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 1q7z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRNRREVSKL LSERVLLLDG AYGTEFMKYG YDDLPEELNI KAPDVVLKVH DATA SEQUENCE RSYIESGSDV ILTNTFGATR MKLRKHGLED KLDPIVRNAV RIARRAAGEK DATA SEQUENCE LVFGDIGPTG ELPYPLGSTL FEEFYENFRE TVEIMVEEGV DGIIFETFSD DATA SEQUENCE ILELKAAVLA AREVSRDVFL IAHMTFDEKG RSLTGTDPAN FAITFDELDI DATA SEQUENCE DALGINCSLG PEEILPIFQE LSQYTDKFLV VEPNAGKPIV XXGKTVYPLK DATA SEQUENCE PHDFAVHIDS YYELGVNIFG GCCGTTPEHV KLFRKVLGNR KPLQRKKKRI DATA SEQUENCE FAVSSPSKLV TFDHFVVIGE RINPAGRKKL WAEMQKGNEE IVIKEAKTQV DATA SEQUENCE EKGAEVLDVN FGIESQIDVR YVEKIVQTLP YVSNVPLSLD IQNVDLTERA DATA SEQUENCE LRAYPGRSLF NSAKVDEEEL EMKINLLKKY GGTLIVLLMG XXXXXSFEER DATA SEQUENCE KEYFEKALKI LERHDFSDRV IFDPGVLPLG AEGKPVEVLK TIEFISSKGF DATA SEQUENCE NTTVGLSNLS XXXPDRSYYN TAFLVLGISK GLSSAIMNPL DETLMKTLNA DATA SEQUENCE TLVILEKK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 R N 2.420 122.940 120.500 0.033 0.000 2.532 2 R HA 0.631 4.934 4.340 -0.062 0.000 0.272 2 R C -0.269 176.062 176.300 0.053 0.000 1.032 2 R CA -0.302 55.819 56.100 0.034 0.000 1.089 2 R CB 0.788 31.102 30.300 0.024 0.000 1.098 2 R HN 0.790 nan 8.270 nan 0.000 0.526 3 N N -0.567 118.167 118.700 0.057 0.000 2.502 3 N HA 0.201 4.904 4.740 -0.062 0.000 0.280 3 N C 0.427 176.010 175.510 0.122 0.000 1.223 3 N CA -0.814 52.284 53.050 0.079 0.000 0.966 3 N CB 0.610 39.137 38.487 0.066 0.000 1.203 3 N HN 0.519 nan 8.380 nan 0.000 0.565 4 R N -0.084 120.521 120.500 0.175 0.000 2.127 4 R HA -0.057 4.246 4.340 -0.062 0.000 0.238 4 R C 1.274 177.743 176.300 0.281 0.000 1.134 4 R CA 1.062 57.357 56.100 0.325 0.000 0.975 4 R CB -0.371 30.078 30.300 0.249 0.000 0.865 4 R HN 0.507 nan 8.270 nan 0.000 0.447 5 R N 1.026 121.627 120.500 0.167 0.000 2.066 5 R HA -0.057 4.246 4.340 -0.062 0.000 0.232 5 R C 2.230 178.592 176.300 0.104 0.000 1.131 5 R CA 1.869 58.052 56.100 0.139 0.000 0.955 5 R CB -0.181 30.177 30.300 0.096 0.000 0.851 5 R HN 0.434 nan 8.270 nan 0.000 0.432 6 E N 0.123 120.364 120.200 0.068 0.000 2.077 6 E HA -0.165 4.148 4.350 -0.062 0.000 0.193 6 E C 2.016 178.605 176.600 -0.019 0.000 0.989 6 E CA 1.445 57.861 56.400 0.027 0.000 0.800 6 E CB 0.010 29.721 29.700 0.018 0.000 0.746 6 E HN 0.092 nan 8.360 nan 0.000 0.452 7 V N 0.892 120.774 119.914 -0.055 0.000 2.358 7 V HA -0.229 3.854 4.120 -0.062 0.000 0.246 7 V C 2.232 178.140 176.094 -0.309 0.000 1.047 7 V CA 1.769 63.918 62.300 -0.251 0.000 1.035 7 V CB -0.349 31.161 31.823 -0.521 0.000 0.658 7 V HN 0.194 nan 8.190 nan 0.000 0.452 8 S N -0.225 115.445 115.700 -0.052 0.000 2.382 8 S HA -0.231 4.202 4.470 -0.062 0.000 0.228 8 S C 2.020 176.664 174.600 0.074 0.000 1.027 8 S CA 1.786 60.049 58.200 0.105 0.000 0.991 8 S CB -0.306 63.191 63.200 0.495 0.000 0.823 8 S HN 0.524 nan 8.310 nan 0.000 0.469 9 K N 1.790 122.230 120.400 0.067 0.000 2.026 9 K HA -0.039 4.244 4.320 -0.062 0.000 0.208 9 K C 1.950 178.555 176.600 0.008 0.000 1.048 9 K CA 1.100 57.424 56.287 0.062 0.000 0.929 9 K CB -0.820 31.708 32.500 0.047 0.000 0.713 9 K HN 0.264 nan 8.250 nan 0.000 0.439 10 L N 0.633 121.823 121.223 -0.055 0.000 2.046 10 L HA -0.057 4.246 4.340 -0.062 0.000 0.208 10 L C 1.956 178.766 176.870 -0.100 0.000 1.077 10 L CA 1.653 56.447 54.840 -0.076 0.000 0.747 10 L CB -0.489 41.504 42.059 -0.109 0.000 0.896 10 L HN 0.293 nan 8.230 nan 0.000 0.432 11 L N -0.524 120.568 121.223 -0.219 0.000 2.083 11 L HA -0.185 4.118 4.340 -0.062 0.000 0.209 11 L C 2.623 179.472 176.870 -0.035 0.000 1.083 11 L CA 1.446 56.119 54.840 -0.278 0.000 0.752 11 L CB -0.732 40.815 42.059 -0.853 0.000 0.899 11 L HN 0.554 nan 8.230 nan 0.000 0.433 12 S N -1.089 114.663 115.700 0.085 0.000 2.474 12 S HA -0.131 4.302 4.470 -0.062 0.000 0.235 12 S C 1.535 176.210 174.600 0.125 0.000 0.997 12 S CA 0.813 59.141 58.200 0.213 0.000 0.949 12 S CB -0.174 63.171 63.200 0.242 0.000 0.766 12 S HN 0.521 nan 8.310 nan 0.000 0.517 13 E N 1.126 121.369 120.200 0.071 0.000 2.216 13 E HA 0.132 4.445 4.350 -0.062 0.000 0.192 13 E C 0.719 177.353 176.600 0.057 0.000 0.973 13 E CA 0.295 56.729 56.400 0.056 0.000 0.851 13 E CB 0.223 29.942 29.700 0.031 0.000 0.804 13 E HN 0.739 nan 8.360 nan 0.000 0.477 14 R N -0.755 119.774 120.500 0.048 0.000 2.634 14 R HA 0.361 4.664 4.340 -0.062 0.000 0.263 14 R C -1.283 175.052 176.300 0.059 0.000 1.060 14 R CA -0.762 55.372 56.100 0.056 0.000 0.898 14 R CB 0.902 31.218 30.300 0.026 0.000 1.253 14 R HN -0.209 nan 8.270 nan 0.000 0.461 15 V N 3.658 123.631 119.914 0.097 0.000 2.521 15 V HA 0.167 4.250 4.120 -0.062 0.000 0.286 15 V C 0.536 176.666 176.094 0.059 0.000 1.034 15 V CA 0.006 62.375 62.300 0.115 0.000 1.045 15 V CB 0.485 32.415 31.823 0.177 0.000 0.974 15 V HN 0.474 nan 8.190 nan 0.000 0.480 16 L N 5.027 126.279 121.223 0.049 0.000 2.375 16 L HA 0.559 4.862 4.340 -0.062 0.000 0.268 16 L C -0.500 176.400 176.870 0.050 0.000 1.058 16 L CA -0.874 53.975 54.840 0.016 0.000 0.803 16 L CB 1.424 43.460 42.059 -0.039 0.000 1.212 16 L HN 0.367 nan 8.230 nan 0.000 0.451 17 L N 1.513 122.756 121.223 0.032 0.000 2.322 17 L HA 0.489 4.792 4.340 -0.062 0.000 0.281 17 L C -0.051 176.827 176.870 0.015 0.000 1.014 17 L CA 0.164 55.047 54.840 0.072 0.000 0.815 17 L CB 1.538 43.659 42.059 0.104 0.000 1.247 17 L HN 0.419 nan 8.230 nan 0.000 0.421 18 L N 1.749 122.977 121.223 0.008 0.000 2.770 18 L HA 0.419 4.721 4.340 -0.062 0.000 0.229 18 L C -0.136 176.685 176.870 -0.082 0.000 1.173 18 L CA -0.674 54.132 54.840 -0.057 0.000 0.871 18 L CB 0.932 42.956 42.059 -0.059 0.000 1.682 18 L HN 0.704 nan 8.230 nan 0.000 0.523 19 D N -1.146 119.145 120.400 -0.182 0.000 2.564 19 D HA 0.479 5.082 4.640 -0.062 0.000 0.273 19 D C -0.067 175.831 176.300 -0.670 0.000 1.192 19 D CA -0.453 53.262 54.000 -0.475 0.000 1.080 19 D CB 0.622 41.149 40.800 -0.455 0.000 1.160 19 D HN 0.517 nan 8.370 nan 0.000 0.607 20 G N -1.773 106.129 108.800 -1.497 0.000 2.990 20 G HA2 0.583 4.506 3.960 -0.062 0.000 0.208 20 G HA3 0.583 4.506 3.960 -0.062 0.000 0.208 20 G C -0.721 173.819 174.900 -0.599 0.000 1.334 20 G CA -0.539 44.068 45.100 -0.821 0.000 1.024 20 G HN 0.654 nan 8.290 nan 0.000 0.574 21 A N -1.597 121.045 122.820 -0.297 0.000 2.445 21 A HA 0.533 4.816 4.320 -0.062 0.000 0.242 21 A C 0.091 177.501 177.584 -0.291 0.000 1.075 21 A CA 0.062 51.979 52.037 -0.200 0.000 0.777 21 A CB 0.237 19.136 19.000 -0.168 0.000 1.013 21 A HN 0.637 nan 8.150 nan 0.000 0.493 22 Y N 1.353 121.493 120.300 -0.267 0.000 2.539 22 Y HA 0.181 4.694 4.550 -0.062 0.000 0.284 22 Y C 2.510 177.907 175.900 -0.839 0.000 1.134 22 Y CA 1.025 58.776 58.100 -0.582 0.000 1.251 22 Y CB -0.567 37.542 38.460 -0.584 0.000 1.260 22 Y HN 0.747 nan 8.280 nan 0.000 0.528 23 G N 0.126 108.778 108.800 -0.246 0.000 2.476 23 G HA2 -0.330 3.593 3.960 -0.062 0.000 0.218 23 G HA3 -0.330 3.593 3.960 -0.062 0.000 0.218 23 G C 1.663 176.548 174.900 -0.025 0.000 1.164 23 G CA 2.110 47.183 45.100 -0.045 0.000 0.768 23 G HN 0.434 nan 8.290 nan 0.000 0.560 24 T N -0.991 113.526 114.554 -0.062 0.000 2.962 24 T HA 0.026 4.339 4.350 -0.062 0.000 0.270 24 T C 1.928 176.613 174.700 -0.024 0.000 1.088 24 T CA 1.453 63.545 62.100 -0.014 0.000 1.127 24 T CB 0.018 68.876 68.868 -0.016 0.000 0.883 24 T HN 0.221 nan 8.240 nan 0.000 0.493 25 E N 0.634 120.758 120.200 -0.127 0.000 2.122 25 E HA 0.093 4.406 4.350 -0.062 0.000 0.190 25 E C 1.742 178.450 176.600 0.180 0.000 0.977 25 E CA 0.527 56.879 56.400 -0.080 0.000 0.820 25 E CB -0.333 29.222 29.700 -0.242 0.000 0.770 25 E HN 0.518 nan 8.360 nan 0.000 0.462 26 F N 0.808 120.878 119.950 0.199 0.000 2.171 26 F HA -0.040 4.450 4.527 -0.062 0.000 0.300 26 F C 2.370 178.357 175.800 0.310 0.000 1.090 26 F CA 0.710 58.874 58.000 0.273 0.000 1.293 26 F CB -0.864 38.233 39.000 0.161 0.000 1.013 26 F HN -0.008 nan 8.300 nan 0.000 0.486 27 M N -0.119 119.699 119.600 0.363 0.000 2.159 27 M HA -0.228 4.215 4.480 -0.062 0.000 0.263 27 M C 1.957 178.359 176.300 0.170 0.000 1.063 27 M CA 1.601 57.042 55.300 0.234 0.000 1.110 27 M CB -0.452 32.235 32.600 0.145 0.000 1.374 27 M HN 0.020 nan 8.290 nan 0.000 0.411 28 K N -0.810 119.669 120.400 0.133 0.000 2.283 28 K HA -0.145 4.138 4.320 -0.062 0.000 0.202 28 K C 1.155 177.739 176.600 -0.028 0.000 1.048 28 K CA 1.095 57.384 56.287 0.003 0.000 0.948 28 K CB -0.063 32.379 32.500 -0.096 0.000 0.742 28 K HN 0.347 nan 8.250 nan 0.000 0.458 29 Y N -0.100 120.290 120.300 0.149 0.000 2.490 29 Y HA 0.094 4.607 4.550 -0.062 0.000 0.281 29 Y C 1.392 177.301 175.900 0.016 0.000 1.174 29 Y CA 0.545 58.745 58.100 0.166 0.000 1.295 29 Y CB 0.855 39.539 38.460 0.372 0.000 1.062 29 Y HN 0.239 nan 8.280 nan 0.000 0.522 30 G N -0.887 107.982 108.800 0.115 0.000 2.131 30 G HA2 -0.297 3.626 3.960 -0.062 0.000 0.223 30 G HA3 -0.297 3.626 3.960 -0.062 0.000 0.223 30 G C -0.530 174.252 174.900 -0.196 0.000 0.990 30 G CA -0.478 44.574 45.100 -0.081 0.000 0.671 30 G HN 0.290 nan 8.290 nan 0.000 0.521 31 Y N 1.111 121.490 120.300 0.132 0.000 2.369 31 Y HA 0.470 4.983 4.550 -0.062 0.000 0.337 31 Y C 0.709 176.674 175.900 0.107 0.000 0.961 31 Y CA -0.986 57.167 58.100 0.088 0.000 1.186 31 Y CB 1.384 39.870 38.460 0.043 0.000 1.139 31 Y HN 0.073 nan 8.280 nan 0.000 0.494 32 D N 1.570 122.084 120.400 0.189 0.000 2.369 32 D HA 0.032 4.635 4.640 -0.062 0.000 0.211 32 D C -0.402 175.977 176.300 0.132 0.000 1.077 32 D CA 0.255 54.344 54.000 0.147 0.000 0.842 32 D CB 0.246 41.101 40.800 0.092 0.000 0.947 32 D HN 0.661 nan 8.370 nan 0.000 0.509 33 D N 0.471 120.956 120.400 0.141 0.000 2.362 33 D HA 0.052 4.655 4.640 -0.062 0.000 0.238 33 D C 0.734 177.076 176.300 0.070 0.000 1.212 33 D CA -0.077 53.975 54.000 0.086 0.000 0.902 33 D CB 1.049 41.887 40.800 0.064 0.000 1.180 33 D HN -0.023 nan 8.370 nan 0.000 0.445 34 L N 2.547 123.783 121.223 0.022 0.000 2.513 34 L HA 0.039 4.342 4.340 -0.062 0.000 0.272 34 L C -0.926 175.961 176.870 0.028 0.000 1.187 34 L CA -1.085 53.755 54.840 -0.001 0.000 0.895 34 L CB 0.309 42.308 42.059 -0.100 0.000 1.147 34 L HN 0.364 nan 8.230 nan 0.000 0.483 35 P HA -0.241 nan 4.420 nan 0.000 0.217 35 P C 0.912 178.242 177.300 0.050 0.000 1.158 35 P CA 1.529 64.751 63.100 0.204 0.000 0.887 35 P CB 0.315 32.233 31.700 0.364 0.000 0.792 36 E N 0.238 120.463 120.200 0.042 0.000 2.160 36 E HA -0.184 4.129 4.350 -0.062 0.000 0.195 36 E C 2.039 178.605 176.600 -0.056 0.000 0.991 36 E CA 1.170 57.570 56.400 0.000 0.000 0.810 36 E CB -0.752 28.952 29.700 0.008 0.000 0.742 36 E HN 0.520 nan 8.360 nan 0.000 0.466 37 E N 0.194 120.351 120.200 -0.072 0.000 2.204 37 E HA -0.107 4.206 4.350 -0.062 0.000 0.194 37 E C 1.782 178.292 176.600 -0.150 0.000 0.989 37 E CA 0.505 56.854 56.400 -0.086 0.000 0.824 37 E CB -0.110 29.553 29.700 -0.062 0.000 0.756 37 E HN 0.322 nan 8.360 nan 0.000 0.477 38 L N 1.341 122.413 121.223 -0.251 0.000 2.362 38 L HA -0.117 4.186 4.340 -0.062 0.000 0.219 38 L C 1.726 178.407 176.870 -0.315 0.000 1.134 38 L CA 0.341 54.938 54.840 -0.406 0.000 0.807 38 L CB -0.500 41.092 42.059 -0.780 0.000 0.927 38 L HN 0.130 nan 8.230 nan 0.000 0.447 39 N N 0.403 118.981 118.700 -0.204 0.000 2.364 39 N HA -0.089 4.614 4.740 -0.062 0.000 0.183 39 N C 1.721 177.164 175.510 -0.111 0.000 1.022 39 N CA 1.288 54.258 53.050 -0.133 0.000 0.883 39 N CB 0.242 38.685 38.487 -0.073 0.000 0.965 39 N HN 0.468 nan 8.380 nan 0.000 0.438 40 I N 0.122 120.624 120.570 -0.114 0.000 3.194 40 I HA 0.000 4.133 4.170 -0.062 0.000 0.271 40 I C 1.542 177.602 176.117 -0.095 0.000 1.150 40 I CA 0.213 61.462 61.300 -0.084 0.000 1.440 40 I CB 0.190 38.155 38.000 -0.059 0.000 1.276 40 I HN -0.169 nan 8.210 nan 0.000 0.457 41 K N 1.552 121.880 120.400 -0.120 0.000 2.228 41 K HA 0.193 4.476 4.320 -0.062 0.000 0.202 41 K C 0.711 177.218 176.600 -0.155 0.000 1.051 41 K CA 0.760 56.983 56.287 -0.107 0.000 0.960 41 K CB 0.096 32.546 32.500 -0.082 0.000 0.743 41 K HN 0.236 nan 8.250 nan 0.000 0.458 42 A N 1.793 124.445 122.820 -0.279 0.000 3.422 42 A HA 0.267 4.550 4.320 -0.062 0.000 0.271 42 A C -2.115 175.256 177.584 -0.355 0.000 1.104 42 A CA -0.800 51.022 52.037 -0.359 0.000 0.899 42 A CB 0.715 19.283 19.000 -0.719 0.000 1.309 42 A HN -0.120 nan 8.150 nan 0.000 0.580 43 P HA -0.177 nan 4.420 nan 0.000 0.219 43 P C 0.441 177.650 177.300 -0.150 0.000 1.146 43 P CA 1.311 64.312 63.100 -0.166 0.000 0.808 43 P CB 0.356 31.997 31.700 -0.098 0.000 0.779 44 D N -0.458 119.849 120.400 -0.155 0.000 2.178 44 D HA -0.079 4.524 4.640 -0.062 0.000 0.202 44 D C 2.066 178.249 176.300 -0.195 0.000 0.974 44 D CA 0.697 54.621 54.000 -0.126 0.000 0.841 44 D CB -0.604 40.139 40.800 -0.094 0.000 0.953 44 D HN 0.035 nan 8.370 nan 0.000 0.478 45 V N 0.251 119.962 119.914 -0.339 0.000 2.379 45 V HA -0.158 3.925 4.120 -0.062 0.000 0.245 45 V C 2.565 178.505 176.094 -0.257 0.000 1.044 45 V CA 0.810 62.811 62.300 -0.498 0.000 1.036 45 V CB -0.268 31.106 31.823 -0.748 0.000 0.664 45 V HN 0.057 nan 8.190 nan 0.000 0.453 46 V N -0.077 119.689 119.914 -0.247 0.000 2.343 46 V HA -0.248 3.835 4.120 -0.062 0.000 0.247 46 V C 2.395 178.507 176.094 0.030 0.000 1.051 46 V CA 2.080 64.355 62.300 -0.041 0.000 1.036 46 V CB -0.593 31.158 31.823 -0.121 0.000 0.654 46 V HN 0.514 nan 8.190 nan 0.000 0.451 47 L N 0.085 121.331 121.223 0.039 0.000 2.046 47 L HA -0.171 4.132 4.340 -0.062 0.000 0.208 47 L C 2.368 179.308 176.870 0.118 0.000 1.077 47 L CA 2.072 56.988 54.840 0.126 0.000 0.747 47 L CB -0.622 41.470 42.059 0.055 0.000 0.896 47 L HN 0.149 nan 8.230 nan 0.000 0.432 48 K N -1.087 119.333 120.400 0.034 0.000 2.026 48 K HA -0.110 4.173 4.320 -0.062 0.000 0.208 48 K C 1.920 178.572 176.600 0.086 0.000 1.048 48 K CA 1.736 58.053 56.287 0.051 0.000 0.929 48 K CB -0.443 32.059 32.500 0.004 0.000 0.713 48 K HN 0.255 nan 8.250 nan 0.000 0.439 49 V N 0.860 120.833 119.914 0.098 0.000 2.343 49 V HA -0.283 3.800 4.120 -0.062 0.000 0.247 49 V C 2.154 178.301 176.094 0.088 0.000 1.051 49 V CA 1.814 64.128 62.300 0.023 0.000 1.036 49 V CB -0.658 31.182 31.823 0.028 0.000 0.654 49 V HN 0.400 nan 8.190 nan 0.000 0.451 50 H N 0.554 119.813 119.070 0.317 0.000 2.319 50 H HA -0.143 4.376 4.556 -0.062 0.000 0.299 50 H C 2.599 178.031 175.328 0.174 0.000 1.092 50 H CA 2.047 58.299 56.048 0.339 0.000 1.302 50 H CB -0.200 29.712 29.762 0.250 0.000 1.373 50 H HN 0.312 nan 8.280 nan 0.000 0.497 51 R N 0.536 121.176 120.500 0.232 0.000 2.096 51 R HA -0.108 4.195 4.340 -0.062 0.000 0.235 51 R C 2.744 179.074 176.300 0.049 0.000 1.127 51 R CA 1.374 57.544 56.100 0.117 0.000 0.968 51 R CB -0.236 30.113 30.300 0.082 0.000 0.861 51 R HN 0.395 nan 8.270 nan 0.000 0.440 52 S N -0.697 114.988 115.700 -0.025 0.000 2.399 52 S HA -0.169 4.264 4.470 -0.062 0.000 0.231 52 S C 1.893 176.381 174.600 -0.187 0.000 1.022 52 S CA 0.916 59.026 58.200 -0.151 0.000 0.983 52 S CB -0.481 62.553 63.200 -0.277 0.000 0.803 52 S HN 0.403 nan 8.310 nan 0.000 0.480 53 Y N 1.043 121.334 120.300 -0.016 0.000 2.286 53 Y HA 0.123 4.637 4.550 -0.062 0.000 0.293 53 Y C 2.510 178.407 175.900 -0.005 0.000 1.124 53 Y CA 0.466 58.547 58.100 -0.032 0.000 1.178 53 Y CB -0.114 38.327 38.460 -0.031 0.000 1.010 53 Y HN 0.228 nan 8.280 nan 0.000 0.536 54 I N 0.305 120.972 120.570 0.161 0.000 2.226 54 I HA -0.261 3.872 4.170 -0.062 0.000 0.245 54 I C 2.473 178.618 176.117 0.047 0.000 1.100 54 I CA 1.497 62.848 61.300 0.086 0.000 1.374 54 I CB -0.980 37.059 38.000 0.065 0.000 1.057 54 I HN 0.342 nan 8.210 nan 0.000 0.413 55 E N 1.107 121.325 120.200 0.029 0.000 2.153 55 E HA -0.159 4.154 4.350 -0.062 0.000 0.194 55 E C 2.033 178.632 176.600 -0.001 0.000 0.988 55 E CA 1.133 57.536 56.400 0.005 0.000 0.811 55 E CB 0.170 29.863 29.700 -0.012 0.000 0.746 55 E HN 0.333 nan 8.360 nan 0.000 0.466 56 S N -1.137 114.567 115.700 0.006 0.000 2.522 56 S HA 0.119 4.552 4.470 -0.062 0.000 0.227 56 S C 1.313 175.928 174.600 0.025 0.000 0.986 56 S CA 0.794 58.995 58.200 0.002 0.000 0.929 56 S CB 0.464 63.663 63.200 -0.000 0.000 0.769 56 S HN 0.547 nan 8.310 nan 0.000 0.529 57 G N 0.615 109.439 108.800 0.040 0.000 2.273 57 G HA2 -0.169 3.754 3.960 -0.062 0.000 0.162 57 G HA3 -0.169 3.754 3.960 -0.062 0.000 0.162 57 G C 0.057 174.985 174.900 0.047 0.000 1.006 57 G CA -0.244 44.879 45.100 0.038 0.000 0.704 57 G HN 0.378 nan 8.290 nan 0.000 0.487 58 S N 1.303 117.042 115.700 0.065 0.000 2.537 58 S HA 0.303 4.736 4.470 -0.062 0.000 0.286 58 S C 0.730 175.324 174.600 -0.011 0.000 1.299 58 S CA 0.198 58.420 58.200 0.037 0.000 1.067 58 S CB 1.065 64.294 63.200 0.050 0.000 0.864 58 S HN 0.306 nan 8.310 nan 0.000 0.494 59 D N 1.117 121.489 120.400 -0.047 0.000 2.346 59 D HA 0.120 4.723 4.640 -0.062 0.000 0.206 59 D C -0.052 176.143 176.300 -0.175 0.000 1.001 59 D CA 0.665 54.611 54.000 -0.090 0.000 0.871 59 D CB 0.484 41.233 40.800 -0.085 0.000 0.943 59 D HN 0.248 nan 8.370 nan 0.000 0.518 60 V N 1.986 121.777 119.914 -0.206 0.000 2.808 60 V HA 0.406 4.489 4.120 -0.062 0.000 0.308 60 V C -0.217 175.733 176.094 -0.239 0.000 1.099 60 V CA -1.056 61.024 62.300 -0.366 0.000 0.920 60 V CB 2.653 34.112 31.823 -0.605 0.000 1.014 60 V HN -0.032 nan 8.190 nan 0.000 0.425 61 I N 1.628 122.061 120.570 -0.228 0.000 2.740 61 I HA 0.731 4.864 4.170 -0.062 0.000 0.303 61 I C -1.077 174.986 176.117 -0.090 0.000 1.044 61 I CA -0.952 60.303 61.300 -0.076 0.000 1.064 61 I CB 2.155 40.152 38.000 -0.006 0.000 1.249 61 I HN 0.381 nan 8.210 nan 0.000 0.433 62 L N 3.414 124.643 121.223 0.011 0.000 2.309 62 L HA 0.452 4.755 4.340 -0.062 0.000 0.282 62 L C 0.604 177.450 176.870 -0.041 0.000 1.036 62 L CA -0.755 54.086 54.840 0.001 0.000 0.806 62 L CB 1.956 44.030 42.059 0.026 0.000 1.220 62 L HN 0.784 nan 8.230 nan 0.000 0.429 63 T N -1.340 113.197 114.554 -0.027 0.000 2.926 63 T HA -0.008 4.305 4.350 -0.062 0.000 0.307 63 T C 0.432 175.105 174.700 -0.046 0.000 1.059 63 T CA -0.620 61.470 62.100 -0.017 0.000 1.122 63 T CB 0.456 69.320 68.868 -0.006 0.000 0.972 63 T HN 0.523 nan 8.240 nan 0.000 0.545 64 N N 1.807 120.484 118.700 -0.038 0.000 3.178 64 N HA 0.108 4.811 4.740 -0.062 0.000 0.300 64 N C 0.652 176.177 175.510 0.024 0.000 1.242 64 N CA -0.140 52.873 53.050 -0.060 0.000 1.192 64 N CB -0.598 37.874 38.487 -0.024 0.000 1.463 64 N HN 0.845 nan 8.380 nan 0.000 0.539 65 T N -2.571 112.014 114.554 0.051 0.000 3.332 65 T HA 0.086 4.399 4.350 -0.062 0.000 0.304 65 T C 1.142 175.909 174.700 0.112 0.000 0.971 65 T CA -0.553 61.586 62.100 0.066 0.000 0.954 65 T CB -1.113 67.776 68.868 0.035 0.000 1.175 65 T HN 0.210 nan 8.240 nan 0.000 0.519 66 F N 3.176 123.132 119.950 0.011 0.000 2.087 66 F HA 0.022 4.512 4.527 -0.062 0.000 0.299 66 F C 2.006 177.839 175.800 0.055 0.000 1.100 66 F CA 2.075 60.096 58.000 0.034 0.000 1.226 66 F CB -0.265 38.749 39.000 0.024 0.000 0.983 66 F HN 0.387 nan 8.300 nan 0.000 0.479 67 G N -0.886 107.929 108.800 0.026 0.000 3.434 67 G HA2 0.352 4.275 3.960 -0.062 0.000 0.258 67 G HA3 0.352 4.275 3.960 -0.062 0.000 0.258 67 G C 0.293 175.179 174.900 -0.024 0.000 1.128 67 G CA 0.230 45.289 45.100 -0.067 0.000 0.792 67 G HN 0.520 nan 8.290 nan 0.000 0.539 68 A N 1.571 124.388 122.820 -0.005 0.000 3.091 68 A HA 0.571 4.854 4.320 -0.062 0.000 0.264 68 A C 0.754 178.346 177.584 0.014 0.000 1.673 68 A CA 0.136 52.179 52.037 0.010 0.000 1.362 68 A CB -0.800 18.211 19.000 0.018 0.000 1.137 68 A HN 0.416 nan 8.150 nan 0.000 0.617 69 T N -3.518 111.034 114.554 -0.004 0.000 2.903 69 T HA 0.483 4.796 4.350 -0.062 0.000 0.299 69 T C 0.867 175.535 174.700 -0.053 0.000 1.093 69 T CA -0.791 61.291 62.100 -0.029 0.000 1.002 69 T CB 1.459 70.287 68.868 -0.066 0.000 1.127 69 T HN 0.344 nan 8.240 nan 0.000 0.488 70 R N 0.306 120.760 120.500 -0.075 0.000 2.112 70 R HA -0.098 4.205 4.340 -0.062 0.000 0.242 70 R C 2.361 178.617 176.300 -0.073 0.000 1.137 70 R CA 2.237 58.296 56.100 -0.069 0.000 0.944 70 R CB -0.514 29.736 30.300 -0.083 0.000 0.857 70 R HN 0.739 nan 8.270 nan 0.000 0.435 71 M N -0.311 119.221 119.600 -0.112 0.000 2.213 71 M HA -0.204 4.239 4.480 -0.062 0.000 0.263 71 M C 2.294 178.559 176.300 -0.058 0.000 1.062 71 M CA 1.622 56.861 55.300 -0.101 0.000 1.105 71 M CB -0.109 32.409 32.600 -0.136 0.000 1.385 71 M HN 0.066 nan 8.290 nan 0.000 0.417 72 K N 0.746 121.123 120.400 -0.038 0.000 2.098 72 K HA 0.008 4.291 4.320 -0.062 0.000 0.203 72 K C 1.767 178.426 176.600 0.098 0.000 1.051 72 K CA 0.657 56.956 56.287 0.021 0.000 0.957 72 K CB 0.066 32.575 32.500 0.015 0.000 0.738 72 K HN 0.244 nan 8.250 nan 0.000 0.447 73 L N 0.830 122.096 121.223 0.072 0.000 2.191 73 L HA -0.144 4.159 4.340 -0.062 0.000 0.212 73 L C 2.631 179.549 176.870 0.080 0.000 1.103 73 L CA 1.033 55.936 54.840 0.105 0.000 0.769 73 L CB -0.371 41.714 42.059 0.043 0.000 0.908 73 L HN 0.244 nan 8.230 nan 0.000 0.438 74 R N 1.034 121.544 120.500 0.016 0.000 2.159 74 R HA -0.181 4.122 4.340 -0.062 0.000 0.237 74 R C 1.721 177.994 176.300 -0.044 0.000 1.131 74 R CA 1.334 57.424 56.100 -0.016 0.000 0.982 74 R CB 0.058 30.334 30.300 -0.041 0.000 0.868 74 R HN 0.240 nan 8.270 nan 0.000 0.453 75 K N -0.863 119.484 120.400 -0.089 0.000 2.505 75 K HA 0.015 4.298 4.320 -0.062 0.000 0.192 75 K C 0.371 176.716 176.600 -0.426 0.000 1.025 75 K CA 0.426 56.572 56.287 -0.236 0.000 1.086 75 K CB 0.348 32.679 32.500 -0.282 0.000 0.840 75 K HN 0.315 nan 8.250 nan 0.000 0.514 76 H N -1.442 117.628 119.070 -0.001 0.000 3.230 76 H HA 0.170 4.689 4.556 -0.062 0.000 0.259 76 H C 0.660 175.990 175.328 0.003 0.000 1.195 76 H CA 0.445 56.497 56.048 0.006 0.000 1.112 76 H CB 1.367 31.137 29.762 0.013 0.000 1.638 76 H HN 0.274 nan 8.280 nan 0.000 0.624 77 G N 1.872 110.714 108.800 0.071 0.000 2.246 77 G HA2 -0.251 3.672 3.960 -0.062 0.000 0.273 77 G HA3 -0.251 3.672 3.960 -0.062 0.000 0.273 77 G C 0.510 175.438 174.900 0.048 0.000 1.055 77 G CA 0.499 45.625 45.100 0.043 0.000 0.851 77 G HN 0.418 nan 8.290 nan 0.000 0.500 78 L N -0.913 120.344 121.223 0.058 0.000 3.184 78 L HA 0.312 4.615 4.340 -0.062 0.000 0.283 78 L C 1.933 178.816 176.870 0.022 0.000 1.218 78 L CA 0.435 55.299 54.840 0.039 0.000 1.028 78 L CB 0.456 42.542 42.059 0.046 0.000 1.400 78 L HN 0.384 nan 8.230 nan 0.000 0.591 79 E N 1.089 121.298 120.200 0.015 0.000 2.130 79 E HA -0.264 4.049 4.350 -0.062 0.000 0.196 79 E C 0.900 177.497 176.600 -0.005 0.000 0.998 79 E CA 1.816 58.216 56.400 -0.000 0.000 0.806 79 E CB 0.287 29.980 29.700 -0.011 0.000 0.738 79 E HN 0.400 nan 8.360 nan 0.000 0.459 80 D N -0.048 120.350 120.400 -0.004 0.000 2.348 80 D HA -0.078 4.525 4.640 -0.062 0.000 0.216 80 D C 0.951 177.247 176.300 -0.005 0.000 0.970 80 D CA 0.621 54.618 54.000 -0.006 0.000 0.889 80 D CB 0.158 40.955 40.800 -0.005 0.000 0.912 80 D HN 0.063 nan 8.370 nan 0.000 0.524 81 K N 0.292 120.690 120.400 -0.003 0.000 2.372 81 K HA 0.119 4.402 4.320 -0.062 0.000 0.200 81 K C 1.607 178.203 176.600 -0.006 0.000 1.022 81 K CA -0.289 55.994 56.287 -0.006 0.000 1.125 81 K CB 0.262 32.759 32.500 -0.005 0.000 0.855 81 K HN 0.132 nan 8.250 nan 0.000 0.524 82 L N 1.947 123.166 121.223 -0.006 0.000 1.978 82 L HA -0.243 4.059 4.340 -0.062 0.000 0.218 82 L C 1.664 178.530 176.870 -0.006 0.000 1.075 82 L CA 2.092 56.929 54.840 -0.006 0.000 0.767 82 L CB -0.389 41.664 42.059 -0.009 0.000 0.890 82 L HN 0.183 nan 8.230 nan 0.000 0.434 83 D N -0.684 119.712 120.400 -0.007 0.000 2.087 83 D HA -0.157 4.446 4.640 -0.062 0.000 0.192 83 D C -0.220 176.075 176.300 -0.008 0.000 0.993 83 D CA 2.374 56.370 54.000 -0.006 0.000 0.828 83 D CB -1.302 39.494 40.800 -0.007 0.000 0.968 83 D HN 0.344 nan 8.370 nan 0.000 0.448 84 P HA -0.079 nan 4.420 nan 0.000 0.215 84 P C 1.809 179.099 177.300 -0.016 0.000 1.153 84 P CA 0.773 63.865 63.100 -0.014 0.000 0.853 84 P CB 0.017 31.707 31.700 -0.015 0.000 0.788 85 I N -1.143 119.418 120.570 -0.015 0.000 2.127 85 I HA -0.223 3.910 4.170 -0.062 0.000 0.241 85 I C 2.168 178.279 176.117 -0.010 0.000 1.075 85 I CA 1.538 62.828 61.300 -0.017 0.000 1.334 85 I CB -0.702 37.290 38.000 -0.013 0.000 1.040 85 I HN -0.170 nan 8.210 nan 0.000 0.405 86 V N 0.608 120.519 119.914 -0.004 0.000 2.323 86 V HA -0.215 3.867 4.120 -0.062 0.000 0.244 86 V C 2.509 178.602 176.094 -0.002 0.000 1.041 86 V CA 1.681 63.981 62.300 0.000 0.000 1.025 86 V CB -0.764 31.062 31.823 0.004 0.000 0.656 86 V HN 0.347 nan 8.190 nan 0.000 0.451 87 R N 0.294 120.791 120.500 -0.005 0.000 2.081 87 R HA -0.153 4.149 4.340 -0.062 0.000 0.235 87 R C 2.255 178.551 176.300 -0.007 0.000 1.131 87 R CA 1.763 57.860 56.100 -0.005 0.000 0.960 87 R CB -0.481 29.815 30.300 -0.006 0.000 0.856 87 R HN 0.484 nan 8.270 nan 0.000 0.436 88 N N 0.784 119.478 118.700 -0.011 0.000 2.120 88 N HA -0.134 4.569 4.740 -0.062 0.000 0.188 88 N C 1.652 177.159 175.510 -0.004 0.000 1.024 88 N CA 1.563 54.605 53.050 -0.014 0.000 0.852 88 N CB -0.404 38.068 38.487 -0.025 0.000 1.003 88 N HN 0.227 nan 8.380 nan 0.000 0.424 89 A N 0.348 123.168 122.820 -0.000 0.000 1.883 89 A HA -0.124 4.159 4.320 -0.062 0.000 0.217 89 A C 2.402 179.996 177.584 0.016 0.000 1.186 89 A CA 1.638 53.687 52.037 0.020 0.000 0.624 89 A CB -0.867 18.142 19.000 0.016 0.000 0.822 89 A HN 0.123 nan 8.150 nan 0.000 0.444 90 V N -0.158 119.755 119.914 -0.002 0.000 2.358 90 V HA -0.235 3.848 4.120 -0.062 0.000 0.246 90 V C 2.599 178.680 176.094 -0.021 0.000 1.047 90 V CA 2.123 64.414 62.300 -0.016 0.000 1.035 90 V CB -0.848 30.969 31.823 -0.010 0.000 0.658 90 V HN 0.524 nan 8.190 nan 0.000 0.452 91 R N -0.138 120.355 120.500 -0.011 0.000 2.081 91 R HA -0.062 4.241 4.340 -0.062 0.000 0.235 91 R C 2.243 178.538 176.300 -0.009 0.000 1.131 91 R CA 1.578 57.671 56.100 -0.011 0.000 0.960 91 R CB -0.419 29.876 30.300 -0.008 0.000 0.856 91 R HN 0.430 nan 8.270 nan 0.000 0.436 92 I N 0.596 121.170 120.570 0.008 0.000 2.252 92 I HA -0.238 3.895 4.170 -0.062 0.000 0.245 92 I C 2.607 178.736 176.117 0.019 0.000 1.102 92 I CA 1.216 62.540 61.300 0.040 0.000 1.385 92 I CB -0.382 37.670 38.000 0.087 0.000 1.064 92 I HN 0.187 nan 8.210 nan 0.000 0.414 93 A N 0.754 123.530 122.820 -0.073 0.000 1.898 93 A HA -0.161 4.122 4.320 -0.062 0.000 0.216 93 A C 2.398 179.869 177.584 -0.188 0.000 1.181 93 A CA 1.223 53.063 52.037 -0.327 0.000 0.620 93 A CB -0.435 18.343 19.000 -0.370 0.000 0.819 93 A HN 0.242 nan 8.150 nan 0.000 0.442 94 R N -0.622 119.819 120.500 -0.099 0.000 2.096 94 R HA -0.122 4.181 4.340 -0.062 0.000 0.235 94 R C 2.366 178.638 176.300 -0.047 0.000 1.127 94 R CA 1.515 57.576 56.100 -0.066 0.000 0.968 94 R CB -0.528 29.748 30.300 -0.039 0.000 0.861 94 R HN 0.658 nan 8.270 nan 0.000 0.440 95 R N 0.523 121.005 120.500 -0.030 0.000 2.092 95 R HA -0.058 4.245 4.340 -0.062 0.000 0.231 95 R C 2.012 178.309 176.300 -0.004 0.000 1.119 95 R CA 1.433 57.526 56.100 -0.011 0.000 0.970 95 R CB -0.086 30.216 30.300 0.003 0.000 0.864 95 R HN 0.185 nan 8.270 nan 0.000 0.440 96 A N 0.394 123.211 122.820 -0.005 0.000 1.930 96 A HA 0.084 4.367 4.320 -0.062 0.000 0.215 96 A C 2.257 179.838 177.584 -0.006 0.000 1.176 96 A CA 1.104 53.154 52.037 0.022 0.000 0.632 96 A CB -0.455 18.599 19.000 0.089 0.000 0.819 96 A HN 0.483 nan 8.150 nan 0.000 0.445 97 A N -1.237 121.551 122.820 -0.054 0.000 1.930 97 A HA 0.331 4.614 4.320 -0.062 0.000 0.217 97 A C 2.275 179.835 177.584 -0.040 0.000 1.175 97 A CA 1.866 53.868 52.037 -0.060 0.000 0.627 97 A CB -1.189 17.750 19.000 -0.101 0.000 0.815 97 A HN 1.885 nan 8.150 nan 0.000 0.443 98 G N -0.632 108.148 108.800 -0.033 0.000 2.675 98 G HA2 -0.391 3.531 3.960 -0.062 0.000 0.312 98 G HA3 -0.391 3.531 3.960 -0.062 0.000 0.312 98 G C 0.707 175.588 174.900 -0.031 0.000 1.186 98 G CA 0.681 45.767 45.100 -0.024 0.000 0.965 98 G HN 0.529 nan 8.290 nan 0.000 0.548 99 E N 0.901 121.082 120.200 -0.031 0.000 2.472 99 E HA 0.217 4.530 4.350 -0.062 0.000 0.196 99 E C 0.962 177.531 176.600 -0.051 0.000 1.033 99 E CA -0.070 56.309 56.400 -0.035 0.000 0.886 99 E CB 0.306 29.990 29.700 -0.027 0.000 0.944 99 E HN 0.223 nan 8.360 nan 0.000 0.492 100 K N 0.917 121.280 120.400 -0.061 0.000 2.149 100 K HA 0.215 4.498 4.320 -0.062 0.000 0.245 100 K C -0.093 176.432 176.600 -0.125 0.000 1.024 100 K CA -0.044 56.188 56.287 -0.091 0.000 0.899 100 K CB 0.433 32.883 32.500 -0.084 0.000 1.038 100 K HN -0.068 nan 8.250 nan 0.000 0.496 101 L N 1.172 122.278 121.223 -0.195 0.000 2.395 101 L HA 0.314 4.617 4.340 -0.062 0.000 0.269 101 L C -0.472 176.212 176.870 -0.310 0.000 1.133 101 L CA -0.856 53.826 54.840 -0.263 0.000 0.812 101 L CB 0.993 42.786 42.059 -0.443 0.000 1.125 101 L HN 0.148 nan 8.230 nan 0.000 0.452 102 V N 3.162 122.962 119.914 -0.189 0.000 2.407 102 V HA 0.401 4.484 4.120 -0.062 0.000 0.291 102 V C -0.562 175.595 176.094 0.105 0.000 1.018 102 V CA -0.435 61.793 62.300 -0.121 0.000 0.842 102 V CB 1.406 33.181 31.823 -0.081 0.000 0.996 102 V HN 0.325 nan 8.190 nan 0.000 0.426 103 F N 2.360 122.263 119.950 -0.078 0.000 2.443 103 F HA 0.682 5.173 4.527 -0.061 0.000 0.335 103 F C 0.979 176.727 175.800 -0.086 0.000 1.104 103 F CA -1.554 56.402 58.000 -0.073 0.000 1.013 103 F CB 1.758 40.719 39.000 -0.065 0.000 1.136 103 F HN 0.540 nan 8.300 nan 0.000 0.470 104 G N 1.595 110.442 108.800 0.078 0.000 2.361 104 G HA2 0.236 4.159 3.960 -0.062 0.000 0.260 104 G HA3 0.236 4.159 3.960 -0.062 0.000 0.260 104 G C -0.848 174.014 174.900 -0.063 0.000 1.261 104 G CA -0.258 44.833 45.100 -0.016 0.000 0.897 104 G HN 0.513 nan 8.290 nan 0.000 0.499 105 D N 2.092 122.480 120.400 -0.020 0.000 2.359 105 D HA 0.349 4.952 4.640 -0.062 0.000 0.230 105 D C -0.114 176.195 176.300 0.016 0.000 1.118 105 D CA -0.370 53.636 54.000 0.009 0.000 0.844 105 D CB 0.619 41.468 40.800 0.082 0.000 1.059 105 D HN 0.192 nan 8.370 nan 0.000 0.493 106 I N 3.277 123.824 120.570 -0.039 0.000 2.418 106 I HA 0.461 4.594 4.170 -0.062 0.000 0.287 106 I C 0.937 177.159 176.117 0.175 0.000 1.008 106 I CA -0.898 60.433 61.300 0.052 0.000 1.104 106 I CB 2.090 40.131 38.000 0.068 0.000 1.264 106 I HN 0.337 nan 8.210 nan 0.000 0.438 107 G N 6.553 115.234 108.800 -0.199 0.000 2.531 107 G HA2 0.662 4.585 3.960 -0.062 0.000 0.313 107 G HA3 0.662 4.585 3.960 -0.062 0.000 0.313 107 G C -2.750 171.877 174.900 -0.454 0.000 1.238 107 G CA -1.281 43.445 45.100 -0.623 0.000 0.994 107 G HN 0.295 nan 8.290 nan 0.000 0.493 108 P HA 0.129 nan 4.420 nan 0.000 0.277 108 P C 0.802 177.939 177.300 -0.272 0.000 1.271 108 P CA 0.168 62.799 63.100 -0.782 0.000 0.795 108 P CB 1.029 32.086 31.700 -1.071 0.000 1.101 109 T N -5.226 109.275 114.554 -0.089 0.000 3.054 109 T HA 0.212 4.525 4.350 -0.062 0.000 0.259 109 T C 1.391 176.084 174.700 -0.012 0.000 1.092 109 T CA 0.893 62.980 62.100 -0.022 0.000 1.121 109 T CB -1.042 67.869 68.868 0.072 0.000 0.912 109 T HN 0.705 nan 8.240 nan 0.000 0.489 110 G N 0.995 109.781 108.800 -0.023 0.000 2.176 110 G HA2 -0.180 3.743 3.960 -0.062 0.000 0.253 110 G HA3 -0.180 3.743 3.960 -0.062 0.000 0.253 110 G C -0.255 174.665 174.900 0.033 0.000 0.979 110 G CA -0.050 45.051 45.100 0.000 0.000 0.641 110 G HN 0.577 nan 8.290 nan 0.000 0.530 111 E N 0.173 120.428 120.200 0.092 0.000 2.151 111 E HA 0.592 4.905 4.350 -0.062 0.000 0.275 111 E C 0.083 176.816 176.600 0.222 0.000 0.936 111 E CA -0.786 55.689 56.400 0.124 0.000 0.777 111 E CB 1.643 31.404 29.700 0.101 0.000 1.108 111 E HN 0.153 nan 8.360 nan 0.000 0.401 112 L N 4.489 125.790 121.223 0.131 0.000 2.395 112 L HA 0.312 4.615 4.340 -0.062 0.000 0.269 112 L C -2.114 174.857 176.870 0.168 0.000 1.133 112 L CA -1.761 53.151 54.840 0.121 0.000 0.812 112 L CB -0.223 41.849 42.059 0.022 0.000 1.125 112 L HN 0.233 nan 8.230 nan 0.000 0.452 113 P HA 0.037 nan 4.420 nan 0.000 0.272 113 P C -1.041 176.222 177.300 -0.062 0.000 1.223 113 P CA -0.299 62.903 63.100 0.170 0.000 0.784 113 P CB 0.239 32.009 31.700 0.117 0.000 0.923 114 Y N 5.484 125.725 120.300 -0.099 0.000 2.597 114 Y HA 0.094 4.607 4.550 -0.063 0.000 0.336 114 Y C -1.334 174.449 175.900 -0.194 0.000 1.216 114 Y CA -1.313 56.718 58.100 -0.114 0.000 1.463 114 Y CB 0.272 38.696 38.460 -0.060 0.000 1.303 114 Y HN 0.383 nan 8.280 nan 0.000 0.576 115 P HA -0.010 nan 4.420 nan 0.000 0.255 115 P C 0.986 178.024 177.300 -0.436 0.000 1.248 115 P CA 0.778 63.224 63.100 -1.090 0.000 0.807 115 P CB 0.284 31.374 31.700 -1.018 0.000 1.150 116 L N -1.269 119.752 121.223 -0.337 0.000 2.141 116 L HA 0.043 4.345 4.340 -0.062 0.000 0.209 116 L C 1.730 178.544 176.870 -0.094 0.000 1.094 116 L CA 1.437 56.166 54.840 -0.184 0.000 0.763 116 L CB -0.840 41.108 42.059 -0.186 0.000 0.908 116 L HN 0.106 nan 8.230 nan 0.000 0.437 117 G N -1.501 107.260 108.800 -0.065 0.000 3.252 117 G HA2 0.327 4.250 3.960 -0.062 0.000 0.181 117 G HA3 0.327 4.250 3.960 -0.062 0.000 0.181 117 G C 0.189 175.152 174.900 0.106 0.000 1.187 117 G CA 0.501 45.609 45.100 0.013 0.000 0.886 117 G HN 0.069 nan 8.290 nan 0.000 0.615 118 S N -1.305 114.442 115.700 0.078 0.000 2.701 118 S HA 0.267 4.700 4.470 -0.062 0.000 0.242 118 S C 0.199 174.776 174.600 -0.038 0.000 1.025 118 S CA -0.038 58.216 58.200 0.090 0.000 1.016 118 S CB 0.391 63.598 63.200 0.011 0.000 0.977 118 S HN 0.395 nan 8.310 nan 0.000 0.546 119 T N 3.449 117.950 114.554 -0.090 0.000 2.771 119 T HA 0.527 4.840 4.350 -0.062 0.000 0.291 119 T C -0.149 174.419 174.700 -0.220 0.000 0.954 119 T CA -0.367 61.545 62.100 -0.312 0.000 1.045 119 T CB 0.901 69.337 68.868 -0.721 0.000 0.917 119 T HN 0.279 nan 8.240 nan 0.000 0.484 120 L N 2.613 123.710 121.223 -0.211 0.000 2.399 120 L HA 0.403 4.706 4.340 -0.062 0.000 0.265 120 L C 1.537 178.438 176.870 0.051 0.000 1.089 120 L CA -0.825 54.004 54.840 -0.018 0.000 0.802 120 L CB 0.531 42.577 42.059 -0.023 0.000 1.180 120 L HN 0.613 nan 8.230 nan 0.000 0.454 121 F N 1.515 121.551 119.950 0.145 0.000 2.087 121 F HA -0.318 4.173 4.527 -0.060 0.000 0.299 121 F C 2.336 178.275 175.800 0.232 0.000 1.100 121 F CA 2.272 60.438 58.000 0.277 0.000 1.226 121 F CB 0.064 39.171 39.000 0.178 0.000 0.983 121 F HN 0.693 nan 8.300 nan 0.000 0.479 122 E N 0.597 120.902 120.200 0.175 0.000 2.097 122 E HA -0.288 4.025 4.350 -0.062 0.000 0.196 122 E C 2.163 178.767 176.600 0.006 0.000 1.000 122 E CA 1.944 58.393 56.400 0.081 0.000 0.804 122 E CB -0.517 29.244 29.700 0.102 0.000 0.740 122 E HN 0.679 nan 8.360 nan 0.000 0.454 123 E N -1.187 118.959 120.200 -0.089 0.000 2.072 123 E HA -0.161 4.152 4.350 -0.062 0.000 0.191 123 E C 1.929 178.428 176.600 -0.170 0.000 0.985 123 E CA 1.008 57.308 56.400 -0.167 0.000 0.801 123 E CB -0.273 29.256 29.700 -0.284 0.000 0.750 123 E HN 0.402 nan 8.360 nan 0.000 0.452 124 F N -0.399 119.458 119.950 -0.154 0.000 2.102 124 F HA -0.237 4.252 4.527 -0.062 0.000 0.298 124 F C 2.377 178.070 175.800 -0.179 0.000 1.105 124 F CA 1.146 59.029 58.000 -0.195 0.000 1.239 124 F CB -0.379 38.598 39.000 -0.038 0.000 0.991 124 F HN 0.178 nan 8.300 nan 0.000 0.474 125 Y N 1.367 121.586 120.300 -0.136 0.000 2.097 125 Y HA -0.278 4.236 4.550 -0.060 0.000 0.282 125 Y C 2.251 178.134 175.900 -0.028 0.000 1.152 125 Y CA 1.997 60.013 58.100 -0.141 0.000 1.136 125 Y CB -0.648 37.622 38.460 -0.317 0.000 0.975 125 Y HN 0.089 nan 8.280 nan 0.000 0.498 126 E N -0.366 119.792 120.200 -0.069 0.000 2.153 126 E HA -0.234 4.079 4.350 -0.062 0.000 0.194 126 E C 1.940 178.431 176.600 -0.182 0.000 0.988 126 E CA 1.114 57.433 56.400 -0.135 0.000 0.811 126 E CB -0.275 29.414 29.700 -0.019 0.000 0.746 126 E HN 0.530 nan 8.360 nan 0.000 0.466 127 N N 0.234 118.802 118.700 -0.221 0.000 2.058 127 N HA -0.177 4.526 4.740 -0.062 0.000 0.191 127 N C 1.413 176.744 175.510 -0.298 0.000 1.037 127 N CA 1.379 54.243 53.050 -0.310 0.000 0.848 127 N CB -0.152 38.048 38.487 -0.478 0.000 1.021 127 N HN -0.005 nan 8.380 nan 0.000 0.422 128 F N 0.821 120.746 119.950 -0.042 0.000 2.186 128 F HA 0.121 4.611 4.527 -0.062 0.000 0.299 128 F C 2.563 178.327 175.800 -0.060 0.000 1.090 128 F CA 0.712 58.710 58.000 -0.003 0.000 1.307 128 F CB -0.687 38.308 39.000 -0.008 0.000 1.019 128 F HN 0.078 nan 8.300 nan 0.000 0.489 129 R N 0.799 121.257 120.500 -0.070 0.000 2.091 129 R HA -0.240 4.063 4.340 -0.062 0.000 0.238 129 R C 2.237 178.509 176.300 -0.048 0.000 1.136 129 R CA 2.020 58.034 56.100 -0.143 0.000 0.959 129 R CB -0.442 29.632 30.300 -0.377 0.000 0.856 129 R HN 0.405 nan 8.270 nan 0.000 0.437 130 E N -0.823 119.345 120.200 -0.054 0.000 2.085 130 E HA -0.169 4.144 4.350 -0.062 0.000 0.194 130 E C 1.432 178.034 176.600 0.005 0.000 0.994 130 E CA 1.897 58.281 56.400 -0.028 0.000 0.801 130 E CB 0.030 29.705 29.700 -0.043 0.000 0.743 130 E HN 0.339 nan 8.360 nan 0.000 0.453 131 T N 0.132 114.707 114.554 0.035 0.000 2.857 131 T HA -0.080 4.233 4.350 -0.062 0.000 0.266 131 T C 1.884 176.617 174.700 0.055 0.000 1.048 131 T CA 1.033 63.166 62.100 0.054 0.000 1.139 131 T CB -0.059 68.867 68.868 0.097 0.000 0.874 131 T HN 0.023 nan 8.240 nan 0.000 0.455 132 V N 1.748 121.711 119.914 0.083 0.000 2.332 132 V HA -0.200 3.883 4.120 -0.062 0.000 0.248 132 V C 2.458 178.569 176.094 0.028 0.000 1.055 132 V CA 1.701 64.036 62.300 0.058 0.000 1.038 132 V CB -0.616 31.265 31.823 0.098 0.000 0.651 132 V HN 0.565 nan 8.190 nan 0.000 0.450 133 E N 0.018 120.231 120.200 0.022 0.000 2.058 133 E HA -0.235 4.078 4.350 -0.062 0.000 0.194 133 E C 2.161 178.768 176.600 0.010 0.000 0.997 133 E CA 1.785 58.193 56.400 0.013 0.000 0.801 133 E CB -0.279 29.425 29.700 0.007 0.000 0.746 133 E HN 0.571 nan 8.360 nan 0.000 0.450 134 I N 0.684 121.260 120.570 0.009 0.000 2.163 134 I HA -0.318 3.815 4.170 -0.062 0.000 0.243 134 I C 2.580 178.700 176.117 0.005 0.000 1.085 134 I CA 1.237 62.541 61.300 0.006 0.000 1.347 134 I CB -0.281 37.722 38.000 0.005 0.000 1.044 134 I HN 0.148 nan 8.210 nan 0.000 0.408 135 M N -0.116 119.486 119.600 0.004 0.000 2.117 135 M HA -0.179 4.264 4.480 -0.062 0.000 0.262 135 M C 2.403 178.704 176.300 0.001 0.000 1.065 135 M CA 1.535 56.834 55.300 -0.001 0.000 1.114 135 M CB -0.439 32.153 32.600 -0.014 0.000 1.361 135 M HN 0.098 nan 8.290 nan 0.000 0.408 136 V N 0.402 120.319 119.914 0.004 0.000 2.358 136 V HA -0.241 3.842 4.120 -0.062 0.000 0.246 136 V C 2.028 178.128 176.094 0.010 0.000 1.047 136 V CA 1.888 64.192 62.300 0.008 0.000 1.035 136 V CB -0.744 31.086 31.823 0.012 0.000 0.658 136 V HN 0.476 nan 8.190 nan 0.000 0.452 137 E N -0.175 120.030 120.200 0.008 0.000 2.085 137 E HA -0.211 4.102 4.350 -0.062 0.000 0.194 137 E C 2.075 178.678 176.600 0.006 0.000 0.994 137 E CA 1.204 57.609 56.400 0.007 0.000 0.801 137 E CB -0.097 29.606 29.700 0.006 0.000 0.743 137 E HN 0.541 nan 8.360 nan 0.000 0.453 138 E N -0.582 119.620 120.200 0.004 0.000 2.511 138 E HA -0.002 4.311 4.350 -0.062 0.000 0.196 138 E C 0.877 177.479 176.600 0.002 0.000 1.066 138 E CA 0.659 57.060 56.400 0.001 0.000 0.871 138 E CB 0.653 30.352 29.700 -0.001 0.000 0.863 138 E HN 0.385 nan 8.360 nan 0.000 0.520 139 G N 1.571 110.375 108.800 0.007 0.000 2.165 139 G HA2 -0.271 3.652 3.960 -0.062 0.000 0.226 139 G HA3 -0.271 3.652 3.960 -0.062 0.000 0.226 139 G C 0.525 175.435 174.900 0.017 0.000 1.035 139 G CA 0.260 45.366 45.100 0.011 0.000 0.744 139 G HN 0.236 nan 8.290 nan 0.000 0.501 140 V N -2.519 117.407 119.914 0.021 0.000 2.999 140 V HA 0.452 4.535 4.120 -0.062 0.000 0.307 140 V C 1.030 177.168 176.094 0.073 0.000 1.084 140 V CA 0.507 62.834 62.300 0.044 0.000 1.155 140 V CB 1.094 32.940 31.823 0.038 0.000 0.975 140 V HN 0.124 nan 8.190 nan 0.000 0.490 141 D N 2.103 122.589 120.400 0.143 0.000 2.339 141 D HA 0.379 4.981 4.640 -0.062 0.000 0.217 141 D C 0.685 177.107 176.300 0.204 0.000 1.050 141 D CA 1.359 55.467 54.000 0.180 0.000 0.856 141 D CB 0.826 41.742 40.800 0.194 0.000 0.922 141 D HN 1.073 nan 8.370 nan 0.000 0.518 142 G N -0.008 108.849 108.800 0.096 0.000 2.316 142 G HA2 0.415 4.338 3.960 -0.062 0.000 0.296 142 G HA3 0.415 4.338 3.960 -0.062 0.000 0.296 142 G C -1.841 172.886 174.900 -0.289 0.000 1.399 142 G CA -0.845 44.101 45.100 -0.257 0.000 0.833 142 G HN 0.027 nan 8.290 nan 0.000 0.565 143 I N 0.629 120.960 120.570 -0.398 0.000 2.569 143 I HA 0.522 4.654 4.170 -0.062 0.000 0.290 143 I C -0.833 174.980 176.117 -0.507 0.000 1.088 143 I CA -0.774 60.283 61.300 -0.405 0.000 1.047 143 I CB 2.293 40.041 38.000 -0.421 0.000 1.237 143 I HN 0.543 nan 8.210 nan 0.000 0.421 144 I N 5.694 125.988 120.570 -0.459 0.000 2.406 144 I HA 0.432 4.565 4.170 -0.062 0.000 0.290 144 I C -1.302 174.531 176.117 -0.474 0.000 0.999 144 I CA -0.465 60.589 61.300 -0.410 0.000 1.124 144 I CB 1.224 39.084 38.000 -0.234 0.000 1.289 144 I HN 0.374 nan 8.210 nan 0.000 0.441 145 F N 6.873 126.686 119.950 -0.229 0.000 2.368 145 F HA 0.335 4.826 4.527 -0.061 0.000 0.362 145 F C 0.558 176.343 175.800 -0.024 0.000 1.137 145 F CA -0.479 57.395 58.000 -0.209 0.000 1.161 145 F CB 0.571 39.167 39.000 -0.674 0.000 1.265 145 F HN 0.382 nan 8.300 nan 0.000 0.530 146 E N 1.453 121.862 120.200 0.348 0.000 2.266 146 E HA 0.186 4.499 4.350 -0.062 0.000 0.277 146 E C 0.517 177.452 176.600 0.557 0.000 1.018 146 E CA -0.087 56.559 56.400 0.410 0.000 0.840 146 E CB 1.343 31.290 29.700 0.412 0.000 1.082 146 E HN 0.675 nan 8.360 nan 0.000 0.395 147 T N 0.818 115.613 114.554 0.402 0.000 4.096 147 T HA -0.232 4.081 4.350 -0.062 0.000 0.343 147 T C 0.038 174.817 174.700 0.132 0.000 0.756 147 T CA 0.577 62.828 62.100 0.251 0.000 1.914 147 T CB -1.918 67.136 68.868 0.310 0.000 1.873 147 T HN 0.282 nan 8.240 nan 0.000 0.850 148 F N 0.962 120.868 119.950 -0.074 0.000 2.399 148 F HA 0.489 4.979 4.527 -0.062 0.000 0.342 148 F C 1.575 177.225 175.800 -0.251 0.000 1.106 148 F CA -0.459 57.443 58.000 -0.163 0.000 1.196 148 F CB 1.451 40.310 39.000 -0.235 0.000 1.163 148 F HN 0.036 nan 8.300 nan 0.000 0.547 149 S N -0.100 115.536 115.700 -0.108 0.000 2.526 149 S HA 0.043 4.476 4.470 -0.062 0.000 0.220 149 S C -0.484 174.060 174.600 -0.094 0.000 1.017 149 S CA -0.184 57.928 58.200 -0.147 0.000 0.930 149 S CB 0.017 63.153 63.200 -0.107 0.000 0.856 149 S HN 0.690 nan 8.310 nan 0.000 0.497 150 D N 0.606 120.990 120.400 -0.026 0.000 2.649 150 D HA 0.364 4.967 4.640 -0.062 0.000 0.249 150 D C 1.143 177.495 176.300 0.087 0.000 1.112 150 D CA -0.572 53.455 54.000 0.045 0.000 0.850 150 D CB 1.049 41.887 40.800 0.065 0.000 1.399 150 D HN 0.118 nan 8.370 nan 0.000 0.503 151 I N 1.517 122.166 120.570 0.131 0.000 2.493 151 I HA -0.006 4.127 4.170 -0.062 0.000 0.254 151 I C 1.565 177.842 176.117 0.267 0.000 1.160 151 I CA 0.438 61.892 61.300 0.256 0.000 1.445 151 I CB -0.219 37.974 38.000 0.322 0.000 1.086 151 I HN 0.355 nan 8.210 nan 0.000 0.433 152 L N 1.525 122.876 121.223 0.213 0.000 2.072 152 L HA -0.115 4.188 4.340 -0.062 0.000 0.205 152 L C 2.547 179.525 176.870 0.180 0.000 1.079 152 L CA 1.872 56.863 54.840 0.251 0.000 0.752 152 L CB -0.814 41.454 42.059 0.348 0.000 0.906 152 L HN 0.381 nan 8.230 nan 0.000 0.436 153 E N -0.877 119.294 120.200 -0.049 0.000 2.106 153 E HA -0.246 4.067 4.350 -0.062 0.000 0.192 153 E C 2.163 178.715 176.600 -0.080 0.000 0.984 153 E CA 1.235 57.420 56.400 -0.357 0.000 0.806 153 E CB -0.153 29.210 29.700 -0.561 0.000 0.750 153 E HN 0.421 nan 8.360 nan 0.000 0.458 154 L N 1.582 122.799 121.223 -0.009 0.000 2.093 154 L HA -0.122 4.181 4.340 -0.062 0.000 0.208 154 L C 2.262 179.038 176.870 -0.156 0.000 1.085 154 L CA 1.842 56.447 54.840 -0.392 0.000 0.755 154 L CB -0.420 41.413 42.059 -0.377 0.000 0.904 154 L HN -0.015 nan 8.230 nan 0.000 0.435 155 K N -0.681 119.856 120.400 0.228 0.000 2.057 155 K HA -0.146 4.137 4.320 -0.062 0.000 0.207 155 K C 1.999 178.756 176.600 0.261 0.000 1.049 155 K CA 1.269 57.723 56.287 0.279 0.000 0.931 155 K CB -0.208 32.434 32.500 0.237 0.000 0.714 155 K HN 0.416 nan 8.250 nan 0.000 0.440 156 A N 1.073 124.054 122.820 0.269 0.000 1.902 156 A HA -0.117 4.165 4.320 -0.062 0.000 0.217 156 A C 2.333 179.930 177.584 0.022 0.000 1.181 156 A CA 1.894 53.996 52.037 0.109 0.000 0.623 156 A CB -0.854 18.067 19.000 -0.131 0.000 0.818 156 A HN 0.491 nan 8.150 nan 0.000 0.443 157 A N -0.027 122.547 122.820 -0.410 0.000 1.877 157 A HA -0.040 4.243 4.320 -0.062 0.000 0.216 157 A C 2.342 179.434 177.584 -0.821 0.000 1.186 157 A CA 2.455 53.834 52.037 -1.098 0.000 0.620 157 A CB -1.320 16.184 19.000 -2.494 0.000 0.822 157 A HN 1.145 nan 8.150 nan 0.000 0.443 158 V N -2.611 116.950 119.914 -0.588 0.000 2.515 158 V HA -0.123 3.960 4.120 -0.062 0.000 0.250 158 V C 2.178 178.297 176.094 0.041 0.000 1.058 158 V CA 1.529 63.723 62.300 -0.176 0.000 1.064 158 V CB -0.945 30.869 31.823 -0.014 0.000 0.675 158 V HN 0.352 nan 8.190 nan 0.000 0.461 159 L N 1.042 122.348 121.223 0.138 0.000 2.056 159 L HA 0.031 4.334 4.340 -0.062 0.000 0.207 159 L C 2.794 179.884 176.870 0.367 0.000 1.078 159 L CA 2.523 57.536 54.840 0.288 0.000 0.749 159 L CB -1.456 40.881 42.059 0.463 0.000 0.901 159 L HN 0.443 nan 8.230 nan 0.000 0.433 160 A N -0.470 122.537 122.820 0.312 0.000 1.902 160 A HA -0.146 4.137 4.320 -0.062 0.000 0.217 160 A C 2.470 180.101 177.584 0.077 0.000 1.181 160 A CA 1.832 53.890 52.037 0.035 0.000 0.623 160 A CB -0.702 18.133 19.000 -0.275 0.000 0.818 160 A HN 0.476 nan 8.150 nan 0.000 0.443 161 A N -0.508 122.390 122.820 0.129 0.000 1.877 161 A HA -0.139 4.144 4.320 -0.062 0.000 0.216 161 A C 2.190 179.836 177.584 0.103 0.000 1.186 161 A CA 2.050 54.179 52.037 0.153 0.000 0.620 161 A CB -0.423 18.742 19.000 0.275 0.000 0.822 161 A HN 0.391 nan 8.150 nan 0.000 0.443 162 R N -0.076 120.485 120.500 0.102 0.000 2.148 162 R HA -0.047 4.256 4.340 -0.062 0.000 0.227 162 R C 1.747 178.092 176.300 0.076 0.000 1.103 162 R CA 1.607 57.747 56.100 0.068 0.000 0.983 162 R CB -0.524 29.803 30.300 0.046 0.000 0.874 162 R HN 0.539 nan 8.270 nan 0.000 0.451 163 E N -0.971 119.302 120.200 0.123 0.000 2.150 163 E HA -0.065 4.248 4.350 -0.062 0.000 0.193 163 E C 1.710 178.367 176.600 0.096 0.000 0.985 163 E CA 1.019 57.502 56.400 0.138 0.000 0.814 163 E CB 0.062 29.919 29.700 0.260 0.000 0.752 163 E HN 0.104 nan 8.360 nan 0.000 0.466 164 V N -0.829 119.131 119.914 0.077 0.000 2.346 164 V HA -0.012 4.070 4.120 -0.062 0.000 0.244 164 V C 1.008 177.128 176.094 0.043 0.000 1.037 164 V CA 1.271 63.602 62.300 0.052 0.000 1.029 164 V CB 0.123 31.971 31.823 0.041 0.000 0.663 164 V HN 0.150 nan 8.190 nan 0.000 0.454 165 S N -1.354 114.371 115.700 0.041 0.000 2.572 165 S HA 0.437 4.870 4.470 -0.062 0.000 0.274 165 S C 0.134 174.751 174.600 0.028 0.000 1.150 165 S CA -0.744 57.475 58.200 0.032 0.000 0.944 165 S CB 1.567 64.784 63.200 0.027 0.000 1.071 165 S HN 0.291 nan 8.310 nan 0.000 0.479 166 R N 1.946 122.460 120.500 0.023 0.000 2.317 166 R HA 0.190 4.493 4.340 -0.062 0.000 0.208 166 R C -0.105 176.207 176.300 0.020 0.000 0.914 166 R CA 0.234 56.344 56.100 0.016 0.000 1.060 166 R CB 0.132 30.438 30.300 0.011 0.000 1.015 166 R HN 0.571 nan 8.270 nan 0.000 0.498 167 D N -0.116 120.301 120.400 0.028 0.000 2.417 167 D HA 0.003 4.606 4.640 -0.062 0.000 0.207 167 D C 0.347 176.679 176.300 0.054 0.000 1.075 167 D CA 0.212 54.237 54.000 0.041 0.000 0.851 167 D CB 0.678 41.502 40.800 0.040 0.000 0.976 167 D HN -0.073 nan 8.370 nan 0.000 0.505 168 V N 1.360 121.297 119.914 0.038 0.000 2.649 168 V HA 0.143 4.226 4.120 -0.062 0.000 0.292 168 V C -0.477 175.641 176.094 0.040 0.000 1.055 168 V CA -0.617 61.708 62.300 0.041 0.000 1.023 168 V CB 0.843 32.671 31.823 0.008 0.000 0.992 168 V HN -0.095 nan 8.190 nan 0.000 0.480 169 F N 7.196 127.085 119.950 -0.102 0.000 2.506 169 F HA 0.434 4.925 4.527 -0.061 0.000 0.371 169 F C -0.111 175.553 175.800 -0.227 0.000 1.078 169 F CA -0.026 57.889 58.000 -0.142 0.000 1.195 169 F CB 0.349 39.231 39.000 -0.196 0.000 1.099 169 F HN 0.355 nan 8.300 nan 0.000 0.548 170 L N 8.029 128.963 121.223 -0.482 0.000 2.333 170 L HA 0.513 4.816 4.340 -0.062 0.000 0.280 170 L C -0.621 176.050 176.870 -0.332 0.000 1.004 170 L CA -0.701 53.951 54.840 -0.313 0.000 0.820 170 L CB 1.759 43.737 42.059 -0.136 0.000 1.247 170 L HN 0.488 nan 8.230 nan 0.000 0.416 171 I N 2.609 123.052 120.570 -0.212 0.000 2.433 171 I HA 0.624 4.757 4.170 -0.062 0.000 0.292 171 I C -0.089 176.013 176.117 -0.024 0.000 1.001 171 I CA -0.548 60.697 61.300 -0.091 0.000 1.119 171 I CB 2.123 40.082 38.000 -0.068 0.000 1.289 171 I HN 0.617 nan 8.210 nan 0.000 0.438 172 A N 5.785 128.658 122.820 0.088 0.000 2.319 172 A HA 0.635 4.918 4.320 -0.062 0.000 0.310 172 A C -1.048 176.739 177.584 0.340 0.000 1.152 172 A CA -0.373 51.715 52.037 0.086 0.000 0.783 172 A CB 0.461 19.438 19.000 -0.037 0.000 1.184 172 A HN 0.838 nan 8.150 nan 0.000 0.474 173 H N 1.634 120.724 119.070 0.034 0.000 2.524 173 H HA 0.612 5.131 4.556 -0.062 0.000 0.353 173 H C -0.635 174.575 175.328 -0.197 0.000 1.136 173 H CA -0.795 55.281 56.048 0.046 0.000 1.193 173 H CB 2.000 31.824 29.762 0.103 0.000 1.558 173 H HN 0.608 nan 8.280 nan 0.000 0.515 174 M N 1.258 120.656 119.600 -0.337 0.000 2.644 174 M HA 0.244 4.686 4.480 -0.062 0.000 0.304 174 M C -0.378 175.625 176.300 -0.495 0.000 1.215 174 M CA -0.674 54.243 55.300 -0.638 0.000 0.871 174 M CB 2.762 34.539 32.600 -1.371 0.000 1.740 174 M HN 0.443 nan 8.290 nan 0.000 0.464 175 T N 1.500 115.741 114.554 -0.522 0.000 2.823 175 T HA 0.737 5.050 4.350 -0.062 0.000 0.279 175 T C -1.471 172.915 174.700 -0.522 0.000 0.998 175 T CA -0.324 61.591 62.100 -0.308 0.000 0.994 175 T CB 0.451 69.254 68.868 -0.110 0.000 0.960 175 T HN 0.349 nan 8.240 nan 0.000 0.448 176 F N 3.028 122.968 119.950 -0.017 0.000 2.538 176 F HA 0.463 4.953 4.527 -0.062 0.000 0.325 176 F C 0.668 176.480 175.800 0.019 0.000 1.066 176 F CA -1.058 56.942 58.000 -0.000 0.000 0.946 176 F CB 1.361 40.369 39.000 0.013 0.000 1.199 176 F HN 0.590 nan 8.300 nan 0.000 0.473 177 D N -0.028 120.494 120.400 0.205 0.000 2.478 177 D HA 0.105 4.708 4.640 -0.062 0.000 0.269 177 D C 0.849 177.226 176.300 0.129 0.000 1.232 177 D CA -0.339 53.739 54.000 0.130 0.000 1.059 177 D CB 0.361 41.215 40.800 0.091 0.000 1.104 177 D HN 0.502 nan 8.370 nan 0.000 0.566 178 E N -0.375 119.879 120.200 0.090 0.000 2.171 178 E HA -0.174 4.139 4.350 -0.062 0.000 0.197 178 E C 1.373 178.014 176.600 0.068 0.000 0.997 178 E CA 0.997 57.440 56.400 0.072 0.000 0.810 178 E CB -0.176 29.557 29.700 0.054 0.000 0.738 178 E HN 0.437 nan 8.360 nan 0.000 0.467 179 K N -0.193 120.251 120.400 0.073 0.000 2.487 179 K HA 0.054 4.336 4.320 -0.062 0.000 0.192 179 K C 0.988 177.632 176.600 0.073 0.000 1.027 179 K CA 0.626 56.951 56.287 0.064 0.000 1.054 179 K CB 0.288 32.824 32.500 0.061 0.000 0.824 179 K HN 0.276 nan 8.250 nan 0.000 0.510 180 G N 2.226 111.085 108.800 0.097 0.000 2.198 180 G HA2 -0.300 3.623 3.960 -0.062 0.000 0.257 180 G HA3 -0.300 3.623 3.960 -0.062 0.000 0.257 180 G C -0.313 174.697 174.900 0.184 0.000 1.042 180 G CA 0.095 45.238 45.100 0.072 0.000 0.791 180 G HN 0.334 nan 8.290 nan 0.000 0.502 181 R N -0.212 120.458 120.500 0.284 0.000 2.686 181 R HA 0.650 4.953 4.340 -0.062 0.000 0.283 181 R C 0.551 176.995 176.300 0.241 0.000 0.978 181 R CA -0.147 56.136 56.100 0.304 0.000 0.897 181 R CB 1.731 32.122 30.300 0.153 0.000 1.192 181 R HN 0.442 nan 8.270 nan 0.000 0.457 182 S N 1.341 117.110 115.700 0.116 0.000 2.634 182 S HA 0.072 4.505 4.470 -0.062 0.000 0.261 182 S C 1.159 175.743 174.600 -0.028 0.000 1.271 182 S CA -0.663 57.458 58.200 -0.131 0.000 0.985 182 S CB 0.667 63.696 63.200 -0.285 0.000 0.968 182 S HN 0.614 nan 8.310 nan 0.000 0.568 183 L N 1.216 122.410 121.223 -0.048 0.000 2.081 183 L HA -0.060 4.243 4.340 -0.062 0.000 0.212 183 L C 2.207 179.098 176.870 0.035 0.000 1.080 183 L CA 2.630 57.469 54.840 -0.001 0.000 0.754 183 L CB -1.258 40.795 42.059 -0.010 0.000 0.893 183 L HN 1.032 nan 8.230 nan 0.000 0.433 184 T N -3.814 110.769 114.554 0.049 0.000 3.223 184 T HA 0.521 4.834 4.350 -0.062 0.000 0.259 184 T C 1.161 175.905 174.700 0.073 0.000 1.015 184 T CA 0.090 62.252 62.100 0.103 0.000 0.908 184 T CB -0.048 68.949 68.868 0.215 0.000 1.054 184 T HN 0.593 nan 8.240 nan 0.000 0.567 185 G N 0.973 109.808 108.800 0.058 0.000 2.176 185 G HA2 -0.225 3.697 3.960 -0.062 0.000 0.232 185 G HA3 -0.225 3.697 3.960 -0.062 0.000 0.232 185 G C 0.114 175.062 174.900 0.080 0.000 0.986 185 G CA -0.146 44.990 45.100 0.060 0.000 0.643 185 G HN 0.656 nan 8.290 nan 0.000 0.522 186 T N 2.155 116.767 114.554 0.097 0.000 2.832 186 T HA 0.496 4.808 4.350 -0.062 0.000 0.296 186 T C 0.270 175.160 174.700 0.317 0.000 0.968 186 T CA 0.550 62.748 62.100 0.164 0.000 1.107 186 T CB 1.444 70.403 68.868 0.152 0.000 0.916 186 T HN 0.599 nan 8.240 nan 0.000 0.517 187 D N 2.744 123.302 120.400 0.262 0.000 2.385 187 D HA 0.359 4.962 4.640 -0.062 0.000 0.254 187 D C -2.024 174.388 176.300 0.187 0.000 1.053 187 D CA -2.468 51.657 54.000 0.208 0.000 0.992 187 D CB 0.396 41.239 40.800 0.071 0.000 1.145 187 D HN 0.060 nan 8.370 nan 0.000 0.523 188 P HA -0.179 nan 4.420 nan 0.000 0.216 188 P C 1.201 178.549 177.300 0.080 0.000 1.153 188 P CA 2.609 65.639 63.100 -0.117 0.000 0.858 188 P CB -0.050 31.472 31.700 -0.297 0.000 0.789 189 A N -0.591 122.225 122.820 -0.006 0.000 1.898 189 A HA -0.240 4.043 4.320 -0.062 0.000 0.216 189 A C 2.348 179.858 177.584 -0.124 0.000 1.181 189 A CA 1.983 53.920 52.037 -0.167 0.000 0.620 189 A CB -1.638 17.111 19.000 -0.418 0.000 0.819 189 A HN 0.148 nan 8.150 nan 0.000 0.442 190 N N -0.567 118.135 118.700 0.003 0.000 2.084 190 N HA -0.175 4.528 4.740 -0.062 0.000 0.190 190 N C 1.512 177.152 175.510 0.216 0.000 1.030 190 N CA 1.791 54.884 53.050 0.071 0.000 0.849 190 N CB -0.561 37.991 38.487 0.109 0.000 1.012 190 N HN 0.375 nan 8.380 nan 0.000 0.423 191 F N 1.535 121.585 119.950 0.165 0.000 2.069 191 F HA -0.068 4.422 4.527 -0.062 0.000 0.298 191 F C 2.193 178.148 175.800 0.257 0.000 1.113 191 F CA 1.715 59.877 58.000 0.270 0.000 1.214 191 F CB -1.094 38.094 39.000 0.314 0.000 0.978 191 F HN 0.115 nan 8.300 nan 0.000 0.474 192 A N 0.912 123.685 122.820 -0.079 0.000 1.858 192 A HA -0.161 4.122 4.320 -0.062 0.000 0.216 192 A C 2.414 179.945 177.584 -0.090 0.000 1.190 192 A CA 2.120 54.032 52.037 -0.209 0.000 0.617 192 A CB -1.335 17.633 19.000 -0.054 0.000 0.827 192 A HN 0.494 nan 8.150 nan 0.000 0.443 193 I N -0.425 120.109 120.570 -0.059 0.000 2.361 193 I HA -0.204 3.929 4.170 -0.062 0.000 0.251 193 I C 2.432 178.505 176.117 -0.072 0.000 1.133 193 I CA 1.663 62.917 61.300 -0.077 0.000 1.413 193 I CB -0.429 37.491 38.000 -0.133 0.000 1.073 193 I HN 0.269 nan 8.210 nan 0.000 0.424 194 T N 0.158 114.701 114.554 -0.020 0.000 2.857 194 T HA -0.051 4.262 4.350 -0.062 0.000 0.266 194 T C 1.439 175.981 174.700 -0.262 0.000 1.048 194 T CA 1.381 63.418 62.100 -0.104 0.000 1.139 194 T CB -0.182 68.665 68.868 -0.035 0.000 0.874 194 T HN 0.183 nan 8.240 nan 0.000 0.455 195 F N 0.779 120.671 119.950 -0.097 0.000 2.714 195 F HA 0.214 4.705 4.527 -0.060 0.000 0.294 195 F C 1.980 177.691 175.800 -0.148 0.000 1.120 195 F CA -0.174 57.756 58.000 -0.117 0.000 1.398 195 F CB -0.063 38.845 39.000 -0.152 0.000 1.120 195 F HN 0.083 nan 8.300 nan 0.000 0.589 196 D N 1.134 121.515 120.400 -0.032 0.000 2.149 196 D HA -0.236 4.367 4.640 -0.062 0.000 0.198 196 D C 1.956 178.218 176.300 -0.063 0.000 0.990 196 D CA 1.677 55.638 54.000 -0.064 0.000 0.839 196 D CB -0.092 40.663 40.800 -0.074 0.000 0.948 196 D HN 0.527 nan 8.370 nan 0.000 0.460 197 E N -0.716 119.439 120.200 -0.075 0.000 2.481 197 E HA -0.021 4.292 4.350 -0.062 0.000 0.195 197 E C 0.271 176.833 176.600 -0.064 0.000 1.047 197 E CA -0.286 56.071 56.400 -0.073 0.000 0.867 197 E CB 0.042 29.689 29.700 -0.089 0.000 0.858 197 E HN 0.187 nan 8.360 nan 0.000 0.513 198 L N 2.186 123.369 121.223 -0.067 0.000 2.453 198 L HA 0.082 4.385 4.340 -0.062 0.000 0.261 198 L C 0.473 177.321 176.870 -0.038 0.000 1.179 198 L CA 0.248 55.053 54.840 -0.057 0.000 0.813 198 L CB 0.858 42.887 42.059 -0.051 0.000 1.110 198 L HN -0.033 nan 8.230 nan 0.000 0.466 199 D N 1.618 121.993 120.400 -0.042 0.000 2.982 199 D HA 0.120 4.723 4.640 -0.062 0.000 0.238 199 D C 0.023 176.296 176.300 -0.045 0.000 1.168 199 D CA 0.077 54.051 54.000 -0.044 0.000 0.947 199 D CB -0.591 40.180 40.800 -0.048 0.000 1.147 199 D HN 0.332 nan 8.370 nan 0.000 0.450 200 I N -3.523 117.020 120.570 -0.045 0.000 2.947 200 I HA 0.441 4.574 4.170 -0.062 0.000 0.314 200 I C 0.368 176.393 176.117 -0.154 0.000 1.028 200 I CA -0.778 60.474 61.300 -0.080 0.000 1.077 200 I CB 1.722 39.715 38.000 -0.012 0.000 1.274 200 I HN -0.280 nan 8.210 nan 0.000 0.485 201 D N 1.640 121.854 120.400 -0.310 0.000 2.388 201 D HA 0.321 4.924 4.640 -0.062 0.000 0.208 201 D C 0.401 176.603 176.300 -0.163 0.000 1.035 201 D CA 0.535 54.293 54.000 -0.402 0.000 0.875 201 D CB 1.338 41.426 40.800 -1.187 0.000 0.984 201 D HN 0.679 nan 8.370 nan 0.000 0.508 202 A N 0.562 123.310 122.820 -0.120 0.000 2.594 202 A HA 0.659 4.942 4.320 -0.062 0.000 0.295 202 A C -1.587 176.064 177.584 0.112 0.000 1.071 202 A CA -0.565 51.544 52.037 0.120 0.000 0.685 202 A CB 1.371 20.566 19.000 0.325 0.000 1.285 202 A HN 0.028 nan 8.150 nan 0.000 0.405 203 L N 0.533 121.844 121.223 0.146 0.000 2.354 203 L HA 0.902 5.205 4.340 -0.062 0.000 0.264 203 L C 0.521 177.554 176.870 0.273 0.000 1.008 203 L CA -0.567 54.364 54.840 0.151 0.000 0.819 203 L CB 2.517 44.497 42.059 -0.132 0.000 1.339 203 L HN 1.109 nan 8.230 nan 0.000 0.420 204 G N 1.342 110.360 108.800 0.365 0.000 2.548 204 G HA2 0.688 4.611 3.960 -0.062 0.000 0.301 204 G HA3 0.688 4.611 3.960 -0.062 0.000 0.301 204 G C -1.892 172.919 174.900 -0.148 0.000 1.349 204 G CA -0.474 44.637 45.100 0.018 0.000 0.792 204 G HN 0.384 nan 8.290 nan 0.000 0.481 205 I N 1.511 121.923 120.570 -0.264 0.000 2.686 205 I HA 0.477 4.610 4.170 -0.062 0.000 0.295 205 I C -1.065 174.963 176.117 -0.149 0.000 1.114 205 I CA -0.979 60.292 61.300 -0.048 0.000 1.038 205 I CB 2.596 40.747 38.000 0.252 0.000 1.238 205 I HN 0.732 nan 8.210 nan 0.000 0.420 206 N N 4.470 123.153 118.700 -0.028 0.000 2.591 206 N HA 0.404 5.107 4.740 -0.062 0.000 0.263 206 N C -0.567 174.952 175.510 0.014 0.000 1.308 206 N CA -0.338 52.714 53.050 0.003 0.000 0.837 206 N CB 2.087 40.638 38.487 0.106 0.000 1.548 206 N HN 0.867 nan 8.380 nan 0.000 0.493 207 C N -0.059 119.225 119.300 -0.026 0.000 0.168 207 C HA -0.239 4.184 4.460 -0.062 0.000 0.017 207 C C 1.978 176.970 174.990 0.004 0.000 0.171 207 C CA 1.508 60.499 59.018 -0.045 0.000 0.499 207 C CB -1.806 25.905 27.740 -0.049 0.000 3.212 207 C HN 1.375 nan 8.230 nan 0.000 1.118 208 S N -1.603 114.107 115.700 0.017 0.000 1.998 208 S HA -0.286 4.147 4.470 -0.062 0.000 0.225 208 S C -0.117 174.535 174.600 0.087 0.000 1.062 208 S CA 2.109 60.347 58.200 0.063 0.000 1.630 208 S CB -1.062 62.175 63.200 0.061 0.000 2.147 208 S HN 1.060 nan 8.310 nan 0.000 0.569 209 L N -0.749 120.515 121.223 0.068 0.000 2.341 209 L HA 0.767 5.070 4.340 -0.062 0.000 0.254 209 L C 0.663 177.542 176.870 0.014 0.000 1.040 209 L CA -0.604 54.273 54.840 0.061 0.000 0.837 209 L CB 1.491 43.592 42.059 0.070 0.000 1.425 209 L HN 0.251 nan 8.230 nan 0.000 0.414 210 G N -0.665 108.123 108.800 -0.020 0.000 2.535 210 G HA2 0.439 4.362 3.960 -0.062 0.000 0.303 210 G HA3 0.439 4.362 3.960 -0.062 0.000 0.303 210 G C -2.209 172.572 174.900 -0.199 0.000 1.237 210 G CA -1.102 43.915 45.100 -0.138 0.000 0.986 210 G HN 0.397 nan 8.290 nan 0.000 0.494 211 P HA -0.144 nan 4.420 nan 0.000 0.216 211 P C 1.506 178.704 177.300 -0.170 0.000 1.153 211 P CA 1.436 64.317 63.100 -0.365 0.000 0.858 211 P CB 0.361 31.516 31.700 -0.909 0.000 0.789 212 E N 0.510 120.553 120.200 -0.262 0.000 2.046 212 E HA -0.191 4.122 4.350 -0.062 0.000 0.190 212 E C 1.841 178.449 176.600 0.014 0.000 0.982 212 E CA 1.560 57.937 56.400 -0.039 0.000 0.800 212 E CB -0.845 28.870 29.700 0.025 0.000 0.756 212 E HN 0.268 nan 8.360 nan 0.000 0.449 213 E N -0.009 120.195 120.200 0.007 0.000 2.153 213 E HA -0.120 4.193 4.350 -0.062 0.000 0.194 213 E C 2.208 178.848 176.600 0.067 0.000 0.988 213 E CA 1.085 57.507 56.400 0.036 0.000 0.811 213 E CB -0.143 29.578 29.700 0.034 0.000 0.746 213 E HN 0.382 nan 8.360 nan 0.000 0.466 214 I N 0.698 121.327 120.570 0.100 0.000 2.617 214 I HA -0.182 3.951 4.170 -0.062 0.000 0.256 214 I C 2.274 178.525 176.117 0.224 0.000 1.167 214 I CA 0.081 61.485 61.300 0.175 0.000 1.469 214 I CB -0.030 38.095 38.000 0.207 0.000 1.098 214 I HN 0.108 nan 8.210 nan 0.000 0.436 215 L N 2.642 123.953 121.223 0.147 0.000 2.010 215 L HA -0.191 4.112 4.340 -0.062 0.000 0.219 215 L C -0.315 176.589 176.870 0.058 0.000 1.077 215 L CA 2.606 57.428 54.840 -0.031 0.000 0.773 215 L CB -1.601 40.359 42.059 -0.165 0.000 0.892 215 L HN 0.130 nan 8.230 nan 0.000 0.436 216 P HA -0.151 nan 4.420 nan 0.000 0.219 216 P C 2.058 179.382 177.300 0.040 0.000 1.150 216 P CA 1.678 64.800 63.100 0.036 0.000 0.814 216 P CB -0.026 31.686 31.700 0.021 0.000 0.787 217 I N -1.580 119.018 120.570 0.048 0.000 2.286 217 I HA -0.179 3.954 4.170 -0.062 0.000 0.245 217 I C 2.513 178.643 176.117 0.021 0.000 1.104 217 I CA 1.112 62.391 61.300 -0.035 0.000 1.397 217 I CB -0.671 37.279 38.000 -0.083 0.000 1.072 217 I HN -0.185 nan 8.210 nan 0.000 0.417 218 F N 1.598 121.567 119.950 0.031 0.000 2.171 218 F HA -0.259 4.232 4.527 -0.061 0.000 0.300 218 F C 2.647 178.482 175.800 0.058 0.000 1.090 218 F CA 1.753 59.814 58.000 0.102 0.000 1.293 218 F CB -0.241 38.930 39.000 0.285 0.000 1.013 218 F HN 0.035 nan 8.300 nan 0.000 0.486 219 Q N 0.189 120.091 119.800 0.170 0.000 2.084 219 Q HA -0.223 4.080 4.340 -0.062 0.000 0.202 219 Q C 2.232 178.202 176.000 -0.050 0.000 0.978 219 Q CA 1.736 57.571 55.803 0.054 0.000 0.844 219 Q CB -0.301 28.468 28.738 0.052 0.000 0.898 219 Q HN 0.459 nan 8.270 nan 0.000 0.426 220 E N 0.244 120.428 120.200 -0.027 0.000 2.051 220 E HA -0.202 4.111 4.350 -0.062 0.000 0.192 220 E C 2.107 178.718 176.600 0.018 0.000 0.991 220 E CA 1.179 57.587 56.400 0.014 0.000 0.799 220 E CB -0.186 29.520 29.700 0.010 0.000 0.748 220 E HN 0.331 nan 8.360 nan 0.000 0.449 221 L N 1.371 122.542 121.223 -0.087 0.000 2.012 221 L HA -0.201 4.102 4.340 -0.062 0.000 0.210 221 L C 2.472 179.224 176.870 -0.195 0.000 1.073 221 L CA 2.582 57.352 54.840 -0.118 0.000 0.748 221 L CB -0.950 40.997 42.059 -0.186 0.000 0.891 221 L HN 0.082 nan 8.230 nan 0.000 0.431 222 S N -1.639 113.850 115.700 -0.351 0.000 2.419 222 S HA -0.275 4.158 4.470 -0.062 0.000 0.235 222 S C 1.966 176.443 174.600 -0.206 0.000 1.019 222 S CA 1.216 59.236 58.200 -0.301 0.000 0.982 222 S CB -0.646 62.381 63.200 -0.289 0.000 0.789 222 S HN 0.603 nan 8.310 nan 0.000 0.490 223 Q N 0.302 119.967 119.800 -0.225 0.000 2.167 223 Q HA 0.053 4.355 4.340 -0.062 0.000 0.202 223 Q C 0.615 176.279 176.000 -0.561 0.000 0.970 223 Q CA 1.456 57.019 55.803 -0.400 0.000 0.855 223 Q CB -0.289 28.139 28.738 -0.516 0.000 0.911 223 Q HN 0.845 nan 8.270 nan 0.000 0.438 224 Y N -1.495 118.744 120.300 -0.102 0.000 2.555 224 Y HA 0.369 4.882 4.550 -0.061 0.000 0.259 224 Y C -0.104 175.727 175.900 -0.114 0.000 1.179 224 Y CA -0.117 57.926 58.100 -0.095 0.000 1.230 224 Y CB 1.078 39.489 38.460 -0.080 0.000 1.146 224 Y HN -0.173 nan 8.280 nan 0.000 0.526 225 T N -0.118 114.409 114.554 -0.046 0.000 2.916 225 T HA 0.249 4.562 4.350 -0.062 0.000 0.305 225 T C -0.382 174.258 174.700 -0.101 0.000 1.119 225 T CA -0.650 61.403 62.100 -0.078 0.000 1.008 225 T CB 1.101 69.901 68.868 -0.113 0.000 1.129 225 T HN 0.249 nan 8.240 nan 0.000 0.480 226 D N 1.810 122.146 120.400 -0.107 0.000 2.395 226 D HA 0.202 4.805 4.640 -0.062 0.000 0.213 226 D C 0.417 176.608 176.300 -0.182 0.000 1.110 226 D CA -0.260 53.664 54.000 -0.127 0.000 0.835 226 D CB 0.312 41.043 40.800 -0.115 0.000 0.965 226 D HN 0.168 nan 8.370 nan 0.000 0.505 227 K N 0.362 120.666 120.400 -0.160 0.000 2.120 227 K HA 0.232 4.515 4.320 -0.062 0.000 0.245 227 K C 0.280 176.801 176.600 -0.133 0.000 1.024 227 K CA -0.545 55.626 56.287 -0.192 0.000 0.906 227 K CB 0.230 32.672 32.500 -0.098 0.000 1.051 227 K HN -0.029 nan 8.250 nan 0.000 0.491 228 F N 0.647 120.650 119.950 0.089 0.000 2.545 228 F HA 0.077 4.567 4.527 -0.062 0.000 0.348 228 F C 0.907 176.802 175.800 0.159 0.000 1.163 228 F CA 0.132 58.227 58.000 0.159 0.000 1.331 228 F CB 0.046 39.212 39.000 0.278 0.000 1.138 228 F HN 0.092 nan 8.300 nan 0.000 0.602 229 L N 2.500 123.970 121.223 0.413 0.000 2.346 229 L HA 0.749 5.052 4.340 -0.062 0.000 0.274 229 L C -0.896 176.236 176.870 0.437 0.000 1.007 229 L CA -0.894 54.163 54.840 0.363 0.000 0.818 229 L CB 1.958 44.220 42.059 0.338 0.000 1.284 229 L HN 0.253 nan 8.230 nan 0.000 0.424 230 V N 2.579 122.750 119.914 0.427 0.000 2.962 230 V HA 0.673 4.756 4.120 -0.062 0.000 0.313 230 V C -0.885 175.334 176.094 0.209 0.000 1.099 230 V CA -0.754 61.753 62.300 0.345 0.000 0.971 230 V CB 2.847 34.959 31.823 0.482 0.000 1.028 230 V HN 0.459 nan 8.190 nan 0.000 0.430 231 V N 2.612 122.515 119.914 -0.019 0.000 2.891 231 V HA 0.621 4.704 4.120 -0.062 0.000 0.304 231 V C -1.395 174.440 176.094 -0.433 0.000 1.171 231 V CA -0.127 62.025 62.300 -0.246 0.000 0.943 231 V CB 2.367 33.879 31.823 -0.519 0.000 1.037 231 V HN 1.046 nan 8.190 nan 0.000 0.427 232 E N 6.827 126.834 120.200 -0.322 0.000 2.923 232 E HA 0.357 4.670 4.350 -0.062 0.000 0.266 232 E C -2.843 173.645 176.600 -0.186 0.000 1.157 232 E CA -1.523 54.693 56.400 -0.307 0.000 0.795 232 E CB 2.025 31.643 29.700 -0.136 0.000 1.454 232 E HN 0.492 nan 8.360 nan 0.000 0.386 233 P HA 0.069 nan 4.420 nan 0.000 0.274 233 P C -0.400 176.922 177.300 0.036 0.000 1.237 233 P CA -0.560 62.497 63.100 -0.073 0.000 0.793 233 P CB 0.726 32.330 31.700 -0.160 0.000 0.977 234 N N 0.081 118.757 118.700 -0.041 0.000 2.424 234 N HA 0.236 4.939 4.740 -0.062 0.000 0.257 234 N C 0.064 175.612 175.510 0.062 0.000 1.250 234 N CA -0.291 52.718 53.050 -0.069 0.000 0.946 234 N CB 0.019 38.406 38.487 -0.167 0.000 1.175 234 N HN 0.323 nan 8.380 nan 0.000 0.477 235 A N 0.762 123.697 122.820 0.192 0.000 3.026 235 A HA 0.492 4.775 4.320 -0.062 0.000 0.272 235 A C 1.122 178.823 177.584 0.196 0.000 1.782 235 A CA 0.438 52.655 52.037 0.300 0.000 1.451 235 A CB -1.555 17.648 19.000 0.338 0.000 1.081 235 A HN 0.869 nan 8.150 nan 0.000 0.611 236 G N 0.954 109.757 108.800 0.004 0.000 2.693 236 G HA2 -0.207 3.716 3.960 -0.062 0.000 0.226 236 G HA3 -0.207 3.716 3.960 -0.062 0.000 0.226 236 G C -0.216 174.762 174.900 0.131 0.000 1.354 236 G CA -0.168 44.948 45.100 0.027 0.000 0.873 236 G HN 0.792 nan 8.290 nan 0.000 0.562 237 K N 1.733 122.164 120.400 0.052 0.000 2.185 237 K HA 0.437 4.720 4.320 -0.062 0.000 0.271 237 K C -1.971 174.545 176.600 -0.141 0.000 1.013 237 K CA -1.031 55.262 56.287 0.011 0.000 0.943 237 K CB 1.155 33.652 32.500 -0.006 0.000 0.998 237 K HN 0.451 nan 8.250 nan 0.000 0.468 238 P HA 0.109 nan 4.420 nan 0.000 0.271 238 P C -0.755 176.378 177.300 -0.279 0.000 1.216 238 P CA -0.046 62.688 63.100 -0.610 0.000 0.776 238 P CB 0.826 32.106 31.700 -0.700 0.000 0.881 239 I N 2.784 123.213 120.570 -0.236 0.000 2.865 239 I HA 0.299 4.432 4.170 -0.062 0.000 0.302 239 I C -0.560 175.499 176.117 -0.097 0.000 1.140 239 I CA -1.209 60.020 61.300 -0.119 0.000 1.021 239 I CB 2.691 40.648 38.000 -0.072 0.000 1.233 239 I HN 0.066 nan 8.210 nan 0.000 0.427 244 K N 0.067 120.467 120.400 0.001 0.000 2.409 244 K HA 0.688 4.971 4.320 -0.062 0.000 0.252 244 K C -0.251 176.341 176.600 -0.013 0.000 1.036 244 K CA -0.700 55.589 56.287 0.004 0.000 0.871 244 K CB 1.454 33.966 32.500 0.019 0.000 1.374 244 K HN 0.152 nan 8.250 nan 0.000 0.459 245 T N 1.550 116.096 114.554 -0.012 0.000 2.737 245 T HA 0.354 4.667 4.350 -0.062 0.000 0.296 245 T C 0.015 174.682 174.700 -0.055 0.000 0.922 245 T CA -0.480 61.583 62.100 -0.061 0.000 1.079 245 T CB -0.049 68.797 68.868 -0.037 0.000 0.892 245 T HN 0.369 nan 8.240 nan 0.000 0.514 246 V N 1.617 121.443 119.914 -0.146 0.000 2.925 246 V HA 0.630 4.713 4.120 -0.062 0.000 0.311 246 V C -1.741 174.222 176.094 -0.220 0.000 1.104 246 V CA -1.335 60.931 62.300 -0.057 0.000 0.954 246 V CB 1.656 33.488 31.823 0.014 0.000 1.022 246 V HN 0.678 nan 8.190 nan 0.000 0.427 247 Y N 4.462 124.782 120.300 0.032 0.000 2.717 247 Y HA 0.505 5.018 4.550 -0.062 0.000 0.329 247 Y C -1.463 174.484 175.900 0.078 0.000 1.017 247 Y CA -2.335 55.791 58.100 0.044 0.000 1.275 247 Y CB 1.344 39.825 38.460 0.034 0.000 1.109 247 Y HN 0.550 nan 8.280 nan 0.000 0.511 248 P HA -0.141 nan 4.420 nan 0.000 0.230 248 P C 0.440 177.858 177.300 0.195 0.000 1.158 248 P CA 0.420 63.605 63.100 0.142 0.000 0.769 248 P CB 0.539 32.282 31.700 0.073 0.000 0.807 249 L N 1.409 122.768 121.223 0.228 0.000 2.745 249 L HA -0.043 4.260 4.340 -0.062 0.000 0.273 249 L C 0.612 177.735 176.870 0.421 0.000 1.156 249 L CA 0.587 55.587 54.840 0.268 0.000 0.982 249 L CB -0.794 41.391 42.059 0.210 0.000 1.295 249 L HN -0.120 nan 8.230 nan 0.000 0.483 250 K N 6.489 127.062 120.400 0.289 0.000 2.276 250 K HA 0.100 4.383 4.320 -0.062 0.000 0.259 250 K C -1.511 175.176 176.600 0.146 0.000 1.001 250 K CA -1.112 55.285 56.287 0.184 0.000 0.927 250 K CB -0.005 32.550 32.500 0.093 0.000 0.969 250 K HN 0.376 nan 8.250 nan 0.000 0.490 251 P HA -0.277 nan 4.420 nan 0.000 0.216 251 P C 1.049 178.388 177.300 0.065 0.000 1.167 251 P CA 1.515 64.415 63.100 -0.333 0.000 0.914 251 P CB 0.055 31.484 31.700 -0.451 0.000 0.793 252 H N -0.632 118.458 119.070 0.033 0.000 2.363 252 H HA -0.087 4.432 4.556 -0.062 0.000 0.301 252 H C 1.435 176.878 175.328 0.190 0.000 1.074 252 H CA 1.584 57.691 56.048 0.099 0.000 1.354 252 H CB -0.506 29.282 29.762 0.043 0.000 1.397 252 H HN 0.012 nan 8.280 nan 0.000 0.516 253 D N -0.094 120.536 120.400 0.384 0.000 2.178 253 D HA -0.145 4.458 4.640 -0.062 0.000 0.201 253 D C 2.003 178.598 176.300 0.492 0.000 0.980 253 D CA 0.571 54.787 54.000 0.360 0.000 0.842 253 D CB -0.529 40.435 40.800 0.273 0.000 0.948 253 D HN 0.274 nan 8.370 nan 0.000 0.472 254 F N 1.467 121.654 119.950 0.396 0.000 2.149 254 F HA 0.076 4.566 4.527 -0.062 0.000 0.294 254 F C 2.257 178.397 175.800 0.567 0.000 1.095 254 F CA 0.929 59.243 58.000 0.523 0.000 1.276 254 F CB -0.653 38.715 39.000 0.612 0.000 1.023 254 F HN -0.072 nan 8.300 nan 0.000 0.480 255 A N 0.145 123.431 122.820 0.778 0.000 1.978 255 A HA -0.175 4.108 4.320 -0.062 0.000 0.220 255 A C 2.188 179.882 177.584 0.183 0.000 1.170 255 A CA 2.129 54.451 52.037 0.475 0.000 0.636 255 A CB -1.693 17.458 19.000 0.251 0.000 0.810 255 A HN 0.427 nan 8.150 nan 0.000 0.448 256 V N -3.209 116.796 119.914 0.152 0.000 3.026 256 V HA -0.199 3.884 4.120 -0.062 0.000 0.265 256 V C 1.762 177.824 176.094 -0.053 0.000 1.121 256 V CA 2.226 64.532 62.300 0.010 0.000 1.142 256 V CB -1.642 30.183 31.823 0.003 0.000 0.730 256 V HN 0.653 nan 8.190 nan 0.000 0.503 257 H N -0.395 118.753 119.070 0.131 0.000 2.551 257 H HA 0.331 4.850 4.556 -0.062 0.000 0.266 257 H C 2.020 177.411 175.328 0.105 0.000 0.977 257 H CA 0.922 57.059 56.048 0.148 0.000 1.163 257 H CB -0.104 29.825 29.762 0.279 0.000 1.381 257 H HN 0.384 nan 8.280 nan 0.000 0.581 258 I N 0.486 121.034 120.570 -0.036 0.000 2.194 258 I HA -0.304 3.829 4.170 -0.062 0.000 0.246 258 I C 1.686 177.763 176.117 -0.067 0.000 1.093 258 I CA 1.324 62.424 61.300 -0.333 0.000 1.355 258 I CB -0.061 37.614 38.000 -0.541 0.000 1.046 258 I HN 0.283 nan 8.210 nan 0.000 0.413 259 D N 0.550 120.933 120.400 -0.027 0.000 2.123 259 D HA -0.167 4.436 4.640 -0.062 0.000 0.196 259 D C 2.389 178.739 176.300 0.083 0.000 0.992 259 D CA 1.892 55.917 54.000 0.042 0.000 0.833 259 D CB -0.242 40.562 40.800 0.007 0.000 0.954 259 D HN 0.382 nan 8.370 nan 0.000 0.455 260 S N -0.634 115.078 115.700 0.020 0.000 2.399 260 S HA -0.197 4.236 4.470 -0.062 0.000 0.231 260 S C 2.086 176.607 174.600 -0.133 0.000 1.022 260 S CA 0.756 58.914 58.200 -0.070 0.000 0.983 260 S CB -0.720 62.394 63.200 -0.143 0.000 0.803 260 S HN 0.285 nan 8.310 nan 0.000 0.480 261 Y N 0.085 120.389 120.300 0.007 0.000 2.365 261 Y HA 0.135 4.648 4.550 -0.062 0.000 0.293 261 Y C 2.368 178.285 175.900 0.028 0.000 1.119 261 Y CA 0.560 58.617 58.100 -0.073 0.000 1.203 261 Y CB -0.725 37.659 38.460 -0.128 0.000 1.026 261 Y HN 0.383 nan 8.280 nan 0.000 0.549 262 Y N 1.220 121.574 120.300 0.089 0.000 2.181 262 Y HA -0.216 4.297 4.550 -0.062 0.000 0.288 262 Y C 2.060 178.009 175.900 0.081 0.000 1.146 262 Y CA 1.547 59.689 58.100 0.071 0.000 1.164 262 Y CB 0.023 38.489 38.460 0.009 0.000 0.982 262 Y HN -0.012 nan 8.280 nan 0.000 0.515 263 E N 0.462 120.663 120.200 0.002 0.000 2.268 263 E HA -0.131 4.182 4.350 -0.062 0.000 0.195 263 E C 1.800 178.368 176.600 -0.054 0.000 0.995 263 E CA 0.982 57.339 56.400 -0.072 0.000 0.836 263 E CB -0.180 29.529 29.700 0.015 0.000 0.763 263 E HN 0.583 nan 8.360 nan 0.000 0.491 264 L N -0.502 120.746 121.223 0.042 0.000 2.592 264 L HA 0.171 4.474 4.340 -0.062 0.000 0.227 264 L C 1.113 178.101 176.870 0.197 0.000 1.127 264 L CA 0.350 55.281 54.840 0.152 0.000 0.884 264 L CB 0.071 42.330 42.059 0.334 0.000 1.065 264 L HN 0.173 nan 8.230 nan 0.000 0.457 265 G N 0.401 109.250 108.800 0.082 0.000 2.130 265 G HA2 -0.247 3.676 3.960 -0.062 0.000 0.216 265 G HA3 -0.247 3.676 3.960 -0.062 0.000 0.216 265 G C 0.183 175.231 174.900 0.247 0.000 0.999 265 G CA 0.142 45.292 45.100 0.084 0.000 0.686 265 G HN 0.114 nan 8.290 nan 0.000 0.515 266 V N -0.073 120.048 119.914 0.344 0.000 2.763 266 V HA 0.361 4.444 4.120 -0.062 0.000 0.306 266 V C 1.259 177.544 176.094 0.319 0.000 1.059 266 V CA 1.533 64.083 62.300 0.418 0.000 1.138 266 V CB 0.859 32.855 31.823 0.289 0.000 0.940 266 V HN 0.446 nan 8.190 nan 0.000 0.489 267 N N 4.275 123.174 118.700 0.332 0.000 2.397 267 N HA 0.408 5.111 4.740 -0.062 0.000 0.190 267 N C -0.606 175.025 175.510 0.202 0.000 1.099 267 N CA 0.095 53.308 53.050 0.272 0.000 0.876 267 N CB 0.526 39.213 38.487 0.333 0.000 1.143 267 N HN 0.586 nan 8.380 nan 0.000 0.468 268 I N 0.399 121.104 120.570 0.225 0.000 2.512 268 I HA 0.300 4.433 4.170 -0.062 0.000 0.287 268 I C -1.673 174.542 176.117 0.164 0.000 1.069 268 I CA -0.822 60.582 61.300 0.173 0.000 1.056 268 I CB 2.096 40.202 38.000 0.176 0.000 1.229 268 I HN -0.119 nan 8.210 nan 0.000 0.429 269 F N 5.012 124.936 119.950 -0.044 0.000 2.520 269 F HA 0.891 5.381 4.527 -0.062 0.000 0.322 269 F C 0.104 175.789 175.800 -0.192 0.000 1.103 269 F CA -0.114 57.785 58.000 -0.169 0.000 0.926 269 F CB 1.929 40.788 39.000 -0.236 0.000 1.154 269 F HN 0.474 nan 8.300 nan 0.000 0.453 270 G N 2.013 110.297 108.800 -0.860 0.000 2.619 270 G HA2 0.559 4.482 3.960 -0.062 0.000 0.305 270 G HA3 0.559 4.482 3.960 -0.062 0.000 0.305 270 G C -1.566 172.934 174.900 -0.667 0.000 1.330 270 G CA -0.405 44.391 45.100 -0.507 0.000 0.789 270 G HN 0.997 nan 8.290 nan 0.000 0.487 271 G N -1.908 106.721 108.800 -0.285 0.000 2.498 271 G HA2 0.553 4.476 3.960 -0.062 0.000 0.312 271 G HA3 0.553 4.476 3.960 -0.062 0.000 0.312 271 G C -0.437 174.359 174.900 -0.173 0.000 1.230 271 G CA 0.116 45.083 45.100 -0.222 0.000 0.968 271 G HN 0.919 nan 8.290 nan 0.000 0.481 272 C N -0.603 118.626 119.300 -0.118 0.000 2.381 272 C HA 0.535 4.958 4.460 -0.062 0.000 0.079 272 C C 1.266 176.112 174.990 -0.240 0.000 2.547 272 C CA -0.253 58.659 59.018 -0.176 0.000 1.903 272 C CB 0.195 27.835 27.740 -0.167 0.000 2.820 272 C HN 0.785 nan 8.230 nan 0.000 0.319 273 C N 2.192 121.272 119.300 -0.367 0.000 2.611 273 C HA 0.440 4.863 4.460 -0.062 0.000 0.416 273 C C 1.597 176.350 174.990 -0.395 0.000 1.366 273 C CA 1.395 60.096 59.018 -0.528 0.000 1.761 273 C CB -0.811 26.254 27.740 -1.126 0.000 2.619 273 C HN 1.258 nan 8.230 nan 0.000 0.606 274 G N 3.299 111.987 108.800 -0.188 0.000 2.205 274 G HA2 -0.219 3.704 3.960 -0.062 0.000 0.261 274 G HA3 -0.219 3.704 3.960 -0.062 0.000 0.261 274 G C 0.102 174.874 174.900 -0.214 0.000 0.980 274 G CA 0.412 45.496 45.100 -0.028 0.000 0.632 274 G HN 0.771 nan 8.290 nan 0.000 0.533 275 T N 1.917 116.278 114.554 -0.322 0.000 2.884 275 T HA 0.550 4.863 4.350 -0.062 0.000 0.298 275 T C 0.704 175.257 174.700 -0.244 0.000 0.998 275 T CA 0.822 62.585 62.100 -0.561 0.000 1.124 275 T CB 1.513 70.147 68.868 -0.389 0.000 0.931 275 T HN 1.021 nan 8.240 nan 0.000 0.531 276 T N 0.519 115.037 114.554 -0.060 0.000 2.888 276 T HA 0.489 4.802 4.350 -0.062 0.000 0.288 276 T C -2.291 172.506 174.700 0.161 0.000 1.063 276 T CA -2.215 59.960 62.100 0.126 0.000 1.010 276 T CB 1.536 70.489 68.868 0.141 0.000 1.214 276 T HN 0.071 nan 8.240 nan 0.000 0.533 277 P HA -0.064 nan 4.420 nan 0.000 0.218 277 P C 1.503 178.743 177.300 -0.099 0.000 1.148 277 P CA 0.904 63.889 63.100 -0.192 0.000 0.822 277 P CB 0.097 31.534 31.700 -0.439 0.000 0.784 278 E N -1.210 118.926 120.200 -0.106 0.000 2.110 278 E HA -0.208 4.105 4.350 -0.062 0.000 0.193 278 E C 1.921 178.358 176.600 -0.273 0.000 0.988 278 E CA 1.375 57.676 56.400 -0.165 0.000 0.804 278 E CB -0.799 28.796 29.700 -0.175 0.000 0.745 278 E HN 0.490 nan 8.360 nan 0.000 0.458 279 H N -0.077 118.784 119.070 -0.348 0.000 2.353 279 H HA -0.068 4.451 4.556 -0.062 0.000 0.300 279 H C 2.218 176.836 175.328 -1.185 0.000 1.090 279 H CA 1.422 57.034 56.048 -0.726 0.000 1.327 279 H CB -0.196 29.110 29.762 -0.759 0.000 1.383 279 H HN -0.055 nan 8.280 nan 0.000 0.508 280 V N 0.996 120.572 119.914 -0.564 0.000 2.407 280 V HA -0.240 3.843 4.120 -0.062 0.000 0.248 280 V C 2.026 178.020 176.094 -0.166 0.000 1.055 280 V CA 1.699 63.806 62.300 -0.321 0.000 1.049 280 V CB -0.359 31.487 31.823 0.038 0.000 0.662 280 V HN 0.421 nan 8.190 nan 0.000 0.455 281 K N -0.176 120.126 120.400 -0.164 0.000 2.032 281 K HA -0.139 4.144 4.320 -0.062 0.000 0.209 281 K C 2.107 178.650 176.600 -0.096 0.000 1.048 281 K CA 1.220 57.448 56.287 -0.099 0.000 0.927 281 K CB -0.310 32.129 32.500 -0.102 0.000 0.712 281 K HN 0.246 nan 8.250 nan 0.000 0.441 282 L N 0.168 121.286 121.223 -0.174 0.000 2.141 282 L HA -0.116 4.187 4.340 -0.062 0.000 0.209 282 L C 2.301 179.188 176.870 0.028 0.000 1.094 282 L CA 1.545 56.315 54.840 -0.117 0.000 0.763 282 L CB -0.910 41.049 42.059 -0.166 0.000 0.908 282 L HN 0.094 nan 8.230 nan 0.000 0.437 283 F N 0.391 120.311 119.950 -0.050 0.000 2.134 283 F HA -0.173 4.317 4.527 -0.062 0.000 0.299 283 F C 2.793 178.550 175.800 -0.071 0.000 1.097 283 F CA 1.012 58.979 58.000 -0.054 0.000 1.264 283 F CB -1.045 37.973 39.000 0.030 0.000 1.001 283 F HN 0.086 nan 8.300 nan 0.000 0.479 284 R N 0.967 121.553 120.500 0.143 0.000 2.081 284 R HA -0.165 4.138 4.340 -0.062 0.000 0.235 284 R C 2.169 178.474 176.300 0.009 0.000 1.131 284 R CA 1.567 57.701 56.100 0.057 0.000 0.960 284 R CB -0.436 29.885 30.300 0.034 0.000 0.856 284 R HN -0.000 nan 8.270 nan 0.000 0.436 285 K N -0.328 120.070 120.400 -0.003 0.000 2.002 285 K HA -0.054 4.229 4.320 -0.062 0.000 0.209 285 K C 1.791 178.366 176.600 -0.042 0.000 1.048 285 K CA 2.032 58.303 56.287 -0.026 0.000 0.930 285 K CB -0.520 31.960 32.500 -0.033 0.000 0.714 285 K HN 0.101 nan 8.250 nan 0.000 0.438 286 V N 0.866 120.749 119.914 -0.052 0.000 2.358 286 V HA -0.165 3.918 4.120 -0.062 0.000 0.246 286 V C 2.283 178.311 176.094 -0.111 0.000 1.047 286 V CA 1.587 63.837 62.300 -0.084 0.000 1.035 286 V CB -0.517 31.247 31.823 -0.097 0.000 0.658 286 V HN 0.309 nan 8.190 nan 0.000 0.452 287 L N 0.422 121.580 121.223 -0.108 0.000 2.005 287 L HA 0.290 4.593 4.340 -0.062 0.000 0.207 287 L C 1.490 178.280 176.870 -0.133 0.000 1.072 287 L CA 2.224 56.974 54.840 -0.150 0.000 0.744 287 L CB -1.033 40.953 42.059 -0.121 0.000 0.895 287 L HN 0.496 nan 8.230 nan 0.000 0.433 288 G N -0.521 108.231 108.800 -0.080 0.000 2.552 288 G HA2 -0.313 3.610 3.960 -0.062 0.000 0.265 288 G HA3 -0.313 3.610 3.960 -0.062 0.000 0.265 288 G C -0.223 174.639 174.900 -0.065 0.000 1.234 288 G CA 0.147 45.207 45.100 -0.067 0.000 0.944 288 G HN 0.521 nan 8.290 nan 0.000 0.568 289 N N 1.990 120.654 118.700 -0.061 0.000 2.546 289 N HA 0.466 5.169 4.740 -0.062 0.000 0.238 289 N C 0.062 175.538 175.510 -0.056 0.000 0.984 289 N CA -0.121 52.903 53.050 -0.043 0.000 0.935 289 N CB 1.156 39.628 38.487 -0.025 0.000 1.122 289 N HN 0.541 nan 8.380 nan 0.000 0.510 290 R N 0.702 121.166 120.500 -0.060 0.000 2.740 290 R HA 0.410 4.713 4.340 -0.062 0.000 0.282 290 R C -0.193 176.157 176.300 0.083 0.000 0.969 290 R CA -0.847 55.220 56.100 -0.055 0.000 0.918 290 R CB 2.486 32.609 30.300 -0.295 0.000 1.175 290 R HN 0.269 nan 8.270 nan 0.000 0.464 291 K N 2.461 122.951 120.400 0.150 0.000 2.172 291 K HA 0.315 4.598 4.320 -0.062 0.000 0.276 291 K C -2.326 174.437 176.600 0.271 0.000 1.013 291 K CA -1.894 54.495 56.287 0.170 0.000 0.913 291 K CB 1.011 33.587 32.500 0.126 0.000 1.055 291 K HN 0.191 nan 8.250 nan 0.000 0.461 292 P HA -0.080 nan 4.420 nan 0.000 0.265 292 P C -0.988 176.358 177.300 0.075 0.000 1.193 292 P CA -0.247 62.962 63.100 0.182 0.000 0.765 292 P CB 0.380 32.198 31.700 0.197 0.000 0.823 293 L N 3.422 124.593 121.223 -0.087 0.000 2.319 293 L HA 0.161 4.464 4.340 -0.062 0.000 0.280 293 L C 0.819 177.662 176.870 -0.045 0.000 1.099 293 L CA 0.261 55.019 54.840 -0.137 0.000 0.828 293 L CB 0.113 41.966 42.059 -0.343 0.000 1.150 293 L HN 0.389 nan 8.230 nan 0.000 0.442 294 Q N 5.205 124.993 119.800 -0.020 0.000 2.352 294 Q HA 0.402 4.705 4.340 -0.062 0.000 0.260 294 Q C -0.661 175.321 176.000 -0.031 0.000 0.976 294 Q CA -0.262 55.535 55.803 -0.011 0.000 0.881 294 Q CB 0.663 29.399 28.738 -0.003 0.000 1.235 294 Q HN 0.693 nan 8.270 nan 0.000 0.419 295 R N 1.503 121.981 120.500 -0.036 0.000 2.643 295 R HA 0.438 4.740 4.340 -0.062 0.000 0.269 295 R C -1.106 175.158 176.300 -0.061 0.000 1.037 295 R CA -0.991 55.079 56.100 -0.050 0.000 0.894 295 R CB 0.895 31.164 30.300 -0.051 0.000 1.238 295 R HN 0.349 nan 8.270 nan 0.000 0.459 296 K N 1.302 121.661 120.400 -0.068 0.000 3.134 296 K HA 0.365 4.648 4.320 -0.062 0.000 0.164 296 K C -0.658 175.886 176.600 -0.093 0.000 1.133 296 K CA 0.528 56.772 56.287 -0.073 0.000 1.402 296 K CB 0.100 32.560 32.500 -0.066 0.000 1.945 296 K HN 0.780 nan 8.250 nan 0.000 0.482 297 K N -1.025 119.310 120.400 -0.108 0.000 2.931 297 K HA 0.130 4.413 4.320 -0.062 0.000 0.321 297 K C -1.649 174.864 176.600 -0.145 0.000 1.191 297 K CA -0.622 55.578 56.287 -0.144 0.000 0.954 297 K CB 0.062 32.498 32.500 -0.106 0.000 1.350 297 K HN 0.043 nan 8.250 nan 0.000 0.396 298 K N 2.271 122.521 120.400 -0.249 0.000 2.368 298 K HA 0.148 4.431 4.320 -0.062 0.000 0.282 298 K C -0.357 176.240 176.600 -0.006 0.000 1.035 298 K CA -0.332 55.846 56.287 -0.181 0.000 0.973 298 K CB 0.982 33.258 32.500 -0.374 0.000 0.957 298 K HN 0.400 nan 8.250 nan 0.000 0.474 299 R N 4.342 124.855 120.500 0.023 0.000 2.295 299 R HA 0.416 4.719 4.340 -0.062 0.000 0.324 299 R C -0.560 175.789 176.300 0.081 0.000 0.968 299 R CA -0.434 55.695 56.100 0.048 0.000 0.837 299 R CB 0.468 30.769 30.300 0.001 0.000 1.133 299 R HN 0.709 nan 8.270 nan 0.000 0.450 300 I N -0.067 120.562 120.570 0.098 0.000 2.994 300 I HA 0.526 4.659 4.170 -0.062 0.000 0.306 300 I C -1.523 174.644 176.117 0.082 0.000 1.195 300 I CA -1.202 60.164 61.300 0.109 0.000 1.001 300 I CB 2.098 40.179 38.000 0.135 0.000 1.244 300 I HN 0.489 nan 8.210 nan 0.000 0.437 301 F N 3.890 123.833 119.950 -0.011 0.000 2.361 301 F HA 0.844 5.333 4.527 -0.063 0.000 0.364 301 F C -0.186 175.633 175.800 0.033 0.000 1.120 301 F CA -0.175 57.789 58.000 -0.061 0.000 1.102 301 F CB 0.771 39.688 39.000 -0.139 0.000 1.183 301 F HN 0.824 nan 8.300 nan 0.000 0.476 302 A N 4.947 127.595 122.820 -0.286 0.000 2.606 302 A HA 0.791 5.074 4.320 -0.062 0.000 0.293 302 A C -1.546 175.929 177.584 -0.182 0.000 1.082 302 A CA -0.372 51.641 52.037 -0.041 0.000 0.685 302 A CB 1.347 20.352 19.000 0.007 0.000 1.284 302 A HN 1.056 nan 8.150 nan 0.000 0.408 303 V N -1.021 118.898 119.914 0.009 0.000 3.074 303 V HA 1.014 5.097 4.120 -0.062 0.000 0.314 303 V C -0.095 176.024 176.094 0.043 0.000 1.117 303 V CA -0.082 62.214 62.300 -0.007 0.000 1.014 303 V CB 1.359 33.218 31.823 0.060 0.000 1.057 303 V HN 2.009 nan 8.190 nan 0.000 0.438 304 S N 0.616 116.361 115.700 0.075 0.000 2.625 304 S HA 0.910 5.343 4.470 -0.062 0.000 0.271 304 S C -0.505 174.163 174.600 0.112 0.000 1.161 304 S CA -0.020 58.225 58.200 0.076 0.000 0.820 304 S CB 1.584 64.806 63.200 0.037 0.000 1.137 304 S HN 2.250 nan 8.310 nan 0.000 0.470 305 S N -0.551 115.155 115.700 0.010 0.000 2.745 305 S HA 0.739 5.172 4.470 -0.062 0.000 0.306 305 S C -2.595 171.915 174.600 -0.151 0.000 1.137 305 S CA -1.602 56.527 58.200 -0.117 0.000 0.900 305 S CB 0.863 64.001 63.200 -0.103 0.000 1.176 305 S HN 0.417 nan 8.310 nan 0.000 0.520 306 P HA -0.057 nan 4.420 nan 0.000 0.216 306 P C 1.305 178.560 177.300 -0.074 0.000 1.150 306 P CA 1.754 64.737 63.100 -0.195 0.000 0.837 306 P CB -0.016 31.449 31.700 -0.391 0.000 0.786 307 S N -3.810 111.839 115.700 -0.084 0.000 2.524 307 S HA 0.184 4.617 4.470 -0.062 0.000 0.215 307 S C 0.688 175.285 174.600 -0.004 0.000 0.986 307 S CA -0.028 58.161 58.200 -0.019 0.000 0.911 307 S CB -0.111 63.081 63.200 -0.013 0.000 0.805 307 S HN -0.139 nan 8.310 nan 0.000 0.501 308 K N 1.186 121.578 120.400 -0.014 0.000 2.427 308 K HA 0.519 4.802 4.320 -0.062 0.000 0.252 308 K C -1.862 174.744 176.600 0.010 0.000 0.931 308 K CA -0.550 55.738 56.287 0.001 0.000 0.793 308 K CB 2.227 34.728 32.500 0.001 0.000 1.211 308 K HN 0.240 nan 8.250 nan 0.000 0.426 309 L N 2.924 124.153 121.223 0.010 0.000 2.316 309 L HA 0.351 4.654 4.340 -0.062 0.000 0.280 309 L C -1.252 175.633 176.870 0.024 0.000 1.006 309 L CA -0.652 54.192 54.840 0.007 0.000 0.836 309 L CB 1.566 43.612 42.059 -0.023 0.000 1.221 309 L HN 0.296 nan 8.230 nan 0.000 0.418 310 V N 4.494 124.436 119.914 0.048 0.000 2.333 310 V HA 0.417 4.500 4.120 -0.062 0.000 0.274 310 V C 0.335 176.504 176.094 0.125 0.000 1.028 310 V CA -0.308 62.032 62.300 0.067 0.000 0.851 310 V CB 1.107 32.940 31.823 0.017 0.000 1.000 310 V HN 0.823 nan 8.190 nan 0.000 0.456 311 T N 5.519 120.169 114.554 0.160 0.000 2.837 311 T HA 0.437 4.750 4.350 -0.062 0.000 0.285 311 T C 0.126 174.960 174.700 0.223 0.000 0.984 311 T CA -0.068 62.172 62.100 0.233 0.000 1.049 311 T CB 0.593 69.565 68.868 0.173 0.000 0.947 311 T HN 0.387 nan 8.240 nan 0.000 0.472 312 F N 3.230 123.253 119.950 0.121 0.000 2.666 312 F HA 0.146 4.634 4.527 -0.064 0.000 0.362 312 F C 1.081 176.891 175.800 0.016 0.000 1.190 312 F CA -0.644 57.357 58.000 0.002 0.000 1.328 312 F CB -0.081 38.941 39.000 0.036 0.000 1.682 312 F HN 0.561 nan 8.300 nan 0.000 0.623 313 D N -1.223 119.288 120.400 0.185 0.000 2.501 313 D HA 0.038 4.641 4.640 -0.062 0.000 0.224 313 D C 0.159 176.593 176.300 0.223 0.000 1.202 313 D CA 0.020 54.135 54.000 0.190 0.000 0.829 313 D CB -0.215 40.697 40.800 0.187 0.000 1.023 313 D HN 0.396 nan 8.370 nan 0.000 0.499 314 H N -2.596 116.485 119.070 0.018 0.000 3.014 314 H HA 0.306 4.825 4.556 -0.061 0.000 0.337 314 H C -1.541 173.790 175.328 0.005 0.000 1.320 314 H CA -1.195 54.870 56.048 0.028 0.000 1.128 314 H CB -0.001 29.767 29.762 0.011 0.000 1.862 314 H HN -0.131 nan 8.280 nan 0.000 0.536 315 F N 2.149 122.033 119.950 -0.111 0.000 2.571 315 F HA 0.295 4.783 4.527 -0.065 0.000 0.384 315 F C -0.422 175.195 175.800 -0.306 0.000 1.058 315 F CA -0.019 57.879 58.000 -0.170 0.000 1.200 315 F CB 0.327 39.298 39.000 -0.049 0.000 1.077 315 F HN 0.309 nan 8.300 nan 0.000 0.558 316 V N 7.665 126.928 119.914 -1.086 0.000 2.370 316 V HA 0.223 4.306 4.120 -0.062 0.000 0.279 316 V C -0.308 175.356 176.094 -0.718 0.000 1.029 316 V CA -0.877 60.906 62.300 -0.861 0.000 0.870 316 V CB 1.198 32.362 31.823 -1.099 0.000 0.984 316 V HN 0.505 nan 8.190 nan 0.000 0.451 317 V N 7.109 126.850 119.914 -0.288 0.000 2.408 317 V HA 0.348 4.431 4.120 -0.062 0.000 0.267 317 V C 0.139 176.183 176.094 -0.083 0.000 1.047 317 V CA -0.071 62.179 62.300 -0.085 0.000 0.937 317 V CB 1.003 32.870 31.823 0.072 0.000 0.999 317 V HN 0.647 nan 8.190 nan 0.000 0.472 318 I N 4.836 125.368 120.570 -0.063 0.000 2.330 318 I HA 0.372 4.505 4.170 -0.062 0.000 0.286 318 I C 1.156 177.273 176.117 0.000 0.000 1.025 318 I CA -0.264 61.020 61.300 -0.027 0.000 1.197 318 I CB 1.249 39.240 38.000 -0.014 0.000 1.358 318 I HN 0.686 nan 8.210 nan 0.000 0.467 319 G N 4.680 113.481 108.800 0.003 0.000 2.313 319 G HA2 0.030 3.953 3.960 -0.062 0.000 0.250 319 G HA3 0.030 3.953 3.960 -0.062 0.000 0.250 319 G C 0.831 175.729 174.900 -0.002 0.000 1.281 319 G CA -0.263 44.841 45.100 0.006 0.000 0.917 319 G HN 0.920 nan 8.290 nan 0.000 0.501 320 E N 1.932 122.131 120.200 -0.003 0.000 2.415 320 E HA -0.005 4.308 4.350 -0.062 0.000 0.197 320 E C 1.924 178.510 176.600 -0.023 0.000 1.007 320 E CA -0.322 56.069 56.400 -0.015 0.000 0.890 320 E CB 0.063 29.757 29.700 -0.010 0.000 0.891 320 E HN 0.558 nan 8.360 nan 0.000 0.496 321 R N 1.002 121.494 120.500 -0.014 0.000 2.139 321 R HA -0.038 4.265 4.340 -0.062 0.000 0.243 321 R C 0.913 177.200 176.300 -0.022 0.000 1.145 321 R CA 1.069 57.161 56.100 -0.013 0.000 0.976 321 R CB -0.507 29.792 30.300 -0.001 0.000 0.866 321 R HN 0.275 nan 8.270 nan 0.000 0.449 322 I N 2.405 122.952 120.570 -0.039 0.000 2.366 322 I HA 0.006 4.139 4.170 -0.062 0.000 0.302 322 I C -0.064 175.990 176.117 -0.105 0.000 1.194 322 I CA 0.045 61.307 61.300 -0.064 0.000 1.667 322 I CB -0.457 37.490 38.000 -0.088 0.000 1.501 322 I HN 0.095 nan 8.210 nan 0.000 0.776 323 N N 5.950 124.610 118.700 -0.067 0.000 2.503 323 N HA 0.263 4.966 4.740 -0.062 0.000 0.287 323 N C -2.321 173.165 175.510 -0.040 0.000 1.096 323 N CA -1.462 51.542 53.050 -0.077 0.000 0.936 323 N CB 2.686 41.129 38.487 -0.073 0.000 1.570 323 N HN -0.106 nan 8.380 nan 0.000 0.504 324 P HA -0.011 nan 4.420 nan 0.000 0.219 324 P C -0.103 177.134 177.300 -0.105 0.000 1.146 324 P CA 0.735 63.830 63.100 -0.009 0.000 0.808 324 P CB 0.097 31.766 31.700 -0.052 0.000 0.779 325 A N 0.174 122.905 122.820 -0.148 0.000 2.567 325 A HA 0.354 4.637 4.320 -0.062 0.000 0.240 325 A C 1.629 179.165 177.584 -0.080 0.000 1.053 325 A CA 0.709 52.660 52.037 -0.143 0.000 0.755 325 A CB -1.369 17.557 19.000 -0.124 0.000 0.978 325 A HN 0.407 nan 8.150 nan 0.000 0.507 326 G N 2.346 111.103 108.800 -0.072 0.000 2.180 326 G HA2 -0.286 3.637 3.960 -0.062 0.000 0.263 326 G HA3 -0.286 3.637 3.960 -0.062 0.000 0.263 326 G C 0.299 175.197 174.900 -0.004 0.000 0.989 326 G CA 0.840 45.920 45.100 -0.034 0.000 0.692 326 G HN 1.060 nan 8.290 nan 0.000 0.526 327 R N -0.534 119.974 120.500 0.012 0.000 2.629 327 R HA 0.333 4.636 4.340 -0.062 0.000 0.275 327 R C 0.999 177.372 176.300 0.122 0.000 1.719 327 R CA -0.343 55.791 56.100 0.055 0.000 1.472 327 R CB 0.842 31.173 30.300 0.052 0.000 1.237 327 R HN 0.198 nan 8.270 nan 0.000 0.589 328 K N 1.335 121.810 120.400 0.125 0.000 2.280 328 K HA -0.170 4.113 4.320 -0.062 0.000 0.202 328 K C 1.665 178.369 176.600 0.174 0.000 1.047 328 K CA 1.335 57.743 56.287 0.202 0.000 0.942 328 K CB 0.330 32.919 32.500 0.148 0.000 0.739 328 K HN 0.001 nan 8.250 nan 0.000 0.457 329 K N 0.819 121.288 120.400 0.116 0.000 2.031 329 K HA -0.107 4.175 4.320 -0.062 0.000 0.205 329 K C 1.851 178.510 176.600 0.098 0.000 1.049 329 K CA 0.959 57.296 56.287 0.082 0.000 0.939 329 K CB -0.348 32.188 32.500 0.060 0.000 0.717 329 K HN 0.129 nan 8.250 nan 0.000 0.438 330 L N 0.272 121.572 121.223 0.129 0.000 2.093 330 L HA -0.043 4.260 4.340 -0.062 0.000 0.208 330 L C 2.035 179.044 176.870 0.232 0.000 1.085 330 L CA 1.652 56.581 54.840 0.148 0.000 0.755 330 L CB -0.716 41.424 42.059 0.134 0.000 0.904 330 L HN 0.479 nan 8.230 nan 0.000 0.435 331 W N 0.198 121.513 121.300 0.024 0.000 2.335 331 W HA -0.292 4.349 4.660 -0.031 0.000 0.311 331 W C 2.145 178.673 176.519 0.014 0.000 1.213 331 W CA 1.398 58.759 57.345 0.027 0.000 1.274 331 W CB -0.034 29.438 29.460 0.020 0.000 1.148 331 W HN 0.344 nan 8.180 nan 0.000 0.498 332 A N 0.744 123.527 122.820 -0.062 0.000 1.877 332 A HA -0.245 4.038 4.320 -0.062 0.000 0.216 332 A C 1.787 179.246 177.584 -0.208 0.000 1.186 332 A CA 1.888 53.788 52.037 -0.228 0.000 0.620 332 A CB -1.005 17.940 19.000 -0.090 0.000 0.822 332 A HN 0.290 nan 8.150 nan 0.000 0.443 333 E N -0.237 119.911 120.200 -0.087 0.000 2.110 333 E HA -0.165 4.148 4.350 -0.062 0.000 0.193 333 E C 2.062 178.580 176.600 -0.137 0.000 0.988 333 E CA 1.224 57.579 56.400 -0.075 0.000 0.804 333 E CB -0.465 29.239 29.700 0.006 0.000 0.745 333 E HN 0.725 nan 8.360 nan 0.000 0.458 334 M N 0.274 119.816 119.600 -0.096 0.000 2.175 334 M HA -0.170 4.273 4.480 -0.062 0.000 0.264 334 M C 2.199 178.224 176.300 -0.459 0.000 1.063 334 M CA 1.360 56.569 55.300 -0.151 0.000 1.119 334 M CB -0.273 32.464 32.600 0.228 0.000 1.377 334 M HN 0.047 nan 8.290 nan 0.000 0.415 335 Q N 0.327 119.845 119.800 -0.470 0.000 2.224 335 Q HA -0.119 4.184 4.340 -0.062 0.000 0.203 335 Q C 1.469 177.241 176.000 -0.380 0.000 0.970 335 Q CA 1.023 56.526 55.803 -0.500 0.000 0.865 335 Q CB 0.036 28.385 28.738 -0.649 0.000 0.922 335 Q HN 0.505 nan 8.270 nan 0.000 0.445 336 K N -0.821 119.380 120.400 -0.333 0.000 2.426 336 K HA 0.114 4.397 4.320 -0.062 0.000 0.193 336 K C 0.737 177.175 176.600 -0.270 0.000 1.028 336 K CA 0.523 56.665 56.287 -0.242 0.000 1.047 336 K CB 0.640 33.040 32.500 -0.167 0.000 0.821 336 K HN 0.260 nan 8.250 nan 0.000 0.513 337 G N 2.683 111.188 108.800 -0.491 0.000 2.149 337 G HA2 -0.243 3.680 3.960 -0.062 0.000 0.235 337 G HA3 -0.243 3.680 3.960 -0.062 0.000 0.235 337 G C -0.417 174.380 174.900 -0.171 0.000 1.018 337 G CA -0.246 44.494 45.100 -0.600 0.000 0.728 337 G HN 0.354 nan 8.290 nan 0.000 0.508 338 N N 0.514 119.145 118.700 -0.115 0.000 2.452 338 N HA 0.210 4.913 4.740 -0.062 0.000 0.266 338 N C 1.196 176.882 175.510 0.294 0.000 1.175 338 N CA 0.502 53.602 53.050 0.084 0.000 0.945 338 N CB 0.547 39.060 38.487 0.043 0.000 1.063 338 N HN 0.609 nan 8.380 nan 0.000 0.472 339 E N 2.643 123.011 120.200 0.279 0.000 2.201 339 E HA -0.056 4.257 4.350 -0.062 0.000 0.193 339 E C 0.786 177.490 176.600 0.174 0.000 0.957 339 E CA 0.496 57.061 56.400 0.276 0.000 0.858 339 E CB 0.219 30.066 29.700 0.245 0.000 0.816 339 E HN 0.609 nan 8.360 nan 0.000 0.475 340 E N 1.239 121.519 120.200 0.134 0.000 2.085 340 E HA -0.208 4.105 4.350 -0.062 0.000 0.194 340 E C 1.897 178.551 176.600 0.088 0.000 0.994 340 E CA 0.752 57.209 56.400 0.095 0.000 0.801 340 E CB -0.158 29.587 29.700 0.075 0.000 0.743 340 E HN 0.132 nan 8.360 nan 0.000 0.453 341 I N -0.032 120.596 120.570 0.098 0.000 2.208 341 I HA -0.225 3.908 4.170 -0.062 0.000 0.245 341 I C 1.869 178.041 176.117 0.092 0.000 1.097 341 I CA 1.113 62.465 61.300 0.088 0.000 1.363 341 I CB -0.026 38.028 38.000 0.090 0.000 1.051 341 I HN -0.041 nan 8.210 nan 0.000 0.413 342 V N 0.492 120.479 119.914 0.121 0.000 2.453 342 V HA -0.210 3.873 4.120 -0.062 0.000 0.247 342 V C 2.409 178.546 176.094 0.072 0.000 1.048 342 V CA 1.840 64.201 62.300 0.102 0.000 1.049 342 V CB -0.449 31.454 31.823 0.133 0.000 0.672 342 V HN 0.360 nan 8.190 nan 0.000 0.457 343 I N 0.084 120.701 120.570 0.077 0.000 2.226 343 I HA -0.269 3.864 4.170 -0.062 0.000 0.245 343 I C 2.575 178.720 176.117 0.047 0.000 1.100 343 I CA 1.815 63.150 61.300 0.059 0.000 1.374 343 I CB -0.396 37.640 38.000 0.059 0.000 1.057 343 I HN 0.274 nan 8.210 nan 0.000 0.413 344 K N 1.023 121.452 120.400 0.049 0.000 2.057 344 K HA -0.270 4.013 4.320 -0.062 0.000 0.207 344 K C 2.087 178.708 176.600 0.035 0.000 1.049 344 K CA 1.800 58.111 56.287 0.040 0.000 0.931 344 K CB -0.012 32.512 32.500 0.040 0.000 0.714 344 K HN 0.056 nan 8.250 nan 0.000 0.440 345 E N 0.461 120.684 120.200 0.038 0.000 2.110 345 E HA -0.133 4.180 4.350 -0.062 0.000 0.193 345 E C 1.568 178.183 176.600 0.025 0.000 0.988 345 E CA 1.463 57.881 56.400 0.031 0.000 0.804 345 E CB -0.188 29.531 29.700 0.032 0.000 0.745 345 E HN 0.414 nan 8.360 nan 0.000 0.458 346 A N 0.773 123.610 122.820 0.029 0.000 1.855 346 A HA -0.186 4.097 4.320 -0.062 0.000 0.215 346 A C 2.096 179.695 177.584 0.025 0.000 1.191 346 A CA 1.767 53.819 52.037 0.026 0.000 0.613 346 A CB -0.442 18.577 19.000 0.033 0.000 0.829 346 A HN 0.183 nan 8.150 nan 0.000 0.442 347 K N -0.824 119.592 120.400 0.027 0.000 2.032 347 K HA -0.124 4.159 4.320 -0.062 0.000 0.209 347 K C 2.176 178.790 176.600 0.022 0.000 1.048 347 K CA 1.887 58.189 56.287 0.025 0.000 0.927 347 K CB -0.507 32.008 32.500 0.025 0.000 0.712 347 K HN 0.512 nan 8.250 nan 0.000 0.441 348 T N 1.536 116.103 114.554 0.022 0.000 2.684 348 T HA -0.203 4.110 4.350 -0.062 0.000 0.267 348 T C 1.894 176.605 174.700 0.018 0.000 1.036 348 T CA 1.406 63.517 62.100 0.020 0.000 1.148 348 T CB -0.220 68.659 68.868 0.020 0.000 0.863 348 T HN 0.313 nan 8.240 nan 0.000 0.436 349 Q N 0.135 119.946 119.800 0.018 0.000 2.096 349 Q HA -0.087 4.216 4.340 -0.062 0.000 0.204 349 Q C 2.593 178.604 176.000 0.019 0.000 0.982 349 Q CA 1.234 57.048 55.803 0.017 0.000 0.850 349 Q CB -0.402 28.345 28.738 0.015 0.000 0.901 349 Q HN 0.356 nan 8.270 nan 0.000 0.422 350 V N 1.257 121.182 119.914 0.019 0.000 2.358 350 V HA -0.241 3.842 4.120 -0.062 0.000 0.246 350 V C 1.825 177.930 176.094 0.019 0.000 1.047 350 V CA 1.907 64.218 62.300 0.019 0.000 1.035 350 V CB -0.495 31.339 31.823 0.019 0.000 0.658 350 V HN 0.367 nan 8.190 nan 0.000 0.452 351 E N -0.141 120.070 120.200 0.018 0.000 2.204 351 E HA -0.183 4.130 4.350 -0.062 0.000 0.195 351 E C 1.908 178.518 176.600 0.017 0.000 0.990 351 E CA 0.699 57.109 56.400 0.017 0.000 0.821 351 E CB -0.072 29.638 29.700 0.017 0.000 0.750 351 E HN 0.413 nan 8.360 nan 0.000 0.477 352 K N -0.732 119.679 120.400 0.019 0.000 2.426 352 K HA 0.070 4.353 4.320 -0.062 0.000 0.193 352 K C 1.201 177.816 176.600 0.025 0.000 1.028 352 K CA 0.775 57.073 56.287 0.020 0.000 1.047 352 K CB 1.201 33.712 32.500 0.018 0.000 0.821 352 K HN 0.293 nan 8.250 nan 0.000 0.513 353 G N 0.159 108.975 108.800 0.027 0.000 2.273 353 G HA2 -0.158 3.764 3.960 -0.062 0.000 0.162 353 G HA3 -0.158 3.764 3.960 -0.062 0.000 0.162 353 G C 0.145 175.068 174.900 0.037 0.000 1.006 353 G CA -0.135 44.986 45.100 0.035 0.000 0.704 353 G HN 0.395 nan 8.290 nan 0.000 0.487 354 A N 0.404 123.241 122.820 0.028 0.000 2.488 354 A HA 0.648 4.931 4.320 -0.062 0.000 0.249 354 A C 0.921 178.512 177.584 0.011 0.000 1.083 354 A CA 0.940 52.988 52.037 0.019 0.000 0.768 354 A CB 0.293 19.303 19.000 0.016 0.000 1.017 354 A HN 0.379 nan 8.150 nan 0.000 0.496 355 E N 0.921 121.116 120.200 -0.007 0.000 2.460 355 E HA 0.211 4.524 4.350 -0.062 0.000 0.200 355 E C -0.649 175.942 176.600 -0.014 0.000 1.011 355 E CA 0.333 56.727 56.400 -0.010 0.000 0.912 355 E CB 0.670 30.357 29.700 -0.021 0.000 0.953 355 E HN 0.487 nan 8.360 nan 0.000 0.494 356 V N 1.446 121.349 119.914 -0.018 0.000 2.971 356 V HA 0.359 4.442 4.120 -0.062 0.000 0.309 356 V C -0.924 175.176 176.094 0.010 0.000 1.130 356 V CA -0.759 61.544 62.300 0.006 0.000 0.964 356 V CB 2.377 34.206 31.823 0.010 0.000 1.029 356 V HN 0.035 nan 8.190 nan 0.000 0.427 357 L N 2.444 123.680 121.223 0.022 0.000 2.356 357 L HA 0.551 4.854 4.340 -0.062 0.000 0.277 357 L C -0.681 176.191 176.870 0.003 0.000 0.996 357 L CA -0.442 54.405 54.840 0.013 0.000 0.822 357 L CB 1.923 43.993 42.059 0.019 0.000 1.256 357 L HN 0.665 nan 8.230 nan 0.000 0.413 358 D N 2.525 122.918 120.400 -0.012 0.000 2.308 358 D HA 0.394 4.997 4.640 -0.062 0.000 0.251 358 D C -0.697 175.567 176.300 -0.061 0.000 1.127 358 D CA -0.168 53.816 54.000 -0.027 0.000 0.876 358 D CB 1.425 42.208 40.800 -0.029 0.000 1.176 358 D HN 0.247 nan 8.370 nan 0.000 0.446 359 V N 2.434 122.300 119.914 -0.081 0.000 2.444 359 V HA 0.596 4.679 4.120 -0.062 0.000 0.294 359 V C -0.796 175.133 176.094 -0.275 0.000 1.022 359 V CA -0.898 61.281 62.300 -0.201 0.000 0.850 359 V CB 1.459 33.185 31.823 -0.162 0.000 0.992 359 V HN 0.616 nan 8.190 nan 0.000 0.426 360 N N 3.545 122.001 118.700 -0.406 0.000 2.225 360 N HA 0.533 5.236 4.740 -0.062 0.000 0.298 360 N C -1.261 173.981 175.510 -0.448 0.000 1.076 360 N CA -0.563 52.315 53.050 -0.287 0.000 0.792 360 N CB 2.341 40.755 38.487 -0.122 0.000 1.498 360 N HN 0.639 nan 8.380 nan 0.000 0.474 361 F N 1.681 121.690 119.950 0.098 0.000 2.850 361 F HA 0.338 4.828 4.527 -0.061 0.000 0.306 361 F C 1.678 177.567 175.800 0.147 0.000 1.162 361 F CA 0.143 58.255 58.000 0.186 0.000 1.327 361 F CB 0.257 39.391 39.000 0.224 0.000 0.953 361 F HN 0.787 nan 8.300 nan 0.000 0.507 362 G N 1.591 110.420 108.800 0.048 0.000 2.660 362 G HA2 -0.364 3.559 3.960 -0.062 0.000 0.321 362 G HA3 -0.364 3.559 3.960 -0.062 0.000 0.321 362 G C 0.368 175.189 174.900 -0.132 0.000 1.246 362 G CA 0.128 45.086 45.100 -0.237 0.000 1.000 362 G HN 0.253 nan 8.290 nan 0.000 0.550 363 I N 2.522 122.937 120.570 -0.258 0.000 2.349 363 I HA 0.115 4.248 4.170 -0.062 0.000 0.302 363 I C 1.571 177.844 176.117 0.260 0.000 1.180 363 I CA 0.244 61.571 61.300 0.044 0.000 1.405 363 I CB 0.236 38.316 38.000 0.134 0.000 1.474 363 I HN 0.587 nan 8.210 nan 0.000 0.632 364 E N 2.236 122.548 120.200 0.187 0.000 2.187 364 E HA -0.206 4.106 4.350 -0.062 0.000 0.199 364 E C 1.919 178.607 176.600 0.145 0.000 1.004 364 E CA 1.427 57.940 56.400 0.188 0.000 0.813 364 E CB 0.013 29.793 29.700 0.133 0.000 0.736 364 E HN 0.631 nan 8.360 nan 0.000 0.468 365 S N 0.805 116.580 115.700 0.126 0.000 2.442 365 S HA -0.159 4.274 4.470 -0.062 0.000 0.236 365 S C 1.540 176.200 174.600 0.100 0.000 1.007 365 S CA 0.925 59.180 58.200 0.091 0.000 0.965 365 S CB -0.042 63.204 63.200 0.077 0.000 0.773 365 S HN 0.306 nan 8.310 nan 0.000 0.504 366 Q N -0.142 119.758 119.800 0.168 0.000 2.280 366 Q HA 0.330 4.633 4.340 -0.062 0.000 0.201 366 Q C -0.334 175.697 176.000 0.052 0.000 0.890 366 Q CA 0.137 56.012 55.803 0.121 0.000 0.947 366 Q CB 0.360 29.211 28.738 0.188 0.000 1.081 366 Q HN 0.480 nan 8.270 nan 0.000 0.502 367 I N 0.657 121.287 120.570 0.099 0.000 2.474 367 I HA 0.170 4.303 4.170 -0.062 0.000 0.294 367 I C -0.125 176.004 176.117 0.019 0.000 1.005 367 I CA -0.944 60.390 61.300 0.057 0.000 1.113 367 I CB 1.715 39.831 38.000 0.194 0.000 1.289 367 I HN -0.064 nan 8.210 nan 0.000 0.436 368 D N 4.499 124.896 120.400 -0.005 0.000 2.458 368 D HA 0.016 4.619 4.640 -0.062 0.000 0.243 368 D C 1.025 177.333 176.300 0.012 0.000 1.146 368 D CA 0.174 54.176 54.000 0.003 0.000 0.877 368 D CB 1.769 42.570 40.800 0.002 0.000 1.176 368 D HN 0.236 nan 8.370 nan 0.000 0.461 369 V N 5.460 125.360 119.914 -0.024 0.000 2.407 369 V HA -0.250 3.833 4.120 -0.062 0.000 0.248 369 V C 2.464 178.524 176.094 -0.057 0.000 1.055 369 V CA 1.701 63.963 62.300 -0.064 0.000 1.049 369 V CB -0.398 31.391 31.823 -0.056 0.000 0.662 369 V HN 0.539 nan 8.190 nan 0.000 0.455 370 R N -1.230 119.261 120.500 -0.014 0.000 2.152 370 R HA -0.162 4.141 4.340 -0.062 0.000 0.232 370 R C 2.239 178.554 176.300 0.026 0.000 1.117 370 R CA 1.565 57.663 56.100 -0.004 0.000 0.981 370 R CB -0.503 29.798 30.300 0.001 0.000 0.870 370 R HN 0.659 nan 8.270 nan 0.000 0.451 371 Y N 0.496 120.750 120.300 -0.078 0.000 2.163 371 Y HA -0.162 4.350 4.550 -0.065 0.000 0.288 371 Y C 1.929 177.781 175.900 -0.079 0.000 1.136 371 Y CA 1.167 59.239 58.100 -0.048 0.000 1.147 371 Y CB -0.264 38.175 38.460 -0.035 0.000 0.987 371 Y HN -0.229 nan 8.280 nan 0.000 0.509 372 V N 0.743 120.487 119.914 -0.284 0.000 2.343 372 V HA -0.297 3.786 4.120 -0.062 0.000 0.247 372 V C 2.165 178.095 176.094 -0.274 0.000 1.051 372 V CA 2.340 64.286 62.300 -0.590 0.000 1.036 372 V CB -0.629 30.749 31.823 -0.743 0.000 0.654 372 V HN 0.414 nan 8.190 nan 0.000 0.451 373 E N 0.412 120.512 120.200 -0.166 0.000 2.110 373 E HA -0.258 4.055 4.350 -0.062 0.000 0.193 373 E C 2.254 178.841 176.600 -0.021 0.000 0.988 373 E CA 1.571 57.923 56.400 -0.081 0.000 0.804 373 E CB -0.152 29.518 29.700 -0.050 0.000 0.745 373 E HN 0.744 nan 8.360 nan 0.000 0.458 374 K N 0.501 120.883 120.400 -0.030 0.000 2.228 374 K HA -0.047 4.236 4.320 -0.062 0.000 0.202 374 K C 1.945 178.580 176.600 0.059 0.000 1.051 374 K CA 0.690 57.004 56.287 0.046 0.000 0.960 374 K CB 0.098 32.618 32.500 0.033 0.000 0.743 374 K HN -0.013 nan 8.250 nan 0.000 0.458 375 I N 1.890 122.421 120.570 -0.066 0.000 2.252 375 I HA -0.177 3.955 4.170 -0.062 0.000 0.245 375 I C 2.356 178.531 176.117 0.095 0.000 1.102 375 I CA 0.854 62.141 61.300 -0.022 0.000 1.385 375 I CB -0.656 37.289 38.000 -0.090 0.000 1.064 375 I HN 0.013 nan 8.210 nan 0.000 0.414 376 V N 0.664 120.646 119.914 0.113 0.000 2.407 376 V HA -0.284 3.799 4.120 -0.062 0.000 0.248 376 V C 2.558 178.740 176.094 0.146 0.000 1.055 376 V CA 1.867 64.269 62.300 0.170 0.000 1.049 376 V CB -0.704 31.206 31.823 0.145 0.000 0.662 376 V HN 0.508 nan 8.190 nan 0.000 0.455 377 Q N -0.522 119.352 119.800 0.123 0.000 2.137 377 Q HA -0.157 4.146 4.340 -0.062 0.000 0.198 377 Q C 2.215 178.359 176.000 0.240 0.000 0.960 377 Q CA 1.943 57.844 55.803 0.164 0.000 0.847 377 Q CB -0.035 28.825 28.738 0.204 0.000 0.915 377 Q HN 0.646 nan 8.270 nan 0.000 0.448 378 T N 1.675 116.346 114.554 0.195 0.000 2.732 378 T HA -0.059 4.254 4.350 -0.062 0.000 0.261 378 T C 1.880 176.671 174.700 0.150 0.000 1.040 378 T CA 1.066 63.261 62.100 0.158 0.000 1.145 378 T CB -0.248 68.686 68.868 0.109 0.000 0.866 378 T HN 0.223 nan 8.240 nan 0.000 0.427 379 L N 0.945 122.236 121.223 0.114 0.000 2.021 379 L HA -0.123 4.180 4.340 -0.062 0.000 0.215 379 L C -0.510 176.396 176.870 0.062 0.000 1.074 379 L CA 1.682 56.573 54.840 0.086 0.000 0.760 379 L CB -1.887 40.224 42.059 0.086 0.000 0.889 379 L HN 0.211 nan 8.230 nan 0.000 0.433 380 P HA -0.192 nan 4.420 nan 0.000 0.217 380 P C 1.063 178.251 177.300 -0.188 0.000 1.148 380 P CA 1.563 64.589 63.100 -0.123 0.000 0.828 380 P CB -0.013 31.495 31.700 -0.319 0.000 0.783 381 Y N -1.115 119.165 120.300 -0.033 0.000 2.231 381 Y HA -0.102 4.411 4.550 -0.062 0.000 0.294 381 Y C 2.348 178.230 175.900 -0.029 0.000 1.120 381 Y CA 0.848 58.928 58.100 -0.033 0.000 1.141 381 Y CB -1.159 37.271 38.460 -0.049 0.000 1.022 381 Y HN -0.200 nan 8.280 nan 0.000 0.523 382 V N -2.390 117.600 119.914 0.127 0.000 2.488 382 V HA -0.123 3.960 4.120 -0.062 0.000 0.246 382 V C 1.939 178.059 176.094 0.043 0.000 1.046 382 V CA 1.866 64.203 62.300 0.061 0.000 1.053 382 V CB -0.916 30.927 31.823 0.033 0.000 0.679 382 V HN 0.405 nan 8.190 nan 0.000 0.458 383 S N -0.668 115.055 115.700 0.038 0.000 2.503 383 S HA 0.035 4.468 4.470 -0.062 0.000 0.217 383 S C 1.287 175.897 174.600 0.017 0.000 0.999 383 S CA 0.559 58.776 58.200 0.028 0.000 0.914 383 S CB -0.457 62.761 63.200 0.031 0.000 0.782 383 S HN 0.670 nan 8.310 nan 0.000 0.520 384 N N 0.166 118.868 118.700 0.003 0.000 2.972 384 N HA -0.139 4.564 4.740 -0.062 0.000 0.225 384 N C 0.132 175.629 175.510 -0.021 0.000 0.883 384 N CA 1.289 54.328 53.050 -0.018 0.000 1.010 384 N CB -1.897 36.590 38.487 -0.000 0.000 1.052 384 N HN 0.755 nan 8.380 nan 0.000 0.598 385 V N -2.192 117.722 119.914 0.000 0.000 2.850 385 V HA 0.797 4.880 4.120 -0.062 0.000 0.315 385 V C -2.329 173.795 176.094 0.050 0.000 1.064 385 V CA -1.833 60.478 62.300 0.018 0.000 0.979 385 V CB 1.834 33.671 31.823 0.023 0.000 1.039 385 V HN -0.233 nan 8.190 nan 0.000 0.452 386 P HA 0.403 nan 4.420 nan 0.000 0.272 386 P C -0.870 176.517 177.300 0.145 0.000 1.240 386 P CA -0.185 63.017 63.100 0.170 0.000 0.791 386 P CB 0.406 32.186 31.700 0.133 0.000 0.978 387 L N 0.278 121.595 121.223 0.157 0.000 2.333 387 L HA 0.527 4.830 4.340 -0.062 0.000 0.269 387 L C 0.360 177.185 176.870 -0.075 0.000 1.010 387 L CA -0.694 54.173 54.840 0.044 0.000 0.818 387 L CB 1.920 44.049 42.059 0.115 0.000 1.306 387 L HN 0.261 nan 8.230 nan 0.000 0.430 388 S N 2.747 118.431 115.700 -0.027 0.000 2.461 388 S HA 0.495 4.928 4.470 -0.062 0.000 0.322 388 S C -0.502 174.095 174.600 -0.006 0.000 1.063 388 S CA -0.673 57.517 58.200 -0.017 0.000 1.120 388 S CB 0.087 63.291 63.200 0.007 0.000 0.968 388 S HN 0.449 nan 8.310 nan 0.000 0.467 389 L N 4.650 125.883 121.223 0.018 0.000 2.363 389 L HA 0.302 4.605 4.340 -0.062 0.000 0.286 389 L C 0.300 177.274 176.870 0.173 0.000 1.106 389 L CA -0.383 54.519 54.840 0.103 0.000 0.859 389 L CB 0.279 42.394 42.059 0.093 0.000 1.223 389 L HN 0.594 nan 8.230 nan 0.000 0.446 390 D N 5.720 126.177 120.400 0.094 0.000 2.524 390 D HA 0.372 4.975 4.640 -0.062 0.000 0.222 390 D C -0.413 175.962 176.300 0.126 0.000 1.142 390 D CA -0.075 53.951 54.000 0.044 0.000 0.973 390 D CB 0.199 40.985 40.800 -0.023 0.000 1.025 390 D HN 0.289 nan 8.370 nan 0.000 0.519 391 I N 2.012 122.715 120.570 0.223 0.000 2.545 391 I HA 0.185 4.317 4.170 -0.062 0.000 0.292 391 I C 1.325 177.572 176.117 0.216 0.000 1.040 391 I CA -0.650 60.804 61.300 0.256 0.000 1.068 391 I CB 2.420 40.593 38.000 0.288 0.000 1.251 391 I HN 0.057 nan 8.210 nan 0.000 0.424 392 Q N 2.454 122.338 119.800 0.140 0.000 2.226 392 Q HA 0.152 4.455 4.340 -0.062 0.000 0.199 392 Q C 0.197 176.262 176.000 0.108 0.000 0.945 392 Q CA 0.508 56.370 55.803 0.098 0.000 0.861 392 Q CB 0.263 29.031 28.738 0.051 0.000 0.953 392 Q HN 0.548 nan 8.270 nan 0.000 0.490 393 N N 1.813 120.568 118.700 0.093 0.000 2.431 393 N HA -0.042 4.661 4.740 -0.062 0.000 0.265 393 N C 0.735 176.279 175.510 0.056 0.000 1.184 393 N CA 0.037 53.124 53.050 0.063 0.000 0.943 393 N CB 1.997 40.511 38.487 0.045 0.000 1.080 393 N HN -0.003 nan 8.380 nan 0.000 0.477 394 V N 3.291 123.232 119.914 0.046 0.000 2.380 394 V HA -0.296 3.787 4.120 -0.062 0.000 0.251 394 V C 1.776 177.851 176.094 -0.032 0.000 1.063 394 V CA 2.566 64.875 62.300 0.015 0.000 1.055 394 V CB -0.291 31.540 31.823 0.014 0.000 0.657 394 V HN 0.765 nan 8.190 nan 0.000 0.455 395 D N -0.962 119.424 120.400 -0.023 0.000 2.269 395 D HA -0.160 4.443 4.640 -0.062 0.000 0.208 395 D C 2.002 178.261 176.300 -0.067 0.000 0.963 395 D CA 1.285 55.259 54.000 -0.043 0.000 0.864 395 D CB -0.472 40.312 40.800 -0.026 0.000 0.936 395 D HN 0.488 nan 8.370 nan 0.000 0.505 396 L N -0.070 121.123 121.223 -0.050 0.000 2.179 396 L HA -0.053 4.250 4.340 -0.062 0.000 0.208 396 L C 1.740 178.550 176.870 -0.101 0.000 1.096 396 L CA 1.215 56.014 54.840 -0.068 0.000 0.779 396 L CB -0.355 41.687 42.059 -0.029 0.000 0.922 396 L HN 0.088 nan 8.230 nan 0.000 0.443 397 T N -0.707 113.787 114.554 -0.099 0.000 2.788 397 T HA -0.247 4.066 4.350 -0.062 0.000 0.268 397 T C 1.621 176.142 174.700 -0.299 0.000 1.044 397 T CA 1.593 63.572 62.100 -0.201 0.000 1.139 397 T CB -0.035 68.655 68.868 -0.297 0.000 0.867 397 T HN 0.403 nan 8.240 nan 0.000 0.454 398 E N 0.481 120.529 120.200 -0.254 0.000 2.072 398 E HA -0.161 4.152 4.350 -0.062 0.000 0.191 398 E C 2.347 178.683 176.600 -0.440 0.000 0.985 398 E CA 0.850 57.048 56.400 -0.337 0.000 0.801 398 E CB 0.102 29.696 29.700 -0.177 0.000 0.750 398 E HN 0.130 nan 8.360 nan 0.000 0.452 399 R N 0.252 120.579 120.500 -0.289 0.000 2.096 399 R HA -0.026 4.277 4.340 -0.062 0.000 0.235 399 R C 2.076 178.201 176.300 -0.292 0.000 1.127 399 R CA 1.364 57.303 56.100 -0.268 0.000 0.968 399 R CB -0.732 29.464 30.300 -0.173 0.000 0.861 399 R HN 0.256 nan 8.270 nan 0.000 0.440 400 A N 0.289 122.960 122.820 -0.248 0.000 1.897 400 A HA -0.053 4.230 4.320 -0.062 0.000 0.215 400 A C 2.138 179.581 177.584 -0.235 0.000 1.181 400 A CA 1.038 52.965 52.037 -0.184 0.000 0.620 400 A CB -0.540 18.403 19.000 -0.096 0.000 0.821 400 A HN 0.209 nan 8.150 nan 0.000 0.443 401 L N -0.035 120.979 121.223 -0.349 0.000 2.083 401 L HA -0.216 4.087 4.340 -0.062 0.000 0.209 401 L C 2.871 179.451 176.870 -0.484 0.000 1.083 401 L CA 1.752 56.369 54.840 -0.370 0.000 0.752 401 L CB -0.520 41.294 42.059 -0.408 0.000 0.899 401 L HN 0.573 nan 8.230 nan 0.000 0.433 402 R N 0.673 120.692 120.500 -0.801 0.000 2.115 402 R HA -0.038 4.265 4.340 -0.062 0.000 0.230 402 R C 1.789 177.452 176.300 -1.062 0.000 1.111 402 R CA 1.263 56.870 56.100 -0.821 0.000 0.976 402 R CB -0.427 29.397 30.300 -0.793 0.000 0.870 402 R HN 0.223 nan 8.270 nan 0.000 0.445 403 A N 0.414 122.698 122.820 -0.892 0.000 2.345 403 A HA 0.079 4.362 4.320 -0.062 0.000 0.225 403 A C -0.213 177.144 177.584 -0.380 0.000 1.243 403 A CA -0.543 50.924 52.037 -0.950 0.000 0.875 403 A CB -0.241 18.486 19.000 -0.455 0.000 0.929 403 A HN 0.454 nan 8.150 nan 0.000 0.502 404 Y N 2.248 122.336 120.300 -0.353 0.000 2.393 404 Y HA 0.362 4.876 4.550 -0.060 0.000 0.338 404 Y C -2.213 173.622 175.900 -0.108 0.000 1.029 404 Y CA -2.403 55.596 58.100 -0.168 0.000 1.239 404 Y CB 1.071 39.442 38.460 -0.148 0.000 1.170 404 Y HN 0.097 nan 8.280 nan 0.000 0.515 405 P HA 0.288 nan 4.420 nan 0.000 0.244 405 P C -0.004 176.910 177.300 -0.643 0.000 1.769 405 P CA 0.775 63.571 63.100 -0.506 0.000 1.102 405 P CB 0.038 31.547 31.700 -0.319 0.000 1.937 406 G N 1.863 110.476 108.800 -0.312 0.000 2.302 406 G HA2 -0.019 3.904 3.960 -0.062 0.000 0.276 406 G HA3 -0.019 3.904 3.960 -0.062 0.000 0.276 406 G C -1.649 173.379 174.900 0.214 0.000 1.316 406 G CA -0.992 44.082 45.100 -0.044 0.000 0.988 406 G HN 0.490 nan 8.290 nan 0.000 0.479 407 R N 0.622 121.239 120.500 0.194 0.000 2.246 407 R HA 0.607 4.910 4.340 -0.062 0.000 0.332 407 R C 0.731 177.047 176.300 0.027 0.000 0.974 407 R CA 0.260 56.395 56.100 0.058 0.000 0.837 407 R CB 0.780 31.043 30.300 -0.061 0.000 1.145 407 R HN 0.942 nan 8.270 nan 0.000 0.467 408 S N 3.680 119.263 115.700 -0.196 0.000 2.738 408 S HA 0.450 4.883 4.470 -0.062 0.000 0.284 408 S C -0.496 173.978 174.600 -0.210 0.000 1.146 408 S CA -0.920 57.011 58.200 -0.447 0.000 0.997 408 S CB 1.364 63.978 63.200 -0.977 0.000 1.081 408 S HN 0.445 nan 8.310 nan 0.000 0.553 409 L N 1.263 122.397 121.223 -0.148 0.000 2.313 409 L HA 0.644 4.947 4.340 -0.062 0.000 0.283 409 L C -1.314 175.594 176.870 0.063 0.000 1.013 409 L CA -0.878 53.952 54.840 -0.017 0.000 0.816 409 L CB 1.132 43.213 42.059 0.036 0.000 1.236 409 L HN 0.747 nan 8.230 nan 0.000 0.419 410 F N 5.454 125.362 119.950 -0.069 0.000 2.391 410 F HA 0.415 4.909 4.527 -0.056 0.000 0.359 410 F C 0.231 176.012 175.800 -0.031 0.000 1.122 410 F CA -0.819 57.147 58.000 -0.057 0.000 1.120 410 F CB 0.393 39.368 39.000 -0.041 0.000 1.142 410 F HN 0.612 nan 8.300 nan 0.000 0.483 411 N N 4.519 123.039 118.700 -0.301 0.000 2.452 411 N HA 0.145 4.848 4.740 -0.062 0.000 0.266 411 N C -0.796 174.351 175.510 -0.605 0.000 1.175 411 N CA 0.941 53.776 53.050 -0.358 0.000 0.945 411 N CB 0.333 38.716 38.487 -0.174 0.000 1.063 411 N HN 0.792 nan 8.380 nan 0.000 0.472 412 S N 1.377 116.837 115.700 -0.400 0.000 3.223 412 S HA -0.035 4.398 4.470 -0.062 0.000 0.856 412 S C -0.640 173.729 174.600 -0.385 0.000 1.073 412 S CA -0.029 57.977 58.200 -0.323 0.000 1.177 412 S CB -1.609 61.459 63.200 -0.220 0.000 0.847 412 S HN 1.139 nan 8.310 nan 0.000 0.266 413 A N 3.528 126.224 122.820 -0.206 0.000 2.547 413 A HA 0.643 4.926 4.320 -0.062 0.000 0.279 413 A C -0.026 177.532 177.584 -0.042 0.000 1.088 413 A CA -0.928 51.041 52.037 -0.113 0.000 0.796 413 A CB 0.953 19.911 19.000 -0.071 0.000 1.308 413 A HN 0.844 nan 8.150 nan 0.000 0.415 414 K N 0.505 120.894 120.400 -0.017 0.000 2.187 414 K HA 0.346 4.628 4.320 -0.062 0.000 0.247 414 K C 0.024 176.669 176.600 0.076 0.000 1.019 414 K CA -0.370 55.933 56.287 0.026 0.000 0.893 414 K CB 0.797 33.310 32.500 0.022 0.000 1.025 414 K HN 0.371 nan 8.250 nan 0.000 0.500 415 V N 2.558 122.562 119.914 0.150 0.000 2.229 415 V HA -0.000 4.083 4.120 -0.062 0.000 0.245 415 V C -0.122 176.053 176.094 0.136 0.000 1.243 415 V CA 0.312 62.722 62.300 0.183 0.000 1.176 415 V CB -0.834 31.184 31.823 0.327 0.000 1.323 415 V HN 0.645 nan 8.190 nan 0.000 0.499 416 D N 2.662 123.110 120.400 0.080 0.000 2.686 416 D HA 0.162 4.765 4.640 -0.062 0.000 0.249 416 D C 0.883 177.205 176.300 0.037 0.000 1.260 416 D CA -0.447 53.585 54.000 0.053 0.000 0.910 416 D CB 2.272 43.100 40.800 0.047 0.000 1.323 416 D HN 0.342 nan 8.370 nan 0.000 0.561 417 E N 3.002 123.220 120.200 0.031 0.000 2.086 417 E HA -0.276 4.037 4.350 -0.062 0.000 0.205 417 E C 1.194 177.811 176.600 0.029 0.000 1.027 417 E CA 2.142 58.565 56.400 0.038 0.000 0.830 417 E CB 0.199 29.916 29.700 0.029 0.000 0.751 417 E HN 0.630 nan 8.360 nan 0.000 0.456 418 E N -0.295 119.915 120.200 0.017 0.000 2.072 418 E HA -0.194 4.119 4.350 -0.062 0.000 0.191 418 E C 2.205 178.800 176.600 -0.008 0.000 0.985 418 E CA 1.095 57.497 56.400 0.004 0.000 0.801 418 E CB -0.167 29.537 29.700 0.006 0.000 0.750 418 E HN 0.408 nan 8.360 nan 0.000 0.452 419 E N 0.861 121.063 120.200 0.003 0.000 2.106 419 E HA -0.162 4.151 4.350 -0.062 0.000 0.192 419 E C 2.139 178.731 176.600 -0.013 0.000 0.984 419 E CA 0.506 56.909 56.400 0.004 0.000 0.806 419 E CB 0.095 29.805 29.700 0.017 0.000 0.750 419 E HN 0.197 nan 8.360 nan 0.000 0.458 420 L N 0.714 121.926 121.223 -0.019 0.000 2.027 420 L HA -0.172 4.130 4.340 -0.062 0.000 0.206 420 L C 2.725 179.502 176.870 -0.156 0.000 1.074 420 L CA 1.523 56.330 54.840 -0.055 0.000 0.745 420 L CB -0.437 41.615 42.059 -0.012 0.000 0.898 420 L HN 0.259 nan 8.230 nan 0.000 0.433 421 E N 0.226 120.324 120.200 -0.171 0.000 2.085 421 E HA -0.319 3.994 4.350 -0.062 0.000 0.194 421 E C 2.281 178.735 176.600 -0.243 0.000 0.994 421 E CA 1.705 57.913 56.400 -0.320 0.000 0.801 421 E CB -0.085 29.486 29.700 -0.215 0.000 0.743 421 E HN 0.386 nan 8.360 nan 0.000 0.453 422 M N 0.402 119.921 119.600 -0.134 0.000 2.086 422 M HA -0.191 4.252 4.480 -0.062 0.000 0.261 422 M C 1.871 178.112 176.300 -0.099 0.000 1.067 422 M CA 1.775 57.018 55.300 -0.094 0.000 1.116 422 M CB 0.050 32.625 32.600 -0.042 0.000 1.348 422 M HN -0.082 nan 8.290 nan 0.000 0.407 423 K N 0.082 120.441 120.400 -0.068 0.000 2.217 423 K HA 0.006 4.289 4.320 -0.062 0.000 0.202 423 K C 1.825 178.330 176.600 -0.158 0.000 1.051 423 K CA 1.128 57.402 56.287 -0.022 0.000 0.952 423 K CB -0.103 32.506 32.500 0.182 0.000 0.736 423 K HN 0.430 nan 8.250 nan 0.000 0.453 424 I N 1.653 122.032 120.570 -0.320 0.000 2.252 424 I HA -0.256 3.876 4.170 -0.062 0.000 0.245 424 I C 1.702 177.539 176.117 -0.467 0.000 1.102 424 I CA 0.921 61.829 61.300 -0.654 0.000 1.385 424 I CB -0.245 37.270 38.000 -0.809 0.000 1.064 424 I HN 0.180 nan 8.210 nan 0.000 0.414 425 N N 0.897 119.405 118.700 -0.321 0.000 2.223 425 N HA -0.124 4.579 4.740 -0.062 0.000 0.185 425 N C 1.958 177.372 175.510 -0.159 0.000 1.016 425 N CA 1.155 54.075 53.050 -0.216 0.000 0.863 425 N CB -0.297 38.085 38.487 -0.176 0.000 0.983 425 N HN 0.334 nan 8.380 nan 0.000 0.429 426 L N 0.593 121.736 121.223 -0.132 0.000 2.017 426 L HA -0.097 4.206 4.340 -0.062 0.000 0.208 426 L C 2.145 179.003 176.870 -0.020 0.000 1.073 426 L CA 0.878 55.687 54.840 -0.051 0.000 0.745 426 L CB -0.323 41.687 42.059 -0.082 0.000 0.894 426 L HN 0.130 nan 8.230 nan 0.000 0.432 427 L N -0.668 120.519 121.223 -0.060 0.000 2.141 427 L HA -0.208 4.095 4.340 -0.062 0.000 0.209 427 L C 2.535 179.445 176.870 0.067 0.000 1.094 427 L CA 1.135 55.998 54.840 0.038 0.000 0.763 427 L CB -0.419 41.735 42.059 0.158 0.000 0.908 427 L HN 0.208 nan 8.230 nan 0.000 0.437 428 K N 0.149 120.558 120.400 0.015 0.000 2.148 428 K HA -0.208 4.075 4.320 -0.062 0.000 0.204 428 K C 2.149 178.703 176.600 -0.077 0.000 1.050 428 K CA 1.170 57.474 56.287 0.029 0.000 0.942 428 K CB -0.004 32.492 32.500 -0.007 0.000 0.724 428 K HN 0.208 nan 8.250 nan 0.000 0.446 429 K N -0.072 120.215 120.400 -0.190 0.000 2.098 429 K HA -0.080 4.203 4.320 -0.062 0.000 0.203 429 K C 1.173 177.499 176.600 -0.458 0.000 1.051 429 K CA 1.077 57.133 56.287 -0.386 0.000 0.957 429 K CB 0.168 32.287 32.500 -0.634 0.000 0.738 429 K HN 0.067 nan 8.250 nan 0.000 0.447 430 Y N 0.014 120.270 120.300 -0.072 0.000 2.449 430 Y HA 0.305 4.818 4.550 -0.062 0.000 0.254 430 Y C 0.726 176.564 175.900 -0.103 0.000 1.140 430 Y CA 0.267 58.311 58.100 -0.093 0.000 1.272 430 Y CB 0.942 39.327 38.460 -0.125 0.000 1.114 430 Y HN 0.279 nan 8.280 nan 0.000 0.525 431 G N -0.329 108.487 108.800 0.028 0.000 2.712 431 G HA2 0.383 4.306 3.960 -0.062 0.000 0.686 431 G HA3 0.383 4.306 3.960 -0.062 0.000 0.686 431 G C -0.139 174.755 174.900 -0.009 0.000 1.321 431 G CA -0.336 44.754 45.100 -0.017 0.000 0.813 431 G HN 1.049 nan 8.290 nan 0.000 0.599 432 G N -1.327 107.447 108.800 -0.043 0.000 2.355 432 G HA2 0.633 4.556 3.960 -0.062 0.000 0.619 432 G HA3 0.633 4.556 3.960 -0.062 0.000 0.619 432 G C -0.148 174.723 174.900 -0.048 0.000 1.337 432 G CA 0.527 45.590 45.100 -0.062 0.000 0.993 432 G HN 2.819 nan 8.290 nan 0.000 0.599 433 T N -2.218 112.289 114.554 -0.078 0.000 2.949 433 T HA 0.820 5.133 4.350 -0.062 0.000 0.287 433 T C -0.634 174.144 174.700 0.130 0.000 1.034 433 T CA -0.710 61.350 62.100 -0.067 0.000 1.018 433 T CB 2.182 70.857 68.868 -0.321 0.000 1.135 433 T HN 1.759 nan 8.240 nan 0.000 0.532 434 L N 0.758 122.100 121.223 0.198 0.000 2.408 434 L HA 0.665 4.968 4.340 -0.062 0.000 0.268 434 L C -1.245 175.648 176.870 0.038 0.000 0.986 434 L CA -1.051 53.899 54.840 0.184 0.000 0.820 434 L CB 1.545 43.778 42.059 0.290 0.000 1.303 434 L HN 0.777 nan 8.230 nan 0.000 0.411 435 I N 5.304 125.846 120.570 -0.046 0.000 2.325 435 I HA 0.316 4.449 4.170 -0.062 0.000 0.291 435 I C -0.619 175.416 176.117 -0.135 0.000 1.019 435 I CA -0.633 60.604 61.300 -0.105 0.000 1.302 435 I CB 1.427 39.365 38.000 -0.104 0.000 1.401 435 I HN 0.276 nan 8.210 nan 0.000 0.485 436 V N 7.665 127.472 119.914 -0.177 0.000 2.347 436 V HA 0.224 4.307 4.120 -0.062 0.000 0.280 436 V C -0.090 176.024 176.094 0.034 0.000 1.021 436 V CA -0.652 61.582 62.300 -0.110 0.000 0.847 436 V CB 1.543 33.232 31.823 -0.224 0.000 0.990 436 V HN 0.401 nan 8.190 nan 0.000 0.444 437 L N 6.689 127.927 121.223 0.025 0.000 2.281 437 L HA 0.403 4.706 4.340 -0.062 0.000 0.285 437 L C 0.178 177.092 176.870 0.074 0.000 1.074 437 L CA 0.205 55.068 54.840 0.039 0.000 0.817 437 L CB 0.800 42.843 42.059 -0.027 0.000 1.168 437 L HN 0.542 nan 8.230 nan 0.000 0.434 438 L N 7.300 128.576 121.223 0.088 0.000 2.400 438 L HA 0.243 4.546 4.340 -0.062 0.000 0.262 438 L C 0.122 176.819 176.870 -0.288 0.000 1.309 438 L CA 0.462 55.326 54.840 0.041 0.000 1.186 438 L CB -0.733 41.378 42.059 0.087 0.000 1.375 438 L HN 0.732 nan 8.230 nan 0.000 0.433 439 M N 0.558 119.970 119.600 -0.314 0.000 2.682 439 M HA 0.695 5.138 4.480 -0.062 0.000 0.272 439 M C -1.031 175.188 176.300 -0.135 0.000 1.232 439 M CA -0.472 54.524 55.300 -0.506 0.000 0.849 439 M CB 2.690 35.148 32.600 -0.238 0.000 1.695 439 M HN 0.291 nan 8.290 nan 0.000 0.481 447 F N 2.011 121.941 119.950 -0.032 0.000 2.102 447 F HA 0.090 4.579 4.527 -0.064 0.000 0.298 447 F C 2.087 177.837 175.800 -0.083 0.000 1.105 447 F CA 2.387 60.350 58.000 -0.061 0.000 1.239 447 F CB -0.784 38.169 39.000 -0.078 0.000 0.991 447 F HN 0.774 nan 8.300 nan 0.000 0.474 448 E N 0.768 120.789 120.200 -0.299 0.000 2.070 448 E HA -0.222 4.091 4.350 -0.062 0.000 0.197 448 E C 2.164 178.609 176.600 -0.259 0.000 1.004 448 E CA 2.011 58.175 56.400 -0.393 0.000 0.805 448 E CB -0.451 29.148 29.700 -0.167 0.000 0.744 448 E HN 0.600 nan 8.360 nan 0.000 0.451 449 E N 0.043 120.184 120.200 -0.098 0.000 2.031 449 E HA -0.158 4.155 4.350 -0.062 0.000 0.193 449 E C 2.233 178.898 176.600 0.108 0.000 0.994 449 E CA 0.917 57.338 56.400 0.034 0.000 0.800 449 E CB -0.173 29.574 29.700 0.080 0.000 0.752 449 E HN 0.161 nan 8.360 nan 0.000 0.447 450 R N 0.963 121.468 120.500 0.008 0.000 2.105 450 R HA -0.142 4.161 4.340 -0.062 0.000 0.239 450 R C 2.394 178.704 176.300 0.016 0.000 1.135 450 R CA 1.208 57.326 56.100 0.031 0.000 0.967 450 R CB -0.206 30.102 30.300 0.013 0.000 0.861 450 R HN 0.054 nan 8.270 nan 0.000 0.442 451 K N 1.322 121.581 120.400 -0.234 0.000 2.057 451 K HA -0.175 4.108 4.320 -0.062 0.000 0.207 451 K C 1.659 178.235 176.600 -0.041 0.000 1.049 451 K CA 1.498 57.612 56.287 -0.287 0.000 0.931 451 K CB 0.130 32.125 32.500 -0.841 0.000 0.714 451 K HN 0.208 nan 8.250 nan 0.000 0.440 452 E N -0.494 119.666 120.200 -0.066 0.000 2.051 452 E HA -0.208 4.105 4.350 -0.062 0.000 0.192 452 E C 1.948 178.530 176.600 -0.029 0.000 0.991 452 E CA 1.457 57.820 56.400 -0.063 0.000 0.799 452 E CB -0.198 29.441 29.700 -0.101 0.000 0.748 452 E HN 0.376 nan 8.360 nan 0.000 0.449 453 Y N -0.358 119.934 120.300 -0.014 0.000 2.274 453 Y HA -0.224 4.294 4.550 -0.054 0.000 0.290 453 Y C 2.058 177.989 175.900 0.052 0.000 1.145 453 Y CA 1.205 59.317 58.100 0.021 0.000 1.203 453 Y CB -0.215 38.268 38.460 0.039 0.000 0.984 453 Y HN 0.107 nan 8.280 nan 0.000 0.533 454 F N 1.108 121.076 119.950 0.031 0.000 2.084 454 F HA -0.140 4.349 4.527 -0.063 0.000 0.296 454 F C 2.063 177.783 175.800 -0.134 0.000 1.111 454 F CA 1.682 59.599 58.000 -0.139 0.000 1.224 454 F CB -0.410 38.473 39.000 -0.196 0.000 0.991 454 F HN -0.108 nan 8.300 nan 0.000 0.471 455 E N 0.511 120.584 120.200 -0.211 0.000 2.153 455 E HA -0.186 4.127 4.350 -0.062 0.000 0.194 455 E C 2.186 178.652 176.600 -0.224 0.000 0.988 455 E CA 1.176 57.401 56.400 -0.291 0.000 0.811 455 E CB -0.297 29.343 29.700 -0.100 0.000 0.746 455 E HN 0.435 nan 8.360 nan 0.000 0.466 456 K N 0.038 120.352 120.400 -0.145 0.000 2.001 456 K HA -0.091 4.192 4.320 -0.062 0.000 0.208 456 K C 2.067 178.623 176.600 -0.074 0.000 1.048 456 K CA 1.283 57.503 56.287 -0.111 0.000 0.932 456 K CB -0.179 32.242 32.500 -0.131 0.000 0.715 456 K HN 0.126 nan 8.250 nan 0.000 0.437 457 A N 1.388 124.191 122.820 -0.028 0.000 1.908 457 A HA -0.164 4.119 4.320 -0.062 0.000 0.218 457 A C 2.063 179.650 177.584 0.005 0.000 1.181 457 A CA 1.386 53.461 52.037 0.063 0.000 0.627 457 A CB -0.639 18.515 19.000 0.257 0.000 0.818 457 A HN 0.403 nan 8.150 nan 0.000 0.445 458 L N -0.110 120.997 121.223 -0.193 0.000 2.083 458 L HA -0.125 4.178 4.340 -0.062 0.000 0.209 458 L C 2.295 179.107 176.870 -0.098 0.000 1.083 458 L CA 2.462 57.167 54.840 -0.226 0.000 0.752 458 L CB -0.504 41.213 42.059 -0.570 0.000 0.899 458 L HN 0.470 nan 8.230 nan 0.000 0.433 459 K N -0.362 119.974 120.400 -0.107 0.000 2.026 459 K HA -0.177 4.106 4.320 -0.062 0.000 0.208 459 K C 2.103 178.678 176.600 -0.043 0.000 1.048 459 K CA 2.003 58.249 56.287 -0.070 0.000 0.929 459 K CB -0.234 32.221 32.500 -0.076 0.000 0.713 459 K HN 0.389 nan 8.250 nan 0.000 0.439 460 I N 1.255 121.815 120.570 -0.017 0.000 2.179 460 I HA -0.303 3.830 4.170 -0.062 0.000 0.242 460 I C 2.262 178.429 176.117 0.084 0.000 1.088 460 I CA 1.055 62.367 61.300 0.020 0.000 1.357 460 I CB -0.259 37.787 38.000 0.076 0.000 1.051 460 I HN 0.181 nan 8.210 nan 0.000 0.409 461 L N 0.393 121.687 121.223 0.119 0.000 2.042 461 L HA -0.223 4.080 4.340 -0.062 0.000 0.210 461 L C 2.530 179.504 176.870 0.174 0.000 1.076 461 L CA 1.585 56.544 54.840 0.198 0.000 0.749 461 L CB -0.641 41.545 42.059 0.211 0.000 0.893 461 L HN 0.277 nan 8.230 nan 0.000 0.432 462 E N -0.349 119.906 120.200 0.091 0.000 2.106 462 E HA -0.220 4.093 4.350 -0.062 0.000 0.192 462 E C 2.249 178.854 176.600 0.009 0.000 0.984 462 E CA 0.633 57.071 56.400 0.064 0.000 0.806 462 E CB -0.040 29.681 29.700 0.034 0.000 0.750 462 E HN 0.200 nan 8.360 nan 0.000 0.458 463 R N 0.241 120.695 120.500 -0.077 0.000 2.159 463 R HA -0.086 4.217 4.340 -0.062 0.000 0.237 463 R C 1.305 177.430 176.300 -0.292 0.000 1.131 463 R CA 1.156 57.124 56.100 -0.218 0.000 0.982 463 R CB -0.057 30.033 30.300 -0.351 0.000 0.868 463 R HN 0.280 nan 8.270 nan 0.000 0.453 464 H N -0.690 118.409 119.070 0.049 0.000 2.592 464 H HA 0.113 4.632 4.556 -0.062 0.000 0.279 464 H C -0.306 175.094 175.328 0.119 0.000 1.089 464 H CA -0.072 56.009 56.048 0.055 0.000 1.150 464 H CB 0.158 29.928 29.762 0.014 0.000 1.575 464 H HN 0.187 nan 8.280 nan 0.000 0.547 465 D N 0.243 120.756 120.400 0.187 0.000 2.803 465 D HA -0.264 4.339 4.640 -0.062 0.000 0.233 465 D C -0.277 176.180 176.300 0.262 0.000 1.182 465 D CA 0.387 54.488 54.000 0.169 0.000 0.726 465 D CB -1.441 39.427 40.800 0.114 0.000 0.987 465 D HN 0.420 nan 8.370 nan 0.000 0.412 466 F N -0.185 119.819 119.950 0.090 0.000 2.899 466 F HA 0.165 4.654 4.527 -0.063 0.000 0.337 466 F C 1.772 177.634 175.800 0.103 0.000 1.129 466 F CA 0.039 58.087 58.000 0.080 0.000 1.128 466 F CB 0.429 39.475 39.000 0.076 0.000 1.154 466 F HN 0.026 nan 8.300 nan 0.000 0.531 467 S N 0.418 116.239 115.700 0.201 0.000 2.419 467 S HA -0.203 4.230 4.470 -0.062 0.000 0.235 467 S C 1.407 176.128 174.600 0.202 0.000 1.019 467 S CA 1.794 60.147 58.200 0.256 0.000 0.982 467 S CB -0.322 63.046 63.200 0.278 0.000 0.789 467 S HN 0.633 nan 8.310 nan 0.000 0.490 468 D N 0.286 120.702 120.400 0.026 0.000 2.328 468 D HA 0.006 4.609 4.640 -0.062 0.000 0.226 468 D C 0.822 177.101 176.300 -0.035 0.000 1.066 468 D CA 0.074 54.067 54.000 -0.011 0.000 0.861 468 D CB -0.196 40.576 40.800 -0.047 0.000 0.912 468 D HN 0.249 nan 8.370 nan 0.000 0.521 469 R N 0.303 120.684 120.500 -0.198 0.000 2.662 469 R HA 0.286 4.589 4.340 -0.062 0.000 0.396 469 R C -0.370 175.936 176.300 0.010 0.000 1.096 469 R CA -0.281 55.640 56.100 -0.299 0.000 1.081 469 R CB 1.436 31.123 30.300 -1.022 0.000 1.382 469 R HN 0.151 nan 8.270 nan 0.000 0.580 470 V N -2.468 117.540 119.914 0.156 0.000 2.962 470 V HA 0.661 4.744 4.120 -0.062 0.000 0.313 470 V C -0.599 175.378 176.094 -0.196 0.000 1.099 470 V CA -1.184 61.127 62.300 0.018 0.000 0.971 470 V CB 2.569 34.286 31.823 -0.177 0.000 1.028 470 V HN 0.131 nan 8.190 nan 0.000 0.430 471 I N 2.499 122.885 120.570 -0.306 0.000 2.466 471 I HA 0.640 4.773 4.170 -0.062 0.000 0.289 471 I C -1.445 174.513 176.117 -0.267 0.000 1.026 471 I CA -0.726 60.373 61.300 -0.336 0.000 1.078 471 I CB 1.645 39.415 38.000 -0.383 0.000 1.249 471 I HN 0.703 nan 8.210 nan 0.000 0.429 472 F N 5.441 125.394 119.950 0.005 0.000 2.394 472 F HA 0.336 4.824 4.527 -0.065 0.000 0.340 472 F C 0.263 176.075 175.800 0.019 0.000 1.105 472 F CA -0.255 57.767 58.000 0.037 0.000 1.124 472 F CB 0.883 39.926 39.000 0.072 0.000 1.145 472 F HN 0.378 nan 8.300 nan 0.000 0.505 473 D N 5.377 125.897 120.400 0.199 0.000 2.441 473 D HA 0.232 4.835 4.640 -0.062 0.000 0.231 473 D C -1.711 174.663 176.300 0.122 0.000 1.073 473 D CA -2.631 51.440 54.000 0.119 0.000 0.850 473 D CB 1.678 42.506 40.800 0.048 0.000 1.062 473 D HN 0.131 nan 8.370 nan 0.000 0.524 474 P HA -0.006 nan 4.420 nan 0.000 0.221 474 P C 0.500 177.824 177.300 0.040 0.000 1.145 474 P CA 0.876 64.030 63.100 0.089 0.000 0.795 474 P CB 0.157 31.923 31.700 0.110 0.000 0.775 475 G N -0.410 108.406 108.800 0.026 0.000 2.894 475 G HA2 -0.108 3.815 3.960 -0.062 0.000 0.263 475 G HA3 -0.108 3.815 3.960 -0.062 0.000 0.263 475 G C -0.431 174.446 174.900 -0.039 0.000 1.013 475 G CA -0.601 44.485 45.100 -0.023 0.000 1.226 475 G HN 0.199 nan 8.290 nan 0.000 0.563 476 V N 3.251 123.127 119.914 -0.063 0.000 2.508 476 V HA 0.460 4.543 4.120 -0.062 0.000 0.281 476 V C 1.191 177.200 176.094 -0.141 0.000 1.041 476 V CA 0.006 62.219 62.300 -0.145 0.000 1.016 476 V CB 1.146 32.819 31.823 -0.251 0.000 0.984 476 V HN 0.575 nan 8.190 nan 0.000 0.478 477 L N 6.734 127.874 121.223 -0.140 0.000 2.334 477 L HA 0.511 4.814 4.340 -0.062 0.000 0.272 477 L C -2.379 174.409 176.870 -0.137 0.000 1.020 477 L CA -2.116 52.654 54.840 -0.116 0.000 0.812 477 L CB 1.823 43.831 42.059 -0.084 0.000 1.264 477 L HN 0.393 nan 8.230 nan 0.000 0.439 478 P HA -0.013 nan 4.420 nan 0.000 0.264 478 P C 0.816 178.040 177.300 -0.126 0.000 1.193 478 P CA -0.095 62.928 63.100 -0.129 0.000 0.763 478 P CB 0.485 32.121 31.700 -0.106 0.000 0.810 479 L N 1.965 123.094 121.223 -0.156 0.000 2.131 479 L HA -0.006 4.296 4.340 -0.062 0.000 0.210 479 L C 1.925 178.723 176.870 -0.120 0.000 1.092 479 L CA 1.985 56.741 54.840 -0.140 0.000 0.759 479 L CB -1.550 40.390 42.059 -0.198 0.000 0.903 479 L HN 0.387 nan 8.230 nan 0.000 0.435 480 G N -0.211 108.507 108.800 -0.136 0.000 2.535 480 G HA2 0.143 4.066 3.960 -0.062 0.000 0.218 480 G HA3 0.143 4.066 3.960 -0.062 0.000 0.218 480 G C 0.809 175.666 174.900 -0.072 0.000 1.122 480 G CA 0.723 45.761 45.100 -0.103 0.000 0.769 480 G HN 0.696 nan 8.290 nan 0.000 0.549 481 A N -0.291 122.487 122.820 -0.070 0.000 3.936 481 A HA 0.608 4.891 4.320 -0.062 0.000 0.160 481 A C 1.570 179.128 177.584 -0.044 0.000 1.286 481 A CA 0.081 52.086 52.037 -0.053 0.000 1.236 481 A CB 0.118 19.085 19.000 -0.055 0.000 1.604 481 A HN -0.004 nan 8.150 nan 0.000 0.674 482 E N -0.308 119.868 120.200 -0.039 0.000 2.150 482 E HA 0.022 4.335 4.350 -0.062 0.000 0.193 482 E C 1.742 178.324 176.600 -0.030 0.000 0.985 482 E CA 1.205 57.588 56.400 -0.029 0.000 0.814 482 E CB -0.719 28.966 29.700 -0.025 0.000 0.752 482 E HN 0.921 nan 8.360 nan 0.000 0.466 483 G N 2.243 111.015 108.800 -0.046 0.000 3.282 483 G HA2 -0.469 3.454 3.960 -0.062 0.000 0.367 483 G HA3 -0.469 3.454 3.960 -0.062 0.000 0.367 483 G C 0.322 175.206 174.900 -0.027 0.000 1.377 483 G CA 1.446 46.514 45.100 -0.053 0.000 1.254 483 G HN 0.315 nan 8.290 nan 0.000 0.717 484 K N -0.558 119.840 120.400 -0.005 0.000 3.257 484 K HA -0.183 4.100 4.320 -0.062 0.000 0.270 484 K C -1.578 175.051 176.600 0.049 0.000 0.984 484 K CA 0.530 56.831 56.287 0.023 0.000 0.739 484 K CB -0.786 31.727 32.500 0.022 0.000 1.351 484 K HN 0.429 nan 8.250 nan 0.000 0.463 485 P HA -0.216 nan 4.420 nan 0.000 0.218 485 P C 1.430 178.868 177.300 0.231 0.000 1.146 485 P CA 1.008 64.208 63.100 0.166 0.000 0.813 485 P CB 0.191 32.019 31.700 0.213 0.000 0.778 486 V N 0.318 120.311 119.914 0.132 0.000 2.392 486 V HA -0.245 3.838 4.120 -0.062 0.000 0.249 486 V C 2.050 178.176 176.094 0.052 0.000 1.059 486 V CA 2.041 64.387 62.300 0.076 0.000 1.051 486 V CB -0.804 31.041 31.823 0.036 0.000 0.658 486 V HN 0.053 nan 8.190 nan 0.000 0.455 487 E N 0.049 120.292 120.200 0.071 0.000 2.150 487 E HA -0.121 4.192 4.350 -0.062 0.000 0.193 487 E C 2.253 178.924 176.600 0.118 0.000 0.985 487 E CA 1.517 57.969 56.400 0.088 0.000 0.814 487 E CB -0.512 29.249 29.700 0.102 0.000 0.752 487 E HN 0.603 nan 8.360 nan 0.000 0.466 488 V N 1.491 121.491 119.914 0.144 0.000 2.427 488 V HA -0.200 3.882 4.120 -0.062 0.000 0.248 488 V C 2.493 178.686 176.094 0.165 0.000 1.051 488 V CA 1.150 63.562 62.300 0.187 0.000 1.048 488 V CB -0.518 31.465 31.823 0.266 0.000 0.666 488 V HN 0.182 nan 8.190 nan 0.000 0.456 489 L N -0.454 120.839 121.223 0.118 0.000 2.083 489 L HA -0.179 4.124 4.340 -0.062 0.000 0.209 489 L C 2.588 179.418 176.870 -0.068 0.000 1.083 489 L CA 1.646 56.473 54.840 -0.021 0.000 0.752 489 L CB -0.613 41.395 42.059 -0.085 0.000 0.899 489 L HN 0.287 nan 8.230 nan 0.000 0.433 490 K N -0.571 119.756 120.400 -0.123 0.000 2.097 490 K HA -0.112 4.171 4.320 -0.062 0.000 0.205 490 K C 2.086 178.541 176.600 -0.242 0.000 1.050 490 K CA 1.718 57.794 56.287 -0.350 0.000 0.938 490 K CB -0.265 31.828 32.500 -0.678 0.000 0.718 490 K HN 0.263 nan 8.250 nan 0.000 0.442 491 T N 1.809 116.406 114.554 0.071 0.000 2.746 491 T HA -0.081 4.232 4.350 -0.062 0.000 0.267 491 T C 1.910 176.698 174.700 0.147 0.000 1.039 491 T CA 1.031 63.309 62.100 0.298 0.000 1.142 491 T CB -0.169 68.849 68.868 0.249 0.000 0.866 491 T HN 0.131 nan 8.240 nan 0.000 0.444 492 I N 0.945 121.559 120.570 0.073 0.000 2.226 492 I HA -0.182 3.951 4.170 -0.062 0.000 0.245 492 I C 2.760 178.884 176.117 0.012 0.000 1.100 492 I CA 1.434 62.757 61.300 0.038 0.000 1.374 492 I CB -0.352 37.666 38.000 0.030 0.000 1.057 492 I HN 0.342 nan 8.210 nan 0.000 0.413 493 E N 0.842 121.042 120.200 -0.000 0.000 2.077 493 E HA -0.270 4.043 4.350 -0.062 0.000 0.193 493 E C 2.197 178.819 176.600 0.037 0.000 0.989 493 E CA 1.300 57.695 56.400 -0.007 0.000 0.800 493 E CB -0.107 29.565 29.700 -0.046 0.000 0.746 493 E HN 0.387 nan 8.360 nan 0.000 0.452 494 F N 1.412 121.324 119.950 -0.063 0.000 2.075 494 F HA -0.150 4.339 4.527 -0.063 0.000 0.297 494 F C 1.983 177.701 175.800 -0.136 0.000 1.113 494 F CA 1.575 59.562 58.000 -0.021 0.000 1.218 494 F CB -0.322 38.780 39.000 0.171 0.000 0.984 494 F HN -0.002 nan 8.300 nan 0.000 0.472 495 I N -0.459 119.928 120.570 -0.306 0.000 2.208 495 I HA -0.351 3.782 4.170 -0.062 0.000 0.245 495 I C 2.426 178.420 176.117 -0.206 0.000 1.097 495 I CA 1.553 62.526 61.300 -0.545 0.000 1.363 495 I CB -0.816 36.909 38.000 -0.458 0.000 1.051 495 I HN 0.098 nan 8.210 nan 0.000 0.413 496 S N 0.651 116.292 115.700 -0.099 0.000 2.368 496 S HA -0.185 4.248 4.470 -0.062 0.000 0.225 496 S C 2.156 176.726 174.600 -0.049 0.000 1.030 496 S CA 1.722 59.903 58.200 -0.031 0.000 0.999 496 S CB -0.428 62.764 63.200 -0.013 0.000 0.844 496 S HN 0.648 nan 8.310 nan 0.000 0.459 497 S N 1.316 116.958 115.700 -0.097 0.000 2.442 497 S HA -0.001 4.432 4.470 -0.062 0.000 0.236 497 S C 1.447 175.989 174.600 -0.096 0.000 1.007 497 S CA 0.713 58.860 58.200 -0.089 0.000 0.965 497 S CB -0.215 62.933 63.200 -0.088 0.000 0.773 497 S HN 0.211 nan 8.310 nan 0.000 0.504 498 K N 0.855 121.183 120.400 -0.120 0.000 2.444 498 K HA 0.261 4.544 4.320 -0.062 0.000 0.193 498 K C 1.422 178.096 176.600 0.123 0.000 1.024 498 K CA 0.622 56.927 56.287 0.030 0.000 1.077 498 K CB -0.453 32.101 32.500 0.090 0.000 0.833 498 K HN 0.621 nan 8.250 nan 0.000 0.517 499 G N 1.196 110.012 108.800 0.027 0.000 2.141 499 G HA2 -0.241 3.682 3.960 -0.062 0.000 0.242 499 G HA3 -0.241 3.682 3.960 -0.062 0.000 0.242 499 G C -0.227 174.532 174.900 -0.236 0.000 0.982 499 G CA -0.335 44.696 45.100 -0.114 0.000 0.662 499 G HN 0.179 nan 8.290 nan 0.000 0.527 500 F N 1.042 121.000 119.950 0.013 0.000 2.450 500 F HA 0.528 5.018 4.527 -0.061 0.000 0.332 500 F C 0.793 176.586 175.800 -0.013 0.000 1.093 500 F CA -1.250 56.786 58.000 0.059 0.000 1.003 500 F CB 0.945 40.119 39.000 0.291 0.000 1.151 500 F HN -0.107 nan 8.300 nan 0.000 0.474 501 N N 0.779 119.491 118.700 0.021 0.000 2.444 501 N HA 0.285 4.988 4.740 -0.062 0.000 0.255 501 N C -0.242 175.280 175.510 0.019 0.000 1.255 501 N CA 0.322 53.309 53.050 -0.105 0.000 0.933 501 N CB 1.183 39.370 38.487 -0.501 0.000 1.143 501 N HN 0.723 nan 8.380 nan 0.000 0.453 502 T N -2.797 111.777 114.554 0.033 0.000 2.901 502 T HA 0.661 4.974 4.350 -0.062 0.000 0.293 502 T C -0.158 174.586 174.700 0.075 0.000 1.084 502 T CA -0.780 61.372 62.100 0.086 0.000 1.008 502 T CB 2.255 71.186 68.868 0.104 0.000 1.170 502 T HN 0.386 nan 8.240 nan 0.000 0.509 503 T N -0.208 114.400 114.554 0.091 0.000 2.769 503 T HA 0.699 5.012 4.350 -0.062 0.000 0.306 503 T C -1.759 173.006 174.700 0.108 0.000 1.400 503 T CA -0.134 62.020 62.100 0.090 0.000 1.007 503 T CB 1.448 70.352 68.868 0.059 0.000 1.392 503 T HN 1.702 nan 8.240 nan 0.000 0.500 504 V N -0.687 119.296 119.914 0.114 0.000 3.178 504 V HA 0.935 5.018 4.120 -0.062 0.000 0.302 504 V C 0.092 176.226 176.094 0.067 0.000 1.262 504 V CA -0.498 61.865 62.300 0.105 0.000 1.030 504 V CB 1.691 33.624 31.823 0.184 0.000 1.074 504 V HN 1.194 nan 8.190 nan 0.000 0.438 505 G N 1.353 110.164 108.800 0.020 0.000 3.343 505 G HA2 0.411 4.334 3.960 -0.062 0.000 0.279 505 G HA3 0.411 4.334 3.960 -0.062 0.000 0.279 505 G C 0.459 175.348 174.900 -0.019 0.000 0.919 505 G CA 0.045 45.141 45.100 -0.005 0.000 1.812 505 G HN 1.084 nan 8.290 nan 0.000 0.584 506 L N 2.151 123.390 121.223 0.026 0.000 2.011 506 L HA -0.257 4.046 4.340 -0.062 0.000 0.225 506 L C 2.777 179.625 176.870 -0.037 0.000 1.084 506 L CA 2.634 57.488 54.840 0.023 0.000 0.791 506 L CB -0.497 41.626 42.059 0.106 0.000 0.898 506 L HN 0.360 nan 8.230 nan 0.000 0.440 507 S N -0.678 115.011 115.700 -0.020 0.000 2.440 507 S HA -0.215 4.218 4.470 -0.062 0.000 0.240 507 S C 1.697 176.257 174.600 -0.066 0.000 1.014 507 S CA 1.293 59.473 58.200 -0.033 0.000 0.980 507 S CB -0.744 62.442 63.200 -0.024 0.000 0.775 507 S HN 0.607 nan 8.310 nan 0.000 0.499 508 N N 1.128 119.778 118.700 -0.085 0.000 2.453 508 N HA -0.007 4.696 4.740 -0.062 0.000 0.183 508 N C 1.432 176.859 175.510 -0.140 0.000 1.041 508 N CA 0.251 53.239 53.050 -0.103 0.000 0.900 508 N CB -0.285 38.142 38.487 -0.100 0.000 0.961 508 N HN 0.327 nan 8.380 nan 0.000 0.443 509 L N -0.271 120.845 121.223 -0.179 0.000 2.046 509 L HA 0.028 4.331 4.340 -0.062 0.000 0.208 509 L C 0.858 177.617 176.870 -0.184 0.000 1.077 509 L CA 1.016 55.717 54.840 -0.232 0.000 0.747 509 L CB -0.644 41.222 42.059 -0.323 0.000 0.896 509 L HN 0.205 nan 8.230 nan 0.000 0.432 515 D N 0.819 121.365 120.400 0.243 0.000 2.686 515 D HA -0.205 4.398 4.640 -0.062 0.000 0.235 515 D C 1.368 177.897 176.300 0.381 0.000 1.160 515 D CA 1.356 55.575 54.000 0.365 0.000 0.645 515 D CB -0.382 40.679 40.800 0.435 0.000 1.039 515 D HN 0.682 nan 8.370 nan 0.000 0.423 516 R N -0.243 120.393 120.500 0.227 0.000 2.120 516 R HA -0.134 4.169 4.340 -0.062 0.000 0.234 516 R C 2.056 178.422 176.300 0.109 0.000 1.123 516 R CA 1.913 58.133 56.100 0.199 0.000 0.975 516 R CB -0.465 29.874 30.300 0.065 0.000 0.866 516 R HN 0.088 nan 8.270 nan 0.000 0.446 517 S N -0.017 115.635 115.700 -0.081 0.000 2.370 517 S HA -0.186 4.247 4.470 -0.062 0.000 0.226 517 S C 1.656 176.072 174.600 -0.307 0.000 1.033 517 S CA 1.226 59.266 58.200 -0.267 0.000 1.011 517 S CB -0.364 62.537 63.200 -0.498 0.000 0.852 517 S HN 0.623 nan 8.310 nan 0.000 0.457 518 Y N -0.531 119.779 120.300 0.016 0.000 2.263 518 Y HA -0.006 4.507 4.550 -0.061 0.000 0.292 518 Y C 2.161 178.012 175.900 -0.082 0.000 1.130 518 Y CA 1.320 59.375 58.100 -0.075 0.000 1.179 518 Y CB -0.619 37.735 38.460 -0.176 0.000 0.998 518 Y HN 0.315 nan 8.280 nan 0.000 0.532 519 Y N 0.239 120.623 120.300 0.139 0.000 2.200 519 Y HA -0.217 4.302 4.550 -0.052 0.000 0.290 519 Y C 2.134 178.094 175.900 0.101 0.000 1.137 519 Y CA 1.149 59.313 58.100 0.107 0.000 1.163 519 Y CB -0.399 38.101 38.460 0.066 0.000 0.988 519 Y HN 0.127 nan 8.280 nan 0.000 0.518 520 N N -0.698 118.127 118.700 0.208 0.000 2.120 520 N HA -0.136 4.567 4.740 -0.062 0.000 0.188 520 N C 1.793 177.389 175.510 0.143 0.000 1.024 520 N CA 1.889 55.028 53.050 0.149 0.000 0.852 520 N CB -0.864 37.665 38.487 0.071 0.000 1.003 520 N HN 0.276 nan 8.380 nan 0.000 0.424 521 T N 1.105 115.704 114.554 0.075 0.000 2.708 521 T HA -0.050 4.263 4.350 -0.062 0.000 0.266 521 T C 2.001 176.736 174.700 0.057 0.000 1.037 521 T CA 1.468 63.593 62.100 0.041 0.000 1.146 521 T CB -0.420 68.453 68.868 0.008 0.000 0.865 521 T HN 0.338 nan 8.240 nan 0.000 0.435 522 A N 0.944 123.813 122.820 0.083 0.000 1.908 522 A HA -0.063 4.220 4.320 -0.062 0.000 0.218 522 A C 2.044 179.675 177.584 0.079 0.000 1.181 522 A CA 1.496 53.572 52.037 0.065 0.000 0.627 522 A CB -1.014 18.026 19.000 0.066 0.000 0.818 522 A HN 0.486 nan 8.150 nan 0.000 0.445 523 F N -0.104 119.868 119.950 0.035 0.000 2.146 523 F HA -0.106 4.394 4.527 -0.045 0.000 0.298 523 F C 1.870 177.676 175.800 0.010 0.000 1.096 523 F CA 1.614 59.633 58.000 0.033 0.000 1.275 523 F CB -0.222 38.810 39.000 0.054 0.000 1.008 523 F HN 0.211 nan 8.300 nan 0.000 0.480 524 L N -0.079 121.206 121.223 0.103 0.000 2.017 524 L HA -0.161 4.142 4.340 -0.062 0.000 0.208 524 L C 2.254 179.026 176.870 -0.164 0.000 1.073 524 L CA 1.678 56.511 54.840 -0.012 0.000 0.745 524 L CB -1.009 41.062 42.059 0.020 0.000 0.894 524 L HN 0.056 nan 8.230 nan 0.000 0.432 525 V N -0.334 119.499 119.914 -0.134 0.000 2.287 525 V HA -0.328 3.755 4.120 -0.062 0.000 0.248 525 V C 2.577 178.564 176.094 -0.179 0.000 1.053 525 V CA 2.135 64.345 62.300 -0.150 0.000 1.027 525 V CB -0.621 31.144 31.823 -0.097 0.000 0.646 525 V HN 0.442 nan 8.190 nan 0.000 0.447 526 L N 0.278 121.374 121.223 -0.212 0.000 2.017 526 L HA -0.088 4.214 4.340 -0.062 0.000 0.208 526 L C 2.697 179.376 176.870 -0.318 0.000 1.073 526 L CA 1.804 56.492 54.840 -0.252 0.000 0.745 526 L CB -1.239 40.651 42.059 -0.282 0.000 0.894 526 L HN 0.471 nan 8.230 nan 0.000 0.432 527 G N 0.346 108.863 108.800 -0.471 0.000 2.446 527 G HA2 -0.246 3.677 3.960 -0.062 0.000 0.217 527 G HA3 -0.246 3.677 3.960 -0.062 0.000 0.217 527 G C 1.586 176.386 174.900 -0.166 0.000 1.168 527 G CA 0.824 45.697 45.100 -0.378 0.000 0.771 527 G HN 0.296 nan 8.290 nan 0.000 0.551 528 I N 1.778 122.252 120.570 -0.161 0.000 2.286 528 I HA -0.197 3.936 4.170 -0.062 0.000 0.248 528 I C 3.086 179.150 176.117 -0.089 0.000 1.115 528 I CA 1.468 62.699 61.300 -0.116 0.000 1.392 528 I CB -0.201 37.657 38.000 -0.237 0.000 1.065 528 I HN 0.355 nan 8.210 nan 0.000 0.418 529 S N 0.454 116.086 115.700 -0.113 0.000 2.474 529 S HA -0.096 4.337 4.470 -0.062 0.000 0.235 529 S C 1.736 176.293 174.600 -0.071 0.000 0.997 529 S CA 0.710 58.858 58.200 -0.086 0.000 0.949 529 S CB -0.117 63.027 63.200 -0.093 0.000 0.766 529 S HN 0.301 nan 8.310 nan 0.000 0.517 530 K N 0.502 120.854 120.400 -0.081 0.000 2.367 530 K HA 0.325 4.608 4.320 -0.062 0.000 0.194 530 K C 1.375 177.957 176.600 -0.031 0.000 1.027 530 K CA 0.679 56.928 56.287 -0.064 0.000 1.075 530 K CB 0.236 32.683 32.500 -0.088 0.000 0.845 530 K HN 0.580 nan 8.250 nan 0.000 0.529 531 G N 1.232 110.025 108.800 -0.012 0.000 2.205 531 G HA2 -0.198 3.725 3.960 -0.062 0.000 0.180 531 G HA3 -0.198 3.725 3.960 -0.062 0.000 0.180 531 G C -0.249 174.690 174.900 0.065 0.000 1.004 531 G CA -0.309 44.804 45.100 0.022 0.000 0.670 531 G HN 0.182 nan 8.290 nan 0.000 0.496 532 L N 2.380 123.651 121.223 0.079 0.000 2.667 532 L HA 0.450 4.753 4.340 -0.062 0.000 0.278 532 L C 1.513 178.538 176.870 0.258 0.000 1.217 532 L CA 1.544 56.481 54.840 0.161 0.000 0.935 532 L CB 0.620 42.792 42.059 0.188 0.000 1.193 532 L HN 0.130 nan 8.230 nan 0.000 0.493 533 S N 1.610 117.410 115.700 0.165 0.000 2.446 533 S HA 0.086 4.519 4.470 -0.062 0.000 0.225 533 S C 0.517 175.003 174.600 -0.190 0.000 1.016 533 S CA 0.602 58.859 58.200 0.096 0.000 0.943 533 S CB -0.201 63.064 63.200 0.108 0.000 0.786 533 S HN 0.902 nan 8.310 nan 0.000 0.508 534 S N -0.559 114.998 115.700 -0.237 0.000 2.683 534 S HA 0.810 5.243 4.470 -0.062 0.000 0.269 534 S C -1.660 172.819 174.600 -0.202 0.000 1.165 534 S CA -0.482 57.282 58.200 -0.727 0.000 0.840 534 S CB 1.369 64.389 63.200 -0.299 0.000 1.169 534 S HN 0.688 nan 8.310 nan 0.000 0.490 535 A N 0.173 122.901 122.820 -0.153 0.000 2.565 535 A HA 0.647 4.930 4.320 -0.062 0.000 0.298 535 A C -1.662 175.957 177.584 0.059 0.000 1.062 535 A CA -0.678 51.419 52.037 0.100 0.000 0.723 535 A CB 0.535 19.729 19.000 0.324 0.000 1.282 535 A HN 0.812 nan 8.150 nan 0.000 0.400 536 I N 3.422 124.025 120.570 0.054 0.000 2.379 536 I HA 0.496 4.629 4.170 -0.062 0.000 0.290 536 I C 0.607 176.752 176.117 0.047 0.000 1.063 536 I CA 0.761 62.079 61.300 0.031 0.000 1.351 536 I CB 0.186 38.192 38.000 0.011 0.000 1.410 536 I HN 0.761 nan 8.210 nan 0.000 0.505 537 M N 3.441 123.070 119.600 0.048 0.000 2.843 537 M HA 0.567 5.009 4.480 -0.062 0.000 0.273 537 M C -1.020 175.300 176.300 0.034 0.000 1.286 537 M CA -1.021 54.311 55.300 0.054 0.000 0.807 537 M CB 1.756 34.414 32.600 0.098 0.000 1.684 537 M HN 0.237 nan 8.290 nan 0.000 0.458 538 N N 2.656 121.372 118.700 0.027 0.000 2.469 538 N HA 0.367 5.070 4.740 -0.062 0.000 0.239 538 N C -2.088 173.434 175.510 0.019 0.000 1.053 538 N CA -2.037 51.021 53.050 0.015 0.000 0.937 538 N CB 0.828 39.316 38.487 0.002 0.000 1.163 538 N HN 0.450 nan 8.380 nan 0.000 0.509 539 P HA -0.050 nan 4.420 nan 0.000 0.242 539 P C 0.667 177.977 177.300 0.016 0.000 1.197 539 P CA 0.389 63.505 63.100 0.026 0.000 0.765 539 P CB 0.486 32.203 31.700 0.029 0.000 0.936 540 L N -0.282 120.947 121.223 0.009 0.000 2.592 540 L HA 0.172 4.475 4.340 -0.062 0.000 0.227 540 L C 0.990 177.857 176.870 -0.004 0.000 1.127 540 L CA 0.697 55.540 54.840 0.005 0.000 0.884 540 L CB -0.931 41.132 42.059 0.005 0.000 1.065 540 L HN -0.113 nan 8.230 nan 0.000 0.457 541 D N 0.416 120.810 120.400 -0.010 0.000 2.435 541 D HA -0.050 4.553 4.640 -0.062 0.000 0.230 541 D C 1.271 177.555 176.300 -0.026 0.000 1.215 541 D CA 0.162 54.145 54.000 -0.029 0.000 0.947 541 D CB 0.779 41.555 40.800 -0.040 0.000 1.048 541 D HN 0.289 nan 8.370 nan 0.000 0.512 542 E N 1.741 121.928 120.200 -0.022 0.000 2.097 542 E HA -0.207 4.106 4.350 -0.062 0.000 0.196 542 E C 1.157 177.745 176.600 -0.020 0.000 1.000 542 E CA 1.471 57.863 56.400 -0.014 0.000 0.804 542 E CB 0.394 30.090 29.700 -0.007 0.000 0.740 542 E HN 0.419 nan 8.360 nan 0.000 0.454 543 T N 1.249 115.779 114.554 -0.040 0.000 2.684 543 T HA -0.187 4.126 4.350 -0.062 0.000 0.267 543 T C 1.757 176.431 174.700 -0.043 0.000 1.036 543 T CA 1.272 63.346 62.100 -0.042 0.000 1.148 543 T CB -0.318 68.492 68.868 -0.097 0.000 0.863 543 T HN 0.140 nan 8.240 nan 0.000 0.436 544 L N 0.738 121.926 121.223 -0.058 0.000 2.017 544 L HA -0.025 4.278 4.340 -0.062 0.000 0.208 544 L C 2.201 179.059 176.870 -0.021 0.000 1.073 544 L CA 1.792 56.609 54.840 -0.038 0.000 0.745 544 L CB -0.626 41.415 42.059 -0.030 0.000 0.894 544 L HN 0.149 nan 8.230 nan 0.000 0.432 545 M N -0.654 118.940 119.600 -0.010 0.000 2.132 545 M HA -0.169 4.274 4.480 -0.062 0.000 0.263 545 M C 2.247 178.544 176.300 -0.006 0.000 1.065 545 M CA 1.591 56.892 55.300 0.002 0.000 1.122 545 M CB -0.992 31.615 32.600 0.013 0.000 1.365 545 M HN 0.273 nan 8.290 nan 0.000 0.411 546 K N -0.600 119.795 120.400 -0.008 0.000 2.097 546 K HA -0.072 4.211 4.320 -0.062 0.000 0.205 546 K C 1.961 178.552 176.600 -0.016 0.000 1.050 546 K CA 1.583 57.866 56.287 -0.007 0.000 0.938 546 K CB -0.213 32.285 32.500 -0.002 0.000 0.718 546 K HN 0.310 nan 8.250 nan 0.000 0.442 547 T N 1.904 116.446 114.554 -0.021 0.000 2.904 547 T HA -0.093 4.220 4.350 -0.062 0.000 0.267 547 T C 1.692 176.358 174.700 -0.057 0.000 1.059 547 T CA 0.733 62.815 62.100 -0.030 0.000 1.137 547 T CB -0.108 68.747 68.868 -0.023 0.000 0.879 547 T HN 0.098 nan 8.240 nan 0.000 0.467 548 L N 2.029 123.211 121.223 -0.068 0.000 2.017 548 L HA 0.015 4.318 4.340 -0.062 0.000 0.208 548 L C 1.976 178.788 176.870 -0.096 0.000 1.073 548 L CA 1.832 56.599 54.840 -0.121 0.000 0.745 548 L CB -1.008 40.982 42.059 -0.114 0.000 0.894 548 L HN 0.130 nan 8.230 nan 0.000 0.432 549 N N -0.452 118.221 118.700 -0.046 0.000 2.120 549 N HA -0.174 4.529 4.740 -0.062 0.000 0.188 549 N C 1.858 177.349 175.510 -0.032 0.000 1.024 549 N CA 1.590 54.625 53.050 -0.025 0.000 0.852 549 N CB -0.263 38.220 38.487 -0.006 0.000 1.003 549 N HN 0.528 nan 8.380 nan 0.000 0.424 550 A N -0.619 122.181 122.820 -0.033 0.000 1.908 550 A HA -0.158 4.125 4.320 -0.062 0.000 0.218 550 A C 2.266 179.824 177.584 -0.043 0.000 1.181 550 A CA 2.137 54.156 52.037 -0.031 0.000 0.627 550 A CB -1.238 17.746 19.000 -0.027 0.000 0.818 550 A HN 0.421 nan 8.150 nan 0.000 0.445 551 T N 0.570 115.085 114.554 -0.065 0.000 2.746 551 T HA -0.099 4.214 4.350 -0.062 0.000 0.267 551 T C 1.781 176.437 174.700 -0.073 0.000 1.039 551 T CA 1.526 63.577 62.100 -0.081 0.000 1.142 551 T CB -0.397 68.394 68.868 -0.128 0.000 0.866 551 T HN 0.393 nan 8.240 nan 0.000 0.444 552 L N 0.676 121.856 121.223 -0.071 0.000 2.141 552 L HA -0.055 4.248 4.340 -0.062 0.000 0.209 552 L C 2.623 179.482 176.870 -0.019 0.000 1.094 552 L CA 0.704 55.521 54.840 -0.040 0.000 0.763 552 L CB -0.672 41.377 42.059 -0.017 0.000 0.908 552 L HN 0.155 nan 8.230 nan 0.000 0.437 553 V N 0.158 120.060 119.914 -0.020 0.000 2.307 553 V HA -0.258 3.825 4.120 -0.062 0.000 0.245 553 V C 2.329 178.413 176.094 -0.016 0.000 1.045 553 V CA 1.670 63.962 62.300 -0.013 0.000 1.024 553 V CB -0.223 31.592 31.823 -0.012 0.000 0.651 553 V HN 0.292 nan 8.190 nan 0.000 0.449 554 I N -0.445 120.111 120.570 -0.023 0.000 2.226 554 I HA -0.224 3.909 4.170 -0.062 0.000 0.245 554 I C 1.932 178.036 176.117 -0.022 0.000 1.100 554 I CA 1.318 62.604 61.300 -0.023 0.000 1.374 554 I CB -0.245 37.737 38.000 -0.030 0.000 1.057 554 I HN 0.268 nan 8.210 nan 0.000 0.413 555 L N 0.628 121.835 121.223 -0.026 0.000 2.650 555 L HA 0.008 4.311 4.340 -0.062 0.000 0.235 555 L C 0.730 177.594 176.870 -0.010 0.000 1.149 555 L CA 0.763 55.590 54.840 -0.021 0.000 0.887 555 L CB -1.419 40.623 42.059 -0.029 0.000 1.021 555 L HN 0.262 nan 8.230 nan 0.000 0.441 556 E N -1.086 119.110 120.200 -0.007 0.000 2.476 556 E HA -0.312 4.001 4.350 -0.062 0.000 0.251 556 E C 0.833 177.437 176.600 0.007 0.000 1.130 556 E CA 0.465 56.865 56.400 -0.001 0.000 0.736 556 E CB -1.281 28.418 29.700 -0.001 0.000 1.298 556 E HN 0.507 nan 8.360 nan 0.000 0.400 557 K N 0.182 120.589 120.400 0.011 0.000 2.358 557 K HA 0.182 4.465 4.320 -0.062 0.000 0.197 557 K C 0.578 177.195 176.600 0.029 0.000 1.025 557 K CA 0.334 56.639 56.287 0.029 0.000 1.104 557 K CB 0.623 33.148 32.500 0.042 0.000 0.855 557 K HN 0.149 nan 8.250 nan 0.000 0.531 558 K N 0.000 120.409 120.400 0.015 0.000 2.780 558 K HA 0.000 4.283 4.320 -0.062 0.000 0.191 558 K CA 0.000 56.293 56.287 0.010 0.000 0.838 558 K CB 0.000 32.509 32.500 0.015 0.000 1.064 558 K HN 0.000 nan 8.250 nan 0.000 0.543