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 3c2u_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIQNPVLKG FNPDPSIVRA GDDYYIATST FEWFPGVQIH HSKDLVHWHL DATA SEQUENCE VAHPLSTTEF LDMKGNPDSG GIWAPDLSYA DGKFWLIYTD VKVVDGMWKD DATA SEQUENCE CHNYLTTAED IKGPWSKPIL LNGAGFDASL FHDPSGKKYL VNMYWDQRVY DATA SEQUENCE HHNFYGIALQ EYSVAEEKLI GKPEIIYKGT DIAYTEGPHL YYINDMYYLM DATA SEQUENCE TAEGGTTYQH SETIARSKTI HGPYEIQPDY PLLSAWKEVH NPLQKCGHAS DATA SEQUENCE LVETQNGQWY LAHLTGRPLP APAGFPSRER EQHAFCPLGR ETAIQKIEWQ DATA SEQUENCE DGWPVVVGGQ QGSLEVEAPD LPQQEWAPTY EERDDFDKDT LNINFQTLRI DATA SEQUENCE PFSEHLGSLT ARPGFLRLYG RESLQSKFTQ AHIARRWQSF NFDAGTSVEF DATA SEQUENCE SPNSFQQMAG LTCYYNTENW SSIHVTWNEE KGRIIDLVTA DNGTFSMPLA DATA SEQUENCE GAEIPIPDEV KTVHFKVSVR GRIYQYAYSF DGETFHTLPI ELPSWKLSDD DATA SEQUENCE YVRGGGFFTG AFVGINAIDI TGTALPADFD YFTYKEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 N N 2.118 120.800 118.700 -0.029 0.000 2.408 2 N HA 0.507 5.246 4.740 -0.002 0.000 0.260 2 N C -0.760 174.720 175.510 -0.050 0.000 1.242 2 N CA -0.130 52.906 53.050 -0.024 0.000 0.959 2 N CB 0.733 39.226 38.487 0.010 0.000 1.201 2 N HN 0.593 nan 8.380 nan 0.000 0.511 3 I N 1.589 122.142 120.570 -0.028 0.000 2.683 3 I HA -0.088 4.081 4.170 -0.002 0.000 0.286 3 I C 0.425 176.548 176.117 0.009 0.000 1.175 3 I CA 0.493 61.784 61.300 -0.016 0.000 1.429 3 I CB 0.253 38.268 38.000 0.025 0.000 1.371 3 I HN 0.049 nan 8.210 nan 0.000 0.569 4 Q N 6.308 126.110 119.800 0.004 0.000 2.363 4 Q HA 0.380 4.719 4.340 -0.002 0.000 0.265 4 Q C -0.952 175.061 176.000 0.023 0.000 1.032 4 Q CA -0.515 55.300 55.803 0.020 0.000 0.746 4 Q CB 1.503 30.251 28.738 0.017 0.000 1.237 4 Q HN 0.594 nan 8.270 nan 0.000 0.475 5 N N 2.887 121.606 118.700 0.031 0.000 2.503 5 N HA 0.312 5.051 4.740 -0.002 0.000 0.267 5 N C -2.400 173.129 175.510 0.032 0.000 1.214 5 N CA -1.168 51.891 53.050 0.015 0.000 0.959 5 N CB 0.584 39.087 38.487 0.028 0.000 1.142 5 N HN 0.146 nan 8.380 nan 0.000 0.455 6 P HA -0.014 nan 4.420 nan 0.000 0.275 6 P C 0.747 177.994 177.300 -0.088 0.000 1.227 6 P CA -0.397 62.667 63.100 -0.060 0.000 0.781 6 P CB 0.854 32.518 31.700 -0.059 0.000 0.906 7 V N 1.055 120.870 119.914 -0.166 0.000 2.719 7 V HA 0.044 4.163 4.120 -0.002 0.000 0.252 7 V C 0.585 176.496 176.094 -0.305 0.000 1.065 7 V CA 1.111 63.295 62.300 -0.194 0.000 1.086 7 V CB -0.980 30.675 31.823 -0.280 0.000 0.700 7 V HN 0.251 nan 8.190 nan 0.000 0.467 8 L N 1.734 122.723 121.223 -0.391 0.000 2.318 8 L HA 0.534 4.873 4.340 -0.002 0.000 0.277 8 L C -0.086 176.636 176.870 -0.246 0.000 1.008 8 L CA -0.357 54.228 54.840 -0.424 0.000 0.846 8 L CB 1.235 42.900 42.059 -0.657 0.000 1.220 8 L HN 0.072 nan 8.230 nan 0.000 0.423 9 K N 1.735 122.037 120.400 -0.163 0.000 2.098 9 K HA 0.671 4.989 4.320 -0.002 0.000 0.257 9 K C 0.730 177.260 176.600 -0.116 0.000 0.999 9 K CA 0.076 56.299 56.287 -0.107 0.000 0.924 9 K CB 1.413 33.874 32.500 -0.065 0.000 1.028 9 K HN 0.724 nan 8.250 nan 0.000 0.466 10 G N 1.523 110.269 108.800 -0.091 0.000 2.692 10 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.248 10 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.248 10 G C -0.512 174.375 174.900 -0.021 0.000 1.340 10 G CA -0.141 44.915 45.100 -0.073 0.000 0.896 10 G HN 0.602 nan 8.290 nan 0.000 0.570 11 F N 2.560 122.399 119.950 -0.185 0.000 2.495 11 F HA 0.409 4.935 4.527 -0.002 0.000 0.370 11 F C 0.576 176.337 175.800 -0.065 0.000 1.117 11 F CA -0.258 57.675 58.000 -0.113 0.000 1.060 11 F CB -0.376 38.533 39.000 -0.152 0.000 1.065 11 F HN 0.361 nan 8.300 nan 0.000 0.571 12 N N 7.069 125.671 118.700 -0.163 0.000 2.805 12 N HA 0.183 4.922 4.740 -0.002 0.000 0.216 12 N C -3.038 172.401 175.510 -0.119 0.000 1.447 12 N CA -0.633 52.262 53.050 -0.258 0.000 0.785 12 N CB 1.505 39.851 38.487 -0.234 0.000 1.458 12 N HN 0.273 nan 8.380 nan 0.000 0.547 13 P HA 0.360 nan 4.420 nan 0.000 0.284 13 P C -0.623 176.669 177.300 -0.014 0.000 1.292 13 P CA -0.001 63.124 63.100 0.042 0.000 0.800 13 P CB 0.774 32.575 31.700 0.168 0.000 1.188 14 D N -2.115 118.261 120.400 -0.040 0.000 2.737 14 D HA -0.113 4.526 4.640 -0.002 0.000 0.238 14 D C -2.042 174.286 176.300 0.047 0.000 1.157 14 D CA 0.478 54.382 54.000 -0.160 0.000 0.694 14 D CB -1.564 39.014 40.800 -0.371 0.000 1.021 14 D HN 0.334 nan 8.370 nan 0.000 0.420 15 P HA 0.078 nan 4.420 nan 0.000 0.271 15 P C -0.244 177.170 177.300 0.191 0.000 1.220 15 P CA -0.010 63.142 63.100 0.085 0.000 0.768 15 P CB 1.440 33.143 31.700 0.005 0.000 0.848 16 S N 4.303 120.103 115.700 0.166 0.000 2.532 16 S HA 0.413 4.882 4.470 -0.002 0.000 0.318 16 S C -0.260 174.456 174.600 0.192 0.000 1.083 16 S CA -0.872 57.442 58.200 0.190 0.000 1.131 16 S CB -0.500 62.825 63.200 0.210 0.000 0.973 16 S HN 0.422 nan 8.310 nan 0.000 0.468 17 I N 5.393 126.088 120.570 0.208 0.000 2.440 17 I HA 0.712 4.881 4.170 -0.002 0.000 0.294 17 I C -0.714 175.598 176.117 0.325 0.000 0.995 17 I CA -0.389 61.075 61.300 0.274 0.000 1.306 17 I CB 1.400 39.560 38.000 0.266 0.000 1.407 17 I HN 0.457 nan 8.210 nan 0.000 0.501 18 V N 7.644 127.795 119.914 0.394 0.000 2.888 18 V HA 0.522 4.641 4.120 -0.002 0.000 0.309 18 V C -0.990 175.306 176.094 0.336 0.000 1.114 18 V CA -0.687 61.841 62.300 0.379 0.000 0.940 18 V CB 2.199 34.280 31.823 0.430 0.000 1.021 18 V HN 0.844 nan 8.190 nan 0.000 0.426 19 R N 4.365 124.963 120.500 0.163 0.000 2.346 19 R HA 0.825 5.164 4.340 -0.002 0.000 0.311 19 R C -0.640 175.612 176.300 -0.080 0.000 0.983 19 R CA 0.006 56.015 56.100 -0.151 0.000 0.880 19 R CB 1.647 31.748 30.300 -0.331 0.000 1.100 19 R HN 0.924 nan 8.270 nan 0.000 0.453 20 A N 3.846 126.566 122.820 -0.167 0.000 2.483 20 A HA 0.573 4.891 4.320 -0.002 0.000 0.308 20 A C 0.530 177.927 177.584 -0.311 0.000 1.291 20 A CA 0.060 51.854 52.037 -0.405 0.000 0.774 20 A CB 0.761 19.307 19.000 -0.758 0.000 1.134 20 A HN 1.084 nan 8.150 nan 0.000 0.471 21 G N 2.131 110.790 108.800 -0.235 0.000 2.565 21 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.295 21 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.295 21 G C 0.447 175.236 174.900 -0.185 0.000 1.165 21 G CA 0.744 45.750 45.100 -0.158 0.000 0.977 21 G HN 0.579 nan 8.290 nan 0.000 0.546 22 D N 2.275 122.601 120.400 -0.124 0.000 2.339 22 D HA 0.199 4.837 4.640 -0.002 0.000 0.217 22 D C 0.219 176.450 176.300 -0.115 0.000 1.050 22 D CA 0.521 54.465 54.000 -0.093 0.000 0.856 22 D CB 0.082 40.877 40.800 -0.008 0.000 0.922 22 D HN 0.399 nan 8.370 nan 0.000 0.518 23 D N 0.141 120.441 120.400 -0.166 0.000 2.163 23 D HA 0.204 4.842 4.640 -0.002 0.000 0.248 23 D C -0.366 175.707 176.300 -0.379 0.000 1.035 23 D CA -0.288 53.638 54.000 -0.122 0.000 0.872 23 D CB 1.325 42.161 40.800 0.061 0.000 1.183 23 D HN -0.035 nan 8.370 nan 0.000 0.445 24 Y N 0.788 120.915 120.300 -0.288 0.000 2.429 24 Y HA 0.419 4.968 4.550 -0.002 0.000 0.342 24 Y C -0.465 175.287 175.900 -0.247 0.000 1.004 24 Y CA -0.771 57.247 58.100 -0.137 0.000 1.075 24 Y CB 1.329 39.748 38.460 -0.068 0.000 1.214 24 Y HN 0.241 nan 8.280 nan 0.000 0.455 25 Y N 2.128 122.716 120.300 0.481 0.000 2.512 25 Y HA 0.675 5.224 4.550 -0.002 0.000 0.348 25 Y C -0.716 175.419 175.900 0.393 0.000 0.990 25 Y CA -1.186 57.174 58.100 0.434 0.000 1.033 25 Y CB 1.912 40.526 38.460 0.257 0.000 1.259 25 Y HN 0.342 nan 8.280 nan 0.000 0.461 26 I N 2.407 123.239 120.570 0.437 0.000 2.436 26 I HA 0.652 4.820 4.170 -0.002 0.000 0.289 26 I C -0.592 175.609 176.117 0.140 0.000 1.010 26 I CA -0.944 60.462 61.300 0.176 0.000 1.098 26 I CB 1.725 39.643 38.000 -0.137 0.000 1.266 26 I HN 0.725 nan 8.210 nan 0.000 0.434 27 A N 4.517 127.401 122.820 0.107 0.000 2.290 27 A HA 0.798 5.116 4.320 -0.002 0.000 0.310 27 A C 0.024 177.610 177.584 0.003 0.000 1.202 27 A CA -0.348 51.708 52.037 0.030 0.000 0.837 27 A CB 0.652 19.674 19.000 0.037 0.000 1.139 27 A HN 0.718 nan 8.150 nan 0.000 0.509 28 T N -0.393 114.128 114.554 -0.054 0.000 2.924 28 T HA 0.680 5.029 4.350 -0.002 0.000 0.291 28 T C 0.108 174.737 174.700 -0.119 0.000 1.045 28 T CA -0.237 61.812 62.100 -0.084 0.000 1.015 28 T CB 1.204 69.994 68.868 -0.130 0.000 1.103 28 T HN 1.015 nan 8.240 nan 0.000 0.496 29 S N 0.767 116.404 115.700 -0.104 0.000 2.564 29 S HA 0.403 4.872 4.470 -0.002 0.000 0.278 29 S C 1.033 175.590 174.600 -0.072 0.000 1.333 29 S CA -0.136 57.975 58.200 -0.148 0.000 1.048 29 S CB 0.614 63.675 63.200 -0.231 0.000 0.900 29 S HN 1.067 nan 8.310 nan 0.000 0.505 30 T N -1.680 112.857 114.554 -0.027 0.000 3.004 30 T HA 0.342 4.691 4.350 -0.002 0.000 0.266 30 T C 0.477 175.573 174.700 0.661 0.000 0.986 30 T CA -0.311 61.984 62.100 0.324 0.000 0.902 30 T CB -0.838 68.122 68.868 0.153 0.000 1.118 30 T HN 0.554 nan 8.240 nan 0.000 0.522 31 F N 2.649 122.850 119.950 0.418 0.000 2.512 31 F HA -0.343 4.183 4.527 -0.002 0.000 0.290 31 F C 1.825 177.780 175.800 0.258 0.000 1.459 31 F CA 1.852 60.080 58.000 0.381 0.000 1.366 31 F CB -1.103 38.125 39.000 0.380 0.000 3.242 31 F HN 0.310 nan 8.300 nan 0.000 0.190 32 E N 0.593 120.988 120.200 0.325 0.000 2.502 32 E HA -0.041 4.308 4.350 -0.002 0.000 0.194 32 E C -0.041 176.510 176.600 -0.082 0.000 1.062 32 E CA 0.583 56.997 56.400 0.023 0.000 0.867 32 E CB -0.359 29.236 29.700 -0.174 0.000 0.888 32 E HN 0.501 nan 8.360 nan 0.000 0.510 33 W N 0.981 122.375 121.300 0.157 0.000 2.272 33 W HA 0.411 5.070 4.660 -0.002 0.000 0.318 33 W C -0.269 176.314 176.519 0.106 0.000 1.255 33 W CA -0.699 56.703 57.345 0.095 0.000 1.200 33 W CB 0.499 30.055 29.460 0.160 0.000 1.170 33 W HN -0.112 nan 8.180 nan 0.000 0.549 34 F N 5.861 125.912 119.950 0.168 0.000 2.520 34 F HA 0.519 5.045 4.527 -0.002 0.000 0.322 34 F C -1.929 173.854 175.800 -0.029 0.000 1.103 34 F CA -2.932 55.088 58.000 0.033 0.000 0.926 34 F CB 1.560 40.556 39.000 -0.006 0.000 1.154 34 F HN 0.062 nan 8.300 nan 0.000 0.453 35 P HA 0.242 nan 4.420 nan 0.000 0.274 35 P C -0.609 176.303 177.300 -0.647 0.000 1.237 35 P CA -0.170 62.254 63.100 -1.125 0.000 0.793 35 P CB 1.024 32.291 31.700 -0.721 0.000 0.977 36 G N -0.119 108.271 108.800 -0.683 0.000 2.425 36 G HA2 0.476 4.435 3.960 -0.002 0.000 0.302 36 G HA3 0.476 4.435 3.960 -0.002 0.000 0.302 36 G C -0.632 174.073 174.900 -0.324 0.000 1.159 36 G CA -0.801 44.081 45.100 -0.365 0.000 0.865 36 G HN 0.427 nan 8.290 nan 0.000 0.515 37 V N 0.496 120.277 119.914 -0.222 0.000 3.559 37 V HA -0.190 3.929 4.120 -0.002 0.000 0.476 37 V C 0.220 176.163 176.094 -0.252 0.000 0.682 37 V CA 0.258 62.414 62.300 -0.239 0.000 1.988 37 V CB -1.458 30.166 31.823 -0.332 0.000 2.423 37 V HN 0.936 nan 8.190 nan 0.000 0.500 38 Q N 4.323 123.988 119.800 -0.225 0.000 2.314 38 Q HA 0.611 4.950 4.340 -0.002 0.000 0.258 38 Q C -0.121 175.667 176.000 -0.353 0.000 0.954 38 Q CA -0.045 55.500 55.803 -0.429 0.000 0.890 38 Q CB 1.926 30.497 28.738 -0.279 0.000 1.210 38 Q HN 0.752 nan 8.270 nan 0.000 0.410 39 I N 2.662 122.948 120.570 -0.473 0.000 2.447 39 I HA 0.265 4.434 4.170 -0.002 0.000 0.287 39 I C -0.729 175.241 176.117 -0.245 0.000 1.023 39 I CA -0.670 60.490 61.300 -0.232 0.000 1.083 39 I CB 1.324 39.201 38.000 -0.205 0.000 1.245 39 I HN 0.569 nan 8.210 nan 0.000 0.434 40 H N 3.790 122.866 119.070 0.009 0.000 2.533 40 H HA 0.499 5.054 4.556 -0.002 0.000 0.343 40 H C -0.738 174.806 175.328 0.361 0.000 1.160 40 H CA -0.436 55.686 56.048 0.123 0.000 1.218 40 H CB 1.610 31.462 29.762 0.151 0.000 1.566 40 H HN 0.495 nan 8.280 nan 0.000 0.522 41 H N 0.601 119.810 119.070 0.231 0.000 2.747 41 H HA 0.622 5.177 4.556 -0.002 0.000 0.371 41 H C -1.189 173.993 175.328 -0.243 0.000 1.161 41 H CA -0.573 55.421 56.048 -0.089 0.000 1.167 41 H CB 2.051 31.586 29.762 -0.378 0.000 1.732 41 H HN 0.570 nan 8.280 nan 0.000 0.544 42 S N 2.035 117.022 115.700 -1.188 0.000 2.565 42 S HA 0.283 4.752 4.470 -0.002 0.000 0.269 42 S C -0.457 173.730 174.600 -0.688 0.000 1.153 42 S CA -0.745 56.807 58.200 -1.078 0.000 0.835 42 S CB 1.657 63.629 63.200 -2.047 0.000 1.122 42 S HN 0.805 nan 8.310 nan 0.000 0.462 43 K N 0.571 120.830 120.400 -0.235 0.000 2.374 43 K HA 0.193 4.511 4.320 -0.002 0.000 0.202 43 K C -0.436 176.094 176.600 -0.116 0.000 1.040 43 K CA 0.344 56.604 56.287 -0.045 0.000 1.085 43 K CB 0.375 32.911 32.500 0.060 0.000 0.873 43 K HN 0.663 nan 8.250 nan 0.000 0.539 44 D N -0.781 119.424 120.400 -0.325 0.000 2.497 44 D HA 0.048 4.687 4.640 -0.002 0.000 0.256 44 D C 0.736 176.753 176.300 -0.471 0.000 1.273 44 D CA -0.306 53.496 54.000 -0.330 0.000 0.812 44 D CB -0.132 40.556 40.800 -0.186 0.000 1.190 44 D HN 0.032 nan 8.370 nan 0.000 0.524 45 L N -0.783 120.055 121.223 -0.642 0.000 5.174 45 L HA -0.290 4.049 4.340 -0.002 0.000 0.420 45 L C 1.056 177.870 176.870 -0.093 0.000 0.973 45 L CA 0.921 55.531 54.840 -0.384 0.000 1.381 45 L CB -1.682 40.104 42.059 -0.454 0.000 1.819 45 L HN 0.123 nan 8.230 nan 0.000 0.645 46 V N -1.732 118.007 119.914 -0.290 0.000 2.581 46 V HA 0.044 4.162 4.120 -0.002 0.000 0.240 46 V C 0.833 176.722 176.094 -0.343 0.000 1.054 46 V CA 1.236 63.358 62.300 -0.297 0.000 1.076 46 V CB -0.034 31.502 31.823 -0.479 0.000 0.748 46 V HN 0.380 nan 8.190 nan 0.000 0.474 47 H N -1.758 117.201 119.070 -0.184 0.000 2.476 47 H HA 0.472 5.027 4.556 -0.002 0.000 0.328 47 H C -1.373 173.915 175.328 -0.066 0.000 1.073 47 H CA -0.448 55.573 56.048 -0.044 0.000 1.229 47 H CB 0.624 30.289 29.762 -0.162 0.000 1.432 47 H HN 0.268 nan 8.280 nan 0.000 0.477 48 W N 1.856 123.384 121.300 0.380 0.000 2.844 48 W HA 0.391 5.050 4.660 -0.002 0.000 0.340 48 W C -0.416 176.282 176.519 0.297 0.000 1.093 48 W CA -0.716 56.780 57.345 0.251 0.000 1.212 48 W CB 1.224 30.725 29.460 0.070 0.000 1.422 48 W HN 0.735 nan 8.180 nan 0.000 0.515 49 H N -0.043 119.097 119.070 0.117 0.000 2.930 49 H HA 0.672 5.226 4.556 -0.002 0.000 0.371 49 H C -1.502 173.869 175.328 0.072 0.000 1.169 49 H CA -1.545 54.545 56.048 0.069 0.000 1.157 49 H CB 1.721 31.391 29.762 -0.154 0.000 1.789 49 H HN 0.382 nan 8.280 nan 0.000 0.547 50 L N 3.877 125.085 121.223 -0.024 0.000 2.361 50 L HA 0.125 4.464 4.340 -0.002 0.000 0.278 50 L C 0.517 177.136 176.870 -0.418 0.000 1.113 50 L CA 0.216 54.787 54.840 -0.447 0.000 0.849 50 L CB 0.975 42.792 42.059 -0.404 0.000 1.155 50 L HN 0.802 nan 8.230 nan 0.000 0.452 51 V N 2.040 121.675 119.914 -0.466 0.000 3.480 51 V HA 0.820 4.939 4.120 -0.002 0.000 0.263 51 V C 0.388 176.304 176.094 -0.297 0.000 1.442 51 V CA 0.489 62.554 62.300 -0.391 0.000 1.053 51 V CB -0.238 31.316 31.823 -0.449 0.000 0.846 51 V HN 0.937 nan 8.190 nan 0.000 0.440 52 A N -0.237 122.352 122.820 -0.386 0.000 2.608 52 A HA 0.856 5.174 4.320 -0.002 0.000 0.292 52 A C -1.656 175.572 177.584 -0.594 0.000 1.066 52 A CA -0.512 51.329 52.037 -0.326 0.000 0.676 52 A CB 1.101 19.964 19.000 -0.228 0.000 1.277 52 A HN 0.593 nan 8.150 nan 0.000 0.413 53 H N 1.079 119.984 119.070 -0.275 0.000 3.036 53 H HA 0.378 4.933 4.556 -0.002 0.000 0.295 53 H C -2.370 172.661 175.328 -0.495 0.000 1.124 53 H CA -1.267 54.559 56.048 -0.371 0.000 1.507 53 H CB 1.412 30.971 29.762 -0.340 0.000 1.591 53 H HN 0.380 nan 8.280 nan 0.000 0.510 54 P HA -0.111 nan 4.420 nan 0.000 0.220 54 P C -0.045 176.581 177.300 -1.124 0.000 1.148 54 P CA 1.050 63.515 63.100 -1.058 0.000 0.803 54 P CB 0.501 31.085 31.700 -1.861 0.000 0.782 55 L N -0.067 120.607 121.223 -0.915 0.000 2.397 55 L HA 0.200 4.538 4.340 -0.002 0.000 0.263 55 L C 0.963 177.442 176.870 -0.650 0.000 1.136 55 L CA -0.034 54.287 54.840 -0.864 0.000 1.019 55 L CB -0.028 41.562 42.059 -0.783 0.000 1.352 55 L HN -0.001 nan 8.230 nan 0.000 0.420 56 S N -1.283 114.170 115.700 -0.411 0.000 2.559 56 S HA 0.135 4.604 4.470 -0.002 0.000 0.226 56 S C 0.660 175.442 174.600 0.304 0.000 1.000 56 S CA 0.024 58.138 58.200 -0.144 0.000 0.948 56 S CB 0.289 63.434 63.200 -0.091 0.000 0.870 56 S HN 0.593 nan 8.310 nan 0.000 0.497 57 T N -1.712 113.134 114.554 0.487 0.000 2.841 57 T HA 0.475 4.824 4.350 -0.002 0.000 0.296 57 T C 0.911 175.845 174.700 0.389 0.000 1.166 57 T CA 0.096 62.460 62.100 0.441 0.000 1.007 57 T CB 1.094 70.139 68.868 0.296 0.000 1.253 57 T HN 0.094 nan 8.240 nan 0.000 0.511 58 T N -2.048 112.612 114.554 0.177 0.000 3.007 58 T HA -0.004 4.345 4.350 -0.002 0.000 0.270 58 T C 1.380 176.102 174.700 0.037 0.000 1.107 58 T CA 1.310 63.461 62.100 0.084 0.000 1.118 58 T CB -0.489 68.367 68.868 -0.019 0.000 0.889 58 T HN 0.768 nan 8.240 nan 0.000 0.506 59 E N -0.045 120.148 120.200 -0.011 0.000 2.150 59 E HA -0.026 4.323 4.350 -0.002 0.000 0.193 59 E C 1.295 177.773 176.600 -0.203 0.000 0.985 59 E CA 0.832 57.145 56.400 -0.146 0.000 0.814 59 E CB -0.183 29.366 29.700 -0.252 0.000 0.752 59 E HN 0.701 nan 8.360 nan 0.000 0.466 60 F N -0.193 119.759 119.950 0.003 0.000 2.270 60 F HA 0.100 4.625 4.527 -0.002 0.000 0.295 60 F C 0.583 176.348 175.800 -0.058 0.000 1.087 60 F CA 0.136 58.114 58.000 -0.038 0.000 1.365 60 F CB 0.516 39.438 39.000 -0.129 0.000 1.056 60 F HN 0.007 nan 8.300 nan 0.000 0.506 61 L N 0.408 121.746 121.223 0.191 0.000 2.661 61 L HA 0.341 4.680 4.340 -0.002 0.000 0.263 61 L C -1.811 175.170 176.870 0.184 0.000 0.956 61 L CA -0.492 54.445 54.840 0.162 0.000 0.918 61 L CB 1.214 43.350 42.059 0.129 0.000 1.280 61 L HN -0.167 nan 8.230 nan 0.000 0.416 62 D N 5.415 125.866 120.400 0.085 0.000 2.464 62 D HA 0.423 5.062 4.640 -0.002 0.000 0.243 62 D C 0.067 176.380 176.300 0.020 0.000 1.104 62 D CA -0.131 53.887 54.000 0.030 0.000 0.883 62 D CB 0.887 41.688 40.800 0.002 0.000 1.050 62 D HN 0.650 nan 8.370 nan 0.000 0.524 63 M N 1.776 121.376 119.600 0.001 0.000 2.347 63 M HA 0.141 4.620 4.480 -0.002 0.000 0.302 63 M C 0.705 176.938 176.300 -0.112 0.000 1.051 63 M CA -0.435 54.852 55.300 -0.021 0.000 0.988 63 M CB 0.507 33.127 32.600 0.033 0.000 1.475 63 M HN 0.080 nan 8.290 nan 0.000 0.530 64 K N 1.465 121.788 120.400 -0.129 0.000 2.466 64 K HA 0.101 4.420 4.320 -0.002 0.000 0.278 64 K C 1.102 177.513 176.600 -0.314 0.000 1.048 64 K CA 1.317 57.486 56.287 -0.195 0.000 1.088 64 K CB 0.166 32.629 32.500 -0.061 0.000 0.884 64 K HN 0.485 nan 8.250 nan 0.000 0.478 65 G N 2.716 111.051 108.800 -0.776 0.000 2.225 65 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.254 65 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.254 65 G C -0.047 174.633 174.900 -0.366 0.000 0.988 65 G CA 0.095 44.673 45.100 -0.869 0.000 0.625 65 G HN 0.682 nan 8.290 nan 0.000 0.527 66 N N 2.530 121.090 118.700 -0.235 0.000 2.395 66 N HA 0.393 5.131 4.740 -0.002 0.000 0.246 66 N C -1.800 173.659 175.510 -0.085 0.000 1.246 66 N CA -0.609 52.377 53.050 -0.106 0.000 0.879 66 N CB 0.675 39.134 38.487 -0.046 0.000 1.098 66 N HN 0.264 nan 8.380 nan 0.000 0.444 67 P HA 0.029 nan 4.420 nan 0.000 0.270 67 P C -0.756 176.571 177.300 0.045 0.000 1.223 67 P CA -0.120 62.993 63.100 0.021 0.000 0.785 67 P CB 0.500 32.234 31.700 0.057 0.000 0.923 68 D N 0.714 121.139 120.400 0.042 0.000 2.493 68 D HA -0.010 4.629 4.640 -0.002 0.000 0.240 68 D C 0.789 177.151 176.300 0.104 0.000 1.142 68 D CA 0.910 54.938 54.000 0.047 0.000 0.872 68 D CB -0.209 40.618 40.800 0.044 0.000 1.173 68 D HN 0.293 nan 8.370 nan 0.000 0.467 69 S N -0.062 115.725 115.700 0.145 0.000 3.382 69 S HA -0.140 4.329 4.470 -0.002 0.000 0.293 69 S C 0.880 175.901 174.600 0.701 0.000 1.262 69 S CA 0.774 59.138 58.200 0.273 0.000 0.969 69 S CB -1.059 62.093 63.200 -0.080 0.000 1.136 69 S HN 0.759 nan 8.310 nan 0.000 0.635 70 G N 0.026 109.123 108.800 0.495 0.000 2.630 70 G HA2 0.685 4.644 3.960 -0.002 0.000 0.223 70 G HA3 0.685 4.644 3.960 -0.002 0.000 0.223 70 G C 0.923 176.077 174.900 0.424 0.000 1.434 70 G CA 0.345 45.711 45.100 0.444 0.000 1.057 70 G HN 1.523 nan 8.290 nan 0.000 0.570 71 G N -0.786 108.113 108.800 0.165 0.000 2.550 71 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.277 71 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.277 71 G C 0.116 175.096 174.900 0.133 0.000 1.190 71 G CA 0.101 45.286 45.100 0.143 0.000 0.971 71 G HN 0.829 nan 8.290 nan 0.000 0.559 72 I N 1.339 121.954 120.570 0.074 0.000 2.406 72 I HA 0.245 4.413 4.170 -0.002 0.000 0.293 72 I C 0.583 176.529 176.117 -0.285 0.000 1.101 72 I CA -0.406 60.879 61.300 -0.026 0.000 1.334 72 I CB -0.581 37.381 38.000 -0.064 0.000 1.421 72 I HN 0.408 nan 8.210 nan 0.000 0.513 73 W N 4.565 125.604 121.300 -0.435 0.000 1.940 73 W HA 0.503 5.161 4.660 -0.002 0.000 0.516 73 W C 0.660 177.006 176.519 -0.287 0.000 2.058 73 W CA -0.870 56.176 57.345 -0.498 0.000 2.332 73 W CB -0.206 29.122 29.460 -0.219 0.000 1.870 73 W HN 0.487 nan 8.180 nan 0.000 0.766 74 A N 3.947 126.803 122.820 0.059 0.000 2.566 74 A HA 0.239 4.558 4.320 -0.002 0.000 0.245 74 A C -1.994 175.680 177.584 0.149 0.000 1.056 74 A CA -0.476 51.578 52.037 0.029 0.000 0.757 74 A CB -1.206 17.810 19.000 0.028 0.000 0.979 74 A HN 0.201 nan 8.150 nan 0.000 0.508 75 P HA 0.479 nan 4.420 nan 0.000 0.283 75 P C -1.272 176.169 177.300 0.235 0.000 1.271 75 P CA -0.405 62.794 63.100 0.164 0.000 0.841 75 P CB 1.523 33.266 31.700 0.072 0.000 1.122 76 D N 0.241 120.791 120.400 0.251 0.000 2.620 76 D HA 0.448 5.087 4.640 -0.002 0.000 0.252 76 D C -1.633 174.833 176.300 0.276 0.000 1.207 76 D CA -0.433 53.739 54.000 0.286 0.000 0.884 76 D CB 0.666 41.656 40.800 0.316 0.000 1.262 76 D HN 0.056 nan 8.370 nan 0.000 0.552 77 L N 3.807 125.197 121.223 0.278 0.000 2.325 77 L HA 0.733 5.071 4.340 -0.002 0.000 0.281 77 L C -0.862 176.247 176.870 0.399 0.000 1.004 77 L CA -0.126 54.918 54.840 0.340 0.000 0.823 77 L CB 1.350 43.581 42.059 0.286 0.000 1.236 77 L HN 0.520 nan 8.230 nan 0.000 0.415 78 S N 3.469 119.465 115.700 0.493 0.000 2.667 78 S HA 0.715 5.184 4.470 -0.002 0.000 0.292 78 S C -1.309 173.602 174.600 0.517 0.000 1.126 78 S CA -0.690 57.788 58.200 0.463 0.000 0.881 78 S CB 1.645 65.116 63.200 0.451 0.000 1.132 78 S HN 0.548 nan 8.310 nan 0.000 0.492 79 Y N 0.075 120.461 120.300 0.143 0.000 2.354 79 Y HA 0.687 5.235 4.550 -0.002 0.000 0.330 79 Y C -0.768 175.008 175.900 -0.206 0.000 1.011 79 Y CA -0.013 58.064 58.100 -0.039 0.000 1.099 79 Y CB 1.405 39.747 38.460 -0.197 0.000 1.179 79 Y HN 1.318 nan 8.280 nan 0.000 0.442 80 A N 3.741 126.156 122.820 -0.674 0.000 2.599 80 A HA 0.523 4.841 4.320 -0.002 0.000 0.294 80 A C -0.946 176.472 177.584 -0.277 0.000 1.055 80 A CA -0.335 51.373 52.037 -0.548 0.000 0.683 80 A CB 0.753 19.173 19.000 -0.966 0.000 1.278 80 A HN 0.763 nan 8.150 nan 0.000 0.412 81 D N 0.464 120.743 120.400 -0.202 0.000 2.772 81 D HA -0.168 4.470 4.640 -0.002 0.000 0.233 81 D C 1.094 177.295 176.300 -0.165 0.000 1.143 81 D CA 2.947 56.902 54.000 -0.075 0.000 0.700 81 D CB -1.428 39.438 40.800 0.110 0.000 1.076 81 D HN 2.365 nan 8.370 nan 0.000 0.430 82 G N -0.112 108.485 108.800 -0.339 0.000 2.148 82 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.254 82 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.254 82 G C 0.195 174.860 174.900 -0.392 0.000 0.981 82 G CA 1.080 46.013 45.100 -0.279 0.000 0.670 82 G HN 0.830 nan 8.290 nan 0.000 0.528 83 K N -1.205 118.777 120.400 -0.696 0.000 2.536 83 K HA 0.723 5.042 4.320 -0.002 0.000 0.269 83 K C -0.776 175.445 176.600 -0.632 0.000 0.965 83 K CA -1.387 54.552 56.287 -0.579 0.000 0.860 83 K CB 1.177 33.368 32.500 -0.516 0.000 1.423 83 K HN -0.020 nan 8.250 nan 0.000 0.438 84 F N 0.706 120.572 119.950 -0.141 0.000 2.399 84 F HA 0.342 4.868 4.527 -0.002 0.000 0.342 84 F C -0.457 175.359 175.800 0.027 0.000 1.106 84 F CA 0.073 58.143 58.000 0.117 0.000 1.196 84 F CB 0.663 39.732 39.000 0.114 0.000 1.163 84 F HN 0.363 nan 8.300 nan 0.000 0.547 85 W N 4.920 126.459 121.300 0.399 0.000 2.538 85 W HA 0.582 5.241 4.660 -0.002 0.000 0.322 85 W C -1.433 175.328 176.519 0.403 0.000 1.028 85 W CA -0.820 56.748 57.345 0.372 0.000 1.228 85 W CB 1.240 30.881 29.460 0.301 0.000 1.356 85 W HN 0.141 nan 8.180 nan 0.000 0.452 86 L N 5.741 127.308 121.223 0.573 0.000 2.319 86 L HA 0.607 4.946 4.340 -0.002 0.000 0.281 86 L C -0.953 176.131 176.870 0.357 0.000 1.005 86 L CA -0.784 54.277 54.840 0.369 0.000 0.828 86 L CB 0.454 42.563 42.059 0.084 0.000 1.227 86 L HN 0.215 nan 8.230 nan 0.000 0.415 87 I N 6.392 127.144 120.570 0.303 0.000 2.353 87 I HA 0.339 4.508 4.170 -0.002 0.000 0.293 87 I C -0.364 175.930 176.117 0.295 0.000 0.992 87 I CA -0.383 61.060 61.300 0.238 0.000 1.268 87 I CB 0.657 38.762 38.000 0.175 0.000 1.387 87 I HN 0.706 nan 8.210 nan 0.000 0.478 88 Y N 2.637 123.027 120.300 0.150 0.000 2.581 88 Y HA 0.791 5.340 4.550 -0.002 0.000 0.345 88 Y C -0.808 175.213 175.900 0.201 0.000 1.036 88 Y CA -1.063 57.117 58.100 0.132 0.000 1.042 88 Y CB 1.580 40.072 38.460 0.054 0.000 1.289 88 Y HN 0.394 nan 8.280 nan 0.000 0.471 89 T N 2.268 117.018 114.554 0.325 0.000 2.881 89 T HA 0.225 4.574 4.350 -0.002 0.000 0.291 89 T C -1.845 172.975 174.700 0.200 0.000 0.990 89 T CA -0.563 61.658 62.100 0.202 0.000 0.976 89 T CB 1.158 70.115 68.868 0.149 0.000 0.970 89 T HN 0.679 nan 8.240 nan 0.000 0.438 90 D N 3.096 123.630 120.400 0.223 0.000 2.396 90 D HA 0.361 5.000 4.640 -0.002 0.000 0.225 90 D C -0.467 175.808 176.300 -0.043 0.000 1.121 90 D CA -0.397 53.692 54.000 0.148 0.000 0.853 90 D CB 0.775 41.742 40.800 0.278 0.000 1.043 90 D HN 0.181 nan 8.370 nan 0.000 0.500 91 V N 5.947 125.714 119.914 -0.245 0.000 2.383 91 V HA 0.222 4.341 4.120 -0.002 0.000 0.275 91 V C 1.213 177.161 176.094 -0.243 0.000 1.036 91 V CA -0.485 61.531 62.300 -0.474 0.000 0.889 91 V CB 1.512 32.615 31.823 -1.201 0.000 0.985 91 V HN 0.438 nan 8.190 nan 0.000 0.459 92 K N 2.981 123.258 120.400 -0.205 0.000 2.348 92 K HA 0.292 4.610 4.320 -0.002 0.000 0.194 92 K C -0.070 176.472 176.600 -0.096 0.000 1.052 92 K CA 0.527 56.752 56.287 -0.103 0.000 1.004 92 K CB 1.040 33.504 32.500 -0.060 0.000 0.873 92 K HN 0.454 nan 8.250 nan 0.000 0.523 93 V N 1.843 121.665 119.914 -0.153 0.000 2.577 93 V HA 0.173 4.292 4.120 -0.002 0.000 0.303 93 V C 0.386 176.426 176.094 -0.090 0.000 1.042 93 V CA -0.698 61.550 62.300 -0.087 0.000 0.872 93 V CB 2.069 33.842 31.823 -0.084 0.000 0.998 93 V HN -0.013 nan 8.190 nan 0.000 0.423 94 V N -0.110 119.828 119.914 0.040 0.000 3.346 94 V HA 0.498 4.617 4.120 -0.002 0.000 0.309 94 V C -0.128 176.094 176.094 0.214 0.000 1.457 94 V CA 0.231 62.634 62.300 0.172 0.000 1.069 94 V CB 0.224 32.232 31.823 0.307 0.000 0.944 94 V HN 0.858 nan 8.190 nan 0.000 0.449 95 D N -1.408 119.089 120.400 0.161 0.000 2.615 95 D HA 0.657 5.296 4.640 -0.002 0.000 0.267 95 D C 0.344 176.755 176.300 0.185 0.000 1.236 95 D CA 0.214 54.330 54.000 0.193 0.000 0.839 95 D CB 1.261 42.159 40.800 0.163 0.000 1.380 95 D HN 1.026 nan 8.370 nan 0.000 0.433 96 G N 0.077 108.999 108.800 0.204 0.000 2.568 96 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.222 96 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.222 96 G C 0.945 175.986 174.900 0.236 0.000 1.321 96 G CA 0.703 45.917 45.100 0.190 0.000 0.893 96 G HN 1.084 nan 8.290 nan 0.000 0.569 97 M N -2.141 117.559 119.600 0.167 0.000 2.447 97 M HA 0.356 4.834 4.480 -0.002 0.000 0.264 97 M C 0.784 177.209 176.300 0.209 0.000 1.095 97 M CA 0.582 55.925 55.300 0.071 0.000 1.125 97 M CB 0.242 32.685 32.600 -0.261 0.000 1.389 97 M HN 0.388 nan 8.290 nan 0.000 0.459 98 W N 1.495 122.901 121.300 0.176 0.000 2.671 98 W HA 0.489 5.147 4.660 -0.002 0.000 0.360 98 W C -0.259 175.962 176.519 -0.498 0.000 1.128 98 W CA -0.687 56.606 57.345 -0.087 0.000 1.184 98 W CB 1.540 30.933 29.460 -0.111 0.000 1.415 98 W HN -0.113 nan 8.180 nan 0.000 0.604 99 K N 1.318 121.290 120.400 -0.713 0.000 3.253 99 K HA 0.161 4.480 4.320 -0.002 0.000 0.174 99 K C -1.222 175.054 176.600 -0.540 0.000 1.071 99 K CA -0.169 55.673 56.287 -0.740 0.000 0.836 99 K CB -0.316 31.486 32.500 -1.164 0.000 0.922 99 K HN 0.173 nan 8.250 nan 0.000 0.565 100 D N 1.041 121.211 120.400 -0.383 0.000 2.586 100 D HA -0.008 4.630 4.640 -0.002 0.000 0.234 100 D C 0.147 176.183 176.300 -0.441 0.000 1.132 100 D CA 0.837 54.604 54.000 -0.389 0.000 0.860 100 D CB 0.216 40.830 40.800 -0.310 0.000 1.159 100 D HN 0.509 nan 8.370 nan 0.000 0.490 101 C N 1.491 120.453 119.300 -0.564 0.000 3.321 101 C HA 0.646 5.105 4.460 -0.002 0.000 0.329 101 C C -1.524 172.958 174.990 -0.847 0.000 1.394 101 C CA -0.900 57.787 59.018 -0.552 0.000 1.291 101 C CB 1.829 29.327 27.740 -0.403 0.000 1.606 101 C HN 0.660 nan 8.230 nan 0.000 0.463 102 H N 0.958 119.938 119.070 -0.149 0.000 2.856 102 H HA 0.448 5.003 4.556 -0.002 0.000 0.355 102 H C -1.252 173.866 175.328 -0.351 0.000 1.079 102 H CA -0.186 55.696 56.048 -0.277 0.000 1.240 102 H CB 1.720 31.315 29.762 -0.279 0.000 1.701 102 H HN 0.757 nan 8.280 nan 0.000 0.527 103 N N 2.186 120.675 118.700 -0.351 0.000 2.421 103 N HA 0.359 5.098 4.740 -0.002 0.000 0.285 103 N C -1.127 174.050 175.510 -0.556 0.000 1.027 103 N CA -0.399 52.473 53.050 -0.297 0.000 0.918 103 N CB 1.531 39.936 38.487 -0.137 0.000 1.152 103 N HN 0.344 nan 8.380 nan 0.000 0.485 104 Y N 0.656 120.741 120.300 -0.358 0.000 2.536 104 Y HA 0.542 5.091 4.550 -0.002 0.000 0.347 104 Y C -0.694 175.022 175.900 -0.306 0.000 1.000 104 Y CA -1.158 56.683 58.100 -0.432 0.000 1.051 104 Y CB 1.416 39.342 38.460 -0.890 0.000 1.259 104 Y HN 0.302 nan 8.280 nan 0.000 0.468 105 L N 1.642 122.897 121.223 0.054 0.000 2.341 105 L HA 0.800 5.139 4.340 -0.002 0.000 0.278 105 L C -0.521 176.516 176.870 0.280 0.000 1.005 105 L CA -0.006 54.924 54.840 0.150 0.000 0.818 105 L CB 1.861 43.959 42.059 0.066 0.000 1.259 105 L HN 0.693 nan 8.230 nan 0.000 0.418 106 T N 2.534 117.322 114.554 0.391 0.000 2.906 106 T HA 0.840 5.188 4.350 -0.002 0.000 0.295 106 T C -0.727 174.276 174.700 0.504 0.000 1.061 106 T CA 0.201 62.580 62.100 0.465 0.000 1.000 106 T CB 1.249 70.475 68.868 0.596 0.000 1.103 106 T HN 0.951 nan 8.240 nan 0.000 0.486 107 T N 0.218 115.000 114.554 0.381 0.000 2.906 107 T HA 0.908 5.257 4.350 -0.002 0.000 0.295 107 T C -0.865 173.705 174.700 -0.217 0.000 1.075 107 T CA -0.697 61.438 62.100 0.058 0.000 1.005 107 T CB 1.652 70.281 68.868 -0.398 0.000 1.136 107 T HN 1.160 nan 8.240 nan 0.000 0.498 108 A N 0.606 123.071 122.820 -0.593 0.000 2.589 108 A HA 0.662 4.981 4.320 -0.002 0.000 0.296 108 A C 0.465 177.802 177.584 -0.411 0.000 1.062 108 A CA -0.380 51.172 52.037 -0.809 0.000 0.686 108 A CB 1.514 19.361 19.000 -1.922 0.000 1.282 108 A HN 1.037 nan 8.150 nan 0.000 0.404 109 E N 0.804 120.834 120.200 -0.284 0.000 2.107 109 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 109 E C -0.254 176.374 176.600 0.047 0.000 0.982 109 E CA 1.475 57.807 56.400 -0.113 0.000 0.809 109 E CB 0.184 29.821 29.700 -0.105 0.000 0.756 109 E HN 0.689 nan 8.360 nan 0.000 0.459 110 D N -0.578 119.772 120.400 -0.084 0.000 2.575 110 D HA 0.096 4.734 4.640 -0.002 0.000 0.236 110 D C 0.498 176.609 176.300 -0.315 0.000 1.075 110 D CA -0.522 53.452 54.000 -0.044 0.000 0.860 110 D CB 1.740 42.499 40.800 -0.068 0.000 1.475 110 D HN -0.026 nan 8.370 nan 0.000 0.474 111 I N 1.213 121.523 120.570 -0.433 0.000 2.361 111 I HA -0.215 3.953 4.170 -0.002 0.000 0.251 111 I C 1.794 177.819 176.117 -0.154 0.000 1.133 111 I CA 1.616 62.571 61.300 -0.575 0.000 1.413 111 I CB 0.000 37.463 38.000 -0.896 0.000 1.073 111 I HN 0.223 nan 8.210 nan 0.000 0.424 112 K N 0.584 120.900 120.400 -0.140 0.000 2.487 112 K HA 0.308 4.627 4.320 -0.002 0.000 0.192 112 K C 0.826 177.436 176.600 0.017 0.000 1.027 112 K CA 0.538 56.806 56.287 -0.032 0.000 1.054 112 K CB -0.196 32.269 32.500 -0.060 0.000 0.824 112 K HN 0.493 nan 8.250 nan 0.000 0.510 113 G N 2.197 110.897 108.800 -0.166 0.000 2.592 113 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.684 113 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.684 113 G C -3.000 171.787 174.900 -0.189 0.000 1.291 113 G CA -1.192 43.754 45.100 -0.257 0.000 0.891 113 G HN -0.076 nan 8.290 nan 0.000 0.544 114 P HA 0.451 nan 4.420 nan 0.000 0.275 114 P C -0.747 176.462 177.300 -0.152 0.000 1.228 114 P CA -0.122 62.961 63.100 -0.029 0.000 0.786 114 P CB 0.477 32.196 31.700 0.033 0.000 0.927 115 W N 0.895 122.245 121.300 0.084 0.000 2.449 115 W HA 0.338 4.997 4.660 -0.002 0.000 0.331 115 W C 0.775 177.453 176.519 0.265 0.000 1.119 115 W CA -0.031 57.390 57.345 0.127 0.000 1.240 115 W CB 0.813 30.269 29.460 -0.007 0.000 1.251 115 W HN 0.292 nan 8.180 nan 0.000 0.576 116 S N 1.876 117.807 115.700 0.384 0.000 2.592 116 S HA 0.246 4.715 4.470 -0.002 0.000 0.271 116 S C 0.010 174.770 174.600 0.267 0.000 1.326 116 S CA -0.964 57.378 58.200 0.237 0.000 1.024 116 S CB 0.958 64.234 63.200 0.126 0.000 0.921 116 S HN 0.484 nan 8.310 nan 0.000 0.527 117 K N 2.259 122.716 120.400 0.094 0.000 2.511 117 K HA 0.089 4.408 4.320 -0.002 0.000 0.280 117 K C -2.229 174.425 176.600 0.091 0.000 1.008 117 K CA -1.186 55.092 56.287 -0.016 0.000 1.050 117 K CB -0.058 32.417 32.500 -0.041 0.000 0.889 117 K HN 0.433 nan 8.250 nan 0.000 0.484 118 P HA 0.034 nan 4.420 nan 0.000 0.269 118 P C -0.605 176.808 177.300 0.188 0.000 1.209 118 P CA 0.277 63.503 63.100 0.211 0.000 0.776 118 P CB 0.480 32.303 31.700 0.206 0.000 0.876 119 I N 2.676 123.375 120.570 0.215 0.000 2.339 119 I HA 0.170 4.339 4.170 -0.002 0.000 0.290 119 I C 0.402 176.615 176.117 0.160 0.000 0.994 119 I CA -1.113 60.297 61.300 0.182 0.000 1.191 119 I CB 1.293 39.407 38.000 0.190 0.000 1.343 119 I HN 0.180 nan 8.210 nan 0.000 0.458 120 L N 7.670 128.959 121.223 0.110 0.000 2.361 120 L HA 0.244 4.582 4.340 -0.002 0.000 0.278 120 L C 0.197 177.010 176.870 -0.094 0.000 1.113 120 L CA 0.611 55.376 54.840 -0.124 0.000 0.849 120 L CB 0.534 42.525 42.059 -0.113 0.000 1.155 120 L HN 0.627 nan 8.230 nan 0.000 0.452 121 L N 3.927 125.052 121.223 -0.164 0.000 2.185 121 L HA 0.299 4.638 4.340 -0.002 0.000 0.198 121 L C 0.266 177.109 176.870 -0.046 0.000 1.079 121 L CA 0.283 55.092 54.840 -0.052 0.000 0.780 121 L CB -0.228 41.791 42.059 -0.067 0.000 0.955 121 L HN 0.907 nan 8.230 nan 0.000 0.462 122 N N -1.760 116.880 118.700 -0.101 0.000 3.465 122 N HA 0.159 4.898 4.740 -0.002 0.000 0.244 122 N C -0.377 175.070 175.510 -0.104 0.000 1.454 122 N CA 0.055 53.069 53.050 -0.061 0.000 0.865 122 N CB 0.876 39.354 38.487 -0.016 0.000 1.439 122 N HN -0.091 nan 8.380 nan 0.000 0.480 123 G N -2.029 106.704 108.800 -0.111 0.000 4.385 123 G HA2 0.486 4.444 3.960 -0.002 0.000 0.283 123 G HA3 0.486 4.444 3.960 -0.002 0.000 0.283 123 G C 0.665 175.441 174.900 -0.208 0.000 1.020 123 G CA 0.436 45.408 45.100 -0.214 0.000 0.790 123 G HN 0.842 nan 8.290 nan 0.000 0.420 124 A N -0.132 122.595 122.820 -0.155 0.000 2.121 124 A HA 0.571 4.890 4.320 -0.002 0.000 0.218 124 A C 1.351 178.768 177.584 -0.279 0.000 1.154 124 A CA 1.466 53.362 52.037 -0.234 0.000 0.679 124 A CB -0.075 18.852 19.000 -0.122 0.000 0.795 124 A HN 1.363 nan 8.150 nan 0.000 0.458 125 G N -2.314 106.365 108.800 -0.202 0.000 2.451 125 G HA2 0.467 4.426 3.960 -0.002 0.000 0.292 125 G HA3 0.467 4.426 3.960 -0.002 0.000 0.292 125 G C -0.429 174.349 174.900 -0.203 0.000 1.427 125 G CA -0.405 44.523 45.100 -0.287 0.000 0.792 125 G HN 0.541 nan 8.290 nan 0.000 0.498 126 F N -1.206 118.753 119.950 0.015 0.000 2.294 126 F HA 0.735 5.260 4.527 -0.002 0.000 0.319 126 F C 0.523 176.424 175.800 0.168 0.000 1.107 126 F CA -0.411 57.633 58.000 0.074 0.000 1.094 126 F CB 0.253 39.337 39.000 0.140 0.000 1.508 126 F HN 0.410 nan 8.300 nan 0.000 0.506 127 D N -0.732 119.962 120.400 0.490 0.000 2.746 127 D HA -0.120 4.519 4.640 -0.002 0.000 0.236 127 D C -0.260 176.167 176.300 0.212 0.000 1.129 127 D CA 0.808 55.037 54.000 0.382 0.000 0.691 127 D CB -1.511 39.552 40.800 0.439 0.000 1.077 127 D HN 0.941 nan 8.370 nan 0.000 0.432 128 A N -0.010 122.919 122.820 0.183 0.000 2.425 128 A HA 0.593 4.912 4.320 -0.002 0.000 0.249 128 A C 0.642 178.328 177.584 0.171 0.000 1.084 128 A CA 0.375 52.490 52.037 0.130 0.000 0.781 128 A CB 1.133 20.182 19.000 0.083 0.000 1.019 128 A HN 0.287 nan 8.150 nan 0.000 0.490 129 S N 1.096 116.891 115.700 0.157 0.000 2.548 129 S HA 0.542 5.011 4.470 -0.002 0.000 0.276 129 S C -1.430 173.263 174.600 0.155 0.000 1.129 129 S CA -0.539 57.792 58.200 0.218 0.000 0.931 129 S CB 0.950 64.342 63.200 0.321 0.000 1.068 129 S HN 0.980 nan 8.310 nan 0.000 0.480 130 L N 5.026 126.324 121.223 0.124 0.000 2.282 130 L HA 0.731 5.070 4.340 -0.002 0.000 0.288 130 L C -1.111 175.742 176.870 -0.028 0.000 1.033 130 L CA -0.399 54.432 54.840 -0.013 0.000 0.807 130 L CB 0.967 42.945 42.059 -0.136 0.000 1.209 130 L HN 0.695 nan 8.230 nan 0.000 0.423 131 F N 4.540 124.367 119.950 -0.205 0.000 2.458 131 F HA 0.466 4.991 4.527 -0.002 0.000 0.336 131 F C -0.450 175.188 175.800 -0.270 0.000 1.114 131 F CA -0.424 57.501 58.000 -0.126 0.000 0.987 131 F CB 0.849 39.874 39.000 0.042 0.000 1.130 131 F HN 0.487 nan 8.300 nan 0.000 0.458 132 H N 4.662 123.288 119.070 -0.741 0.000 2.746 132 H HA 0.133 4.688 4.556 -0.002 0.000 0.269 132 H C -0.772 173.989 175.328 -0.945 0.000 1.248 132 H CA -0.510 55.131 56.048 -0.679 0.000 1.258 132 H CB 0.669 30.163 29.762 -0.446 0.000 1.441 132 H HN 0.686 nan 8.280 nan 0.000 0.508 133 D N 4.222 124.181 120.400 -0.734 0.000 2.414 133 D HA 0.010 4.649 4.640 -0.002 0.000 0.242 133 D C -1.021 175.142 176.300 -0.229 0.000 1.129 133 D CA -1.358 52.382 54.000 -0.433 0.000 0.885 133 D CB 1.384 42.268 40.800 0.140 0.000 1.198 133 D HN 0.216 nan 8.370 nan 0.000 0.437 134 P HA -0.165 nan 4.420 nan 0.000 0.223 134 P C 0.929 178.158 177.300 -0.118 0.000 1.144 134 P CA 0.771 63.753 63.100 -0.197 0.000 0.783 134 P CB -0.087 31.412 31.700 -0.335 0.000 0.771 135 S N -1.275 114.378 115.700 -0.078 0.000 2.474 135 S HA 0.091 4.560 4.470 -0.002 0.000 0.235 135 S C 1.846 176.435 174.600 -0.019 0.000 0.997 135 S CA 1.145 59.333 58.200 -0.021 0.000 0.949 135 S CB -1.234 61.989 63.200 0.038 0.000 0.766 135 S HN 0.326 nan 8.310 nan 0.000 0.517 136 G N 0.797 109.574 108.800 -0.039 0.000 2.232 136 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.226 136 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.226 136 G C 0.063 174.931 174.900 -0.052 0.000 0.996 136 G CA 0.015 45.092 45.100 -0.038 0.000 0.626 136 G HN 0.589 nan 8.290 nan 0.000 0.509 137 K N 0.875 121.251 120.400 -0.040 0.000 2.276 137 K HA 0.454 4.773 4.320 -0.002 0.000 0.259 137 K C 0.057 176.544 176.600 -0.189 0.000 1.001 137 K CA 0.172 56.390 56.287 -0.114 0.000 0.927 137 K CB 0.398 32.849 32.500 -0.081 0.000 0.969 137 K HN 0.069 nan 8.250 nan 0.000 0.490 138 K N 2.207 122.405 120.400 -0.336 0.000 2.259 138 K HA 0.388 4.707 4.320 -0.002 0.000 0.252 138 K C -1.031 175.300 176.600 -0.449 0.000 0.936 138 K CA -0.675 55.419 56.287 -0.322 0.000 0.810 138 K CB 1.340 33.708 32.500 -0.221 0.000 1.143 138 K HN 0.449 nan 8.250 nan 0.000 0.427 139 Y N 0.478 120.789 120.300 0.018 0.000 2.477 139 Y HA 0.420 4.969 4.550 -0.002 0.000 0.347 139 Y C -0.535 175.415 175.900 0.083 0.000 0.981 139 Y CA -1.079 57.089 58.100 0.114 0.000 1.033 139 Y CB 2.032 40.612 38.460 0.200 0.000 1.245 139 Y HN 0.389 nan 8.280 nan 0.000 0.455 140 L N 4.539 125.896 121.223 0.224 0.000 2.307 140 L HA 0.802 5.141 4.340 -0.002 0.000 0.284 140 L C -0.832 176.125 176.870 0.145 0.000 1.023 140 L CA -0.730 54.194 54.840 0.139 0.000 0.810 140 L CB 1.232 43.344 42.059 0.089 0.000 1.231 140 L HN 0.474 nan 8.230 nan 0.000 0.423 141 V N 2.319 122.298 119.914 0.108 0.000 2.581 141 V HA 0.850 4.968 4.120 -0.002 0.000 0.303 141 V C -0.793 175.341 176.094 0.066 0.000 1.041 141 V CA -0.487 61.854 62.300 0.068 0.000 0.907 141 V CB 1.589 33.416 31.823 0.007 0.000 0.994 141 V HN 0.989 nan 8.190 nan 0.000 0.442 142 N N 2.305 121.044 118.700 0.065 0.000 2.708 142 N HA 0.700 5.439 4.740 -0.002 0.000 0.257 142 N C -0.628 174.911 175.510 0.049 0.000 1.373 142 N CA -1.103 51.980 53.050 0.055 0.000 0.843 142 N CB 1.470 39.984 38.487 0.045 0.000 1.503 142 N HN 0.936 nan 8.380 nan 0.000 0.504 143 M N -0.942 118.651 119.600 -0.012 0.000 2.198 143 M HA 0.405 4.883 4.480 -0.002 0.000 0.315 143 M C -1.080 175.224 176.300 0.005 0.000 1.134 143 M CA -0.006 55.281 55.300 -0.021 0.000 1.171 143 M CB 0.159 32.684 32.600 -0.125 0.000 1.413 143 M HN 0.628 nan 8.290 nan 0.000 0.467 144 Y N 2.189 122.452 120.300 -0.061 0.000 2.328 144 Y HA 0.385 4.934 4.550 -0.002 0.000 0.336 144 Y C -1.541 174.336 175.900 -0.040 0.000 0.960 144 Y CA -0.689 57.400 58.100 -0.018 0.000 1.134 144 Y CB 0.941 39.444 38.460 0.071 0.000 1.166 144 Y HN 0.821 nan 8.280 nan 0.000 0.464 145 W N 7.944 128.970 121.300 -0.457 0.000 2.322 145 W HA 0.225 4.883 4.660 -0.002 0.000 0.307 145 W C -1.052 175.280 176.519 -0.311 0.000 1.220 145 W CA -0.197 56.919 57.345 -0.382 0.000 1.210 145 W CB 1.200 30.457 29.460 -0.338 0.000 1.223 145 W HN 0.594 nan 8.180 nan 0.000 0.511 146 D N 5.497 125.497 120.400 -0.668 0.000 2.414 146 D HA -0.013 4.626 4.640 -0.002 0.000 0.232 146 D C 1.321 177.214 176.300 -0.678 0.000 1.070 146 D CA -0.129 53.587 54.000 -0.474 0.000 0.839 146 D CB 1.355 42.010 40.800 -0.242 0.000 1.079 146 D HN 0.450 nan 8.370 nan 0.000 0.521 147 Q N 3.874 123.435 119.800 -0.399 0.000 2.369 147 Q HA -0.051 4.288 4.340 -0.002 0.000 0.206 147 Q C -0.075 175.635 176.000 -0.484 0.000 0.963 147 Q CA 0.449 56.003 55.803 -0.415 0.000 0.894 147 Q CB -0.107 28.181 28.738 -0.750 0.000 0.965 147 Q HN 0.404 nan 8.270 nan 0.000 0.475 148 R N 1.460 121.674 120.500 -0.476 0.000 2.538 148 R HA 0.031 4.370 4.340 -0.002 0.000 0.282 148 R C 1.585 177.431 176.300 -0.756 0.000 1.009 148 R CA 0.461 56.153 56.100 -0.680 0.000 1.063 148 R CB 0.718 30.501 30.300 -0.862 0.000 0.945 148 R HN 0.191 nan 8.270 nan 0.000 0.414 149 V N 1.492 121.001 119.914 -0.675 0.000 3.041 149 V HA -0.155 3.964 4.120 -0.002 0.000 0.260 149 V C 1.110 177.051 176.094 -0.254 0.000 1.105 149 V CA 0.961 63.052 62.300 -0.349 0.000 1.125 149 V CB -0.778 30.936 31.823 -0.181 0.000 0.730 149 V HN 0.866 nan 8.190 nan 0.000 0.479 150 Y N -0.505 119.719 120.300 -0.126 0.000 2.466 150 Y HA 0.496 5.044 4.550 -0.002 0.000 0.272 150 Y C 1.121 177.031 175.900 0.017 0.000 1.169 150 Y CA -1.283 56.767 58.100 -0.083 0.000 1.285 150 Y CB -1.430 36.956 38.460 -0.124 0.000 1.078 150 Y HN 0.369 nan 8.280 nan 0.000 0.523 151 H N -0.760 118.216 119.070 -0.157 0.000 2.616 151 H HA 0.257 4.811 4.556 -0.002 0.000 0.353 151 H C -0.772 174.522 175.328 -0.056 0.000 1.170 151 H CA -1.343 54.676 56.048 -0.048 0.000 1.212 151 H CB 1.108 30.817 29.762 -0.089 0.000 1.653 151 H HN 0.096 nan 8.280 nan 0.000 0.537 152 H N 1.259 120.334 119.070 0.008 0.000 2.815 152 H HA -0.017 4.538 4.556 -0.002 0.000 0.350 152 H C 0.701 175.951 175.328 -0.130 0.000 1.080 152 H CA 0.042 56.039 56.048 -0.085 0.000 1.433 152 H CB 0.638 30.321 29.762 -0.132 0.000 1.432 152 H HN 0.539 nan 8.280 nan 0.000 0.592 153 N N 3.559 121.872 118.700 -0.646 0.000 2.457 153 N HA -0.107 4.632 4.740 -0.002 0.000 0.180 153 N C -0.525 174.443 175.510 -0.904 0.000 1.050 153 N CA 0.533 52.990 53.050 -0.987 0.000 0.906 153 N CB 0.188 37.664 38.487 -1.683 0.000 0.968 153 N HN 0.376 nan 8.380 nan 0.000 0.445 154 F N 0.560 120.049 119.950 -0.767 0.000 2.351 154 F HA 0.141 4.667 4.527 -0.002 0.000 0.362 154 F C 1.023 176.774 175.800 -0.082 0.000 1.131 154 F CA -0.903 56.910 58.000 -0.311 0.000 1.187 154 F CB 0.001 38.889 39.000 -0.186 0.000 1.434 154 F HN -0.048 nan 8.300 nan 0.000 0.553 155 Y N 1.963 122.222 120.300 -0.067 0.000 2.583 155 Y HA 0.330 4.879 4.550 -0.002 0.000 0.293 155 Y C 1.294 177.191 175.900 -0.004 0.000 1.157 155 Y CA 0.756 58.843 58.100 -0.022 0.000 1.315 155 Y CB -0.203 38.297 38.460 0.067 0.000 1.021 155 Y HN 0.620 nan 8.280 nan 0.000 0.536 156 G N -0.088 108.777 108.800 0.109 0.000 2.318 156 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.367 156 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.367 156 G C -1.705 173.266 174.900 0.118 0.000 1.260 156 G CA -0.537 44.582 45.100 0.033 0.000 1.055 156 G HN -0.055 nan 8.290 nan 0.000 0.484 157 I N 1.638 122.266 120.570 0.096 0.000 2.378 157 I HA 0.678 4.847 4.170 -0.002 0.000 0.291 157 I C 0.911 177.068 176.117 0.067 0.000 0.992 157 I CA -0.731 60.628 61.300 0.098 0.000 1.154 157 I CB 0.684 38.738 38.000 0.089 0.000 1.315 157 I HN 1.109 nan 8.210 nan 0.000 0.448 158 A N 6.828 129.701 122.820 0.088 0.000 2.303 158 A HA 0.777 5.095 4.320 -0.002 0.000 0.317 158 A C -0.907 176.721 177.584 0.073 0.000 1.149 158 A CA -0.456 51.622 52.037 0.069 0.000 0.822 158 A CB 1.269 20.353 19.000 0.141 0.000 1.131 158 A HN 0.606 nan 8.150 nan 0.000 0.493 159 L N 1.047 122.315 121.223 0.074 0.000 2.386 159 L HA 0.636 4.975 4.340 -0.002 0.000 0.271 159 L C -0.472 176.490 176.870 0.152 0.000 0.993 159 L CA 0.134 55.036 54.840 0.104 0.000 0.819 159 L CB 1.895 43.994 42.059 0.067 0.000 1.294 159 L HN 0.844 nan 8.230 nan 0.000 0.414 160 Q N 2.395 122.315 119.800 0.200 0.000 2.379 160 Q HA 0.362 4.700 4.340 -0.002 0.000 0.278 160 Q C -1.446 174.704 176.000 0.250 0.000 1.068 160 Q CA -0.766 55.162 55.803 0.208 0.000 0.816 160 Q CB 2.646 31.471 28.738 0.145 0.000 1.387 160 Q HN 0.670 nan 8.270 nan 0.000 0.413 161 E N 1.242 121.541 120.200 0.166 0.000 2.373 161 E HA 0.024 4.372 4.350 -0.002 0.000 0.267 161 E C -1.496 175.074 176.600 -0.049 0.000 1.032 161 E CA -0.071 56.236 56.400 -0.155 0.000 0.889 161 E CB 0.640 30.201 29.700 -0.232 0.000 0.984 161 E HN 0.447 nan 8.360 nan 0.000 0.425 162 Y N 3.340 123.509 120.300 -0.219 0.000 2.335 162 Y HA 0.204 4.753 4.550 -0.002 0.000 0.339 162 Y C -0.413 175.416 175.900 -0.118 0.000 0.987 162 Y CA -0.678 57.353 58.100 -0.115 0.000 1.140 162 Y CB 1.405 39.814 38.460 -0.085 0.000 1.173 162 Y HN 0.354 nan 8.280 nan 0.000 0.486 163 S N 5.380 120.630 115.700 -0.750 0.000 2.422 163 S HA 0.208 4.677 4.470 -0.002 0.000 0.283 163 S C 0.688 174.779 174.600 -0.848 0.000 1.163 163 S CA -0.569 57.273 58.200 -0.597 0.000 1.054 163 S CB 0.263 63.256 63.200 -0.345 0.000 0.967 163 S HN 0.710 nan 8.310 nan 0.000 0.499 164 V N 5.901 125.553 119.914 -0.435 0.000 2.626 164 V HA -0.097 4.022 4.120 -0.002 0.000 0.252 164 V C 2.637 178.673 176.094 -0.096 0.000 1.067 164 V CA 1.961 64.185 62.300 -0.127 0.000 1.081 164 V CB -1.280 30.618 31.823 0.125 0.000 0.686 164 V HN 0.937 nan 8.190 nan 0.000 0.468 165 A N -0.180 122.568 122.820 -0.120 0.000 1.902 165 A HA -0.182 4.136 4.320 -0.002 0.000 0.217 165 A C 2.073 179.613 177.584 -0.073 0.000 1.181 165 A CA 1.751 53.745 52.037 -0.071 0.000 0.623 165 A CB -0.231 18.730 19.000 -0.065 0.000 0.818 165 A HN 0.617 nan 8.150 nan 0.000 0.443 166 E N -1.115 119.012 120.200 -0.122 0.000 2.526 166 E HA 0.133 4.482 4.350 -0.002 0.000 0.208 166 E C -0.815 175.736 176.600 -0.082 0.000 0.997 166 E CA -0.062 56.286 56.400 -0.088 0.000 0.961 166 E CB 0.306 29.956 29.700 -0.082 0.000 1.030 166 E HN 0.612 nan 8.360 nan 0.000 0.483 167 E N 1.483 121.600 120.200 -0.138 0.000 2.252 167 E HA -0.242 4.106 4.350 -0.002 0.000 0.218 167 E C -0.596 176.043 176.600 0.064 0.000 1.253 167 E CA 0.861 57.261 56.400 -0.001 0.000 0.705 167 E CB -1.446 28.328 29.700 0.123 0.000 1.172 167 E HN 0.319 nan 8.360 nan 0.000 0.369 168 K N -1.108 119.230 120.400 -0.103 0.000 2.575 168 K HA 0.553 4.872 4.320 -0.002 0.000 0.279 168 K C -0.675 175.930 176.600 0.008 0.000 0.969 168 K CA -1.103 55.207 56.287 0.039 0.000 0.868 168 K CB 1.209 33.712 32.500 0.006 0.000 1.457 168 K HN -0.014 nan 8.250 nan 0.000 0.426 169 L N 2.524 123.827 121.223 0.133 0.000 2.416 169 L HA 0.294 4.633 4.340 -0.002 0.000 0.272 169 L C 0.155 177.046 176.870 0.035 0.000 1.161 169 L CA -0.571 54.336 54.840 0.112 0.000 0.845 169 L CB 0.219 42.356 42.059 0.130 0.000 1.119 169 L HN 0.476 nan 8.230 nan 0.000 0.464 170 I N 2.275 122.853 120.570 0.014 0.000 2.472 170 I HA 0.394 4.563 4.170 -0.002 0.000 0.290 170 I C 1.127 177.264 176.117 0.033 0.000 1.016 170 I CA 0.341 61.642 61.300 0.002 0.000 1.348 170 I CB 1.233 39.219 38.000 -0.023 0.000 1.417 170 I HN 0.883 nan 8.210 nan 0.000 0.521 171 G N 5.751 114.568 108.800 0.027 0.000 2.550 171 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.277 171 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.277 171 G C -0.465 174.463 174.900 0.046 0.000 1.190 171 G CA 0.336 45.458 45.100 0.036 0.000 0.971 171 G HN 0.879 nan 8.290 nan 0.000 0.559 172 K N -0.252 120.180 120.400 0.053 0.000 2.482 172 K HA 0.688 5.007 4.320 -0.002 0.000 0.257 172 K C -3.253 173.387 176.600 0.067 0.000 0.969 172 K CA -1.938 54.385 56.287 0.059 0.000 0.842 172 K CB 2.383 34.911 32.500 0.047 0.000 1.359 172 K HN 0.350 nan 8.250 nan 0.000 0.441 173 P HA -0.062 nan 4.420 nan 0.000 0.264 173 P C -1.242 176.060 177.300 0.003 0.000 1.183 173 P CA 0.251 63.387 63.100 0.061 0.000 0.763 173 P CB 0.470 32.232 31.700 0.104 0.000 0.807 174 E N 3.363 123.572 120.200 0.016 0.000 2.191 174 E HA 0.267 4.616 4.350 -0.002 0.000 0.263 174 E C -0.720 175.873 176.600 -0.012 0.000 0.881 174 E CA -0.702 55.701 56.400 0.005 0.000 0.757 174 E CB 0.743 30.477 29.700 0.058 0.000 1.147 174 E HN 0.224 nan 8.360 nan 0.000 0.414 175 I N 7.377 127.917 120.570 -0.050 0.000 2.363 175 I HA 0.056 4.225 4.170 -0.002 0.000 0.292 175 I C 1.232 177.356 176.117 0.011 0.000 1.075 175 I CA 0.262 61.536 61.300 -0.044 0.000 1.333 175 I CB 0.236 38.187 38.000 -0.082 0.000 1.415 175 I HN 0.667 nan 8.210 nan 0.000 0.502 176 I N 4.245 124.846 120.570 0.053 0.000 3.941 176 I HA 0.227 4.396 4.170 -0.002 0.000 0.321 176 I C -0.179 176.061 176.117 0.205 0.000 1.284 176 I CA 0.154 61.528 61.300 0.122 0.000 1.226 176 I CB 0.288 38.362 38.000 0.123 0.000 1.045 176 I HN 0.390 nan 8.210 nan 0.000 0.420 177 Y N 1.397 121.665 120.300 -0.053 0.000 2.474 177 Y HA 0.393 4.942 4.550 -0.002 0.000 0.326 177 Y C -0.262 175.583 175.900 -0.092 0.000 1.160 177 Y CA -1.252 56.803 58.100 -0.075 0.000 1.056 177 Y CB 1.444 39.801 38.460 -0.172 0.000 1.330 177 Y HN -0.196 nan 8.280 nan 0.000 0.447 178 K N 3.514 123.590 120.400 -0.540 0.000 2.353 178 K HA 0.435 4.754 4.320 -0.002 0.000 0.195 178 K C 0.669 176.904 176.600 -0.608 0.000 1.031 178 K CA 0.662 56.662 56.287 -0.480 0.000 1.079 178 K CB 0.452 32.728 32.500 -0.373 0.000 0.857 178 K HN 1.032 nan 8.250 nan 0.000 0.535 179 G N 1.442 109.508 108.800 -1.224 0.000 2.725 179 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.220 179 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.220 179 G C 0.027 174.623 174.900 -0.508 0.000 1.357 179 G CA -0.180 44.450 45.100 -0.783 0.000 0.866 179 G HN 0.253 nan 8.290 nan 0.000 0.548 180 T N -2.953 111.420 114.554 -0.302 0.000 2.893 180 T HA 0.580 4.929 4.350 -0.002 0.000 0.279 180 T C 1.612 176.201 174.700 -0.184 0.000 0.991 180 T CA 0.784 62.711 62.100 -0.288 0.000 0.950 180 T CB 1.368 70.000 68.868 -0.392 0.000 1.223 180 T HN 1.135 nan 8.240 nan 0.000 0.585 181 D N 0.212 120.538 120.400 -0.122 0.000 2.221 181 D HA -0.145 4.493 4.640 -0.002 0.000 0.204 181 D C 1.893 178.132 176.300 -0.103 0.000 0.982 181 D CA 0.982 54.925 54.000 -0.094 0.000 0.857 181 D CB -0.348 40.435 40.800 -0.030 0.000 0.934 181 D HN 0.634 nan 8.370 nan 0.000 0.475 182 I N 1.143 121.685 120.570 -0.047 0.000 2.493 182 I HA -0.056 4.112 4.170 -0.002 0.000 0.254 182 I C 1.708 177.773 176.117 -0.088 0.000 1.160 182 I CA 0.604 61.870 61.300 -0.057 0.000 1.445 182 I CB -0.461 37.548 38.000 0.015 0.000 1.086 182 I HN 0.178 nan 8.210 nan 0.000 0.433 183 A N -0.008 122.750 122.820 -0.103 0.000 6.088 183 A HA -0.355 3.964 4.320 -0.002 0.000 0.261 183 A C 0.492 178.090 177.584 0.024 0.000 2.138 183 A CA 0.790 52.747 52.037 -0.134 0.000 0.708 183 A CB -1.675 17.045 19.000 -0.466 0.000 1.068 183 A HN 0.488 nan 8.150 nan 0.000 0.364 184 Y N -1.291 119.033 120.300 0.040 0.000 3.108 184 Y HA -0.194 4.355 4.550 -0.002 0.000 0.208 184 Y C 1.025 176.808 175.900 -0.195 0.000 1.245 184 Y CA 0.884 58.702 58.100 -0.472 0.000 1.171 184 Y CB -2.221 35.951 38.460 -0.480 0.000 1.331 184 Y HN 0.921 nan 8.280 nan 0.000 0.534 185 T N 1.500 116.170 114.554 0.195 0.000 2.751 185 T HA 0.341 4.689 4.350 -0.002 0.000 0.290 185 T C 0.435 175.352 174.700 0.362 0.000 0.919 185 T CA 0.241 62.478 62.100 0.227 0.000 1.136 185 T CB 0.566 69.518 68.868 0.141 0.000 0.875 185 T HN 0.600 nan 8.240 nan 0.000 0.532 186 E N 1.531 121.909 120.200 0.297 0.000 2.391 186 E HA 0.592 4.941 4.350 -0.002 0.000 0.256 186 E C 0.388 177.056 176.600 0.113 0.000 0.975 186 E CA -1.304 55.293 56.400 0.327 0.000 0.881 186 E CB 0.225 30.297 29.700 0.619 0.000 1.728 186 E HN 0.479 nan 8.360 nan 0.000 0.446 187 G N 1.708 110.557 108.800 0.081 0.000 2.422 187 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.301 187 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.301 187 G C -2.141 172.506 174.900 -0.423 0.000 0.981 187 G CA 0.324 45.249 45.100 -0.291 0.000 0.994 187 G HN 0.416 nan 8.290 nan 0.000 0.514 188 P HA 0.217 nan 4.420 nan 0.000 0.271 188 P C -0.333 176.715 177.300 -0.421 0.000 1.216 188 P CA 0.429 63.380 63.100 -0.249 0.000 0.771 188 P CB 0.877 32.514 31.700 -0.105 0.000 0.864 189 H N 1.817 120.859 119.070 -0.046 0.000 2.865 189 H HA 0.395 4.950 4.556 -0.002 0.000 0.362 189 H C -0.131 174.983 175.328 -0.357 0.000 1.114 189 H CA -0.653 55.300 56.048 -0.157 0.000 1.208 189 H CB 1.413 31.117 29.762 -0.096 0.000 1.727 189 H HN 0.304 nan 8.280 nan 0.000 0.534 190 L N 3.015 124.024 121.223 -0.357 0.000 2.343 190 L HA 0.428 4.766 4.340 -0.002 0.000 0.275 190 L C -0.853 175.615 176.870 -0.670 0.000 1.056 190 L CA -0.641 53.877 54.840 -0.536 0.000 0.804 190 L CB 0.770 42.299 42.059 -0.883 0.000 1.203 190 L HN 0.497 nan 8.230 nan 0.000 0.440 191 Y N 0.742 121.117 120.300 0.126 0.000 2.534 191 Y HA 0.308 4.857 4.550 -0.002 0.000 0.345 191 Y C -1.019 175.110 175.900 0.382 0.000 1.031 191 Y CA -0.721 57.605 58.100 0.377 0.000 1.022 191 Y CB 1.800 40.474 38.460 0.358 0.000 1.292 191 Y HN 0.295 nan 8.280 nan 0.000 0.459 192 Y N 4.361 124.956 120.300 0.492 0.000 2.417 192 Y HA 0.745 5.294 4.550 -0.002 0.000 0.336 192 Y C -1.150 174.866 175.900 0.192 0.000 0.961 192 Y CA -1.023 57.196 58.100 0.198 0.000 1.215 192 Y CB 0.320 38.871 38.460 0.152 0.000 1.120 192 Y HN 0.470 nan 8.280 nan 0.000 0.499 193 I N 4.920 125.373 120.570 -0.195 0.000 2.722 193 I HA 0.235 4.404 4.170 -0.002 0.000 0.295 193 I C -0.557 175.376 176.117 -0.306 0.000 1.161 193 I CA -1.202 59.979 61.300 -0.199 0.000 1.032 193 I CB 2.081 39.857 38.000 -0.373 0.000 1.244 193 I HN 0.564 nan 8.210 nan 0.000 0.421 194 N N 3.678 122.188 118.700 -0.317 0.000 2.735 194 N HA -0.192 4.547 4.740 -0.002 0.000 0.248 194 N C -0.554 174.775 175.510 -0.302 0.000 1.083 194 N CA 1.317 54.203 53.050 -0.274 0.000 0.703 194 N CB -1.039 37.301 38.487 -0.245 0.000 1.005 194 N HN 0.864 nan 8.380 nan 0.000 0.550 195 D N -1.936 118.199 120.400 -0.441 0.000 2.837 195 D HA -0.230 4.408 4.640 -0.002 0.000 0.230 195 D C 0.655 176.630 176.300 -0.540 0.000 1.152 195 D CA 1.677 55.411 54.000 -0.443 0.000 0.736 195 D CB -1.136 39.598 40.800 -0.109 0.000 1.084 195 D HN 0.779 nan 8.370 nan 0.000 0.429 196 M N -3.138 115.977 119.600 -0.808 0.000 2.924 196 M HA 0.537 5.015 4.480 -0.002 0.000 0.271 196 M C -1.537 174.413 176.300 -0.584 0.000 1.280 196 M CA -1.036 53.935 55.300 -0.549 0.000 0.813 196 M CB 1.667 34.072 32.600 -0.325 0.000 1.658 196 M HN -0.216 nan 8.290 nan 0.000 0.467 197 Y N 0.526 120.734 120.300 -0.154 0.000 2.320 197 Y HA 0.574 5.123 4.550 -0.002 0.000 0.334 197 Y C -1.296 174.572 175.900 -0.053 0.000 1.055 197 Y CA 0.006 58.110 58.100 0.006 0.000 1.143 197 Y CB 0.978 39.439 38.460 0.003 0.000 1.193 197 Y HN 0.394 nan 8.280 nan 0.000 0.477 198 Y N 3.324 123.773 120.300 0.247 0.000 2.364 198 Y HA 0.483 5.032 4.550 -0.002 0.000 0.340 198 Y C -0.802 175.213 175.900 0.192 0.000 0.975 198 Y CA -1.123 57.139 58.100 0.270 0.000 1.089 198 Y CB 1.627 40.264 38.460 0.296 0.000 1.192 198 Y HN 0.435 nan 8.280 nan 0.000 0.454 199 L N 5.340 126.638 121.223 0.125 0.000 2.316 199 L HA 0.580 4.919 4.340 -0.002 0.000 0.280 199 L C -1.047 175.768 176.870 -0.091 0.000 1.006 199 L CA -0.678 54.033 54.840 -0.215 0.000 0.836 199 L CB 0.982 42.507 42.059 -0.891 0.000 1.221 199 L HN 0.756 nan 8.230 nan 0.000 0.418 200 M N 4.683 124.331 119.600 0.081 0.000 2.336 200 M HA 0.648 5.127 4.480 -0.002 0.000 0.342 200 M C -0.729 175.588 176.300 0.027 0.000 1.128 200 M CA -0.221 55.159 55.300 0.134 0.000 1.016 200 M CB 1.579 34.388 32.600 0.348 0.000 1.665 200 M HN 0.805 nan 8.290 nan 0.000 0.445 201 T N 1.485 116.048 114.554 0.016 0.000 2.903 201 T HA 0.836 5.184 4.350 -0.002 0.000 0.299 201 T C -0.658 174.044 174.700 0.003 0.000 1.093 201 T CA -1.019 61.081 62.100 0.001 0.000 1.002 201 T CB 1.663 70.584 68.868 0.089 0.000 1.127 201 T HN 0.763 nan 8.240 nan 0.000 0.488 202 A N 1.625 124.426 122.820 -0.031 0.000 2.327 202 A HA 0.723 5.042 4.320 -0.002 0.000 0.283 202 A C 0.041 177.691 177.584 0.109 0.000 1.127 202 A CA -0.559 51.482 52.037 0.005 0.000 0.810 202 A CB 0.256 19.275 19.000 0.031 0.000 1.066 202 A HN 0.891 nan 8.150 nan 0.000 0.492 203 E N -0.229 120.044 120.200 0.121 0.000 2.429 203 E HA 0.556 4.904 4.350 -0.002 0.000 0.276 203 E C 0.444 177.145 176.600 0.168 0.000 0.953 203 E CA -0.340 56.145 56.400 0.141 0.000 0.787 203 E CB 1.917 31.674 29.700 0.094 0.000 1.307 203 E HN 1.371 nan 8.360 nan 0.000 0.458 204 G N 0.502 109.398 108.800 0.160 0.000 2.217 204 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.246 204 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.246 204 G C 0.544 175.392 174.900 -0.086 0.000 0.990 204 G CA 0.051 45.215 45.100 0.107 0.000 0.627 204 G HN 1.364 nan 8.290 nan 0.000 0.522 205 G N -1.840 106.820 108.800 -0.233 0.000 2.705 205 G HA2 0.257 4.216 3.960 -0.002 0.000 0.686 205 G HA3 0.257 4.216 3.960 -0.002 0.000 0.686 205 G C 0.281 174.899 174.900 -0.470 0.000 1.285 205 G CA 0.747 45.504 45.100 -0.572 0.000 0.800 205 G HN 1.628 nan 8.290 nan 0.000 0.611 206 T N 0.893 115.095 114.554 -0.587 0.000 3.509 206 T HA 0.428 4.777 4.350 -0.002 0.000 0.250 206 T C 1.606 176.090 174.700 -0.361 0.000 1.076 206 T CA 1.740 63.333 62.100 -0.845 0.000 0.966 206 T CB -1.228 67.272 68.868 -0.614 0.000 1.046 206 T HN 1.415 nan 8.240 nan 0.000 0.591 207 T N -2.239 112.173 114.554 -0.237 0.000 2.898 207 T HA 0.317 4.665 4.350 -0.002 0.000 0.283 207 T C 0.914 175.491 174.700 -0.206 0.000 1.059 207 T CA -0.584 61.406 62.100 -0.184 0.000 0.958 207 T CB 0.081 68.907 68.868 -0.070 0.000 1.594 207 T HN 0.164 nan 8.240 nan 0.000 0.598 208 Y N 0.580 120.947 120.300 0.111 0.000 2.497 208 Y HA 0.021 4.569 4.550 -0.002 0.000 0.292 208 Y C 2.861 178.933 175.900 0.288 0.000 1.137 208 Y CA 0.775 58.990 58.100 0.192 0.000 1.285 208 Y CB -0.464 38.102 38.460 0.176 0.000 0.991 208 Y HN 0.551 nan 8.280 nan 0.000 0.556 209 Q N -1.042 118.881 119.800 0.205 0.000 2.444 209 Q HA -0.035 4.303 4.340 -0.002 0.000 0.206 209 Q C 0.167 176.187 176.000 0.033 0.000 0.948 209 Q CA -0.057 55.711 55.803 -0.058 0.000 0.946 209 Q CB -0.017 28.561 28.738 -0.266 0.000 1.027 209 Q HN 0.556 nan 8.270 nan 0.000 0.513 210 H N 0.521 119.596 119.070 0.009 0.000 2.948 210 H HA 0.078 4.632 4.556 -0.002 0.000 0.351 210 H C -0.042 175.312 175.328 0.045 0.000 1.079 210 H CA 0.364 56.420 56.048 0.014 0.000 1.407 210 H CB 0.596 30.379 29.762 0.035 0.000 1.373 210 H HN 0.173 nan 8.280 nan 0.000 0.605 211 S N 2.664 118.373 115.700 0.015 0.000 2.643 211 S HA 0.370 4.838 4.470 -0.002 0.000 0.270 211 S C -1.317 173.202 174.600 -0.136 0.000 1.166 211 S CA -1.177 56.988 58.200 -0.057 0.000 0.815 211 S CB 2.727 65.944 63.200 0.028 0.000 1.139 211 S HN 0.692 nan 8.310 nan 0.000 0.472 212 E N -0.472 119.679 120.200 -0.083 0.000 2.314 212 E HA 0.751 5.100 4.350 -0.002 0.000 0.272 212 E C -1.526 175.082 176.600 0.012 0.000 0.884 212 E CA -0.262 56.111 56.400 -0.045 0.000 0.753 212 E CB 2.427 32.092 29.700 -0.059 0.000 1.213 212 E HN 0.743 nan 8.360 nan 0.000 0.432 213 T N 3.046 117.627 114.554 0.045 0.000 2.900 213 T HA 0.573 4.922 4.350 -0.002 0.000 0.295 213 T C -0.893 173.848 174.700 0.067 0.000 1.044 213 T CA -0.506 61.634 62.100 0.067 0.000 0.995 213 T CB 0.796 69.718 68.868 0.091 0.000 1.072 213 T HN 0.489 nan 8.240 nan 0.000 0.473 214 I N 1.554 122.173 120.570 0.081 0.000 2.740 214 I HA 0.833 5.002 4.170 -0.002 0.000 0.303 214 I C -0.830 175.402 176.117 0.192 0.000 1.044 214 I CA -0.667 60.728 61.300 0.158 0.000 1.064 214 I CB 1.448 39.603 38.000 0.260 0.000 1.249 214 I HN 0.802 nan 8.210 nan 0.000 0.433 215 A N 6.058 129.011 122.820 0.222 0.000 2.566 215 A HA 0.910 5.229 4.320 -0.002 0.000 0.292 215 A C -1.350 176.427 177.584 0.321 0.000 1.112 215 A CA -0.717 51.481 52.037 0.269 0.000 0.707 215 A CB 1.837 20.811 19.000 -0.044 0.000 1.302 215 A HN 0.762 nan 8.150 nan 0.000 0.409 216 R N -0.340 120.311 120.500 0.253 0.000 2.740 216 R HA 0.860 5.199 4.340 -0.002 0.000 0.273 216 R C -1.270 174.871 176.300 -0.265 0.000 0.998 216 R CA -0.357 55.622 56.100 -0.203 0.000 0.900 216 R CB 1.765 31.523 30.300 -0.903 0.000 1.223 216 R HN 0.930 nan 8.270 nan 0.000 0.466 217 S N 0.034 115.465 115.700 -0.448 0.000 2.537 217 S HA 0.275 4.744 4.470 -0.002 0.000 0.270 217 S C -0.042 174.398 174.600 -0.267 0.000 1.142 217 S CA -0.827 57.059 58.200 -0.522 0.000 0.870 217 S CB 2.085 64.578 63.200 -1.179 0.000 1.112 217 S HN 0.790 nan 8.310 nan 0.000 0.466 218 K N 0.766 121.058 120.400 -0.179 0.000 2.148 218 K HA 0.012 4.330 4.320 -0.002 0.000 0.204 218 K C 0.833 177.496 176.600 0.105 0.000 1.050 218 K CA 1.480 57.740 56.287 -0.044 0.000 0.942 218 K CB -0.112 32.359 32.500 -0.047 0.000 0.724 218 K HN 0.802 nan 8.250 nan 0.000 0.446 219 T N -3.047 111.487 114.554 -0.034 0.000 2.930 219 T HA 0.299 4.647 4.350 -0.002 0.000 0.290 219 T C 0.879 175.268 174.700 -0.519 0.000 1.052 219 T CA -0.893 61.139 62.100 -0.113 0.000 1.017 219 T CB 1.655 70.502 68.868 -0.036 0.000 1.137 219 T HN 0.008 nan 8.240 nan 0.000 0.511 220 I N 0.309 120.280 120.570 -0.998 0.000 2.546 220 I HA -0.109 4.059 4.170 -0.002 0.000 0.255 220 I C 1.785 177.514 176.117 -0.645 0.000 1.163 220 I CA 0.943 61.506 61.300 -1.228 0.000 1.457 220 I CB -0.078 37.026 38.000 -1.493 0.000 1.092 220 I HN 0.685 nan 8.210 nan 0.000 0.434 221 H N 1.124 120.036 119.070 -0.264 0.000 2.529 221 H HA 0.195 4.750 4.556 -0.002 0.000 0.277 221 H C 1.377 176.682 175.328 -0.038 0.000 0.999 221 H CA 0.815 56.799 56.048 -0.107 0.000 1.256 221 H CB -0.372 29.333 29.762 -0.094 0.000 1.402 221 H HN 0.488 nan 8.280 nan 0.000 0.566 222 G N 1.432 110.142 108.800 -0.151 0.000 2.681 222 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.220 222 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.220 222 G C -2.426 172.409 174.900 -0.108 0.000 1.353 222 G CA -0.471 44.473 45.100 -0.261 0.000 0.872 222 G HN 0.190 nan 8.290 nan 0.000 0.557 223 P HA 0.365 nan 4.420 nan 0.000 0.272 223 P C -0.992 176.245 177.300 -0.105 0.000 1.223 223 P CA 0.163 63.266 63.100 0.005 0.000 0.784 223 P CB 0.336 32.053 31.700 0.028 0.000 0.923 224 Y N -0.125 120.203 120.300 0.047 0.000 2.323 224 Y HA 0.233 4.782 4.550 -0.002 0.000 0.331 224 Y C 1.294 177.246 175.900 0.086 0.000 1.092 224 Y CA -0.176 57.938 58.100 0.023 0.000 1.150 224 Y CB 1.067 39.488 38.460 -0.065 0.000 1.200 224 Y HN 0.388 nan 8.280 nan 0.000 0.472 225 E N 4.037 124.352 120.200 0.192 0.000 2.200 225 E HA 0.338 4.687 4.350 -0.002 0.000 0.283 225 E C -0.955 175.820 176.600 0.291 0.000 1.015 225 E CA -0.464 56.066 56.400 0.216 0.000 0.819 225 E CB 0.646 30.479 29.700 0.223 0.000 1.081 225 E HN 0.607 nan 8.360 nan 0.000 0.397 226 I N 4.607 125.267 120.570 0.151 0.000 2.529 226 I HA -0.036 4.133 4.170 -0.002 0.000 0.284 226 I C 0.877 176.855 176.117 -0.233 0.000 1.082 226 I CA -0.267 61.041 61.300 0.013 0.000 1.406 226 I CB 1.011 38.952 38.000 -0.100 0.000 1.405 226 I HN 0.593 nan 8.210 nan 0.000 0.548 227 Q N 7.957 127.421 119.800 -0.561 0.000 2.333 227 Q HA 0.048 4.387 4.340 -0.002 0.000 0.299 227 Q C -2.011 173.627 176.000 -0.604 0.000 1.067 227 Q CA -1.118 53.907 55.803 -1.297 0.000 0.943 227 Q CB 0.199 28.348 28.738 -0.982 0.000 1.233 227 Q HN 0.384 nan 8.270 nan 0.000 0.401 228 P HA -0.173 nan 4.420 nan 0.000 0.217 228 P C 0.189 177.415 177.300 -0.122 0.000 1.150 228 P CA 1.482 64.440 63.100 -0.237 0.000 0.832 228 P CB -0.022 31.561 31.700 -0.196 0.000 0.787 229 D N -0.741 119.544 120.400 -0.192 0.000 2.587 229 D HA -0.035 4.604 4.640 -0.002 0.000 0.233 229 D C 0.408 176.619 176.300 -0.149 0.000 1.213 229 D CA -1.053 52.855 54.000 -0.153 0.000 0.827 229 D CB -1.489 39.227 40.800 -0.141 0.000 1.006 229 D HN 0.276 nan 8.370 nan 0.000 0.490 230 Y N 0.411 120.615 120.300 -0.159 0.000 2.578 230 Y HA 0.376 4.925 4.550 -0.002 0.000 0.339 230 Y C -2.173 173.688 175.900 -0.065 0.000 1.231 230 Y CA -2.006 56.024 58.100 -0.117 0.000 1.461 230 Y CB -0.274 38.125 38.460 -0.101 0.000 1.323 230 Y HN -0.150 nan 8.280 nan 0.000 0.590 231 P HA 0.029 nan 4.420 nan 0.000 0.279 231 P C 0.392 177.687 177.300 -0.008 0.000 1.252 231 P CA -0.593 62.549 63.100 0.070 0.000 0.811 231 P CB 1.838 33.574 31.700 0.059 0.000 1.035 232 L N 1.753 122.969 121.223 -0.011 0.000 2.042 232 L HA -0.005 4.334 4.340 -0.002 0.000 0.210 232 L C 0.614 177.439 176.870 -0.076 0.000 1.076 232 L CA 2.003 56.808 54.840 -0.058 0.000 0.749 232 L CB -0.653 41.373 42.059 -0.056 0.000 0.893 232 L HN 0.385 nan 8.230 nan 0.000 0.432 233 L N -0.844 120.336 121.223 -0.072 0.000 2.470 233 L HA 0.637 4.975 4.340 -0.002 0.000 0.268 233 L C -1.122 175.703 176.870 -0.075 0.000 0.964 233 L CA 0.177 54.950 54.840 -0.112 0.000 0.839 233 L CB 1.751 43.696 42.059 -0.189 0.000 1.276 233 L HN 0.022 nan 8.230 nan 0.000 0.403 234 S N 2.819 118.496 115.700 -0.038 0.000 2.604 234 S HA 0.675 5.143 4.470 -0.002 0.000 0.296 234 S C -0.250 174.397 174.600 0.079 0.000 1.097 234 S CA 0.117 58.341 58.200 0.040 0.000 0.883 234 S CB 1.170 64.429 63.200 0.098 0.000 1.081 234 S HN 1.061 nan 8.310 nan 0.000 0.448 235 A N 3.127 126.023 122.820 0.128 0.000 2.423 235 A HA 0.259 4.578 4.320 -0.002 0.000 0.246 235 A C 1.126 178.816 177.584 0.175 0.000 1.278 235 A CA -0.037 52.078 52.037 0.130 0.000 0.903 235 A CB -0.625 18.453 19.000 0.131 0.000 0.997 235 A HN 0.969 nan 8.150 nan 0.000 0.510 236 W N 1.456 122.788 121.300 0.053 0.000 2.338 236 W HA -0.161 4.497 4.660 -0.002 0.000 0.304 236 W C 1.431 177.962 176.519 0.021 0.000 1.212 236 W CA 2.085 59.466 57.345 0.060 0.000 1.264 236 W CB 0.114 29.608 29.460 0.057 0.000 1.142 236 W HN 0.247 nan 8.180 nan 0.000 0.512 237 K N -0.073 120.232 120.400 -0.159 0.000 2.459 237 K HA -0.019 4.299 4.320 -0.002 0.000 0.193 237 K C 0.018 176.464 176.600 -0.258 0.000 1.030 237 K CA 0.470 56.528 56.287 -0.381 0.000 1.026 237 K CB 0.036 32.422 32.500 -0.189 0.000 0.809 237 K HN -0.056 nan 8.250 nan 0.000 0.504 238 E N 1.583 121.691 120.200 -0.153 0.000 2.376 238 E HA 0.014 4.363 4.350 -0.002 0.000 0.236 238 E C 0.792 177.317 176.600 -0.125 0.000 0.962 238 E CA -0.071 56.269 56.400 -0.101 0.000 0.768 238 E CB 1.451 31.135 29.700 -0.027 0.000 1.236 238 E HN -0.029 nan 8.360 nan 0.000 0.431 239 V N -0.489 119.279 119.914 -0.244 0.000 2.913 239 V HA -0.116 4.003 4.120 -0.002 0.000 0.260 239 V C 1.025 176.864 176.094 -0.425 0.000 1.098 239 V CA 1.185 63.267 62.300 -0.362 0.000 1.121 239 V CB -0.518 31.020 31.823 -0.476 0.000 0.714 239 V HN 0.506 nan 8.190 nan 0.000 0.487 240 H N -0.071 118.973 119.070 -0.044 0.000 2.549 240 H HA 0.352 4.906 4.556 -0.002 0.000 0.279 240 H C 0.472 175.800 175.328 0.001 0.000 1.018 240 H CA -0.279 55.754 56.048 -0.025 0.000 1.175 240 H CB -0.030 29.715 29.762 -0.030 0.000 1.485 240 H HN 0.488 nan 8.280 nan 0.000 0.543 241 N N 2.487 121.234 118.700 0.079 0.000 2.458 241 N HA -0.025 4.714 4.740 -0.002 0.000 0.258 241 N C -1.562 174.009 175.510 0.101 0.000 1.219 241 N CA -1.159 51.943 53.050 0.085 0.000 0.902 241 N CB 1.332 39.863 38.487 0.074 0.000 1.076 241 N HN -0.054 nan 8.380 nan 0.000 0.455 242 P HA -0.082 nan 4.420 nan 0.000 0.216 242 P C -0.372 177.012 177.300 0.139 0.000 1.150 242 P CA 1.136 64.302 63.100 0.110 0.000 0.837 242 P CB 0.272 32.031 31.700 0.098 0.000 0.786 243 L N 0.085 121.395 121.223 0.146 0.000 2.264 243 L HA 0.233 4.571 4.340 -0.002 0.000 0.289 243 L C 0.621 177.605 176.870 0.191 0.000 1.044 243 L CA -0.476 54.472 54.840 0.179 0.000 0.807 243 L CB 0.738 42.917 42.059 0.199 0.000 1.192 243 L HN -0.003 nan 8.230 nan 0.000 0.425 244 Q N 2.527 122.461 119.800 0.223 0.000 2.378 244 Q HA 0.366 4.705 4.340 -0.002 0.000 0.276 244 Q C -0.280 175.857 176.000 0.228 0.000 1.083 244 Q CA -0.854 55.105 55.803 0.260 0.000 0.856 244 Q CB 1.979 30.950 28.738 0.389 0.000 1.383 244 Q HN 0.396 nan 8.270 nan 0.000 0.458 245 K N -0.791 119.740 120.400 0.218 0.000 3.117 245 K HA -0.153 4.166 4.320 -0.002 0.000 0.269 245 K C -0.852 175.948 176.600 0.333 0.000 1.098 245 K CA 0.207 56.614 56.287 0.199 0.000 0.785 245 K CB -2.315 30.207 32.500 0.037 0.000 1.242 245 K HN 0.562 nan 8.250 nan 0.000 0.491 246 C N 1.302 120.734 119.300 0.220 0.000 2.442 246 C HA 0.574 5.033 4.460 -0.002 0.000 0.362 246 C C 1.317 176.223 174.990 -0.140 0.000 1.242 246 C CA 0.337 59.424 59.018 0.115 0.000 1.741 246 C CB -0.264 27.457 27.740 -0.031 0.000 2.378 246 C HN 0.700 nan 8.230 nan 0.000 0.549 247 G N 0.811 109.467 108.800 -0.241 0.000 2.428 247 G HA2 0.471 4.430 3.960 -0.002 0.000 0.304 247 G HA3 0.471 4.430 3.960 -0.002 0.000 0.304 247 G C -0.674 174.091 174.900 -0.226 0.000 1.303 247 G CA -0.591 44.076 45.100 -0.721 0.000 0.825 247 G HN 0.763 nan 8.290 nan 0.000 0.484 248 H N -1.214 117.738 119.070 -0.198 0.000 2.765 248 H HA 0.048 4.603 4.556 -0.002 0.000 0.332 248 H C 0.462 175.907 175.328 0.196 0.000 1.180 248 H CA 1.155 57.284 56.048 0.135 0.000 1.142 248 H CB -1.054 28.870 29.762 0.270 0.000 1.576 248 H HN 1.402 nan 8.280 nan 0.000 0.420 249 A N 1.566 124.499 122.820 0.188 0.000 2.256 249 A HA 0.811 5.130 4.320 -0.002 0.000 0.318 249 A C 0.043 177.853 177.584 0.377 0.000 1.103 249 A CA 0.099 52.301 52.037 0.275 0.000 0.860 249 A CB 1.267 20.380 19.000 0.188 0.000 1.182 249 A HN 0.896 nan 8.150 nan 0.000 0.501 250 S N -0.216 115.680 115.700 0.327 0.000 2.546 250 S HA 0.643 5.112 4.470 -0.002 0.000 0.272 250 S C -0.982 173.777 174.600 0.264 0.000 1.140 250 S CA -0.601 57.789 58.200 0.317 0.000 0.920 250 S CB 0.698 64.000 63.200 0.170 0.000 1.083 250 S HN 0.620 nan 8.310 nan 0.000 0.476 251 L N 2.379 123.739 121.223 0.230 0.000 2.334 251 L HA 0.791 5.130 4.340 -0.002 0.000 0.277 251 L C -0.422 176.580 176.870 0.219 0.000 1.075 251 L CA -0.753 54.154 54.840 0.113 0.000 0.804 251 L CB 1.630 43.520 42.059 -0.281 0.000 1.174 251 L HN 0.659 nan 8.230 nan 0.000 0.438 252 V N 3.116 123.197 119.914 0.278 0.000 2.925 252 V HA 0.423 4.542 4.120 -0.002 0.000 0.311 252 V C -1.042 175.079 176.094 0.044 0.000 1.104 252 V CA -0.410 62.027 62.300 0.229 0.000 0.954 252 V CB 2.364 34.377 31.823 0.317 0.000 1.022 252 V HN 0.853 nan 8.190 nan 0.000 0.427 253 E N 2.640 122.682 120.200 -0.264 0.000 2.187 253 E HA 0.563 4.912 4.350 -0.002 0.000 0.268 253 E C -0.337 176.133 176.600 -0.217 0.000 0.896 253 E CA -0.462 55.503 56.400 -0.725 0.000 0.766 253 E CB 1.907 30.812 29.700 -1.326 0.000 1.142 253 E HN 0.923 nan 8.360 nan 0.000 0.408 254 T N 0.745 115.236 114.554 -0.104 0.000 2.788 254 T HA -0.010 4.339 4.350 -0.002 0.000 0.280 254 T C 1.481 176.173 174.700 -0.013 0.000 0.984 254 T CA -0.394 61.761 62.100 0.092 0.000 0.972 254 T CB 1.170 70.123 68.868 0.141 0.000 1.039 254 T HN 0.576 nan 8.240 nan 0.000 0.530 255 Q N 1.289 121.107 119.800 0.030 0.000 2.248 255 Q HA -0.213 4.126 4.340 -0.002 0.000 0.208 255 Q C 0.750 176.744 176.000 -0.010 0.000 0.984 255 Q CA 1.978 57.776 55.803 -0.009 0.000 0.875 255 Q CB -0.901 27.836 28.738 -0.002 0.000 0.910 255 Q HN 0.874 nan 8.270 nan 0.000 0.433 256 N N -0.233 118.470 118.700 0.004 0.000 2.275 256 N HA 0.338 5.077 4.740 -0.002 0.000 0.236 256 N C 0.087 175.599 175.510 0.004 0.000 1.154 256 N CA 0.255 53.310 53.050 0.009 0.000 0.866 256 N CB 1.311 39.814 38.487 0.027 0.000 1.093 256 N HN 0.451 nan 8.380 nan 0.000 0.515 257 G N 0.680 109.448 108.800 -0.053 0.000 2.141 257 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.231 257 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.231 257 G C -0.137 174.733 174.900 -0.051 0.000 0.984 257 G CA -0.327 44.725 45.100 -0.078 0.000 0.660 257 G HN 0.329 nan 8.290 nan 0.000 0.525 258 Q N -1.197 118.591 119.800 -0.020 0.000 2.259 258 Q HA 0.550 4.888 4.340 -0.002 0.000 0.246 258 Q C -0.557 175.433 176.000 -0.017 0.000 0.920 258 Q CA -0.361 55.509 55.803 0.112 0.000 0.895 258 Q CB 0.956 29.837 28.738 0.239 0.000 1.220 258 Q HN 0.377 nan 8.270 nan 0.000 0.439 259 W N 1.331 122.695 121.300 0.106 0.000 2.632 259 W HA 0.467 5.126 4.660 -0.002 0.000 0.328 259 W C -0.972 175.427 176.519 -0.199 0.000 1.044 259 W CA -0.249 57.154 57.345 0.097 0.000 1.225 259 W CB 0.944 30.519 29.460 0.192 0.000 1.396 259 W HN 0.505 nan 8.180 nan 0.000 0.499 260 Y N 2.049 122.517 120.300 0.280 0.000 2.581 260 Y HA 0.651 5.199 4.550 -0.002 0.000 0.345 260 Y C -0.917 175.093 175.900 0.184 0.000 1.036 260 Y CA -1.402 56.808 58.100 0.183 0.000 1.042 260 Y CB 1.964 40.492 38.460 0.114 0.000 1.289 260 Y HN 0.161 nan 8.280 nan 0.000 0.471 261 L N 2.281 123.677 121.223 0.289 0.000 2.377 261 L HA 0.843 5.182 4.340 -0.002 0.000 0.270 261 L C -0.653 176.375 176.870 0.263 0.000 0.991 261 L CA -0.454 54.525 54.840 0.231 0.000 0.851 261 L CB 0.839 42.986 42.059 0.146 0.000 1.218 261 L HN 0.705 nan 8.230 nan 0.000 0.420 262 A N 3.677 126.630 122.820 0.223 0.000 2.354 262 A HA 0.671 4.989 4.320 -0.002 0.000 0.269 262 A C -0.767 176.944 177.584 0.212 0.000 1.109 262 A CA 0.183 52.304 52.037 0.139 0.000 0.800 262 A CB -0.021 19.025 19.000 0.078 0.000 1.045 262 A HN 0.999 nan 8.150 nan 0.000 0.489 263 H N -0.917 118.198 119.070 0.074 0.000 3.014 263 H HA 0.579 5.133 4.556 -0.002 0.000 0.337 263 H C -0.898 174.479 175.328 0.082 0.000 1.320 263 H CA -1.069 55.036 56.048 0.095 0.000 1.128 263 H CB 0.251 30.053 29.762 0.067 0.000 1.862 263 H HN 0.769 nan 8.280 nan 0.000 0.536 264 L N -0.493 120.853 121.223 0.205 0.000 2.439 264 L HA 0.839 5.178 4.340 -0.002 0.000 0.261 264 L C 0.048 177.069 176.870 0.252 0.000 1.153 264 L CA -0.086 54.843 54.840 0.149 0.000 0.808 264 L CB 1.464 43.636 42.059 0.189 0.000 1.126 264 L HN 0.947 nan 8.230 nan 0.000 0.460 265 T N 0.412 115.062 114.554 0.159 0.000 2.942 265 T HA 0.719 5.068 4.350 -0.002 0.000 0.327 265 T C -0.637 174.157 174.700 0.157 0.000 1.360 265 T CA -0.068 62.152 62.100 0.200 0.000 1.055 265 T CB 1.107 70.089 68.868 0.190 0.000 1.261 265 T HN 1.199 nan 8.240 nan 0.000 0.485 266 G N 2.176 111.077 108.800 0.168 0.000 2.416 266 G HA2 0.661 4.620 3.960 -0.002 0.000 0.329 266 G HA3 0.661 4.620 3.960 -0.002 0.000 0.329 266 G C -1.035 174.006 174.900 0.236 0.000 1.173 266 G CA -0.741 44.467 45.100 0.180 0.000 0.929 266 G HN 0.724 nan 8.290 nan 0.000 0.475 267 R N 2.724 123.398 120.500 0.290 0.000 2.312 267 R HA 0.291 4.630 4.340 -0.002 0.000 0.310 267 R C -2.488 174.025 176.300 0.355 0.000 1.064 267 R CA -1.464 54.832 56.100 0.327 0.000 0.983 267 R CB 2.098 32.644 30.300 0.411 0.000 1.139 267 R HN 0.399 nan 8.270 nan 0.000 0.536 268 P HA 0.048 nan 4.420 nan 0.000 0.274 268 P C -0.034 177.309 177.300 0.071 0.000 1.231 268 P CA -0.290 62.949 63.100 0.232 0.000 0.790 268 P CB 0.916 32.735 31.700 0.198 0.000 0.951 269 L N 3.378 124.661 121.223 0.099 0.000 2.483 269 L HA 0.122 4.461 4.340 -0.002 0.000 0.276 269 L C -1.691 175.163 176.870 -0.027 0.000 1.213 269 L CA -1.496 53.319 54.840 -0.042 0.000 0.843 269 L CB -0.804 41.335 42.059 0.133 0.000 1.107 269 L HN 0.268 nan 8.230 nan 0.000 0.487 270 P HA 0.010 nan 4.420 nan 0.000 0.264 270 P C -0.623 176.629 177.300 -0.081 0.000 1.183 270 P CA -0.016 63.041 63.100 -0.073 0.000 0.763 270 P CB 0.584 32.229 31.700 -0.091 0.000 0.807 271 A N 5.706 128.469 122.820 -0.094 0.000 2.346 271 A HA 0.437 4.755 4.320 -0.002 0.000 0.252 271 A C -1.970 175.398 177.584 -0.360 0.000 1.089 271 A CA -1.071 50.857 52.037 -0.181 0.000 0.797 271 A CB -1.281 17.653 19.000 -0.110 0.000 1.047 271 A HN 0.422 nan 8.150 nan 0.000 0.494 272 P HA 0.273 nan 4.420 nan 0.000 0.267 272 P C -0.211 176.699 177.300 -0.650 0.000 1.200 272 P CA 0.365 62.976 63.100 -0.816 0.000 0.772 272 P CB 0.329 31.187 31.700 -1.402 0.000 0.855 273 A N 2.338 124.943 122.820 -0.359 0.000 2.540 273 A HA 0.412 4.731 4.320 -0.002 0.000 0.239 273 A C 1.569 179.104 177.584 -0.082 0.000 1.061 273 A CA 0.696 52.625 52.037 -0.180 0.000 0.758 273 A CB -1.284 17.649 19.000 -0.112 0.000 0.991 273 A HN 0.912 nan 8.150 nan 0.000 0.502 274 G N 0.657 109.457 108.800 0.001 0.000 2.179 274 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.260 274 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.260 274 G C 0.048 175.065 174.900 0.196 0.000 0.977 274 G CA 0.332 45.483 45.100 0.085 0.000 0.641 274 G HN 0.632 nan 8.290 nan 0.000 0.533 275 F N 1.759 121.623 119.950 -0.142 0.000 2.450 275 F HA 0.480 5.006 4.527 -0.002 0.000 0.339 275 F C -1.384 174.344 175.800 -0.120 0.000 1.146 275 F CA -2.621 55.253 58.000 -0.211 0.000 1.267 275 F CB -0.007 38.730 39.000 -0.439 0.000 1.178 275 F HN -0.137 nan 8.300 nan 0.000 0.585 276 P HA 0.066 nan 4.420 nan 0.000 0.266 276 P C 0.511 177.837 177.300 0.042 0.000 1.215 276 P CA 0.126 63.248 63.100 0.037 0.000 0.763 276 P CB 0.468 32.176 31.700 0.014 0.000 0.806 277 S N 3.760 119.464 115.700 0.007 0.000 2.419 277 S HA -0.167 4.302 4.470 -0.002 0.000 0.233 277 S C 1.472 175.978 174.600 -0.156 0.000 1.016 277 S CA 0.688 58.848 58.200 -0.067 0.000 0.974 277 S CB -0.417 62.740 63.200 -0.071 0.000 0.786 277 S HN 0.373 nan 8.310 nan 0.000 0.492 278 R N 1.231 121.658 120.500 -0.122 0.000 2.276 278 R HA 0.175 4.513 4.340 -0.002 0.000 0.203 278 R C 0.655 176.875 176.300 -0.134 0.000 1.017 278 R CA 0.610 56.615 56.100 -0.157 0.000 1.010 278 R CB -0.109 30.111 30.300 -0.133 0.000 0.900 278 R HN 0.572 nan 8.270 nan 0.000 0.469 279 E N 1.161 121.314 120.200 -0.078 0.000 2.594 279 E HA 0.018 4.367 4.350 -0.002 0.000 0.300 279 E C 0.597 177.094 176.600 -0.172 0.000 1.568 279 E CA -0.165 56.185 56.400 -0.083 0.000 1.811 279 E CB 0.244 29.955 29.700 0.020 0.000 1.458 279 E HN 0.229 nan 8.360 nan 0.000 0.470 280 R N 0.438 120.759 120.500 -0.298 0.000 2.096 280 R HA -0.158 4.181 4.340 -0.002 0.000 0.235 280 R C 1.468 177.482 176.300 -0.477 0.000 1.127 280 R CA 1.143 56.909 56.100 -0.557 0.000 0.968 280 R CB 0.015 29.662 30.300 -1.089 0.000 0.861 280 R HN 0.136 nan 8.270 nan 0.000 0.440 281 E N 0.318 120.360 120.200 -0.264 0.000 2.333 281 E HA -0.175 4.174 4.350 -0.002 0.000 0.198 281 E C 1.687 178.145 176.600 -0.237 0.000 1.007 281 E CA 1.035 57.367 56.400 -0.114 0.000 0.845 281 E CB 0.126 29.811 29.700 -0.025 0.000 0.766 281 E HN 0.272 nan 8.360 nan 0.000 0.507 282 Q N -1.376 118.198 119.800 -0.376 0.000 2.349 282 Q HA 0.109 4.448 4.340 -0.002 0.000 0.209 282 Q C 1.029 176.651 176.000 -0.629 0.000 0.920 282 Q CA 0.913 56.392 55.803 -0.540 0.000 0.901 282 Q CB 0.477 28.726 28.738 -0.815 0.000 1.021 282 Q HN 0.338 nan 8.270 nan 0.000 0.519 283 H N -1.802 117.118 119.070 -0.249 0.000 3.233 283 H HA 0.547 5.101 4.556 -0.002 0.000 0.263 283 H C -0.539 174.594 175.328 -0.324 0.000 1.168 283 H CA 0.233 56.191 56.048 -0.150 0.000 1.159 283 H CB 0.771 30.574 29.762 0.068 0.000 1.593 283 H HN 0.046 nan 8.280 nan 0.000 0.580 284 A N 1.462 124.017 122.820 -0.441 0.000 2.280 284 A HA 0.534 4.853 4.320 -0.002 0.000 0.320 284 A C -1.034 176.384 177.584 -0.277 0.000 1.366 284 A CA -0.310 51.574 52.037 -0.255 0.000 0.938 284 A CB -0.439 18.386 19.000 -0.291 0.000 1.157 284 A HN 0.080 nan 8.150 nan 0.000 0.536 285 F N 1.043 121.124 119.950 0.219 0.000 2.482 285 F HA 0.398 4.924 4.527 -0.002 0.000 0.331 285 F C 0.146 176.122 175.800 0.294 0.000 1.115 285 F CA -0.595 57.572 58.000 0.278 0.000 0.955 285 F CB 2.029 41.233 39.000 0.341 0.000 1.136 285 F HN 0.422 nan 8.300 nan 0.000 0.452 286 C N 5.292 124.857 119.300 0.442 0.000 2.248 286 C HA 0.234 4.693 4.460 -0.002 0.000 0.320 286 C C -1.076 174.121 174.990 0.346 0.000 1.065 286 C CA -1.180 58.073 59.018 0.392 0.000 1.558 286 C CB -0.052 27.869 27.740 0.302 0.000 1.787 286 C HN 0.587 nan 8.230 nan 0.000 0.426 287 P HA -0.052 nan 4.420 nan 0.000 0.223 287 P C 0.997 178.367 177.300 0.116 0.000 1.151 287 P CA 0.909 64.120 63.100 0.186 0.000 0.787 287 P CB 0.313 32.142 31.700 0.214 0.000 0.788 288 L N -1.031 120.303 121.223 0.185 0.000 2.599 288 L HA 0.257 4.596 4.340 -0.002 0.000 0.230 288 L C 1.662 178.598 176.870 0.111 0.000 1.141 288 L CA 0.921 55.809 54.840 0.080 0.000 0.877 288 L CB -1.420 40.603 42.059 -0.061 0.000 1.009 288 L HN 0.125 nan 8.230 nan 0.000 0.447 289 G N 0.349 109.249 108.800 0.167 0.000 2.552 289 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.265 289 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.265 289 G C 0.116 175.121 174.900 0.175 0.000 1.234 289 G CA -0.224 44.987 45.100 0.184 0.000 0.944 289 G HN 0.290 nan 8.290 nan 0.000 0.568 290 R N 1.201 121.810 120.500 0.181 0.000 2.294 290 R HA 0.535 4.874 4.340 -0.002 0.000 0.319 290 R C 0.034 176.398 176.300 0.107 0.000 0.984 290 R CA -0.406 55.779 56.100 0.142 0.000 0.861 290 R CB 1.472 31.849 30.300 0.127 0.000 1.104 290 R HN 0.644 nan 8.270 nan 0.000 0.451 291 E N 0.828 121.061 120.200 0.056 0.000 2.281 291 E HA 0.345 4.694 4.350 -0.002 0.000 0.257 291 E C -0.591 175.960 176.600 -0.081 0.000 0.971 291 E CA -0.888 55.498 56.400 -0.024 0.000 0.839 291 E CB 1.829 31.520 29.700 -0.016 0.000 1.238 291 E HN 0.280 nan 8.360 nan 0.000 0.412 292 T N 0.862 115.310 114.554 -0.177 0.000 2.779 292 T HA 0.576 4.924 4.350 -0.002 0.000 0.280 292 T C -0.753 173.761 174.700 -0.310 0.000 0.987 292 T CA -0.520 61.427 62.100 -0.255 0.000 0.966 292 T CB 1.169 69.848 68.868 -0.316 0.000 0.933 292 T HN 0.509 nan 8.240 nan 0.000 0.442 293 A N 3.537 126.105 122.820 -0.419 0.000 2.350 293 A HA 0.938 5.257 4.320 -0.002 0.000 0.318 293 A C -0.852 176.526 177.584 -0.342 0.000 1.132 293 A CA -0.809 50.989 52.037 -0.398 0.000 0.811 293 A CB 0.923 19.663 19.000 -0.434 0.000 1.313 293 A HN 0.827 nan 8.150 nan 0.000 0.454 294 I N 1.069 121.581 120.570 -0.097 0.000 2.499 294 I HA 0.305 4.473 4.170 -0.002 0.000 0.288 294 I C -0.768 175.475 176.117 0.210 0.000 1.048 294 I CA -0.657 60.696 61.300 0.087 0.000 1.062 294 I CB 2.042 40.100 38.000 0.097 0.000 1.238 294 I HN 0.560 nan 8.210 nan 0.000 0.426 295 Q N 4.583 124.553 119.800 0.284 0.000 2.248 295 Q HA 0.470 4.809 4.340 -0.002 0.000 0.263 295 Q C -0.671 175.439 176.000 0.183 0.000 1.007 295 Q CA -0.820 55.116 55.803 0.221 0.000 0.877 295 Q CB 2.516 31.344 28.738 0.149 0.000 1.315 295 Q HN 0.469 nan 8.270 nan 0.000 0.454 296 K N 1.270 121.690 120.400 0.033 0.000 2.144 296 K HA 0.416 4.735 4.320 -0.002 0.000 0.270 296 K C -0.646 175.816 176.600 -0.231 0.000 1.005 296 K CA -0.408 55.694 56.287 -0.309 0.000 0.932 296 K CB 0.670 33.023 32.500 -0.246 0.000 1.021 296 K HN 0.422 nan 8.250 nan 0.000 0.462 297 I N 3.149 123.542 120.570 -0.294 0.000 2.474 297 I HA 0.299 4.468 4.170 -0.002 0.000 0.294 297 I C -0.239 175.765 176.117 -0.189 0.000 1.005 297 I CA -0.518 60.640 61.300 -0.236 0.000 1.113 297 I CB 1.821 39.683 38.000 -0.229 0.000 1.289 297 I HN 0.771 nan 8.210 nan 0.000 0.436 298 E N 3.837 123.899 120.200 -0.229 0.000 2.320 298 E HA 0.476 4.825 4.350 -0.002 0.000 0.264 298 E C -1.717 174.721 176.600 -0.270 0.000 0.923 298 E CA -0.611 55.722 56.400 -0.110 0.000 0.796 298 E CB 2.403 32.083 29.700 -0.033 0.000 1.262 298 E HN 0.349 nan 8.360 nan 0.000 0.428 299 W N 0.972 122.207 121.300 -0.108 0.000 2.632 299 W HA 0.379 5.037 4.660 -0.002 0.000 0.328 299 W C -0.574 175.915 176.519 -0.050 0.000 1.044 299 W CA -0.310 56.959 57.345 -0.126 0.000 1.225 299 W CB 1.589 30.913 29.460 -0.227 0.000 1.396 299 W HN 0.234 nan 8.180 nan 0.000 0.499 300 Q N 2.655 122.583 119.800 0.214 0.000 2.269 300 Q HA 0.175 4.514 4.340 -0.002 0.000 0.263 300 Q C -0.955 175.171 176.000 0.210 0.000 0.983 300 Q CA -0.767 55.135 55.803 0.165 0.000 0.777 300 Q CB 2.252 31.059 28.738 0.114 0.000 1.273 300 Q HN 0.502 nan 8.270 nan 0.000 0.440 301 D N 1.612 122.100 120.400 0.145 0.000 2.772 301 D HA -0.197 4.442 4.640 -0.002 0.000 0.233 301 D C 0.731 177.042 176.300 0.018 0.000 1.143 301 D CA 1.792 55.859 54.000 0.111 0.000 0.700 301 D CB -1.075 39.832 40.800 0.179 0.000 1.076 301 D HN 1.151 nan 8.370 nan 0.000 0.430 302 G N -1.477 107.344 108.800 0.036 0.000 2.143 302 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.248 302 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.248 302 G C -0.047 174.864 174.900 0.019 0.000 0.991 302 G CA 0.451 45.520 45.100 -0.051 0.000 0.689 302 G HN 0.380 nan 8.290 nan 0.000 0.522 303 W N 0.477 121.984 121.300 0.346 0.000 2.736 303 W HA 0.591 5.250 4.660 -0.002 0.000 0.335 303 W C -2.016 174.332 176.519 -0.285 0.000 1.059 303 W CA -2.604 54.821 57.345 0.132 0.000 1.226 303 W CB 2.045 31.541 29.460 0.060 0.000 1.416 303 W HN -0.041 nan 8.180 nan 0.000 0.505 304 P HA 0.351 nan 4.420 nan 0.000 0.281 304 P C -1.025 175.999 177.300 -0.459 0.000 1.249 304 P CA -0.144 62.294 63.100 -1.102 0.000 0.810 304 P CB 2.044 32.929 31.700 -1.359 0.000 1.008 305 V N 2.200 121.861 119.914 -0.422 0.000 2.668 305 V HA 0.139 4.258 4.120 -0.002 0.000 0.304 305 V C 0.128 176.098 176.094 -0.207 0.000 1.071 305 V CA -0.927 61.238 62.300 -0.226 0.000 0.894 305 V CB 2.270 34.008 31.823 -0.140 0.000 1.008 305 V HN 0.242 nan 8.190 nan 0.000 0.425 306 V N 5.281 125.104 119.914 -0.152 0.000 2.446 306 V HA 0.101 4.219 4.120 -0.002 0.000 0.276 306 V C 0.508 176.553 176.094 -0.082 0.000 1.030 306 V CA -0.127 62.104 62.300 -0.115 0.000 1.033 306 V CB 1.289 33.056 31.823 -0.093 0.000 0.993 306 V HN 0.640 nan 8.190 nan 0.000 0.477 307 V N 5.726 125.594 119.914 -0.076 0.000 2.599 307 V HA 0.372 4.490 4.120 -0.002 0.000 0.300 307 V C 1.484 177.567 176.094 -0.018 0.000 1.034 307 V CA 1.501 63.774 62.300 -0.045 0.000 1.115 307 V CB 0.158 31.956 31.823 -0.042 0.000 0.934 307 V HN 1.272 nan 8.190 nan 0.000 0.485 308 G N 3.054 111.846 108.800 -0.013 0.000 2.195 308 G HA2 0.162 4.121 3.960 -0.002 0.000 0.246 308 G HA3 0.162 4.121 3.960 -0.002 0.000 0.246 308 G C 0.776 175.673 174.900 -0.006 0.000 0.984 308 G CA -0.056 45.043 45.100 -0.001 0.000 0.633 308 G HN 2.438 nan 8.290 nan 0.000 0.525 309 G N -1.041 107.747 108.800 -0.020 0.000 2.539 309 G HA2 0.390 4.349 3.960 -0.002 0.000 0.686 309 G HA3 0.390 4.349 3.960 -0.002 0.000 0.686 309 G C 0.450 175.331 174.900 -0.033 0.000 1.258 309 G CA 0.596 45.681 45.100 -0.025 0.000 0.846 309 G HN 1.526 nan 8.290 nan 0.000 0.647 310 Q N -0.079 119.697 119.800 -0.039 0.000 2.364 310 Q HA -0.143 4.195 4.340 -0.002 0.000 0.207 310 Q C 2.008 177.982 176.000 -0.043 0.000 0.970 310 Q CA 1.788 57.561 55.803 -0.050 0.000 0.888 310 Q CB -0.077 28.633 28.738 -0.046 0.000 0.951 310 Q HN 0.772 nan 8.270 nan 0.000 0.469 311 Q N 1.593 121.383 119.800 -0.016 0.000 2.297 311 Q HA 0.052 4.390 4.340 -0.002 0.000 0.204 311 Q C 0.609 176.613 176.000 0.006 0.000 0.962 311 Q CA 1.367 57.173 55.803 0.005 0.000 0.879 311 Q CB -0.357 28.394 28.738 0.022 0.000 0.947 311 Q HN 0.391 nan 8.270 nan 0.000 0.462 312 G N 0.504 109.302 108.800 -0.004 0.000 2.879 312 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.686 312 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.686 312 G C -0.883 174.067 174.900 0.084 0.000 1.115 312 G CA -0.069 45.053 45.100 0.036 0.000 0.770 312 G HN 0.318 nan 8.290 nan 0.000 0.601 313 S N 1.096 116.856 115.700 0.100 0.000 2.568 313 S HA 0.632 5.100 4.470 -0.002 0.000 0.302 313 S C 1.723 176.383 174.600 0.101 0.000 1.082 313 S CA -0.633 57.619 58.200 0.087 0.000 1.009 313 S CB 1.896 65.135 63.200 0.066 0.000 1.069 313 S HN 0.617 nan 8.310 nan 0.000 0.500 314 L N 0.951 122.224 121.223 0.084 0.000 2.027 314 L HA 0.089 4.428 4.340 -0.002 0.000 0.206 314 L C 1.157 178.067 176.870 0.067 0.000 1.074 314 L CA 1.260 56.147 54.840 0.078 0.000 0.745 314 L CB -0.013 42.088 42.059 0.071 0.000 0.898 314 L HN 0.637 nan 8.230 nan 0.000 0.433 315 E N 0.181 120.418 120.200 0.061 0.000 2.151 315 E HA 0.443 4.792 4.350 -0.002 0.000 0.275 315 E C -1.485 175.154 176.600 0.064 0.000 0.936 315 E CA -0.337 56.096 56.400 0.053 0.000 0.777 315 E CB 1.741 31.466 29.700 0.042 0.000 1.108 315 E HN -0.187 nan 8.360 nan 0.000 0.401 316 V N 4.086 124.044 119.914 0.074 0.000 2.709 316 V HA 0.172 4.290 4.120 -0.002 0.000 0.308 316 V C -0.255 175.906 176.094 0.112 0.000 1.062 316 V CA -0.942 61.422 62.300 0.106 0.000 0.901 316 V CB 1.796 33.710 31.823 0.152 0.000 1.003 316 V HN 0.769 nan 8.190 nan 0.000 0.425 317 E N 3.051 123.326 120.200 0.125 0.000 2.415 317 E HA 0.326 4.675 4.350 -0.002 0.000 0.260 317 E C 0.313 177.017 176.600 0.174 0.000 1.016 317 E CA -0.131 56.342 56.400 0.122 0.000 0.924 317 E CB 0.919 30.685 29.700 0.111 0.000 0.961 317 E HN 0.877 nan 8.360 nan 0.000 0.459 318 A N 6.316 129.179 122.820 0.072 0.000 2.425 318 A HA 0.269 4.588 4.320 -0.002 0.000 0.242 318 A C -2.073 175.526 177.584 0.026 0.000 1.077 318 A CA -1.123 50.904 52.037 -0.016 0.000 0.781 318 A CB -0.030 18.932 19.000 -0.064 0.000 1.020 318 A HN 0.590 nan 8.150 nan 0.000 0.494 319 P HA 0.058 nan 4.420 nan 0.000 0.272 319 P C -0.664 176.634 177.300 -0.003 0.000 1.230 319 P CA -0.163 62.931 63.100 -0.010 0.000 0.788 319 P CB 0.459 32.038 31.700 -0.202 0.000 0.949 320 D N 1.569 121.995 120.400 0.043 0.000 2.608 320 D HA 0.242 4.880 4.640 -0.002 0.000 0.224 320 D C -0.611 175.692 176.300 0.006 0.000 1.123 320 D CA 0.264 54.279 54.000 0.025 0.000 1.030 320 D CB -1.176 39.650 40.800 0.043 0.000 1.093 320 D HN 0.213 nan 8.370 nan 0.000 0.497 321 L N 2.159 123.369 121.223 -0.022 0.000 2.409 321 L HA 0.494 4.832 4.340 -0.002 0.000 0.262 321 L C -2.119 174.724 176.870 -0.045 0.000 0.992 321 L CA -2.182 52.641 54.840 -0.029 0.000 0.817 321 L CB 2.209 44.241 42.059 -0.045 0.000 1.350 321 L HN 0.019 nan 8.230 nan 0.000 0.411 322 P HA 0.114 nan 4.420 nan 0.000 0.268 322 P C -1.234 176.011 177.300 -0.092 0.000 1.204 322 P CA -0.187 62.875 63.100 -0.063 0.000 0.768 322 P CB 0.445 32.109 31.700 -0.061 0.000 0.842 323 Q N 1.544 121.282 119.800 -0.104 0.000 2.230 323 Q HA 0.401 4.740 4.340 -0.002 0.000 0.248 323 Q C -0.337 175.506 176.000 -0.262 0.000 0.915 323 Q CA -0.464 55.264 55.803 -0.126 0.000 0.900 323 Q CB 1.703 30.419 28.738 -0.036 0.000 1.229 323 Q HN 0.425 nan 8.270 nan 0.000 0.439 324 Q N 1.543 121.096 119.800 -0.411 0.000 2.268 324 Q HA 0.242 4.580 4.340 -0.002 0.000 0.266 324 Q C -1.442 173.861 176.000 -1.162 0.000 1.006 324 Q CA -0.234 55.142 55.803 -0.711 0.000 0.824 324 Q CB 1.790 30.099 28.738 -0.714 0.000 1.306 324 Q HN 0.570 nan 8.270 nan 0.000 0.424 325 E N 2.134 121.638 120.200 -1.160 0.000 2.250 325 E HA 0.381 4.730 4.350 -0.002 0.000 0.265 325 E C -1.162 174.759 176.600 -1.130 0.000 1.033 325 E CA -0.437 55.270 56.400 -1.156 0.000 0.888 325 E CB 1.238 30.482 29.700 -0.761 0.000 1.151 325 E HN 0.411 nan 8.360 nan 0.000 0.412 326 W N 0.049 121.186 121.300 -0.271 0.000 2.706 326 W HA 0.547 5.205 4.660 -0.002 0.000 0.346 326 W C -0.271 176.170 176.519 -0.130 0.000 1.071 326 W CA -1.013 56.173 57.345 -0.265 0.000 1.206 326 W CB 1.147 30.341 29.460 -0.443 0.000 1.413 326 W HN 0.476 nan 8.180 nan 0.000 0.542 327 A N 3.614 126.537 122.820 0.172 0.000 2.462 327 A HA 0.411 4.730 4.320 -0.002 0.000 0.243 327 A C -1.925 175.743 177.584 0.139 0.000 1.076 327 A CA -0.955 51.146 52.037 0.107 0.000 0.773 327 A CB -0.713 18.344 19.000 0.095 0.000 1.010 327 A HN 0.406 nan 8.150 nan 0.000 0.493 328 P HA 0.074 nan 4.420 nan 0.000 0.267 328 P C 0.722 178.062 177.300 0.066 0.000 1.200 328 P CA 0.338 63.463 63.100 0.042 0.000 0.772 328 P CB 0.318 31.946 31.700 -0.119 0.000 0.855 329 T N -1.555 113.078 114.554 0.131 0.000 3.122 329 T HA 0.221 4.569 4.350 -0.002 0.000 0.250 329 T C 0.302 175.096 174.700 0.156 0.000 1.067 329 T CA -0.056 62.122 62.100 0.129 0.000 0.966 329 T CB -0.914 68.025 68.868 0.119 0.000 1.002 329 T HN 0.568 nan 8.240 nan 0.000 0.542 330 Y N -1.203 119.089 120.300 -0.013 0.000 2.625 330 Y HA 0.784 5.332 4.550 -0.002 0.000 0.338 330 Y C -1.280 174.616 175.900 -0.007 0.000 1.123 330 Y CA -1.524 56.551 58.100 -0.043 0.000 1.046 330 Y CB 1.183 39.579 38.460 -0.107 0.000 1.299 330 Y HN -0.066 nan 8.280 nan 0.000 0.464 331 E N 1.522 121.646 120.200 -0.126 0.000 2.191 331 E HA 0.127 4.475 4.350 -0.002 0.000 0.274 331 E C 0.112 176.706 176.600 -0.010 0.000 0.948 331 E CA -0.658 55.644 56.400 -0.164 0.000 0.802 331 E CB 2.307 31.976 29.700 -0.051 0.000 1.137 331 E HN 0.892 nan 8.360 nan 0.000 0.397 332 E N 3.005 123.168 120.200 -0.062 0.000 2.097 332 E HA -0.225 4.123 4.350 -0.002 0.000 0.196 332 E C 0.418 177.090 176.600 0.121 0.000 1.000 332 E CA 1.152 57.608 56.400 0.095 0.000 0.804 332 E CB 0.322 30.023 29.700 0.002 0.000 0.740 332 E HN 0.255 nan 8.360 nan 0.000 0.454 333 R N 0.945 121.474 120.500 0.048 0.000 2.310 333 R HA 0.097 4.436 4.340 -0.002 0.000 0.324 333 R C -1.470 174.853 176.300 0.040 0.000 0.955 333 R CA -0.542 55.585 56.100 0.044 0.000 0.830 333 R CB 1.083 31.357 30.300 -0.044 0.000 1.154 333 R HN -0.059 nan 8.270 nan 0.000 0.458 334 D N 2.945 123.380 120.400 0.059 0.000 2.359 334 D HA 0.079 4.717 4.640 -0.002 0.000 0.230 334 D C -0.336 175.854 176.300 -0.183 0.000 1.118 334 D CA -0.226 53.732 54.000 -0.070 0.000 0.844 334 D CB 1.317 42.058 40.800 -0.097 0.000 1.059 334 D HN 0.518 nan 8.370 nan 0.000 0.493 335 D N 3.459 123.806 120.400 -0.088 0.000 2.319 335 D HA -0.007 4.631 4.640 -0.002 0.000 0.230 335 D C 0.308 176.647 176.300 0.065 0.000 1.094 335 D CA -0.110 53.887 54.000 -0.005 0.000 0.856 335 D CB -0.168 40.646 40.800 0.023 0.000 0.915 335 D HN 0.531 nan 8.370 nan 0.000 0.517 336 F N 1.169 121.202 119.950 0.138 0.000 3.067 336 F HA -0.239 4.287 4.527 -0.002 0.000 0.279 336 F C 1.147 176.998 175.800 0.085 0.000 0.945 336 F CA 0.253 58.321 58.000 0.112 0.000 0.948 336 F CB -1.168 37.895 39.000 0.105 0.000 0.898 336 F HN 0.124 nan 8.300 nan 0.000 0.746 337 D N -0.919 119.591 120.400 0.185 0.000 2.350 337 D HA 0.071 4.710 4.640 -0.002 0.000 0.213 337 D C 0.642 177.021 176.300 0.132 0.000 1.031 337 D CA 0.260 54.343 54.000 0.137 0.000 0.861 337 D CB 0.278 41.131 40.800 0.088 0.000 0.926 337 D HN 0.192 nan 8.370 nan 0.000 0.520 338 K N 1.091 121.580 120.400 0.150 0.000 2.098 338 K HA 0.183 4.501 4.320 -0.002 0.000 0.261 338 K C 0.568 177.257 176.600 0.148 0.000 0.987 338 K CA -0.378 55.987 56.287 0.132 0.000 0.916 338 K CB 1.358 33.933 32.500 0.124 0.000 1.039 338 K HN -0.146 nan 8.250 nan 0.000 0.455 339 D N -1.279 119.194 120.400 0.123 0.000 2.347 339 D HA -0.074 4.564 4.640 -0.002 0.000 0.215 339 D C -0.029 176.349 176.300 0.131 0.000 0.976 339 D CA 0.320 54.394 54.000 0.123 0.000 0.884 339 D CB -0.204 40.657 40.800 0.102 0.000 0.915 339 D HN 0.468 nan 8.370 nan 0.000 0.526 340 T N -1.882 112.747 114.554 0.125 0.000 2.863 340 T HA 0.496 4.845 4.350 -0.002 0.000 0.285 340 T C -0.343 174.428 174.700 0.119 0.000 1.009 340 T CA -1.231 60.939 62.100 0.117 0.000 0.989 340 T CB 1.985 70.911 68.868 0.097 0.000 1.004 340 T HN 0.005 nan 8.240 nan 0.000 0.455 341 L N 3.273 124.541 121.223 0.075 0.000 2.410 341 L HA 0.294 4.633 4.340 -0.002 0.000 0.273 341 L C 0.790 177.749 176.870 0.147 0.000 1.152 341 L CA -0.086 54.798 54.840 0.073 0.000 0.855 341 L CB 0.173 42.112 42.059 -0.199 0.000 1.129 341 L HN 0.853 nan 8.230 nan 0.000 0.463 342 N N 3.995 122.848 118.700 0.254 0.000 2.293 342 N HA -0.170 4.568 4.740 -0.002 0.000 0.253 342 N C 1.330 176.855 175.510 0.025 0.000 1.248 342 N CA 0.408 53.516 53.050 0.098 0.000 0.845 342 N CB 0.444 38.898 38.487 -0.054 0.000 1.073 342 N HN 0.880 nan 8.380 nan 0.000 0.464 343 I N 3.432 123.999 120.570 -0.006 0.000 2.530 343 I HA -0.254 3.914 4.170 -0.002 0.000 0.257 343 I C 1.336 177.417 176.117 -0.059 0.000 1.179 343 I CA 1.022 62.319 61.300 -0.006 0.000 1.440 343 I CB -0.052 37.959 38.000 0.018 0.000 1.087 343 I HN 0.534 nan 8.210 nan 0.000 0.440 344 N N 0.167 118.755 118.700 -0.186 0.000 2.515 344 N HA 0.001 4.740 4.740 -0.002 0.000 0.185 344 N C -0.074 175.214 175.510 -0.370 0.000 1.109 344 N CA 0.439 53.296 53.050 -0.322 0.000 0.903 344 N CB 0.110 38.309 38.487 -0.480 0.000 0.969 344 N HN 0.245 nan 8.380 nan 0.000 0.450 345 F N 1.219 121.057 119.950 -0.187 0.000 2.394 345 F HA 0.288 4.814 4.527 -0.002 0.000 0.340 345 F C 0.796 176.507 175.800 -0.148 0.000 1.105 345 F CA -0.659 57.221 58.000 -0.200 0.000 1.124 345 F CB 1.193 40.053 39.000 -0.233 0.000 1.145 345 F HN -0.283 nan 8.300 nan 0.000 0.505 346 Q N 0.822 120.713 119.800 0.151 0.000 2.458 346 Q HA 0.471 4.809 4.340 -0.002 0.000 0.282 346 Q C -0.700 175.437 176.000 0.229 0.000 1.106 346 Q CA -1.099 54.805 55.803 0.168 0.000 0.814 346 Q CB 2.708 31.594 28.738 0.246 0.000 1.425 346 Q HN 0.711 nan 8.270 nan 0.000 0.437 347 T N -1.914 112.782 114.554 0.237 0.000 2.948 347 T HA 0.623 4.972 4.350 -0.002 0.000 0.285 347 T C -0.122 174.595 174.700 0.029 0.000 1.019 347 T CA -0.863 61.311 62.100 0.123 0.000 1.013 347 T CB 0.577 69.514 68.868 0.116 0.000 1.117 347 T HN 0.358 nan 8.240 nan 0.000 0.533 348 L N 2.308 123.369 121.223 -0.270 0.000 2.278 348 L HA 0.455 4.794 4.340 -0.002 0.000 0.287 348 L C 1.338 178.049 176.870 -0.266 0.000 1.072 348 L CA -0.429 54.111 54.840 -0.500 0.000 0.819 348 L CB 0.258 41.931 42.059 -0.643 0.000 1.176 348 L HN 0.851 nan 8.230 nan 0.000 0.435 349 R N 1.229 121.623 120.500 -0.175 0.000 2.902 349 R HA -0.243 4.096 4.340 -0.002 0.000 0.237 349 R C 0.161 176.331 176.300 -0.217 0.000 0.777 349 R CA 2.050 58.077 56.100 -0.122 0.000 1.747 349 R CB -1.295 28.887 30.300 -0.198 0.000 1.248 349 R HN 0.716 nan 8.270 nan 0.000 0.577 350 I N -1.226 119.130 120.570 -0.357 0.000 2.846 350 I HA 0.637 4.805 4.170 -0.002 0.000 0.307 350 I C -2.616 173.028 176.117 -0.788 0.000 1.053 350 I CA -2.947 57.993 61.300 -0.600 0.000 1.050 350 I CB 2.056 39.875 38.000 -0.301 0.000 1.239 350 I HN -0.277 nan 8.210 nan 0.000 0.439 351 P HA 0.061 nan 4.420 nan 0.000 0.269 351 P C -0.762 176.503 177.300 -0.059 0.000 1.209 351 P CA 0.133 62.984 63.100 -0.414 0.000 0.776 351 P CB 0.246 31.816 31.700 -0.217 0.000 0.876 352 F N 2.673 122.615 119.950 -0.012 0.000 2.538 352 F HA 0.297 4.822 4.527 -0.002 0.000 0.371 352 F C 0.554 176.363 175.800 0.015 0.000 1.087 352 F CA 1.015 59.017 58.000 0.003 0.000 1.250 352 F CB 0.143 39.157 39.000 0.022 0.000 1.110 352 F HN 0.410 nan 8.300 nan 0.000 0.570 353 S N 3.029 118.343 115.700 -0.644 0.000 2.625 353 S HA 0.292 4.761 4.470 -0.002 0.000 0.271 353 S C 0.255 174.551 174.600 -0.507 0.000 1.161 353 S CA -0.750 57.208 58.200 -0.404 0.000 0.820 353 S CB 1.419 64.513 63.200 -0.176 0.000 1.137 353 S HN 0.553 nan 8.310 nan 0.000 0.470 354 E N 0.188 120.247 120.200 -0.234 0.000 2.265 354 E HA -0.113 4.236 4.350 -0.002 0.000 0.196 354 E C 1.529 178.106 176.600 -0.038 0.000 0.996 354 E CA 1.610 57.944 56.400 -0.111 0.000 0.832 354 E CB -0.417 29.259 29.700 -0.039 0.000 0.756 354 E HN 0.781 nan 8.360 nan 0.000 0.491 355 H N -0.488 118.488 119.070 -0.156 0.000 2.352 355 H HA -0.050 4.505 4.556 -0.002 0.000 0.299 355 H C 1.632 176.949 175.328 -0.017 0.000 1.097 355 H CA 1.893 57.870 56.048 -0.118 0.000 1.311 355 H CB 0.024 29.713 29.762 -0.121 0.000 1.377 355 H HN 0.187 nan 8.280 nan 0.000 0.504 356 L N -1.491 119.677 121.223 -0.092 0.000 2.162 356 L HA 0.253 4.591 4.340 -0.002 0.000 0.205 356 L C 1.252 178.113 176.870 -0.015 0.000 1.086 356 L CA 0.539 55.328 54.840 -0.086 0.000 0.778 356 L CB -0.042 41.957 42.059 -0.100 0.000 0.928 356 L HN 0.474 nan 8.230 nan 0.000 0.446 357 G N -1.474 107.240 108.800 -0.144 0.000 2.340 357 G HA2 0.375 4.334 3.960 -0.002 0.000 0.299 357 G HA3 0.375 4.334 3.960 -0.002 0.000 0.299 357 G C -1.732 173.145 174.900 -0.037 0.000 1.291 357 G CA -0.103 44.938 45.100 -0.099 0.000 0.841 357 G HN -0.146 nan 8.290 nan 0.000 0.500 358 S N -1.396 114.347 115.700 0.071 0.000 2.543 358 S HA 0.487 4.955 4.470 -0.002 0.000 0.273 358 S C 0.058 174.728 174.600 0.117 0.000 1.152 358 S CA -0.570 57.705 58.200 0.125 0.000 0.910 358 S CB 1.331 64.605 63.200 0.124 0.000 1.105 358 S HN 0.687 nan 8.310 nan 0.000 0.465 359 L N 3.430 124.747 121.223 0.157 0.000 2.607 359 L HA 0.188 4.527 4.340 -0.002 0.000 0.228 359 L C 2.128 179.076 176.870 0.131 0.000 1.123 359 L CA 0.857 55.773 54.840 0.127 0.000 0.890 359 L CB 0.115 42.263 42.059 0.148 0.000 1.103 359 L HN 0.887 nan 8.230 nan 0.000 0.468 360 T N -4.966 109.660 114.554 0.120 0.000 2.990 360 T HA 0.202 4.550 4.350 -0.002 0.000 0.250 360 T C 1.828 176.586 174.700 0.095 0.000 1.041 360 T CA 0.515 62.679 62.100 0.106 0.000 1.010 360 T CB 0.324 69.249 68.868 0.095 0.000 1.003 360 T HN 0.116 nan 8.240 nan 0.000 0.499 361 A N 1.804 124.680 122.820 0.093 0.000 1.930 361 A HA 0.165 4.483 4.320 -0.002 0.000 0.217 361 A C 1.757 179.377 177.584 0.060 0.000 1.175 361 A CA 0.765 52.852 52.037 0.083 0.000 0.627 361 A CB -0.279 18.787 19.000 0.110 0.000 0.815 361 A HN 0.473 nan 8.150 nan 0.000 0.443 362 R N -0.044 120.497 120.500 0.069 0.000 2.607 362 R HA 0.315 4.653 4.340 -0.002 0.000 0.278 362 R C -3.181 173.238 176.300 0.198 0.000 1.637 362 R CA -1.951 54.192 56.100 0.072 0.000 1.325 362 R CB 1.010 31.273 30.300 -0.062 0.000 1.211 362 R HN 0.055 nan 8.270 nan 0.000 0.565 363 P HA 0.029 nan 4.420 nan 0.000 0.264 363 P C 0.486 177.964 177.300 0.297 0.000 1.183 363 P CA 1.378 64.601 63.100 0.205 0.000 0.763 363 P CB 0.863 32.653 31.700 0.149 0.000 0.807 364 G N 0.745 109.696 108.800 0.252 0.000 2.175 364 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.244 364 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.244 364 G C -0.173 174.761 174.900 0.056 0.000 0.982 364 G CA -0.490 44.714 45.100 0.173 0.000 0.641 364 G HN 0.409 nan 8.290 nan 0.000 0.527 365 F N -0.994 119.051 119.950 0.160 0.000 2.603 365 F HA 0.754 5.280 4.527 -0.001 0.000 0.317 365 F C -0.015 175.749 175.800 -0.060 0.000 1.066 365 F CA -1.347 56.723 58.000 0.116 0.000 0.941 365 F CB 1.734 40.768 39.000 0.057 0.000 1.291 365 F HN 0.053 nan 8.300 nan 0.000 0.472 366 L N 3.065 124.177 121.223 -0.184 0.000 2.257 366 L HA 0.493 4.832 4.340 -0.002 0.000 0.290 366 L C -0.211 176.622 176.870 -0.063 0.000 1.044 366 L CA -0.357 54.239 54.840 -0.407 0.000 0.810 366 L CB 0.695 42.050 42.059 -1.174 0.000 1.193 366 L HN 0.637 nan 8.230 nan 0.000 0.425 367 R N 5.609 126.065 120.500 -0.074 0.000 2.229 367 R HA 0.581 4.919 4.340 -0.002 0.000 0.328 367 R C -1.475 174.653 176.300 -0.286 0.000 1.009 367 R CA -0.491 55.510 56.100 -0.165 0.000 0.864 367 R CB 0.555 30.691 30.300 -0.273 0.000 1.085 367 R HN 0.772 nan 8.270 nan 0.000 0.453 368 L N 5.246 126.364 121.223 -0.175 0.000 2.317 368 L HA 0.409 4.748 4.340 -0.002 0.000 0.281 368 L C -0.803 175.871 176.870 -0.327 0.000 1.024 368 L CA -1.021 53.702 54.840 -0.195 0.000 0.810 368 L CB 1.419 43.494 42.059 0.026 0.000 1.240 368 L HN 0.630 nan 8.230 nan 0.000 0.427 369 Y N 0.479 120.772 120.300 -0.012 0.000 2.320 369 Y HA 0.353 4.902 4.550 -0.003 0.000 0.334 369 Y C 1.126 176.994 175.900 -0.052 0.000 1.055 369 Y CA -0.639 57.434 58.100 -0.044 0.000 1.143 369 Y CB 1.385 39.766 38.460 -0.132 0.000 1.193 369 Y HN 0.633 nan 8.280 nan 0.000 0.477 370 G N 4.582 113.469 108.800 0.145 0.000 2.313 370 G HA2 0.295 4.254 3.960 -0.002 0.000 0.250 370 G HA3 0.295 4.254 3.960 -0.002 0.000 0.250 370 G C 0.177 175.088 174.900 0.019 0.000 1.281 370 G CA -0.418 44.730 45.100 0.080 0.000 0.917 370 G HN 0.531 nan 8.290 nan 0.000 0.501 371 R N 1.521 122.014 120.500 -0.012 0.000 3.096 371 R HA 0.343 4.681 4.340 -0.002 0.000 0.138 371 R C 0.253 176.545 176.300 -0.013 0.000 1.088 371 R CA -0.732 55.355 56.100 -0.022 0.000 0.652 371 R CB -0.151 30.129 30.300 -0.033 0.000 1.179 371 R HN 0.654 nan 8.270 nan 0.000 0.404 372 E N 1.315 121.516 120.200 0.001 0.000 2.371 372 E HA 0.151 4.500 4.350 -0.002 0.000 0.257 372 E C 0.061 176.646 176.600 -0.026 0.000 1.134 372 E CA -0.247 56.156 56.400 0.004 0.000 0.919 372 E CB 0.622 30.347 29.700 0.042 0.000 1.025 372 E HN 0.474 nan 8.360 nan 0.000 0.438 373 S N 0.597 116.284 115.700 -0.022 0.000 2.606 373 S HA 0.017 4.486 4.470 -0.002 0.000 0.257 373 S C 1.115 175.668 174.600 -0.079 0.000 1.327 373 S CA -0.431 57.732 58.200 -0.061 0.000 0.984 373 S CB 0.326 63.511 63.200 -0.026 0.000 0.941 373 S HN 0.530 nan 8.310 nan 0.000 0.576 374 L N 0.634 121.736 121.223 -0.202 0.000 2.353 374 L HA -0.108 4.231 4.340 -0.002 0.000 0.220 374 L C 2.725 179.654 176.870 0.099 0.000 1.133 374 L CA 1.178 55.850 54.840 -0.279 0.000 0.798 374 L CB -0.545 40.878 42.059 -1.062 0.000 0.922 374 L HN 0.754 nan 8.230 nan 0.000 0.445 375 Q N -1.271 118.653 119.800 0.206 0.000 2.451 375 Q HA 0.021 4.360 4.340 -0.002 0.000 0.206 375 Q C 0.868 177.002 176.000 0.224 0.000 0.947 375 Q CA -0.020 55.975 55.803 0.321 0.000 0.937 375 Q CB 0.364 29.268 28.738 0.276 0.000 1.025 375 Q HN 0.255 nan 8.270 nan 0.000 0.511 376 S N 0.512 116.307 115.700 0.158 0.000 2.513 376 S HA 0.146 4.614 4.470 -0.002 0.000 0.276 376 S C 0.431 175.100 174.600 0.115 0.000 1.254 376 S CA -0.442 57.864 58.200 0.177 0.000 1.053 376 S CB 0.651 63.946 63.200 0.159 0.000 0.958 376 S HN 0.104 nan 8.310 nan 0.000 0.491 377 K N 3.621 124.073 120.400 0.087 0.000 2.469 377 K HA 0.166 4.484 4.320 -0.002 0.000 0.201 377 K C -0.328 175.925 176.600 -0.578 0.000 1.028 377 K CA 0.255 56.397 56.287 -0.242 0.000 1.170 377 K CB 0.147 32.452 32.500 -0.326 0.000 0.874 377 K HN 0.560 nan 8.250 nan 0.000 0.507 378 F N -0.402 119.531 119.950 -0.028 0.000 2.294 378 F HA 0.125 4.650 4.527 -0.002 0.000 0.241 378 F C 0.751 176.520 175.800 -0.051 0.000 1.009 378 F CA -0.135 57.842 58.000 -0.039 0.000 1.165 378 F CB 0.398 39.383 39.000 -0.025 0.000 1.445 378 F HN -0.362 nan 8.300 nan 0.000 0.632 379 T N 2.165 116.816 114.554 0.160 0.000 3.241 379 T HA 0.305 4.654 4.350 -0.002 0.000 0.387 379 T C -0.727 174.004 174.700 0.051 0.000 1.451 379 T CA -0.456 61.695 62.100 0.086 0.000 1.363 379 T CB 0.405 69.349 68.868 0.127 0.000 1.074 379 T HN 0.054 nan 8.240 nan 0.000 0.598 380 Q N 1.664 121.466 119.800 0.004 0.000 2.278 380 Q HA 0.604 4.943 4.340 -0.002 0.000 0.257 380 Q C -0.141 175.861 176.000 0.003 0.000 0.928 380 Q CA -0.723 55.073 55.803 -0.013 0.000 0.932 380 Q CB 1.786 30.501 28.738 -0.038 0.000 1.221 380 Q HN 0.675 nan 8.270 nan 0.000 0.434 381 A N 3.942 126.761 122.820 -0.001 0.000 2.922 381 A HA 0.176 4.495 4.320 -0.002 0.000 0.298 381 A C -0.861 176.734 177.584 0.018 0.000 1.588 381 A CA 0.144 52.189 52.037 0.013 0.000 1.288 381 A CB -0.483 18.513 19.000 -0.007 0.000 1.130 381 A HN 0.804 nan 8.150 nan 0.000 0.557 382 H N 1.891 120.891 119.070 -0.116 0.000 3.128 382 H HA 0.522 5.077 4.556 -0.002 0.000 0.336 382 H C -1.211 174.023 175.328 -0.156 0.000 1.026 382 H CA -0.871 55.069 56.048 -0.180 0.000 1.376 382 H CB 1.177 30.789 29.762 -0.250 0.000 1.882 382 H HN 0.647 nan 8.280 nan 0.000 0.479 383 I N 2.467 122.998 120.570 -0.065 0.000 2.603 383 I HA 0.952 5.121 4.170 -0.002 0.000 0.300 383 I C -1.155 174.858 176.117 -0.172 0.000 1.017 383 I CA -0.702 60.459 61.300 -0.232 0.000 1.098 383 I CB 2.059 39.721 38.000 -0.563 0.000 1.279 383 I HN 0.581 nan 8.210 nan 0.000 0.437 384 A N 4.137 126.940 122.820 -0.028 0.000 2.610 384 A HA 0.909 5.227 4.320 -0.002 0.000 0.291 384 A C -1.206 176.526 177.584 0.247 0.000 1.086 384 A CA -0.981 51.127 52.037 0.119 0.000 0.677 384 A CB 1.853 20.904 19.000 0.085 0.000 1.278 384 A HN 0.966 nan 8.150 nan 0.000 0.414 385 R N 0.112 120.698 120.500 0.143 0.000 2.795 385 R HA 0.779 5.118 4.340 -0.002 0.000 0.275 385 R C -0.851 175.147 176.300 -0.504 0.000 0.981 385 R CA -0.811 55.150 56.100 -0.232 0.000 0.917 385 R CB 0.948 30.926 30.300 -0.536 0.000 1.202 385 R HN 0.618 nan 8.270 nan 0.000 0.469 386 R N 1.051 121.004 120.500 -0.911 0.000 2.590 386 R HA 0.084 4.422 4.340 -0.002 0.000 0.274 386 R C -0.559 175.437 176.300 -0.507 0.000 1.061 386 R CA -0.074 55.422 56.100 -1.007 0.000 1.081 386 R CB 0.348 30.164 30.300 -0.806 0.000 0.984 386 R HN 0.485 nan 8.270 nan 0.000 0.448 387 W N 2.590 123.585 121.300 -0.509 0.000 2.322 387 W HA 0.032 4.690 4.660 -0.002 0.000 0.328 387 W C 0.708 177.044 176.519 -0.305 0.000 1.395 387 W CA 0.076 57.233 57.345 -0.313 0.000 1.267 387 W CB 0.101 29.585 29.460 0.040 0.000 1.259 387 W HN 0.583 nan 8.180 nan 0.000 0.560 388 Q N 1.561 121.320 119.800 -0.067 0.000 2.118 388 Q HA 0.165 4.504 4.340 -0.002 0.000 0.219 388 Q C 0.183 176.163 176.000 -0.034 0.000 0.794 388 Q CA -0.040 55.720 55.803 -0.071 0.000 1.035 388 Q CB 1.218 29.886 28.738 -0.116 0.000 1.177 388 Q HN 0.335 nan 8.270 nan 0.000 0.478 389 S N -1.319 114.389 115.700 0.013 0.000 2.579 389 S HA 0.427 4.895 4.470 -0.002 0.000 0.272 389 S C -0.564 174.068 174.600 0.053 0.000 1.141 389 S CA -0.594 57.605 58.200 -0.001 0.000 0.843 389 S CB 0.596 63.859 63.200 0.106 0.000 1.122 389 S HN 0.199 nan 8.310 nan 0.000 0.468 390 F N 1.840 121.942 119.950 0.254 0.000 2.661 390 F HA 0.324 4.850 4.527 -0.002 0.000 0.298 390 F C 1.312 177.166 175.800 0.089 0.000 1.137 390 F CA 0.149 58.283 58.000 0.224 0.000 1.454 390 F CB 0.276 39.382 39.000 0.176 0.000 1.103 390 F HN 0.449 nan 8.300 nan 0.000 0.577 391 N N 0.680 119.508 118.700 0.214 0.000 2.581 391 N HA 0.241 4.979 4.740 -0.002 0.000 0.279 391 N C -1.473 174.050 175.510 0.022 0.000 1.124 391 N CA -0.538 52.533 53.050 0.036 0.000 0.833 391 N CB 0.648 39.178 38.487 0.071 0.000 1.338 391 N HN 0.056 nan 8.380 nan 0.000 0.533 392 F N -0.133 119.691 119.950 -0.210 0.000 2.693 392 F HA 0.632 5.158 4.527 -0.002 0.000 0.309 392 F C -1.472 174.154 175.800 -0.290 0.000 1.129 392 F CA -0.994 56.818 58.000 -0.314 0.000 0.948 392 F CB 1.179 39.883 39.000 -0.494 0.000 1.315 392 F HN -0.044 nan 8.300 nan 0.000 0.447 393 D N 1.604 121.979 120.400 -0.042 0.000 2.256 393 D HA 0.727 5.366 4.640 -0.002 0.000 0.246 393 D C -0.910 175.439 176.300 0.081 0.000 1.042 393 D CA -0.142 53.818 54.000 -0.068 0.000 0.841 393 D CB 2.023 42.752 40.800 -0.120 0.000 1.223 393 D HN 0.987 nan 8.370 nan 0.000 0.470 394 A N 0.881 123.774 122.820 0.121 0.000 2.469 394 A HA 0.961 5.280 4.320 -0.002 0.000 0.299 394 A C -0.203 177.394 177.584 0.023 0.000 1.098 394 A CA -0.434 51.661 52.037 0.098 0.000 0.737 394 A CB 2.123 21.299 19.000 0.293 0.000 1.312 394 A HN 0.586 nan 8.150 nan 0.000 0.414 395 G N -1.191 107.538 108.800 -0.118 0.000 2.506 395 G HA2 0.687 4.646 3.960 -0.002 0.000 0.292 395 G HA3 0.687 4.646 3.960 -0.002 0.000 0.292 395 G C -0.972 173.936 174.900 0.014 0.000 1.425 395 G CA 0.436 45.584 45.100 0.079 0.000 0.788 395 G HN 1.338 nan 8.290 nan 0.000 0.490 396 T N -1.478 113.165 114.554 0.149 0.000 2.711 396 T HA 0.765 5.113 4.350 -0.002 0.000 0.302 396 T C -0.914 173.608 174.700 -0.296 0.000 1.373 396 T CA 0.424 62.429 62.100 -0.159 0.000 1.000 396 T CB 1.380 70.406 68.868 0.263 0.000 1.483 396 T HN 1.837 nan 8.240 nan 0.000 0.499 397 S N 0.442 115.801 115.700 -0.568 0.000 2.570 397 S HA 0.869 5.338 4.470 -0.002 0.000 0.286 397 S C -1.361 173.124 174.600 -0.192 0.000 1.099 397 S CA -0.696 57.272 58.200 -0.387 0.000 0.913 397 S CB 1.699 64.516 63.200 -0.638 0.000 1.085 397 S HN 0.842 nan 8.310 nan 0.000 0.480 398 V N 1.138 120.892 119.914 -0.266 0.000 2.841 398 V HA 0.566 4.684 4.120 -0.002 0.000 0.310 398 V C -1.512 174.443 176.094 -0.231 0.000 1.090 398 V CA -0.573 61.491 62.300 -0.393 0.000 0.930 398 V CB 2.081 33.569 31.823 -0.559 0.000 1.014 398 V HN 1.071 nan 8.190 nan 0.000 0.425 399 E N 5.228 125.307 120.200 -0.202 0.000 2.113 399 E HA 0.509 4.857 4.350 -0.002 0.000 0.273 399 E C -1.779 174.826 176.600 0.009 0.000 0.924 399 E CA -0.317 56.033 56.400 -0.084 0.000 0.764 399 E CB 2.196 31.840 29.700 -0.094 0.000 1.104 399 E HN 0.455 nan 8.360 nan 0.000 0.406 400 F N 0.931 120.797 119.950 -0.140 0.000 2.615 400 F HA 0.240 4.766 4.527 -0.002 0.000 0.312 400 F C -0.882 174.887 175.800 -0.052 0.000 1.119 400 F CA -0.766 57.172 58.000 -0.103 0.000 0.979 400 F CB 2.154 41.105 39.000 -0.081 0.000 1.266 400 F HN 0.166 nan 8.300 nan 0.000 0.444 401 S N 6.437 121.891 115.700 -0.410 0.000 2.078 401 S HA 0.323 4.792 4.470 -0.002 0.000 0.168 401 S C -2.731 171.560 174.600 -0.515 0.000 1.542 401 S CA -1.010 56.988 58.200 -0.338 0.000 1.223 401 S CB 0.242 63.307 63.200 -0.224 0.000 1.152 401 S HN 0.335 nan 8.310 nan 0.000 0.452 402 P HA 0.259 nan 4.420 nan 0.000 0.275 402 P C -0.211 176.886 177.300 -0.338 0.000 1.228 402 P CA -0.319 62.491 63.100 -0.483 0.000 0.786 402 P CB 0.685 32.265 31.700 -0.200 0.000 0.927 403 N N -0.908 117.472 118.700 -0.533 0.000 2.171 403 N HA 0.148 4.887 4.740 -0.002 0.000 0.212 403 N C -0.160 174.445 175.510 -1.508 0.000 1.184 403 N CA -0.384 52.118 53.050 -0.913 0.000 0.888 403 N CB 0.539 38.668 38.487 -0.597 0.000 1.038 403 N HN 0.311 nan 8.380 nan 0.000 0.517 404 S N -0.644 114.504 115.700 -0.920 0.000 2.547 404 S HA 0.308 4.777 4.470 -0.002 0.000 0.270 404 S C -0.279 174.232 174.600 -0.149 0.000 1.150 404 S CA -0.949 56.778 58.200 -0.788 0.000 0.850 404 S CB 0.002 62.729 63.200 -0.789 0.000 1.118 404 S HN 0.162 nan 8.310 nan 0.000 0.461 405 F N 1.643 121.798 119.950 0.342 0.000 2.494 405 F HA 0.091 4.617 4.527 -0.002 0.000 0.298 405 F C 1.896 177.768 175.800 0.121 0.000 1.106 405 F CA 0.777 58.932 58.000 0.258 0.000 1.452 405 F CB -0.775 38.370 39.000 0.242 0.000 1.085 405 F HN 0.607 nan 8.300 nan 0.000 0.569 406 Q N 0.441 120.145 119.800 -0.161 0.000 2.437 406 Q HA -0.059 4.279 4.340 -0.002 0.000 0.210 406 Q C 0.017 176.015 176.000 -0.003 0.000 0.972 406 Q CA 0.864 56.633 55.803 -0.055 0.000 0.903 406 Q CB -0.164 28.463 28.738 -0.185 0.000 0.967 406 Q HN 0.598 nan 8.270 nan 0.000 0.486 407 Q N 0.461 120.278 119.800 0.028 0.000 2.337 407 Q HA 0.590 4.928 4.340 -0.002 0.000 0.266 407 Q C -0.665 175.505 176.000 0.283 0.000 1.023 407 Q CA -0.232 55.658 55.803 0.144 0.000 0.829 407 Q CB 2.021 30.798 28.738 0.064 0.000 1.306 407 Q HN 0.089 nan 8.270 nan 0.000 0.449 408 M N -0.275 119.486 119.600 0.268 0.000 2.465 408 M HA 0.958 5.437 4.480 -0.002 0.000 0.284 408 M C -1.846 174.329 176.300 -0.208 0.000 1.212 408 M CA -1.026 54.351 55.300 0.127 0.000 0.910 408 M CB 2.247 34.678 32.600 -0.282 0.000 1.725 408 M HN 0.557 nan 8.290 nan 0.000 0.477 409 A N 1.078 123.693 122.820 -0.341 0.000 2.520 409 A HA 1.051 5.370 4.320 -0.002 0.000 0.298 409 A C -0.445 177.139 177.584 0.001 0.000 1.051 409 A CA 0.090 51.861 52.037 -0.444 0.000 0.690 409 A CB 1.742 20.013 19.000 -1.214 0.000 1.281 409 A HN 1.729 nan 8.150 nan 0.000 0.402 410 G N -0.382 108.527 108.800 0.182 0.000 2.392 410 G HA2 0.548 4.507 3.960 -0.002 0.000 0.260 410 G HA3 0.548 4.507 3.960 -0.002 0.000 0.260 410 G C -1.996 173.070 174.900 0.277 0.000 1.226 410 G CA -0.105 45.195 45.100 0.334 0.000 0.913 410 G HN 1.514 nan 8.290 nan 0.000 0.483 411 L N 1.442 122.746 121.223 0.135 0.000 2.322 411 L HA 0.823 5.162 4.340 -0.002 0.000 0.279 411 L C 0.635 177.609 176.870 0.173 0.000 1.036 411 L CA 0.203 55.179 54.840 0.227 0.000 0.807 411 L CB 1.810 44.047 42.059 0.297 0.000 1.226 411 L HN 1.055 nan 8.230 nan 0.000 0.433 412 T N 0.805 115.556 114.554 0.329 0.000 2.907 412 T HA 0.622 4.971 4.350 -0.002 0.000 0.292 412 T C -0.909 174.155 174.700 0.606 0.000 1.043 412 T CA -0.667 61.677 62.100 0.406 0.000 1.003 412 T CB 1.177 70.220 68.868 0.292 0.000 1.084 412 T HN 0.620 nan 8.240 nan 0.000 0.483 413 C N 2.858 122.564 119.300 0.676 0.000 2.340 413 C HA 0.758 5.217 4.460 -0.002 0.000 0.323 413 C C -1.150 174.232 174.990 0.653 0.000 1.260 413 C CA -0.736 58.676 59.018 0.656 0.000 1.464 413 C CB -0.692 27.333 27.740 0.476 0.000 2.156 413 C HN 0.937 nan 8.230 nan 0.000 0.476 414 Y N 2.153 122.724 120.300 0.453 0.000 2.433 414 Y HA 0.486 5.035 4.550 -0.002 0.000 0.337 414 Y C -0.408 175.707 175.900 0.357 0.000 1.026 414 Y CA -0.508 57.870 58.100 0.463 0.000 1.037 414 Y CB 1.042 39.798 38.460 0.492 0.000 1.245 414 Y HN 0.737 nan 8.280 nan 0.000 0.443 415 Y N 4.026 124.258 120.300 -0.113 0.000 2.583 415 Y HA 0.265 4.814 4.550 -0.002 0.000 0.270 415 Y C -0.025 175.720 175.900 -0.259 0.000 1.113 415 Y CA 0.853 58.896 58.100 -0.096 0.000 1.307 415 Y CB 0.500 38.898 38.460 -0.103 0.000 1.369 415 Y HN 0.750 nan 8.280 nan 0.000 0.506 416 N N -2.151 116.401 118.700 -0.247 0.000 3.316 416 N HA 0.091 4.830 4.740 -0.002 0.000 0.300 416 N C 0.197 175.592 175.510 -0.193 0.000 1.567 416 N CA 0.176 53.098 53.050 -0.214 0.000 0.821 416 N CB 0.410 38.955 38.487 0.097 0.000 1.748 416 N HN 0.043 nan 8.380 nan 0.000 0.603 417 T N -3.287 111.341 114.554 0.124 0.000 3.098 417 T HA -0.069 4.280 4.350 -0.002 0.000 0.266 417 T C 0.549 175.550 174.700 0.502 0.000 1.145 417 T CA 1.486 63.813 62.100 0.378 0.000 1.092 417 T CB -0.572 68.475 68.868 0.299 0.000 0.908 417 T HN 0.785 nan 8.240 nan 0.000 0.526 418 E N 0.075 120.405 120.200 0.217 0.000 2.758 418 E HA 0.225 4.573 4.350 -0.002 0.000 0.215 418 E C -0.457 175.968 176.600 -0.292 0.000 0.985 418 E CA -0.757 55.644 56.400 0.001 0.000 1.102 418 E CB 0.346 30.041 29.700 -0.008 0.000 1.042 418 E HN 0.221 nan 8.360 nan 0.000 0.480 419 N N 2.095 120.666 118.700 -0.216 0.000 2.594 419 N HA 0.189 4.928 4.740 -0.002 0.000 0.280 419 N C -1.597 173.892 175.510 -0.036 0.000 1.156 419 N CA -0.383 52.541 53.050 -0.210 0.000 0.831 419 N CB 1.072 39.505 38.487 -0.089 0.000 1.379 419 N HN 0.322 nan 8.380 nan 0.000 0.536 420 W N 0.251 121.570 121.300 0.031 0.000 2.929 420 W HA 0.460 5.119 4.660 -0.002 0.000 0.363 420 W C -1.425 175.243 176.519 0.249 0.000 1.168 420 W CA -0.936 56.505 57.345 0.160 0.000 1.163 420 W CB 0.346 29.953 29.460 0.244 0.000 1.455 420 W HN 0.284 nan 8.180 nan 0.000 0.568 421 S N 0.511 116.713 115.700 0.837 0.000 2.588 421 S HA 0.743 5.212 4.470 -0.002 0.000 0.275 421 S C -1.377 173.648 174.600 0.708 0.000 1.130 421 S CA -0.659 58.003 58.200 0.771 0.000 0.855 421 S CB 2.154 65.781 63.200 0.712 0.000 1.116 421 S HN 1.009 nan 8.310 nan 0.000 0.472 422 S N 1.309 117.297 115.700 0.481 0.000 2.614 422 S HA 0.587 5.055 4.470 -0.002 0.000 0.275 422 S C -1.341 173.178 174.600 -0.135 0.000 1.161 422 S CA -0.765 57.556 58.200 0.203 0.000 0.969 422 S CB 0.757 64.126 63.200 0.282 0.000 1.059 422 S HN 0.930 nan 8.310 nan 0.000 0.482 423 I N 6.932 127.161 120.570 -0.569 0.000 2.378 423 I HA 0.645 4.814 4.170 -0.002 0.000 0.291 423 I C -0.815 174.775 176.117 -0.879 0.000 0.992 423 I CA -0.333 60.430 61.300 -0.896 0.000 1.154 423 I CB 0.691 37.989 38.000 -1.169 0.000 1.315 423 I HN 0.936 nan 8.210 nan 0.000 0.448 424 H N 4.847 123.627 119.070 -0.484 0.000 3.042 424 H HA 0.374 4.929 4.556 -0.002 0.000 0.346 424 H C -1.740 173.707 175.328 0.198 0.000 1.294 424 H CA -0.983 54.981 56.048 -0.141 0.000 1.141 424 H CB 1.253 30.981 29.762 -0.056 0.000 1.872 424 H HN 0.264 nan 8.280 nan 0.000 0.541 425 V N 1.799 122.032 119.914 0.532 0.000 2.432 425 V HA 0.320 4.438 4.120 -0.002 0.000 0.271 425 V C 0.591 176.997 176.094 0.520 0.000 1.046 425 V CA 0.350 62.941 62.300 0.485 0.000 0.945 425 V CB 0.846 32.938 31.823 0.449 0.000 0.992 425 V HN 0.949 nan 8.190 nan 0.000 0.471 426 T N 3.844 118.666 114.554 0.447 0.000 2.590 426 T HA 0.617 4.965 4.350 -0.002 0.000 0.282 426 T C -2.153 172.777 174.700 0.384 0.000 0.989 426 T CA -0.561 61.792 62.100 0.421 0.000 1.091 426 T CB 1.443 70.560 68.868 0.416 0.000 1.460 426 T HN 0.661 nan 8.240 nan 0.000 0.499 427 W N 1.702 123.093 121.300 0.151 0.000 3.032 427 W HA 0.704 5.363 4.660 -0.003 0.000 0.335 427 W C -1.322 175.293 176.519 0.159 0.000 1.154 427 W CA -0.536 56.870 57.345 0.102 0.000 1.204 427 W CB 1.312 30.785 29.460 0.022 0.000 1.416 427 W HN 0.652 nan 8.180 nan 0.000 0.521 428 N N 3.028 121.344 118.700 -0.640 0.000 2.229 428 N HA 0.133 4.871 4.740 -0.002 0.000 0.298 428 N C 0.142 174.840 175.510 -1.353 0.000 1.114 428 N CA -0.267 52.399 53.050 -0.640 0.000 0.776 428 N CB 2.197 40.505 38.487 -0.298 0.000 1.501 428 N HN 0.638 nan 8.380 nan 0.000 0.474 429 E N 0.970 120.667 120.200 -0.838 0.000 2.118 429 E HA -0.185 4.163 4.350 -0.002 0.000 0.195 429 E C 1.181 177.561 176.600 -0.366 0.000 0.992 429 E CA 1.419 57.473 56.400 -0.578 0.000 0.804 429 E CB 0.196 29.858 29.700 -0.065 0.000 0.741 429 E HN 0.700 nan 8.360 nan 0.000 0.458 430 E N 0.490 120.519 120.200 -0.286 0.000 2.166 430 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 430 E C 1.258 177.747 176.600 -0.186 0.000 0.967 430 E CA 0.627 56.925 56.400 -0.170 0.000 0.840 430 E CB 0.204 29.837 29.700 -0.113 0.000 0.795 430 E HN 0.081 nan 8.360 nan 0.000 0.470 431 K N -0.002 120.249 120.400 -0.247 0.000 2.354 431 K HA 0.192 4.511 4.320 -0.002 0.000 0.194 431 K C 0.904 177.368 176.600 -0.227 0.000 1.038 431 K CA 0.332 56.505 56.287 -0.189 0.000 1.052 431 K CB 1.060 33.477 32.500 -0.139 0.000 0.861 431 K HN 0.258 nan 8.250 nan 0.000 0.535 432 G N 2.402 110.948 108.800 -0.422 0.000 2.547 432 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.271 432 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.271 432 G C -0.654 174.086 174.900 -0.265 0.000 1.209 432 G CA -0.351 44.509 45.100 -0.399 0.000 0.959 432 G HN 0.290 nan 8.290 nan 0.000 0.563 433 R N 0.673 121.172 120.500 -0.001 0.000 2.522 433 R HA 0.447 4.786 4.340 -0.002 0.000 0.284 433 R C 0.572 176.895 176.300 0.037 0.000 1.032 433 R CA 1.071 57.223 56.100 0.086 0.000 1.049 433 R CB -0.099 30.253 30.300 0.087 0.000 0.956 433 R HN 0.728 nan 8.270 nan 0.000 0.422 434 I N -0.959 119.666 120.570 0.091 0.000 2.994 434 I HA 0.495 4.663 4.170 -0.002 0.000 0.306 434 I C -0.579 175.621 176.117 0.138 0.000 1.195 434 I CA -1.289 60.057 61.300 0.077 0.000 1.001 434 I CB 1.905 39.925 38.000 0.034 0.000 1.244 434 I HN 0.365 nan 8.210 nan 0.000 0.437 435 I N 2.678 123.299 120.570 0.085 0.000 2.365 435 I HA 0.438 4.607 4.170 -0.002 0.000 0.291 435 I C -0.640 175.456 176.117 -0.034 0.000 1.004 435 I CA 0.271 61.611 61.300 0.068 0.000 1.311 435 I CB 1.134 39.130 38.000 -0.006 0.000 1.401 435 I HN 0.598 nan 8.210 nan 0.000 0.491 436 D N 5.005 125.313 120.400 -0.153 0.000 2.559 436 D HA 0.650 5.289 4.640 -0.002 0.000 0.250 436 D C -1.736 174.234 176.300 -0.551 0.000 1.135 436 D CA -0.464 53.405 54.000 -0.218 0.000 0.955 436 D CB 2.466 43.276 40.800 0.017 0.000 1.442 436 D HN 0.217 nan 8.370 nan 0.000 0.471 437 L N 1.363 122.426 121.223 -0.268 0.000 2.438 437 L HA 0.665 5.004 4.340 -0.002 0.000 0.270 437 L C -1.756 175.159 176.870 0.075 0.000 0.972 437 L CA -0.516 54.218 54.840 -0.177 0.000 0.831 437 L CB 1.708 43.729 42.059 -0.063 0.000 1.273 437 L HN 0.214 nan 8.230 nan 0.000 0.405 438 V N 2.756 122.819 119.914 0.248 0.000 2.735 438 V HA 0.822 4.941 4.120 -0.002 0.000 0.310 438 V C -0.185 176.150 176.094 0.401 0.000 1.061 438 V CA -0.212 62.316 62.300 0.380 0.000 0.913 438 V CB 2.265 34.430 31.823 0.571 0.000 1.005 438 V HN 0.890 nan 8.190 nan 0.000 0.428 439 T N 0.726 115.390 114.554 0.184 0.000 2.893 439 T HA 0.894 5.242 4.350 -0.002 0.000 0.291 439 T C -0.617 173.852 174.700 -0.384 0.000 1.028 439 T CA -0.576 61.511 62.100 -0.022 0.000 0.995 439 T CB 2.058 70.920 68.868 -0.011 0.000 1.051 439 T HN 1.221 nan 8.240 nan 0.000 0.470 440 A N 1.864 124.205 122.820 -0.799 0.000 2.343 440 A HA 0.701 5.019 4.320 -0.002 0.000 0.308 440 A C -1.043 176.138 177.584 -0.672 0.000 1.092 440 A CA -0.658 50.750 52.037 -1.048 0.000 0.751 440 A CB 1.366 19.299 19.000 -1.779 0.000 1.203 440 A HN 0.861 nan 8.150 nan 0.000 0.452 441 D N 2.602 122.669 120.400 -0.554 0.000 2.346 441 D HA 0.204 4.843 4.640 -0.002 0.000 0.255 441 D C -0.370 175.777 176.300 -0.254 0.000 1.276 441 D CA -0.172 53.652 54.000 -0.294 0.000 0.941 441 D CB 0.080 40.748 40.800 -0.220 0.000 1.199 441 D HN 0.416 nan 8.370 nan 0.000 0.537 442 N N 2.912 121.487 118.700 -0.209 0.000 2.699 442 N HA -0.197 4.542 4.740 -0.002 0.000 0.256 442 N C 1.044 176.395 175.510 -0.264 0.000 0.993 442 N CA 1.600 54.523 53.050 -0.212 0.000 0.759 442 N CB -1.041 37.316 38.487 -0.216 0.000 0.906 442 N HN 0.900 nan 8.380 nan 0.000 0.541 443 G N -2.235 106.314 108.800 -0.418 0.000 2.179 443 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.260 443 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.260 443 G C 0.200 174.702 174.900 -0.663 0.000 0.977 443 G CA 0.682 45.486 45.100 -0.492 0.000 0.641 443 G HN 0.516 nan 8.290 nan 0.000 0.533 444 T N 1.312 115.498 114.554 -0.613 0.000 2.744 444 T HA 0.586 4.935 4.350 -0.002 0.000 0.291 444 T C -0.295 174.027 174.700 -0.631 0.000 0.957 444 T CA -0.080 61.754 62.100 -0.442 0.000 1.002 444 T CB 0.548 69.282 68.868 -0.222 0.000 0.919 444 T HN 0.214 nan 8.240 nan 0.000 0.468 445 F N 1.858 121.755 119.950 -0.087 0.000 2.420 445 F HA 0.561 5.087 4.527 -0.002 0.000 0.342 445 F C 0.939 176.709 175.800 -0.051 0.000 1.113 445 F CA -0.662 57.277 58.000 -0.101 0.000 1.059 445 F CB 1.504 40.482 39.000 -0.036 0.000 1.128 445 F HN 0.402 nan 8.300 nan 0.000 0.475 446 S N 3.271 119.026 115.700 0.091 0.000 2.570 446 S HA 0.658 5.127 4.470 -0.002 0.000 0.286 446 S C -0.579 174.082 174.600 0.103 0.000 1.099 446 S CA -0.877 57.365 58.200 0.069 0.000 0.913 446 S CB 1.920 65.124 63.200 0.008 0.000 1.085 446 S HN 0.554 nan 8.310 nan 0.000 0.480 447 M N 2.786 122.439 119.600 0.087 0.000 1.986 447 M HA 0.276 4.755 4.480 -0.002 0.000 0.247 447 M C -2.208 174.128 176.300 0.059 0.000 0.851 447 M CA -1.739 53.616 55.300 0.092 0.000 0.785 447 M CB 1.466 34.126 32.600 0.099 0.000 1.554 447 M HN 0.328 nan 8.290 nan 0.000 0.361 448 P HA 0.004 nan 4.420 nan 0.000 0.230 448 P C 0.847 178.167 177.300 0.033 0.000 1.158 448 P CA 0.878 63.999 63.100 0.035 0.000 0.769 448 P CB 0.307 32.026 31.700 0.031 0.000 0.807 449 L N -1.250 119.993 121.223 0.034 0.000 2.653 449 L HA 0.274 4.613 4.340 -0.002 0.000 0.231 449 L C 0.799 177.683 176.870 0.022 0.000 1.153 449 L CA -0.639 54.216 54.840 0.026 0.000 0.933 449 L CB -0.487 41.581 42.059 0.015 0.000 1.175 449 L HN -0.128 nan 8.230 nan 0.000 0.473 450 A N 0.214 123.050 122.820 0.026 0.000 2.548 450 A HA 0.350 4.669 4.320 -0.002 0.000 0.247 450 A C 1.472 179.062 177.584 0.011 0.000 1.067 450 A CA 0.938 52.988 52.037 0.021 0.000 0.757 450 A CB -0.204 18.809 19.000 0.022 0.000 0.996 450 A HN 0.642 nan 8.150 nan 0.000 0.504 451 G N 1.137 109.939 108.800 0.003 0.000 2.225 451 G HA2 0.062 4.021 3.960 -0.002 0.000 0.254 451 G HA3 0.062 4.021 3.960 -0.002 0.000 0.254 451 G C 0.699 175.599 174.900 -0.000 0.000 0.988 451 G CA 0.760 45.859 45.100 -0.002 0.000 0.625 451 G HN 2.275 nan 8.290 nan 0.000 0.527 452 A N 0.027 122.850 122.820 0.005 0.000 2.616 452 A HA 0.671 4.990 4.320 -0.002 0.000 0.294 452 A C 0.344 177.931 177.584 0.004 0.000 1.091 452 A CA 0.461 52.503 52.037 0.008 0.000 0.971 452 A CB 0.324 19.334 19.000 0.017 0.000 1.222 452 A HN 0.427 nan 8.150 nan 0.000 0.521 453 E N -0.202 119.996 120.200 -0.003 0.000 2.415 453 E HA 0.312 4.661 4.350 -0.002 0.000 0.262 453 E C -0.553 176.035 176.600 -0.020 0.000 1.038 453 E CA 0.463 56.856 56.400 -0.011 0.000 0.921 453 E CB 0.646 30.343 29.700 -0.004 0.000 0.950 453 E HN 0.451 nan 8.360 nan 0.000 0.438 454 I N 4.414 124.957 120.570 -0.044 0.000 2.297 454 I HA 0.222 4.390 4.170 -0.002 0.000 0.291 454 I C -2.156 173.967 176.117 0.010 0.000 1.033 454 I CA -2.332 58.937 61.300 -0.051 0.000 1.253 454 I CB 0.901 38.761 38.000 -0.232 0.000 1.396 454 I HN 0.247 nan 8.210 nan 0.000 0.476 455 P HA 0.149 nan 4.420 nan 0.000 0.268 455 P C -0.568 176.763 177.300 0.052 0.000 1.204 455 P CA 0.124 63.237 63.100 0.022 0.000 0.768 455 P CB 0.432 32.133 31.700 0.002 0.000 0.842 456 I N 5.369 125.927 120.570 -0.020 0.000 2.321 456 I HA 0.278 4.446 4.170 -0.002 0.000 0.291 456 I C -2.000 173.991 176.117 -0.210 0.000 0.998 456 I CA -2.624 58.562 61.300 -0.189 0.000 1.227 456 I CB 1.051 38.971 38.000 -0.134 0.000 1.368 456 I HN 0.142 nan 8.210 nan 0.000 0.466 457 P HA 0.013 nan 4.420 nan 0.000 0.266 457 P C 0.067 177.272 177.300 -0.158 0.000 1.195 457 P CA -0.029 62.956 63.100 -0.192 0.000 0.768 457 P CB 0.620 32.196 31.700 -0.207 0.000 0.838 458 D N 1.859 122.205 120.400 -0.091 0.000 2.182 458 D HA -0.185 4.454 4.640 -0.002 0.000 0.201 458 D C 1.622 177.880 176.300 -0.070 0.000 0.986 458 D CA 1.190 55.151 54.000 -0.065 0.000 0.847 458 D CB -0.097 40.680 40.800 -0.038 0.000 0.942 458 D HN 0.585 nan 8.370 nan 0.000 0.467 459 E N 0.637 120.792 120.200 -0.074 0.000 2.347 459 E HA -0.075 4.273 4.350 -0.002 0.000 0.196 459 E C 0.432 176.986 176.600 -0.077 0.000 1.008 459 E CA 0.202 56.566 56.400 -0.060 0.000 0.852 459 E CB -0.062 29.613 29.700 -0.041 0.000 0.783 459 E HN 0.014 nan 8.360 nan 0.000 0.505 460 V N 2.786 122.614 119.914 -0.143 0.000 2.372 460 V HA 0.079 4.198 4.120 -0.002 0.000 0.261 460 V C 1.131 177.156 176.094 -0.115 0.000 1.055 460 V CA -0.029 62.170 62.300 -0.168 0.000 0.930 460 V CB 0.988 32.556 31.823 -0.425 0.000 1.031 460 V HN 0.121 nan 8.190 nan 0.000 0.479 461 K N 2.153 122.522 120.400 -0.052 0.000 2.262 461 K HA 0.103 4.422 4.320 -0.002 0.000 0.200 461 K C 0.440 177.022 176.600 -0.029 0.000 1.049 461 K CA 0.595 56.861 56.287 -0.036 0.000 0.979 461 K CB 0.307 32.796 32.500 -0.018 0.000 0.773 461 K HN 0.596 nan 8.250 nan 0.000 0.474 462 T N 1.385 115.932 114.554 -0.011 0.000 2.812 462 T HA 0.363 4.712 4.350 -0.002 0.000 0.282 462 T C -0.818 173.862 174.700 -0.033 0.000 0.990 462 T CA -0.597 61.477 62.100 -0.043 0.000 0.960 462 T CB 2.256 71.115 68.868 -0.013 0.000 0.948 462 T HN -0.275 nan 8.240 nan 0.000 0.438 463 V N 4.656 124.492 119.914 -0.130 0.000 2.417 463 V HA 0.371 4.490 4.120 -0.002 0.000 0.291 463 V C -0.189 175.685 176.094 -0.367 0.000 1.024 463 V CA -0.938 61.298 62.300 -0.107 0.000 0.861 463 V CB 1.241 32.957 31.823 -0.178 0.000 0.985 463 V HN 0.858 nan 8.190 nan 0.000 0.436 464 H N 4.457 123.435 119.070 -0.153 0.000 2.473 464 H HA 0.503 5.058 4.556 -0.002 0.000 0.327 464 H C -1.265 174.076 175.328 0.022 0.000 1.105 464 H CA -0.193 55.855 56.048 0.000 0.000 1.280 464 H CB 1.547 31.427 29.762 0.196 0.000 1.450 464 H HN 0.407 nan 8.280 nan 0.000 0.492 465 F N 1.405 121.653 119.950 0.498 0.000 2.546 465 F HA 0.395 4.921 4.527 -0.002 0.000 0.320 465 F C 0.308 176.372 175.800 0.439 0.000 1.076 465 F CA -0.877 57.403 58.000 0.467 0.000 0.928 465 F CB 2.025 41.223 39.000 0.329 0.000 1.189 465 F HN 0.338 nan 8.300 nan 0.000 0.465 466 K N 1.439 122.199 120.400 0.600 0.000 2.464 466 K HA 0.773 5.092 4.320 -0.002 0.000 0.253 466 K C -2.182 174.613 176.600 0.325 0.000 0.933 466 K CA -0.752 55.706 56.287 0.285 0.000 0.801 466 K CB 2.752 35.188 32.500 -0.108 0.000 1.271 466 K HN 0.544 nan 8.250 nan 0.000 0.430 467 V N 2.436 122.468 119.914 0.197 0.000 2.604 467 V HA 0.526 4.645 4.120 -0.002 0.000 0.305 467 V C -1.350 174.670 176.094 -0.124 0.000 1.043 467 V CA -0.295 62.035 62.300 0.052 0.000 0.888 467 V CB 2.000 33.838 31.823 0.024 0.000 0.995 467 V HN 0.842 nan 8.190 nan 0.000 0.429 468 S N 5.381 120.973 115.700 -0.180 0.000 2.594 468 S HA 0.523 4.992 4.470 -0.002 0.000 0.322 468 S C -0.585 173.818 174.600 -0.328 0.000 1.085 468 S CA -0.410 57.638 58.200 -0.253 0.000 1.116 468 S CB 1.314 64.418 63.200 -0.159 0.000 0.979 468 S HN 0.612 nan 8.310 nan 0.000 0.465 469 V N 5.153 124.683 119.914 -0.641 0.000 2.383 469 V HA 0.496 4.614 4.120 -0.002 0.000 0.275 469 V C 0.144 176.001 176.094 -0.394 0.000 1.036 469 V CA -0.523 61.368 62.300 -0.682 0.000 0.889 469 V CB 0.848 31.724 31.823 -1.579 0.000 0.985 469 V HN 0.626 nan 8.190 nan 0.000 0.459 470 R N 4.077 124.486 120.500 -0.151 0.000 2.585 470 R HA 0.468 4.807 4.340 -0.002 0.000 0.278 470 R C 0.751 177.077 176.300 0.043 0.000 1.663 470 R CA 0.277 56.345 56.100 -0.052 0.000 1.592 470 R CB 0.821 31.091 30.300 -0.049 0.000 1.200 470 R HN 1.027 nan 8.270 nan 0.000 0.611 471 G N 2.282 111.153 108.800 0.117 0.000 2.602 471 G HA2 -0.448 3.511 3.960 -0.002 0.000 0.310 471 G HA3 -0.448 3.511 3.960 -0.002 0.000 0.310 471 G C 0.939 175.983 174.900 0.240 0.000 1.183 471 G CA 0.467 45.678 45.100 0.184 0.000 0.979 471 G HN 0.532 nan 8.290 nan 0.000 0.545 472 R N 0.184 120.799 120.500 0.191 0.000 2.237 472 R HA 0.252 4.591 4.340 -0.002 0.000 0.219 472 R C 1.037 177.508 176.300 0.286 0.000 1.080 472 R CA 0.895 57.162 56.100 0.279 0.000 0.995 472 R CB -0.064 30.353 30.300 0.195 0.000 0.875 472 R HN 0.471 nan 8.270 nan 0.000 0.462 473 I N 0.105 120.783 120.570 0.179 0.000 2.646 473 I HA 0.304 4.472 4.170 -0.002 0.000 0.299 473 I C -0.809 175.384 176.117 0.126 0.000 1.036 473 I CA -1.436 59.924 61.300 0.100 0.000 1.074 473 I CB 1.883 39.898 38.000 0.025 0.000 1.258 473 I HN -0.076 nan 8.210 nan 0.000 0.430 474 Y N 2.381 122.640 120.300 -0.068 0.000 2.581 474 Y HA 0.755 5.304 4.550 -0.002 0.000 0.345 474 Y C -1.354 174.435 175.900 -0.185 0.000 1.036 474 Y CA -0.911 57.087 58.100 -0.169 0.000 1.042 474 Y CB 1.447 39.775 38.460 -0.220 0.000 1.289 474 Y HN 0.447 nan 8.280 nan 0.000 0.471 475 Q N 1.449 121.174 119.800 -0.126 0.000 2.389 475 Q HA 0.404 4.743 4.340 -0.002 0.000 0.277 475 Q C -1.954 173.987 176.000 -0.098 0.000 1.082 475 Q CA -1.063 54.657 55.803 -0.138 0.000 0.810 475 Q CB 3.390 32.098 28.738 -0.050 0.000 1.374 475 Q HN 0.828 nan 8.270 nan 0.000 0.422 476 Y N -0.044 120.331 120.300 0.125 0.000 2.387 476 Y HA 0.729 5.278 4.550 -0.002 0.000 0.330 476 Y C 0.091 176.112 175.900 0.201 0.000 1.133 476 Y CA -0.656 57.551 58.100 0.178 0.000 1.152 476 Y CB 1.912 40.477 38.460 0.174 0.000 1.215 476 Y HN 0.676 nan 8.280 nan 0.000 0.466 477 A N 2.235 125.335 122.820 0.466 0.000 2.527 477 A HA 0.813 5.132 4.320 -0.002 0.000 0.293 477 A C -1.954 176.032 177.584 0.670 0.000 1.117 477 A CA -0.697 51.608 52.037 0.447 0.000 0.723 477 A CB 1.186 20.370 19.000 0.307 0.000 1.313 477 A HN 0.752 nan 8.150 nan 0.000 0.411 478 Y N -1.105 119.473 120.300 0.463 0.000 2.605 478 Y HA 0.874 5.422 4.550 -0.002 0.000 0.343 478 Y C -0.325 175.524 175.900 -0.085 0.000 1.036 478 Y CA -0.870 57.432 58.100 0.337 0.000 1.065 478 Y CB 1.519 40.139 38.460 0.268 0.000 1.288 478 Y HN 0.879 nan 8.280 nan 0.000 0.481 479 S N 0.827 116.365 115.700 -0.271 0.000 2.536 479 S HA 0.554 5.022 4.470 -0.002 0.000 0.271 479 S C -1.262 173.283 174.600 -0.091 0.000 1.134 479 S CA -0.613 57.211 58.200 -0.627 0.000 0.897 479 S CB 0.615 62.885 63.200 -1.551 0.000 1.094 479 S HN 0.593 nan 8.310 nan 0.000 0.473 480 F N 2.185 122.139 119.950 0.007 0.000 2.695 480 F HA 0.281 4.807 4.527 -0.001 0.000 0.303 480 F C 1.509 177.333 175.800 0.040 0.000 1.091 480 F CA -0.288 57.761 58.000 0.082 0.000 1.300 480 F CB 0.291 39.354 39.000 0.106 0.000 1.071 480 F HN 0.701 nan 8.300 nan 0.000 0.578 481 D N -2.532 117.898 120.400 0.050 0.000 2.520 481 D HA 0.212 4.851 4.640 -0.002 0.000 0.223 481 D C 1.782 177.941 176.300 -0.234 0.000 1.186 481 D CA 0.775 54.764 54.000 -0.018 0.000 0.821 481 D CB 0.061 40.855 40.800 -0.010 0.000 1.072 481 D HN 0.181 nan 8.370 nan 0.000 0.518 482 G N 0.900 109.279 108.800 -0.702 0.000 2.179 482 G HA2 -0.387 3.571 3.960 -0.002 0.000 0.260 482 G HA3 -0.387 3.571 3.960 -0.002 0.000 0.260 482 G C 0.758 175.463 174.900 -0.326 0.000 0.977 482 G CA 0.737 45.259 45.100 -0.963 0.000 0.641 482 G HN 0.532 nan 8.290 nan 0.000 0.533 483 E N -0.838 119.196 120.200 -0.276 0.000 2.378 483 E HA 0.172 4.521 4.350 -0.002 0.000 0.200 483 E C 0.407 176.978 176.600 -0.048 0.000 0.882 483 E CA 0.677 57.032 56.400 -0.076 0.000 1.061 483 E CB 0.575 30.234 29.700 -0.068 0.000 1.049 483 E HN 0.293 nan 8.360 nan 0.000 0.494 484 T N 1.184 115.605 114.554 -0.222 0.000 2.743 484 T HA 0.376 4.725 4.350 -0.002 0.000 0.293 484 T C -0.950 173.418 174.700 -0.553 0.000 0.945 484 T CA -0.192 61.748 62.100 -0.267 0.000 1.030 484 T CB 0.310 69.022 68.868 -0.260 0.000 0.912 484 T HN -0.002 nan 8.240 nan 0.000 0.483 485 F N 2.407 122.091 119.950 -0.445 0.000 2.480 485 F HA 0.378 4.904 4.527 -0.002 0.000 0.329 485 F C 0.794 176.198 175.800 -0.660 0.000 1.091 485 F CA -0.954 56.762 58.000 -0.473 0.000 0.972 485 F CB 1.409 40.280 39.000 -0.215 0.000 1.150 485 F HN 0.491 nan 8.300 nan 0.000 0.467 486 H N 1.618 120.484 119.070 -0.338 0.000 2.511 486 H HA 0.281 4.836 4.556 -0.002 0.000 0.328 486 H C -0.531 174.698 175.328 -0.165 0.000 1.044 486 H CA -0.537 55.297 56.048 -0.357 0.000 1.212 486 H CB 1.461 30.782 29.762 -0.735 0.000 1.428 486 H HN 0.454 nan 8.280 nan 0.000 0.483 487 T N 4.833 119.438 114.554 0.085 0.000 2.817 487 T HA 0.220 4.568 4.350 -0.002 0.000 0.293 487 T C 1.157 175.963 174.700 0.177 0.000 0.964 487 T CA -0.666 61.516 62.100 0.136 0.000 1.085 487 T CB 0.587 69.504 68.868 0.082 0.000 0.921 487 T HN 0.261 nan 8.240 nan 0.000 0.502 488 L N 6.064 127.429 121.223 0.236 0.000 2.453 488 L HA 0.240 4.579 4.340 -0.002 0.000 0.272 488 L C -1.486 175.461 176.870 0.129 0.000 1.182 488 L CA -1.665 53.300 54.840 0.208 0.000 0.858 488 L CB 0.282 42.475 42.059 0.224 0.000 1.120 488 L HN 0.423 nan 8.230 nan 0.000 0.474 489 P HA 0.351 nan 4.420 nan 0.000 0.225 489 P C -0.790 176.534 177.300 0.040 0.000 1.830 489 P CA 0.110 63.247 63.100 0.061 0.000 1.051 489 P CB -0.024 31.709 31.700 0.055 0.000 1.929 490 I N 0.473 121.060 120.570 0.030 0.000 2.680 490 I HA 0.261 4.429 4.170 -0.002 0.000 0.291 490 I C -0.085 176.001 176.117 -0.052 0.000 1.244 490 I CA -0.658 60.639 61.300 -0.004 0.000 1.042 490 I CB 3.096 41.104 38.000 0.012 0.000 1.277 490 I HN -0.063 nan 8.210 nan 0.000 0.423 491 E N 6.282 126.434 120.200 -0.080 0.000 2.081 491 E HA 0.503 4.851 4.350 -0.002 0.000 0.276 491 E C -1.048 175.418 176.600 -0.223 0.000 0.950 491 E CA -0.522 55.799 56.400 -0.131 0.000 0.776 491 E CB 1.635 31.292 29.700 -0.072 0.000 1.094 491 E HN 0.376 nan 8.360 nan 0.000 0.402 492 L N 5.260 126.218 121.223 -0.442 0.000 2.357 492 L HA 0.387 4.725 4.340 -0.002 0.000 0.273 492 L C -2.027 174.500 176.870 -0.571 0.000 1.080 492 L CA -2.158 52.295 54.840 -0.645 0.000 0.803 492 L CB 1.054 42.414 42.059 -1.165 0.000 1.174 492 L HN 0.305 nan 8.230 nan 0.000 0.443 493 P HA 0.164 nan 4.420 nan 0.000 0.286 493 P C -0.027 177.104 177.300 -0.281 0.000 1.321 493 P CA -0.318 62.475 63.100 -0.512 0.000 0.790 493 P CB 1.412 32.428 31.700 -1.141 0.000 0.897 494 S N 3.373 119.169 115.700 0.159 0.000 2.383 494 S HA -0.108 4.361 4.470 -0.002 0.000 0.229 494 S C 1.519 176.174 174.600 0.092 0.000 1.030 494 S CA 0.959 59.384 58.200 0.375 0.000 1.002 494 S CB -0.643 62.900 63.200 0.571 0.000 0.829 494 S HN 0.672 nan 8.310 nan 0.000 0.467 495 W N 2.009 123.298 121.300 -0.017 0.000 2.468 495 W HA 0.073 4.732 4.660 -0.002 0.000 0.262 495 W C 0.939 177.195 176.519 -0.437 0.000 1.241 495 W CA 0.487 57.719 57.345 -0.188 0.000 1.232 495 W CB -0.644 28.601 29.460 -0.359 0.000 1.124 495 W HN 0.273 nan 8.180 nan 0.000 0.597 496 K N 0.983 120.774 120.400 -1.015 0.000 2.418 496 K HA 0.079 4.398 4.320 -0.002 0.000 0.195 496 K C 1.052 177.378 176.600 -0.458 0.000 1.035 496 K CA 0.378 55.974 56.287 -1.151 0.000 1.003 496 K CB -0.105 31.463 32.500 -1.553 0.000 0.793 496 K HN 0.167 nan 8.250 nan 0.000 0.494 497 L N 2.378 123.433 121.223 -0.280 0.000 2.648 497 L HA 0.107 4.446 4.340 -0.002 0.000 0.238 497 L C -0.138 176.666 176.870 -0.110 0.000 1.316 497 L CA -0.498 54.239 54.840 -0.172 0.000 1.241 497 L CB -0.238 41.685 42.059 -0.226 0.000 1.499 497 L HN 0.036 nan 8.230 nan 0.000 0.411 498 S N -3.497 112.078 115.700 -0.208 0.000 2.579 498 S HA 0.337 4.806 4.470 -0.002 0.000 0.272 498 S C 0.166 174.646 174.600 -0.200 0.000 1.141 498 S CA -0.891 57.302 58.200 -0.010 0.000 0.843 498 S CB 2.021 65.378 63.200 0.263 0.000 1.122 498 S HN 0.156 nan 8.310 nan 0.000 0.468 499 D N 1.388 121.828 120.400 0.067 0.000 2.158 499 D HA -0.082 4.557 4.640 -0.002 0.000 0.197 499 D C 0.823 177.165 176.300 0.069 0.000 0.995 499 D CA 1.901 55.970 54.000 0.115 0.000 0.846 499 D CB -0.362 40.589 40.800 0.253 0.000 0.941 499 D HN 0.770 nan 8.370 nan 0.000 0.456 500 D N -1.560 118.934 120.400 0.157 0.000 2.323 500 D HA -0.068 4.571 4.640 -0.002 0.000 0.209 500 D C 1.435 177.883 176.300 0.246 0.000 0.973 500 D CA 0.326 54.405 54.000 0.132 0.000 0.874 500 D CB 0.015 40.885 40.800 0.117 0.000 0.930 500 D HN 0.253 nan 8.370 nan 0.000 0.521 501 Y N 1.312 121.732 120.300 0.199 0.000 2.396 501 Y HA 0.106 4.655 4.550 -0.002 0.000 0.292 501 Y C 0.796 176.649 175.900 -0.078 0.000 1.128 501 Y CA -0.065 58.129 58.100 0.156 0.000 1.194 501 Y CB 0.117 38.616 38.460 0.065 0.000 1.124 501 Y HN -0.150 nan 8.280 nan 0.000 0.543 502 V N 2.659 122.447 119.914 -0.209 0.000 2.843 502 V HA 0.184 4.302 4.120 -0.002 0.000 0.305 502 V C 0.234 176.151 176.094 -0.294 0.000 1.065 502 V CA -0.868 61.253 62.300 -0.299 0.000 1.116 502 V CB 0.447 32.053 31.823 -0.361 0.000 0.968 502 V HN 0.416 nan 8.190 nan 0.000 0.487 503 R N 3.261 123.602 120.500 -0.265 0.000 2.546 503 R HA 0.831 5.169 4.340 -0.002 0.000 0.266 503 R C 0.361 176.594 176.300 -0.111 0.000 1.086 503 R CA 0.092 56.071 56.100 -0.202 0.000 1.160 503 R CB 0.764 30.954 30.300 -0.182 0.000 1.138 503 R HN 2.098 nan 8.270 nan 0.000 0.567 504 G N -0.760 107.998 108.800 -0.071 0.000 2.603 504 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.686 504 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.686 504 G C 0.396 175.327 174.900 0.052 0.000 1.286 504 G CA -0.404 44.695 45.100 -0.001 0.000 0.871 504 G HN 0.820 nan 8.290 nan 0.000 0.568 505 G N -0.470 108.395 108.800 0.109 0.000 2.534 505 G HA2 0.491 4.450 3.960 -0.002 0.000 0.217 505 G HA3 0.491 4.450 3.960 -0.002 0.000 0.217 505 G C 0.949 175.945 174.900 0.161 0.000 1.128 505 G CA 1.329 46.551 45.100 0.204 0.000 0.784 505 G HN 1.762 nan 8.290 nan 0.000 0.542 506 G N 0.036 108.821 108.800 -0.025 0.000 2.533 506 G HA2 0.504 4.462 3.960 -0.002 0.000 0.310 506 G HA3 0.504 4.462 3.960 -0.002 0.000 0.310 506 G C -0.544 174.000 174.900 -0.594 0.000 1.266 506 G CA -0.874 43.942 45.100 -0.474 0.000 0.967 506 G HN 0.404 nan 8.290 nan 0.000 0.493 507 F N 0.602 119.661 119.950 -1.484 0.000 2.576 507 F HA 0.493 5.019 4.527 -0.002 0.000 0.365 507 F C -0.835 174.620 175.800 -0.574 0.000 1.506 507 F CA -1.491 56.066 58.000 -0.737 0.000 1.113 507 F CB 0.371 39.080 39.000 -0.486 0.000 1.293 507 F HN 0.194 nan 8.300 nan 0.000 0.540 508 F N 0.325 120.017 119.950 -0.430 0.000 2.729 508 F HA 0.254 4.780 4.527 -0.002 0.000 0.315 508 F C 1.574 176.870 175.800 -0.840 0.000 1.102 508 F CA -0.316 57.179 58.000 -0.843 0.000 1.204 508 F CB -0.216 37.856 39.000 -1.546 0.000 1.052 508 F HN 0.286 nan 8.300 nan 0.000 0.551 509 T N -2.243 112.000 114.554 -0.519 0.000 2.589 509 T HA 0.806 5.155 4.350 -0.002 0.000 0.178 509 T C 0.798 175.078 174.700 -0.700 0.000 0.708 509 T CA 0.166 61.642 62.100 -1.041 0.000 1.734 509 T CB 0.448 68.661 68.868 -1.091 0.000 2.792 509 T HN 0.221 nan 8.240 nan 0.000 0.406 510 G N -0.061 108.307 108.800 -0.720 0.000 2.339 510 G HA2 0.547 4.506 3.960 -0.002 0.000 0.302 510 G HA3 0.547 4.506 3.960 -0.002 0.000 0.302 510 G C -1.111 173.637 174.900 -0.253 0.000 1.425 510 G CA -0.511 44.456 45.100 -0.221 0.000 0.899 510 G HN 0.912 nan 8.290 nan 0.000 0.619 511 A N -0.335 122.356 122.820 -0.215 0.000 2.425 511 A HA 0.789 5.107 4.320 -0.002 0.000 0.249 511 A C -0.783 176.587 177.584 -0.357 0.000 1.084 511 A CA 0.206 51.961 52.037 -0.470 0.000 0.781 511 A CB 0.119 18.250 19.000 -1.448 0.000 1.019 511 A HN 0.915 nan 8.150 nan 0.000 0.490 512 F N 0.359 120.183 119.950 -0.210 0.000 2.598 512 F HA 0.615 5.140 4.527 -0.002 0.000 0.327 512 F C 0.138 176.222 175.800 0.473 0.000 1.057 512 F CA -0.717 57.329 58.000 0.076 0.000 0.957 512 F CB 2.258 41.202 39.000 -0.094 0.000 1.278 512 F HN 0.400 nan 8.300 nan 0.000 0.484 513 V N 1.362 121.686 119.914 0.684 0.000 2.588 513 V HA 0.953 5.071 4.120 -0.002 0.000 0.304 513 V C -0.560 175.884 176.094 0.583 0.000 1.042 513 V CA 0.078 62.796 62.300 0.697 0.000 0.877 513 V CB 1.175 33.404 31.823 0.676 0.000 0.996 513 V HN 0.908 nan 8.190 nan 0.000 0.425 514 G N 5.439 114.590 108.800 0.585 0.000 2.749 514 G HA2 0.722 4.680 3.960 -0.002 0.000 0.300 514 G HA3 0.722 4.680 3.960 -0.002 0.000 0.300 514 G C -1.383 173.739 174.900 0.369 0.000 1.352 514 G CA -0.321 45.024 45.100 0.408 0.000 0.789 514 G HN 1.312 nan 8.290 nan 0.000 0.509 515 I N -1.262 119.368 120.570 0.101 0.000 2.647 515 I HA 0.763 4.932 4.170 -0.002 0.000 0.295 515 I C -1.295 174.679 176.117 -0.239 0.000 1.078 515 I CA -1.133 60.084 61.300 -0.137 0.000 1.048 515 I CB 2.621 40.270 38.000 -0.584 0.000 1.239 515 I HN 0.641 nan 8.210 nan 0.000 0.421 516 N N 3.845 122.416 118.700 -0.214 0.000 2.732 516 N HA 0.826 5.565 4.740 -0.002 0.000 0.259 516 N C -1.834 173.629 175.510 -0.078 0.000 1.402 516 N CA -0.714 52.205 53.050 -0.220 0.000 0.829 516 N CB 2.301 40.474 38.487 -0.524 0.000 1.495 516 N HN 0.995 nan 8.380 nan 0.000 0.511 517 A N 0.512 123.263 122.820 -0.115 0.000 2.427 517 A HA 0.732 5.051 4.320 -0.002 0.000 0.298 517 A C -1.174 176.343 177.584 -0.112 0.000 1.036 517 A CA -0.670 51.272 52.037 -0.158 0.000 0.701 517 A CB 0.760 19.699 19.000 -0.101 0.000 1.250 517 A HN 0.619 nan 8.150 nan 0.000 0.412 518 I N 1.754 122.264 120.570 -0.100 0.000 2.509 518 I HA 0.454 4.623 4.170 -0.002 0.000 0.293 518 I C -1.134 175.010 176.117 0.045 0.000 1.020 518 I CA -0.380 60.890 61.300 -0.050 0.000 1.088 518 I CB 2.319 40.257 38.000 -0.104 0.000 1.267 518 I HN 0.644 nan 8.210 nan 0.000 0.430 519 D N 6.649 127.068 120.400 0.032 0.000 2.328 519 D HA 0.240 4.878 4.640 -0.002 0.000 0.243 519 D C 0.524 176.820 176.300 -0.007 0.000 1.324 519 D CA -0.346 53.674 54.000 0.034 0.000 0.966 519 D CB 1.093 41.925 40.800 0.054 0.000 1.324 519 D HN 0.219 nan 8.370 nan 0.000 0.549 520 I N 1.748 122.309 120.570 -0.015 0.000 2.394 520 I HA -0.151 4.018 4.170 -0.002 0.000 0.251 520 I C 2.028 178.123 176.117 -0.038 0.000 1.136 520 I CA 0.916 62.205 61.300 -0.019 0.000 1.425 520 I CB -1.150 36.849 38.000 -0.003 0.000 1.079 520 I HN 0.354 nan 8.210 nan 0.000 0.425 521 T N 0.549 115.064 114.554 -0.064 0.000 2.720 521 T HA -0.053 4.296 4.350 -0.002 0.000 0.268 521 T C 1.649 176.310 174.700 -0.066 0.000 1.037 521 T CA 1.757 63.806 62.100 -0.084 0.000 1.144 521 T CB -0.360 68.431 68.868 -0.128 0.000 0.864 521 T HN 0.598 nan 8.240 nan 0.000 0.444 522 G N 0.390 109.156 108.800 -0.056 0.000 2.205 522 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.180 522 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.180 522 G C 0.861 175.728 174.900 -0.055 0.000 1.004 522 G CA 0.499 45.571 45.100 -0.047 0.000 0.670 522 G HN 0.611 nan 8.290 nan 0.000 0.496 523 T N -1.069 113.447 114.554 -0.064 0.000 3.148 523 T HA 0.504 4.853 4.350 -0.002 0.000 0.253 523 T C 1.696 176.365 174.700 -0.051 0.000 1.134 523 T CA 1.460 63.518 62.100 -0.070 0.000 1.051 523 T CB 0.240 69.052 68.868 -0.094 0.000 0.959 523 T HN 2.186 nan 8.240 nan 0.000 0.525 524 A N 0.221 123.023 122.820 -0.030 0.000 2.745 524 A HA -0.124 4.195 4.320 -0.002 0.000 0.296 524 A C 0.323 177.970 177.584 0.104 0.000 1.500 524 A CA 0.325 52.367 52.037 0.008 0.000 0.766 524 A CB -2.629 16.315 19.000 -0.094 0.000 1.030 524 A HN 0.655 nan 8.150 nan 0.000 0.489 525 L N 1.600 122.876 121.223 0.089 0.000 2.559 525 L HA 0.334 4.673 4.340 -0.002 0.000 0.274 525 L C -1.490 175.535 176.870 0.259 0.000 1.205 525 L CA -0.565 54.331 54.840 0.094 0.000 0.907 525 L CB 0.206 42.239 42.059 -0.042 0.000 1.153 525 L HN 0.365 nan 8.230 nan 0.000 0.490 526 P HA 0.276 nan 4.420 nan 0.000 0.280 526 P C -1.599 175.826 177.300 0.208 0.000 1.244 526 P CA -0.498 62.687 63.100 0.142 0.000 0.784 526 P CB 1.285 33.028 31.700 0.072 0.000 0.913 527 A N 2.808 125.659 122.820 0.051 0.000 2.330 527 A HA 0.502 4.821 4.320 -0.002 0.000 0.313 527 A C -0.777 176.646 177.584 -0.268 0.000 1.124 527 A CA -0.516 51.443 52.037 -0.130 0.000 0.774 527 A CB 0.530 19.251 19.000 -0.464 0.000 1.198 527 A HN 0.365 nan 8.150 nan 0.000 0.465 528 D N 1.906 122.121 120.400 -0.308 0.000 2.349 528 D HA 0.501 5.140 4.640 -0.002 0.000 0.232 528 D C -1.176 175.058 176.300 -0.110 0.000 1.071 528 D CA 0.454 54.361 54.000 -0.154 0.000 0.832 528 D CB 0.811 41.451 40.800 -0.267 0.000 1.086 528 D HN 0.317 nan 8.370 nan 0.000 0.504 529 F N 1.291 121.338 119.950 0.162 0.000 2.388 529 F HA 0.157 4.683 4.527 -0.002 0.000 0.358 529 F C 1.582 177.527 175.800 0.241 0.000 1.122 529 F CA -0.787 57.298 58.000 0.142 0.000 1.056 529 F CB 1.520 40.546 39.000 0.043 0.000 1.155 529 F HN 0.152 nan 8.300 nan 0.000 0.461 530 D N 2.213 122.776 120.400 0.272 0.000 2.234 530 D HA -0.068 4.570 4.640 -0.002 0.000 0.205 530 D C -0.418 176.082 176.300 0.334 0.000 0.962 530 D CA 1.388 55.357 54.000 -0.052 0.000 0.855 530 D CB 0.242 41.021 40.800 -0.034 0.000 0.951 530 D HN 0.462 nan 8.370 nan 0.000 0.500 531 Y N -3.134 117.410 120.300 0.408 0.000 2.713 531 Y HA 0.515 5.064 4.550 -0.002 0.000 0.335 531 Y C -1.944 174.175 175.900 0.364 0.000 1.222 531 Y CA -1.911 56.325 58.100 0.227 0.000 1.061 531 Y CB 0.638 39.162 38.460 0.107 0.000 1.314 531 Y HN -0.214 nan 8.280 nan 0.000 0.453 532 F N 1.384 121.454 119.950 0.199 0.000 2.617 532 F HA 0.607 5.132 4.527 -0.003 0.000 0.325 532 F C -0.960 175.028 175.800 0.313 0.000 1.179 532 F CA -0.340 57.833 58.000 0.290 0.000 0.965 532 F CB 1.977 41.178 39.000 0.334 0.000 1.232 532 F HN 0.848 nan 8.300 nan 0.000 0.461 533 T N 5.170 119.678 114.554 -0.077 0.000 2.859 533 T HA 0.489 4.838 4.350 -0.002 0.000 0.281 533 T C -2.067 172.597 174.700 -0.060 0.000 1.005 533 T CA -0.247 61.872 62.100 0.030 0.000 1.025 533 T CB 0.838 69.750 68.868 0.074 0.000 0.977 533 T HN 0.541 nan 8.240 nan 0.000 0.458 534 Y N 3.740 124.045 120.300 0.007 0.000 2.307 534 Y HA 0.520 5.069 4.550 -0.002 0.000 0.323 534 Y C -0.875 175.068 175.900 0.072 0.000 1.100 534 Y CA -0.857 57.245 58.100 0.003 0.000 1.140 534 Y CB 1.045 39.492 38.460 -0.021 0.000 1.159 534 Y HN 0.583 nan 8.280 nan 0.000 0.436 535 K N 5.953 126.126 120.400 -0.378 0.000 2.559 535 K HA 0.340 4.659 4.320 -0.002 0.000 0.249 535 K C -1.099 175.293 176.600 -0.348 0.000 0.958 535 K CA -0.439 55.687 56.287 -0.269 0.000 0.901 535 K CB 0.959 33.385 32.500 -0.124 0.000 1.124 535 K HN 0.775 nan 8.250 nan 0.000 0.437 536 E N 4.251 124.241 120.200 -0.349 0.000 2.360 536 E HA 0.142 4.491 4.350 -0.002 0.000 0.269 536 E C -0.217 176.339 176.600 -0.074 0.000 1.022 536 E CA -0.066 56.218 56.400 -0.193 0.000 0.887 536 E CB 1.055 30.685 29.700 -0.117 0.000 0.990 536 E HN 0.426 nan 8.360 nan 0.000 0.426 537 L N 0.000 121.205 121.223 -0.030 0.000 2.949 537 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 537 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 537 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 537 L HN 0.000 nan 8.230 nan 0.000 0.502