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 2oip_1_C DATA FIRST_RESID 3 DATA SEQUENCE EKNVSIVVAA SVLSSGIGIN GQLPWSISED LKFFSKITNN KCDSNKKNAL DATA SEQUENCE IMGRKTWDSI GRRPLKNRII VVISSSLPQD EADPNVVVFR NLEDSIENLM DATA SEQUENCE NDDSIENIFV CGGESIYRDA LKDNFVDRIY LTRVALEDIE FDTYFPEIPE DATA SEQUENCE TFLPVYMSQT FCTKNISYDF MIFEKQEKXX XXXCDPARGQ LKSIDDTVDL DATA SEQUENCE LGEIFGIRKM GNRHKFPKEE IYNTPSIRFG REHYEFQYLD LLSRVLENGA DATA SEQUENCE YRENRTGIST YSIFGQMMRF DMRESFPLLT TKKVAIRGIF EELIWFIKGD DATA SEQUENCE TNGNHLIEKK VYIWSGNGSK EYLERIGLGH REENDLGPIY GFQWRHYNGE DATA SEQUENCE YKTMHDDYTG VGVDQLAKLI ETLKNNPKDR RHILTAWNPS ALSQMALPPC DATA SEQUENCE HVLSQYYVTN DNCLSCNLYQ RSCDLGLGSP FNIASYAILT MMLAQVCGYE DATA SEQUENCE PGELAIFIGD AHIYENHLTQ LKEQLSRTPR PFPQLKFKRK VENIEDFKWE DATA SEQUENCE DIELIGYYPY PTIKMDMAV 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.581 176.600 -0.031 0.000 1.382 3 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 3 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 4 K N 0.624 120.999 120.400 -0.043 0.000 2.409 4 K HA 0.541 4.861 4.320 0.000 0.000 0.252 4 K C -0.571 175.992 176.600 -0.062 0.000 1.036 4 K CA -1.007 55.248 56.287 -0.055 0.000 0.871 4 K CB 1.294 33.751 32.500 -0.071 0.000 1.374 4 K HN 0.168 nan 8.250 nan 0.000 0.459 5 N N 0.585 119.234 118.700 -0.085 0.000 2.430 5 N HA 0.202 4.942 4.740 0.000 0.000 0.265 5 N C -1.527 173.884 175.510 -0.165 0.000 1.100 5 N CA -0.259 52.735 53.050 -0.093 0.000 0.961 5 N CB 1.139 39.575 38.487 -0.085 0.000 1.075 5 N HN 0.121 nan 8.380 nan 0.000 0.478 6 V N 3.233 123.094 119.914 -0.088 0.000 2.357 6 V HA 0.574 4.694 4.120 0.000 0.000 0.284 6 V C -0.738 175.361 176.094 0.010 0.000 1.018 6 V CA -0.245 62.003 62.300 -0.087 0.000 0.841 6 V CB 1.014 32.830 31.823 -0.012 0.000 0.991 6 V HN 0.686 nan 8.190 nan 0.000 0.437 7 S N 6.783 122.471 115.700 -0.019 0.000 2.619 7 S HA 0.634 5.104 4.470 0.000 0.000 0.280 7 S C -0.551 174.222 174.600 0.288 0.000 1.150 7 S CA -0.748 57.559 58.200 0.180 0.000 0.978 7 S CB 1.212 64.580 63.200 0.280 0.000 1.041 7 S HN 0.719 nan 8.310 nan 0.000 0.485 8 I N 2.240 122.994 120.570 0.306 0.000 2.892 8 I HA 0.196 4.366 4.170 0.000 0.000 0.287 8 I C -0.501 175.836 176.117 0.367 0.000 1.205 8 I CA -0.144 61.370 61.300 0.356 0.000 1.409 8 I CB 0.702 38.887 38.000 0.309 0.000 1.367 8 I HN 0.460 nan 8.210 nan 0.000 0.597 9 V N 6.657 126.775 119.914 0.340 0.000 2.569 9 V HA 0.549 4.669 4.120 0.000 0.000 0.301 9 V C -0.352 175.906 176.094 0.273 0.000 1.044 9 V CA -0.508 61.928 62.300 0.228 0.000 0.874 9 V CB 1.946 33.714 31.823 -0.091 0.000 1.002 9 V HN 0.528 nan 8.190 nan 0.000 0.424 10 V N 3.450 123.463 119.914 0.165 0.000 3.226 10 V HA 0.994 5.114 4.120 0.000 0.000 0.304 10 V C -1.362 174.801 176.094 0.115 0.000 1.336 10 V CA -0.016 62.327 62.300 0.071 0.000 1.066 10 V CB 2.679 34.187 31.823 -0.526 0.000 1.087 10 V HN 1.326 nan 8.190 nan 0.000 0.451 11 A N 2.528 125.444 122.820 0.159 0.000 2.530 11 A HA 0.993 5.313 4.320 0.000 0.000 0.279 11 A C -0.507 177.279 177.584 0.338 0.000 1.109 11 A CA 0.210 52.413 52.037 0.277 0.000 0.763 11 A CB 1.051 20.352 19.000 0.503 0.000 1.257 11 A HN 2.083 nan 8.150 nan 0.000 0.424 12 A N 1.433 124.329 122.820 0.127 0.000 2.387 12 A HA 0.910 5.231 4.320 0.000 0.000 0.303 12 A C 0.462 178.050 177.584 0.006 0.000 1.145 12 A CA 0.033 52.156 52.037 0.143 0.000 0.801 12 A CB 0.839 19.832 19.000 -0.012 0.000 1.342 12 A HN 2.011 nan 8.150 nan 0.000 0.440 13 S N -0.063 115.617 115.700 -0.032 0.000 2.572 13 S HA 0.220 4.690 4.470 0.000 0.000 0.279 13 S C 1.028 175.540 174.600 -0.146 0.000 1.341 13 S CA 0.121 58.241 58.200 -0.134 0.000 1.043 13 S CB 1.105 64.161 63.200 -0.240 0.000 0.887 13 S HN 1.581 nan 8.310 nan 0.000 0.516 14 V N 3.419 123.237 119.914 -0.160 0.000 2.332 14 V HA -0.141 3.979 4.120 0.000 0.000 0.248 14 V C 1.882 177.883 176.094 -0.154 0.000 1.055 14 V CA 2.004 64.223 62.300 -0.136 0.000 1.038 14 V CB -0.757 31.000 31.823 -0.109 0.000 0.651 14 V HN 0.905 nan 8.190 nan 0.000 0.450 15 L N -0.025 121.066 121.223 -0.221 0.000 2.145 15 L HA 0.054 4.394 4.340 0.000 0.000 0.201 15 L C 2.193 178.975 176.870 -0.146 0.000 1.075 15 L CA 1.553 56.270 54.840 -0.205 0.000 0.773 15 L CB -0.478 41.419 42.059 -0.271 0.000 0.936 15 L HN 0.530 nan 8.230 nan 0.000 0.451 16 S N -2.386 113.229 115.700 -0.140 0.000 2.593 16 S HA 0.127 4.597 4.470 0.000 0.000 0.236 16 S C 0.728 175.312 174.600 -0.026 0.000 0.991 16 S CA 0.024 58.165 58.200 -0.099 0.000 0.963 16 S CB 0.543 63.708 63.200 -0.059 0.000 0.865 16 S HN 0.256 nan 8.310 nan 0.000 0.488 17 S N 0.635 116.303 115.700 -0.054 0.000 3.533 17 S HA -0.120 4.350 4.470 0.000 0.000 0.347 17 S C 0.772 175.398 174.600 0.042 0.000 1.101 17 S CA 0.498 58.714 58.200 0.026 0.000 1.009 17 S CB -1.980 61.301 63.200 0.134 0.000 0.916 17 S HN 1.132 nan 8.310 nan 0.000 0.496 18 G N 0.566 109.173 108.800 -0.320 0.000 2.398 18 G HA2 0.466 4.426 3.960 0.000 0.000 0.246 18 G HA3 0.466 4.426 3.960 0.000 0.000 0.246 18 G C 0.838 175.602 174.900 -0.227 0.000 1.289 18 G CA -0.117 44.513 45.100 -0.784 0.000 0.869 18 G HN 0.797 nan 8.290 nan 0.000 0.543 19 I N 0.095 120.635 120.570 -0.051 0.000 4.403 19 I HA 0.524 4.694 4.170 0.000 0.000 0.331 19 I C 0.668 176.758 176.117 -0.044 0.000 1.327 19 I CA -0.204 61.144 61.300 0.080 0.000 1.175 19 I CB 0.870 38.982 38.000 0.188 0.000 1.165 19 I HN 0.547 nan 8.210 nan 0.000 0.413 20 G N 1.777 110.578 108.800 0.001 0.000 2.720 20 G HA2 0.629 4.590 3.960 0.000 0.000 0.295 20 G HA3 0.629 4.590 3.960 0.000 0.000 0.295 20 G C -2.154 172.731 174.900 -0.025 0.000 1.437 20 G CA -0.470 44.596 45.100 -0.058 0.000 0.886 20 G HN 0.089 nan 8.290 nan 0.000 0.509 21 I N 0.389 120.907 120.570 -0.087 0.000 2.586 21 I HA 0.493 4.663 4.170 0.000 0.000 0.288 21 I C -0.254 175.809 176.117 -0.091 0.000 1.147 21 I CA -0.581 60.662 61.300 -0.095 0.000 1.047 21 I CB 1.641 39.542 38.000 -0.166 0.000 1.244 21 I HN 0.582 nan 8.210 nan 0.000 0.429 22 N N 5.626 124.287 118.700 -0.065 0.000 2.705 22 N HA -0.191 4.549 4.740 0.000 0.000 0.255 22 N C 0.897 176.371 175.510 -0.060 0.000 1.008 22 N CA 1.366 54.383 53.050 -0.055 0.000 0.742 22 N CB -1.245 37.207 38.487 -0.058 0.000 0.906 22 N HN 1.456 nan 8.380 nan 0.000 0.541 23 G N -0.936 107.830 108.800 -0.056 0.000 2.198 23 G HA2 -0.332 3.629 3.960 0.000 0.000 0.260 23 G HA3 -0.332 3.629 3.960 0.000 0.000 0.260 23 G C -0.146 174.703 174.900 -0.084 0.000 1.025 23 G CA 1.021 46.085 45.100 -0.060 0.000 0.769 23 G HN 0.722 nan 8.290 nan 0.000 0.507 24 Q N -1.698 118.039 119.800 -0.106 0.000 2.590 24 Q HA 0.666 5.006 4.340 0.000 0.000 0.295 24 Q C -0.129 175.749 176.000 -0.204 0.000 0.973 24 Q CA -1.101 54.617 55.803 -0.142 0.000 0.768 24 Q CB 1.384 30.043 28.738 -0.130 0.000 1.479 24 Q HN 0.236 nan 8.270 nan 0.000 0.419 25 L N 1.901 122.954 121.223 -0.283 0.000 2.436 25 L HA 0.251 4.592 4.340 0.000 0.000 0.265 25 L C -1.725 174.853 176.870 -0.485 0.000 1.168 25 L CA -1.473 53.061 54.840 -0.510 0.000 0.815 25 L CB 0.338 42.018 42.059 -0.632 0.000 1.109 25 L HN 0.571 nan 8.230 nan 0.000 0.462 26 P HA -0.040 nan 4.420 nan 0.000 0.237 26 P C -1.280 176.050 177.300 0.049 0.000 1.178 26 P CA 0.617 63.593 63.100 -0.207 0.000 0.766 26 P CB 0.116 31.884 31.700 0.114 0.000 0.876 27 W N -2.572 118.726 121.300 -0.003 0.000 3.153 27 W HA 0.512 5.172 4.660 0.000 0.000 0.316 27 W C -1.535 174.973 176.519 -0.020 0.000 1.255 27 W CA -1.197 56.144 57.345 -0.007 0.000 1.192 27 W CB 0.065 29.532 29.460 0.011 0.000 1.400 27 W HN -0.284 nan 8.180 nan 0.000 0.568 28 S N 1.911 117.770 115.700 0.265 0.000 2.622 28 S HA 0.693 5.163 4.470 0.000 0.000 0.283 28 S C -1.042 173.662 174.600 0.174 0.000 1.197 28 S CA -0.544 57.752 58.200 0.160 0.000 1.146 28 S CB -0.040 63.197 63.200 0.063 0.000 1.007 28 S HN 0.525 nan 8.310 nan 0.000 0.478 29 I N 3.514 124.207 120.570 0.206 0.000 2.359 29 I HA 0.224 4.394 4.170 0.000 0.000 0.284 29 I C 1.132 177.272 176.117 0.038 0.000 1.018 29 I CA -0.595 60.727 61.300 0.037 0.000 1.173 29 I CB 1.523 39.409 38.000 -0.191 0.000 1.326 29 I HN 0.616 nan 8.210 nan 0.000 0.462 30 S N 3.986 119.711 115.700 0.042 0.000 2.365 30 S HA -0.240 4.230 4.470 0.000 0.000 0.221 30 S C 1.642 176.285 174.600 0.071 0.000 1.037 30 S CA 1.706 59.937 58.200 0.052 0.000 1.060 30 S CB -0.201 63.031 63.200 0.053 0.000 0.974 30 S HN 0.703 nan 8.310 nan 0.000 0.427 31 E N 1.154 121.403 120.200 0.082 0.000 2.130 31 E HA -0.189 4.161 4.350 0.000 0.000 0.196 31 E C 1.730 178.449 176.600 0.198 0.000 0.998 31 E CA 1.322 57.801 56.400 0.131 0.000 0.806 31 E CB -0.393 29.420 29.700 0.189 0.000 0.738 31 E HN 0.586 nan 8.360 nan 0.000 0.459 32 D N 0.142 120.635 120.400 0.156 0.000 2.092 32 D HA -0.152 4.488 4.640 0.000 0.000 0.193 32 D C 1.734 178.237 176.300 0.339 0.000 0.994 32 D CA 1.127 55.308 54.000 0.303 0.000 0.828 32 D CB -0.100 40.819 40.800 0.199 0.000 0.963 32 D HN 0.155 nan 8.370 nan 0.000 0.450 33 L N -0.058 121.286 121.223 0.202 0.000 2.046 33 L HA -0.122 4.218 4.340 0.000 0.000 0.208 33 L C 2.676 179.638 176.870 0.153 0.000 1.077 33 L CA 1.153 56.075 54.840 0.137 0.000 0.747 33 L CB -0.549 41.526 42.059 0.028 0.000 0.896 33 L HN 0.055 nan 8.230 nan 0.000 0.432 34 K N -0.356 120.123 120.400 0.132 0.000 2.209 34 K HA -0.217 4.103 4.320 0.000 0.000 0.204 34 K C 2.098 178.771 176.600 0.121 0.000 1.048 34 K CA 1.215 57.562 56.287 0.100 0.000 0.940 34 K CB -0.050 32.498 32.500 0.081 0.000 0.729 34 K HN 0.117 nan 8.250 nan 0.000 0.451 35 F N 0.661 120.615 119.950 0.007 0.000 2.074 35 F HA -0.151 4.376 4.527 0.000 0.000 0.293 35 F C 1.840 177.614 175.800 -0.044 0.000 1.116 35 F CA 1.031 58.977 58.000 -0.089 0.000 1.212 35 F CB -0.865 38.031 39.000 -0.175 0.000 0.998 35 F HN -0.006 nan 8.300 nan 0.000 0.471 36 F N 0.800 120.629 119.950 -0.202 0.000 2.087 36 F HA -0.298 4.230 4.527 0.000 0.000 0.299 36 F C 2.877 178.456 175.800 -0.369 0.000 1.100 36 F CA 2.132 59.937 58.000 -0.326 0.000 1.226 36 F CB -1.261 37.683 39.000 -0.092 0.000 0.983 36 F HN 0.166 nan 8.300 nan 0.000 0.479 37 S N -0.046 115.743 115.700 0.149 0.000 2.359 37 S HA -0.217 4.253 4.470 0.000 0.000 0.224 37 S C 2.246 176.752 174.600 -0.156 0.000 1.035 37 S CA 1.519 59.741 58.200 0.037 0.000 1.018 37 S CB -0.375 62.844 63.200 0.031 0.000 0.876 37 S HN 0.363 nan 8.310 nan 0.000 0.448 38 K N 0.843 121.121 120.400 -0.204 0.000 2.026 38 K HA -0.020 4.300 4.320 0.000 0.000 0.208 38 K C 2.157 178.518 176.600 -0.398 0.000 1.048 38 K CA 1.073 57.215 56.287 -0.240 0.000 0.929 38 K CB -0.717 31.678 32.500 -0.174 0.000 0.713 38 K HN 0.399 nan 8.250 nan 0.000 0.439 39 I N 1.574 121.727 120.570 -0.695 0.000 2.113 39 I HA -0.244 3.926 4.170 0.000 0.000 0.238 39 I C 2.652 178.199 176.117 -0.950 0.000 1.070 39 I CA 2.035 62.812 61.300 -0.872 0.000 1.332 39 I CB -1.727 35.465 38.000 -1.348 0.000 1.044 39 I HN 0.306 nan 8.210 nan 0.000 0.402 40 T N -1.527 112.302 114.554 -1.209 0.000 2.788 40 T HA -0.186 4.164 4.350 0.000 0.000 0.268 40 T C 1.608 175.957 174.700 -0.586 0.000 1.044 40 T CA 1.785 63.034 62.100 -1.420 0.000 1.139 40 T CB -0.911 67.339 68.868 -1.029 0.000 0.867 40 T HN 0.328 nan 8.240 nan 0.000 0.454 41 N N 1.315 119.805 118.700 -0.350 0.000 2.515 41 N HA 0.077 4.817 4.740 0.000 0.000 0.185 41 N C 0.184 175.633 175.510 -0.101 0.000 1.109 41 N CA -0.202 52.757 53.050 -0.151 0.000 0.903 41 N CB -0.160 38.264 38.487 -0.105 0.000 0.969 41 N HN 0.351 nan 8.380 nan 0.000 0.450 42 N N 1.817 120.435 118.700 -0.136 0.000 2.431 42 N HA 0.017 4.757 4.740 0.000 0.000 0.265 42 N C -1.095 174.428 175.510 0.021 0.000 1.184 42 N CA 0.172 53.187 53.050 -0.059 0.000 0.943 42 N CB 0.274 38.711 38.487 -0.083 0.000 1.080 42 N HN 0.159 nan 8.380 nan 0.000 0.477 43 K N 0.774 121.183 120.400 0.015 0.000 2.555 43 K HA 0.449 4.769 4.320 0.000 0.000 0.279 43 K C -0.264 176.344 176.600 0.014 0.000 0.986 43 K CA -0.888 55.416 56.287 0.028 0.000 0.880 43 K CB 0.528 33.048 32.500 0.033 0.000 1.474 43 K HN 0.465 nan 8.250 nan 0.000 0.433 44 C N -2.276 117.031 119.300 0.012 0.000 3.188 44 C HA 0.262 4.722 4.460 0.000 0.000 0.315 44 C C 0.299 175.292 174.990 0.005 0.000 1.285 44 C CA -0.057 58.965 59.018 0.007 0.000 1.729 44 C CB -0.375 27.368 27.740 0.006 0.000 2.257 44 C HN 0.816 nan 8.230 nan 0.000 0.645 45 D N 1.904 122.308 120.400 0.006 0.000 2.347 45 D HA 0.254 4.894 4.640 0.000 0.000 0.235 45 D C 0.881 177.184 176.300 0.006 0.000 1.149 45 D CA 0.376 54.379 54.000 0.005 0.000 0.850 45 D CB 1.637 42.439 40.800 0.003 0.000 1.061 45 D HN 0.303 nan 8.370 nan 0.000 0.487 46 S N 3.793 119.496 115.700 0.005 0.000 2.369 46 S HA -0.242 4.229 4.470 0.000 0.000 0.225 46 S C 1.497 176.101 174.600 0.006 0.000 1.043 46 S CA 1.480 59.684 58.200 0.005 0.000 1.074 46 S CB -0.223 62.980 63.200 0.004 0.000 0.962 46 S HN 0.614 nan 8.310 nan 0.000 0.433 47 N N 1.247 119.950 118.700 0.005 0.000 2.289 47 N HA -0.003 4.737 4.740 0.000 0.000 0.184 47 N C 0.494 176.008 175.510 0.007 0.000 1.016 47 N CA 0.957 54.011 53.050 0.006 0.000 0.872 47 N CB -0.086 38.403 38.487 0.004 0.000 0.973 47 N HN 0.459 nan 8.380 nan 0.000 0.433 48 K N 0.348 120.752 120.400 0.007 0.000 2.098 48 K HA 0.388 4.709 4.320 0.000 0.000 0.244 48 K C -0.235 176.374 176.600 0.015 0.000 1.014 48 K CA -0.223 56.069 56.287 0.009 0.000 0.917 48 K CB 0.995 33.498 32.500 0.005 0.000 1.072 48 K HN -0.067 nan 8.250 nan 0.000 0.477 49 K N 0.658 121.071 120.400 0.020 0.000 2.536 49 K HA 0.319 4.639 4.320 0.000 0.000 0.269 49 K C -1.140 175.488 176.600 0.047 0.000 0.965 49 K CA -1.016 55.290 56.287 0.032 0.000 0.860 49 K CB 1.576 34.094 32.500 0.030 0.000 1.423 49 K HN 0.427 nan 8.250 nan 0.000 0.438 50 N N 0.607 119.356 118.700 0.081 0.000 2.487 50 N HA 0.409 5.150 4.740 0.000 0.000 0.292 50 N C -1.033 174.555 175.510 0.129 0.000 1.108 50 N CA -0.415 52.718 53.050 0.139 0.000 0.956 50 N CB 1.758 40.435 38.487 0.317 0.000 1.176 50 N HN 0.622 nan 8.380 nan 0.000 0.484 51 A N 1.770 124.660 122.820 0.117 0.000 2.305 51 A HA 0.637 4.957 4.320 0.000 0.000 0.322 51 A C -0.306 177.370 177.584 0.153 0.000 1.187 51 A CA -0.641 51.449 52.037 0.089 0.000 0.825 51 A CB 0.321 19.333 19.000 0.019 0.000 1.164 51 A HN 0.619 nan 8.150 nan 0.000 0.498 52 L N 4.127 125.428 121.223 0.130 0.000 2.408 52 L HA 0.364 4.704 4.340 0.000 0.000 0.257 52 L C -0.738 176.199 176.870 0.113 0.000 1.053 52 L CA -0.224 54.715 54.840 0.165 0.000 0.922 52 L CB 0.301 42.472 42.059 0.188 0.000 1.261 52 L HN 0.586 nan 8.230 nan 0.000 0.458 53 I N 4.529 125.148 120.570 0.082 0.000 2.618 53 I HA 0.192 4.363 4.170 0.000 0.000 0.284 53 I C 0.406 176.552 176.117 0.050 0.000 1.146 53 I CA 0.597 61.917 61.300 0.033 0.000 1.425 53 I CB 0.639 38.637 38.000 -0.003 0.000 1.383 53 I HN 0.667 nan 8.210 nan 0.000 0.562 54 M N 4.412 124.029 119.600 0.028 0.000 2.520 54 M HA 0.663 5.144 4.480 0.000 0.000 0.283 54 M C -0.319 175.989 176.300 0.013 0.000 1.237 54 M CA -0.815 54.501 55.300 0.026 0.000 0.885 54 M CB 1.687 34.346 32.600 0.097 0.000 1.727 54 M HN 0.451 nan 8.290 nan 0.000 0.468 55 G N 1.063 109.857 108.800 -0.010 0.000 2.594 55 G HA2 0.201 4.161 3.960 0.000 0.000 0.243 55 G HA3 0.201 4.161 3.960 0.000 0.000 0.243 55 G C 0.362 175.304 174.900 0.069 0.000 1.229 55 G CA -0.436 44.669 45.100 0.009 0.000 0.843 55 G HN 0.980 nan 8.290 nan 0.000 0.578 56 R N 0.688 121.232 120.500 0.074 0.000 2.080 56 R HA -0.102 4.238 4.340 0.000 0.000 0.236 56 R C 2.298 178.695 176.300 0.161 0.000 1.137 56 R CA 1.723 57.904 56.100 0.134 0.000 0.943 56 R CB -0.336 30.021 30.300 0.096 0.000 0.846 56 R HN 0.616 nan 8.270 nan 0.000 0.431 57 K N -0.588 119.865 120.400 0.088 0.000 2.286 57 K HA -0.111 4.209 4.320 0.000 0.000 0.203 57 K C 1.900 178.529 176.600 0.048 0.000 1.045 57 K CA 1.764 58.085 56.287 0.056 0.000 0.935 57 K CB -0.023 32.495 32.500 0.030 0.000 0.737 57 K HN 0.280 nan 8.250 nan 0.000 0.460 58 T N 0.270 114.869 114.554 0.075 0.000 2.852 58 T HA -0.125 4.225 4.350 0.000 0.000 0.256 58 T C 1.130 175.895 174.700 0.108 0.000 1.038 58 T CA 0.480 62.617 62.100 0.063 0.000 1.141 58 T CB -0.189 68.716 68.868 0.061 0.000 0.869 58 T HN 0.489 nan 8.240 nan 0.000 0.439 59 W N 2.418 123.702 121.300 -0.026 0.000 2.387 59 W HA -0.167 4.493 4.660 0.000 0.000 0.272 59 W C 0.879 177.381 176.519 -0.028 0.000 1.224 59 W CA 0.929 58.261 57.345 -0.021 0.000 1.210 59 W CB -0.063 29.392 29.460 -0.008 0.000 1.125 59 W HN 0.275 nan 8.180 nan 0.000 0.572 60 D N 0.038 120.404 120.400 -0.057 0.000 2.110 60 D HA -0.139 4.501 4.640 0.000 0.000 0.202 60 D C 2.347 178.533 176.300 -0.191 0.000 0.975 60 D CA 1.762 55.662 54.000 -0.168 0.000 0.839 60 D CB -0.710 40.057 40.800 -0.055 0.000 0.996 60 D HN 0.020 nan 8.370 nan 0.000 0.464 61 S N 0.890 116.518 115.700 -0.120 0.000 2.400 61 S HA -0.111 4.359 4.470 0.000 0.000 0.232 61 S C 1.792 176.295 174.600 -0.162 0.000 1.025 61 S CA 0.251 58.376 58.200 -0.125 0.000 0.993 61 S CB -0.071 63.072 63.200 -0.095 0.000 0.808 61 S HN 0.270 nan 8.310 nan 0.000 0.478 62 I N 1.356 121.815 120.570 -0.186 0.000 3.444 62 I HA 0.023 4.193 4.170 0.000 0.000 0.287 62 I C 1.437 177.374 176.117 -0.299 0.000 1.302 62 I CA 0.875 62.048 61.300 -0.212 0.000 1.368 62 I CB -1.340 36.570 38.000 -0.150 0.000 1.048 62 I HN 0.463 nan 8.210 nan 0.000 0.487 63 G N 2.040 110.638 108.800 -0.337 0.000 2.148 63 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 63 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 63 G C 0.773 175.360 174.900 -0.521 0.000 0.981 63 G CA 0.283 45.178 45.100 -0.341 0.000 0.670 63 G HN 0.497 nan 8.290 nan 0.000 0.528 64 R N -1.903 118.021 120.500 -0.960 0.000 3.741 64 R HA -0.194 4.146 4.340 0.000 0.000 0.292 64 R C 1.080 176.763 176.300 -1.028 0.000 1.176 64 R CA 1.629 56.714 56.100 -1.692 0.000 0.794 64 R CB -0.859 28.844 30.300 -0.995 0.000 1.213 64 R HN 0.550 nan 8.270 nan 0.000 0.494 65 R N 0.477 120.607 120.500 -0.618 0.000 2.549 65 R HA 0.469 4.809 4.340 0.000 0.000 0.259 65 R C -1.829 174.481 176.300 0.016 0.000 1.095 65 R CA -1.772 54.208 56.100 -0.199 0.000 1.148 65 R CB 0.138 30.354 30.300 -0.141 0.000 1.181 65 R HN -0.005 nan 8.270 nan 0.000 0.571 66 P HA 0.407 nan 4.420 nan 0.000 0.284 66 P C -0.792 176.581 177.300 0.120 0.000 1.287 66 P CA -0.566 62.658 63.100 0.206 0.000 0.824 66 P CB 1.059 32.853 31.700 0.156 0.000 1.180 67 L N 0.376 121.672 121.223 0.123 0.000 2.316 67 L HA 0.388 4.728 4.340 0.000 0.000 0.280 67 L C 0.812 177.719 176.870 0.062 0.000 1.006 67 L CA -0.961 53.927 54.840 0.081 0.000 0.836 67 L CB 1.381 43.502 42.059 0.103 0.000 1.221 67 L HN 0.393 nan 8.230 nan 0.000 0.418 68 K N 3.812 124.236 120.400 0.041 0.000 2.569 68 K HA -0.129 4.192 4.320 0.000 0.000 0.280 68 K C 0.568 177.185 176.600 0.028 0.000 0.984 68 K CA 0.606 56.911 56.287 0.030 0.000 1.064 68 K CB 0.205 32.716 32.500 0.018 0.000 0.866 68 K HN 0.707 nan 8.250 nan 0.000 0.492 69 N N 1.248 119.963 118.700 0.026 0.000 2.732 69 N HA -0.237 4.503 4.740 0.000 0.000 0.250 69 N C -0.856 174.671 175.510 0.029 0.000 1.097 69 N CA 1.390 54.453 53.050 0.022 0.000 0.812 69 N CB -0.775 37.720 38.487 0.012 0.000 1.148 69 N HN 0.580 nan 8.380 nan 0.000 0.572 70 R N -0.416 120.108 120.500 0.040 0.000 2.837 70 R HA 0.603 4.944 4.340 0.000 0.000 0.271 70 R C -0.581 175.752 176.300 0.055 0.000 0.993 70 R CA -0.785 55.346 56.100 0.051 0.000 0.931 70 R CB 1.167 31.503 30.300 0.060 0.000 1.206 70 R HN -0.111 nan 8.270 nan 0.000 0.474 71 I N 2.685 123.288 120.570 0.054 0.000 2.347 71 I HA 0.260 4.430 4.170 0.000 0.000 0.283 71 I C 0.062 176.202 176.117 0.038 0.000 1.058 71 I CA -0.126 61.199 61.300 0.041 0.000 1.202 71 I CB 0.725 38.745 38.000 0.033 0.000 1.386 71 I HN 0.400 nan 8.210 nan 0.000 0.475 72 I N 5.707 126.293 120.570 0.026 0.000 2.754 72 I HA 0.112 4.283 4.170 0.000 0.000 0.285 72 I C -0.142 175.934 176.117 -0.068 0.000 1.166 72 I CA -0.033 61.266 61.300 -0.003 0.000 1.417 72 I CB 0.687 38.674 38.000 -0.021 0.000 1.382 72 I HN 0.112 nan 8.210 nan 0.000 0.588 73 V N 6.951 126.831 119.914 -0.057 0.000 2.447 73 V HA 0.260 4.380 4.120 0.000 0.000 0.292 73 V C -0.043 176.002 176.094 -0.082 0.000 1.021 73 V CA -0.557 61.718 62.300 -0.041 0.000 0.850 73 V CB 1.730 33.555 31.823 0.004 0.000 1.005 73 V HN 0.394 nan 8.190 nan 0.000 0.426 74 V N 5.890 125.703 119.914 -0.168 0.000 2.837 74 V HA 0.559 4.679 4.120 0.000 0.000 0.310 74 V C -0.419 175.648 176.094 -0.046 0.000 1.059 74 V CA -0.641 61.552 62.300 -0.178 0.000 1.004 74 V CB 1.985 33.558 31.823 -0.416 0.000 1.045 74 V HN 0.633 nan 8.190 nan 0.000 0.465 75 I N 2.386 122.945 120.570 -0.019 0.000 2.439 75 I HA 0.563 4.733 4.170 0.000 0.000 0.283 75 I C -0.097 176.030 176.117 0.017 0.000 1.023 75 I CA 0.607 61.920 61.300 0.023 0.000 1.100 75 I CB 1.635 39.650 38.000 0.025 0.000 1.238 75 I HN 0.614 nan 8.210 nan 0.000 0.445 76 S N 2.280 117.991 115.700 0.018 0.000 2.556 76 S HA 0.471 4.942 4.470 0.000 0.000 0.271 76 S C 0.761 175.373 174.600 0.019 0.000 1.135 76 S CA -0.444 57.768 58.200 0.020 0.000 0.858 76 S CB 1.811 65.022 63.200 0.017 0.000 1.114 76 S HN 0.530 nan 8.310 nan 0.000 0.468 77 S N 1.402 117.115 115.700 0.021 0.000 2.357 77 S HA 0.011 4.481 4.470 0.000 0.000 0.221 77 S C 0.688 175.294 174.600 0.010 0.000 1.031 77 S CA 0.841 59.052 58.200 0.018 0.000 0.982 77 S CB -0.075 63.136 63.200 0.019 0.000 0.853 77 S HN 0.880 nan 8.310 nan 0.000 0.458 78 S N 0.302 116.009 115.700 0.011 0.000 2.756 78 S HA 0.777 5.247 4.470 0.000 0.000 0.303 78 S C -0.926 173.679 174.600 0.008 0.000 1.135 78 S CA -0.759 57.445 58.200 0.006 0.000 1.066 78 S CB 1.208 64.413 63.200 0.009 0.000 1.008 78 S HN 0.306 nan 8.310 nan 0.000 0.482 79 L N 2.346 123.566 121.223 -0.005 0.000 2.582 79 L HA 0.565 4.905 4.340 0.000 0.000 0.257 79 L C -2.514 174.343 176.870 -0.022 0.000 0.974 79 L CA -2.046 52.792 54.840 -0.004 0.000 0.851 79 L CB 2.608 44.660 42.059 -0.010 0.000 1.424 79 L HN 0.489 nan 8.230 nan 0.000 0.412 80 P HA -0.018 nan 4.420 nan 0.000 0.263 80 P C -0.666 176.600 177.300 -0.057 0.000 1.345 80 P CA 0.129 63.214 63.100 -0.025 0.000 1.119 80 P CB 0.467 32.165 31.700 -0.003 0.000 1.363 81 Q N 2.594 122.348 119.800 -0.077 0.000 2.292 81 Q HA -0.008 4.332 4.340 0.000 0.000 0.235 81 Q C 0.311 176.244 176.000 -0.111 0.000 0.910 81 Q CA -0.267 55.463 55.803 -0.121 0.000 0.952 81 Q CB -0.054 28.599 28.738 -0.140 0.000 1.089 81 Q HN 0.490 nan 8.270 nan 0.000 0.431 82 D N -0.788 119.564 120.400 -0.079 0.000 2.340 82 D HA 0.016 4.657 4.640 0.000 0.000 0.251 82 D C -0.131 176.131 176.300 -0.062 0.000 1.080 82 D CA -0.396 53.567 54.000 -0.062 0.000 0.971 82 D CB 0.987 41.764 40.800 -0.037 0.000 1.137 82 D HN 0.101 nan 8.370 nan 0.000 0.475 83 E N 0.278 120.449 120.200 -0.049 0.000 2.296 83 E HA 0.178 4.528 4.350 0.000 0.000 0.196 83 E C 1.332 177.918 176.600 -0.023 0.000 1.143 83 E CA -0.200 56.176 56.400 -0.041 0.000 1.145 83 E CB -0.115 29.563 29.700 -0.036 0.000 1.215 83 E HN 0.552 nan 8.360 nan 0.000 0.447 84 A N 1.231 124.041 122.820 -0.016 0.000 1.884 84 A HA -0.188 4.132 4.320 0.000 0.000 0.219 84 A C 1.184 178.773 177.584 0.009 0.000 1.197 84 A CA 1.571 53.609 52.037 0.002 0.000 0.637 84 A CB -0.059 18.949 19.000 0.014 0.000 0.827 84 A HN 0.252 nan 8.150 nan 0.000 0.450 85 D N -2.323 118.083 120.400 0.010 0.000 2.505 85 D HA 0.346 4.986 4.640 0.000 0.000 0.249 85 D C -2.135 174.166 176.300 0.001 0.000 1.082 85 D CA -1.660 52.351 54.000 0.019 0.000 0.839 85 D CB 1.997 42.827 40.800 0.049 0.000 1.317 85 D HN 0.013 nan 8.370 nan 0.000 0.497 86 P HA 0.006 nan 4.420 nan 0.000 0.227 86 P C 0.462 177.763 177.300 0.003 0.000 1.161 86 P CA 0.361 63.461 63.100 -0.001 0.000 0.788 86 P CB 0.644 32.346 31.700 0.004 0.000 0.822 87 N N -0.050 118.658 118.700 0.014 0.000 2.461 87 N HA 0.069 4.809 4.740 0.000 0.000 0.188 87 N C 0.126 175.638 175.510 0.003 0.000 1.134 87 N CA 0.404 53.467 53.050 0.021 0.000 0.878 87 N CB 0.651 39.163 38.487 0.041 0.000 0.972 87 N HN 0.118 nan 8.380 nan 0.000 0.456 88 V N 0.793 120.688 119.914 -0.032 0.000 2.760 88 V HA 0.509 4.629 4.120 0.000 0.000 0.309 88 V C -0.190 175.825 176.094 -0.132 0.000 1.077 88 V CA -0.982 61.243 62.300 -0.126 0.000 0.910 88 V CB 2.319 34.024 31.823 -0.196 0.000 1.008 88 V HN -0.035 nan 8.190 nan 0.000 0.424 89 V N 2.612 122.437 119.914 -0.148 0.000 3.181 89 V HA 0.951 5.071 4.120 0.000 0.000 0.308 89 V C -1.134 174.878 176.094 -0.136 0.000 1.214 89 V CA -0.675 61.550 62.300 -0.125 0.000 1.053 89 V CB 2.170 33.965 31.823 -0.045 0.000 1.069 89 V HN 0.566 nan 8.190 nan 0.000 0.441 90 V N 0.823 120.620 119.914 -0.194 0.000 3.074 90 V HA 0.803 4.923 4.120 0.000 0.000 0.314 90 V C -0.969 174.947 176.094 -0.297 0.000 1.117 90 V CA -0.487 61.723 62.300 -0.151 0.000 1.014 90 V CB 1.941 33.665 31.823 -0.165 0.000 1.057 90 V HN 0.898 nan 8.190 nan 0.000 0.438 91 F N 0.349 120.250 119.950 -0.082 0.000 2.631 91 F HA 0.530 5.057 4.527 0.000 0.000 0.308 91 F C 0.832 176.604 175.800 -0.046 0.000 1.097 91 F CA -0.868 57.096 58.000 -0.060 0.000 0.952 91 F CB 2.216 41.178 39.000 -0.062 0.000 1.307 91 F HN 0.233 nan 8.300 nan 0.000 0.450 92 R N 1.092 121.672 120.500 0.134 0.000 2.276 92 R HA 0.097 4.437 4.340 0.000 0.000 0.203 92 R C -0.623 175.725 176.300 0.080 0.000 1.017 92 R CA 0.312 56.456 56.100 0.074 0.000 1.010 92 R CB -1.079 29.247 30.300 0.044 0.000 0.900 92 R HN 0.840 nan 8.270 nan 0.000 0.469 93 N N -3.003 115.760 118.700 0.106 0.000 3.127 93 N HA -0.016 4.724 4.740 0.000 0.000 0.239 93 N C 0.002 175.537 175.510 0.041 0.000 1.407 93 N CA -0.656 52.436 53.050 0.070 0.000 0.891 93 N CB 0.219 38.745 38.487 0.065 0.000 1.447 93 N HN -0.216 nan 8.380 nan 0.000 0.507 94 L N 0.193 121.438 121.223 0.037 0.000 2.046 94 L HA 0.070 4.411 4.340 0.000 0.000 0.208 94 L C 2.184 179.008 176.870 -0.077 0.000 1.077 94 L CA 1.980 56.819 54.840 -0.001 0.000 0.747 94 L CB -0.907 41.212 42.059 0.100 0.000 0.896 94 L HN 0.907 nan 8.230 nan 0.000 0.432 95 E N -0.066 120.156 120.200 0.035 0.000 2.035 95 E HA -0.276 4.074 4.350 0.000 0.000 0.204 95 E C 1.882 178.397 176.600 -0.142 0.000 1.025 95 E CA 2.267 58.673 56.400 0.009 0.000 0.835 95 E CB -0.308 29.452 29.700 0.100 0.000 0.764 95 E HN 0.541 nan 8.360 nan 0.000 0.457 96 D N -0.501 119.856 120.400 -0.072 0.000 2.097 96 D HA -0.164 4.476 4.640 0.000 0.000 0.195 96 D C 2.168 178.243 176.300 -0.374 0.000 0.989 96 D CA 1.754 55.706 54.000 -0.080 0.000 0.827 96 D CB -0.662 40.217 40.800 0.132 0.000 0.966 96 D HN 0.348 nan 8.370 nan 0.000 0.456 97 S N 0.922 116.333 115.700 -0.482 0.000 2.369 97 S HA -0.225 4.245 4.470 0.000 0.000 0.225 97 S C 1.188 175.353 174.600 -0.725 0.000 1.043 97 S CA 0.588 58.243 58.200 -0.909 0.000 1.074 97 S CB -0.720 62.217 63.200 -0.440 0.000 0.962 97 S HN 0.132 nan 8.310 nan 0.000 0.433 98 I N 3.137 123.391 120.570 -0.527 0.000 2.588 98 I HA 0.221 4.391 4.170 0.000 0.000 0.283 98 I C 1.001 176.864 176.117 -0.424 0.000 1.119 98 I CA 0.925 61.917 61.300 -0.513 0.000 1.419 98 I CB 0.695 38.227 38.000 -0.780 0.000 1.394 98 I HN 0.762 nan 8.210 nan 0.000 0.562 99 E N 2.149 122.160 120.200 -0.315 0.000 3.026 99 E HA -0.186 4.164 4.350 0.000 0.000 0.271 99 E C 0.567 177.069 176.600 -0.164 0.000 0.499 99 E CA 0.225 56.496 56.400 -0.215 0.000 1.976 99 E CB -1.100 28.475 29.700 -0.209 0.000 2.815 99 E HN 0.453 nan 8.360 nan 0.000 0.619 100 N N 2.315 120.897 118.700 -0.197 0.000 2.503 100 N HA -0.105 4.636 4.740 0.000 0.000 0.189 100 N C 1.553 177.005 175.510 -0.095 0.000 1.048 100 N CA 1.594 54.566 53.050 -0.129 0.000 0.905 100 N CB -0.339 38.066 38.487 -0.138 0.000 0.951 100 N HN 0.409 nan 8.380 nan 0.000 0.446 101 L N -0.254 120.904 121.223 -0.107 0.000 1.976 101 L HA -0.131 4.209 4.340 0.000 0.000 0.209 101 L C 2.228 179.064 176.870 -0.057 0.000 1.071 101 L CA 1.370 56.163 54.840 -0.079 0.000 0.746 101 L CB -0.350 41.661 42.059 -0.079 0.000 0.890 101 L HN 0.072 nan 8.230 nan 0.000 0.432 102 M N -0.892 118.674 119.600 -0.058 0.000 2.156 102 M HA -0.083 4.397 4.480 0.000 0.000 0.264 102 M C 1.176 177.457 176.300 -0.033 0.000 1.067 102 M CA 0.854 56.130 55.300 -0.038 0.000 1.131 102 M CB -0.531 32.048 32.600 -0.035 0.000 1.368 102 M HN 0.203 nan 8.290 nan 0.000 0.416 103 N N 1.208 119.882 118.700 -0.044 0.000 2.097 103 N HA -0.185 4.555 4.740 0.000 0.000 0.203 103 N C -0.047 175.450 175.510 -0.021 0.000 1.391 103 N CA 0.870 53.901 53.050 -0.030 0.000 0.824 103 N CB -0.251 38.202 38.487 -0.057 0.000 0.928 103 N HN 0.263 nan 8.380 nan 0.000 0.411 104 D N 0.659 121.052 120.400 -0.011 0.000 2.667 104 D HA -0.136 4.504 4.640 0.000 0.000 0.226 104 D C -0.432 175.860 176.300 -0.014 0.000 1.137 104 D CA 0.606 54.603 54.000 -0.006 0.000 0.855 104 D CB 0.204 41.003 40.800 -0.001 0.000 1.194 104 D HN 0.278 nan 8.370 nan 0.000 0.492 105 D N 0.771 121.165 120.400 -0.009 0.000 2.460 105 D HA 0.010 4.651 4.640 0.000 0.000 0.229 105 D C 1.105 177.401 176.300 -0.006 0.000 1.170 105 D CA 0.050 54.044 54.000 -0.010 0.000 0.827 105 D CB 0.116 40.911 40.800 -0.009 0.000 0.973 105 D HN 0.207 nan 8.370 nan 0.000 0.496 106 S N -0.770 114.928 115.700 -0.004 0.000 2.526 106 S HA 0.174 4.644 4.470 0.000 0.000 0.220 106 S C 0.554 175.155 174.600 0.001 0.000 1.017 106 S CA -0.455 57.745 58.200 0.000 0.000 0.930 106 S CB 0.221 63.423 63.200 0.004 0.000 0.856 106 S HN 0.103 nan 8.310 nan 0.000 0.497 107 I N 2.257 122.824 120.570 -0.005 0.000 2.342 107 I HA 0.319 4.489 4.170 0.000 0.000 0.291 107 I C 1.303 177.410 176.117 -0.018 0.000 1.010 107 I CA -0.228 61.067 61.300 -0.008 0.000 1.308 107 I CB 1.604 39.593 38.000 -0.018 0.000 1.400 107 I HN 0.335 nan 8.210 nan 0.000 0.488 108 E N 5.062 125.255 120.200 -0.011 0.000 2.079 108 E HA 0.064 4.414 4.350 0.000 0.000 0.191 108 E C 0.165 176.732 176.600 -0.055 0.000 0.961 108 E CA 0.588 56.975 56.400 -0.021 0.000 0.823 108 E CB 0.560 30.259 29.700 -0.002 0.000 0.789 108 E HN 0.610 nan 8.360 nan 0.000 0.459 109 N N -0.164 118.492 118.700 -0.073 0.000 2.405 109 N HA 0.389 5.129 4.740 0.000 0.000 0.285 109 N C -0.976 174.363 175.510 -0.284 0.000 1.262 109 N CA -0.485 52.436 53.050 -0.215 0.000 0.773 109 N CB 2.074 40.377 38.487 -0.306 0.000 1.490 109 N HN -0.022 nan 8.380 nan 0.000 0.486 110 I N 0.598 120.892 120.570 -0.461 0.000 2.569 110 I HA 0.492 4.662 4.170 0.000 0.000 0.296 110 I C -1.183 174.579 176.117 -0.592 0.000 1.028 110 I CA -0.661 60.433 61.300 -0.343 0.000 1.082 110 I CB 1.389 39.273 38.000 -0.193 0.000 1.264 110 I HN 0.290 nan 8.210 nan 0.000 0.429 111 F N 4.119 124.055 119.950 -0.022 0.000 2.579 111 F HA 0.370 4.897 4.527 0.000 0.000 0.325 111 F C -0.206 175.614 175.800 0.033 0.000 1.162 111 F CA -0.804 57.185 58.000 -0.019 0.000 0.946 111 F CB 1.765 40.693 39.000 -0.121 0.000 1.211 111 F HN -0.033 nan 8.300 nan 0.000 0.447 112 V N 2.804 122.872 119.914 0.256 0.000 2.455 112 V HA 0.051 4.171 4.120 0.000 0.000 0.273 112 V C 0.214 176.508 176.094 0.334 0.000 1.045 112 V CA 0.163 62.611 62.300 0.247 0.000 0.976 112 V CB 0.943 32.934 31.823 0.279 0.000 0.993 112 V HN 1.102 nan 8.190 nan 0.000 0.475 113 C N 3.361 122.790 119.300 0.215 0.000 3.724 113 C HA 0.680 5.141 4.460 0.000 0.000 0.327 113 C C 1.182 176.286 174.990 0.190 0.000 1.490 113 C CA 0.438 59.634 59.018 0.297 0.000 1.825 113 C CB -0.573 27.359 27.740 0.319 0.000 2.613 113 C HN 1.200 nan 8.230 nan 0.000 0.692 114 G N -0.566 108.131 108.800 -0.173 0.000 2.288 114 G HA2 0.455 4.415 3.960 0.000 0.000 0.227 114 G HA3 0.455 4.415 3.960 0.000 0.000 0.227 114 G C -0.322 174.189 174.900 -0.649 0.000 1.339 114 G CA 0.188 44.759 45.100 -0.882 0.000 1.057 114 G HN 1.498 nan 8.290 nan 0.000 0.470 115 G N -0.725 107.830 108.800 -0.410 0.000 3.436 115 G HA2 0.315 4.275 3.960 0.000 0.000 0.685 115 G HA3 0.315 4.275 3.960 0.000 0.000 0.685 115 G C 0.502 175.342 174.900 -0.100 0.000 1.039 115 G CA 0.954 45.950 45.100 -0.174 0.000 0.879 115 G HN 1.676 nan 8.290 nan 0.000 0.478 116 E N 1.341 121.617 120.200 0.126 0.000 2.169 116 E HA -0.294 4.056 4.350 0.000 0.000 0.202 116 E C 2.599 179.258 176.600 0.098 0.000 1.016 116 E CA 2.773 59.294 56.400 0.201 0.000 0.817 116 E CB -0.062 29.736 29.700 0.162 0.000 0.736 116 E HN 1.061 nan 8.360 nan 0.000 0.462 117 S N 0.525 116.249 115.700 0.039 0.000 2.338 117 S HA -0.159 4.311 4.470 0.000 0.000 0.218 117 S C 2.061 176.665 174.600 0.008 0.000 1.032 117 S CA 1.175 59.388 58.200 0.023 0.000 0.999 117 S CB -0.450 62.760 63.200 0.017 0.000 0.905 117 S HN 0.283 nan 8.310 nan 0.000 0.439 118 I N 0.990 121.532 120.570 -0.047 0.000 2.264 118 I HA -0.135 4.035 4.170 0.000 0.000 0.248 118 I C 2.453 178.571 176.117 0.001 0.000 1.111 118 I CA 1.332 62.598 61.300 -0.057 0.000 1.382 118 I CB -1.716 36.197 38.000 -0.146 0.000 1.060 118 I HN 0.251 nan 8.210 nan 0.000 0.418 119 Y N 0.914 121.236 120.300 0.037 0.000 2.109 119 Y HA -0.152 4.398 4.550 0.000 0.000 0.285 119 Y C 2.854 178.692 175.900 -0.104 0.000 1.131 119 Y CA 1.362 59.446 58.100 -0.027 0.000 1.121 119 Y CB -1.087 37.300 38.460 -0.123 0.000 0.987 119 Y HN 0.070 nan 8.280 nan 0.000 0.495 120 R N 0.307 120.837 120.500 0.051 0.000 2.226 120 R HA -0.200 4.140 4.340 0.000 0.000 0.246 120 R C 1.060 177.355 176.300 -0.007 0.000 1.161 120 R CA 1.949 58.032 56.100 -0.028 0.000 0.997 120 R CB -0.165 30.124 30.300 -0.018 0.000 0.870 120 R HN 0.331 nan 8.270 nan 0.000 0.465 121 D N -0.716 119.703 120.400 0.032 0.000 2.262 121 D HA 0.046 4.686 4.640 0.000 0.000 0.212 121 D C 1.607 177.937 176.300 0.048 0.000 0.964 121 D CA 1.145 55.166 54.000 0.034 0.000 0.875 121 D CB -0.145 40.695 40.800 0.066 0.000 0.996 121 D HN 0.292 nan 8.370 nan 0.000 0.497 122 A N 0.561 123.456 122.820 0.125 0.000 1.972 122 A HA -0.115 4.205 4.320 0.000 0.000 0.219 122 A C 1.936 179.573 177.584 0.089 0.000 1.169 122 A CA 0.987 53.145 52.037 0.203 0.000 0.635 122 A CB -0.389 18.764 19.000 0.254 0.000 0.810 122 A HN 0.114 nan 8.150 nan 0.000 0.446 123 L N -0.155 121.095 121.223 0.045 0.000 2.049 123 L HA -0.042 4.298 4.340 0.000 0.000 0.203 123 L C 2.357 179.208 176.870 -0.031 0.000 1.074 123 L CA 2.193 57.049 54.840 0.027 0.000 0.749 123 L CB -0.980 41.060 42.059 -0.033 0.000 0.907 123 L HN 0.511 nan 8.230 nan 0.000 0.439 124 K N -0.021 120.340 120.400 -0.065 0.000 2.001 124 K HA -0.228 4.092 4.320 0.000 0.000 0.214 124 K C 1.178 177.671 176.600 -0.178 0.000 1.050 124 K CA 2.138 58.370 56.287 -0.092 0.000 0.934 124 K CB -0.139 32.317 32.500 -0.074 0.000 0.718 124 K HN 0.209 nan 8.250 nan 0.000 0.443 125 D N 0.838 121.046 120.400 -0.321 0.000 2.378 125 D HA -0.083 4.557 4.640 0.000 0.000 0.227 125 D C -0.043 175.801 176.300 -0.760 0.000 1.012 125 D CA 0.362 53.976 54.000 -0.643 0.000 0.905 125 D CB -0.380 39.751 40.800 -1.114 0.000 0.895 125 D HN 0.336 nan 8.370 nan 0.000 0.532 126 N N -0.218 118.254 118.700 -0.379 0.000 2.725 126 N HA -0.238 4.502 4.740 0.000 0.000 0.251 126 N C -0.124 175.336 175.510 -0.084 0.000 1.031 126 N CA 0.173 53.123 53.050 -0.166 0.000 0.720 126 N CB -1.358 37.059 38.487 -0.117 0.000 0.930 126 N HN 0.305 nan 8.380 nan 0.000 0.543 127 F N -0.882 119.110 119.950 0.071 0.000 2.619 127 F HA 0.140 4.667 4.527 0.000 0.000 0.293 127 F C 1.566 177.416 175.800 0.084 0.000 1.119 127 F CA -0.157 57.876 58.000 0.054 0.000 1.445 127 F CB 0.456 39.477 39.000 0.034 0.000 1.119 127 F HN 0.051 nan 8.300 nan 0.000 0.573 128 V N 1.004 121.109 119.914 0.318 0.000 2.498 128 V HA 0.089 4.209 4.120 0.000 0.000 0.279 128 V C 0.174 176.498 176.094 0.383 0.000 1.048 128 V CA -0.042 62.448 62.300 0.315 0.000 0.967 128 V CB 1.180 33.190 31.823 0.312 0.000 0.988 128 V HN 0.059 nan 8.190 nan 0.000 0.473 129 D N 4.493 125.073 120.400 0.301 0.000 2.290 129 D HA 0.179 4.820 4.640 0.000 0.000 0.224 129 D C 0.924 177.482 176.300 0.430 0.000 0.967 129 D CA 0.886 55.046 54.000 0.265 0.000 0.893 129 D CB 0.285 41.169 40.800 0.141 0.000 1.037 129 D HN 0.521 nan 8.370 nan 0.000 0.477 130 R N 0.036 120.757 120.500 0.369 0.000 2.854 130 R HA 0.664 5.004 4.340 0.000 0.000 0.271 130 R C -1.012 175.446 176.300 0.263 0.000 0.996 130 R CA -0.603 55.705 56.100 0.346 0.000 0.961 130 R CB 1.836 32.277 30.300 0.235 0.000 1.182 130 R HN -0.075 nan 8.270 nan 0.000 0.479 131 I N 2.623 123.290 120.570 0.162 0.000 2.512 131 I HA 0.240 4.410 4.170 0.000 0.000 0.287 131 I C -1.359 174.849 176.117 0.153 0.000 1.069 131 I CA -0.703 60.665 61.300 0.113 0.000 1.056 131 I CB 1.792 39.704 38.000 -0.146 0.000 1.229 131 I HN 0.545 nan 8.210 nan 0.000 0.429 132 Y N 6.488 126.909 120.300 0.201 0.000 2.700 132 Y HA 0.327 4.877 4.550 0.000 0.000 0.333 132 Y C -0.056 175.988 175.900 0.239 0.000 1.036 132 Y CA -0.497 57.776 58.100 0.289 0.000 1.287 132 Y CB 0.882 39.521 38.460 0.299 0.000 1.132 132 Y HN 0.351 nan 8.280 nan 0.000 0.510 133 L N 3.897 125.311 121.223 0.317 0.000 2.264 133 L HA 0.486 4.826 4.340 0.000 0.000 0.289 133 L C -0.561 176.457 176.870 0.247 0.000 1.044 133 L CA 0.010 54.938 54.840 0.147 0.000 0.807 133 L CB 1.141 43.212 42.059 0.019 0.000 1.192 133 L HN 0.426 nan 8.230 nan 0.000 0.425 134 T N 6.156 120.841 114.554 0.218 0.000 2.753 134 T HA 0.412 4.762 4.350 0.000 0.000 0.297 134 T C 0.148 174.853 174.700 0.008 0.000 0.981 134 T CA -0.375 61.835 62.100 0.184 0.000 0.956 134 T CB 0.364 69.420 68.868 0.313 0.000 0.936 134 T HN 0.562 nan 8.240 nan 0.000 0.463 135 R N 2.040 122.504 120.500 -0.059 0.000 2.390 135 R HA 0.598 4.938 4.340 0.000 0.000 0.291 135 R C -0.560 175.641 176.300 -0.165 0.000 1.070 135 R CA -0.413 55.628 56.100 -0.099 0.000 1.014 135 R CB 0.774 31.031 30.300 -0.071 0.000 1.007 135 R HN 0.355 nan 8.270 nan 0.000 0.466 136 V N 1.133 120.901 119.914 -0.243 0.000 2.876 136 V HA 0.515 4.635 4.120 0.000 0.000 0.312 136 V C 0.053 176.017 176.094 -0.218 0.000 1.085 136 V CA -0.832 61.262 62.300 -0.344 0.000 0.945 136 V CB 2.040 33.326 31.823 -0.895 0.000 1.017 136 V HN 0.905 nan 8.190 nan 0.000 0.428 137 A N 3.954 126.718 122.820 -0.093 0.000 2.500 137 A HA 0.520 4.840 4.320 0.000 0.000 0.267 137 A C 0.306 178.051 177.584 0.269 0.000 1.290 137 A CA -0.103 51.996 52.037 0.104 0.000 0.928 137 A CB -0.183 18.900 19.000 0.138 0.000 1.066 137 A HN 0.801 nan 8.150 nan 0.000 0.516 138 L N -2.884 118.405 121.223 0.109 0.000 2.287 138 L HA 0.815 5.155 4.340 0.000 0.000 0.287 138 L C -0.019 176.934 176.870 0.138 0.000 1.022 138 L CA -0.397 54.557 54.840 0.191 0.000 0.814 138 L CB 1.546 43.700 42.059 0.159 0.000 1.217 138 L HN 0.072 nan 8.230 nan 0.000 0.420 139 E N 1.277 121.504 120.200 0.046 0.000 2.571 139 E HA 0.098 4.448 4.350 0.000 0.000 0.222 139 E C -0.254 176.424 176.600 0.130 0.000 0.904 139 E CA 0.234 56.621 56.400 -0.022 0.000 1.157 139 E CB 0.624 29.971 29.700 -0.587 0.000 1.158 139 E HN 0.861 nan 8.360 nan 0.000 0.540 140 D N 0.796 121.286 120.400 0.150 0.000 2.894 140 D HA 0.213 4.853 4.640 0.000 0.000 0.248 140 D C 0.094 176.434 176.300 0.066 0.000 1.291 140 D CA 0.021 54.094 54.000 0.121 0.000 0.840 140 D CB 0.138 41.015 40.800 0.128 0.000 1.044 140 D HN 0.313 nan 8.370 nan 0.000 0.484 141 I N -4.139 116.443 120.570 0.021 0.000 3.206 141 I HA 0.552 4.722 4.170 0.000 0.000 0.313 141 I C -0.122 175.821 176.117 -0.290 0.000 1.103 141 I CA -1.180 60.035 61.300 -0.143 0.000 0.985 141 I CB 1.751 39.617 38.000 -0.222 0.000 1.240 141 I HN -0.368 nan 8.210 nan 0.000 0.464 142 E N 1.392 121.395 120.200 -0.329 0.000 2.383 142 E HA 0.395 4.745 4.350 0.000 0.000 0.264 142 E C -1.625 174.629 176.600 -0.576 0.000 1.050 142 E CA 0.331 56.563 56.400 -0.281 0.000 0.896 142 E CB 0.950 30.552 29.700 -0.164 0.000 0.982 142 E HN 0.405 nan 8.360 nan 0.000 0.424 143 F N 0.791 120.725 119.950 -0.026 0.000 2.607 143 F HA 0.113 4.640 4.527 0.000 0.000 0.322 143 F C 0.311 175.991 175.800 -0.199 0.000 1.176 143 F CA -0.933 56.969 58.000 -0.164 0.000 0.977 143 F CB 1.481 40.325 39.000 -0.260 0.000 1.242 143 F HN 0.277 nan 8.300 nan 0.000 0.465 144 D N -0.999 119.381 120.400 -0.033 0.000 2.469 144 D HA 0.215 4.855 4.640 0.000 0.000 0.213 144 D C -0.077 176.176 176.300 -0.077 0.000 1.135 144 D CA 0.072 54.062 54.000 -0.016 0.000 0.834 144 D CB 0.530 41.334 40.800 0.006 0.000 1.009 144 D HN 0.265 nan 8.370 nan 0.000 0.507 145 T N -0.483 113.915 114.554 -0.260 0.000 2.909 145 T HA 0.534 4.884 4.350 0.000 0.000 0.299 145 T C -1.429 172.972 174.700 -0.499 0.000 1.073 145 T CA -0.510 61.472 62.100 -0.196 0.000 0.999 145 T CB 1.629 70.469 68.868 -0.046 0.000 1.098 145 T HN -0.059 nan 8.240 nan 0.000 0.477 146 Y N 0.271 120.633 120.300 0.103 0.000 2.638 146 Y HA 0.686 5.236 4.550 0.000 0.000 0.339 146 Y C -0.917 175.079 175.900 0.161 0.000 1.084 146 Y CA -1.528 56.620 58.100 0.080 0.000 1.068 146 Y CB 1.502 39.975 38.460 0.022 0.000 1.294 146 Y HN 0.708 nan 8.280 nan 0.000 0.480 147 F N 5.132 125.180 119.950 0.163 0.000 2.436 147 F HA 0.622 5.149 4.527 0.000 0.000 0.340 147 F C -2.353 173.455 175.800 0.014 0.000 1.113 147 F CA -2.582 55.445 58.000 0.046 0.000 1.022 147 F CB 1.280 40.224 39.000 -0.092 0.000 1.128 147 F HN 0.179 nan 8.300 nan 0.000 0.466 148 P HA -0.019 nan 4.420 nan 0.000 0.265 148 P C -1.093 176.000 177.300 -0.345 0.000 1.193 148 P CA 0.060 62.909 63.100 -0.419 0.000 0.765 148 P CB 0.555 31.997 31.700 -0.431 0.000 0.823 149 E N 2.663 122.776 120.200 -0.144 0.000 2.585 149 E HA 0.017 4.368 4.350 0.000 0.000 0.252 149 E C 0.445 176.988 176.600 -0.095 0.000 0.981 149 E CA -0.019 56.338 56.400 -0.072 0.000 0.943 149 E CB -0.003 29.666 29.700 -0.050 0.000 0.923 149 E HN 0.414 nan 8.360 nan 0.000 0.486 150 I N 6.070 126.590 120.570 -0.082 0.000 2.826 150 I HA -0.041 4.129 4.170 0.000 0.000 0.295 150 I C -1.422 174.689 176.117 -0.009 0.000 1.213 150 I CA -1.255 59.968 61.300 -0.129 0.000 1.436 150 I CB -0.260 37.558 38.000 -0.303 0.000 1.348 150 I HN 0.325 nan 8.210 nan 0.000 0.570 151 P HA 0.083 nan 4.420 nan 0.000 0.275 151 P C 0.070 177.490 177.300 0.200 0.000 1.227 151 P CA -0.262 62.925 63.100 0.145 0.000 0.781 151 P CB 0.762 32.579 31.700 0.195 0.000 0.906 152 E N 0.665 120.939 120.200 0.124 0.000 2.333 152 E HA -0.166 4.185 4.350 0.000 0.000 0.200 152 E C 1.352 178.022 176.600 0.116 0.000 1.010 152 E CA 1.747 58.217 56.400 0.117 0.000 0.841 152 E CB -0.361 29.381 29.700 0.071 0.000 0.757 152 E HN 0.641 nan 8.360 nan 0.000 0.508 153 T N -1.593 113.017 114.554 0.093 0.000 3.160 153 T HA -0.011 4.339 4.350 0.000 0.000 0.257 153 T C 0.213 174.842 174.700 -0.119 0.000 1.147 153 T CA 0.097 62.180 62.100 -0.028 0.000 1.064 153 T CB -0.208 68.597 68.868 -0.106 0.000 0.949 153 T HN -0.117 nan 8.240 nan 0.000 0.526 154 F N 0.755 120.766 119.950 0.102 0.000 2.469 154 F HA 0.683 5.210 4.527 0.000 0.000 0.332 154 F C -0.228 175.727 175.800 0.258 0.000 1.103 154 F CA -1.510 56.593 58.000 0.173 0.000 0.979 154 F CB 1.776 40.872 39.000 0.159 0.000 1.137 154 F HN -0.041 nan 8.300 nan 0.000 0.463 155 L N 5.437 126.931 121.223 0.452 0.000 2.408 155 L HA 0.484 4.824 4.340 0.000 0.000 0.268 155 L C -2.456 174.503 176.870 0.148 0.000 0.986 155 L CA -2.181 52.843 54.840 0.305 0.000 0.820 155 L CB 2.819 44.968 42.059 0.149 0.000 1.303 155 L HN 0.331 nan 8.230 nan 0.000 0.411 156 P HA 0.005 nan 4.420 nan 0.000 0.271 156 P C 0.183 177.351 177.300 -0.220 0.000 1.220 156 P CA 0.021 62.747 63.100 -0.622 0.000 0.768 156 P CB 1.611 32.886 31.700 -0.709 0.000 0.848 157 V N 1.056 120.882 119.914 -0.147 0.000 3.502 157 V HA 0.411 4.531 4.120 0.000 0.000 0.288 157 V C -0.351 175.799 176.094 0.093 0.000 1.461 157 V CA 0.075 62.377 62.300 0.003 0.000 1.029 157 V CB -0.694 31.169 31.823 0.067 0.000 0.843 157 V HN 0.480 nan 8.190 nan 0.000 0.438 158 Y N 0.462 120.702 120.300 -0.100 0.000 2.558 158 Y HA 0.728 5.278 4.550 0.000 0.000 0.333 158 Y C -1.231 174.667 175.900 -0.003 0.000 1.125 158 Y CA -1.106 56.979 58.100 -0.024 0.000 1.039 158 Y CB 2.155 40.628 38.460 0.022 0.000 1.331 158 Y HN 0.202 nan 8.280 nan 0.000 0.456 159 M N 6.147 125.238 119.600 -0.849 0.000 2.234 159 M HA 0.427 4.907 4.480 0.000 0.000 0.267 159 M C -1.315 174.533 176.300 -0.753 0.000 1.022 159 M CA -0.405 54.593 55.300 -0.504 0.000 0.993 159 M CB 1.439 34.005 32.600 -0.055 0.000 1.836 159 M HN 0.811 nan 8.290 nan 0.000 0.479 160 S N 3.524 118.911 115.700 -0.521 0.000 2.661 160 S HA 0.445 4.915 4.470 0.000 0.000 0.265 160 S C -0.098 174.445 174.600 -0.095 0.000 1.225 160 S CA -0.600 57.529 58.200 -0.119 0.000 0.986 160 S CB 0.723 64.187 63.200 0.440 0.000 1.008 160 S HN 0.825 nan 8.310 nan 0.000 0.565 161 Q N -0.298 119.469 119.800 -0.056 0.000 2.500 161 Q HA 0.334 4.674 4.340 0.000 0.000 0.215 161 Q C -0.725 174.966 176.000 -0.514 0.000 1.062 161 Q CA -0.515 55.178 55.803 -0.184 0.000 0.996 161 Q CB -0.256 28.411 28.738 -0.118 0.000 1.239 161 Q HN 0.584 nan 8.270 nan 0.000 0.578 162 T N 1.579 115.819 114.554 -0.523 0.000 2.832 162 T HA 0.391 4.742 4.350 0.000 0.000 0.296 162 T C -0.837 173.459 174.700 -0.674 0.000 0.968 162 T CA -0.195 61.591 62.100 -0.522 0.000 1.107 162 T CB -0.021 68.677 68.868 -0.282 0.000 0.916 162 T HN 0.326 nan 8.240 nan 0.000 0.517 163 F N 0.932 120.566 119.950 -0.527 0.000 2.541 163 F HA 0.637 5.164 4.527 0.000 0.000 0.331 163 F C 0.488 175.897 175.800 -0.652 0.000 1.057 163 F CA -0.893 56.757 58.000 -0.584 0.000 0.975 163 F CB 1.294 39.861 39.000 -0.722 0.000 1.246 163 F HN 0.469 nan 8.300 nan 0.000 0.484 164 C N 1.016 120.269 119.300 -0.079 0.000 2.482 164 C HA 0.820 5.280 4.460 0.000 0.000 0.317 164 C C -0.948 174.187 174.990 0.242 0.000 1.197 164 C CA -0.048 59.004 59.018 0.056 0.000 1.432 164 C CB 0.563 28.325 27.740 0.037 0.000 2.062 164 C HN 0.828 nan 8.230 nan 0.000 0.471 165 T N 4.526 119.283 114.554 0.338 0.000 3.011 165 T HA 0.408 4.758 4.350 0.000 0.000 0.303 165 T C -0.660 174.132 174.700 0.154 0.000 0.997 165 T CA -0.479 61.772 62.100 0.253 0.000 1.007 165 T CB 1.071 70.105 68.868 0.275 0.000 1.017 165 T HN 0.806 nan 8.240 nan 0.000 0.443 166 K N 3.107 123.568 120.400 0.103 0.000 3.148 166 K HA -0.210 4.110 4.320 0.000 0.000 0.267 166 K C 0.181 176.818 176.600 0.061 0.000 0.996 166 K CA 0.376 56.705 56.287 0.070 0.000 0.737 166 K CB -1.243 31.298 32.500 0.068 0.000 1.308 166 K HN 0.701 nan 8.250 nan 0.000 0.470 167 N N -1.298 117.434 118.700 0.053 0.000 2.714 167 N HA -0.216 4.524 4.740 0.000 0.000 0.250 167 N C -0.574 174.962 175.510 0.044 0.000 1.117 167 N CA 1.814 54.882 53.050 0.030 0.000 0.719 167 N CB -0.854 37.634 38.487 0.002 0.000 1.081 167 N HN 0.571 nan 8.380 nan 0.000 0.557 168 I N -0.056 120.567 120.570 0.087 0.000 2.465 168 I HA 0.241 4.411 4.170 0.000 0.000 0.291 168 I C 0.178 176.391 176.117 0.159 0.000 1.014 168 I CA -0.586 60.774 61.300 0.099 0.000 1.093 168 I CB 2.015 40.060 38.000 0.075 0.000 1.267 168 I HN -0.167 nan 8.210 nan 0.000 0.431 169 S N 5.099 120.855 115.700 0.093 0.000 2.554 169 S HA 0.669 5.139 4.470 0.000 0.000 0.278 169 S C -1.041 173.592 174.600 0.056 0.000 1.242 169 S CA -0.427 57.781 58.200 0.014 0.000 1.051 169 S CB 0.936 64.127 63.200 -0.016 0.000 0.986 169 S HN 0.487 nan 8.310 nan 0.000 0.502 170 Y N -0.883 119.319 120.300 -0.164 0.000 2.571 170 Y HA 0.723 5.273 4.550 0.000 0.000 0.341 170 Y C -0.938 174.737 175.900 -0.376 0.000 1.076 170 Y CA -1.321 56.601 58.100 -0.297 0.000 1.029 170 Y CB 0.871 39.106 38.460 -0.375 0.000 1.308 170 Y HN 0.350 nan 8.280 nan 0.000 0.461 171 D N 0.725 120.921 120.400 -0.339 0.000 2.467 171 D HA 0.553 5.193 4.640 0.000 0.000 0.245 171 D C -1.692 174.315 176.300 -0.489 0.000 1.038 171 D CA -0.347 53.428 54.000 -0.376 0.000 1.038 171 D CB 2.001 42.664 40.800 -0.229 0.000 1.278 171 D HN 0.431 nan 8.370 nan 0.000 0.564 172 F N 0.955 120.955 119.950 0.085 0.000 2.577 172 F HA 0.424 4.951 4.527 0.000 0.000 0.344 172 F C 0.147 176.068 175.800 0.201 0.000 1.145 172 F CA -0.531 57.535 58.000 0.109 0.000 0.996 172 F CB 1.046 40.068 39.000 0.036 0.000 1.248 172 F HN -0.035 nan 8.300 nan 0.000 0.447 173 M N 4.755 124.581 119.600 0.377 0.000 2.598 173 M HA 0.632 5.112 4.480 0.000 0.000 0.317 173 M C -1.017 175.477 176.300 0.324 0.000 1.179 173 M CA -0.916 54.560 55.300 0.294 0.000 0.936 173 M CB 3.295 36.015 32.600 0.201 0.000 1.713 173 M HN 0.571 nan 8.290 nan 0.000 0.460 174 I N 1.314 121.988 120.570 0.173 0.000 2.500 174 I HA 0.491 4.661 4.170 0.000 0.000 0.286 174 I C -1.873 174.245 176.117 0.003 0.000 1.063 174 I CA -0.450 60.880 61.300 0.050 0.000 1.062 174 I CB 1.064 38.952 38.000 -0.186 0.000 1.223 174 I HN 0.503 nan 8.210 nan 0.000 0.435 175 F N 5.039 125.005 119.950 0.026 0.000 2.408 175 F HA 0.666 5.194 4.527 0.000 0.000 0.325 175 F C 0.291 176.234 175.800 0.238 0.000 1.082 175 F CA -0.501 57.586 58.000 0.146 0.000 1.032 175 F CB 1.161 40.249 39.000 0.147 0.000 1.259 175 F HN 0.476 nan 8.300 nan 0.000 0.503 176 E N 0.142 120.660 120.200 0.531 0.000 2.356 176 E HA 0.258 4.608 4.350 0.000 0.000 0.275 176 E C -1.458 175.254 176.600 0.186 0.000 0.904 176 E CA -0.983 55.637 56.400 0.368 0.000 0.757 176 E CB 1.844 31.643 29.700 0.165 0.000 1.232 176 E HN 0.435 nan 8.360 nan 0.000 0.442 177 K N 1.973 122.250 120.400 -0.205 0.000 2.349 177 K HA 0.290 4.610 4.320 0.000 0.000 0.289 177 K C -0.469 175.988 176.600 -0.238 0.000 1.064 177 K CA 0.020 55.923 56.287 -0.640 0.000 0.947 177 K CB 0.454 32.470 32.500 -0.806 0.000 1.007 177 K HN 0.585 nan 8.250 nan 0.000 0.478 178 Q N 2.326 122.028 119.800 -0.164 0.000 2.330 178 Q HA 0.216 4.556 4.340 0.000 0.000 0.279 178 Q C 0.451 176.405 176.000 -0.076 0.000 1.024 178 Q CA 0.959 56.721 55.803 -0.069 0.000 0.900 178 Q CB 0.304 29.025 28.738 -0.028 0.000 1.221 178 Q HN 0.896 nan 8.270 nan 0.000 0.396 179 E N 0.692 120.866 120.200 -0.044 0.000 4.092 179 E HA 0.753 5.103 4.350 0.000 0.000 0.295 179 E C 0.762 177.349 176.600 -0.023 0.000 0.821 179 E CA 0.414 56.791 56.400 -0.038 0.000 1.543 179 E CB -0.629 29.052 29.700 -0.031 0.000 2.143 179 E HN 1.272 nan 8.360 nan 0.000 0.465 187 D N 1.658 121.351 120.400 -1.179 0.000 2.401 187 D HA 0.448 5.088 4.640 0.000 0.000 0.254 187 D C -0.964 174.932 176.300 -0.675 0.000 1.192 187 D CA -0.152 53.013 54.000 -1.393 0.000 0.885 187 D CB 0.517 40.649 40.800 -1.114 0.000 1.147 187 D HN 0.456 nan 8.370 nan 0.000 0.478 188 P HA -0.021 nan 4.420 nan 0.000 0.217 188 P C 1.690 178.995 177.300 0.009 0.000 1.150 188 P CA 1.700 64.632 63.100 -0.281 0.000 0.832 188 P CB 0.357 31.959 31.700 -0.164 0.000 0.787 189 A N -0.758 122.019 122.820 -0.071 0.000 2.067 189 A HA -0.020 4.300 4.320 0.000 0.000 0.217 189 A C 1.149 178.714 177.584 -0.033 0.000 1.156 189 A CA 0.417 52.442 52.037 -0.020 0.000 0.683 189 A CB -0.555 18.427 19.000 -0.030 0.000 0.808 189 A HN 0.120 nan 8.150 nan 0.000 0.455 190 R N -0.840 119.603 120.500 -0.095 0.000 2.340 190 R HA 0.432 4.772 4.340 0.000 0.000 0.300 190 R C 0.717 176.999 176.300 -0.030 0.000 1.069 190 R CA 0.505 56.554 56.100 -0.084 0.000 0.984 190 R CB 0.425 30.633 30.300 -0.153 0.000 1.003 190 R HN 0.538 nan 8.270 nan 0.000 0.459 191 G N 2.090 110.883 108.800 -0.012 0.000 2.138 191 G HA2 -0.177 3.783 3.960 0.000 0.000 0.193 191 G HA3 -0.177 3.783 3.960 0.000 0.000 0.193 191 G C -0.349 174.558 174.900 0.013 0.000 0.998 191 G CA -0.581 44.524 45.100 0.009 0.000 0.668 191 G HN 0.472 nan 8.290 nan 0.000 0.516 192 Q N -0.081 119.722 119.800 0.005 0.000 2.523 192 Q HA 0.567 4.907 4.340 0.000 0.000 0.251 192 Q C 0.247 176.243 176.000 -0.006 0.000 1.033 192 Q CA -0.965 54.837 55.803 -0.001 0.000 0.746 192 Q CB 1.500 30.242 28.738 0.008 0.000 1.189 192 Q HN 1.221 nan 8.270 nan 0.000 0.508 193 L N 1.837 123.054 121.223 -0.010 0.000 3.162 193 L HA -0.236 4.104 4.340 0.000 0.000 0.673 193 L C 0.930 177.795 176.870 -0.007 0.000 1.045 193 L CA 0.651 55.485 54.840 -0.009 0.000 1.297 193 L CB -0.614 41.440 42.059 -0.008 0.000 1.732 193 L HN 0.808 nan 8.230 nan 0.000 0.855 194 K N 1.209 121.604 120.400 -0.008 0.000 2.242 194 K HA -0.280 4.040 4.320 0.000 0.000 0.206 194 K C 1.836 178.432 176.600 -0.005 0.000 1.045 194 K CA 1.920 58.203 56.287 -0.008 0.000 0.930 194 K CB 0.084 32.580 32.500 -0.008 0.000 0.726 194 K HN 0.984 nan 8.250 nan 0.000 0.462 195 S N 0.683 116.381 115.700 -0.004 0.000 2.365 195 S HA -0.197 4.273 4.470 0.000 0.000 0.225 195 S C 1.947 176.547 174.600 0.001 0.000 1.039 195 S CA 1.499 59.698 58.200 -0.001 0.000 1.033 195 S CB -0.579 62.620 63.200 -0.001 0.000 0.887 195 S HN 0.337 nan 8.310 nan 0.000 0.447 196 I N 2.216 122.785 120.570 -0.001 0.000 2.233 196 I HA -0.131 4.039 4.170 0.000 0.000 0.243 196 I C 2.220 178.337 176.117 -0.001 0.000 1.093 196 I CA 1.605 62.905 61.300 0.001 0.000 1.380 196 I CB -0.674 37.325 38.000 -0.001 0.000 1.067 196 I HN 0.209 nan 8.210 nan 0.000 0.413 197 D N 1.048 121.444 120.400 -0.006 0.000 2.149 197 D HA -0.188 4.452 4.640 0.000 0.000 0.198 197 D C 1.714 178.012 176.300 -0.005 0.000 0.990 197 D CA 1.254 55.248 54.000 -0.010 0.000 0.839 197 D CB -0.212 40.578 40.800 -0.017 0.000 0.948 197 D HN 0.295 nan 8.370 nan 0.000 0.460 198 D N -0.858 119.541 120.400 -0.002 0.000 2.120 198 D HA -0.040 4.600 4.640 0.000 0.000 0.202 198 D C 2.017 178.323 176.300 0.009 0.000 0.972 198 D CA 0.994 54.995 54.000 0.002 0.000 0.837 198 D CB -0.593 40.207 40.800 0.000 0.000 0.989 198 D HN 0.088 nan 8.370 nan 0.000 0.469 199 T N 0.513 115.074 114.554 0.012 0.000 2.720 199 T HA -0.093 4.257 4.350 0.000 0.000 0.268 199 T C 2.141 176.860 174.700 0.032 0.000 1.037 199 T CA 0.719 62.833 62.100 0.022 0.000 1.144 199 T CB -0.250 68.630 68.868 0.020 0.000 0.864 199 T HN -0.037 nan 8.240 nan 0.000 0.444 200 V N 1.641 121.570 119.914 0.025 0.000 2.515 200 V HA -0.123 3.997 4.120 0.000 0.000 0.250 200 V C 2.244 178.361 176.094 0.038 0.000 1.058 200 V CA 1.555 63.874 62.300 0.031 0.000 1.064 200 V CB -0.487 31.346 31.823 0.017 0.000 0.675 200 V HN 0.398 nan 8.190 nan 0.000 0.461 201 D N -0.021 120.394 120.400 0.025 0.000 2.097 201 D HA -0.101 4.539 4.640 0.000 0.000 0.197 201 D C 2.008 178.327 176.300 0.031 0.000 0.984 201 D CA 0.994 55.008 54.000 0.023 0.000 0.826 201 D CB -0.251 40.555 40.800 0.009 0.000 0.973 201 D HN 0.200 nan 8.370 nan 0.000 0.460 202 L N 0.357 121.597 121.223 0.027 0.000 1.994 202 L HA -0.111 4.229 4.340 0.000 0.000 0.208 202 L C 2.268 179.166 176.870 0.045 0.000 1.071 202 L CA 0.985 55.839 54.840 0.023 0.000 0.745 202 L CB -1.054 41.014 42.059 0.015 0.000 0.892 202 L HN 0.080 nan 8.230 nan 0.000 0.431 203 L N -0.334 120.937 121.223 0.080 0.000 2.349 203 L HA -0.093 4.247 4.340 0.000 0.000 0.220 203 L C 2.117 179.125 176.870 0.231 0.000 1.130 203 L CA 1.620 56.562 54.840 0.170 0.000 0.791 203 L CB -0.990 41.171 42.059 0.170 0.000 0.918 203 L HN 0.291 nan 8.230 nan 0.000 0.444 204 G N -1.964 106.915 108.800 0.131 0.000 2.539 204 G HA2 -0.092 3.868 3.960 0.000 0.000 0.215 204 G HA3 -0.092 3.868 3.960 0.000 0.000 0.215 204 G C 1.410 176.366 174.900 0.094 0.000 1.141 204 G CA 0.238 45.411 45.100 0.122 0.000 0.806 204 G HN 0.463 nan 8.290 nan 0.000 0.533 205 E N 0.130 120.361 120.200 0.052 0.000 2.112 205 E HA 0.067 4.417 4.350 0.000 0.000 0.190 205 E C 2.344 178.934 176.600 -0.017 0.000 0.979 205 E CA 0.132 56.542 56.400 0.016 0.000 0.814 205 E CB 0.020 29.719 29.700 -0.001 0.000 0.762 205 E HN 0.388 nan 8.360 nan 0.000 0.460 206 I N 0.606 121.141 120.570 -0.058 0.000 2.099 206 I HA -0.215 3.955 4.170 0.000 0.000 0.239 206 I C 0.874 176.823 176.117 -0.280 0.000 1.066 206 I CA 1.050 62.212 61.300 -0.229 0.000 1.324 206 I CB -0.113 37.648 38.000 -0.399 0.000 1.037 206 I HN -0.067 nan 8.210 nan 0.000 0.401 207 F N -0.304 119.647 119.950 0.003 0.000 2.375 207 F HA 0.448 4.975 4.527 0.000 0.000 0.317 207 F C 1.137 176.940 175.800 0.004 0.000 1.124 207 F CA -0.158 57.844 58.000 0.004 0.000 1.050 207 F CB 0.349 39.352 39.000 0.006 0.000 1.314 207 F HN -0.119 nan 8.300 nan 0.000 0.511 208 G N 0.325 109.253 108.800 0.213 0.000 3.306 208 G HA2 0.187 4.147 3.960 0.000 0.000 0.202 208 G HA3 0.187 4.147 3.960 0.000 0.000 0.202 208 G C 0.689 175.646 174.900 0.096 0.000 1.673 208 G CA -0.090 45.078 45.100 0.113 0.000 0.776 208 G HN 0.578 nan 8.290 nan 0.000 0.740 209 I N -0.157 120.450 120.570 0.062 0.000 3.550 209 I HA 0.237 4.407 4.170 0.000 0.000 0.295 209 I C 1.710 177.851 176.117 0.040 0.000 1.291 209 I CA 0.478 61.800 61.300 0.037 0.000 1.298 209 I CB -0.936 37.074 38.000 0.017 0.000 1.026 209 I HN 0.242 nan 8.210 nan 0.000 0.491 210 R N 1.722 122.265 120.500 0.072 0.000 2.235 210 R HA 0.054 4.394 4.340 0.000 0.000 0.213 210 R C 0.916 177.201 176.300 -0.025 0.000 1.059 210 R CA 0.383 56.517 56.100 0.058 0.000 0.997 210 R CB 0.100 30.495 30.300 0.159 0.000 0.884 210 R HN 0.363 nan 8.270 nan 0.000 0.462 211 K N 1.223 121.621 120.400 -0.004 0.000 2.281 211 K HA 0.097 4.417 4.320 0.000 0.000 0.272 211 K C 0.856 177.455 176.600 -0.000 0.000 1.048 211 K CA -0.131 56.118 56.287 -0.063 0.000 0.898 211 K CB 1.045 33.534 32.500 -0.017 0.000 1.128 211 K HN -0.112 nan 8.250 nan 0.000 0.460 212 M N 3.422 123.025 119.600 0.004 0.000 2.146 212 M HA -0.216 4.264 4.480 0.000 0.000 0.256 212 M C 1.614 177.999 176.300 0.142 0.000 1.075 212 M CA 2.496 57.845 55.300 0.081 0.000 1.082 212 M CB -0.312 32.343 32.600 0.092 0.000 1.355 212 M HN 0.967 nan 8.290 nan 0.000 0.402 213 G N -0.497 108.357 108.800 0.090 0.000 2.475 213 G HA2 -0.277 3.684 3.960 0.000 0.000 0.220 213 G HA3 -0.277 3.684 3.960 0.000 0.000 0.220 213 G C 1.017 175.972 174.900 0.092 0.000 1.125 213 G CA 1.487 46.648 45.100 0.101 0.000 0.755 213 G HN 0.514 nan 8.290 nan 0.000 0.565 214 N N -0.334 118.401 118.700 0.059 0.000 2.512 214 N HA 0.055 4.795 4.740 0.000 0.000 0.183 214 N C 2.103 177.615 175.510 0.004 0.000 1.073 214 N CA 0.322 53.395 53.050 0.038 0.000 0.911 214 N CB -0.009 38.502 38.487 0.040 0.000 0.964 214 N HN 0.240 nan 8.380 nan 0.000 0.447 215 R N -0.648 119.837 120.500 -0.025 0.000 2.210 215 R HA 0.160 4.501 4.340 0.000 0.000 0.203 215 R C -0.061 176.048 176.300 -0.319 0.000 1.010 215 R CA 0.611 56.612 56.100 -0.166 0.000 1.008 215 R CB 0.311 30.481 30.300 -0.216 0.000 0.923 215 R HN 0.319 nan 8.270 nan 0.000 0.469 216 H N 0.646 119.723 119.070 0.012 0.000 2.328 216 H HA 0.233 4.789 4.556 0.000 0.000 0.230 216 H C -0.628 174.704 175.328 0.007 0.000 1.481 216 H CA -0.362 55.688 56.048 0.003 0.000 1.306 216 H CB 0.274 30.037 29.762 0.002 0.000 1.531 216 H HN -0.067 nan 8.280 nan 0.000 0.533 217 K N 1.050 121.488 120.400 0.064 0.000 2.326 217 K HA 0.082 4.402 4.320 0.000 0.000 0.275 217 K C 0.036 176.666 176.600 0.050 0.000 1.018 217 K CA -0.380 55.944 56.287 0.062 0.000 0.962 217 K CB 1.285 33.801 32.500 0.027 0.000 0.953 217 K HN 0.151 nan 8.250 nan 0.000 0.475 218 F N 3.740 123.649 119.950 -0.068 0.000 2.484 218 F HA 0.136 4.663 4.527 0.000 0.000 0.360 218 F C -1.842 173.857 175.800 -0.168 0.000 1.101 218 F CA -1.741 56.178 58.000 -0.136 0.000 1.251 218 F CB 0.480 39.371 39.000 -0.181 0.000 1.132 218 F HN 0.375 nan 8.300 nan 0.000 0.570 219 P HA -0.023 nan 4.420 nan 0.000 0.267 219 P C -1.324 175.893 177.300 -0.138 0.000 1.201 219 P CA 0.220 63.103 63.100 -0.361 0.000 0.775 219 P CB 0.426 31.845 31.700 -0.469 0.000 0.854 220 K N 1.548 121.918 120.400 -0.051 0.000 2.118 220 K HA 0.092 4.412 4.320 0.000 0.000 0.267 220 K C 1.317 177.939 176.600 0.037 0.000 0.991 220 K CA -0.366 55.924 56.287 0.004 0.000 0.916 220 K CB 0.670 33.169 32.500 -0.001 0.000 1.041 220 K HN 0.437 nan 8.250 nan 0.000 0.455 221 E N 2.357 122.591 120.200 0.056 0.000 2.086 221 E HA -0.319 4.032 4.350 0.000 0.000 0.205 221 E C 1.423 178.080 176.600 0.096 0.000 1.027 221 E CA 2.097 58.559 56.400 0.103 0.000 0.830 221 E CB 0.181 29.920 29.700 0.065 0.000 0.751 221 E HN 0.650 nan 8.360 nan 0.000 0.456 222 E N 0.535 120.765 120.200 0.050 0.000 2.267 222 E HA -0.212 4.138 4.350 0.000 0.000 0.197 222 E C 1.991 178.608 176.600 0.029 0.000 0.998 222 E CA 1.633 58.052 56.400 0.032 0.000 0.830 222 E CB -0.551 29.156 29.700 0.011 0.000 0.751 222 E HN 0.686 nan 8.360 nan 0.000 0.491 223 I N -3.866 116.729 120.570 0.041 0.000 4.025 223 I HA 0.300 4.471 4.170 0.000 0.000 0.336 223 I C 0.112 176.281 176.117 0.086 0.000 1.390 223 I CA -0.831 60.485 61.300 0.027 0.000 1.099 223 I CB -0.019 37.974 38.000 -0.011 0.000 1.049 223 I HN -0.187 nan 8.210 nan 0.000 0.394 224 Y N 3.335 123.602 120.300 -0.056 0.000 2.341 224 Y HA 0.337 4.888 4.550 0.000 0.000 0.340 224 Y C 0.586 176.463 175.900 -0.038 0.000 0.997 224 Y CA -0.799 57.263 58.100 -0.063 0.000 1.149 224 Y CB 0.612 39.052 38.460 -0.033 0.000 1.171 224 Y HN 0.167 nan 8.280 nan 0.000 0.494 225 N N 3.408 121.916 118.700 -0.320 0.000 2.492 225 N HA -0.067 4.673 4.740 0.000 0.000 0.262 225 N C -0.158 175.203 175.510 -0.248 0.000 1.202 225 N CA 1.026 53.947 53.050 -0.216 0.000 0.926 225 N CB 0.720 39.128 38.487 -0.132 0.000 1.078 225 N HN 0.925 nan 8.380 nan 0.000 0.454 226 T N 3.301 117.800 114.554 -0.091 0.000 3.708 226 T HA -0.096 4.254 4.350 0.000 0.000 0.375 226 T C -1.703 172.937 174.700 -0.101 0.000 0.763 226 T CA 0.316 62.381 62.100 -0.058 0.000 1.915 226 T CB -1.039 67.839 68.868 0.018 0.000 1.783 226 T HN 0.655 nan 8.240 nan 0.000 0.734 227 P HA -0.282 nan 4.420 nan 0.000 0.226 227 P C 1.761 179.087 177.300 0.043 0.000 1.154 227 P CA 2.067 65.227 63.100 0.099 0.000 0.918 227 P CB -0.257 31.513 31.700 0.116 0.000 0.790 228 S N -0.663 115.044 115.700 0.012 0.000 2.413 228 S HA -0.188 4.282 4.470 0.000 0.000 0.237 228 S C 1.080 175.666 174.600 -0.024 0.000 1.044 228 S CA 1.063 59.266 58.200 0.005 0.000 1.024 228 S CB -1.393 61.815 63.200 0.013 0.000 0.829 228 S HN 0.190 nan 8.310 nan 0.000 0.475 229 I N 2.496 123.014 120.570 -0.086 0.000 2.293 229 I HA 0.182 4.353 4.170 0.000 0.000 0.299 229 I C 1.444 177.469 176.117 -0.154 0.000 1.153 229 I CA -0.221 61.002 61.300 -0.127 0.000 1.302 229 I CB 0.310 38.166 38.000 -0.241 0.000 1.460 229 I HN 0.157 nan 8.210 nan 0.000 0.552 230 R N 3.553 123.976 120.500 -0.127 0.000 2.087 230 R HA 0.112 4.452 4.340 0.000 0.000 0.216 230 R C 0.874 176.836 176.300 -0.563 0.000 1.114 230 R CA 1.192 57.068 56.100 -0.375 0.000 1.002 230 R CB 0.053 30.006 30.300 -0.578 0.000 0.903 230 R HN 0.435 nan 8.270 nan 0.000 0.445 231 F N -0.798 119.149 119.950 -0.004 0.000 2.678 231 F HA 0.351 4.878 4.527 0.000 0.000 0.305 231 F C 1.146 176.978 175.800 0.053 0.000 1.090 231 F CA -0.249 57.760 58.000 0.013 0.000 1.272 231 F CB 1.242 40.253 39.000 0.017 0.000 1.060 231 F HN 0.014 nan 8.300 nan 0.000 0.576 232 G N 1.074 109.974 108.800 0.167 0.000 4.885 232 G HA2 0.203 4.163 3.960 0.000 0.000 0.263 232 G HA3 0.203 4.163 3.960 0.000 0.000 0.263 232 G C -0.168 174.672 174.900 -0.100 0.000 1.168 232 G CA -0.658 44.577 45.100 0.224 0.000 0.906 232 G HN 0.103 nan 8.290 nan 0.000 0.575 233 R N 0.819 121.183 120.500 -0.228 0.000 2.893 233 R HA 0.245 4.585 4.340 0.000 0.000 0.243 233 R C 0.243 176.462 176.300 -0.134 0.000 1.481 233 R CA -0.277 55.555 56.100 -0.446 0.000 1.250 233 R CB 0.937 30.707 30.300 -0.884 0.000 1.213 233 R HN 0.392 nan 8.270 nan 0.000 0.609 234 E N 0.780 120.946 120.200 -0.057 0.000 2.431 234 E HA -0.054 4.296 4.350 0.000 0.000 0.200 234 E C -0.090 176.502 176.600 -0.013 0.000 0.995 234 E CA -0.114 56.239 56.400 -0.078 0.000 0.915 234 E CB 0.439 30.108 29.700 -0.053 0.000 0.930 234 E HN 0.436 nan 8.360 nan 0.000 0.496 235 H N 0.093 119.165 119.070 0.004 0.000 3.026 235 H HA -0.060 4.497 4.556 0.000 0.000 0.289 235 H C -0.288 174.980 175.328 -0.101 0.000 1.022 235 H CA 0.353 56.332 56.048 -0.115 0.000 1.477 235 H CB 0.045 29.583 29.762 -0.374 0.000 1.510 235 H HN 0.110 nan 8.280 nan 0.000 0.535 236 Y N 2.825 123.314 120.300 0.316 0.000 2.632 236 Y HA -0.058 4.492 4.550 0.000 0.000 0.301 236 Y C 2.193 178.181 175.900 0.147 0.000 1.172 236 Y CA 0.612 58.817 58.100 0.175 0.000 1.328 236 Y CB 0.112 38.724 38.460 0.254 0.000 1.016 236 Y HN 0.704 nan 8.280 nan 0.000 0.529 237 E N -0.827 119.273 120.200 -0.166 0.000 2.435 237 E HA -0.106 4.245 4.350 0.000 0.000 0.195 237 E C 1.094 177.521 176.600 -0.288 0.000 1.029 237 E CA 0.295 56.547 56.400 -0.247 0.000 0.865 237 E CB -0.041 29.075 29.700 -0.974 0.000 0.833 237 E HN 0.390 nan 8.360 nan 0.000 0.510 238 F N 1.257 121.060 119.950 -0.246 0.000 2.234 238 F HA -0.118 4.409 4.527 0.000 0.000 0.299 238 F C 2.455 178.165 175.800 -0.151 0.000 1.087 238 F CA 0.782 58.653 58.000 -0.215 0.000 1.340 238 F CB -0.279 38.569 39.000 -0.254 0.000 1.031 238 F HN 0.022 nan 8.300 nan 0.000 0.500 239 Q N -1.031 118.778 119.800 0.015 0.000 2.248 239 Q HA -0.266 4.074 4.340 0.000 0.000 0.208 239 Q C 2.019 178.028 176.000 0.015 0.000 0.984 239 Q CA 1.775 57.523 55.803 -0.091 0.000 0.875 239 Q CB -0.727 27.797 28.738 -0.357 0.000 0.910 239 Q HN 0.625 nan 8.270 nan 0.000 0.433 240 Y N 0.130 120.447 120.300 0.028 0.000 2.343 240 Y HA 0.024 4.574 4.550 0.000 0.000 0.294 240 Y C 2.003 177.917 175.900 0.023 0.000 1.122 240 Y CA 0.428 58.578 58.100 0.085 0.000 1.173 240 Y CB -0.119 38.456 38.460 0.191 0.000 1.077 240 Y HN -0.077 nan 8.280 nan 0.000 0.542 241 L N 0.330 121.511 121.223 -0.069 0.000 2.083 241 L HA -0.197 4.143 4.340 0.000 0.000 0.209 241 L C 1.615 178.380 176.870 -0.174 0.000 1.083 241 L CA 1.544 56.285 54.840 -0.165 0.000 0.752 241 L CB -0.488 41.552 42.059 -0.031 0.000 0.899 241 L HN 0.206 nan 8.230 nan 0.000 0.433 242 D N -0.272 120.067 120.400 -0.102 0.000 2.183 242 D HA -0.130 4.511 4.640 0.000 0.000 0.203 242 D C 1.976 178.206 176.300 -0.117 0.000 0.969 242 D CA 0.707 54.658 54.000 -0.082 0.000 0.842 242 D CB -0.013 40.761 40.800 -0.043 0.000 0.957 242 D HN 0.104 nan 8.370 nan 0.000 0.484 243 L N 0.136 121.267 121.223 -0.153 0.000 2.093 243 L HA -0.038 4.302 4.340 0.000 0.000 0.208 243 L C 1.810 178.574 176.870 -0.178 0.000 1.085 243 L CA 1.237 55.990 54.840 -0.145 0.000 0.755 243 L CB -0.610 41.370 42.059 -0.131 0.000 0.904 243 L HN -0.037 nan 8.230 nan 0.000 0.435 244 L N -0.703 120.348 121.223 -0.286 0.000 2.012 244 L HA -0.191 4.150 4.340 0.000 0.000 0.210 244 L C 2.653 179.437 176.870 -0.143 0.000 1.073 244 L CA 1.935 56.625 54.840 -0.251 0.000 0.748 244 L CB -1.047 40.804 42.059 -0.346 0.000 0.891 244 L HN 0.287 nan 8.230 nan 0.000 0.431 245 S N -1.101 114.524 115.700 -0.125 0.000 2.356 245 S HA -0.196 4.274 4.470 0.000 0.000 0.223 245 S C 2.089 176.628 174.600 -0.101 0.000 1.032 245 S CA 1.190 59.345 58.200 -0.076 0.000 1.005 245 S CB -0.205 63.002 63.200 0.011 0.000 0.867 245 S HN 0.348 nan 8.310 nan 0.000 0.449 246 R N 0.354 120.784 120.500 -0.117 0.000 2.105 246 R HA -0.093 4.247 4.340 0.000 0.000 0.239 246 R C 2.381 178.644 176.300 -0.062 0.000 1.135 246 R CA 1.667 57.702 56.100 -0.110 0.000 0.967 246 R CB -0.404 29.841 30.300 -0.093 0.000 0.861 246 R HN 0.491 nan 8.270 nan 0.000 0.442 247 V N -1.349 118.536 119.914 -0.048 0.000 3.052 247 V HA -0.020 4.101 4.120 0.000 0.000 0.254 247 V C 1.727 177.811 176.094 -0.017 0.000 1.100 247 V CA 0.947 63.244 62.300 -0.005 0.000 1.112 247 V CB -0.105 31.733 31.823 0.024 0.000 0.738 247 V HN 0.110 nan 8.190 nan 0.000 0.469 248 L N 0.815 122.001 121.223 -0.061 0.000 2.275 248 L HA 0.064 4.404 4.340 0.000 0.000 0.215 248 L C 2.341 179.144 176.870 -0.112 0.000 1.119 248 L CA 2.291 57.066 54.840 -0.108 0.000 0.790 248 L CB -0.572 41.427 42.059 -0.100 0.000 0.919 248 L HN 0.612 nan 8.230 nan 0.000 0.443 249 E N -0.787 119.365 120.200 -0.080 0.000 2.045 249 E HA -0.040 4.310 4.350 0.000 0.000 0.190 249 E C 1.703 178.278 176.600 -0.041 0.000 0.968 249 E CA 1.179 57.538 56.400 -0.070 0.000 0.813 249 E CB -0.043 29.605 29.700 -0.086 0.000 0.780 249 E HN 0.423 nan 8.360 nan 0.000 0.455 250 N N 0.237 118.920 118.700 -0.029 0.000 2.325 250 N HA 0.074 4.815 4.740 0.000 0.000 0.182 250 N C 0.260 175.786 175.510 0.027 0.000 1.088 250 N CA 0.549 53.591 53.050 -0.014 0.000 0.879 250 N CB 0.412 38.875 38.487 -0.041 0.000 0.983 250 N HN 0.104 nan 8.380 nan 0.000 0.471 251 G N 1.318 110.155 108.800 0.062 0.000 2.150 251 G HA2 0.251 4.212 3.960 0.000 0.000 0.250 251 G HA3 0.251 4.212 3.960 0.000 0.000 0.250 251 G C 0.172 175.203 174.900 0.218 0.000 1.179 251 G CA -0.149 45.039 45.100 0.146 0.000 0.934 251 G HN 0.213 nan 8.290 nan 0.000 0.453 252 A N 3.221 126.122 122.820 0.135 0.000 2.388 252 A HA 0.459 4.779 4.320 0.000 0.000 0.257 252 A C -0.253 177.382 177.584 0.084 0.000 1.095 252 A CA -0.566 51.537 52.037 0.110 0.000 0.791 252 A CB 0.344 19.363 19.000 0.033 0.000 1.029 252 A HN 0.831 nan 8.150 nan 0.000 0.489 253 Y N 2.889 123.131 120.300 -0.098 0.000 2.486 253 Y HA 0.423 4.973 4.550 0.000 0.000 0.348 253 Y C 0.540 176.291 175.900 -0.248 0.000 1.000 253 Y CA 0.151 58.045 58.100 -0.343 0.000 1.253 253 Y CB 0.204 38.480 38.460 -0.306 0.000 1.140 253 Y HN 0.704 nan 8.280 nan 0.000 0.526 254 R N 4.588 124.691 120.500 -0.661 0.000 2.854 254 R HA 0.335 4.675 4.340 0.000 0.000 0.271 254 R C -0.855 175.076 176.300 -0.615 0.000 0.994 254 R CA -1.185 54.604 56.100 -0.518 0.000 0.945 254 R CB 1.723 31.832 30.300 -0.318 0.000 1.194 254 R HN 0.605 nan 8.270 nan 0.000 0.476 255 E N 1.682 121.635 120.200 -0.412 0.000 2.250 255 E HA 0.332 4.682 4.350 0.000 0.000 0.265 255 E C -0.994 175.463 176.600 -0.238 0.000 1.033 255 E CA -0.730 55.477 56.400 -0.320 0.000 0.888 255 E CB 1.417 30.989 29.700 -0.214 0.000 1.151 255 E HN 0.699 nan 8.360 nan 0.000 0.412 256 N N -1.274 117.322 118.700 -0.173 0.000 3.020 256 N HA 0.168 4.908 4.740 0.000 0.000 0.248 256 N C 0.391 175.873 175.510 -0.048 0.000 1.480 256 N CA -0.703 52.276 53.050 -0.119 0.000 0.874 256 N CB 0.844 39.241 38.487 -0.150 0.000 1.433 256 N HN 0.492 nan 8.380 nan 0.000 0.530 257 R N -1.416 119.077 120.500 -0.012 0.000 2.117 257 R HA -0.170 4.170 4.340 0.000 0.000 0.243 257 R C 1.302 177.630 176.300 0.047 0.000 1.143 257 R CA 2.228 58.343 56.100 0.024 0.000 0.968 257 R CB -1.426 28.904 30.300 0.050 0.000 0.863 257 R HN 0.803 nan 8.270 nan 0.000 0.444 258 T N -2.972 111.622 114.554 0.066 0.000 2.962 258 T HA 0.090 4.440 4.350 0.000 0.000 0.270 258 T C 1.693 176.423 174.700 0.050 0.000 1.088 258 T CA 1.003 63.149 62.100 0.076 0.000 1.127 258 T CB -0.151 68.784 68.868 0.112 0.000 0.883 258 T HN 0.626 nan 8.240 nan 0.000 0.493 259 G N 1.075 109.892 108.800 0.028 0.000 2.199 259 G HA2 -0.196 3.764 3.960 0.000 0.000 0.254 259 G HA3 -0.196 3.764 3.960 0.000 0.000 0.254 259 G C 0.075 174.982 174.900 0.012 0.000 0.982 259 G CA 0.135 45.240 45.100 0.009 0.000 0.632 259 G HN 0.659 nan 8.290 nan 0.000 0.529 260 I N 2.429 123.029 120.570 0.050 0.000 2.330 260 I HA 0.349 4.519 4.170 0.000 0.000 0.289 260 I C 0.555 176.688 176.117 0.026 0.000 1.001 260 I CA -0.577 60.769 61.300 0.077 0.000 1.193 260 I CB 1.579 39.663 38.000 0.140 0.000 1.345 260 I HN 0.054 nan 8.210 nan 0.000 0.461 261 S N 3.996 119.637 115.700 -0.097 0.000 2.584 261 S HA 0.320 4.790 4.470 0.000 0.000 0.270 261 S C 0.341 174.726 174.600 -0.359 0.000 1.346 261 S CA -0.467 57.525 58.200 -0.348 0.000 1.018 261 S CB 1.050 63.860 63.200 -0.649 0.000 0.899 261 S HN 0.779 nan 8.310 nan 0.000 0.542 262 T N -0.412 113.815 114.554 -0.544 0.000 2.916 262 T HA 0.638 4.988 4.350 0.000 0.000 0.292 262 T C -1.389 173.069 174.700 -0.403 0.000 1.064 262 T CA -0.742 61.105 62.100 -0.421 0.000 1.011 262 T CB 0.584 69.115 68.868 -0.561 0.000 1.152 262 T HN 0.406 nan 8.240 nan 0.000 0.510 263 Y N 0.760 121.048 120.300 -0.020 0.000 2.328 263 Y HA 0.624 5.174 4.550 0.000 0.000 0.337 263 Y C 0.768 176.685 175.900 0.029 0.000 1.008 263 Y CA -0.514 57.608 58.100 0.037 0.000 1.129 263 Y CB 1.817 40.324 38.460 0.078 0.000 1.185 263 Y HN 0.816 nan 8.280 nan 0.000 0.476 264 S N 5.533 121.313 115.700 0.133 0.000 2.557 264 S HA 0.816 5.286 4.470 0.000 0.000 0.291 264 S C -0.949 173.712 174.600 0.102 0.000 1.116 264 S CA -0.594 57.667 58.200 0.101 0.000 0.992 264 S CB 0.348 63.550 63.200 0.004 0.000 1.028 264 S HN 0.655 nan 8.310 nan 0.000 0.484 265 I N 0.968 121.613 120.570 0.125 0.000 3.108 265 I HA 0.827 4.997 4.170 0.000 0.000 0.312 265 I C -1.657 174.592 176.117 0.220 0.000 1.095 265 I CA -1.225 60.152 61.300 0.128 0.000 1.000 265 I CB 1.985 40.035 38.000 0.083 0.000 1.229 265 I HN 0.595 nan 8.210 nan 0.000 0.454 266 F N 2.374 122.346 119.950 0.037 0.000 2.518 266 F HA 0.738 5.266 4.527 0.000 0.000 0.323 266 F C 0.342 176.180 175.800 0.064 0.000 1.129 266 F CA -0.151 57.876 58.000 0.045 0.000 0.920 266 F CB 1.710 40.730 39.000 0.033 0.000 1.160 266 F HN 0.946 nan 8.300 nan 0.000 0.440 267 G N 5.067 113.485 108.800 -0.636 0.000 2.799 267 G HA2 -0.041 3.920 3.960 0.000 0.000 0.271 267 G HA3 -0.041 3.920 3.960 0.000 0.000 0.271 267 G C -1.072 173.722 174.900 -0.176 0.000 1.067 267 G CA -0.582 44.209 45.100 -0.515 0.000 1.251 267 G HN 0.676 nan 8.290 nan 0.000 0.560 268 Q N 0.213 119.941 119.800 -0.120 0.000 2.552 268 Q HA 0.838 5.179 4.340 0.000 0.000 0.289 268 Q C 0.333 176.342 176.000 0.015 0.000 1.097 268 Q CA -0.829 54.951 55.803 -0.038 0.000 0.812 268 Q CB 2.206 30.927 28.738 -0.027 0.000 1.460 268 Q HN 0.794 nan 8.270 nan 0.000 0.452 269 M N 0.582 120.198 119.600 0.027 0.000 2.575 269 M HA 0.677 5.157 4.480 0.000 0.000 0.284 269 M C -1.908 174.367 176.300 -0.041 0.000 1.253 269 M CA -0.370 54.961 55.300 0.051 0.000 0.861 269 M CB 2.359 35.056 32.600 0.161 0.000 1.733 269 M HN 0.666 nan 8.290 nan 0.000 0.462 270 M N 2.633 122.165 119.600 -0.114 0.000 2.365 270 M HA 0.498 4.978 4.480 0.000 0.000 0.287 270 M C -1.508 174.613 176.300 -0.299 0.000 1.154 270 M CA -0.619 54.558 55.300 -0.204 0.000 0.941 270 M CB 3.105 35.654 32.600 -0.085 0.000 1.704 270 M HN 0.669 nan 8.290 nan 0.000 0.479 271 R N 1.512 121.761 120.500 -0.418 0.000 2.803 271 R HA 0.889 5.229 4.340 0.000 0.000 0.276 271 R C -1.703 174.303 176.300 -0.490 0.000 0.978 271 R CA -0.691 55.254 56.100 -0.259 0.000 0.939 271 R CB 2.256 32.545 30.300 -0.018 0.000 1.179 271 R HN 0.454 nan 8.270 nan 0.000 0.472 272 F N -0.370 119.579 119.950 -0.001 0.000 2.619 272 F HA 0.210 4.737 4.527 0.000 0.000 0.308 272 F C -0.403 175.202 175.800 -0.326 0.000 1.097 272 F CA -0.993 56.937 58.000 -0.118 0.000 0.953 272 F CB 2.073 40.971 39.000 -0.169 0.000 1.287 272 F HN 0.415 nan 8.300 nan 0.000 0.446 273 D N 1.599 121.808 120.400 -0.318 0.000 2.177 273 D HA 0.503 5.143 4.640 0.000 0.000 0.247 273 D C 0.011 176.197 176.300 -0.190 0.000 1.063 273 D CA -0.159 53.641 54.000 -0.335 0.000 0.867 273 D CB 1.343 41.839 40.800 -0.507 0.000 1.168 273 D HN 0.564 nan 8.370 nan 0.000 0.445 274 M N 2.033 121.561 119.600 -0.121 0.000 2.279 274 M HA 0.196 4.676 4.480 0.000 0.000 0.306 274 M C 1.677 177.952 176.300 -0.043 0.000 0.965 274 M CA -0.254 55.001 55.300 -0.075 0.000 1.038 274 M CB 0.715 33.299 32.600 -0.027 0.000 1.636 274 M HN 0.290 nan 8.290 nan 0.000 0.574 275 R N 0.857 121.329 120.500 -0.047 0.000 2.066 275 R HA -0.062 4.278 4.340 0.000 0.000 0.232 275 R C 1.124 177.415 176.300 -0.013 0.000 1.131 275 R CA 1.030 57.122 56.100 -0.014 0.000 0.955 275 R CB 0.009 30.308 30.300 -0.001 0.000 0.851 275 R HN 0.288 nan 8.270 nan 0.000 0.432 276 E N -0.003 120.167 120.200 -0.050 0.000 2.498 276 E HA 0.094 4.444 4.350 0.000 0.000 0.203 276 E C 0.051 176.609 176.600 -0.070 0.000 1.013 276 E CA 0.162 56.533 56.400 -0.049 0.000 0.927 276 E CB 1.064 30.713 29.700 -0.084 0.000 1.012 276 E HN 0.235 nan 8.360 nan 0.000 0.482 277 S N -0.528 115.132 115.700 -0.067 0.000 2.636 277 S HA 0.483 4.953 4.470 0.000 0.000 0.266 277 S C -1.307 173.259 174.600 -0.058 0.000 1.147 277 S CA -0.997 57.181 58.200 -0.036 0.000 0.815 277 S CB 1.133 64.346 63.200 0.022 0.000 1.119 277 S HN 0.027 nan 8.310 nan 0.000 0.470 278 F N 3.385 123.177 119.950 -0.265 0.000 2.427 278 F HA 0.605 5.132 4.527 0.000 0.000 0.348 278 F C -2.450 172.933 175.800 -0.696 0.000 1.125 278 F CA -2.371 55.396 58.000 -0.388 0.000 0.989 278 F CB 2.037 40.851 39.000 -0.310 0.000 1.165 278 F HN 0.374 nan 8.300 nan 0.000 0.442 279 P HA 0.003 nan 4.420 nan 0.000 0.238 279 P C -0.738 175.715 177.300 -1.412 0.000 1.729 279 P CA 0.202 62.149 63.100 -1.921 0.000 1.055 279 P CB 0.105 30.916 31.700 -1.481 0.000 1.980 280 L N 3.364 124.031 121.223 -0.926 0.000 2.276 280 L HA 0.264 4.604 4.340 0.000 0.000 0.286 280 L C 0.186 177.063 176.870 0.012 0.000 1.024 280 L CA -0.923 53.631 54.840 -0.478 0.000 0.826 280 L CB 0.628 42.460 42.059 -0.377 0.000 1.211 280 L HN 0.066 nan 8.230 nan 0.000 0.422 281 L N 4.011 125.226 121.223 -0.014 0.000 2.628 281 L HA -0.032 4.308 4.340 0.000 0.000 0.292 281 L C 1.445 178.486 176.870 0.285 0.000 1.250 281 L CA 0.906 55.825 54.840 0.131 0.000 0.892 281 L CB 0.161 42.162 42.059 -0.097 0.000 1.138 281 L HN 0.851 nan 8.230 nan 0.000 0.502 282 T N -4.312 110.380 114.554 0.230 0.000 2.990 282 T HA -0.060 4.290 4.350 0.000 0.000 0.249 282 T C 1.515 176.339 174.700 0.206 0.000 1.039 282 T CA 0.395 62.625 62.100 0.218 0.000 1.036 282 T CB -0.111 68.867 68.868 0.182 0.000 0.994 282 T HN 0.738 nan 8.240 nan 0.000 0.489 283 T N -0.486 114.118 114.554 0.084 0.000 3.155 283 T HA 0.136 4.487 4.350 0.000 0.000 0.264 283 T C 0.444 175.148 174.700 0.007 0.000 1.160 283 T CA 0.302 62.361 62.100 -0.069 0.000 1.075 283 T CB -0.361 68.400 68.868 -0.178 0.000 0.921 283 T HN 0.575 nan 8.240 nan 0.000 0.533 284 K N 0.493 120.951 120.400 0.098 0.000 2.557 284 K HA 0.306 4.626 4.320 0.000 0.000 0.257 284 K C -1.519 175.163 176.600 0.136 0.000 0.933 284 K CA -0.773 55.573 56.287 0.098 0.000 0.820 284 K CB 1.803 34.340 32.500 0.061 0.000 1.330 284 K HN 0.024 nan 8.250 nan 0.000 0.432 285 K N 3.738 124.210 120.400 0.119 0.000 2.336 285 K HA 0.140 4.460 4.320 0.000 0.000 0.290 285 K C -0.737 175.978 176.600 0.192 0.000 1.067 285 K CA -0.355 56.026 56.287 0.156 0.000 0.962 285 K CB 0.488 33.042 32.500 0.090 0.000 1.008 285 K HN 0.301 nan 8.250 nan 0.000 0.467 286 V N 3.455 123.529 119.914 0.267 0.000 2.644 286 V HA 0.308 4.428 4.120 0.000 0.000 0.295 286 V C 0.283 176.401 176.094 0.038 0.000 1.053 286 V CA -0.837 61.522 62.300 0.099 0.000 0.987 286 V CB 1.394 33.199 31.823 -0.030 0.000 1.006 286 V HN 0.877 nan 8.190 nan 0.000 0.472 287 A N 3.963 126.776 122.820 -0.012 0.000 2.666 287 A HA 0.362 4.682 4.320 0.000 0.000 0.312 287 A C 0.891 178.326 177.584 -0.249 0.000 1.471 287 A CA -0.147 51.858 52.037 -0.052 0.000 1.134 287 A CB -0.490 18.546 19.000 0.060 0.000 1.129 287 A HN 0.856 nan 8.150 nan 0.000 0.539 288 I N 1.839 122.282 120.570 -0.213 0.000 2.546 288 I HA -0.109 4.061 4.170 0.000 0.000 0.255 288 I C 2.172 178.059 176.117 -0.383 0.000 1.163 288 I CA 1.244 62.392 61.300 -0.253 0.000 1.457 288 I CB -0.173 37.760 38.000 -0.110 0.000 1.092 288 I HN 0.747 nan 8.210 nan 0.000 0.434 289 R N 0.146 120.336 120.500 -0.517 0.000 2.061 289 R HA -0.106 4.234 4.340 0.000 0.000 0.230 289 R C 2.339 178.309 176.300 -0.550 0.000 1.140 289 R CA 1.535 57.041 56.100 -0.990 0.000 0.940 289 R CB -0.980 28.799 30.300 -0.867 0.000 0.839 289 R HN 0.470 nan 8.270 nan 0.000 0.429 290 G N 1.166 109.774 108.800 -0.319 0.000 2.469 290 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 290 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 290 G C 1.474 176.311 174.900 -0.105 0.000 1.136 290 G CA 0.975 45.978 45.100 -0.162 0.000 0.759 290 G HN 0.275 nan 8.290 nan 0.000 0.562 291 I N -0.360 120.074 120.570 -0.226 0.000 2.113 291 I HA -0.149 4.021 4.170 0.000 0.000 0.238 291 I C 2.434 178.488 176.117 -0.105 0.000 1.070 291 I CA 1.421 62.579 61.300 -0.238 0.000 1.332 291 I CB -0.420 37.282 38.000 -0.498 0.000 1.044 291 I HN 0.225 nan 8.210 nan 0.000 0.402 292 F N 2.183 121.985 119.950 -0.248 0.000 2.065 292 F HA -0.324 4.203 4.527 0.000 0.000 0.298 292 F C 2.466 178.186 175.800 -0.133 0.000 1.112 292 F CA 2.228 60.136 58.000 -0.154 0.000 1.212 292 F CB -0.278 38.634 39.000 -0.148 0.000 0.975 292 F HN -0.028 nan 8.300 nan 0.000 0.476 293 E N 0.477 120.620 120.200 -0.095 0.000 2.160 293 E HA -0.255 4.095 4.350 0.000 0.000 0.195 293 E C 2.167 178.619 176.600 -0.248 0.000 0.991 293 E CA 1.537 57.836 56.400 -0.168 0.000 0.810 293 E CB -0.425 29.189 29.700 -0.143 0.000 0.742 293 E HN 0.676 nan 8.360 nan 0.000 0.466 294 E N -0.236 119.819 120.200 -0.242 0.000 2.152 294 E HA -0.146 4.205 4.350 0.000 0.000 0.192 294 E C 2.086 178.419 176.600 -0.444 0.000 0.983 294 E CA 0.459 56.673 56.400 -0.310 0.000 0.818 294 E CB -0.072 29.530 29.700 -0.162 0.000 0.758 294 E HN 0.326 nan 8.360 nan 0.000 0.467 295 L N 1.282 122.332 121.223 -0.288 0.000 1.988 295 L HA -0.180 4.161 4.340 0.000 0.000 0.207 295 L C 2.626 179.427 176.870 -0.116 0.000 1.071 295 L CA 1.508 56.265 54.840 -0.138 0.000 0.744 295 L CB -0.379 41.597 42.059 -0.138 0.000 0.893 295 L HN 0.266 nan 8.230 nan 0.000 0.433 296 I N -3.292 117.099 120.570 -0.298 0.000 2.264 296 I HA -0.321 3.849 4.170 0.000 0.000 0.248 296 I C 2.413 178.531 176.117 0.001 0.000 1.111 296 I CA 1.469 62.675 61.300 -0.157 0.000 1.382 296 I CB -1.062 36.791 38.000 -0.245 0.000 1.060 296 I HN 0.388 nan 8.210 nan 0.000 0.418 297 W N 2.331 123.473 121.300 -0.264 0.000 2.318 297 W HA -0.249 4.411 4.660 0.000 0.000 0.313 297 W C 2.129 178.553 176.519 -0.157 0.000 1.221 297 W CA 1.742 58.949 57.345 -0.229 0.000 1.266 297 W CB -0.537 28.702 29.460 -0.368 0.000 1.150 297 W HN 0.055 nan 8.180 nan 0.000 0.496 298 F N 0.154 120.049 119.950 -0.093 0.000 2.084 298 F HA -0.143 4.384 4.527 0.000 0.000 0.296 298 F C 2.389 178.090 175.800 -0.164 0.000 1.111 298 F CA 1.483 59.231 58.000 -0.420 0.000 1.224 298 F CB -1.547 36.989 39.000 -0.773 0.000 0.991 298 F HN -0.191 nan 8.300 nan 0.000 0.471 299 I N 0.057 120.805 120.570 0.295 0.000 2.194 299 I HA -0.349 3.821 4.170 0.000 0.000 0.246 299 I C 2.031 178.234 176.117 0.144 0.000 1.093 299 I CA 1.587 63.072 61.300 0.307 0.000 1.355 299 I CB -0.590 37.536 38.000 0.209 0.000 1.046 299 I HN 0.120 nan 8.210 nan 0.000 0.413 300 K N 0.774 121.218 120.400 0.073 0.000 2.504 300 K HA 0.051 4.371 4.320 0.000 0.000 0.195 300 K C 1.198 177.812 176.600 0.023 0.000 1.036 300 K CA 0.666 56.984 56.287 0.050 0.000 0.984 300 K CB -0.042 32.494 32.500 0.060 0.000 0.788 300 K HN 0.526 nan 8.250 nan 0.000 0.488 301 G N 2.560 111.341 108.800 -0.032 0.000 2.176 301 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 301 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 301 G C -0.499 174.350 174.900 -0.085 0.000 1.024 301 G CA 0.217 45.275 45.100 -0.070 0.000 0.755 301 G HN 0.356 nan 8.290 nan 0.000 0.507 302 D N -0.025 120.209 120.400 -0.277 0.000 2.256 302 D HA 0.583 5.223 4.640 0.000 0.000 0.250 302 D C 1.561 177.371 176.300 -0.817 0.000 1.093 302 D CA 0.540 54.314 54.000 -0.377 0.000 0.882 302 D CB 1.054 41.691 40.800 -0.271 0.000 1.185 302 D HN 0.319 nan 8.370 nan 0.000 0.437 303 T N 0.119 114.445 114.554 -0.380 0.000 3.170 303 T HA 0.141 4.491 4.350 0.000 0.000 0.288 303 T C 0.362 175.056 174.700 -0.010 0.000 0.992 303 T CA -0.684 61.198 62.100 -0.363 0.000 0.909 303 T CB -0.180 68.574 68.868 -0.190 0.000 1.133 303 T HN 0.203 nan 8.240 nan 0.000 0.530 304 N N 1.291 120.029 118.700 0.064 0.000 2.422 304 N HA 0.355 5.095 4.740 0.000 0.000 0.264 304 N C 1.351 176.965 175.510 0.173 0.000 1.063 304 N CA 0.147 53.169 53.050 -0.046 0.000 0.959 304 N CB 1.416 39.572 38.487 -0.552 0.000 1.087 304 N HN 0.342 nan 8.380 nan 0.000 0.483 305 G N 3.417 112.274 108.800 0.096 0.000 2.511 305 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 305 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 305 G C 1.226 176.093 174.900 -0.054 0.000 1.133 305 G CA 0.173 45.273 45.100 -0.000 0.000 0.792 305 G HN 0.670 nan 8.290 nan 0.000 0.539 306 N N 0.176 118.859 118.700 -0.027 0.000 2.104 306 N HA -0.131 4.609 4.740 0.000 0.000 0.190 306 N C 1.819 177.396 175.510 0.111 0.000 1.024 306 N CA 1.129 54.203 53.050 0.039 0.000 0.853 306 N CB -0.343 38.182 38.487 0.063 0.000 1.008 306 N HN 0.532 nan 8.380 nan 0.000 0.424 307 H N -0.432 118.657 119.070 0.031 0.000 2.387 307 H HA -0.100 4.456 4.556 0.000 0.000 0.299 307 H C 1.496 176.747 175.328 -0.128 0.000 1.099 307 H CA 0.490 56.544 56.048 0.010 0.000 1.315 307 H CB 0.153 29.994 29.762 0.132 0.000 1.380 307 H HN 0.106 nan 8.280 nan 0.000 0.513 308 L N 0.511 121.629 121.223 -0.174 0.000 2.007 308 L HA -0.112 4.229 4.340 0.000 0.000 0.205 308 L C 2.368 179.089 176.870 -0.248 0.000 1.073 308 L CA 1.275 55.901 54.840 -0.356 0.000 0.744 308 L CB -0.666 41.015 42.059 -0.631 0.000 0.898 308 L HN 0.286 nan 8.230 nan 0.000 0.435 309 I N -0.656 119.820 120.570 -0.157 0.000 2.315 309 I HA -0.344 3.826 4.170 0.000 0.000 0.251 309 I C 2.284 178.361 176.117 -0.067 0.000 1.125 309 I CA 1.213 62.463 61.300 -0.083 0.000 1.392 309 I CB -0.329 37.735 38.000 0.106 0.000 1.065 309 I HN 0.385 nan 8.210 nan 0.000 0.424 310 E N 0.854 121.042 120.200 -0.020 0.000 2.204 310 E HA -0.179 4.172 4.350 0.000 0.000 0.195 310 E C 1.276 177.851 176.600 -0.043 0.000 0.990 310 E CA 0.926 57.330 56.400 0.008 0.000 0.821 310 E CB 0.134 29.866 29.700 0.053 0.000 0.750 310 E HN 0.427 nan 8.360 nan 0.000 0.477 311 K N 0.331 120.666 120.400 -0.109 0.000 2.577 311 K HA 0.129 4.449 4.320 0.000 0.000 0.210 311 K C -0.345 176.119 176.600 -0.227 0.000 1.048 311 K CA -0.012 56.197 56.287 -0.128 0.000 1.188 311 K CB 0.451 32.877 32.500 -0.123 0.000 0.910 311 K HN -0.032 nan 8.250 nan 0.000 0.483 312 K N -0.027 120.191 120.400 -0.303 0.000 3.088 312 K HA -0.162 4.158 4.320 0.000 0.000 0.273 312 K C -0.561 175.463 176.600 -0.959 0.000 1.111 312 K CA 0.452 56.399 56.287 -0.566 0.000 0.803 312 K CB -1.675 30.702 32.500 -0.204 0.000 1.226 312 K HN 0.021 nan 8.250 nan 0.000 0.485 313 V N 1.756 121.200 119.914 -0.784 0.000 2.311 313 V HA 0.157 4.277 4.120 0.000 0.000 0.275 313 V C 0.239 175.983 176.094 -0.583 0.000 1.022 313 V CA -0.366 61.584 62.300 -0.584 0.000 0.830 313 V CB 0.476 32.090 31.823 -0.348 0.000 1.012 313 V HN 0.163 nan 8.190 nan 0.000 0.452 314 Y N 4.463 124.716 120.300 -0.077 0.000 2.524 314 Y HA 0.233 4.783 4.550 0.000 0.000 0.266 314 Y C 1.904 177.740 175.900 -0.107 0.000 1.180 314 Y CA -0.432 57.621 58.100 -0.078 0.000 1.244 314 Y CB -0.528 37.893 38.460 -0.064 0.000 1.125 314 Y HN 0.697 nan 8.280 nan 0.000 0.524 315 I N -3.474 117.059 120.570 -0.061 0.000 2.399 315 I HA -0.238 3.932 4.170 0.000 0.000 0.254 315 I C 0.935 176.868 176.117 -0.307 0.000 1.146 315 I CA 1.739 62.902 61.300 -0.229 0.000 1.412 315 I CB -0.271 37.524 38.000 -0.342 0.000 1.076 315 I HN 0.138 nan 8.210 nan 0.000 0.432 316 W N 1.252 122.478 121.300 -0.124 0.000 3.102 316 W HA 0.329 4.990 4.660 0.000 0.000 0.401 316 W C 2.254 178.739 176.519 -0.057 0.000 1.070 316 W CA -0.231 57.066 57.345 -0.082 0.000 1.921 316 W CB 0.103 29.512 29.460 -0.085 0.000 1.118 316 W HN -0.038 nan 8.180 nan 0.000 0.647 317 S N 0.344 116.113 115.700 0.115 0.000 2.348 317 S HA -0.149 4.321 4.470 0.000 0.000 0.221 317 S C 2.235 176.850 174.600 0.025 0.000 1.033 317 S CA 1.722 59.972 58.200 0.084 0.000 1.010 317 S CB -0.932 62.308 63.200 0.067 0.000 0.891 317 S HN 0.463 nan 8.310 nan 0.000 0.442 318 G N 2.434 111.201 108.800 -0.056 0.000 2.469 318 G HA2 -0.223 3.738 3.960 0.000 0.000 0.220 318 G HA3 -0.223 3.738 3.960 0.000 0.000 0.220 318 G C 1.158 175.900 174.900 -0.262 0.000 1.136 318 G CA 0.791 45.807 45.100 -0.140 0.000 0.759 318 G HN 0.452 nan 8.290 nan 0.000 0.562 319 N N 0.676 119.235 118.700 -0.235 0.000 2.336 319 N HA 0.042 4.782 4.740 0.000 0.000 0.189 319 N C 1.814 177.418 175.510 0.156 0.000 1.113 319 N CA 0.708 53.539 53.050 -0.364 0.000 0.858 319 N CB 0.648 39.056 38.487 -0.131 0.000 0.970 319 N HN 0.363 nan 8.380 nan 0.000 0.471 320 G N -0.277 108.622 108.800 0.165 0.000 3.062 320 G HA2 -0.044 3.916 3.960 0.000 0.000 0.228 320 G HA3 -0.044 3.916 3.960 0.000 0.000 0.228 320 G C 0.519 175.514 174.900 0.158 0.000 1.094 320 G CA -0.092 45.123 45.100 0.193 0.000 0.782 320 G HN 0.196 nan 8.290 nan 0.000 0.541 321 S N 0.019 115.805 115.700 0.144 0.000 2.550 321 S HA 0.028 4.498 4.470 0.000 0.000 0.285 321 S C 1.739 176.417 174.600 0.130 0.000 1.326 321 S CA 0.268 58.540 58.200 0.120 0.000 1.037 321 S CB 1.206 64.471 63.200 0.108 0.000 0.838 321 S HN 0.212 nan 8.310 nan 0.000 0.519 322 K N 2.439 122.888 120.400 0.081 0.000 2.025 322 K HA -0.034 4.286 4.320 0.000 0.000 0.207 322 K C 1.843 178.476 176.600 0.055 0.000 1.049 322 K CA 2.146 58.466 56.287 0.055 0.000 0.933 322 K CB -0.573 31.950 32.500 0.038 0.000 0.714 322 K HN 0.730 nan 8.250 nan 0.000 0.438 323 E N -0.702 119.539 120.200 0.067 0.000 2.058 323 E HA -0.200 4.150 4.350 0.000 0.000 0.194 323 E C 1.901 178.550 176.600 0.082 0.000 0.997 323 E CA 1.673 58.110 56.400 0.062 0.000 0.801 323 E CB -0.555 29.183 29.700 0.064 0.000 0.746 323 E HN 0.436 nan 8.360 nan 0.000 0.450 324 Y N 0.593 120.896 120.300 0.006 0.000 2.145 324 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 324 Y C 1.852 177.755 175.900 0.003 0.000 1.145 324 Y CA 1.140 59.245 58.100 0.008 0.000 1.148 324 Y CB -0.329 38.142 38.460 0.018 0.000 0.981 324 Y HN 0.011 nan 8.280 nan 0.000 0.507 325 L N 0.856 122.056 121.223 -0.039 0.000 2.079 325 L HA -0.209 4.131 4.340 0.000 0.000 0.210 325 L C 2.435 179.205 176.870 -0.166 0.000 1.081 325 L CA 2.122 56.874 54.840 -0.147 0.000 0.752 325 L CB -1.395 40.640 42.059 -0.039 0.000 0.896 325 L HN 0.332 nan 8.230 nan 0.000 0.433 326 E N -0.424 119.721 120.200 -0.092 0.000 2.051 326 E HA -0.210 4.140 4.350 0.000 0.000 0.192 326 E C 2.437 178.982 176.600 -0.092 0.000 0.991 326 E CA 1.220 57.580 56.400 -0.066 0.000 0.799 326 E CB -0.074 29.611 29.700 -0.025 0.000 0.748 326 E HN 0.239 nan 8.360 nan 0.000 0.449 327 R N -0.015 120.411 120.500 -0.123 0.000 2.091 327 R HA -0.088 4.253 4.340 0.000 0.000 0.238 327 R C 2.117 178.312 176.300 -0.175 0.000 1.136 327 R CA 1.749 57.771 56.100 -0.129 0.000 0.959 327 R CB -0.477 29.751 30.300 -0.119 0.000 0.856 327 R HN 0.417 nan 8.270 nan 0.000 0.437 328 I N -2.674 117.719 120.570 -0.294 0.000 3.749 328 I HA 0.316 4.486 4.170 0.000 0.000 0.314 328 I C 0.575 176.605 176.117 -0.145 0.000 1.267 328 I CA 0.414 61.566 61.300 -0.246 0.000 1.169 328 I CB 0.081 37.861 38.000 -0.366 0.000 1.009 328 I HN 0.209 nan 8.210 nan 0.000 0.444 329 G N 2.285 111.021 108.800 -0.106 0.000 2.225 329 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 329 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 329 G C 0.209 175.110 174.900 0.002 0.000 1.060 329 G CA 0.273 45.349 45.100 -0.040 0.000 0.833 329 G HN 0.506 nan 8.290 nan 0.000 0.498 330 L N -0.059 121.124 121.223 -0.068 0.000 3.014 330 L HA 0.276 4.616 4.340 0.000 0.000 0.263 330 L C 2.421 179.134 176.870 -0.261 0.000 1.207 330 L CA 0.313 55.057 54.840 -0.161 0.000 1.017 330 L CB 0.117 42.045 42.059 -0.218 0.000 1.360 330 L HN 0.303 nan 8.230 nan 0.000 0.560 331 G N 0.650 109.417 108.800 -0.056 0.000 2.581 331 G HA2 -0.317 3.643 3.960 0.000 0.000 0.223 331 G HA3 -0.317 3.643 3.960 0.000 0.000 0.223 331 G C 1.396 176.289 174.900 -0.012 0.000 1.094 331 G CA 1.243 46.326 45.100 -0.028 0.000 0.736 331 G HN 0.659 nan 8.290 nan 0.000 0.588 332 H N -0.214 118.855 119.070 -0.001 0.000 2.491 332 H HA 0.144 4.701 4.556 0.000 0.000 0.290 332 H C 1.318 176.661 175.328 0.024 0.000 1.050 332 H CA 0.503 56.556 56.048 0.009 0.000 1.309 332 H CB -0.208 29.557 29.762 0.005 0.000 1.392 332 H HN 0.111 nan 8.280 nan 0.000 0.554 333 R N 2.159 122.416 120.500 -0.405 0.000 2.679 333 R HA 0.005 4.345 4.340 0.000 0.000 0.268 333 R C 0.311 176.582 176.300 -0.048 0.000 1.044 333 R CA 0.017 55.991 56.100 -0.210 0.000 1.105 333 R CB 0.267 30.417 30.300 -0.251 0.000 0.989 333 R HN 0.509 nan 8.270 nan 0.000 0.447 334 E N 1.208 121.416 120.200 0.012 0.000 2.404 334 E HA -0.085 4.265 4.350 0.000 0.000 0.261 334 E C -0.627 175.993 176.600 0.035 0.000 1.074 334 E CA -0.308 56.122 56.400 0.050 0.000 0.917 334 E CB 0.611 30.377 29.700 0.111 0.000 0.965 334 E HN 0.419 nan 8.360 nan 0.000 0.433 335 E N 3.035 123.263 120.200 0.047 0.000 2.414 335 E HA -0.221 4.129 4.350 0.000 0.000 0.246 335 E C -1.018 175.612 176.600 0.050 0.000 1.200 335 E CA 1.368 57.798 56.400 0.049 0.000 0.994 335 E CB -1.334 28.398 29.700 0.053 0.000 1.098 335 E HN 0.683 nan 8.360 nan 0.000 0.452 336 N N 1.935 120.663 118.700 0.047 0.000 3.335 336 N HA -0.136 4.605 4.740 0.000 0.000 0.234 336 N C -1.516 174.009 175.510 0.025 0.000 1.082 336 N CA 0.424 53.505 53.050 0.051 0.000 0.915 336 N CB -0.649 37.868 38.487 0.050 0.000 1.117 336 N HN 0.373 nan 8.380 nan 0.000 0.532 337 D N 1.515 121.919 120.400 0.008 0.000 2.393 337 D HA 0.198 4.838 4.640 0.000 0.000 0.232 337 D C 1.072 177.366 176.300 -0.010 0.000 1.192 337 D CA -0.138 53.859 54.000 -0.005 0.000 0.882 337 D CB 0.620 41.420 40.800 -0.001 0.000 1.038 337 D HN 0.307 nan 8.370 nan 0.000 0.499 338 L N 2.831 124.040 121.223 -0.025 0.000 2.552 338 L HA 0.185 4.526 4.340 0.000 0.000 0.227 338 L C 1.530 178.260 176.870 -0.233 0.000 1.146 338 L CA 0.285 55.081 54.840 -0.073 0.000 0.858 338 L CB -0.786 41.225 42.059 -0.081 0.000 0.969 338 L HN 0.587 nan 8.230 nan 0.000 0.451 339 G N 0.893 109.487 108.800 -0.344 0.000 2.760 339 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 339 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 339 G C -2.409 171.727 174.900 -1.273 0.000 1.359 339 G CA -0.477 44.104 45.100 -0.864 0.000 0.861 339 G HN 0.079 nan 8.290 nan 0.000 0.541 340 P HA 0.183 nan 4.420 nan 0.000 0.238 340 P C 0.803 177.762 177.300 -0.567 0.000 1.649 340 P CA 0.433 62.776 63.100 -1.261 0.000 0.960 340 P CB -1.041 29.928 31.700 -1.219 0.000 1.911 341 I N -3.713 116.560 120.570 -0.496 0.000 3.223 341 I HA 0.204 4.374 4.170 0.000 0.000 0.317 341 I C 1.390 177.283 176.117 -0.374 0.000 1.050 341 I CA -1.033 59.994 61.300 -0.455 0.000 1.069 341 I CB 0.076 37.782 38.000 -0.491 0.000 1.406 341 I HN -0.124 nan 8.210 nan 0.000 0.596 342 Y N 2.375 122.446 120.300 -0.382 0.000 2.477 342 Y HA -0.376 4.174 4.550 0.000 0.000 0.220 342 Y C 2.563 177.931 175.900 -0.887 0.000 1.384 342 Y CA 2.623 60.294 58.100 -0.714 0.000 0.932 342 Y CB -1.965 35.747 38.460 -1.248 0.000 0.714 342 Y HN 0.820 nan 8.280 nan 0.000 0.552 343 G N -1.629 106.864 108.800 -0.511 0.000 2.459 343 G HA2 -0.311 3.650 3.960 0.000 0.000 0.217 343 G HA3 -0.311 3.650 3.960 0.000 0.000 0.217 343 G C 1.605 176.408 174.900 -0.162 0.000 1.183 343 G CA 1.012 45.879 45.100 -0.388 0.000 0.776 343 G HN 0.442 nan 8.290 nan 0.000 0.552 344 F N 1.155 120.961 119.950 -0.240 0.000 2.126 344 F HA -0.115 4.412 4.527 0.000 0.000 0.299 344 F C 2.976 178.768 175.800 -0.013 0.000 1.096 344 F CA 1.890 59.826 58.000 -0.107 0.000 1.255 344 F CB 0.084 38.959 39.000 -0.209 0.000 0.997 344 F HN 0.077 nan 8.300 nan 0.000 0.479 345 Q N -0.737 119.170 119.800 0.178 0.000 2.119 345 Q HA -0.190 4.150 4.340 0.000 0.000 0.201 345 Q C 2.075 178.289 176.000 0.356 0.000 0.972 345 Q CA 1.400 57.389 55.803 0.310 0.000 0.847 345 Q CB -0.927 28.023 28.738 0.354 0.000 0.903 345 Q HN 0.506 nan 8.270 nan 0.000 0.433 346 W N 1.388 122.703 121.300 0.024 0.000 2.354 346 W HA -0.098 4.562 4.660 0.000 0.000 0.315 346 W C 2.153 178.593 176.519 -0.131 0.000 1.206 346 W CA 0.790 58.121 57.345 -0.023 0.000 1.290 346 W CB -0.485 28.963 29.460 -0.020 0.000 1.152 346 W HN 0.147 nan 8.180 nan 0.000 0.489 347 R N -1.380 119.091 120.500 -0.048 0.000 2.140 347 R HA 0.021 4.361 4.340 0.000 0.000 0.213 347 R C 0.448 176.301 176.300 -0.744 0.000 1.059 347 R CA 1.023 56.843 56.100 -0.467 0.000 1.000 347 R CB -0.954 28.906 30.300 -0.733 0.000 0.910 347 R HN 0.308 nan 8.270 nan 0.000 0.455 348 H N -1.121 117.789 119.070 -0.267 0.000 2.779 348 H HA 0.107 4.664 4.556 0.000 0.000 0.230 348 H C -0.797 174.367 175.328 -0.273 0.000 1.365 348 H CA -1.114 54.688 56.048 -0.411 0.000 1.086 348 H CB -0.649 28.565 29.762 -0.914 0.000 2.038 348 H HN 0.014 nan 8.280 nan 0.000 0.558 349 Y N 2.760 123.028 120.300 -0.053 0.000 2.944 349 Y HA -0.219 4.331 4.550 0.000 0.000 0.340 349 Y C 1.059 177.020 175.900 0.102 0.000 1.275 349 Y CA 0.957 59.095 58.100 0.064 0.000 1.590 349 Y CB 0.081 38.586 38.460 0.075 0.000 1.218 349 Y HN 0.445 nan 8.280 nan 0.000 0.576 350 N N 1.878 120.329 118.700 -0.415 0.000 2.909 350 N HA -0.162 4.578 4.740 0.000 0.000 0.242 350 N C 0.072 175.574 175.510 -0.013 0.000 0.975 350 N CA 1.047 53.885 53.050 -0.354 0.000 0.921 350 N CB -1.363 36.866 38.487 -0.431 0.000 1.112 350 N HN 0.979 nan 8.380 nan 0.000 0.581 351 G N 0.407 109.303 108.800 0.159 0.000 2.491 351 G HA2 0.236 4.196 3.960 0.000 0.000 0.238 351 G HA3 0.236 4.196 3.960 0.000 0.000 0.238 351 G C -0.035 175.050 174.900 0.308 0.000 1.277 351 G CA -0.081 45.177 45.100 0.264 0.000 0.851 351 G HN 0.259 nan 8.290 nan 0.000 0.573 352 E N 0.440 120.778 120.200 0.229 0.000 2.129 352 E HA 0.190 4.540 4.350 0.000 0.000 0.283 352 E C -0.921 175.811 176.600 0.219 0.000 1.080 352 E CA -0.459 56.036 56.400 0.159 0.000 0.867 352 E CB 0.163 29.925 29.700 0.103 0.000 1.056 352 E HN 0.363 nan 8.360 nan 0.000 0.404 353 Y N 4.405 124.662 120.300 -0.073 0.000 2.402 353 Y HA 0.143 4.693 4.550 0.000 0.000 0.333 353 Y C 0.899 176.791 175.900 -0.013 0.000 1.076 353 Y CA 0.549 58.516 58.100 -0.221 0.000 1.299 353 Y CB 0.802 38.874 38.460 -0.647 0.000 1.197 353 Y HN 0.576 nan 8.280 nan 0.000 0.517 354 K N 1.679 121.860 120.400 -0.365 0.000 2.409 354 K HA 0.216 4.536 4.320 0.000 0.000 0.237 354 K C -0.014 176.371 176.600 -0.358 0.000 1.083 354 K CA 0.839 56.995 56.287 -0.218 0.000 0.914 354 K CB 0.333 32.758 32.500 -0.125 0.000 1.300 354 K HN 0.733 nan 8.250 nan 0.000 0.454 355 T N -2.490 111.820 114.554 -0.407 0.000 2.812 355 T HA 0.220 4.570 4.350 0.000 0.000 0.294 355 T C 0.827 175.361 174.700 -0.276 0.000 1.159 355 T CA -0.796 61.150 62.100 -0.257 0.000 1.008 355 T CB 1.131 70.000 68.868 0.002 0.000 1.289 355 T HN 0.267 nan 8.240 nan 0.000 0.514 356 M N -0.047 119.464 119.600 -0.150 0.000 2.557 356 M HA 0.114 4.594 4.480 0.000 0.000 0.259 356 M C 1.030 177.245 176.300 -0.142 0.000 1.086 356 M CA 1.009 56.250 55.300 -0.098 0.000 1.096 356 M CB -0.689 31.803 32.600 -0.179 0.000 1.424 356 M HN 0.573 nan 8.290 nan 0.000 0.488 357 H N 0.778 119.864 119.070 0.027 0.000 2.548 357 H HA 0.273 4.829 4.556 0.000 0.000 0.265 357 H C -0.087 175.207 175.328 -0.056 0.000 0.969 357 H CA 0.178 56.231 56.048 0.008 0.000 1.155 357 H CB -0.090 29.668 29.762 -0.006 0.000 1.394 357 H HN 0.515 nan 8.280 nan 0.000 0.570 358 D N 1.432 121.795 120.400 -0.062 0.000 2.312 358 D HA 0.030 4.670 4.640 0.000 0.000 0.248 358 D C -0.183 175.811 176.300 -0.509 0.000 1.086 358 D CA -0.177 53.616 54.000 -0.345 0.000 0.948 358 D CB 1.536 41.977 40.800 -0.598 0.000 1.162 358 D HN 0.184 nan 8.370 nan 0.000 0.446 359 D N -0.019 120.109 120.400 -0.453 0.000 2.295 359 D HA 0.054 4.694 4.640 0.000 0.000 0.248 359 D C -0.337 175.657 176.300 -0.509 0.000 1.154 359 D CA -0.121 53.689 54.000 -0.318 0.000 0.857 359 D CB 0.363 41.063 40.800 -0.167 0.000 1.117 359 D HN 0.260 nan 8.370 nan 0.000 0.468 360 Y N 1.677 121.881 120.300 -0.160 0.000 2.507 360 Y HA 0.177 4.727 4.550 0.000 0.000 0.254 360 Y C 0.779 176.467 175.900 -0.353 0.000 1.171 360 Y CA -0.417 57.487 58.100 -0.328 0.000 1.238 360 Y CB 0.209 38.308 38.460 -0.602 0.000 1.148 360 Y HN 0.272 nan 8.280 nan 0.000 0.525 361 T N 0.966 115.484 114.554 -0.061 0.000 2.822 361 T HA 0.242 4.592 4.350 0.000 0.000 0.288 361 T C 1.376 176.091 174.700 0.026 0.000 0.991 361 T CA 1.469 63.584 62.100 0.024 0.000 1.176 361 T CB 0.002 68.884 68.868 0.023 0.000 0.951 361 T HN 0.766 nan 8.240 nan 0.000 0.526 362 G N 2.233 111.081 108.800 0.080 0.000 2.225 362 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 362 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 362 G C 0.289 175.235 174.900 0.077 0.000 0.988 362 G CA 0.019 45.161 45.100 0.071 0.000 0.625 362 G HN 0.864 nan 8.290 nan 0.000 0.527 363 V N 1.418 121.370 119.914 0.064 0.000 2.546 363 V HA 0.654 4.774 4.120 0.000 0.000 0.284 363 V C 1.117 177.281 176.094 0.117 0.000 1.050 363 V CA 1.471 63.819 62.300 0.081 0.000 0.981 363 V CB 0.809 32.703 31.823 0.119 0.000 0.990 363 V HN 2.344 nan 8.190 nan 0.000 0.474 364 G N 4.457 113.323 108.800 0.110 0.000 2.860 364 G HA2 -0.136 3.824 3.960 0.000 0.000 0.553 364 G HA3 -0.136 3.824 3.960 0.000 0.000 0.553 364 G C -0.612 174.362 174.900 0.123 0.000 1.439 364 G CA -0.449 44.718 45.100 0.112 0.000 0.879 364 G HN 1.332 nan 8.290 nan 0.000 0.545 365 V N 1.236 121.236 119.914 0.144 0.000 2.488 365 V HA 0.331 4.451 4.120 0.000 0.000 0.277 365 V C 0.516 176.660 176.094 0.083 0.000 1.046 365 V CA 0.326 62.703 62.300 0.128 0.000 0.986 365 V CB 1.609 33.536 31.823 0.173 0.000 0.989 365 V HN 0.775 nan 8.190 nan 0.000 0.475 366 D N 4.233 124.654 120.400 0.035 0.000 2.468 366 D HA 0.183 4.823 4.640 0.000 0.000 0.218 366 D C 1.043 177.335 176.300 -0.012 0.000 1.155 366 D CA 0.016 54.001 54.000 -0.026 0.000 0.924 366 D CB 1.139 41.920 40.800 -0.033 0.000 1.029 366 D HN 0.600 nan 8.370 nan 0.000 0.515 367 Q N 1.944 121.739 119.800 -0.007 0.000 2.079 367 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 367 Q C 1.719 177.683 176.000 -0.060 0.000 0.974 367 Q CA 0.736 56.522 55.803 -0.029 0.000 0.840 367 Q CB 0.174 28.887 28.738 -0.041 0.000 0.898 367 Q HN 0.424 nan 8.270 nan 0.000 0.430 368 L N 1.014 122.193 121.223 -0.073 0.000 2.012 368 L HA -0.177 4.163 4.340 0.000 0.000 0.210 368 L C 2.211 179.032 176.870 -0.083 0.000 1.073 368 L CA 2.152 56.925 54.840 -0.112 0.000 0.748 368 L CB -0.899 41.118 42.059 -0.070 0.000 0.891 368 L HN 0.147 nan 8.230 nan 0.000 0.431 369 A N -0.695 122.094 122.820 -0.052 0.000 1.883 369 A HA -0.255 4.065 4.320 0.000 0.000 0.217 369 A C 2.336 179.901 177.584 -0.032 0.000 1.186 369 A CA 2.098 54.112 52.037 -0.038 0.000 0.624 369 A CB -0.558 18.429 19.000 -0.023 0.000 0.822 369 A HN 0.510 nan 8.150 nan 0.000 0.444 370 K N -0.467 119.920 120.400 -0.022 0.000 2.211 370 K HA 0.001 4.321 4.320 0.000 0.000 0.203 370 K C 1.947 178.547 176.600 0.000 0.000 1.050 370 K CA 0.812 57.096 56.287 -0.004 0.000 0.945 370 K CB -0.274 32.229 32.500 0.006 0.000 0.732 370 K HN 0.463 nan 8.250 nan 0.000 0.451 371 L N 1.421 122.626 121.223 -0.030 0.000 1.976 371 L HA -0.188 4.152 4.340 0.000 0.000 0.209 371 L C 2.094 178.924 176.870 -0.065 0.000 1.071 371 L CA 1.797 56.612 54.840 -0.041 0.000 0.746 371 L CB -0.412 41.566 42.059 -0.136 0.000 0.890 371 L HN 0.192 nan 8.230 nan 0.000 0.432 372 I N 0.153 120.667 120.570 -0.094 0.000 2.286 372 I HA -0.302 3.868 4.170 0.000 0.000 0.248 372 I C 2.487 178.573 176.117 -0.053 0.000 1.115 372 I CA 1.265 62.511 61.300 -0.090 0.000 1.392 372 I CB -0.227 37.721 38.000 -0.086 0.000 1.065 372 I HN 0.357 nan 8.210 nan 0.000 0.418 373 E N 1.276 121.460 120.200 -0.028 0.000 2.038 373 E HA -0.236 4.114 4.350 0.000 0.000 0.195 373 E C 2.104 178.716 176.600 0.019 0.000 1.000 373 E CA 2.629 59.025 56.400 -0.007 0.000 0.803 373 E CB -0.253 29.448 29.700 0.003 0.000 0.750 373 E HN 0.542 nan 8.360 nan 0.000 0.448 374 T N -1.097 113.491 114.554 0.056 0.000 2.942 374 T HA 0.006 4.356 4.350 0.000 0.000 0.265 374 T C 2.062 176.827 174.700 0.109 0.000 1.062 374 T CA 0.794 62.975 62.100 0.134 0.000 1.139 374 T CB -0.435 68.582 68.868 0.248 0.000 0.883 374 T HN 0.140 nan 8.240 nan 0.000 0.468 375 L N 0.352 121.545 121.223 -0.051 0.000 2.187 375 L HA -0.101 4.239 4.340 0.000 0.000 0.213 375 L C 2.720 179.604 176.870 0.024 0.000 1.100 375 L CA 1.446 56.180 54.840 -0.177 0.000 0.765 375 L CB -0.361 41.612 42.059 -0.142 0.000 0.904 375 L HN 0.350 nan 8.230 nan 0.000 0.437 376 K N -0.343 120.064 120.400 0.011 0.000 2.108 376 K HA 0.007 4.327 4.320 0.000 0.000 0.204 376 K C 1.666 178.288 176.600 0.037 0.000 1.036 376 K CA 1.165 57.455 56.287 0.004 0.000 0.965 376 K CB -0.077 32.393 32.500 -0.050 0.000 0.804 376 K HN 0.317 nan 8.250 nan 0.000 0.454 377 N N 0.591 119.313 118.700 0.037 0.000 2.409 377 N HA -0.087 4.653 4.740 0.000 0.000 0.179 377 N C -0.038 175.509 175.510 0.062 0.000 1.032 377 N CA 0.395 53.469 53.050 0.040 0.000 0.898 377 N CB 0.165 38.670 38.487 0.030 0.000 0.971 377 N HN -0.000 nan 8.380 nan 0.000 0.441 378 N N -0.561 118.199 118.700 0.100 0.000 2.701 378 N HA 0.150 4.890 4.740 0.000 0.000 0.258 378 N C -2.458 173.182 175.510 0.216 0.000 1.262 378 N CA -1.648 51.477 53.050 0.125 0.000 0.780 378 N CB 1.476 40.026 38.487 0.105 0.000 1.380 378 N HN -0.158 nan 8.380 nan 0.000 0.548 379 P HA 0.067 nan 4.420 nan 0.000 0.232 379 P C 0.611 177.973 177.300 0.103 0.000 1.170 379 P CA 0.431 63.578 63.100 0.078 0.000 0.824 379 P CB 0.678 32.387 31.700 0.014 0.000 0.896 380 K N 0.333 120.765 120.400 0.053 0.000 2.432 380 K HA 0.013 4.333 4.320 0.000 0.000 0.196 380 K C 0.418 177.030 176.600 0.021 0.000 1.038 380 K CA 0.176 56.454 56.287 -0.015 0.000 0.986 380 K CB -0.882 31.609 32.500 -0.015 0.000 0.782 380 K HN 0.183 nan 8.250 nan 0.000 0.485 381 D N 1.194 121.634 120.400 0.066 0.000 2.478 381 D HA -0.076 4.564 4.640 0.000 0.000 0.234 381 D C 0.548 176.706 176.300 -0.237 0.000 1.154 381 D CA 0.470 54.384 54.000 -0.143 0.000 0.874 381 D CB 0.667 41.272 40.800 -0.325 0.000 1.198 381 D HN -0.038 nan 8.370 nan 0.000 0.455 382 R N 2.270 122.668 120.500 -0.169 0.000 2.427 382 R HA 0.187 4.527 4.340 0.000 0.000 0.262 382 R C 0.424 176.654 176.300 -0.117 0.000 0.943 382 R CA -0.038 56.020 56.100 -0.071 0.000 1.081 382 R CB 0.459 30.761 30.300 0.002 0.000 1.166 382 R HN 0.189 nan 8.270 nan 0.000 0.534 383 R N 0.215 120.550 120.500 -0.274 0.000 2.652 383 R HA 0.145 4.485 4.340 0.000 0.000 0.372 383 R C -0.333 175.878 176.300 -0.150 0.000 1.104 383 R CA -0.100 55.897 56.100 -0.173 0.000 1.072 383 R CB 0.234 30.456 30.300 -0.130 0.000 1.367 383 R HN 0.149 nan 8.270 nan 0.000 0.577 384 H N 0.528 119.646 119.070 0.081 0.000 2.983 384 H HA 0.113 4.669 4.556 0.000 0.000 0.222 384 H C -0.074 175.357 175.328 0.172 0.000 1.828 384 H CA -0.118 56.001 56.048 0.118 0.000 1.309 384 H CB -0.484 29.370 29.762 0.155 0.000 1.644 384 H HN 0.031 nan 8.280 nan 0.000 0.561 385 I N 1.456 122.130 120.570 0.174 0.000 2.488 385 I HA 0.124 4.294 4.170 0.000 0.000 0.299 385 I C -0.024 176.160 176.117 0.111 0.000 0.984 385 I CA -0.651 60.729 61.300 0.134 0.000 1.250 385 I CB 1.576 39.606 38.000 0.051 0.000 1.389 385 I HN 0.109 nan 8.210 nan 0.000 0.488 386 L N 5.093 126.387 121.223 0.117 0.000 2.404 386 L HA 0.611 4.951 4.340 0.000 0.000 0.272 386 L C -0.556 176.360 176.870 0.077 0.000 0.980 386 L CA 0.139 55.004 54.840 0.042 0.000 0.836 386 L CB 1.600 43.663 42.059 0.006 0.000 1.238 386 L HN 0.653 nan 8.230 nan 0.000 0.408 387 T N 2.911 117.499 114.554 0.057 0.000 2.887 387 T HA 0.785 5.135 4.350 0.000 0.000 0.288 387 T C 0.265 175.129 174.700 0.273 0.000 1.021 387 T CA 0.230 62.419 62.100 0.148 0.000 1.000 387 T CB 1.761 70.665 68.868 0.060 0.000 1.034 387 T HN 0.734 nan 8.240 nan 0.000 0.467 388 A N 3.229 126.285 122.820 0.394 0.000 2.508 388 A HA 0.288 4.608 4.320 0.000 0.000 0.250 388 A C 0.236 178.041 177.584 0.369 0.000 1.208 388 A CA -0.576 51.710 52.037 0.415 0.000 0.960 388 A CB 0.192 19.466 19.000 0.456 0.000 1.099 388 A HN 0.804 nan 8.150 nan 0.000 0.542 389 W N 2.244 123.658 121.300 0.189 0.000 2.433 389 W HA 0.335 4.995 4.660 0.000 0.000 0.331 389 W C -0.924 175.734 176.519 0.231 0.000 1.110 389 W CA -0.382 57.057 57.345 0.156 0.000 1.450 389 W CB 0.468 30.004 29.460 0.126 0.000 1.348 389 W HN 0.226 nan 8.180 nan 0.000 0.415 390 N N 7.388 126.037 118.700 -0.085 0.000 2.518 390 N HA 0.214 4.954 4.740 0.000 0.000 0.254 390 N C -1.934 173.394 175.510 -0.305 0.000 0.979 390 N CA -1.830 51.180 53.050 -0.066 0.000 0.930 390 N CB 1.948 40.364 38.487 -0.119 0.000 1.152 390 N HN 0.078 nan 8.380 nan 0.000 0.505 391 P HA -0.090 nan 4.420 nan 0.000 0.216 391 P C 0.998 178.198 177.300 -0.167 0.000 1.150 391 P CA 1.278 64.263 63.100 -0.192 0.000 0.843 391 P CB 0.444 32.136 31.700 -0.013 0.000 0.787 392 S N -1.002 114.618 115.700 -0.134 0.000 2.423 392 S HA -0.033 4.437 4.470 0.000 0.000 0.231 392 S C 1.870 176.378 174.600 -0.153 0.000 1.014 392 S CA 1.243 59.371 58.200 -0.121 0.000 0.965 392 S CB -0.605 62.534 63.200 -0.102 0.000 0.785 392 S HN 0.175 nan 8.310 nan 0.000 0.495 393 A N 0.510 123.206 122.820 -0.208 0.000 2.303 393 A HA 0.409 4.730 4.320 0.000 0.000 0.217 393 A C 1.740 179.164 177.584 -0.267 0.000 1.205 393 A CA -0.138 51.761 52.037 -0.230 0.000 0.875 393 A CB -0.332 18.518 19.000 -0.250 0.000 0.910 393 A HN 0.385 nan 8.150 nan 0.000 0.501 394 L N 0.667 121.708 121.223 -0.304 0.000 2.021 394 L HA -0.265 4.075 4.340 0.000 0.000 0.215 394 L C 2.896 179.634 176.870 -0.220 0.000 1.074 394 L CA 1.932 56.577 54.840 -0.325 0.000 0.760 394 L CB -0.610 41.214 42.059 -0.391 0.000 0.889 394 L HN 0.591 nan 8.230 nan 0.000 0.433 395 S N -1.239 114.362 115.700 -0.165 0.000 2.507 395 S HA -0.178 4.292 4.470 0.000 0.000 0.235 395 S C 1.703 176.236 174.600 -0.112 0.000 0.988 395 S CA 0.723 58.854 58.200 -0.115 0.000 0.944 395 S CB -0.229 62.922 63.200 -0.081 0.000 0.762 395 S HN 0.532 nan 8.310 nan 0.000 0.526 396 Q N 0.144 119.851 119.800 -0.155 0.000 2.408 396 Q HA 0.309 4.649 4.340 0.000 0.000 0.205 396 Q C 0.134 175.988 176.000 -0.243 0.000 0.919 396 Q CA 0.152 55.856 55.803 -0.165 0.000 0.932 396 Q CB 0.028 28.646 28.738 -0.199 0.000 1.058 396 Q HN 0.630 nan 8.270 nan 0.000 0.517 397 M N -0.294 119.160 119.600 -0.243 0.000 2.235 397 M HA 0.249 4.729 4.480 0.000 0.000 0.351 397 M C 0.906 177.138 176.300 -0.113 0.000 1.178 397 M CA -0.254 54.901 55.300 -0.242 0.000 1.143 397 M CB 1.076 33.520 32.600 -0.261 0.000 1.530 397 M HN 0.012 nan 8.290 nan 0.000 0.461 398 A N 2.991 125.784 122.820 -0.046 0.000 2.121 398 A HA 0.147 4.467 4.320 0.000 0.000 0.218 398 A C 0.396 178.126 177.584 0.242 0.000 1.154 398 A CA 1.169 53.285 52.037 0.133 0.000 0.679 398 A CB 0.079 19.222 19.000 0.237 0.000 0.795 398 A HN 0.606 nan 8.150 nan 0.000 0.458 399 L N -1.693 119.616 121.223 0.144 0.000 2.592 399 L HA 0.490 4.830 4.340 0.000 0.000 0.258 399 L C -2.956 173.938 176.870 0.041 0.000 0.926 399 L CA -1.764 53.181 54.840 0.176 0.000 0.885 399 L CB 1.953 44.203 42.059 0.319 0.000 1.380 399 L HN -0.172 nan 8.230 nan 0.000 0.415 400 P HA 0.322 nan 4.420 nan 0.000 0.272 400 P C -2.643 174.697 177.300 0.067 0.000 1.230 400 P CA -0.957 62.139 63.100 -0.006 0.000 0.788 400 P CB 0.000 31.768 31.700 0.112 0.000 0.949 401 P HA 0.034 nan 4.420 nan 0.000 0.271 401 P C -0.106 177.408 177.300 0.357 0.000 1.220 401 P CA 0.140 63.245 63.100 0.009 0.000 0.768 401 P CB 0.625 32.331 31.700 0.010 0.000 0.848 402 C N 1.717 121.259 119.300 0.403 0.000 2.568 402 C HA 0.021 4.481 4.460 0.000 0.000 0.284 402 C C 1.291 176.467 174.990 0.310 0.000 1.338 402 C CA 0.463 59.698 59.018 0.362 0.000 1.724 402 C CB -1.653 26.331 27.740 0.406 0.000 2.131 402 C HN 0.703 nan 8.230 nan 0.000 0.513 403 H N -0.125 119.171 119.070 0.376 0.000 3.205 403 H HA 0.400 4.956 4.556 0.000 0.000 0.262 403 H C 0.518 176.064 175.328 0.363 0.000 1.333 403 H CA -0.280 55.912 56.048 0.240 0.000 1.499 403 H CB 0.080 29.945 29.762 0.172 0.000 1.609 403 H HN 0.047 nan 8.280 nan 0.000 0.498 404 V N 3.185 123.278 119.914 0.298 0.000 2.685 404 V HA 0.087 4.207 4.120 0.000 0.000 0.244 404 V C 0.623 176.909 176.094 0.319 0.000 1.054 404 V CA 0.644 63.138 62.300 0.323 0.000 1.076 404 V CB 0.104 32.063 31.823 0.227 0.000 0.725 404 V HN 0.719 nan 8.190 nan 0.000 0.467 405 L N 0.005 121.386 121.223 0.263 0.000 2.505 405 L HA 0.641 4.981 4.340 0.000 0.000 0.259 405 L C -0.931 176.018 176.870 0.130 0.000 0.952 405 L CA -0.168 54.790 54.840 0.197 0.000 0.840 405 L CB 2.294 44.425 42.059 0.120 0.000 1.358 405 L HN 0.153 nan 8.230 nan 0.000 0.409 406 S N 3.006 118.761 115.700 0.091 0.000 2.570 406 S HA 0.718 5.188 4.470 0.000 0.000 0.286 406 S C -1.168 173.329 174.600 -0.171 0.000 1.099 406 S CA -0.680 57.478 58.200 -0.071 0.000 0.913 406 S CB 2.069 65.256 63.200 -0.022 0.000 1.085 406 S HN 0.839 nan 8.310 nan 0.000 0.480 407 Q N 0.818 120.402 119.800 -0.360 0.000 2.451 407 Q HA 0.647 4.987 4.340 0.000 0.000 0.281 407 Q C -2.228 173.521 176.000 -0.418 0.000 1.099 407 Q CA -0.816 54.849 55.803 -0.230 0.000 0.806 407 Q CB 1.761 30.488 28.738 -0.019 0.000 1.419 407 Q HN 0.816 nan 8.270 nan 0.000 0.427 408 Y N 0.999 121.401 120.300 0.171 0.000 2.457 408 Y HA 0.487 5.037 4.550 0.000 0.000 0.343 408 Y C -1.568 174.459 175.900 0.211 0.000 0.994 408 Y CA -0.743 57.447 58.100 0.151 0.000 1.031 408 Y CB 2.132 40.634 38.460 0.070 0.000 1.246 408 Y HN 0.618 nan 8.280 nan 0.000 0.449 409 Y N 2.420 122.815 120.300 0.158 0.000 2.315 409 Y HA 0.616 5.167 4.550 0.000 0.000 0.324 409 Y C -1.581 174.309 175.900 -0.018 0.000 1.062 409 Y CA -1.118 57.035 58.100 0.088 0.000 1.159 409 Y CB 1.167 39.666 38.460 0.066 0.000 1.145 409 Y HN 0.412 nan 8.280 nan 0.000 0.442 410 V N 6.167 125.804 119.914 -0.461 0.000 2.372 410 V HA 0.183 4.303 4.120 0.000 0.000 0.261 410 V C 0.614 176.405 176.094 -0.505 0.000 1.055 410 V CA -0.137 61.857 62.300 -0.510 0.000 0.930 410 V CB 0.486 31.939 31.823 -0.617 0.000 1.031 410 V HN 0.871 nan 8.190 nan 0.000 0.479 411 T N 1.782 116.199 114.554 -0.227 0.000 2.802 411 T HA 0.058 4.408 4.350 0.000 0.000 0.305 411 T C 1.133 175.775 174.700 -0.096 0.000 1.053 411 T CA -0.228 61.842 62.100 -0.049 0.000 1.058 411 T CB 0.424 69.331 68.868 0.065 0.000 0.988 411 T HN 0.498 nan 8.240 nan 0.000 0.539 412 N N 1.195 119.884 118.700 -0.018 0.000 2.364 412 N HA -0.068 4.672 4.740 0.000 0.000 0.183 412 N C 1.050 176.559 175.510 -0.002 0.000 1.022 412 N CA 1.186 54.228 53.050 -0.013 0.000 0.883 412 N CB -0.258 38.242 38.487 0.021 0.000 0.965 412 N HN 0.831 nan 8.380 nan 0.000 0.438 413 D N -1.002 119.403 120.400 0.009 0.000 2.460 413 D HA 0.079 4.719 4.640 0.000 0.000 0.229 413 D C -0.435 175.876 176.300 0.019 0.000 1.170 413 D CA -0.393 53.621 54.000 0.024 0.000 0.827 413 D CB -0.702 40.122 40.800 0.039 0.000 0.973 413 D HN -0.102 nan 8.370 nan 0.000 0.496 414 N N -0.935 117.752 118.700 -0.020 0.000 2.754 414 N HA -0.166 4.574 4.740 0.000 0.000 0.248 414 N C -1.135 174.352 175.510 -0.038 0.000 1.093 414 N CA 0.503 53.539 53.050 -0.023 0.000 0.699 414 N CB -1.791 36.779 38.487 0.138 0.000 1.016 414 N HN 0.413 nan 8.380 nan 0.000 0.552 415 C N -0.203 119.039 119.300 -0.097 0.000 2.399 415 C HA 0.735 5.196 4.460 0.000 0.000 0.348 415 C C 0.278 175.192 174.990 -0.127 0.000 1.183 415 C CA -0.962 58.031 59.018 -0.042 0.000 2.023 415 C CB 1.151 28.901 27.740 0.017 0.000 2.361 415 C HN 0.400 nan 8.230 nan 0.000 0.521 416 L N 2.507 123.716 121.223 -0.024 0.000 2.298 416 L HA 0.503 4.843 4.340 0.000 0.000 0.284 416 L C -0.074 176.858 176.870 0.102 0.000 1.013 416 L CA 0.705 55.547 54.840 0.004 0.000 0.824 416 L CB 1.109 43.214 42.059 0.078 0.000 1.221 416 L HN 0.723 nan 8.230 nan 0.000 0.418 417 S N 3.365 119.153 115.700 0.147 0.000 2.565 417 S HA 0.614 5.084 4.470 0.000 0.000 0.290 417 S C -1.021 173.684 174.600 0.175 0.000 1.150 417 S CA -0.554 57.736 58.200 0.150 0.000 1.058 417 S CB 1.382 64.669 63.200 0.145 0.000 1.032 417 S HN 0.785 nan 8.310 nan 0.000 0.510 418 C N 3.420 122.773 119.300 0.087 0.000 2.441 418 C HA 0.573 5.033 4.460 0.000 0.000 0.318 418 C C -0.653 174.248 174.990 -0.148 0.000 1.222 418 C CA -0.792 58.191 59.018 -0.058 0.000 1.474 418 C CB -0.431 27.355 27.740 0.076 0.000 2.125 418 C HN 0.984 nan 8.230 nan 0.000 0.479 419 N N 3.714 122.277 118.700 -0.229 0.000 2.424 419 N HA 0.619 5.359 4.740 0.000 0.000 0.271 419 N C -1.322 174.070 175.510 -0.197 0.000 0.985 419 N CA -0.531 52.418 53.050 -0.168 0.000 0.921 419 N CB 1.532 40.038 38.487 0.031 0.000 1.149 419 N HN 0.624 nan 8.380 nan 0.000 0.492 420 L N 4.039 125.118 121.223 -0.240 0.000 2.333 420 L HA 0.428 4.768 4.340 0.000 0.000 0.280 420 L C -1.469 175.388 176.870 -0.022 0.000 1.004 420 L CA -0.753 53.952 54.840 -0.226 0.000 0.820 420 L CB 0.676 42.436 42.059 -0.498 0.000 1.247 420 L HN 0.451 nan 8.230 nan 0.000 0.416 421 Y N 3.850 124.146 120.300 -0.007 0.000 2.308 421 Y HA 0.500 5.051 4.550 0.000 0.000 0.329 421 Y C -0.253 175.663 175.900 0.027 0.000 1.111 421 Y CA 0.079 58.213 58.100 0.058 0.000 1.179 421 Y CB 1.092 39.585 38.460 0.056 0.000 1.201 421 Y HN 0.735 nan 8.280 nan 0.000 0.483 422 Q N 6.819 126.351 119.800 -0.447 0.000 2.695 422 Q HA 0.229 4.569 4.340 0.000 0.000 0.246 422 Q C 0.679 176.507 176.000 -0.287 0.000 0.961 422 Q CA -0.659 55.027 55.803 -0.195 0.000 0.708 422 Q CB 0.684 29.372 28.738 -0.083 0.000 1.282 422 Q HN 0.989 nan 8.270 nan 0.000 0.482 423 R N 0.803 121.239 120.500 -0.107 0.000 2.174 423 R HA -0.097 4.243 4.340 0.000 0.000 0.253 423 R C 0.311 176.660 176.300 0.081 0.000 1.165 423 R CA 1.608 57.716 56.100 0.013 0.000 0.984 423 R CB -0.016 30.324 30.300 0.065 0.000 0.873 423 R HN 0.268 nan 8.270 nan 0.000 0.456 424 S N -0.932 114.841 115.700 0.122 0.000 2.619 424 S HA 0.415 4.885 4.470 0.000 0.000 0.280 424 S C -1.616 173.099 174.600 0.193 0.000 1.150 424 S CA -0.808 57.529 58.200 0.228 0.000 0.978 424 S CB 1.930 65.296 63.200 0.277 0.000 1.041 424 S HN 0.381 nan 8.310 nan 0.000 0.485 425 C N 4.879 124.241 119.300 0.103 0.000 2.442 425 C HA 0.560 5.021 4.460 0.000 0.000 0.335 425 C C -0.748 174.000 174.990 -0.404 0.000 1.134 425 C CA -0.650 58.333 59.018 -0.058 0.000 1.344 425 C CB 0.421 28.139 27.740 -0.037 0.000 1.956 425 C HN 0.956 nan 8.230 nan 0.000 0.438 426 D N 5.000 125.300 120.400 -0.167 0.000 2.359 426 D HA 0.107 4.748 4.640 0.000 0.000 0.250 426 D C 1.082 177.398 176.300 0.027 0.000 1.264 426 D CA -0.278 53.687 54.000 -0.059 0.000 0.911 426 D CB 0.762 41.711 40.800 0.249 0.000 1.056 426 D HN 0.494 nan 8.370 nan 0.000 0.499 427 L N 3.906 125.130 121.223 0.002 0.000 2.083 427 L HA 0.025 4.365 4.340 0.000 0.000 0.209 427 L C 2.359 179.382 176.870 0.254 0.000 1.083 427 L CA 1.678 56.595 54.840 0.128 0.000 0.752 427 L CB -1.121 40.956 42.059 0.030 0.000 0.899 427 L HN 0.618 nan 8.230 nan 0.000 0.433 428 G N -2.642 106.298 108.800 0.234 0.000 2.777 428 G HA2 0.043 4.003 3.960 0.000 0.000 0.211 428 G HA3 0.043 4.003 3.960 0.000 0.000 0.211 428 G C 1.415 176.336 174.900 0.036 0.000 1.149 428 G CA 0.191 45.395 45.100 0.174 0.000 0.785 428 G HN 0.273 nan 8.290 nan 0.000 0.536 429 L N -0.730 120.529 121.223 0.059 0.000 2.664 429 L HA 0.443 4.783 4.340 0.000 0.000 0.198 429 L C 2.445 179.283 176.870 -0.052 0.000 1.057 429 L CA 1.557 56.368 54.840 -0.048 0.000 0.871 429 L CB -0.357 41.657 42.059 -0.076 0.000 1.364 429 L HN 0.064 nan 8.230 nan 0.000 0.483 430 G N -1.946 106.850 108.800 -0.007 0.000 2.595 430 G HA2 -0.086 3.875 3.960 0.000 0.000 0.213 430 G HA3 -0.086 3.875 3.960 0.000 0.000 0.213 430 G C 1.564 176.530 174.900 0.110 0.000 1.141 430 G CA 0.825 45.928 45.100 0.004 0.000 0.806 430 G HN 0.308 nan 8.290 nan 0.000 0.530 431 S N 1.404 117.170 115.700 0.110 0.000 2.356 431 S HA -0.049 4.421 4.470 0.000 0.000 0.223 431 S C 0.317 174.921 174.600 0.007 0.000 1.032 431 S CA 1.580 59.842 58.200 0.103 0.000 1.005 431 S CB -0.686 62.642 63.200 0.213 0.000 0.867 431 S HN 0.238 nan 8.310 nan 0.000 0.449 432 P HA -0.075 nan 4.420 nan 0.000 0.215 432 P C 0.939 178.177 177.300 -0.103 0.000 1.157 432 P CA 1.047 64.023 63.100 -0.206 0.000 0.874 432 P CB -0.117 31.494 31.700 -0.147 0.000 0.790 433 F N -0.020 119.848 119.950 -0.136 0.000 2.069 433 F HA -0.200 4.327 4.527 0.000 0.000 0.298 433 F C 2.090 177.846 175.800 -0.073 0.000 1.113 433 F CA 1.810 59.754 58.000 -0.093 0.000 1.214 433 F CB -1.539 37.425 39.000 -0.060 0.000 0.978 433 F HN -0.097 nan 8.300 nan 0.000 0.474 434 N N 0.053 118.842 118.700 0.148 0.000 2.149 434 N HA -0.189 4.551 4.740 0.000 0.000 0.188 434 N C 1.857 177.376 175.510 0.015 0.000 1.019 434 N CA 1.405 54.513 53.050 0.097 0.000 0.857 434 N CB -0.220 38.315 38.487 0.079 0.000 0.997 434 N HN 0.217 nan 8.380 nan 0.000 0.426 435 I N 0.509 120.995 120.570 -0.141 0.000 2.133 435 I HA -0.238 3.932 4.170 0.000 0.000 0.238 435 I C 2.443 178.331 176.117 -0.383 0.000 1.074 435 I CA 0.967 62.059 61.300 -0.347 0.000 1.342 435 I CB -0.498 37.117 38.000 -0.643 0.000 1.053 435 I HN 0.150 nan 8.210 nan 0.000 0.404 436 A N -0.006 122.565 122.820 -0.416 0.000 1.892 436 A HA -0.279 4.041 4.320 0.000 0.000 0.218 436 A C 2.496 180.040 177.584 -0.067 0.000 1.188 436 A CA 2.465 54.274 52.037 -0.380 0.000 0.631 436 A CB -1.049 17.771 19.000 -0.299 0.000 0.822 436 A HN 0.398 nan 8.150 nan 0.000 0.447 437 S N -1.784 113.894 115.700 -0.037 0.000 2.369 437 S HA -0.223 4.247 4.470 0.000 0.000 0.225 437 S C 1.834 176.455 174.600 0.036 0.000 1.043 437 S CA 1.937 60.152 58.200 0.025 0.000 1.074 437 S CB -0.507 62.726 63.200 0.055 0.000 0.962 437 S HN 0.631 nan 8.310 nan 0.000 0.433 438 Y N 1.169 121.468 120.300 -0.002 0.000 2.561 438 Y HA 0.228 4.778 4.550 0.000 0.000 0.291 438 Y C 2.222 178.142 175.900 0.033 0.000 1.141 438 Y CA 0.391 58.515 58.100 0.039 0.000 1.303 438 Y CB -0.322 38.145 38.460 0.012 0.000 1.015 438 Y HN 0.365 nan 8.280 nan 0.000 0.547 439 A N 0.418 123.297 122.820 0.099 0.000 1.841 439 A HA -0.153 4.167 4.320 0.000 0.000 0.214 439 A C 2.152 179.857 177.584 0.203 0.000 1.195 439 A CA 1.628 53.721 52.037 0.092 0.000 0.611 439 A CB -0.891 18.052 19.000 -0.095 0.000 0.835 439 A HN 0.407 nan 8.150 nan 0.000 0.443 440 I N -0.561 120.163 120.570 0.256 0.000 2.163 440 I HA -0.260 3.910 4.170 0.000 0.000 0.243 440 I C 2.459 178.628 176.117 0.088 0.000 1.085 440 I CA 1.531 62.927 61.300 0.161 0.000 1.347 440 I CB -0.391 37.690 38.000 0.136 0.000 1.044 440 I HN 0.416 nan 8.210 nan 0.000 0.408 441 L N 0.469 121.711 121.223 0.033 0.000 2.127 441 L HA -0.209 4.132 4.340 0.000 0.000 0.211 441 L C 2.329 179.199 176.870 0.001 0.000 1.089 441 L CA 2.116 56.935 54.840 -0.035 0.000 0.757 441 L CB -0.882 41.099 42.059 -0.129 0.000 0.899 441 L HN 0.172 nan 8.230 nan 0.000 0.434 442 T N -0.700 113.912 114.554 0.097 0.000 2.896 442 T HA -0.071 4.279 4.350 0.000 0.000 0.263 442 T C 1.872 176.638 174.700 0.111 0.000 1.050 442 T CA 1.585 63.763 62.100 0.129 0.000 1.140 442 T CB -0.127 68.864 68.868 0.205 0.000 0.877 442 T HN 0.321 nan 8.240 nan 0.000 0.457 443 M N 0.548 120.230 119.600 0.138 0.000 2.086 443 M HA -0.027 4.454 4.480 0.000 0.000 0.261 443 M C 2.454 178.903 176.300 0.249 0.000 1.067 443 M CA 1.707 57.133 55.300 0.210 0.000 1.116 443 M CB -0.631 32.082 32.600 0.188 0.000 1.348 443 M HN 0.233 nan 8.290 nan 0.000 0.407 444 M N 0.396 120.044 119.600 0.081 0.000 2.065 444 M HA -0.224 4.256 4.480 0.000 0.000 0.259 444 M C 2.228 178.523 176.300 -0.008 0.000 1.069 444 M CA 1.741 56.919 55.300 -0.203 0.000 1.110 444 M CB -0.708 31.615 32.600 -0.462 0.000 1.328 444 M HN 0.265 nan 8.290 nan 0.000 0.405 445 L N -0.174 121.029 121.223 -0.033 0.000 2.079 445 L HA -0.220 4.120 4.340 0.000 0.000 0.210 445 L C 2.804 179.683 176.870 0.016 0.000 1.081 445 L CA 1.216 56.021 54.840 -0.057 0.000 0.752 445 L CB -0.866 41.088 42.059 -0.174 0.000 0.896 445 L HN 0.346 nan 8.230 nan 0.000 0.433 446 A N -0.911 121.962 122.820 0.089 0.000 1.898 446 A HA -0.239 4.081 4.320 0.000 0.000 0.216 446 A C 2.273 179.914 177.584 0.095 0.000 1.181 446 A CA 1.481 53.612 52.037 0.157 0.000 0.620 446 A CB -0.481 18.637 19.000 0.195 0.000 0.819 446 A HN 0.449 nan 8.150 nan 0.000 0.442 447 Q N -0.105 119.769 119.800 0.123 0.000 2.020 447 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 447 Q C 1.941 177.942 176.000 0.002 0.000 0.982 447 Q CA 2.065 57.928 55.803 0.101 0.000 0.838 447 Q CB -0.208 28.635 28.738 0.175 0.000 0.899 447 Q HN 0.395 nan 8.270 nan 0.000 0.423 448 V N -0.032 119.883 119.914 0.002 0.000 2.867 448 V HA -0.250 3.870 4.120 0.000 0.000 0.260 448 V C 1.723 177.745 176.094 -0.121 0.000 1.099 448 V CA 1.219 63.487 62.300 -0.052 0.000 1.122 448 V CB -0.228 31.582 31.823 -0.021 0.000 0.708 448 V HN 0.489 nan 8.190 nan 0.000 0.490 449 C N 0.037 119.231 119.300 -0.178 0.000 3.104 449 C HA 0.561 5.021 4.460 0.000 0.000 0.284 449 C C 1.653 176.215 174.990 -0.712 0.000 1.326 449 C CA -0.192 58.602 59.018 -0.372 0.000 1.725 449 C CB -0.681 26.872 27.740 -0.312 0.000 2.156 449 C HN 0.740 nan 8.230 nan 0.000 0.638 450 G N 0.788 109.331 108.800 -0.429 0.000 2.256 450 G HA2 -0.245 3.715 3.960 0.000 0.000 0.272 450 G HA3 -0.245 3.715 3.960 0.000 0.000 0.272 450 G C -0.398 174.281 174.900 -0.368 0.000 1.076 450 G CA 0.055 44.937 45.100 -0.365 0.000 0.882 450 G HN 0.640 nan 8.290 nan 0.000 0.497 451 Y N -1.177 119.132 120.300 0.015 0.000 2.634 451 Y HA 0.667 5.218 4.550 0.000 0.000 0.340 451 Y C 0.351 176.274 175.900 0.040 0.000 1.058 451 Y CA -1.518 56.593 58.100 0.019 0.000 1.081 451 Y CB 1.365 39.828 38.460 0.005 0.000 1.295 451 Y HN 0.063 nan 8.280 nan 0.000 0.487 452 E N 1.246 121.586 120.200 0.233 0.000 2.222 452 E HA 0.371 4.721 4.350 0.000 0.000 0.267 452 E C -2.701 173.971 176.600 0.121 0.000 0.963 452 E CA -2.436 54.049 56.400 0.142 0.000 0.837 452 E CB 1.149 30.910 29.700 0.103 0.000 1.183 452 E HN 0.221 nan 8.360 nan 0.000 0.403 453 P HA 0.055 nan 4.420 nan 0.000 0.267 453 P C 0.001 177.335 177.300 0.056 0.000 1.200 453 P CA 0.328 63.474 63.100 0.077 0.000 0.772 453 P CB 0.719 32.450 31.700 0.051 0.000 0.855 454 G N 1.672 110.506 108.800 0.056 0.000 3.410 454 G HA2 0.290 4.251 3.960 0.000 0.000 0.189 454 G HA3 0.290 4.251 3.960 0.000 0.000 0.189 454 G C -0.715 174.196 174.900 0.017 0.000 1.404 454 G CA -0.191 44.934 45.100 0.043 0.000 0.898 454 G HN 0.450 nan 8.290 nan 0.000 0.650 455 E N -1.028 119.185 120.200 0.021 0.000 2.221 455 E HA 0.559 4.909 4.350 0.000 0.000 0.268 455 E C -1.588 175.015 176.600 0.004 0.000 0.933 455 E CA -0.664 55.730 56.400 -0.011 0.000 0.809 455 E CB 2.589 32.276 29.700 -0.021 0.000 1.190 455 E HN 0.201 nan 8.360 nan 0.000 0.406 456 L N 1.867 123.092 121.223 0.004 0.000 2.349 456 L HA 0.670 5.010 4.340 0.000 0.000 0.278 456 L C -1.515 175.352 176.870 -0.006 0.000 0.996 456 L CA -0.378 54.471 54.840 0.015 0.000 0.825 456 L CB 1.307 43.387 42.059 0.036 0.000 1.243 456 L HN 0.557 nan 8.230 nan 0.000 0.412 457 A N 6.410 129.143 122.820 -0.145 0.000 2.330 457 A HA 0.811 5.131 4.320 0.000 0.000 0.313 457 A C -0.942 176.311 177.584 -0.551 0.000 1.124 457 A CA -0.416 51.409 52.037 -0.355 0.000 0.774 457 A CB 0.699 19.413 19.000 -0.475 0.000 1.198 457 A HN 0.675 nan 8.150 nan 0.000 0.465 458 I N 2.291 122.560 120.570 -0.502 0.000 2.389 458 I HA 0.358 4.528 4.170 0.000 0.000 0.288 458 I C -1.254 174.580 176.117 -0.472 0.000 0.999 458 I CA -0.197 60.849 61.300 -0.423 0.000 1.129 458 I CB 1.425 39.343 38.000 -0.138 0.000 1.288 458 I HN 0.595 nan 8.210 nan 0.000 0.444 459 F N 6.813 126.708 119.950 -0.092 0.000 2.388 459 F HA 0.536 5.063 4.527 0.000 0.000 0.358 459 F C 0.216 175.813 175.800 -0.337 0.000 1.122 459 F CA -0.707 57.217 58.000 -0.126 0.000 1.056 459 F CB 1.091 40.099 39.000 0.013 0.000 1.155 459 F HN 0.170 nan 8.300 nan 0.000 0.461 460 I N 2.320 122.806 120.570 -0.140 0.000 2.460 460 I HA 0.408 4.578 4.170 0.000 0.000 0.298 460 I C 0.921 176.813 176.117 -0.376 0.000 0.989 460 I CA -0.345 60.785 61.300 -0.283 0.000 1.173 460 I CB 1.731 39.652 38.000 -0.131 0.000 1.338 460 I HN 0.771 nan 8.210 nan 0.000 0.456 461 G N 3.134 111.691 108.800 -0.406 0.000 2.558 461 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 461 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 461 G C 0.119 175.044 174.900 0.041 0.000 1.567 461 G CA 0.180 45.097 45.100 -0.304 0.000 0.950 461 G HN 0.597 nan 8.290 nan 0.000 0.517 462 D N 1.757 122.344 120.400 0.313 0.000 2.422 462 D HA 0.481 5.121 4.640 0.000 0.000 0.227 462 D C -0.119 176.359 176.300 0.297 0.000 1.190 462 D CA -0.272 53.951 54.000 0.371 0.000 0.905 462 D CB 0.559 41.538 40.800 0.299 0.000 1.034 462 D HN 0.262 nan 8.370 nan 0.000 0.507 463 A N 5.521 128.452 122.820 0.186 0.000 2.252 463 A HA 0.520 4.840 4.320 0.000 0.000 0.309 463 A C -0.182 177.465 177.584 0.105 0.000 1.285 463 A CA -0.542 51.531 52.037 0.059 0.000 0.900 463 A CB 0.396 19.403 19.000 0.011 0.000 1.157 463 A HN 0.739 nan 8.150 nan 0.000 0.536 464 H N 0.442 119.528 119.070 0.028 0.000 2.941 464 H HA 0.747 5.304 4.556 0.000 0.000 0.344 464 H C -1.703 173.643 175.328 0.030 0.000 1.235 464 H CA -1.324 54.719 56.048 -0.008 0.000 1.149 464 H CB 1.427 31.112 29.762 -0.128 0.000 1.885 464 H HN 0.416 nan 8.280 nan 0.000 0.558 465 I N 1.479 122.145 120.570 0.160 0.000 2.499 465 I HA 0.178 4.348 4.170 0.000 0.000 0.288 465 I C -0.951 175.264 176.117 0.164 0.000 1.048 465 I CA -0.770 60.648 61.300 0.198 0.000 1.062 465 I CB 1.778 39.892 38.000 0.190 0.000 1.238 465 I HN 0.418 nan 8.210 nan 0.000 0.426 466 Y N 4.434 124.792 120.300 0.096 0.000 2.346 466 Y HA -0.002 4.548 4.550 0.000 0.000 0.330 466 Y C 1.764 177.656 175.900 -0.013 0.000 1.178 466 Y CA -0.046 58.010 58.100 -0.073 0.000 1.331 466 Y CB 0.795 39.023 38.460 -0.386 0.000 1.253 466 Y HN 0.617 nan 8.280 nan 0.000 0.529 467 E N 0.713 121.026 120.200 0.189 0.000 2.209 467 E HA -0.279 4.071 4.350 0.000 0.000 0.196 467 E C 0.704 177.409 176.600 0.175 0.000 0.993 467 E CA 1.587 58.147 56.400 0.266 0.000 0.819 467 E CB -0.324 29.555 29.700 0.298 0.000 0.745 467 E HN 0.768 nan 8.360 nan 0.000 0.477 468 N N 0.334 119.086 118.700 0.087 0.000 2.515 468 N HA -0.100 4.640 4.740 0.000 0.000 0.191 468 N C 0.469 176.105 175.510 0.210 0.000 1.182 468 N CA 0.655 53.763 53.050 0.097 0.000 0.879 468 N CB -0.526 37.994 38.487 0.054 0.000 0.984 468 N HN 0.476 nan 8.380 nan 0.000 0.453 469 H N -1.275 117.884 119.070 0.148 0.000 2.755 469 H HA 0.244 4.800 4.556 0.000 0.000 0.273 469 H C 0.866 176.250 175.328 0.092 0.000 1.055 469 H CA -0.626 55.491 56.048 0.115 0.000 1.191 469 H CB 0.659 30.508 29.762 0.145 0.000 1.536 469 H HN -0.030 nan 8.280 nan 0.000 0.529 470 L N 1.170 122.516 121.223 0.204 0.000 1.990 470 L HA -0.203 4.137 4.340 0.000 0.000 0.213 470 L C 2.856 179.768 176.870 0.069 0.000 1.072 470 L CA 2.456 57.361 54.840 0.110 0.000 0.755 470 L CB -1.182 40.925 42.059 0.081 0.000 0.889 470 L HN 0.428 nan 8.230 nan 0.000 0.432 471 T N -4.067 110.529 114.554 0.071 0.000 2.867 471 T HA -0.190 4.160 4.350 0.000 0.000 0.268 471 T C 1.781 176.507 174.700 0.042 0.000 1.057 471 T CA 1.202 63.329 62.100 0.045 0.000 1.136 471 T CB -0.173 68.721 68.868 0.043 0.000 0.874 471 T HN 0.284 nan 8.240 nan 0.000 0.466 472 Q N 1.022 120.858 119.800 0.061 0.000 2.049 472 Q HA 0.280 4.620 4.340 0.000 0.000 0.198 472 Q C 2.365 178.382 176.000 0.029 0.000 0.971 472 Q CA 1.090 56.917 55.803 0.039 0.000 0.833 472 Q CB -0.559 28.198 28.738 0.032 0.000 0.896 472 Q HN 0.444 nan 8.270 nan 0.000 0.434 473 L N 0.201 121.454 121.223 0.050 0.000 2.362 473 L HA -0.153 4.188 4.340 0.000 0.000 0.219 473 L C 2.015 178.888 176.870 0.005 0.000 1.134 473 L CA 0.850 55.712 54.840 0.037 0.000 0.807 473 L CB -0.135 41.960 42.059 0.061 0.000 0.927 473 L HN 0.136 nan 8.230 nan 0.000 0.447 474 K N 0.213 120.616 120.400 0.005 0.000 2.137 474 K HA -0.168 4.152 4.320 0.000 0.000 0.202 474 K C 1.961 178.550 176.600 -0.019 0.000 1.052 474 K CA 0.775 57.055 56.287 -0.012 0.000 0.961 474 K CB 0.137 32.633 32.500 -0.008 0.000 0.741 474 K HN 0.094 nan 8.250 nan 0.000 0.452 475 E N 0.928 121.122 120.200 -0.011 0.000 2.038 475 E HA -0.274 4.076 4.350 0.000 0.000 0.195 475 E C 1.974 178.542 176.600 -0.052 0.000 1.000 475 E CA 1.844 58.231 56.400 -0.021 0.000 0.803 475 E CB -0.239 29.458 29.700 -0.005 0.000 0.750 475 E HN 0.329 nan 8.360 nan 0.000 0.448 476 Q N -0.263 119.510 119.800 -0.045 0.000 2.112 476 Q HA -0.167 4.174 4.340 0.000 0.000 0.206 476 Q C 2.296 178.232 176.000 -0.106 0.000 0.987 476 Q CA 1.793 57.552 55.803 -0.074 0.000 0.858 476 Q CB -0.219 28.513 28.738 -0.009 0.000 0.905 476 Q HN 0.432 nan 8.270 nan 0.000 0.420 477 L N 0.406 121.586 121.223 -0.072 0.000 2.362 477 L HA -0.131 4.209 4.340 0.000 0.000 0.219 477 L C 2.411 179.229 176.870 -0.088 0.000 1.134 477 L CA 1.068 55.860 54.840 -0.080 0.000 0.807 477 L CB -0.237 41.786 42.059 -0.061 0.000 0.927 477 L HN 0.314 nan 8.230 nan 0.000 0.447 478 S N -0.825 114.822 115.700 -0.089 0.000 2.496 478 S HA 0.020 4.491 4.470 0.000 0.000 0.224 478 S C 0.965 175.496 174.600 -0.116 0.000 0.996 478 S CA -0.315 57.840 58.200 -0.074 0.000 0.927 478 S CB -0.067 63.107 63.200 -0.045 0.000 0.774 478 S HN 0.314 nan 8.310 nan 0.000 0.524 479 R N 1.889 122.247 120.500 -0.238 0.000 2.308 479 R HA 0.380 4.720 4.340 0.000 0.000 0.305 479 R C -0.798 175.292 176.300 -0.350 0.000 1.053 479 R CA -0.177 55.648 56.100 -0.458 0.000 0.957 479 R CB 0.245 29.909 30.300 -1.060 0.000 1.022 479 R HN 0.052 nan 8.270 nan 0.000 0.461 480 T N 5.795 120.253 114.554 -0.158 0.000 2.761 480 T HA 0.178 4.528 4.350 0.000 0.000 0.296 480 T C -1.876 172.819 174.700 -0.008 0.000 0.934 480 T CA -1.203 60.877 62.100 -0.033 0.000 1.091 480 T CB 0.828 69.746 68.868 0.083 0.000 0.896 480 T HN 0.430 nan 8.240 nan 0.000 0.515 481 P HA 0.050 nan 4.420 nan 0.000 0.266 481 P C -0.213 177.095 177.300 0.014 0.000 1.186 481 P CA 0.007 63.005 63.100 -0.171 0.000 0.767 481 P CB 0.953 32.276 31.700 -0.627 0.000 0.820 482 R N 2.488 123.033 120.500 0.075 0.000 2.923 482 R HA 0.553 4.893 4.340 0.000 0.000 0.252 482 R C -2.297 173.993 176.300 -0.017 0.000 1.130 482 R CA -2.362 53.770 56.100 0.052 0.000 1.043 482 R CB 0.378 30.719 30.300 0.068 0.000 1.205 482 R HN 0.294 nan 8.270 nan 0.000 0.495 483 P HA -0.023 nan 4.420 nan 0.000 0.268 483 P C -0.720 176.549 177.300 -0.052 0.000 1.204 483 P CA 0.211 63.163 63.100 -0.247 0.000 0.768 483 P CB 0.283 31.875 31.700 -0.178 0.000 0.842 484 F N 4.908 124.811 119.950 -0.079 0.000 2.563 484 F HA 0.102 4.629 4.527 0.000 0.000 0.363 484 F C -1.086 174.725 175.800 0.017 0.000 1.123 484 F CA -1.543 56.468 58.000 0.019 0.000 1.307 484 F CB -0.741 38.248 39.000 -0.019 0.000 1.115 484 F HN 0.321 nan 8.300 nan 0.000 0.592 485 P HA 0.102 nan 4.420 nan 0.000 0.318 485 P C -1.134 176.225 177.300 0.099 0.000 1.309 485 P CA -0.273 62.926 63.100 0.165 0.000 0.736 485 P CB 0.900 32.706 31.700 0.177 0.000 1.440 486 Q N -0.899 118.909 119.800 0.013 0.000 2.394 486 Q HA 0.601 4.941 4.340 0.000 0.000 0.273 486 Q C -0.940 174.952 176.000 -0.180 0.000 1.089 486 Q CA -0.776 54.998 55.803 -0.048 0.000 0.812 486 Q CB 2.428 31.133 28.738 -0.054 0.000 1.353 486 Q HN 0.409 nan 8.270 nan 0.000 0.438 487 L N 1.604 122.641 121.223 -0.310 0.000 2.381 487 L HA 0.561 4.901 4.340 0.000 0.000 0.274 487 L C -1.392 175.146 176.870 -0.553 0.000 0.988 487 L CA -0.474 54.030 54.840 -0.560 0.000 0.824 487 L CB 1.061 42.462 42.059 -1.096 0.000 1.263 487 L HN 0.298 nan 8.230 nan 0.000 0.410 488 K N 4.378 124.476 120.400 -0.505 0.000 2.426 488 K HA 0.491 4.811 4.320 0.000 0.000 0.251 488 K C -1.301 175.045 176.600 -0.424 0.000 0.941 488 K CA -0.501 55.510 56.287 -0.461 0.000 0.808 488 K CB 2.049 34.411 32.500 -0.230 0.000 1.265 488 K HN 0.277 nan 8.250 nan 0.000 0.432 489 F N 1.613 121.526 119.950 -0.062 0.000 2.394 489 F HA 0.308 4.835 4.527 0.000 0.000 0.340 489 F C 1.596 177.384 175.800 -0.020 0.000 1.105 489 F CA -0.637 57.364 58.000 0.002 0.000 1.124 489 F CB 0.917 40.010 39.000 0.155 0.000 1.145 489 F HN 0.380 nan 8.300 nan 0.000 0.505 490 K N 1.948 122.435 120.400 0.144 0.000 2.432 490 K HA 0.058 4.378 4.320 0.000 0.000 0.196 490 K C 0.038 176.663 176.600 0.041 0.000 1.038 490 K CA 0.469 56.781 56.287 0.041 0.000 0.986 490 K CB 0.178 32.664 32.500 -0.023 0.000 0.782 490 K HN 0.609 nan 8.250 nan 0.000 0.485 491 R N -0.078 120.464 120.500 0.071 0.000 2.710 491 R HA 0.302 4.642 4.340 0.000 0.000 0.270 491 R C -1.457 174.832 176.300 -0.017 0.000 1.021 491 R CA -1.120 54.981 56.100 0.003 0.000 0.889 491 R CB 0.925 31.195 30.300 -0.050 0.000 1.243 491 R HN -0.233 nan 8.270 nan 0.000 0.464 492 K N 2.428 122.795 120.400 -0.055 0.000 2.257 492 K HA 0.197 4.517 4.320 0.000 0.000 0.270 492 K C 0.059 176.545 176.600 -0.189 0.000 1.098 492 K CA -0.659 55.575 56.287 -0.087 0.000 0.943 492 K CB 0.970 33.443 32.500 -0.045 0.000 1.316 492 K HN 0.549 nan 8.250 nan 0.000 0.447 493 V N 1.658 121.352 119.914 -0.366 0.000 3.051 493 V HA 0.132 4.253 4.120 0.000 0.000 0.306 493 V C 1.023 176.939 176.094 -0.296 0.000 1.083 493 V CA 0.091 62.130 62.300 -0.435 0.000 1.104 493 V CB 1.370 32.680 31.823 -0.855 0.000 1.027 493 V HN 0.940 nan 8.190 nan 0.000 0.483 494 E N 1.877 121.942 120.200 -0.224 0.000 2.276 494 E HA 0.114 4.464 4.350 0.000 0.000 0.193 494 E C -0.080 176.436 176.600 -0.141 0.000 0.983 494 E CA 0.097 56.406 56.400 -0.151 0.000 0.861 494 E CB 0.091 29.725 29.700 -0.111 0.000 0.817 494 E HN 0.723 nan 8.360 nan 0.000 0.485 495 N N 0.721 119.319 118.700 -0.169 0.000 2.354 495 N HA 0.237 4.977 4.740 0.000 0.000 0.287 495 N C -0.067 175.364 175.510 -0.133 0.000 1.016 495 N CA -0.419 52.561 53.050 -0.118 0.000 0.871 495 N CB 2.007 40.446 38.487 -0.079 0.000 1.299 495 N HN 0.006 nan 8.380 nan 0.000 0.482 496 I N 1.507 122.058 120.570 -0.031 0.000 2.530 496 I HA -0.213 3.957 4.170 0.000 0.000 0.257 496 I C 1.548 177.772 176.117 0.178 0.000 1.179 496 I CA 1.387 62.763 61.300 0.126 0.000 1.440 496 I CB 0.283 38.348 38.000 0.108 0.000 1.087 496 I HN 0.616 nan 8.210 nan 0.000 0.440 497 E N -0.625 119.615 120.200 0.068 0.000 2.502 497 E HA -0.126 4.224 4.350 0.000 0.000 0.194 497 E C 0.495 177.130 176.600 0.059 0.000 1.062 497 E CA 0.363 56.809 56.400 0.077 0.000 0.867 497 E CB -0.170 29.560 29.700 0.049 0.000 0.888 497 E HN 0.514 nan 8.360 nan 0.000 0.510 498 D N 0.496 120.887 120.400 -0.015 0.000 2.339 498 D HA 0.101 4.741 4.640 0.000 0.000 0.217 498 D C -0.079 176.194 176.300 -0.045 0.000 1.050 498 D CA -0.051 53.912 54.000 -0.061 0.000 0.856 498 D CB -0.186 40.525 40.800 -0.149 0.000 0.922 498 D HN 0.079 nan 8.370 nan 0.000 0.518 499 F N 1.698 121.664 119.950 0.027 0.000 2.595 499 F HA 0.030 4.557 4.527 0.000 0.000 0.359 499 F C 1.377 177.354 175.800 0.295 0.000 1.147 499 F CA 0.352 58.418 58.000 0.111 0.000 1.341 499 F CB 0.622 39.694 39.000 0.121 0.000 1.104 499 F HN -0.443 nan 8.300 nan 0.000 0.603 500 K N 2.519 123.246 120.400 0.546 0.000 2.444 500 K HA 0.014 4.334 4.320 0.000 0.000 0.252 500 K C 0.488 177.228 176.600 0.234 0.000 0.993 500 K CA -0.724 55.847 56.287 0.475 0.000 0.847 500 K CB 1.193 33.824 32.500 0.218 0.000 1.340 500 K HN 0.860 nan 8.250 nan 0.000 0.446 501 W N 1.882 123.074 121.300 -0.181 0.000 2.338 501 W HA -0.235 4.425 4.660 0.000 0.000 0.304 501 W C 0.826 177.129 176.519 -0.360 0.000 1.212 501 W CA 1.711 58.668 57.345 -0.646 0.000 1.264 501 W CB 0.433 29.721 29.460 -0.287 0.000 1.142 501 W HN 0.692 nan 8.180 nan 0.000 0.512 502 E N 0.769 120.842 120.200 -0.213 0.000 2.171 502 E HA -0.233 4.117 4.350 0.000 0.000 0.197 502 E C 1.248 177.685 176.600 -0.272 0.000 0.997 502 E CA 1.782 58.003 56.400 -0.298 0.000 0.810 502 E CB -0.751 28.880 29.700 -0.115 0.000 0.738 502 E HN 0.239 nan 8.360 nan 0.000 0.467 503 D N -0.377 119.940 120.400 -0.139 0.000 2.378 503 D HA -0.035 4.605 4.640 0.000 0.000 0.227 503 D C -0.041 176.246 176.300 -0.023 0.000 1.012 503 D CA 0.421 54.412 54.000 -0.014 0.000 0.905 503 D CB 0.124 41.018 40.800 0.157 0.000 0.895 503 D HN 0.132 nan 8.370 nan 0.000 0.532 504 I N 1.375 121.760 120.570 -0.309 0.000 2.321 504 I HA 0.171 4.341 4.170 0.000 0.000 0.291 504 I C 0.452 176.259 176.117 -0.517 0.000 0.998 504 I CA -0.462 60.597 61.300 -0.401 0.000 1.227 504 I CB 1.161 38.817 38.000 -0.573 0.000 1.368 504 I HN -0.242 nan 8.210 nan 0.000 0.466 505 E N 6.586 126.559 120.200 -0.378 0.000 2.073 505 E HA 0.292 4.643 4.350 0.000 0.000 0.269 505 E C -0.817 175.582 176.600 -0.336 0.000 0.917 505 E CA -0.507 55.695 56.400 -0.329 0.000 0.757 505 E CB 2.353 31.915 29.700 -0.231 0.000 1.111 505 E HN 0.417 nan 8.360 nan 0.000 0.410 506 L N 6.575 127.610 121.223 -0.312 0.000 2.287 506 L HA 0.426 4.766 4.340 0.000 0.000 0.280 506 L C -0.772 175.996 176.870 -0.170 0.000 1.055 506 L CA -0.430 54.258 54.840 -0.254 0.000 0.863 506 L CB 0.198 42.131 42.059 -0.209 0.000 1.245 506 L HN 0.470 nan 8.230 nan 0.000 0.432 507 I N 4.235 124.716 120.570 -0.149 0.000 2.321 507 I HA 0.379 4.549 4.170 0.000 0.000 0.291 507 I C 1.175 177.242 176.117 -0.083 0.000 0.998 507 I CA -0.265 60.972 61.300 -0.105 0.000 1.227 507 I CB 1.450 39.402 38.000 -0.080 0.000 1.368 507 I HN 0.789 nan 8.210 nan 0.000 0.466 508 G N 4.449 113.156 108.800 -0.155 0.000 2.149 508 G HA2 -0.328 3.632 3.960 0.000 0.000 0.235 508 G HA3 -0.328 3.632 3.960 0.000 0.000 0.235 508 G C -0.137 174.557 174.900 -0.342 0.000 1.018 508 G CA -0.370 44.592 45.100 -0.229 0.000 0.728 508 G HN 0.707 nan 8.290 nan 0.000 0.508 509 Y N 0.697 120.679 120.300 -0.531 0.000 2.504 509 Y HA 0.539 5.089 4.550 0.000 0.000 0.351 509 Y C -0.189 175.403 175.900 -0.513 0.000 0.988 509 Y CA -1.135 56.761 58.100 -0.339 0.000 1.239 509 Y CB 0.391 38.749 38.460 -0.170 0.000 1.128 509 Y HN 0.176 nan 8.280 nan 0.000 0.525 510 Y N 7.769 127.933 120.300 -0.227 0.000 2.837 510 Y HA 0.320 4.870 4.550 0.000 0.000 0.356 510 Y C -2.322 173.356 175.900 -0.371 0.000 1.035 510 Y CA -2.843 55.091 58.100 -0.277 0.000 1.165 510 Y CB 0.134 38.504 38.460 -0.149 0.000 1.147 510 Y HN 0.512 nan 8.280 nan 0.000 0.628 511 P HA 0.225 nan 4.420 nan 0.000 0.281 511 P C -0.776 176.440 177.300 -0.140 0.000 1.281 511 P CA -0.398 62.529 63.100 -0.288 0.000 0.811 511 P CB 1.615 32.999 31.700 -0.526 0.000 1.154 512 Y N -0.944 119.303 120.300 -0.087 0.000 2.295 512 Y HA 0.303 4.854 4.550 0.000 0.000 0.331 512 Y C -1.405 174.474 175.900 -0.034 0.000 1.311 512 Y CA -1.850 56.224 58.100 -0.042 0.000 1.430 512 Y CB -1.225 37.221 38.460 -0.022 0.000 1.339 512 Y HN 0.287 nan 8.280 nan 0.000 0.552 513 P HA -0.044 nan 4.420 nan 0.000 0.269 513 P C -0.448 176.902 177.300 0.084 0.000 1.205 513 P CA 0.068 63.220 63.100 0.087 0.000 0.780 513 P CB 0.203 31.951 31.700 0.079 0.000 0.858 514 T N -0.648 113.944 114.554 0.065 0.000 2.860 514 T HA 0.420 4.770 4.350 0.000 0.000 0.299 514 T C 0.202 174.930 174.700 0.046 0.000 1.045 514 T CA -0.405 61.732 62.100 0.061 0.000 1.071 514 T CB 0.043 68.947 68.868 0.059 0.000 0.985 514 T HN 0.158 nan 8.240 nan 0.000 0.537 515 I N 1.625 122.216 120.570 0.034 0.000 2.411 515 I HA 0.288 4.459 4.170 0.000 0.000 0.284 515 I C 0.357 176.471 176.117 -0.005 0.000 1.012 515 I CA -1.099 60.210 61.300 0.015 0.000 1.119 515 I CB 1.630 39.633 38.000 0.006 0.000 1.261 515 I HN 0.544 nan 8.210 nan 0.000 0.448 516 K N 8.191 128.592 120.400 0.000 0.000 2.436 516 K HA 0.316 4.636 4.320 0.000 0.000 0.282 516 K C -0.970 175.613 176.600 -0.029 0.000 1.044 516 K CA 0.517 56.799 56.287 -0.008 0.000 1.028 516 K CB 0.420 32.923 32.500 0.006 0.000 0.919 516 K HN 0.650 nan 8.250 nan 0.000 0.474 517 M N 4.150 123.711 119.600 -0.066 0.000 2.149 517 M HA 0.152 4.632 4.480 0.000 0.000 0.273 517 M C -1.048 175.233 176.300 -0.032 0.000 0.972 517 M CA -0.790 54.441 55.300 -0.115 0.000 0.984 517 M CB 1.862 34.198 32.600 -0.439 0.000 1.699 517 M HN 0.353 nan 8.290 nan 0.000 0.462 518 D N 4.042 124.491 120.400 0.082 0.000 2.425 518 D HA 0.155 4.795 4.640 0.000 0.000 0.247 518 D C -0.200 176.135 176.300 0.059 0.000 1.147 518 D CA 0.347 54.375 54.000 0.048 0.000 0.879 518 D CB 1.172 41.989 40.800 0.029 0.000 1.179 518 D HN 0.579 nan 8.370 nan 0.000 0.456 519 M N 1.328 120.885 119.600 -0.072 0.000 2.255 519 M HA 0.356 4.836 4.480 0.000 0.000 0.336 519 M C -0.704 175.453 176.300 -0.238 0.000 1.135 519 M CA -0.453 54.741 55.300 -0.176 0.000 1.145 519 M CB 0.981 33.452 32.600 -0.214 0.000 1.473 519 M HN 0.345 nan 8.290 nan 0.000 0.462 520 A N 4.761 127.350 122.820 -0.385 0.000 2.253 520 A HA 0.562 4.882 4.320 0.000 0.000 0.316 520 A C -0.384 177.077 177.584 -0.204 0.000 1.327 520 A CA -0.738 51.113 52.037 -0.310 0.000 0.917 520 A CB 0.153 18.882 19.000 -0.451 0.000 1.162 520 A HN 0.711 nan 8.150 nan 0.000 0.535 521 V N 0.000 119.822 119.914 -0.153 0.000 2.409 521 V HA 0.000 4.120 4.120 0.000 0.000 0.244 521 V CA 0.000 62.195 62.300 -0.174 0.000 1.235 521 V CB 0.000 31.727 31.823 -0.160 0.000 1.184 521 V HN 0.000 nan 8.190 nan 0.000 0.556