0.266 513 P C -1.173 176.151 177.300 0.040 0.000 1.195 513 P CA 0.171 63.293 63.100 0.036 0.000 0.768 513 P CB 0.602 32.281 31.700 -0.035 0.000 0.838 514 Q N 0.188 120.005 119.800 0.029 0.000 3.017 514 Q HA 0.659 5.004 4.340 0.009 0.000 0.299 514 Q C -0.092 175.913 176.000 0.009 0.000 1.046 514 Q CA -0.869 54.948 55.803 0.024 0.000 0.821 514 Q CB 1.549 30.305 28.738 0.030 0.000 1.481 514 Q HN 0.480 nan 8.270 nan 0.000 0.494 515 T N -3.656 110.901 114.554 0.005 0.000 2.807 515 T HA 0.481 4.836 4.350 0.009 0.000 0.277 515 T C 1.054 175.745 174.700 -0.016 0.000 1.006 515 T CA -0.174 61.931 62.100 0.008 0.000 1.006 515 T CB 0.741 69.626 68.868 0.028 0.000 1.274 515 T HN 0.666 nan 8.240 nan 0.000 0.569 516 G N 0.137 108.929 108.800 -0.014 0.000 2.764 516 G HA2 -0.255 3.710 3.960 0.009 0.000 0.219 516 G HA3 -0.255 3.710 3.960 0.009 0.000 0.219 516 G C 1.505 176.367 174.900 -0.064 0.000 1.259 516 G CA 1.316 46.380 45.100 -0.060 0.000 0.793 516 G HN 0.824 nan 8.290 nan 0.000 0.633 517 V N 0.870 120.722 119.914 -0.104 0.000 2.867 517 V HA 0.286 4.411 4.120 0.009 0.000 0.260 517 V C 1.974 177.992 176.094 -0.127 0.000 1.099 517 V CA 2.272 64.455 62.300 -0.196 0.000 1.122 517 V CB -0.265 31.233 31.823 -0.542 0.000 0.708 517 V HN 1.570 nan 8.190 nan 0.000 0.490 518 G N -0.530 108.223 108.800 -0.078 0.000 2.159 518 G HA2 -0.168 3.797 3.960 0.009 0.000 0.170 518 G HA3 -0.168 3.797 3.960 0.009 0.000 0.170 518 G C 0.062 174.949 174.900 -0.022 0.000 1.007 518 G CA 0.021 45.096 45.100 -0.043 0.000 0.672 518 G HN 0.526 nan 8.290 nan 0.000 0.507 519 K N 0.258 120.643 120.400 -0.024 0.000 2.168 519 K HA 0.570 4.895 4.320 0.009 0.000 0.258 519 K C 0.782 177.394 176.600 0.021 0.000 1.010 519 K CA -0.619 55.668 56.287 -0.001 0.000 0.929 519 K CB 1.669 34.168 32.500 -0.003 0.000 0.998 519 K HN 0.012 nan 8.250 nan 0.000 0.479 520 V N 1.321 121.257 119.914 0.037 0.000 2.811 520 V HA -0.022 4.104 4.120 0.009 0.000 0.302 520 V C 0.467 176.545 176.094 -0.027 0.000 1.063 520 V CA 0.014 62.334 62.300 0.033 0.000 1.088 520 V CB 1.452 33.294 31.823 0.030 0.000 0.982 520 V HN 0.752 nan 8.190 nan 0.000 0.485 521 S N 3.578 119.244 115.700 -0.057 0.000 2.567 521 S HA 0.263 4.738 4.470 0.009 0.000 0.262 521 S C 1.087 175.612 174.600 -0.126 0.000 1.237 521 S CA -0.684 57.476 58.200 -0.065 0.000 1.093 521 S CB -0.053 63.121 63.200 -0.043 0.000 1.095 521 S HN 0.733 nan 8.310 nan 0.000 0.489 522 K N 2.740 123.066 120.400 -0.125 0.000 2.152 522 K HA -0.160 4.165 4.320 0.009 0.000 0.206 522 K C 2.057 178.586 176.600 -0.118 0.000 1.048 522 K CA 1.051 57.245 56.287 -0.156 0.000 0.933 522 K CB -0.034 32.400 32.500 -0.110 0.000 0.721 522 K HN 0.569 nan 8.250 nan 0.000 0.447 523 K N 1.216 121.573 120.400 -0.071 0.000 2.001 523 K HA -0.216 4.109 4.320 0.009 0.000 0.214 523 K C 2.177 178.737 176.600 -0.067 0.000 1.050 523 K CA 1.571 57.830 56.287 -0.048 0.000 0.934 523 K CB -0.229 32.257 32.500 -0.024 0.000 0.718 523 K HN 0.096 nan 8.250 nan 0.000 0.443 524 A N 1.771 124.543 122.820 -0.079 0.000 1.869 524 A HA -0.226 4.099 4.320 0.009 0.000 0.218 524 A C 2.273 179.772 177.584 -0.142 0.000 1.203 524 A CA 2.108 54.092 52.037 -0.089 0.000 0.638 524 A CB -1.037 17.911 19.000 -0.087 0.000 0.831 524 A HN 0.417 nan 8.150 nan 0.000 0.450 525 L N -1.386 119.676 121.223 -0.268 0.000 2.081 525 L HA -0.263 4.082 4.340 0.009 0.000 0.212 525 L C 2.917 179.686 176.870 -0.169 0.000 1.080 525 L CA 1.749 56.306 54.840 -0.472 0.000 0.754 525 L CB -0.547 41.016 42.059 -0.828 0.000 0.893 525 L HN 0.407 nan 8.230 nan 0.000 0.433 526 R N 0.051 120.497 120.500 -0.090 0.000 2.080 526 R HA -0.180 4.165 4.340 0.009 0.000 0.236 526 R C 2.237 178.550 176.300 0.021 0.000 1.137 526 R CA 1.826 57.925 56.100 -0.001 0.000 0.943 526 R CB -0.354 29.939 30.300 -0.012 0.000 0.846 526 R HN 0.499 nan 8.270 nan 0.000 0.431 527 E N 0.564 120.762 120.200 -0.004 0.000 2.065 527 E HA -0.267 4.088 4.350 0.009 0.000 0.201 527 E C 2.064 178.686 176.600 0.037 0.000 1.016 527 E CA 1.308 57.713 56.400 0.009 0.000 0.818 527 E CB -0.334 29.363 29.700 -0.005 0.000 0.749 527 E HN 0.361 nan 8.360 nan 0.000 0.453 528 A N 1.947 124.793 122.820 0.043 0.000 1.862 528 A HA -0.274 4.051 4.320 0.009 0.000 0.217 528 A C 2.309 179.985 177.584 0.153 0.000 1.251 528 A CA 1.993 54.094 52.037 0.107 0.000 0.673 528 A CB -0.995 18.088 19.000 0.138 0.000 0.843 528 A HN 0.271 nan 8.150 nan 0.000 0.458 529 I N -0.120 120.600 120.570 0.251 0.000 2.399 529 I HA -0.181 3.994 4.170 0.009 0.000 0.254 529 I C 2.587 178.750 176.117 0.077 0.000 1.146 529 I CA 2.057 63.456 61.300 0.164 0.000 1.412 529 I CB -0.396 37.710 38.000 0.177 0.000 1.076 529 I HN 0.374 nan 8.210 nan 0.000 0.432 530 S N -0.379 115.361 115.700 0.067 0.000 2.406 530 S HA -0.152 4.323 4.470 0.009 0.000 0.228 530 S C 1.931 176.548 174.600 0.027 0.000 1.020 530 S CA 1.364 59.585 58.200 0.035 0.000 0.965 530 S CB -0.280 62.935 63.200 0.025 0.000 0.798 530 S HN 0.622 nan 8.310 nan 0.000 0.488 531 E N 0.723 120.945 120.200 0.036 0.000 2.072 531 E HA -0.056 4.299 4.350 0.009 0.000 0.190 531 E C 2.300 178.917 176.600 0.028 0.000 0.982 531 E CA 0.869 57.286 56.400 0.029 0.000 0.803 531 E CB -0.010 29.709 29.700 0.033 0.000 0.755 531 E HN 0.460 nan 8.360 nan 0.000 0.453 532 K N 0.829 121.252 120.400 0.038 0.000 2.009 532 K HA -0.170 4.155 4.320 0.009 0.000 0.210 532 K C 2.310 178.920 176.600 0.016 0.000 1.049 532 K CA 1.113 57.417 56.287 0.028 0.000 0.929 532 K CB -0.429 32.087 32.500 0.028 0.000 0.714 532 K HN 0.152 nan 8.250 nan 0.000 0.440 533 L N 1.042 122.273 121.223 0.014 0.000 2.013 533 L HA -0.237 4.108 4.340 0.009 0.000 0.212 533 L C 2.528 179.401 176.870 0.004 0.000 1.073 533 L CA 1.305 56.148 54.840 0.006 0.000 0.753 533 L CB -0.645 41.416 42.059 0.004 0.000 0.890 533 L HN 0.182 nan 8.230 nan 0.000 0.432 534 L N -0.470 120.757 121.223 0.006 0.000 2.141 534 L HA -0.147 4.198 4.340 0.009 0.000 0.209 534 L C 2.862 179.735 176.870 0.005 0.000 1.094 534 L CA 0.854 55.695 54.840 0.003 0.000 0.763 534 L CB -0.743 41.318 42.059 0.003 0.000 0.908 534 L HN 0.236 nan 8.230 nan 0.000 0.437 535 A N 0.278 123.103 122.820 0.010 0.000 2.042 535 A HA -0.083 4.242 4.320 0.009 0.000 0.222 535 A C 1.487 179.076 177.584 0.009 0.000 1.167 535 A CA 1.572 53.615 52.037 0.011 0.000 0.649 535 A CB -1.089 17.920 19.000 0.015 0.000 0.809 535 A HN 0.420 nan 8.150 nan 0.000 0.457 536 G N 0.000 108.804 108.800 0.007 0.000 5.446 536 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 536 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 536 G CA 0.000 45.104 45.100 0.007 0.000 0.502 536 G HN 0.000 nan 8.290 nan 0.000 0.925