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 1upx_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNAMFCYQCQ ETVGNKGCTQ VGVCGKKPET AALQDALIYV TKGLGQIATR DATA SEQUENCE LRAEGKAVDH RIDRLVTGNL FATITNANFD DDILAERVRM TCAAKKELAA DATA SEQUENCE SLTDKSGLSD AALWEASEKS AMLAKAGTVG VMATTDDDVR SLRWLITFGL DATA SEQUENCE KGMAAYAKHA DVLGKHENSL DAFMQEALAK TLDDSLSVAD LVALTLETGK DATA SEQUENCE FGVSAMALLD AANTGTYGHP EITKVNIGVG SNPGILISGH DLRDLEMLLK DATA SEQUENCE QTEGTGVDVY THSEMLPAHY YPAFKKYAHF KGNYGNAWWK QKEEFESFNG DATA SEQUENCE PVLLTTNCLV PPKDSYKDRV YTTGIVGFTG CKHIPGEIGE HKDFSAIIAH DATA SEQUENCE AKTCPAPTEI ESGEIIGGFA HNQVLALADK VIDAVKSGAI KKFVVMAGCD DATA SEQUENCE GRAKSRSYYT DFAEGLPKDT VILTAGCAKY RYNKLNLGDI GGIPRVLDAG DATA SEQUENCE QCNDSYSLAV IALKLKEVFG LEDVNDLPIV YNIAWYEQKA VIVLLALLSL DATA SEQUENCE GVKNIHLGPT LPAFLSPNVA KVLVEQFNIG GITSPQDDLK AFFG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 2 N N 0.964 119.667 118.700 0.005 0.000 2.520 2 N HA 0.395 5.136 4.740 0.001 0.000 0.273 2 N C 1.162 176.681 175.510 0.014 0.000 1.155 2 N CA -0.065 53.001 53.050 0.027 0.000 0.967 2 N CB 0.858 39.387 38.487 0.071 0.000 1.092 2 N HN 0.703 nan 8.380 nan 0.000 0.457 3 A N 3.079 125.907 122.820 0.013 0.000 2.015 3 A HA -0.060 4.260 4.320 0.001 0.000 0.219 3 A C 0.708 178.293 177.584 0.002 0.000 1.163 3 A CA 1.273 53.312 52.037 0.004 0.000 0.646 3 A CB -0.413 18.590 19.000 0.005 0.000 0.806 3 A HN 0.807 nan 8.150 nan 0.000 0.448 4 M N -5.343 114.263 119.600 0.011 0.000 2.721 4 M HA 0.750 5.231 4.480 0.001 0.000 0.271 4 M C -1.603 174.728 176.300 0.051 0.000 1.259 4 M CA -0.752 54.550 55.300 0.004 0.000 0.835 4 M CB 1.847 34.431 32.600 -0.027 0.000 1.689 4 M HN 0.001 nan 8.290 nan 0.000 0.470 5 F N 1.514 121.384 119.950 -0.133 0.000 2.730 5 F HA 0.709 5.237 4.527 0.001 0.000 0.335 5 F C -1.902 173.768 175.800 -0.217 0.000 1.212 5 F CA -0.586 57.303 58.000 -0.185 0.000 1.016 5 F CB 1.633 40.480 39.000 -0.255 0.000 1.290 5 F HN 1.011 nan 8.300 nan 0.000 0.495 6 C N 7.478 126.347 119.300 -0.719 0.000 2.608 6 C HA 0.581 5.041 4.460 0.001 0.000 0.325 6 C C -0.519 174.223 174.990 -0.413 0.000 1.147 6 C CA -0.344 58.429 59.018 -0.409 0.000 1.359 6 C CB 0.639 28.257 27.740 -0.204 0.000 1.912 6 C HN 0.905 nan 8.230 nan 0.000 0.466 7 Y N 3.744 123.880 120.300 -0.274 0.000 2.777 7 Y HA 0.257 4.807 4.550 0.001 0.000 0.248 7 Y C 1.223 177.176 175.900 0.089 0.000 1.127 7 Y CA -0.390 57.659 58.100 -0.085 0.000 1.149 7 Y CB -0.411 38.082 38.460 0.056 0.000 1.230 7 Y HN 0.757 nan 8.280 nan 0.000 0.586 8 Q N 1.113 120.889 119.800 -0.039 0.000 2.432 8 Q HA 0.127 4.468 4.340 0.001 0.000 0.205 8 Q C 0.815 176.699 176.000 -0.194 0.000 0.945 8 Q CA 0.580 56.008 55.803 -0.624 0.000 0.924 8 Q CB 0.260 28.234 28.738 -1.272 0.000 1.016 8 Q HN 0.514 nan 8.270 nan 0.000 0.503 9 C N -1.828 117.395 119.300 -0.127 0.000 2.630 9 C HA 0.375 4.835 4.460 0.001 0.000 0.346 9 C C 1.497 176.282 174.990 -0.342 0.000 1.245 9 C CA -0.762 58.064 59.018 -0.320 0.000 1.804 9 C CB 2.078 29.398 27.740 -0.701 0.000 2.279 9 C HN 0.396 nan 8.230 nan 0.000 0.498 10 Q N 0.458 119.707 119.800 -0.917 0.000 2.226 10 Q HA -0.109 4.231 4.340 0.001 0.000 0.204 10 Q C 1.460 177.316 176.000 -0.240 0.000 0.975 10 Q CA 1.946 57.233 55.803 -0.860 0.000 0.866 10 Q CB -0.066 27.891 28.738 -1.301 0.000 0.915 10 Q HN 0.924 nan 8.270 nan 0.000 0.440 11 E N 0.442 120.584 120.200 -0.097 0.000 2.476 11 E HA 0.029 4.380 4.350 0.001 0.000 0.191 11 E C 0.079 176.690 176.600 0.019 0.000 1.064 11 E CA -0.213 56.205 56.400 0.029 0.000 0.866 11 E CB 0.215 30.024 29.700 0.181 0.000 0.952 11 E HN 0.120 nan 8.360 nan 0.000 0.492 12 T N 0.862 115.414 114.554 -0.003 0.000 2.946 12 T HA -0.028 4.323 4.350 0.001 0.000 0.312 12 T C 0.453 175.163 174.700 0.017 0.000 1.066 12 T CA -0.317 61.786 62.100 0.006 0.000 1.138 12 T CB 0.502 69.390 68.868 0.034 0.000 1.014 12 T HN -0.172 nan 8.240 nan 0.000 0.544 13 V N 5.613 125.528 119.914 0.001 0.000 2.557 13 V HA 0.268 4.389 4.120 0.001 0.000 0.301 13 V C 1.834 177.947 176.094 0.031 0.000 1.026 13 V CA 1.066 63.374 62.300 0.013 0.000 1.137 13 V CB 0.123 31.948 31.823 0.003 0.000 0.917 13 V HN 1.314 nan 8.190 nan 0.000 0.484 14 G N 4.963 113.783 108.800 0.033 0.000 2.180 14 G HA2 -0.370 3.590 3.960 0.001 0.000 0.263 14 G HA3 -0.370 3.590 3.960 0.001 0.000 0.263 14 G C 0.613 175.546 174.900 0.055 0.000 0.989 14 G CA 0.662 45.786 45.100 0.041 0.000 0.692 14 G HN 1.284 nan 8.290 nan 0.000 0.526 15 N N -1.403 117.332 118.700 0.057 0.000 2.710 15 N HA -0.182 4.559 4.740 0.001 0.000 0.249 15 N C 1.210 176.786 175.510 0.110 0.000 1.059 15 N CA 2.163 55.258 53.050 0.077 0.000 0.720 15 N CB -0.749 37.778 38.487 0.067 0.000 0.983 15 N HN 0.861 nan 8.380 nan 0.000 0.544 16 K N -1.803 118.673 120.400 0.127 0.000 2.485 16 K HA 0.430 4.751 4.320 0.001 0.000 0.200 16 K C 0.627 177.372 176.600 0.242 0.000 1.344 16 K CA 0.503 56.905 56.287 0.193 0.000 0.948 16 K CB 1.058 33.650 32.500 0.153 0.000 1.454 16 K HN 0.221 nan 8.250 nan 0.000 0.502 17 G N 0.525 109.364 108.800 0.066 0.000 2.351 17 G HA2 0.106 4.067 3.960 0.001 0.000 0.296 17 G HA3 0.106 4.067 3.960 0.001 0.000 0.296 17 G C -1.284 173.464 174.900 -0.253 0.000 1.685 17 G CA -1.050 43.906 45.100 -0.241 0.000 0.936 17 G HN 0.110 nan 8.290 nan 0.000 0.714 18 C N 2.234 121.326 119.300 -0.346 0.000 2.373 18 C HA 0.573 5.033 4.460 0.001 0.000 0.354 18 C C 1.875 176.718 174.990 -0.245 0.000 1.249 18 C CA 0.371 59.262 59.018 -0.212 0.000 1.784 18 C CB -0.308 27.342 27.740 -0.149 0.000 2.408 18 C HN 0.975 nan 8.230 nan 0.000 0.542 19 T N -0.632 113.862 114.554 -0.100 0.000 2.985 19 T HA 0.045 4.396 4.350 0.001 0.000 0.254 19 T C 1.107 175.805 174.700 -0.002 0.000 1.021 19 T CA 0.387 62.476 62.100 -0.019 0.000 0.957 19 T CB 0.172 69.074 68.868 0.057 0.000 1.047 19 T HN 0.566 nan 8.240 nan 0.000 0.511 20 Q N 1.249 121.044 119.800 -0.009 0.000 2.631 20 Q HA 0.401 4.741 4.340 0.001 0.000 0.220 20 Q C -0.100 175.903 176.000 0.004 0.000 0.819 20 Q CA 0.675 56.479 55.803 0.003 0.000 0.914 20 Q CB 1.061 29.805 28.738 0.010 0.000 1.248 20 Q HN 0.429 nan 8.270 nan 0.000 0.629 21 V N 0.157 120.075 119.914 0.007 0.000 2.925 21 V HA 0.876 4.996 4.120 0.001 0.000 0.311 21 V C 0.215 176.322 176.094 0.022 0.000 1.104 21 V CA -0.917 61.397 62.300 0.023 0.000 0.954 21 V CB 1.312 33.157 31.823 0.038 0.000 1.022 21 V HN 0.249 nan 8.190 nan 0.000 0.427 22 G N 0.648 109.473 108.800 0.043 0.000 2.467 22 G HA2 0.413 4.374 3.960 0.001 0.000 0.257 22 G HA3 0.413 4.374 3.960 0.001 0.000 0.257 22 G C 0.844 175.793 174.900 0.083 0.000 1.227 22 G CA -0.172 44.956 45.100 0.048 0.000 0.835 22 G HN 0.775 nan 8.290 nan 0.000 0.556 23 V N 1.424 121.382 119.914 0.075 0.000 2.568 23 V HA -0.266 3.854 4.120 0.001 0.000 0.253 23 V C 2.964 179.157 176.094 0.165 0.000 1.072 23 V CA 2.142 64.503 62.300 0.101 0.000 1.084 23 V CB -0.851 31.025 31.823 0.088 0.000 0.676 23 V HN 1.006 nan 8.190 nan 0.000 0.469 24 C N -0.354 119.070 119.300 0.208 0.000 2.500 24 C HA 0.509 4.969 4.460 0.001 0.000 0.273 24 C C 2.050 177.252 174.990 0.354 0.000 1.428 24 C CA -0.032 59.175 59.018 0.315 0.000 1.766 24 C CB -0.835 27.100 27.740 0.326 0.000 1.817 24 C HN 0.848 nan 8.230 nan 0.000 0.543 25 G N 0.408 109.371 108.800 0.271 0.000 2.179 25 G HA2 -0.231 3.730 3.960 0.001 0.000 0.220 25 G HA3 -0.231 3.730 3.960 0.001 0.000 0.220 25 G C 0.068 175.172 174.900 0.339 0.000 0.990 25 G CA 0.183 45.429 45.100 0.244 0.000 0.646 25 G HN 0.782 nan 8.290 nan 0.000 0.517 26 K N 1.638 122.272 120.400 0.390 0.000 2.412 26 K HA 0.376 4.697 4.320 0.001 0.000 0.284 26 K C 0.651 177.343 176.600 0.155 0.000 1.046 26 K CA -0.035 56.431 56.287 0.299 0.000 0.999 26 K CB 0.186 32.751 32.500 0.109 0.000 0.941 26 K HN 0.308 nan 8.250 nan 0.000 0.474 27 K N 5.167 125.650 120.400 0.137 0.000 2.126 27 K HA 0.106 4.427 4.320 0.001 0.000 0.257 27 K C -1.637 174.986 176.600 0.038 0.000 1.007 27 K CA -1.862 54.468 56.287 0.072 0.000 0.928 27 K CB 0.689 33.224 32.500 0.058 0.000 1.013 27 K HN 0.424 nan 8.250 nan 0.000 0.473 28 P HA -0.184 nan 4.420 nan 0.000 0.218 28 P C 0.388 177.690 177.300 0.002 0.000 1.148 28 P CA 1.485 64.589 63.100 0.005 0.000 0.822 28 P CB 0.240 31.943 31.700 0.004 0.000 0.784 29 E N -0.658 119.546 120.200 0.006 0.000 2.107 29 E HA -0.082 4.268 4.350 0.001 0.000 0.191 29 E C 1.947 178.549 176.600 0.002 0.000 0.982 29 E CA 1.297 57.699 56.400 0.003 0.000 0.809 29 E CB -0.530 29.172 29.700 0.003 0.000 0.756 29 E HN 0.260 nan 8.360 nan 0.000 0.459 30 T N 1.058 115.615 114.554 0.006 0.000 2.746 30 T HA -0.153 4.198 4.350 0.001 0.000 0.267 30 T C 2.037 176.729 174.700 -0.013 0.000 1.039 30 T CA 1.231 63.330 62.100 -0.001 0.000 1.142 30 T CB -0.209 68.670 68.868 0.019 0.000 0.866 30 T HN 0.229 nan 8.240 nan 0.000 0.444 31 A N 1.471 124.284 122.820 -0.012 0.000 1.933 31 A HA 0.118 4.439 4.320 0.001 0.000 0.218 31 A C 2.636 180.209 177.584 -0.017 0.000 1.175 31 A CA 1.876 53.899 52.037 -0.025 0.000 0.628 31 A CB -1.081 17.900 19.000 -0.032 0.000 0.814 31 A HN 0.513 nan 8.150 nan 0.000 0.444 32 A N -0.277 122.535 122.820 -0.013 0.000 1.902 32 A HA -0.021 4.299 4.320 0.001 0.000 0.217 32 A C 2.163 179.749 177.584 0.003 0.000 1.181 32 A CA 1.459 53.487 52.037 -0.015 0.000 0.623 32 A CB -0.590 18.401 19.000 -0.015 0.000 0.818 32 A HN 0.471 nan 8.150 nan 0.000 0.443 33 L N -0.772 120.459 121.223 0.014 0.000 2.083 33 L HA -0.250 4.091 4.340 0.001 0.000 0.209 33 L C 2.894 179.790 176.870 0.043 0.000 1.083 33 L CA 1.491 56.353 54.840 0.035 0.000 0.752 33 L CB -0.591 41.484 42.059 0.026 0.000 0.899 33 L HN 0.495 nan 8.230 nan 0.000 0.433 34 Q N -0.254 119.561 119.800 0.025 0.000 2.124 34 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 34 Q C 1.767 177.814 176.000 0.078 0.000 0.977 34 Q CA 1.453 57.280 55.803 0.041 0.000 0.850 34 Q CB -0.119 28.626 28.738 0.012 0.000 0.901 34 Q HN 0.476 nan 8.270 nan 0.000 0.429 35 D N 0.588 121.022 120.400 0.057 0.000 2.117 35 D HA -0.126 4.515 4.640 0.001 0.000 0.197 35 D C 1.765 178.119 176.300 0.091 0.000 0.987 35 D CA 1.359 55.405 54.000 0.076 0.000 0.829 35 D CB -0.190 40.610 40.800 0.000 0.000 0.961 35 D HN 0.255 nan 8.370 nan 0.000 0.460 36 A N 0.495 123.350 122.820 0.059 0.000 1.933 36 A HA -0.125 4.195 4.320 0.001 0.000 0.218 36 A C 2.122 179.834 177.584 0.214 0.000 1.175 36 A CA 0.929 53.026 52.037 0.100 0.000 0.628 36 A CB -0.637 18.436 19.000 0.121 0.000 0.814 36 A HN 0.244 nan 8.150 nan 0.000 0.444 37 L N -0.230 121.091 121.223 0.162 0.000 2.056 37 L HA -0.084 4.256 4.340 0.001 0.000 0.207 37 L C 2.064 179.020 176.870 0.143 0.000 1.078 37 L CA 1.510 56.437 54.840 0.146 0.000 0.749 37 L CB -0.370 41.748 42.059 0.097 0.000 0.901 37 L HN 0.313 nan 8.230 nan 0.000 0.433 38 I N -1.187 119.480 120.570 0.161 0.000 2.226 38 I HA -0.300 3.871 4.170 0.001 0.000 0.245 38 I C 2.456 178.672 176.117 0.165 0.000 1.100 38 I CA 1.351 62.746 61.300 0.159 0.000 1.374 38 I CB -1.373 36.769 38.000 0.237 0.000 1.057 38 I HN 0.349 nan 8.210 nan 0.000 0.413 39 Y N 2.375 122.710 120.300 0.058 0.000 2.097 39 Y HA -0.245 4.306 4.550 0.001 0.000 0.282 39 Y C 2.584 178.510 175.900 0.044 0.000 1.152 39 Y CA 2.388 60.502 58.100 0.022 0.000 1.136 39 Y CB -0.549 37.892 38.460 -0.032 0.000 0.975 39 Y HN 0.068 nan 8.280 nan 0.000 0.498 40 V N -3.543 116.441 119.914 0.117 0.000 2.809 40 V HA -0.133 3.988 4.120 0.001 0.000 0.256 40 V C 1.920 178.003 176.094 -0.018 0.000 1.080 40 V CA 2.081 64.401 62.300 0.033 0.000 1.102 40 V CB -1.356 30.583 31.823 0.193 0.000 0.705 40 V HN 0.406 nan 8.190 nan 0.000 0.475 41 T N 0.449 115.006 114.554 0.006 0.000 2.821 41 T HA -0.107 4.244 4.350 0.001 0.000 0.267 41 T C 1.871 176.526 174.700 -0.075 0.000 1.046 41 T CA 2.006 64.091 62.100 -0.025 0.000 1.139 41 T CB -0.259 68.607 68.868 -0.003 0.000 0.871 41 T HN 0.563 nan 8.240 nan 0.000 0.454 42 K N 0.595 120.937 120.400 -0.096 0.000 2.097 42 K HA 0.000 4.321 4.320 0.001 0.000 0.205 42 K C 2.624 179.126 176.600 -0.163 0.000 1.050 42 K CA 1.109 57.311 56.287 -0.143 0.000 0.938 42 K CB -0.403 32.005 32.500 -0.153 0.000 0.718 42 K HN 0.356 nan 8.250 nan 0.000 0.442 43 G N 1.653 110.334 108.800 -0.197 0.000 2.418 43 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 43 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 43 G C 1.435 176.263 174.900 -0.119 0.000 1.158 43 G CA 0.460 45.449 45.100 -0.185 0.000 0.771 43 G HN 0.153 nan 8.290 nan 0.000 0.545 44 L N 1.710 122.875 121.223 -0.096 0.000 2.046 44 L HA 0.138 4.478 4.340 0.001 0.000 0.208 44 L C 2.752 179.572 176.870 -0.084 0.000 1.077 44 L CA 2.326 57.121 54.840 -0.075 0.000 0.747 44 L CB -1.034 40.989 42.059 -0.059 0.000 0.896 44 L HN 0.157 nan 8.230 nan 0.000 0.432 45 G N -1.405 107.334 108.800 -0.101 0.000 2.440 45 G HA2 -0.291 3.669 3.960 0.001 0.000 0.218 45 G HA3 -0.291 3.669 3.960 0.001 0.000 0.218 45 G C 1.466 176.298 174.900 -0.113 0.000 1.154 45 G CA 0.826 45.857 45.100 -0.116 0.000 0.767 45 G HN 0.552 nan 8.290 nan 0.000 0.552 46 Q N -0.313 119.419 119.800 -0.113 0.000 2.050 46 Q HA -0.009 4.332 4.340 0.001 0.000 0.202 46 Q C 2.624 178.577 176.000 -0.079 0.000 0.980 46 Q CA 1.094 56.837 55.803 -0.100 0.000 0.840 46 Q CB -0.186 28.492 28.738 -0.100 0.000 0.898 46 Q HN 0.543 nan 8.270 nan 0.000 0.424 47 I N 0.449 120.976 120.570 -0.072 0.000 2.202 47 I HA -0.264 3.906 4.170 0.001 0.000 0.242 47 I C 2.408 178.495 176.117 -0.051 0.000 1.091 47 I CA 0.997 62.263 61.300 -0.056 0.000 1.368 47 I CB -0.373 37.596 38.000 -0.052 0.000 1.058 47 I HN 0.157 nan 8.210 nan 0.000 0.410 48 A N 0.203 122.989 122.820 -0.056 0.000 1.902 48 A HA -0.197 4.123 4.320 0.001 0.000 0.217 48 A C 2.386 179.940 177.584 -0.049 0.000 1.181 48 A CA 2.394 54.401 52.037 -0.049 0.000 0.623 48 A CB -1.103 17.865 19.000 -0.053 0.000 0.818 48 A HN 0.382 nan 8.150 nan 0.000 0.443 49 T N -0.376 114.140 114.554 -0.065 0.000 2.746 49 T HA -0.148 4.202 4.350 0.001 0.000 0.267 49 T C 2.061 176.733 174.700 -0.048 0.000 1.039 49 T CA 1.650 63.710 62.100 -0.065 0.000 1.142 49 T CB -0.229 68.585 68.868 -0.090 0.000 0.866 49 T HN 0.514 nan 8.240 nan 0.000 0.444 50 R N 0.277 120.749 120.500 -0.046 0.000 2.092 50 R HA 0.085 4.425 4.340 0.001 0.000 0.231 50 R C 2.438 178.722 176.300 -0.026 0.000 1.119 50 R CA 0.875 56.954 56.100 -0.035 0.000 0.970 50 R CB -0.433 29.845 30.300 -0.036 0.000 0.864 50 R HN 0.356 nan 8.270 nan 0.000 0.440 51 L N 0.123 121.331 121.223 -0.026 0.000 2.017 51 L HA -0.173 4.167 4.340 0.001 0.000 0.208 51 L C 2.516 179.378 176.870 -0.013 0.000 1.073 51 L CA 1.443 56.272 54.840 -0.018 0.000 0.745 51 L CB -0.319 41.729 42.059 -0.018 0.000 0.894 51 L HN 0.138 nan 8.230 nan 0.000 0.432 52 R N -0.150 120.341 120.500 -0.014 0.000 2.120 52 R HA -0.127 4.213 4.340 0.001 0.000 0.234 52 R C 2.183 178.479 176.300 -0.006 0.000 1.123 52 R CA 1.270 57.366 56.100 -0.007 0.000 0.975 52 R CB -0.427 29.868 30.300 -0.008 0.000 0.866 52 R HN 0.340 nan 8.270 nan 0.000 0.446 53 A N 1.627 124.440 122.820 -0.012 0.000 2.206 53 A HA -0.114 4.207 4.320 0.001 0.000 0.211 53 A C 1.485 179.065 177.584 -0.007 0.000 1.158 53 A CA 0.835 52.866 52.037 -0.010 0.000 0.761 53 A CB -0.202 18.788 19.000 -0.016 0.000 0.801 53 A HN 0.525 nan 8.150 nan 0.000 0.473 54 E N -1.817 118.379 120.200 -0.007 0.000 2.476 54 E HA 0.387 4.738 4.350 0.001 0.000 0.196 54 E C 0.889 177.487 176.600 -0.002 0.000 1.029 54 E CA 0.315 56.712 56.400 -0.005 0.000 0.896 54 E CB -0.266 29.429 29.700 -0.007 0.000 1.012 54 E HN 0.589 nan 8.360 nan 0.000 0.475 55 G N 1.533 110.334 108.800 0.000 0.000 2.143 55 G HA2 -0.299 3.661 3.960 0.001 0.000 0.249 55 G HA3 -0.299 3.661 3.960 0.001 0.000 0.249 55 G C -0.017 174.886 174.900 0.004 0.000 0.981 55 G CA 0.308 45.410 45.100 0.003 0.000 0.665 55 G HN 0.237 nan 8.290 nan 0.000 0.528 56 K N 0.400 120.801 120.400 0.002 0.000 2.098 56 K HA 0.690 5.011 4.320 0.001 0.000 0.261 56 K C 0.671 177.274 176.600 0.006 0.000 0.987 56 K CA -0.004 56.284 56.287 0.002 0.000 0.916 56 K CB 1.503 34.002 32.500 -0.002 0.000 1.039 56 K HN 0.441 nan 8.250 nan 0.000 0.455 57 A N 1.770 124.596 122.820 0.009 0.000 2.388 57 A HA 0.337 4.658 4.320 0.001 0.000 0.257 57 A C -0.362 177.230 177.584 0.014 0.000 1.095 57 A CA -0.472 51.575 52.037 0.016 0.000 0.791 57 A CB 0.466 19.478 19.000 0.020 0.000 1.029 57 A HN 0.407 nan 8.150 nan 0.000 0.489 58 V N 3.123 123.049 119.914 0.021 0.000 2.409 58 V HA 0.184 4.304 4.120 0.001 0.000 0.291 58 V C -0.158 175.957 176.094 0.035 0.000 1.020 58 V CA -0.639 61.670 62.300 0.017 0.000 0.848 58 V CB 1.416 33.244 31.823 0.007 0.000 0.990 58 V HN 1.024 nan 8.190 nan 0.000 0.430 59 D N 1.926 122.341 120.400 0.026 0.000 2.472 59 D HA -0.023 4.617 4.640 0.001 0.000 0.237 59 D C 1.366 177.696 176.300 0.050 0.000 1.141 59 D CA 0.462 54.486 54.000 0.040 0.000 0.875 59 D CB 0.486 41.295 40.800 0.015 0.000 1.192 59 D HN 0.676 nan 8.370 nan 0.000 0.450 60 H N 4.420 123.472 119.070 -0.029 0.000 2.489 60 H HA -0.122 4.434 4.556 0.001 0.000 0.293 60 H C 1.885 177.163 175.328 -0.083 0.000 1.066 60 H CA 1.155 57.158 56.048 -0.076 0.000 1.305 60 H CB 0.413 30.078 29.762 -0.162 0.000 1.386 60 H HN 0.492 nan 8.280 nan 0.000 0.551 61 R N 0.262 120.684 120.500 -0.129 0.000 2.127 61 R HA -0.109 4.232 4.340 0.001 0.000 0.238 61 R C 1.842 178.047 176.300 -0.158 0.000 1.134 61 R CA 1.339 57.346 56.100 -0.155 0.000 0.975 61 R CB -0.399 29.860 30.300 -0.069 0.000 0.865 61 R HN 0.229 nan 8.270 nan 0.000 0.447 62 I N 2.679 123.178 120.570 -0.118 0.000 2.226 62 I HA -0.212 3.959 4.170 0.001 0.000 0.245 62 I C 1.520 177.561 176.117 -0.127 0.000 1.100 62 I CA 1.445 62.688 61.300 -0.096 0.000 1.374 62 I CB -1.124 36.841 38.000 -0.059 0.000 1.057 62 I HN 0.171 nan 8.210 nan 0.000 0.413 63 D N 0.811 121.105 120.400 -0.176 0.000 2.123 63 D HA -0.185 4.455 4.640 0.001 0.000 0.196 63 D C 2.320 178.485 176.300 -0.225 0.000 0.992 63 D CA 1.160 55.048 54.000 -0.185 0.000 0.833 63 D CB -0.306 40.379 40.800 -0.191 0.000 0.954 63 D HN 0.363 nan 8.370 nan 0.000 0.455 64 R N -0.179 120.116 120.500 -0.341 0.000 2.092 64 R HA -0.047 4.293 4.340 0.001 0.000 0.231 64 R C 2.267 178.496 176.300 -0.117 0.000 1.119 64 R CA 0.296 56.255 56.100 -0.234 0.000 0.970 64 R CB -0.337 29.807 30.300 -0.260 0.000 0.864 64 R HN 0.126 nan 8.270 nan 0.000 0.440 65 L N 0.704 121.863 121.223 -0.108 0.000 2.046 65 L HA -0.139 4.201 4.340 0.001 0.000 0.208 65 L C 2.036 178.881 176.870 -0.043 0.000 1.077 65 L CA 1.591 56.394 54.840 -0.062 0.000 0.747 65 L CB -0.336 41.687 42.059 -0.059 0.000 0.896 65 L HN -0.104 nan 8.230 nan 0.000 0.432 66 V N -0.289 119.593 119.914 -0.054 0.000 2.295 66 V HA -0.297 3.824 4.120 0.001 0.000 0.246 66 V C 2.700 178.785 176.094 -0.016 0.000 1.049 66 V CA 2.174 64.451 62.300 -0.039 0.000 1.024 66 V CB -1.297 30.493 31.823 -0.055 0.000 0.648 66 V HN 0.756 nan 8.190 nan 0.000 0.447 67 T N -1.456 113.089 114.554 -0.015 0.000 2.821 67 T HA -0.073 4.277 4.350 0.001 0.000 0.267 67 T C 1.983 176.730 174.700 0.079 0.000 1.046 67 T CA 1.445 63.560 62.100 0.024 0.000 1.139 67 T CB -0.811 68.075 68.868 0.030 0.000 0.871 67 T HN 0.464 nan 8.240 nan 0.000 0.454 68 G N 1.774 110.604 108.800 0.050 0.000 2.422 68 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 68 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 68 G C 1.702 176.642 174.900 0.066 0.000 1.146 68 G CA 0.661 45.797 45.100 0.060 0.000 0.769 68 G HN 0.465 nan 8.290 nan 0.000 0.547 69 N N 0.548 119.273 118.700 0.042 0.000 2.084 69 N HA -0.031 4.709 4.740 0.001 0.000 0.190 69 N C 2.290 177.842 175.510 0.070 0.000 1.030 69 N CA 0.706 53.782 53.050 0.044 0.000 0.849 69 N CB -0.467 38.037 38.487 0.028 0.000 1.012 69 N HN 0.294 nan 8.380 nan 0.000 0.423 70 L N -0.516 120.749 121.223 0.070 0.000 2.017 70 L HA -0.118 4.222 4.340 0.001 0.000 0.208 70 L C 2.215 179.163 176.870 0.130 0.000 1.073 70 L CA 1.074 55.958 54.840 0.074 0.000 0.745 70 L CB -0.464 41.611 42.059 0.026 0.000 0.894 70 L HN 0.146 nan 8.230 nan 0.000 0.432 71 F N 0.359 120.294 119.950 -0.025 0.000 2.171 71 F HA -0.241 4.286 4.527 0.001 0.000 0.300 71 F C 2.504 178.289 175.800 -0.025 0.000 1.090 71 F CA 0.627 58.607 58.000 -0.033 0.000 1.293 71 F CB 0.084 39.057 39.000 -0.045 0.000 1.013 71 F HN 0.070 nan 8.300 nan 0.000 0.486 72 A N -0.429 122.492 122.820 0.169 0.000 2.070 72 A HA -0.225 4.095 4.320 0.001 0.000 0.220 72 A C 1.867 179.470 177.584 0.031 0.000 1.159 72 A CA 1.980 54.046 52.037 0.049 0.000 0.656 72 A CB -1.189 17.820 19.000 0.014 0.000 0.800 72 A HN 0.474 nan 8.150 nan 0.000 0.453 73 T N -2.882 111.710 114.554 0.062 0.000 3.086 73 T HA 0.420 4.770 4.350 0.001 0.000 0.250 73 T C 0.516 175.223 174.700 0.013 0.000 1.074 73 T CA -0.348 61.767 62.100 0.026 0.000 0.988 73 T CB -0.488 68.421 68.868 0.069 0.000 0.988 73 T HN 0.255 nan 8.240 nan 0.000 0.530 74 I N 2.889 123.491 120.570 0.053 0.000 2.754 74 I HA 0.078 4.248 4.170 0.001 0.000 0.285 74 I C 0.605 176.688 176.117 -0.057 0.000 1.166 74 I CA -0.358 60.949 61.300 0.011 0.000 1.417 74 I CB 0.675 38.730 38.000 0.091 0.000 1.382 74 I HN 0.128 nan 8.210 nan 0.000 0.588 75 T N 6.123 120.601 114.554 -0.127 0.000 2.905 75 T HA -0.066 4.284 4.350 0.001 0.000 0.299 75 T C 0.658 175.312 174.700 -0.076 0.000 1.024 75 T CA 0.285 62.289 62.100 -0.159 0.000 1.151 75 T CB -0.175 68.518 68.868 -0.293 0.000 0.987 75 T HN 0.706 nan 8.240 nan 0.000 0.535 76 N N 0.087 118.747 118.700 -0.067 0.000 2.776 76 N HA -0.218 4.522 4.740 0.001 0.000 0.250 76 N C 0.734 176.323 175.510 0.131 0.000 1.112 76 N CA 0.930 54.054 53.050 0.123 0.000 0.733 76 N CB -1.354 37.204 38.487 0.117 0.000 1.097 76 N HN 0.767 nan 8.380 nan 0.000 0.558 77 A N -0.309 122.499 122.820 -0.021 0.000 1.909 77 A HA 0.228 4.548 4.320 0.001 0.000 0.209 77 A C 0.767 178.373 177.584 0.035 0.000 1.247 77 A CA 1.055 53.118 52.037 0.045 0.000 0.660 77 A CB 0.339 19.369 19.000 0.049 0.000 0.910 77 A HN 0.345 nan 8.150 nan 0.000 0.465 78 N N -1.647 116.967 118.700 -0.142 0.000 2.519 78 N HA 0.477 5.218 4.740 0.001 0.000 0.291 78 N C -1.144 174.240 175.510 -0.209 0.000 1.107 78 N CA -0.409 52.611 53.050 -0.050 0.000 0.904 78 N CB 0.900 39.363 38.487 -0.040 0.000 1.500 78 N HN 0.050 nan 8.380 nan 0.000 0.510 79 F N 0.105 120.075 119.950 0.033 0.000 2.661 79 F HA 0.259 4.787 4.527 0.001 0.000 0.306 79 F C 0.602 176.279 175.800 -0.205 0.000 1.094 79 F CA -0.453 57.507 58.000 -0.067 0.000 1.254 79 F CB 0.449 39.411 39.000 -0.064 0.000 1.040 79 F HN 0.378 nan 8.300 nan 0.000 0.562 80 D N 0.917 121.313 120.400 -0.007 0.000 2.411 80 D HA 0.043 4.683 4.640 0.001 0.000 0.225 80 D C 0.666 176.930 176.300 -0.061 0.000 1.156 80 D CA 0.146 54.100 54.000 -0.078 0.000 0.874 80 D CB 0.755 41.521 40.800 -0.057 0.000 1.034 80 D HN 0.059 nan 8.370 nan 0.000 0.502 81 D N 2.471 122.833 120.400 -0.064 0.000 2.144 81 D HA -0.151 4.490 4.640 0.001 0.000 0.199 81 D C 1.092 177.373 176.300 -0.032 0.000 0.984 81 D CA 0.903 54.879 54.000 -0.039 0.000 0.834 81 D CB 0.308 41.087 40.800 -0.034 0.000 0.955 81 D HN 0.479 nan 8.370 nan 0.000 0.465 82 D N 0.009 120.384 120.400 -0.042 0.000 2.117 82 D HA -0.087 4.554 4.640 0.001 0.000 0.198 82 D C 2.140 178.416 176.300 -0.040 0.000 0.982 82 D CA 0.322 54.300 54.000 -0.036 0.000 0.828 82 D CB -0.051 40.726 40.800 -0.038 0.000 0.967 82 D HN 0.164 nan 8.370 nan 0.000 0.464 83 I N 0.559 121.095 120.570 -0.056 0.000 2.252 83 I HA -0.175 3.996 4.170 0.001 0.000 0.245 83 I C 2.446 178.537 176.117 -0.043 0.000 1.102 83 I CA 0.711 61.971 61.300 -0.067 0.000 1.385 83 I CB -0.839 37.097 38.000 -0.107 0.000 1.064 83 I HN 0.068 nan 8.210 nan 0.000 0.414 84 L N 0.666 121.870 121.223 -0.032 0.000 2.046 84 L HA -0.165 4.176 4.340 0.001 0.000 0.208 84 L C 2.813 179.688 176.870 0.008 0.000 1.077 84 L CA 1.361 56.194 54.840 -0.011 0.000 0.747 84 L CB -0.697 41.356 42.059 -0.010 0.000 0.896 84 L HN 0.170 nan 8.230 nan 0.000 0.432 85 A N -0.201 122.623 122.820 0.006 0.000 1.933 85 A HA -0.248 4.072 4.320 0.001 0.000 0.218 85 A C 2.196 179.786 177.584 0.009 0.000 1.175 85 A CA 1.880 53.929 52.037 0.019 0.000 0.628 85 A CB -0.431 18.577 19.000 0.013 0.000 0.814 85 A HN 0.382 nan 8.150 nan 0.000 0.444 86 E N 0.244 120.439 120.200 -0.008 0.000 2.106 86 E HA -0.126 4.224 4.350 0.001 0.000 0.192 86 E C 2.143 178.737 176.600 -0.011 0.000 0.984 86 E CA 1.264 57.655 56.400 -0.015 0.000 0.806 86 E CB -0.238 29.446 29.700 -0.026 0.000 0.750 86 E HN 0.592 nan 8.360 nan 0.000 0.458 87 R N -0.349 120.148 120.500 -0.006 0.000 2.092 87 R HA -0.059 4.282 4.340 0.001 0.000 0.231 87 R C 2.354 178.665 176.300 0.018 0.000 1.119 87 R CA 1.257 57.357 56.100 0.001 0.000 0.970 87 R CB -0.370 29.932 30.300 0.003 0.000 0.864 87 R HN 0.129 nan 8.270 nan 0.000 0.440 88 V N 1.226 121.163 119.914 0.038 0.000 2.287 88 V HA -0.281 3.840 4.120 0.001 0.000 0.248 88 V C 2.362 178.469 176.094 0.021 0.000 1.053 88 V CA 1.800 64.140 62.300 0.067 0.000 1.027 88 V CB -0.504 31.392 31.823 0.121 0.000 0.646 88 V HN 0.322 nan 8.190 nan 0.000 0.447 89 R N -0.645 119.851 120.500 -0.006 0.000 2.073 89 R HA -0.134 4.207 4.340 0.001 0.000 0.234 89 R C 2.371 178.650 176.300 -0.035 0.000 1.134 89 R CA 1.761 57.839 56.100 -0.037 0.000 0.952 89 R CB -0.409 29.869 30.300 -0.036 0.000 0.850 89 R HN 0.440 nan 8.270 nan 0.000 0.433 90 M N -0.179 119.407 119.600 -0.024 0.000 2.108 90 M HA -0.152 4.329 4.480 0.001 0.000 0.261 90 M C 2.072 178.357 176.300 -0.025 0.000 1.066 90 M CA 1.734 57.019 55.300 -0.025 0.000 1.107 90 M CB -0.356 32.231 32.600 -0.021 0.000 1.356 90 M HN 0.163 nan 8.290 nan 0.000 0.406 91 T N -0.238 114.307 114.554 -0.014 0.000 2.812 91 T HA -0.115 4.235 4.350 0.001 0.000 0.264 91 T C 1.886 176.573 174.700 -0.021 0.000 1.042 91 T CA 1.170 63.263 62.100 -0.012 0.000 1.140 91 T CB -0.435 68.440 68.868 0.012 0.000 0.870 91 T HN 0.454 nan 8.240 nan 0.000 0.445 92 C N 1.728 121.009 119.300 -0.030 0.000 2.429 92 C HA 0.096 4.556 4.460 0.001 0.000 0.277 92 C C 3.229 178.180 174.990 -0.065 0.000 1.262 92 C CA 0.379 59.359 59.018 -0.063 0.000 1.733 92 C CB -1.391 26.275 27.740 -0.124 0.000 2.010 92 C HN 0.653 nan 8.230 nan 0.000 0.483 93 A N 0.519 123.304 122.820 -0.058 0.000 1.902 93 A HA 0.069 4.389 4.320 0.001 0.000 0.217 93 A C 2.361 179.919 177.584 -0.043 0.000 1.181 93 A CA 2.067 54.073 52.037 -0.052 0.000 0.623 93 A CB -0.879 18.094 19.000 -0.045 0.000 0.818 93 A HN 0.566 nan 8.150 nan 0.000 0.443 94 A N 0.855 123.651 122.820 -0.039 0.000 1.898 94 A HA -0.162 4.158 4.320 0.001 0.000 0.216 94 A C 2.118 179.679 177.584 -0.038 0.000 1.181 94 A CA 1.941 53.956 52.037 -0.037 0.000 0.620 94 A CB -0.477 18.501 19.000 -0.037 0.000 0.819 94 A HN 0.716 nan 8.150 nan 0.000 0.442 95 K N -0.259 120.117 120.400 -0.040 0.000 2.228 95 K HA -0.036 4.285 4.320 0.001 0.000 0.202 95 K C 1.934 178.510 176.600 -0.040 0.000 1.051 95 K CA 1.411 57.673 56.287 -0.041 0.000 0.960 95 K CB -0.215 32.259 32.500 -0.044 0.000 0.743 95 K HN 0.338 nan 8.250 nan 0.000 0.458 96 K N 1.450 121.824 120.400 -0.043 0.000 2.026 96 K HA -0.190 4.130 4.320 0.001 0.000 0.208 96 K C 2.198 178.778 176.600 -0.035 0.000 1.048 96 K CA 1.738 58.000 56.287 -0.042 0.000 0.929 96 K CB 0.011 32.481 32.500 -0.049 0.000 0.713 96 K HN 0.309 nan 8.250 nan 0.000 0.439 97 E N 0.446 120.626 120.200 -0.033 0.000 2.077 97 E HA -0.189 4.162 4.350 0.001 0.000 0.193 97 E C 2.073 178.658 176.600 -0.026 0.000 0.989 97 E CA 0.987 57.371 56.400 -0.028 0.000 0.800 97 E CB 0.020 29.704 29.700 -0.027 0.000 0.746 97 E HN 0.319 nan 8.360 nan 0.000 0.452 98 L N 0.200 121.406 121.223 -0.028 0.000 2.056 98 L HA -0.150 4.190 4.340 0.001 0.000 0.207 98 L C 2.613 179.467 176.870 -0.026 0.000 1.078 98 L CA 1.010 55.834 54.840 -0.026 0.000 0.749 98 L CB -0.452 41.589 42.059 -0.031 0.000 0.901 98 L HN 0.202 nan 8.230 nan 0.000 0.433 99 A N -0.084 122.719 122.820 -0.028 0.000 2.019 99 A HA -0.143 4.178 4.320 0.001 0.000 0.219 99 A C 2.467 180.038 177.584 -0.022 0.000 1.164 99 A CA 1.484 53.505 52.037 -0.026 0.000 0.644 99 A CB -0.516 18.467 19.000 -0.028 0.000 0.805 99 A HN 0.423 nan 8.150 nan 0.000 0.449 100 A N -0.710 122.097 122.820 -0.021 0.000 2.019 100 A HA -0.033 4.288 4.320 0.001 0.000 0.219 100 A C 2.238 179.813 177.584 -0.015 0.000 1.164 100 A CA 1.806 53.832 52.037 -0.018 0.000 0.644 100 A CB -0.563 18.426 19.000 -0.018 0.000 0.805 100 A HN 0.413 nan 8.150 nan 0.000 0.449 101 S N -0.611 115.079 115.700 -0.016 0.000 2.562 101 S HA 0.216 4.686 4.470 0.001 0.000 0.221 101 S C 0.527 175.120 174.600 -0.013 0.000 0.975 101 S CA -0.186 58.007 58.200 -0.013 0.000 0.918 101 S CB -0.354 62.839 63.200 -0.012 0.000 0.772 101 S HN 0.467 nan 8.310 nan 0.000 0.531 102 L N 2.312 123.526 121.223 -0.015 0.000 2.410 102 L HA 0.088 4.429 4.340 0.001 0.000 0.273 102 L C 1.973 178.835 176.870 -0.012 0.000 1.152 102 L CA -0.245 54.587 54.840 -0.015 0.000 0.855 102 L CB 0.771 42.820 42.059 -0.018 0.000 1.129 102 L HN 0.257 nan 8.230 nan 0.000 0.463 103 T N -1.881 112.666 114.554 -0.011 0.000 2.851 103 T HA -0.083 4.267 4.350 0.001 0.000 0.262 103 T C 0.624 175.318 174.700 -0.009 0.000 1.043 103 T CA 0.374 62.468 62.100 -0.009 0.000 1.140 103 T CB 0.050 68.914 68.868 -0.007 0.000 0.872 103 T HN 0.479 nan 8.240 nan 0.000 0.446 104 D N 0.999 121.393 120.400 -0.010 0.000 2.427 104 D HA 0.323 4.963 4.640 0.001 0.000 0.226 104 D C 0.147 176.439 176.300 -0.013 0.000 1.076 104 D CA -0.421 53.572 54.000 -0.011 0.000 0.849 104 D CB 1.434 42.228 40.800 -0.011 0.000 1.052 104 D HN 0.283 nan 8.370 nan 0.000 0.515 105 K N 1.079 121.472 120.400 -0.012 0.000 2.374 105 K HA 0.082 4.403 4.320 0.001 0.000 0.196 105 K C 0.815 177.408 176.600 -0.012 0.000 1.023 105 K CA -0.257 56.022 56.287 -0.013 0.000 1.103 105 K CB 0.415 32.908 32.500 -0.012 0.000 0.848 105 K HN 0.369 nan 8.250 nan 0.000 0.528 106 S N 0.062 115.755 115.700 -0.011 0.000 2.572 106 S HA 0.245 4.715 4.470 0.001 0.000 0.279 106 S C 1.139 175.732 174.600 -0.011 0.000 1.341 106 S CA 0.154 58.348 58.200 -0.009 0.000 1.043 106 S CB 0.857 64.052 63.200 -0.008 0.000 0.887 106 S HN 0.455 nan 8.310 nan 0.000 0.516 107 G N 1.760 110.555 108.800 -0.008 0.000 2.225 107 G HA2 -0.227 3.733 3.960 0.001 0.000 0.267 107 G HA3 -0.227 3.733 3.960 0.001 0.000 0.267 107 G C -0.061 174.831 174.900 -0.014 0.000 1.024 107 G CA 0.262 45.357 45.100 -0.009 0.000 0.784 107 G HN 0.844 nan 8.290 nan 0.000 0.507 108 L N 1.395 122.610 121.223 -0.013 0.000 2.455 108 L HA 0.350 4.690 4.340 0.001 0.000 0.272 108 L C 1.635 178.497 176.870 -0.013 0.000 1.174 108 L CA 0.248 55.077 54.840 -0.019 0.000 0.869 108 L CB 0.791 42.839 42.059 -0.018 0.000 1.130 108 L HN 0.525 nan 8.230 nan 0.000 0.474 109 S N 0.658 116.343 115.700 -0.026 0.000 2.617 109 S HA -0.030 4.441 4.470 0.001 0.000 0.259 109 S C 0.730 175.330 174.600 0.000 0.000 1.301 109 S CA -0.301 57.888 58.200 -0.018 0.000 0.984 109 S CB 1.059 64.231 63.200 -0.047 0.000 0.954 109 S HN 0.734 nan 8.310 nan 0.000 0.572 110 D N 0.850 121.273 120.400 0.039 0.000 2.178 110 D HA -0.029 4.612 4.640 0.001 0.000 0.201 110 D C 2.036 178.367 176.300 0.052 0.000 0.980 110 D CA 1.539 55.605 54.000 0.111 0.000 0.842 110 D CB -0.518 40.394 40.800 0.187 0.000 0.948 110 D HN 0.682 nan 8.370 nan 0.000 0.472 111 A N 0.354 123.039 122.820 -0.225 0.000 1.933 111 A HA 0.008 4.329 4.320 0.001 0.000 0.218 111 A C 2.328 179.740 177.584 -0.286 0.000 1.175 111 A CA 2.000 53.593 52.037 -0.739 0.000 0.628 111 A CB -0.921 17.549 19.000 -0.883 0.000 0.814 111 A HN 0.311 nan 8.150 nan 0.000 0.444 112 A N -0.744 121.987 122.820 -0.148 0.000 1.968 112 A HA 0.119 4.440 4.320 0.001 0.000 0.217 112 A C 2.049 179.618 177.584 -0.024 0.000 1.169 112 A CA 1.381 53.369 52.037 -0.080 0.000 0.638 112 A CB -0.353 18.608 19.000 -0.066 0.000 0.812 112 A HN 0.461 nan 8.150 nan 0.000 0.446 113 L N -3.088 118.148 121.223 0.022 0.000 2.463 113 L HA 0.118 4.458 4.340 0.001 0.000 0.219 113 L C 1.035 177.962 176.870 0.095 0.000 1.088 113 L CA -0.511 54.357 54.840 0.046 0.000 0.849 113 L CB -0.106 41.985 42.059 0.053 0.000 1.012 113 L HN 0.616 nan 8.230 nan 0.000 0.468 114 W N 3.498 124.794 121.300 -0.007 0.000 2.190 114 W HA 0.237 4.898 4.660 0.001 0.000 0.330 114 W C 0.321 176.861 176.519 0.034 0.000 1.299 114 W CA -0.170 57.205 57.345 0.050 0.000 1.215 114 W CB 0.462 30.023 29.460 0.168 0.000 1.147 114 W HN 0.064 nan 8.180 nan 0.000 0.563 115 E N 4.159 123.763 120.200 -0.992 0.000 2.413 115 E HA 0.833 5.184 4.350 0.001 0.000 0.277 115 E C -1.778 174.025 176.600 -1.329 0.000 0.958 115 E CA -1.358 54.403 56.400 -1.065 0.000 0.779 115 E CB 1.614 31.039 29.700 -0.458 0.000 1.278 115 E HN 0.573 nan 8.360 nan 0.000 0.456 116 A N 0.669 122.900 122.820 -0.982 0.000 2.589 116 A HA 0.580 4.900 4.320 0.001 0.000 0.296 116 A C -0.414 177.009 177.584 -0.268 0.000 1.062 116 A CA -0.366 51.356 52.037 -0.524 0.000 0.686 116 A CB 1.992 20.776 19.000 -0.360 0.000 1.282 116 A HN 0.475 nan 8.150 nan 0.000 0.404 117 S N -0.059 115.550 115.700 -0.151 0.000 2.524 117 S HA 0.176 4.646 4.470 0.001 0.000 0.222 117 S C 0.320 174.895 174.600 -0.040 0.000 1.040 117 S CA 0.292 58.440 58.200 -0.087 0.000 0.915 117 S CB -0.058 63.095 63.200 -0.078 0.000 0.831 117 S HN 0.716 nan 8.310 nan 0.000 0.492 118 E N 1.921 122.105 120.200 -0.026 0.000 2.259 118 E HA 0.137 4.488 4.350 0.001 0.000 0.281 118 E C 0.497 177.115 176.600 0.029 0.000 1.037 118 E CA -0.251 56.150 56.400 0.002 0.000 0.854 118 E CB 1.164 30.868 29.700 0.007 0.000 1.051 118 E HN 0.184 nan 8.360 nan 0.000 0.409 119 K N 2.225 122.641 120.400 0.027 0.000 2.074 119 K HA -0.224 4.097 4.320 0.001 0.000 0.209 119 K C 2.017 178.649 176.600 0.054 0.000 1.048 119 K CA 1.923 58.234 56.287 0.041 0.000 0.926 119 K CB -0.030 32.483 32.500 0.022 0.000 0.713 119 K HN 0.532 nan 8.250 nan 0.000 0.444 120 S N 0.220 115.945 115.700 0.042 0.000 2.383 120 S HA -0.162 4.309 4.470 0.001 0.000 0.229 120 S C 2.164 176.805 174.600 0.069 0.000 1.030 120 S CA 1.106 59.332 58.200 0.043 0.000 1.002 120 S CB -0.435 62.783 63.200 0.030 0.000 0.829 120 S HN 0.407 nan 8.310 nan 0.000 0.467 121 A N 1.879 124.754 122.820 0.092 0.000 1.930 121 A HA 0.157 4.478 4.320 0.001 0.000 0.217 121 A C 2.342 180.081 177.584 0.259 0.000 1.175 121 A CA 1.459 53.589 52.037 0.155 0.000 0.627 121 A CB -0.724 18.361 19.000 0.142 0.000 0.815 121 A HN 0.598 nan 8.150 nan 0.000 0.443 122 M N -0.495 119.255 119.600 0.251 0.000 2.117 122 M HA -0.094 4.387 4.480 0.001 0.000 0.262 122 M C 2.061 178.439 176.300 0.131 0.000 1.065 122 M CA 1.371 56.856 55.300 0.308 0.000 1.114 122 M CB -0.560 32.187 32.600 0.245 0.000 1.361 122 M HN 0.342 nan 8.290 nan 0.000 0.408 123 L N -0.109 121.162 121.223 0.081 0.000 2.046 123 L HA -0.167 4.173 4.340 0.001 0.000 0.208 123 L C 2.857 179.727 176.870 0.001 0.000 1.077 123 L CA 1.183 56.040 54.840 0.028 0.000 0.747 123 L CB -0.938 41.136 42.059 0.024 0.000 0.896 123 L HN 0.317 nan 8.230 nan 0.000 0.432 124 A N -0.021 122.812 122.820 0.022 0.000 1.930 124 A HA -0.219 4.101 4.320 0.001 0.000 0.217 124 A C 2.299 179.848 177.584 -0.058 0.000 1.175 124 A CA 1.752 53.787 52.037 -0.002 0.000 0.627 124 A CB -0.316 18.701 19.000 0.030 0.000 0.815 124 A HN 0.211 nan 8.150 nan 0.000 0.443 125 K N 0.349 120.700 120.400 -0.081 0.000 2.097 125 K HA 0.094 4.414 4.320 0.001 0.000 0.205 125 K C 1.933 178.317 176.600 -0.360 0.000 1.050 125 K CA 1.416 57.523 56.287 -0.300 0.000 0.938 125 K CB -0.571 31.571 32.500 -0.598 0.000 0.718 125 K HN 0.297 nan 8.250 nan 0.000 0.442 126 A N 0.227 122.904 122.820 -0.239 0.000 1.940 126 A HA -0.088 4.232 4.320 0.001 0.000 0.219 126 A C 2.365 179.832 177.584 -0.195 0.000 1.176 126 A CA 1.927 53.836 52.037 -0.213 0.000 0.631 126 A CB -1.393 17.545 19.000 -0.103 0.000 0.814 126 A HN 0.476 nan 8.150 nan 0.000 0.446 127 G N -0.798 107.910 108.800 -0.154 0.000 2.479 127 G HA2 -0.146 3.814 3.960 0.001 0.000 0.220 127 G HA3 -0.146 3.814 3.960 0.001 0.000 0.220 127 G C 1.432 176.241 174.900 -0.151 0.000 1.115 127 G CA 1.812 46.837 45.100 -0.125 0.000 0.757 127 G HN 0.778 nan 8.290 nan 0.000 0.560 128 T N -2.127 112.301 114.554 -0.209 0.000 3.054 128 T HA 0.268 4.619 4.350 0.001 0.000 0.255 128 T C 1.307 175.843 174.700 -0.273 0.000 1.035 128 T CA 0.658 62.630 62.100 -0.213 0.000 0.941 128 T CB 0.699 69.441 68.868 -0.209 0.000 1.026 128 T HN 0.558 nan 8.240 nan 0.000 0.533 129 V N -2.568 117.142 119.914 -0.340 0.000 3.252 129 V HA 0.703 4.824 4.120 0.001 0.000 0.320 129 V C 0.839 176.853 176.094 -0.134 0.000 1.459 129 V CA -0.275 61.782 62.300 -0.405 0.000 1.095 129 V CB -0.192 30.990 31.823 -1.068 0.000 0.997 129 V HN 0.370 nan 8.190 nan 0.000 0.469 130 G N 0.409 109.150 108.800 -0.099 0.000 2.509 130 G HA2 0.398 4.359 3.960 0.001 0.000 0.269 130 G HA3 0.398 4.359 3.960 0.001 0.000 0.269 130 G C 0.857 175.723 174.900 -0.056 0.000 1.416 130 G CA 0.323 45.387 45.100 -0.060 0.000 1.052 130 G HN 0.059 nan 8.290 nan 0.000 0.542 131 V N 0.509 120.197 119.914 -0.375 0.000 2.282 131 V HA -0.184 3.937 4.120 0.001 0.000 0.249 131 V C 2.760 178.686 176.094 -0.280 0.000 1.057 131 V CA 1.659 63.566 62.300 -0.655 0.000 1.032 131 V CB -0.418 30.886 31.823 -0.865 0.000 0.645 131 V HN 0.450 nan 8.190 nan 0.000 0.447 132 M N -0.421 118.985 119.600 -0.324 0.000 2.659 132 M HA 0.130 4.611 4.480 0.001 0.000 0.243 132 M C 2.102 178.322 176.300 -0.133 0.000 1.111 132 M CA 0.955 56.085 55.300 -0.284 0.000 1.070 132 M CB -1.542 30.835 32.600 -0.371 0.000 1.525 132 M HN 0.394 nan 8.290 nan 0.000 0.517 133 A N -0.087 122.694 122.820 -0.065 0.000 2.067 133 A HA -0.029 4.292 4.320 0.001 0.000 0.219 133 A C 1.164 178.753 177.584 0.009 0.000 1.158 133 A CA 1.001 53.020 52.037 -0.030 0.000 0.661 133 A CB -0.602 18.388 19.000 -0.018 0.000 0.801 133 A HN 0.381 nan 8.150 nan 0.000 0.452 134 T N 0.869 115.456 114.554 0.055 0.000 2.729 134 T HA 0.312 4.663 4.350 0.001 0.000 0.296 134 T C 1.583 176.296 174.700 0.021 0.000 0.928 134 T CA 0.426 62.562 62.100 0.060 0.000 1.045 134 T CB 1.262 70.208 68.868 0.130 0.000 0.902 134 T HN 0.557 nan 8.240 nan 0.000 0.500 135 T N 0.605 115.162 114.554 0.005 0.000 2.812 135 T HA -0.058 4.293 4.350 0.001 0.000 0.264 135 T C 0.678 175.379 174.700 0.002 0.000 1.042 135 T CA 0.375 62.469 62.100 -0.009 0.000 1.140 135 T CB -0.315 68.546 68.868 -0.011 0.000 0.870 135 T HN 0.549 nan 8.240 nan 0.000 0.445 136 D N 1.315 121.724 120.400 0.015 0.000 2.390 136 D HA 0.140 4.781 4.640 0.001 0.000 0.249 136 D C 0.524 176.848 176.300 0.039 0.000 1.144 136 D CA -0.290 53.723 54.000 0.021 0.000 0.880 136 D CB 0.802 41.614 40.800 0.020 0.000 1.182 136 D HN -0.002 nan 8.370 nan 0.000 0.451 137 D N 2.718 123.141 120.400 0.039 0.000 2.117 137 D HA -0.134 4.506 4.640 0.001 0.000 0.197 137 D C 0.991 177.341 176.300 0.084 0.000 0.987 137 D CA 0.983 55.019 54.000 0.061 0.000 0.829 137 D CB 0.089 40.920 40.800 0.052 0.000 0.961 137 D HN 0.511 nan 8.370 nan 0.000 0.460 138 D N -0.038 120.401 120.400 0.064 0.000 2.137 138 D HA -0.057 4.584 4.640 0.001 0.000 0.202 138 D C 2.330 178.669 176.300 0.066 0.000 0.970 138 D CA 0.303 54.342 54.000 0.066 0.000 0.837 138 D CB -0.201 40.626 40.800 0.045 0.000 0.981 138 D HN 0.053 nan 8.370 nan 0.000 0.475 139 V N 1.161 121.106 119.914 0.051 0.000 2.343 139 V HA -0.229 3.891 4.120 0.001 0.000 0.247 139 V C 2.574 178.709 176.094 0.068 0.000 1.051 139 V CA 1.565 63.888 62.300 0.037 0.000 1.036 139 V CB -0.436 31.398 31.823 0.019 0.000 0.654 139 V HN 0.107 nan 8.190 nan 0.000 0.451 140 R N 0.053 120.626 120.500 0.122 0.000 2.083 140 R HA -0.198 4.142 4.340 0.001 0.000 0.237 140 R C 2.671 179.171 176.300 0.333 0.000 1.137 140 R CA 1.977 58.224 56.100 0.245 0.000 0.951 140 R CB -0.542 29.884 30.300 0.210 0.000 0.851 140 R HN 0.478 nan 8.270 nan 0.000 0.434 141 S N 0.118 115.972 115.700 0.256 0.000 2.359 141 S HA -0.123 4.348 4.470 0.001 0.000 0.224 141 S C 1.954 176.663 174.600 0.182 0.000 1.035 141 S CA 1.410 59.772 58.200 0.270 0.000 1.018 141 S CB -0.210 63.109 63.200 0.198 0.000 0.876 141 S HN 0.373 nan 8.310 nan 0.000 0.448 142 L N 0.630 121.910 121.223 0.094 0.000 2.072 142 L HA 0.018 4.359 4.340 0.001 0.000 0.205 142 L C 2.935 179.756 176.870 -0.082 0.000 1.079 142 L CA 1.182 56.035 54.840 0.022 0.000 0.752 142 L CB -0.428 41.639 42.059 0.013 0.000 0.906 142 L HN 0.237 nan 8.230 nan 0.000 0.436 143 R N -0.890 119.530 120.500 -0.133 0.000 2.091 143 R HA -0.207 4.134 4.340 0.001 0.000 0.238 143 R C 2.089 178.009 176.300 -0.633 0.000 1.136 143 R CA 2.129 58.002 56.100 -0.379 0.000 0.959 143 R CB -0.371 29.658 30.300 -0.452 0.000 0.856 143 R HN 0.371 nan 8.270 nan 0.000 0.437 144 W N 0.007 121.132 121.300 -0.292 0.000 2.523 144 W HA 0.004 4.665 4.660 0.001 0.000 0.278 144 W C 1.919 177.804 176.519 -1.057 0.000 1.236 144 W CA -0.206 56.714 57.345 -0.709 0.000 1.306 144 W CB -0.357 28.851 29.460 -0.420 0.000 1.101 144 W HN 0.064 nan 8.180 nan 0.000 0.577 145 L N 0.766 121.789 121.223 -0.334 0.000 2.013 145 L HA -0.203 4.138 4.340 0.001 0.000 0.212 145 L C 1.947 178.687 176.870 -0.217 0.000 1.073 145 L CA 2.011 56.727 54.840 -0.207 0.000 0.753 145 L CB -0.935 41.172 42.059 0.079 0.000 0.890 145 L HN 0.029 nan 8.230 nan 0.000 0.432 146 I N -1.087 119.350 120.570 -0.222 0.000 2.179 146 I HA -0.290 3.881 4.170 0.001 0.000 0.242 146 I C 2.246 178.220 176.117 -0.239 0.000 1.088 146 I CA 1.671 62.865 61.300 -0.177 0.000 1.357 146 I CB -0.686 37.210 38.000 -0.173 0.000 1.051 146 I HN 0.282 nan 8.210 nan 0.000 0.409 147 T N 0.900 115.197 114.554 -0.428 0.000 2.720 147 T HA -0.181 4.170 4.350 0.001 0.000 0.268 147 T C 1.683 176.295 174.700 -0.147 0.000 1.037 147 T CA 1.671 63.536 62.100 -0.391 0.000 1.144 147 T CB -0.485 67.993 68.868 -0.651 0.000 0.864 147 T HN 0.249 nan 8.240 nan 0.000 0.444 148 F N 1.129 121.007 119.950 -0.120 0.000 2.186 148 F HA 0.032 4.560 4.527 0.001 0.000 0.299 148 F C 2.883 178.615 175.800 -0.113 0.000 1.090 148 F CA 0.341 58.256 58.000 -0.141 0.000 1.307 148 F CB -0.686 38.119 39.000 -0.325 0.000 1.019 148 F HN 0.243 nan 8.300 nan 0.000 0.489 149 G N 0.794 109.629 108.800 0.058 0.000 2.440 149 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 149 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 149 G C 1.637 176.547 174.900 0.017 0.000 1.154 149 G CA 0.716 45.837 45.100 0.035 0.000 0.767 149 G HN 0.271 nan 8.290 nan 0.000 0.552 150 L N -0.117 121.105 121.223 -0.003 0.000 2.141 150 L HA -0.035 4.305 4.340 0.001 0.000 0.209 150 L C 2.946 179.793 176.870 -0.038 0.000 1.094 150 L CA 1.076 55.908 54.840 -0.014 0.000 0.763 150 L CB -0.254 41.763 42.059 -0.070 0.000 0.908 150 L HN 0.191 nan 8.230 nan 0.000 0.437 151 K N 0.043 120.428 120.400 -0.025 0.000 2.057 151 K HA -0.117 4.203 4.320 0.001 0.000 0.207 151 K C 2.176 178.656 176.600 -0.201 0.000 1.049 151 K CA 1.373 57.622 56.287 -0.064 0.000 0.931 151 K CB -0.507 31.999 32.500 0.011 0.000 0.714 151 K HN 0.389 nan 8.250 nan 0.000 0.440 152 G N 1.546 110.229 108.800 -0.194 0.000 2.418 152 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 152 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 152 G C 1.457 176.093 174.900 -0.440 0.000 1.158 152 G CA 0.712 45.589 45.100 -0.372 0.000 0.771 152 G HN 0.185 nan 8.290 nan 0.000 0.545 153 M N 0.831 120.329 119.600 -0.170 0.000 2.108 153 M HA -0.017 4.464 4.480 0.001 0.000 0.261 153 M C 2.782 179.053 176.300 -0.048 0.000 1.066 153 M CA 1.789 57.071 55.300 -0.029 0.000 1.107 153 M CB -0.134 32.515 32.600 0.081 0.000 1.356 153 M HN 0.290 nan 8.290 nan 0.000 0.406 154 A N 0.190 122.949 122.820 -0.103 0.000 1.933 154 A HA -0.061 4.260 4.320 0.001 0.000 0.218 154 A C 2.286 179.762 177.584 -0.180 0.000 1.175 154 A CA 1.872 53.857 52.037 -0.087 0.000 0.628 154 A CB -1.101 17.855 19.000 -0.073 0.000 0.814 154 A HN 0.665 nan 8.150 nan 0.000 0.444 155 A N -1.106 121.417 122.820 -0.494 0.000 1.877 155 A HA -0.125 4.195 4.320 0.001 0.000 0.216 155 A C 2.140 179.632 177.584 -0.154 0.000 1.186 155 A CA 1.513 53.022 52.037 -0.880 0.000 0.620 155 A CB -0.902 17.195 19.000 -1.505 0.000 0.822 155 A HN 0.675 nan 8.150 nan 0.000 0.443 156 Y N -0.485 119.782 120.300 -0.054 0.000 2.200 156 Y HA -0.116 4.435 4.550 0.001 0.000 0.290 156 Y C 2.984 178.956 175.900 0.119 0.000 1.137 156 Y CA 0.321 58.479 58.100 0.097 0.000 1.163 156 Y CB -0.218 38.275 38.460 0.055 0.000 0.988 156 Y HN 0.384 nan 8.280 nan 0.000 0.518 157 A N 0.490 123.446 122.820 0.225 0.000 1.933 157 A HA -0.251 4.069 4.320 0.001 0.000 0.218 157 A C 2.112 179.800 177.584 0.173 0.000 1.175 157 A CA 1.966 54.113 52.037 0.183 0.000 0.628 157 A CB -0.577 18.511 19.000 0.147 0.000 0.814 157 A HN 0.399 nan 8.150 nan 0.000 0.444 158 K N -1.338 119.140 120.400 0.130 0.000 2.057 158 K HA -0.169 4.152 4.320 0.001 0.000 0.206 158 K C 1.995 178.652 176.600 0.096 0.000 1.050 158 K CA 1.321 57.667 56.287 0.099 0.000 0.935 158 K CB -0.257 32.309 32.500 0.111 0.000 0.715 158 K HN 0.628 nan 8.250 nan 0.000 0.439 159 H N -0.275 118.943 119.070 0.246 0.000 2.387 159 H HA -0.077 4.480 4.556 0.001 0.000 0.299 159 H C 1.984 177.421 175.328 0.181 0.000 1.090 159 H CA 1.441 57.626 56.048 0.229 0.000 1.332 159 H CB -0.118 29.798 29.762 0.257 0.000 1.386 159 H HN 0.349 nan 8.280 nan 0.000 0.516 160 A N 0.939 123.927 122.820 0.279 0.000 1.902 160 A HA -0.196 4.124 4.320 0.001 0.000 0.217 160 A C 2.247 179.940 177.584 0.182 0.000 1.181 160 A CA 1.894 54.048 52.037 0.195 0.000 0.623 160 A CB -0.429 18.668 19.000 0.162 0.000 0.818 160 A HN 0.352 nan 8.150 nan 0.000 0.443 161 D N -0.448 120.070 120.400 0.196 0.000 2.117 161 D HA -0.111 4.530 4.640 0.001 0.000 0.197 161 D C 1.780 178.177 176.300 0.162 0.000 0.987 161 D CA 1.359 55.480 54.000 0.201 0.000 0.829 161 D CB -0.162 40.757 40.800 0.199 0.000 0.961 161 D HN 0.121 nan 8.370 nan 0.000 0.460 162 V N 0.368 120.372 119.914 0.149 0.000 2.453 162 V HA -0.205 3.916 4.120 0.001 0.000 0.252 162 V C 2.179 178.355 176.094 0.136 0.000 1.068 162 V CA 1.251 63.633 62.300 0.136 0.000 1.070 162 V CB -0.369 31.550 31.823 0.160 0.000 0.664 162 V HN 0.328 nan 8.190 nan 0.000 0.461 163 L N -0.154 121.153 121.223 0.140 0.000 2.629 163 L HA 0.366 4.707 4.340 0.001 0.000 0.230 163 L C 1.544 178.454 176.870 0.068 0.000 1.151 163 L CA 0.744 55.641 54.840 0.094 0.000 0.924 163 L CB -0.066 42.042 42.059 0.082 0.000 1.137 163 L HN 0.502 nan 8.230 nan 0.000 0.457 164 G N 0.166 109.027 108.800 0.102 0.000 2.141 164 G HA2 -0.230 3.731 3.960 0.001 0.000 0.231 164 G HA3 -0.230 3.731 3.960 0.001 0.000 0.231 164 G C 0.136 175.104 174.900 0.113 0.000 0.984 164 G CA -0.359 44.803 45.100 0.104 0.000 0.660 164 G HN 0.326 nan 8.290 nan 0.000 0.525 165 K N 1.344 121.820 120.400 0.125 0.000 2.358 165 K HA 0.571 4.891 4.320 0.001 0.000 0.260 165 K C -0.336 176.358 176.600 0.156 0.000 0.956 165 K CA -0.733 55.598 56.287 0.074 0.000 0.834 165 K CB 1.505 34.032 32.500 0.043 0.000 1.102 165 K HN 0.658 nan 8.250 nan 0.000 0.431 166 H N 0.631 119.690 119.070 -0.019 0.000 3.046 166 H HA 0.405 4.961 4.556 0.001 0.000 0.361 166 H C -1.306 174.009 175.328 -0.022 0.000 1.235 166 H CA -0.899 55.145 56.048 -0.008 0.000 1.146 166 H CB 1.930 31.652 29.762 -0.066 0.000 1.859 166 H HN 0.366 nan 8.280 nan 0.000 0.548 167 E N 1.686 121.931 120.200 0.075 0.000 2.224 167 E HA 0.157 4.507 4.350 0.001 0.000 0.265 167 E C 0.202 176.874 176.600 0.119 0.000 0.878 167 E CA -0.846 55.575 56.400 0.036 0.000 0.759 167 E CB 1.989 31.728 29.700 0.064 0.000 1.164 167 E HN 0.580 nan 8.360 nan 0.000 0.414 168 N N 0.990 119.745 118.700 0.091 0.000 2.149 168 N HA -0.176 4.564 4.740 0.001 0.000 0.188 168 N C 1.668 177.248 175.510 0.116 0.000 1.019 168 N CA 1.657 54.778 53.050 0.118 0.000 0.857 168 N CB -0.128 38.408 38.487 0.082 0.000 0.997 168 N HN 0.462 nan 8.380 nan 0.000 0.426 169 S N 0.656 116.433 115.700 0.128 0.000 2.382 169 S HA -0.090 4.380 4.470 0.001 0.000 0.228 169 S C 1.974 176.685 174.600 0.185 0.000 1.027 169 S CA 0.629 58.934 58.200 0.176 0.000 0.991 169 S CB -0.553 62.793 63.200 0.243 0.000 0.823 169 S HN 0.215 nan 8.310 nan 0.000 0.469 170 L N 2.438 123.789 121.223 0.213 0.000 2.044 170 L HA 0.022 4.363 4.340 0.001 0.000 0.205 170 L C 1.863 178.800 176.870 0.112 0.000 1.075 170 L CA 1.979 56.945 54.840 0.210 0.000 0.747 170 L CB -0.920 41.285 42.059 0.243 0.000 0.903 170 L HN 0.176 nan 8.230 nan 0.000 0.435 171 D N -0.153 120.319 120.400 0.121 0.000 2.144 171 D HA -0.150 4.490 4.640 0.001 0.000 0.200 171 D C 2.082 178.386 176.300 0.008 0.000 0.978 171 D CA 1.404 55.452 54.000 0.079 0.000 0.833 171 D CB 0.065 40.946 40.800 0.134 0.000 0.961 171 D HN 0.504 nan 8.370 nan 0.000 0.470 172 A N 1.032 123.861 122.820 0.014 0.000 1.877 172 A HA -0.187 4.133 4.320 0.001 0.000 0.216 172 A C 2.055 179.567 177.584 -0.119 0.000 1.186 172 A CA 1.024 53.042 52.037 -0.032 0.000 0.620 172 A CB -0.987 18.017 19.000 0.006 0.000 0.822 172 A HN 0.246 nan 8.150 nan 0.000 0.443 173 F N 0.265 120.023 119.950 -0.320 0.000 2.102 173 F HA -0.178 4.349 4.527 0.001 0.000 0.298 173 F C 2.300 177.890 175.800 -0.350 0.000 1.105 173 F CA 2.081 59.768 58.000 -0.522 0.000 1.239 173 F CB -0.339 37.862 39.000 -1.332 0.000 0.991 173 F HN 0.154 nan 8.300 nan 0.000 0.474 174 M N -0.110 119.296 119.600 -0.324 0.000 2.108 174 M HA -0.292 4.189 4.480 0.001 0.000 0.261 174 M C 2.209 178.294 176.300 -0.360 0.000 1.066 174 M CA 2.040 57.152 55.300 -0.312 0.000 1.107 174 M CB -0.585 31.967 32.600 -0.080 0.000 1.356 174 M HN 0.285 nan 8.290 nan 0.000 0.406 175 Q N -0.543 119.097 119.800 -0.266 0.000 2.172 175 Q HA -0.170 4.170 4.340 0.001 0.000 0.200 175 Q C 1.936 177.778 176.000 -0.264 0.000 0.964 175 Q CA 1.184 56.857 55.803 -0.217 0.000 0.855 175 Q CB -0.086 28.569 28.738 -0.138 0.000 0.918 175 Q HN 0.532 nan 8.270 nan 0.000 0.444 176 E N 0.563 120.565 120.200 -0.329 0.000 2.072 176 E HA -0.182 4.168 4.350 0.001 0.000 0.191 176 E C 1.870 178.232 176.600 -0.397 0.000 0.985 176 E CA 0.938 57.149 56.400 -0.315 0.000 0.801 176 E CB -0.028 29.503 29.700 -0.282 0.000 0.750 176 E HN 0.325 nan 8.360 nan 0.000 0.452 177 A N 1.234 123.663 122.820 -0.652 0.000 1.898 177 A HA -0.130 4.190 4.320 0.001 0.000 0.216 177 A C 2.227 179.582 177.584 -0.382 0.000 1.181 177 A CA 1.021 52.701 52.037 -0.595 0.000 0.620 177 A CB -0.674 17.781 19.000 -0.909 0.000 0.819 177 A HN 0.308 nan 8.150 nan 0.000 0.442 178 L N -0.687 120.326 121.223 -0.351 0.000 2.012 178 L HA -0.257 4.084 4.340 0.001 0.000 0.210 178 L C 3.126 179.853 176.870 -0.239 0.000 1.073 178 L CA 1.250 55.927 54.840 -0.272 0.000 0.748 178 L CB -0.572 41.354 42.059 -0.222 0.000 0.891 178 L HN 0.452 nan 8.230 nan 0.000 0.431 179 A N -0.098 122.591 122.820 -0.219 0.000 1.908 179 A HA -0.234 4.087 4.320 0.001 0.000 0.218 179 A C 2.300 179.784 177.584 -0.168 0.000 1.181 179 A CA 1.771 53.702 52.037 -0.177 0.000 0.627 179 A CB -0.380 18.527 19.000 -0.155 0.000 0.818 179 A HN 0.340 nan 8.150 nan 0.000 0.445 180 K N -0.505 119.784 120.400 -0.185 0.000 2.211 180 K HA -0.093 4.227 4.320 0.001 0.000 0.203 180 K C 1.950 178.453 176.600 -0.163 0.000 1.050 180 K CA 1.541 57.735 56.287 -0.155 0.000 0.945 180 K CB -0.316 32.094 32.500 -0.150 0.000 0.732 180 K HN 0.739 nan 8.250 nan 0.000 0.451 181 T N -1.067 113.358 114.554 -0.214 0.000 3.113 181 T HA 0.001 4.351 4.350 0.001 0.000 0.263 181 T C 1.459 176.031 174.700 -0.212 0.000 1.143 181 T CA 0.623 62.570 62.100 -0.255 0.000 1.090 181 T CB -0.067 68.568 68.868 -0.389 0.000 0.922 181 T HN 0.098 nan 8.240 nan 0.000 0.521 182 L N 0.250 121.377 121.223 -0.159 0.000 2.693 182 L HA 0.340 4.680 4.340 0.001 0.000 0.235 182 L C 0.578 177.403 176.870 -0.075 0.000 1.127 182 L CA -0.220 54.558 54.840 -0.104 0.000 0.914 182 L CB 0.197 42.196 42.059 -0.099 0.000 1.193 182 L HN 0.171 nan 8.230 nan 0.000 0.502 183 D N 0.694 121.044 120.400 -0.083 0.000 2.365 183 D HA 0.018 4.658 4.640 0.001 0.000 0.237 183 D C 0.489 176.760 176.300 -0.048 0.000 1.190 183 D CA -0.009 53.954 54.000 -0.061 0.000 0.867 183 D CB 1.150 41.911 40.800 -0.065 0.000 1.050 183 D HN -0.006 nan 8.370 nan 0.000 0.491 184 D N 1.379 121.759 120.400 -0.033 0.000 2.348 184 D HA -0.130 4.510 4.640 0.001 0.000 0.216 184 D C 1.764 178.052 176.300 -0.020 0.000 0.970 184 D CA 0.567 54.553 54.000 -0.023 0.000 0.889 184 D CB 0.179 40.970 40.800 -0.014 0.000 0.912 184 D HN 0.446 nan 8.370 nan 0.000 0.524 185 S N -0.469 115.218 115.700 -0.022 0.000 2.527 185 S HA 0.020 4.491 4.470 0.001 0.000 0.222 185 S C 1.029 175.619 174.600 -0.018 0.000 0.985 185 S CA -0.224 57.965 58.200 -0.018 0.000 0.921 185 S CB -0.168 63.022 63.200 -0.017 0.000 0.772 185 S HN 0.114 nan 8.310 nan 0.000 0.529 186 L N 3.608 124.816 121.223 -0.024 0.000 2.410 186 L HA 0.252 4.592 4.340 0.001 0.000 0.273 186 L C 0.918 177.779 176.870 -0.015 0.000 1.152 186 L CA -0.514 54.313 54.840 -0.022 0.000 0.855 186 L CB 0.704 42.744 42.059 -0.033 0.000 1.129 186 L HN 0.396 nan 8.230 nan 0.000 0.463 187 S N 2.118 117.813 115.700 -0.008 0.000 2.624 187 S HA 0.174 4.645 4.470 0.001 0.000 0.263 187 S C 1.171 175.771 174.600 -0.000 0.000 1.287 187 S CA -0.963 57.236 58.200 -0.003 0.000 0.990 187 S CB 1.562 64.762 63.200 -0.000 0.000 0.950 187 S HN 0.335 nan 8.310 nan 0.000 0.561 188 V N 1.569 121.486 119.914 0.005 0.000 2.332 188 V HA -0.191 3.930 4.120 0.001 0.000 0.248 188 V C 2.953 179.055 176.094 0.013 0.000 1.055 188 V CA 2.386 64.692 62.300 0.010 0.000 1.038 188 V CB -1.786 30.046 31.823 0.015 0.000 0.651 188 V HN 1.010 nan 8.190 nan 0.000 0.450 189 A N -0.313 122.514 122.820 0.010 0.000 1.933 189 A HA -0.250 4.071 4.320 0.001 0.000 0.218 189 A C 2.012 179.606 177.584 0.016 0.000 1.175 189 A CA 1.941 53.985 52.037 0.013 0.000 0.628 189 A CB -0.594 18.411 19.000 0.008 0.000 0.814 189 A HN 0.541 nan 8.150 nan 0.000 0.444 190 D N 0.083 120.489 120.400 0.011 0.000 2.123 190 D HA -0.129 4.512 4.640 0.001 0.000 0.196 190 D C 1.900 178.208 176.300 0.014 0.000 0.992 190 D CA 1.189 55.196 54.000 0.012 0.000 0.833 190 D CB -0.299 40.502 40.800 0.001 0.000 0.954 190 D HN 0.469 nan 8.370 nan 0.000 0.455 191 L N 0.213 121.440 121.223 0.006 0.000 2.156 191 L HA -0.091 4.249 4.340 0.001 0.000 0.208 191 L C 2.521 179.404 176.870 0.023 0.000 1.095 191 L CA 0.283 55.124 54.840 0.002 0.000 0.770 191 L CB -0.135 41.917 42.059 -0.013 0.000 0.914 191 L HN -0.088 nan 8.230 nan 0.000 0.439 192 V N 0.158 120.092 119.914 0.034 0.000 2.343 192 V HA -0.288 3.833 4.120 0.001 0.000 0.247 192 V C 2.762 178.897 176.094 0.068 0.000 1.051 192 V CA 1.829 64.162 62.300 0.056 0.000 1.036 192 V CB -0.832 31.024 31.823 0.055 0.000 0.654 192 V HN 0.478 nan 8.190 nan 0.000 0.451 193 A N -0.255 122.599 122.820 0.057 0.000 1.933 193 A HA -0.196 4.124 4.320 0.001 0.000 0.218 193 A C 2.146 179.781 177.584 0.086 0.000 1.175 193 A CA 2.020 54.097 52.037 0.067 0.000 0.628 193 A CB -0.556 18.476 19.000 0.054 0.000 0.814 193 A HN 0.451 nan 8.150 nan 0.000 0.444 194 L N -0.275 120.996 121.223 0.080 0.000 2.141 194 L HA -0.069 4.271 4.340 0.001 0.000 0.209 194 L C 2.373 179.320 176.870 0.129 0.000 1.094 194 L CA 2.555 57.464 54.840 0.115 0.000 0.763 194 L CB -0.974 41.119 42.059 0.057 0.000 0.908 194 L HN 0.359 nan 8.230 nan 0.000 0.437 195 T N -0.316 114.286 114.554 0.080 0.000 2.746 195 T HA -0.160 4.191 4.350 0.001 0.000 0.267 195 T C 1.917 176.657 174.700 0.066 0.000 1.039 195 T CA 1.857 63.997 62.100 0.066 0.000 1.142 195 T CB -0.257 68.641 68.868 0.050 0.000 0.866 195 T HN 0.299 nan 8.240 nan 0.000 0.444 196 L N 0.477 121.743 121.223 0.072 0.000 2.109 196 L HA 0.009 4.350 4.340 0.001 0.000 0.207 196 L C 2.744 179.636 176.870 0.037 0.000 1.086 196 L CA 1.122 55.990 54.840 0.047 0.000 0.760 196 L CB -0.415 41.696 42.059 0.087 0.000 0.910 196 L HN 0.305 nan 8.230 nan 0.000 0.437 197 E N -0.167 120.081 120.200 0.080 0.000 2.110 197 E HA -0.204 4.147 4.350 0.001 0.000 0.193 197 E C 1.951 178.563 176.600 0.020 0.000 0.988 197 E CA 1.676 58.115 56.400 0.064 0.000 0.804 197 E CB 0.143 29.955 29.700 0.187 0.000 0.745 197 E HN 0.383 nan 8.360 nan 0.000 0.458 198 T N -0.267 114.399 114.554 0.188 0.000 2.720 198 T HA -0.138 4.212 4.350 0.001 0.000 0.268 198 T C 1.690 176.449 174.700 0.099 0.000 1.037 198 T CA 1.174 63.420 62.100 0.244 0.000 1.144 198 T CB -0.605 68.416 68.868 0.255 0.000 0.864 198 T HN 0.407 nan 8.240 nan 0.000 0.444 199 G N 1.399 110.221 108.800 0.037 0.000 2.440 199 G HA2 -0.270 3.690 3.960 0.001 0.000 0.218 199 G HA3 -0.270 3.690 3.960 0.001 0.000 0.218 199 G C 1.490 176.366 174.900 -0.040 0.000 1.154 199 G CA 1.158 46.252 45.100 -0.010 0.000 0.767 199 G HN 0.469 nan 8.290 nan 0.000 0.552 200 K N -0.502 119.839 120.400 -0.098 0.000 2.057 200 K HA -0.025 4.295 4.320 0.001 0.000 0.207 200 K C 2.163 178.582 176.600 -0.301 0.000 1.049 200 K CA 1.060 57.219 56.287 -0.214 0.000 0.931 200 K CB -0.290 32.027 32.500 -0.304 0.000 0.714 200 K HN 0.336 nan 8.250 nan 0.000 0.440 201 F N 0.418 120.201 119.950 -0.278 0.000 2.407 201 F HA 0.017 4.545 4.527 0.001 0.000 0.299 201 F C 2.279 178.039 175.800 -0.067 0.000 1.097 201 F CA 0.996 58.849 58.000 -0.245 0.000 1.422 201 F CB -0.387 38.306 39.000 -0.512 0.000 1.067 201 F HN 0.208 nan 8.300 nan 0.000 0.539 202 G N 0.039 108.907 108.800 0.114 0.000 2.446 202 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 202 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 202 G C 1.808 176.774 174.900 0.110 0.000 1.168 202 G CA 1.227 46.407 45.100 0.133 0.000 0.771 202 G HN 0.221 nan 8.290 nan 0.000 0.551 203 V N 1.246 121.190 119.914 0.051 0.000 2.287 203 V HA -0.220 3.901 4.120 0.001 0.000 0.248 203 V C 3.134 179.233 176.094 0.009 0.000 1.053 203 V CA 2.317 64.656 62.300 0.065 0.000 1.027 203 V CB -0.759 31.084 31.823 0.033 0.000 0.646 203 V HN 0.376 nan 8.190 nan 0.000 0.447 204 S N 0.273 115.949 115.700 -0.040 0.000 2.370 204 S HA -0.191 4.279 4.470 0.001 0.000 0.226 204 S C 2.216 176.812 174.600 -0.006 0.000 1.033 204 S CA 1.489 59.661 58.200 -0.046 0.000 1.011 204 S CB -0.549 62.614 63.200 -0.061 0.000 0.852 204 S HN 0.671 nan 8.310 nan 0.000 0.457 205 A N 1.544 124.407 122.820 0.071 0.000 1.898 205 A HA -0.006 4.315 4.320 0.001 0.000 0.216 205 A C 2.162 179.759 177.584 0.022 0.000 1.181 205 A CA 1.308 53.410 52.037 0.108 0.000 0.620 205 A CB -0.568 18.555 19.000 0.203 0.000 0.819 205 A HN 0.441 nan 8.150 nan 0.000 0.442 206 M N -0.698 118.877 119.600 -0.041 0.000 2.175 206 M HA -0.136 4.344 4.480 0.001 0.000 0.264 206 M C 2.538 178.491 176.300 -0.579 0.000 1.063 206 M CA 1.358 56.514 55.300 -0.240 0.000 1.119 206 M CB -0.490 32.052 32.600 -0.097 0.000 1.377 206 M HN 0.515 nan 8.290 nan 0.000 0.415 207 A N 0.288 122.680 122.820 -0.714 0.000 1.898 207 A HA -0.154 4.166 4.320 0.001 0.000 0.216 207 A C 2.065 179.425 177.584 -0.374 0.000 1.181 207 A CA 1.237 52.728 52.037 -0.909 0.000 0.620 207 A CB -0.736 17.995 19.000 -0.448 0.000 0.819 207 A HN 0.416 nan 8.150 nan 0.000 0.442 208 L N -0.845 120.267 121.223 -0.186 0.000 2.046 208 L HA -0.095 4.246 4.340 0.001 0.000 0.208 208 L C 2.234 179.085 176.870 -0.033 0.000 1.077 208 L CA 1.807 56.609 54.840 -0.063 0.000 0.747 208 L CB -0.516 41.547 42.059 0.007 0.000 0.896 208 L HN 0.361 nan 8.230 nan 0.000 0.432 209 L N -0.429 120.769 121.223 -0.042 0.000 2.056 209 L HA -0.210 4.131 4.340 0.001 0.000 0.207 209 L C 2.249 179.126 176.870 0.012 0.000 1.078 209 L CA 2.079 56.927 54.840 0.014 0.000 0.749 209 L CB -1.096 40.968 42.059 0.009 0.000 0.901 209 L HN 0.518 nan 8.230 nan 0.000 0.433 210 D N -0.567 119.799 120.400 -0.057 0.000 2.123 210 D HA -0.222 4.419 4.640 0.001 0.000 0.196 210 D C 1.897 178.262 176.300 0.108 0.000 0.992 210 D CA 1.389 55.430 54.000 0.068 0.000 0.833 210 D CB 0.346 41.189 40.800 0.073 0.000 0.954 210 D HN 0.464 nan 8.370 nan 0.000 0.455 211 A N 1.010 123.858 122.820 0.047 0.000 1.930 211 A HA 0.027 4.347 4.320 0.001 0.000 0.217 211 A C 2.431 180.028 177.584 0.023 0.000 1.175 211 A CA 2.085 54.153 52.037 0.051 0.000 0.627 211 A CB -0.707 18.308 19.000 0.024 0.000 0.815 211 A HN 0.362 nan 8.150 nan 0.000 0.443 212 A N 0.242 123.077 122.820 0.026 0.000 1.873 212 A HA -0.173 4.148 4.320 0.001 0.000 0.215 212 A C 1.987 179.572 177.584 0.003 0.000 1.186 212 A CA 1.732 53.778 52.037 0.015 0.000 0.616 212 A CB -0.601 18.432 19.000 0.055 0.000 0.823 212 A HN 0.522 nan 8.150 nan 0.000 0.442 213 N N -0.039 118.707 118.700 0.077 0.000 2.058 213 N HA -0.137 4.604 4.740 0.001 0.000 0.191 213 N C 2.051 177.652 175.510 0.151 0.000 1.037 213 N CA 2.433 55.565 53.050 0.138 0.000 0.848 213 N CB -0.847 37.781 38.487 0.235 0.000 1.021 213 N HN 0.697 nan 8.380 nan 0.000 0.422 214 T N -2.436 112.198 114.554 0.133 0.000 2.904 214 T HA 0.022 4.373 4.350 0.001 0.000 0.267 214 T C 2.051 176.652 174.700 -0.164 0.000 1.059 214 T CA 1.215 63.301 62.100 -0.024 0.000 1.137 214 T CB -0.746 67.942 68.868 -0.300 0.000 0.879 214 T HN 0.175 nan 8.240 nan 0.000 0.467 215 G N 1.035 109.760 108.800 -0.126 0.000 2.422 215 G HA2 -0.099 3.862 3.960 0.001 0.000 0.218 215 G HA3 -0.099 3.862 3.960 0.001 0.000 0.218 215 G C 1.611 176.399 174.900 -0.186 0.000 1.140 215 G CA 1.278 46.300 45.100 -0.130 0.000 0.775 215 G HN 0.553 nan 8.290 nan 0.000 0.545 216 T N -0.721 113.655 114.554 -0.297 0.000 2.939 216 T HA 0.065 4.416 4.350 0.001 0.000 0.254 216 T C 1.568 175.867 174.700 -0.667 0.000 1.041 216 T CA 0.706 62.458 62.100 -0.581 0.000 1.142 216 T CB -0.129 68.181 68.868 -0.930 0.000 0.874 216 T HN 0.436 nan 8.240 nan 0.000 0.452 217 Y N 0.703 120.933 120.300 -0.118 0.000 2.500 217 Y HA 0.479 5.030 4.550 0.001 0.000 0.246 217 Y C 1.317 177.208 175.900 -0.014 0.000 1.146 217 Y CA -0.357 57.620 58.100 -0.206 0.000 1.230 217 Y CB 0.798 38.970 38.460 -0.479 0.000 1.214 217 Y HN 0.366 nan 8.280 nan 0.000 0.526 218 G N 0.395 109.244 108.800 0.081 0.000 2.707 218 G HA2 -0.228 3.733 3.960 0.001 0.000 0.686 218 G HA3 -0.228 3.733 3.960 0.001 0.000 0.686 218 G C -1.172 173.739 174.900 0.019 0.000 1.315 218 G CA -1.058 44.064 45.100 0.035 0.000 0.832 218 G HN 0.428 nan 8.290 nan 0.000 0.573 219 H N 1.466 120.557 119.070 0.035 0.000 2.722 219 H HA 0.418 4.975 4.556 0.001 0.000 0.328 219 H C -1.705 173.517 175.328 -0.176 0.000 1.067 219 H CA -0.347 55.656 56.048 -0.074 0.000 1.447 219 H CB 0.772 30.483 29.762 -0.085 0.000 1.469 219 H HN 0.387 nan 8.280 nan 0.000 0.544 220 P HA -0.079 nan 4.420 nan 0.000 0.266 220 P C -0.596 176.599 177.300 -0.174 0.000 1.193 220 P CA 0.366 63.279 63.100 -0.311 0.000 0.770 220 P CB 0.557 32.043 31.700 -0.358 0.000 0.836 221 E N 1.577 121.680 120.200 -0.161 0.000 2.416 221 E HA 0.458 4.809 4.350 0.001 0.000 0.273 221 E C -0.718 175.696 176.600 -0.310 0.000 0.935 221 E CA -1.050 55.229 56.400 -0.203 0.000 0.784 221 E CB 1.057 30.696 29.700 -0.101 0.000 1.301 221 E HN 0.159 nan 8.360 nan 0.000 0.454 222 I N 1.486 121.807 120.570 -0.416 0.000 2.752 222 I HA 0.044 4.215 4.170 0.001 0.000 0.289 222 I C -0.337 175.633 176.117 -0.245 0.000 1.197 222 I CA 1.007 62.000 61.300 -0.512 0.000 1.432 222 I CB 0.293 38.008 38.000 -0.476 0.000 1.359 222 I HN 0.491 nan 8.210 nan 0.000 0.571 223 T N 5.908 120.336 114.554 -0.210 0.000 2.993 223 T HA 0.312 4.662 4.350 0.001 0.000 0.312 223 T C -0.684 174.026 174.700 0.016 0.000 1.115 223 T CA -1.019 61.071 62.100 -0.016 0.000 1.027 223 T CB 1.590 70.562 68.868 0.173 0.000 1.116 223 T HN 0.386 nan 8.240 nan 0.000 0.464 224 K N 2.005 122.424 120.400 0.032 0.000 2.211 224 K HA 0.649 4.969 4.320 0.001 0.000 0.275 224 K C -0.818 175.791 176.600 0.015 0.000 1.024 224 K CA -0.688 55.616 56.287 0.029 0.000 0.887 224 K CB 1.465 33.976 32.500 0.018 0.000 1.084 224 K HN 0.264 nan 8.250 nan 0.000 0.463 225 V N 3.199 123.105 119.914 -0.013 0.000 2.384 225 V HA 0.126 4.247 4.120 0.001 0.000 0.287 225 V C -0.052 175.967 176.094 -0.124 0.000 1.020 225 V CA -1.107 61.104 62.300 -0.148 0.000 0.850 225 V CB 1.329 33.000 31.823 -0.252 0.000 0.987 225 V HN 0.701 nan 8.190 nan 0.000 0.436 226 N N 3.852 122.472 118.700 -0.133 0.000 2.483 226 N HA 0.170 4.910 4.740 0.001 0.000 0.264 226 N C 0.651 176.136 175.510 -0.042 0.000 1.197 226 N CA -0.071 52.943 53.050 -0.060 0.000 0.927 226 N CB 0.854 39.319 38.487 -0.037 0.000 1.065 226 N HN 0.751 nan 8.380 nan 0.000 0.461 227 I N -0.108 120.463 120.570 0.002 0.000 4.018 227 I HA 0.481 4.652 4.170 0.001 0.000 0.337 227 I C 0.928 177.085 176.117 0.066 0.000 1.327 227 I CA -0.618 60.699 61.300 0.028 0.000 1.100 227 I CB 0.120 38.119 38.000 -0.002 0.000 1.025 227 I HN 0.306 nan 8.210 nan 0.000 0.396 228 G N 1.828 110.675 108.800 0.078 0.000 2.535 228 G HA2 0.528 4.488 3.960 0.001 0.000 0.282 228 G HA3 0.528 4.488 3.960 0.001 0.000 0.282 228 G C -0.285 174.742 174.900 0.212 0.000 1.350 228 G CA 0.192 45.357 45.100 0.108 0.000 1.039 228 G HN 0.270 nan 8.290 nan 0.000 0.509 229 V N -2.970 117.066 119.914 0.204 0.000 3.074 229 V HA 0.964 5.084 4.120 0.001 0.000 0.314 229 V C 0.565 176.779 176.094 0.201 0.000 1.117 229 V CA -0.140 62.334 62.300 0.289 0.000 1.014 229 V CB 1.346 33.269 31.823 0.166 0.000 1.057 229 V HN 1.140 nan 8.190 nan 0.000 0.438 230 G N 0.611 109.567 108.800 0.260 0.000 2.583 230 G HA2 0.510 4.471 3.960 0.001 0.000 0.280 230 G HA3 0.510 4.471 3.960 0.001 0.000 0.280 230 G C 0.605 175.562 174.900 0.095 0.000 1.376 230 G CA 0.046 45.236 45.100 0.149 0.000 1.043 230 G HN 1.642 nan 8.290 nan 0.000 0.538 231 S N -1.812 113.926 115.700 0.063 0.000 2.559 231 S HA 0.186 4.657 4.470 0.001 0.000 0.226 231 S C 0.389 174.997 174.600 0.014 0.000 1.000 231 S CA -0.553 57.661 58.200 0.024 0.000 0.948 231 S CB -0.240 62.971 63.200 0.019 0.000 0.870 231 S HN 0.487 nan 8.310 nan 0.000 0.497 232 N N 2.571 121.294 118.700 0.040 0.000 2.492 232 N HA 0.484 5.225 4.740 0.001 0.000 0.289 232 N C -3.078 172.434 175.510 0.003 0.000 1.133 232 N CA -1.929 51.139 53.050 0.030 0.000 0.961 232 N CB 0.589 39.111 38.487 0.058 0.000 1.186 232 N HN 0.058 nan 8.380 nan 0.000 0.493 233 P HA 0.109 nan 4.420 nan 0.000 0.267 233 P C -0.379 176.919 177.300 -0.003 0.000 1.200 233 P CA -0.072 62.985 63.100 -0.071 0.000 0.772 233 P CB 0.585 32.256 31.700 -0.047 0.000 0.855 234 G N 1.120 109.888 108.800 -0.053 0.000 2.680 234 G HA2 0.719 4.679 3.960 0.001 0.000 0.290 234 G HA3 0.719 4.679 3.960 0.001 0.000 0.290 234 G C -1.490 173.571 174.900 0.269 0.000 1.355 234 G CA -0.735 44.483 45.100 0.197 0.000 0.903 234 G HN 0.380 nan 8.290 nan 0.000 0.474 235 I N 0.345 121.088 120.570 0.289 0.000 2.433 235 I HA 0.326 4.496 4.170 0.001 0.000 0.292 235 I C -0.923 175.168 176.117 -0.045 0.000 1.001 235 I CA -0.789 60.566 61.300 0.093 0.000 1.119 235 I CB 2.124 40.059 38.000 -0.108 0.000 1.289 235 I HN 0.225 nan 8.210 nan 0.000 0.438 236 L N 7.971 128.885 121.223 -0.515 0.000 2.265 236 L HA 0.528 4.869 4.340 0.001 0.000 0.289 236 L C -0.651 175.943 176.870 -0.461 0.000 1.033 236 L CA -0.010 54.355 54.840 -0.791 0.000 0.814 236 L CB 0.997 42.074 42.059 -1.637 0.000 1.203 236 L HN 0.489 nan 8.230 nan 0.000 0.423 237 I N 4.097 124.509 120.570 -0.262 0.000 2.359 237 I HA 0.493 4.663 4.170 0.001 0.000 0.294 237 I C -0.242 175.828 176.117 -0.079 0.000 0.987 237 I CA 0.156 61.333 61.300 -0.205 0.000 1.225 237 I CB 1.383 39.242 38.000 -0.234 0.000 1.366 237 I HN 0.723 nan 8.210 nan 0.000 0.466 238 S N 4.154 119.836 115.700 -0.029 0.000 2.671 238 S HA 0.962 5.432 4.470 0.001 0.000 0.299 238 S C -0.072 174.604 174.600 0.125 0.000 1.116 238 S CA 0.360 58.646 58.200 0.144 0.000 0.912 238 S CB 1.488 64.861 63.200 0.288 0.000 1.130 238 S HN 1.271 nan 8.310 nan 0.000 0.501 239 G N 1.741 110.632 108.800 0.152 0.000 2.481 239 G HA2 -0.141 3.820 3.960 0.001 0.000 0.230 239 G HA3 -0.141 3.820 3.960 0.001 0.000 0.230 239 G C -0.232 174.648 174.900 -0.033 0.000 1.210 239 G CA 0.579 45.786 45.100 0.177 0.000 0.936 239 G HN 0.892 nan 8.290 nan 0.000 0.583 240 H N 0.142 119.298 119.070 0.145 0.000 3.622 240 H HA 0.322 4.878 4.556 0.001 0.000 0.259 240 H C 0.318 175.608 175.328 -0.063 0.000 1.145 240 H CA 0.214 56.281 56.048 0.033 0.000 1.178 240 H CB 0.732 30.480 29.762 -0.023 0.000 1.542 240 H HN 0.422 nan 8.280 nan 0.000 0.586 241 D N 1.860 122.371 120.400 0.185 0.000 2.336 241 D HA 0.028 4.668 4.640 0.001 0.000 0.249 241 D C 0.994 177.315 176.300 0.034 0.000 1.213 241 D CA 0.005 54.122 54.000 0.195 0.000 0.870 241 D CB 0.946 41.945 40.800 0.331 0.000 1.076 241 D HN 0.308 nan 8.370 nan 0.000 0.483 242 L N 3.535 124.760 121.223 0.004 0.000 2.217 242 L HA -0.107 4.233 4.340 0.001 0.000 0.211 242 L C 2.449 179.259 176.870 -0.101 0.000 1.107 242 L CA 0.434 55.176 54.840 -0.163 0.000 0.783 242 L CB -0.245 41.711 42.059 -0.172 0.000 0.919 242 L HN 0.287 nan 8.230 nan 0.000 0.442 243 R N 0.709 121.292 120.500 0.139 0.000 2.092 243 R HA -0.144 4.197 4.340 0.001 0.000 0.231 243 R C 1.730 178.089 176.300 0.098 0.000 1.119 243 R CA 1.507 57.734 56.100 0.211 0.000 0.970 243 R CB -0.459 29.986 30.300 0.241 0.000 0.864 243 R HN 0.222 nan 8.270 nan 0.000 0.440 244 D N 0.230 120.671 120.400 0.068 0.000 2.123 244 D HA -0.170 4.470 4.640 0.001 0.000 0.196 244 D C 1.796 178.029 176.300 -0.113 0.000 0.992 244 D CA 1.332 55.377 54.000 0.076 0.000 0.833 244 D CB -0.274 40.573 40.800 0.079 0.000 0.954 244 D HN 0.212 nan 8.370 nan 0.000 0.455 245 L N 1.317 122.365 121.223 -0.292 0.000 2.046 245 L HA -0.146 4.195 4.340 0.001 0.000 0.208 245 L C 2.124 178.663 176.870 -0.552 0.000 1.077 245 L CA 1.833 56.334 54.840 -0.565 0.000 0.747 245 L CB -0.533 41.005 42.059 -0.869 0.000 0.896 245 L HN -0.008 nan 8.230 nan 0.000 0.432 246 E N -0.654 119.350 120.200 -0.327 0.000 2.058 246 E HA -0.285 4.066 4.350 0.001 0.000 0.194 246 E C 2.145 178.705 176.600 -0.067 0.000 0.997 246 E CA 2.010 58.370 56.400 -0.066 0.000 0.801 246 E CB -0.220 29.620 29.700 0.232 0.000 0.746 246 E HN 0.595 nan 8.360 nan 0.000 0.450 247 M N 0.096 119.712 119.600 0.027 0.000 2.175 247 M HA -0.147 4.334 4.480 0.001 0.000 0.264 247 M C 2.461 178.819 176.300 0.096 0.000 1.063 247 M CA 0.805 56.177 55.300 0.121 0.000 1.119 247 M CB -0.181 32.543 32.600 0.208 0.000 1.377 247 M HN 0.217 nan 8.290 nan 0.000 0.415 248 L N 0.664 121.818 121.223 -0.115 0.000 2.056 248 L HA -0.127 4.214 4.340 0.001 0.000 0.207 248 L C 2.061 178.764 176.870 -0.278 0.000 1.078 248 L CA 1.728 56.336 54.840 -0.387 0.000 0.749 248 L CB -0.509 41.078 42.059 -0.786 0.000 0.901 248 L HN 0.225 nan 8.230 nan 0.000 0.433 249 L N -0.750 120.224 121.223 -0.416 0.000 2.046 249 L HA -0.234 4.106 4.340 0.001 0.000 0.208 249 L C 2.597 179.345 176.870 -0.202 0.000 1.077 249 L CA 1.468 56.000 54.840 -0.514 0.000 0.747 249 L CB -0.529 40.810 42.059 -1.200 0.000 0.896 249 L HN 0.245 nan 8.230 nan 0.000 0.432 250 K N -0.354 119.962 120.400 -0.140 0.000 2.057 250 K HA -0.198 4.122 4.320 0.001 0.000 0.207 250 K C 2.102 178.760 176.600 0.097 0.000 1.049 250 K CA 1.335 57.672 56.287 0.083 0.000 0.931 250 K CB -0.088 32.490 32.500 0.130 0.000 0.714 250 K HN 0.404 nan 8.250 nan 0.000 0.440 251 Q N -0.275 119.572 119.800 0.079 0.000 2.311 251 Q HA -0.059 4.282 4.340 0.001 0.000 0.203 251 Q C 1.687 177.712 176.000 0.042 0.000 0.954 251 Q CA 1.466 57.322 55.803 0.088 0.000 0.885 251 Q CB 0.252 29.078 28.738 0.147 0.000 0.963 251 Q HN 0.417 nan 8.270 nan 0.000 0.471 252 T N -2.300 112.272 114.554 0.030 0.000 3.100 252 T HA 0.001 4.351 4.350 0.001 0.000 0.253 252 T C 0.582 175.148 174.700 -0.224 0.000 1.118 252 T CA -0.120 61.971 62.100 -0.016 0.000 1.058 252 T CB 0.076 68.993 68.868 0.083 0.000 0.953 252 T HN -0.008 nan 8.240 nan 0.000 0.515 253 E N 1.723 121.808 120.200 -0.190 0.000 2.493 253 E HA 0.360 4.710 4.350 0.001 0.000 0.255 253 E C 1.378 177.870 176.600 -0.179 0.000 0.999 253 E CA 1.006 57.233 56.400 -0.289 0.000 0.934 253 E CB -0.564 29.149 29.700 0.022 0.000 0.940 253 E HN 0.451 nan 8.360 nan 0.000 0.473 254 G N 3.083 111.759 108.800 -0.206 0.000 2.162 254 G HA2 -0.345 3.616 3.960 0.001 0.000 0.260 254 G HA3 -0.345 3.616 3.960 0.001 0.000 0.260 254 G C 0.908 175.761 174.900 -0.078 0.000 0.976 254 G CA 0.997 46.038 45.100 -0.099 0.000 0.655 254 G HN 0.798 nan 8.290 nan 0.000 0.533 255 T N -2.757 111.736 114.554 -0.102 0.000 3.037 255 T HA 0.436 4.786 4.350 0.001 0.000 0.251 255 T C 2.426 177.105 174.700 -0.034 0.000 1.079 255 T CA 1.600 63.668 62.100 -0.052 0.000 1.067 255 T CB 0.370 69.213 68.868 -0.041 0.000 0.948 255 T HN 2.150 nan 8.240 nan 0.000 0.496 256 G N 0.799 109.574 108.800 -0.042 0.000 2.159 256 G HA2 -0.218 3.742 3.960 0.001 0.000 0.256 256 G HA3 -0.218 3.742 3.960 0.001 0.000 0.256 256 G C 0.021 174.930 174.900 0.014 0.000 0.977 256 G CA 0.057 45.151 45.100 -0.009 0.000 0.652 256 G HN 0.735 nan 8.290 nan 0.000 0.531 257 V N 1.577 121.500 119.914 0.014 0.000 2.370 257 V HA 0.479 4.600 4.120 0.001 0.000 0.279 257 V C -0.023 176.143 176.094 0.120 0.000 1.029 257 V CA -0.949 61.382 62.300 0.051 0.000 0.870 257 V CB 1.635 33.474 31.823 0.028 0.000 0.984 257 V HN 0.229 nan 8.190 nan 0.000 0.451 258 D N 2.821 123.312 120.400 0.152 0.000 2.312 258 D HA 0.516 5.157 4.640 0.001 0.000 0.248 258 D C -0.408 175.998 176.300 0.177 0.000 1.086 258 D CA -0.093 54.009 54.000 0.171 0.000 0.948 258 D CB 2.129 43.008 40.800 0.131 0.000 1.162 258 D HN 0.261 nan 8.370 nan 0.000 0.446 259 V N 1.837 121.793 119.914 0.069 0.000 2.540 259 V HA 0.334 4.455 4.120 0.001 0.000 0.302 259 V C -0.952 175.172 176.094 0.050 0.000 1.035 259 V CA -0.693 61.657 62.300 0.084 0.000 0.873 259 V CB 0.927 32.716 31.823 -0.057 0.000 0.992 259 V HN 0.383 nan 8.190 nan 0.000 0.428 260 Y N 1.581 121.935 120.300 0.089 0.000 2.509 260 Y HA 0.670 5.221 4.550 0.001 0.000 0.341 260 Y C 0.796 176.716 175.900 0.033 0.000 1.038 260 Y CA -0.772 57.377 58.100 0.082 0.000 1.089 260 Y CB 2.222 40.745 38.460 0.106 0.000 1.241 260 Y HN 0.719 nan 8.280 nan 0.000 0.468 261 T N -1.380 113.336 114.554 0.270 0.000 2.944 261 T HA 0.432 4.783 4.350 0.001 0.000 0.284 261 T C -1.102 173.727 174.700 0.214 0.000 1.010 261 T CA -0.631 61.586 62.100 0.195 0.000 1.025 261 T CB 1.694 70.700 68.868 0.230 0.000 1.079 261 T HN 0.783 nan 8.240 nan 0.000 0.516 262 H N 0.320 119.420 119.070 0.050 0.000 2.865 262 H HA 0.418 4.975 4.556 0.001 0.000 0.362 262 H C 0.538 175.899 175.328 0.054 0.000 1.114 262 H CA 0.403 56.483 56.048 0.053 0.000 1.208 262 H CB 2.037 31.842 29.762 0.071 0.000 1.727 262 H HN 0.952 nan 8.280 nan 0.000 0.534 263 S N 2.676 118.029 115.700 -0.578 0.000 4.155 263 S HA -0.273 4.198 4.470 0.001 0.000 0.552 263 S C 1.220 175.838 174.600 0.030 0.000 1.869 263 S CA 1.781 59.746 58.200 -0.391 0.000 4.246 263 S CB -1.206 61.707 63.200 -0.479 0.000 0.245 263 S HN 0.867 nan 8.310 nan 0.000 0.461 264 E N 0.723 120.895 120.200 -0.047 0.000 2.502 264 E HA 0.097 4.448 4.350 0.001 0.000 0.194 264 E C 1.378 177.899 176.600 -0.132 0.000 1.062 264 E CA 0.236 56.546 56.400 -0.149 0.000 0.867 264 E CB -0.087 29.250 29.700 -0.604 0.000 0.888 264 E HN 0.485 nan 8.360 nan 0.000 0.510 265 M N -0.032 119.538 119.600 -0.050 0.000 2.502 265 M HA 0.015 4.495 4.480 0.001 0.000 0.243 265 M C 1.972 178.282 176.300 0.016 0.000 1.130 265 M CA 0.135 55.417 55.300 -0.030 0.000 1.055 265 M CB -0.644 31.942 32.600 -0.024 0.000 1.457 265 M HN 0.115 nan 8.290 nan 0.000 0.488 266 L N 2.477 123.729 121.223 0.049 0.000 2.021 266 L HA -0.119 4.222 4.340 0.001 0.000 0.215 266 L C -0.975 175.794 176.870 -0.169 0.000 1.074 266 L CA 2.489 57.356 54.840 0.045 0.000 0.760 266 L CB -1.947 40.140 42.059 0.046 0.000 0.889 266 L HN 0.103 nan 8.230 nan 0.000 0.433 267 P HA -0.063 nan 4.420 nan 0.000 0.225 267 P C 1.501 178.726 177.300 -0.125 0.000 1.148 267 P CA 1.421 64.199 63.100 -0.537 0.000 0.779 267 P CB -0.267 31.436 31.700 0.004 0.000 0.780 268 A N -0.466 122.368 122.820 0.024 0.000 1.986 268 A HA -0.269 4.052 4.320 0.001 0.000 0.220 268 A C 1.768 179.537 177.584 0.309 0.000 1.171 268 A CA 1.740 53.858 52.037 0.135 0.000 0.640 268 A CB -1.787 17.067 19.000 -0.243 0.000 0.811 268 A HN 0.263 nan 8.150 nan 0.000 0.451 269 H N -2.107 117.035 119.070 0.120 0.000 2.489 269 H HA -0.112 4.445 4.556 0.001 0.000 0.293 269 H C 1.375 176.888 175.328 0.310 0.000 1.066 269 H CA 1.889 58.032 56.048 0.159 0.000 1.305 269 H CB -0.285 29.420 29.762 -0.096 0.000 1.386 269 H HN 0.777 nan 8.280 nan 0.000 0.551 270 Y N -1.659 118.833 120.300 0.320 0.000 2.544 270 Y HA -0.022 4.528 4.550 0.001 0.000 0.286 270 Y C 0.068 175.995 175.900 0.045 0.000 1.141 270 Y CA -0.598 57.565 58.100 0.104 0.000 1.299 270 Y CB 0.209 38.649 38.460 -0.034 0.000 1.030 270 Y HN 0.111 nan 8.280 nan 0.000 0.543 271 Y N 1.274 121.766 120.300 0.319 0.000 2.316 271 Y HA 0.153 4.703 4.550 0.001 0.000 0.331 271 Y C -1.539 174.429 175.900 0.114 0.000 1.083 271 Y CA -2.854 55.363 58.100 0.195 0.000 1.206 271 Y CB 0.618 39.179 38.460 0.168 0.000 1.195 271 Y HN -0.131 nan 8.280 nan 0.000 0.497 272 P HA -0.292 nan 4.420 nan 0.000 0.216 272 P C 1.186 178.515 177.300 0.049 0.000 1.154 272 P CA 2.447 65.608 63.100 0.102 0.000 0.865 272 P CB 0.197 31.936 31.700 0.066 0.000 0.789 273 A N -1.640 121.147 122.820 -0.055 0.000 1.972 273 A HA -0.149 4.172 4.320 0.001 0.000 0.219 273 A C 1.818 179.314 177.584 -0.147 0.000 1.169 273 A CA 1.363 53.290 52.037 -0.183 0.000 0.635 273 A CB -1.700 17.125 19.000 -0.291 0.000 0.810 273 A HN 0.205 nan 8.150 nan 0.000 0.446 274 F N -0.652 119.411 119.950 0.188 0.000 2.776 274 F HA 0.119 4.647 4.527 0.001 0.000 0.300 274 F C 2.011 177.998 175.800 0.313 0.000 1.116 274 F CA 0.316 58.434 58.000 0.197 0.000 1.375 274 F CB 0.206 39.168 39.000 -0.063 0.000 1.109 274 F HN 0.069 nan 8.300 nan 0.000 0.585 275 K N 1.188 121.790 120.400 0.337 0.000 2.365 275 K HA -0.119 4.201 4.320 0.001 0.000 0.199 275 K C 1.853 178.542 176.600 0.149 0.000 1.045 275 K CA 0.857 57.298 56.287 0.257 0.000 0.962 275 K CB -0.096 32.510 32.500 0.176 0.000 0.759 275 K HN 0.344 nan 8.250 nan 0.000 0.469 276 K N -0.141 120.273 120.400 0.023 0.000 2.432 276 K HA -0.071 4.250 4.320 0.001 0.000 0.196 276 K C -0.245 176.251 176.600 -0.174 0.000 1.038 276 K CA 0.638 56.842 56.287 -0.138 0.000 0.986 276 K CB -0.031 32.290 32.500 -0.299 0.000 0.782 276 K HN -0.006 nan 8.250 nan 0.000 0.485 277 Y N 0.998 121.366 120.300 0.112 0.000 2.425 277 Y HA 0.315 4.866 4.550 0.001 0.000 0.347 277 Y C 1.312 177.277 175.900 0.108 0.000 0.976 277 Y CA -0.694 57.461 58.100 0.092 0.000 1.190 277 Y CB 1.462 39.868 38.460 -0.089 0.000 1.136 277 Y HN 0.053 nan 8.280 nan 0.000 0.517 278 A N 2.259 125.253 122.820 0.290 0.000 2.015 278 A HA -0.180 4.141 4.320 0.001 0.000 0.219 278 A C 1.734 179.451 177.584 0.221 0.000 1.163 278 A CA 1.507 53.672 52.037 0.213 0.000 0.646 278 A CB -0.675 18.427 19.000 0.170 0.000 0.806 278 A HN 0.911 nan 8.150 nan 0.000 0.448 279 H N -3.203 115.957 119.070 0.150 0.000 2.539 279 H HA 0.144 4.701 4.556 0.001 0.000 0.267 279 H C -0.222 175.173 175.328 0.111 0.000 0.982 279 H CA -0.675 55.428 56.048 0.093 0.000 1.146 279 H CB -0.566 29.237 29.762 0.069 0.000 1.382 279 H HN 0.279 nan 8.280 nan 0.000 0.577 280 F N 3.723 123.475 119.950 -0.330 0.000 2.434 280 F HA 0.248 4.776 4.527 0.001 0.000 0.358 280 F C 0.224 175.917 175.800 -0.179 0.000 1.136 280 F CA -1.306 56.507 58.000 -0.312 0.000 1.157 280 F CB 0.500 39.343 39.000 -0.261 0.000 1.167 280 F HN -0.128 nan 8.300 nan 0.000 0.539 281 K N 3.563 123.742 120.400 -0.370 0.000 2.879 281 K HA 0.533 4.854 4.320 0.001 0.000 0.287 281 K C 0.791 177.143 176.600 -0.414 0.000 0.988 281 K CA -0.072 55.930 56.287 -0.474 0.000 1.528 281 K CB -0.705 31.281 32.500 -0.857 0.000 2.046 281 K HN 0.606 nan 8.250 nan 0.000 0.785 282 G N 0.213 108.818 108.800 -0.326 0.000 2.606 282 G HA2 0.217 4.177 3.960 0.001 0.000 0.262 282 G HA3 0.217 4.177 3.960 0.001 0.000 0.262 282 G C -0.805 174.090 174.900 -0.008 0.000 1.394 282 G CA -0.288 44.714 45.100 -0.163 0.000 1.044 282 G HN 0.408 nan 8.290 nan 0.000 0.553 283 N N -1.638 117.035 118.700 -0.046 0.000 2.408 283 N HA 0.401 5.142 4.740 0.001 0.000 0.280 283 N C -1.779 173.859 175.510 0.213 0.000 1.002 283 N CA -0.574 52.539 53.050 0.104 0.000 0.907 283 N CB 1.240 39.722 38.487 -0.009 0.000 1.161 283 N HN 0.387 nan 8.380 nan 0.000 0.488 284 Y N 4.227 124.608 120.300 0.135 0.000 2.331 284 Y HA 0.564 5.115 4.550 0.001 0.000 0.338 284 Y C 0.806 176.735 175.900 0.048 0.000 0.976 284 Y CA 0.735 58.896 58.100 0.100 0.000 1.137 284 Y CB 0.574 39.090 38.460 0.095 0.000 1.172 284 Y HN 0.856 nan 8.280 nan 0.000 0.478 285 G N 4.913 113.461 108.800 -0.419 0.000 2.499 285 G HA2 -0.250 3.710 3.960 0.001 0.000 0.232 285 G HA3 -0.250 3.710 3.960 0.001 0.000 0.232 285 G C -0.641 174.021 174.900 -0.397 0.000 1.251 285 G CA -0.004 44.853 45.100 -0.405 0.000 0.917 285 G HN 0.716 nan 8.290 nan 0.000 0.580 286 N N -0.575 117.756 118.700 -0.615 0.000 3.567 286 N HA 0.659 5.400 4.740 0.001 0.000 0.347 286 N C 0.612 175.231 175.510 -1.485 0.000 1.553 286 N CA 0.071 52.497 53.050 -1.040 0.000 0.636 286 N CB 0.467 38.558 38.487 -0.660 0.000 2.483 286 N HN 1.319 nan 8.380 nan 0.000 0.608 287 A N 0.745 122.793 122.820 -1.287 0.000 2.327 287 A HA 0.158 4.478 4.320 0.001 0.000 0.255 287 A C 1.381 178.533 177.584 -0.720 0.000 1.099 287 A CA -0.434 51.097 52.037 -0.843 0.000 0.801 287 A CB -0.445 18.363 19.000 -0.319 0.000 1.062 287 A HN 0.831 nan 8.150 nan 0.000 0.496 288 W N 0.671 121.792 121.300 -0.299 0.000 2.308 288 W HA -0.251 4.409 4.660 0.001 0.000 0.301 288 W C 1.609 178.025 176.519 -0.171 0.000 1.220 288 W CA 1.815 59.100 57.345 -0.100 0.000 1.240 288 W CB -1.136 28.360 29.460 0.061 0.000 1.142 288 W HN 0.882 nan 8.180 nan 0.000 0.521 289 W N 1.708 122.235 121.300 -1.290 0.000 2.699 289 W HA 0.121 4.781 4.660 0.001 0.000 0.249 289 W C 1.047 177.200 176.519 -0.610 0.000 1.280 289 W CA 0.654 57.229 57.345 -1.284 0.000 1.345 289 W CB -1.209 27.134 29.460 -1.861 0.000 1.128 289 W HN -0.031 nan 8.180 nan 0.000 0.642 290 K N 1.565 121.273 120.400 -1.154 0.000 2.476 290 K HA -0.061 4.259 4.320 0.001 0.000 0.196 290 K C 2.137 178.395 176.600 -0.570 0.000 1.025 290 K CA 0.521 56.272 56.287 -0.892 0.000 1.138 290 K CB -0.005 31.859 32.500 -1.059 0.000 0.860 290 K HN 0.370 nan 8.250 nan 0.000 0.515 291 Q N 0.697 120.152 119.800 -0.574 0.000 2.297 291 Q HA -0.084 4.257 4.340 0.001 0.000 0.204 291 Q C 1.186 176.766 176.000 -0.701 0.000 0.962 291 Q CA 0.957 56.208 55.803 -0.922 0.000 0.879 291 Q CB -0.046 27.747 28.738 -1.574 0.000 0.947 291 Q HN 0.120 nan 8.270 nan 0.000 0.462 292 K N 0.516 120.727 120.400 -0.315 0.000 2.147 292 K HA -0.147 4.173 4.320 0.001 0.000 0.205 292 K C 1.583 178.142 176.600 -0.068 0.000 1.049 292 K CA 1.626 57.888 56.287 -0.041 0.000 0.936 292 K CB 0.160 32.689 32.500 0.049 0.000 0.722 292 K HN 0.263 nan 8.250 nan 0.000 0.446 293 E N 0.704 120.808 120.200 -0.160 0.000 2.060 293 E HA -0.068 4.282 4.350 0.001 0.000 0.189 293 E C 1.713 178.237 176.600 -0.126 0.000 0.974 293 E CA 0.943 57.272 56.400 -0.119 0.000 0.808 293 E CB 0.114 29.732 29.700 -0.137 0.000 0.768 293 E HN 0.275 nan 8.360 nan 0.000 0.453 294 E N -0.264 119.819 120.200 -0.194 0.000 2.112 294 E HA -0.059 4.292 4.350 0.001 0.000 0.190 294 E C 1.520 178.199 176.600 0.131 0.000 0.979 294 E CA 0.398 56.779 56.400 -0.031 0.000 0.814 294 E CB -0.068 29.569 29.700 -0.106 0.000 0.762 294 E HN 0.159 nan 8.360 nan 0.000 0.460 295 F N 1.628 121.367 119.950 -0.352 0.000 2.171 295 F HA -0.130 4.397 4.527 0.001 0.000 0.300 295 F C 2.424 177.935 175.800 -0.480 0.000 1.090 295 F CA 1.234 58.907 58.000 -0.545 0.000 1.293 295 F CB -0.846 37.562 39.000 -0.988 0.000 1.013 295 F HN 0.053 nan 8.300 nan 0.000 0.486 296 E N 0.841 120.878 120.200 -0.271 0.000 2.031 296 E HA -0.187 4.164 4.350 0.001 0.000 0.193 296 E C 2.198 178.808 176.600 0.018 0.000 0.994 296 E CA 2.129 58.498 56.400 -0.051 0.000 0.800 296 E CB -0.327 29.413 29.700 0.067 0.000 0.752 296 E HN 0.226 nan 8.360 nan 0.000 0.447 297 S N -0.711 115.021 115.700 0.055 0.000 2.481 297 S HA -0.084 4.386 4.470 0.001 0.000 0.231 297 S C 1.873 176.497 174.600 0.040 0.000 0.996 297 S CA 0.476 58.722 58.200 0.077 0.000 0.942 297 S CB -0.570 62.703 63.200 0.123 0.000 0.768 297 S HN 0.383 nan 8.310 nan 0.000 0.520 298 F N 3.213 123.066 119.950 -0.162 0.000 2.293 298 F HA -0.042 4.486 4.527 0.001 0.000 0.300 298 F C 1.182 176.751 175.800 -0.386 0.000 1.086 298 F CA 1.409 59.076 58.000 -0.556 0.000 1.375 298 F CB -0.278 38.333 39.000 -0.648 0.000 1.045 298 F HN 0.184 nan 8.300 nan 0.000 0.516 299 N N -1.299 117.248 118.700 -0.254 0.000 2.811 299 N HA -0.184 4.557 4.740 0.001 0.000 0.211 299 N C 0.732 176.116 175.510 -0.209 0.000 0.990 299 N CA 1.315 54.226 53.050 -0.232 0.000 1.362 299 N CB -1.798 36.521 38.487 -0.280 0.000 0.940 299 N HN 0.493 nan 8.380 nan 0.000 0.572 300 G N 1.084 109.696 108.800 -0.313 0.000 2.535 300 G HA2 0.620 4.580 3.960 0.001 0.000 0.303 300 G HA3 0.620 4.580 3.960 0.001 0.000 0.303 300 G C -2.700 172.223 174.900 0.039 0.000 1.237 300 G CA -0.781 44.243 45.100 -0.127 0.000 0.986 300 G HN 0.005 nan 8.290 nan 0.000 0.494 301 P HA 0.241 nan 4.420 nan 0.000 0.269 301 P C -0.296 176.909 177.300 -0.158 0.000 1.215 301 P CA -0.199 62.821 63.100 -0.134 0.000 0.780 301 P CB 1.245 32.805 31.700 -0.234 0.000 0.898 302 V N 3.531 123.311 119.914 -0.225 0.000 2.540 302 V HA 0.631 4.752 4.120 0.001 0.000 0.302 302 V C -1.357 174.577 176.094 -0.266 0.000 1.035 302 V CA -1.019 60.991 62.300 -0.482 0.000 0.873 302 V CB 1.439 32.636 31.823 -1.042 0.000 0.992 302 V HN 0.294 nan 8.190 nan 0.000 0.428 303 L N 7.079 128.135 121.223 -0.278 0.000 2.298 303 L HA 0.592 4.933 4.340 0.001 0.000 0.284 303 L C -0.973 175.836 176.870 -0.102 0.000 1.013 303 L CA -0.356 54.403 54.840 -0.135 0.000 0.824 303 L CB 1.418 43.352 42.059 -0.208 0.000 1.221 303 L HN 0.674 nan 8.230 nan 0.000 0.418 304 L N 5.553 126.776 121.223 0.000 0.000 2.255 304 L HA 0.309 4.649 4.340 0.001 0.000 0.289 304 L C 1.375 178.301 176.870 0.093 0.000 1.046 304 L CA 0.092 54.978 54.840 0.076 0.000 0.816 304 L CB 1.089 43.237 42.059 0.147 0.000 1.197 304 L HN 0.877 nan 8.230 nan 0.000 0.427 305 T N -1.449 113.167 114.554 0.102 0.000 3.054 305 T HA 0.053 4.404 4.350 0.001 0.000 0.259 305 T C 0.842 175.621 174.700 0.132 0.000 1.092 305 T CA 0.713 62.880 62.100 0.113 0.000 1.121 305 T CB 0.270 69.212 68.868 0.123 0.000 0.912 305 T HN 0.629 nan 8.240 nan 0.000 0.489 306 T N 0.021 114.691 114.554 0.193 0.000 2.645 306 T HA 0.422 4.773 4.350 0.001 0.000 0.300 306 T C -0.955 173.891 174.700 0.243 0.000 1.210 306 T CA -1.003 61.204 62.100 0.178 0.000 1.034 306 T CB 0.810 69.967 68.868 0.482 0.000 1.537 306 T HN 0.358 nan 8.240 nan 0.000 0.492 307 N N -0.393 118.473 118.700 0.277 0.000 2.381 307 N HA 0.110 4.850 4.740 0.001 0.000 0.241 307 N C -0.585 175.119 175.510 0.324 0.000 1.279 307 N CA -0.314 52.896 53.050 0.267 0.000 0.896 307 N CB -0.140 38.480 38.487 0.221 0.000 1.118 307 N HN 0.757 nan 8.380 nan 0.000 0.438 308 C N 1.410 120.847 119.300 0.228 0.000 2.273 308 C HA 0.424 4.884 4.460 0.001 0.000 0.328 308 C C 0.287 175.447 174.990 0.284 0.000 1.275 308 C CA -0.839 58.248 59.018 0.116 0.000 1.704 308 C CB -0.616 26.923 27.740 -0.335 0.000 2.326 308 C HN 0.663 nan 8.230 nan 0.000 0.517 309 L N 6.541 127.955 121.223 0.318 0.000 2.295 309 L HA 0.766 5.106 4.340 0.001 0.000 0.285 309 L C -0.002 177.085 176.870 0.361 0.000 1.035 309 L CA 0.112 55.167 54.840 0.359 0.000 0.806 309 L CB 1.270 43.552 42.059 0.371 0.000 1.214 309 L HN 0.630 nan 8.230 nan 0.000 0.426 310 V N 3.393 123.453 119.914 0.243 0.000 2.713 310 V HA 0.726 4.846 4.120 0.001 0.000 0.307 310 V C -2.413 173.571 176.094 -0.184 0.000 1.052 310 V CA -2.351 60.025 62.300 0.127 0.000 0.967 310 V CB 0.884 32.830 31.823 0.205 0.000 1.019 310 V HN 0.782 nan 8.190 nan 0.000 0.459 311 P HA 0.174 nan 4.420 nan 0.000 0.260 311 P C -2.502 174.478 177.300 -0.533 0.000 1.185 311 P CA -0.217 62.449 63.100 -0.723 0.000 0.763 311 P CB -0.293 31.200 31.700 -0.346 0.000 0.776 312 P HA 0.102 nan 4.420 nan 0.000 0.275 312 P C -0.302 176.661 177.300 -0.562 0.000 1.228 312 P CA -0.156 62.626 63.100 -0.530 0.000 0.786 312 P CB 0.781 32.139 31.700 -0.569 0.000 0.927 313 K N 1.984 121.965 120.400 -0.699 0.000 2.258 313 K HA 0.059 4.380 4.320 0.001 0.000 0.264 313 K C 0.992 177.288 176.600 -0.506 0.000 1.007 313 K CA -0.172 55.842 56.287 -0.456 0.000 0.941 313 K CB 0.201 32.568 32.500 -0.221 0.000 0.966 313 K HN 0.366 nan 8.250 nan 0.000 0.480 314 D N 0.709 120.958 120.400 -0.253 0.000 2.190 314 D HA -0.159 4.482 4.640 0.001 0.000 0.200 314 D C 1.681 177.890 176.300 -0.152 0.000 0.992 314 D CA 1.659 55.554 54.000 -0.175 0.000 0.854 314 D CB -0.023 40.724 40.800 -0.088 0.000 0.936 314 D HN 0.592 nan 8.370 nan 0.000 0.462 315 S N 0.005 115.634 115.700 -0.118 0.000 2.399 315 S HA -0.216 4.255 4.470 0.001 0.000 0.231 315 S C 1.824 176.461 174.600 0.062 0.000 1.022 315 S CA 1.212 59.412 58.200 -0.000 0.000 0.983 315 S CB -0.643 62.603 63.200 0.077 0.000 0.803 315 S HN 0.584 nan 8.310 nan 0.000 0.480 316 Y N -0.558 119.747 120.300 0.008 0.000 2.527 316 Y HA 0.558 5.109 4.550 0.001 0.000 0.247 316 Y C 1.522 177.420 175.900 -0.004 0.000 1.138 316 Y CA -0.962 57.147 58.100 0.014 0.000 1.228 316 Y CB -0.049 38.433 38.460 0.038 0.000 1.252 316 Y HN 0.078 nan 8.280 nan 0.000 0.531 317 K N 1.400 121.626 120.400 -0.291 0.000 2.103 317 K HA -0.256 4.064 4.320 0.001 0.000 0.207 317 K C 1.216 177.778 176.600 -0.064 0.000 1.048 317 K CA 2.177 58.333 56.287 -0.218 0.000 0.930 317 K CB -0.255 32.107 32.500 -0.230 0.000 0.716 317 K HN 0.431 nan 8.250 nan 0.000 0.444 318 D N 0.197 120.589 120.400 -0.014 0.000 2.348 318 D HA -0.108 4.532 4.640 0.001 0.000 0.216 318 D C 1.117 177.479 176.300 0.102 0.000 0.970 318 D CA 0.681 54.696 54.000 0.025 0.000 0.889 318 D CB 0.218 41.050 40.800 0.052 0.000 0.912 318 D HN 0.362 nan 8.370 nan 0.000 0.524 319 R N -0.575 119.990 120.500 0.108 0.000 2.577 319 R HA 0.261 4.602 4.340 0.001 0.000 0.344 319 R C -0.623 175.716 176.300 0.066 0.000 1.037 319 R CA -0.357 55.798 56.100 0.092 0.000 1.102 319 R CB 0.305 30.586 30.300 -0.031 0.000 1.313 319 R HN -0.068 nan 8.270 nan 0.000 0.561 320 V N 2.242 122.156 119.914 -0.001 0.000 2.432 320 V HA 0.256 4.377 4.120 0.001 0.000 0.275 320 V C -0.883 175.143 176.094 -0.112 0.000 1.043 320 V CA -0.317 61.985 62.300 0.003 0.000 0.925 320 V CB 0.362 32.214 31.823 0.048 0.000 0.985 320 V HN 0.140 nan 8.190 nan 0.000 0.466 321 Y N 2.537 122.831 120.300 -0.010 0.000 2.364 321 Y HA 0.567 5.118 4.550 0.001 0.000 0.340 321 Y C 0.747 176.667 175.900 0.033 0.000 0.975 321 Y CA -0.766 57.351 58.100 0.028 0.000 1.089 321 Y CB 2.079 40.547 38.460 0.013 0.000 1.192 321 Y HN 0.726 nan 8.280 nan 0.000 0.454 322 T N -1.049 113.622 114.554 0.196 0.000 2.945 322 T HA 0.802 5.152 4.350 0.001 0.000 0.286 322 T C -0.237 174.463 174.700 -0.000 0.000 1.025 322 T CA -0.610 61.602 62.100 0.187 0.000 1.039 322 T CB 2.158 71.224 68.868 0.331 0.000 1.068 322 T HN 0.626 nan 8.240 nan 0.000 0.497 323 T N -1.070 113.467 114.554 -0.028 0.000 2.762 323 T HA 0.637 4.987 4.350 0.001 0.000 0.301 323 T C 0.650 175.351 174.700 0.001 0.000 1.299 323 T CA 0.927 62.882 62.100 -0.242 0.000 1.005 323 T CB 0.826 69.638 68.868 -0.093 0.000 1.377 323 T HN 1.883 nan 8.240 nan 0.000 0.504 324 G N 1.498 110.296 108.800 -0.004 0.000 2.583 324 G HA2 -0.253 3.708 3.960 0.001 0.000 0.292 324 G HA3 -0.253 3.708 3.960 0.001 0.000 0.292 324 G C 0.566 175.515 174.900 0.082 0.000 1.203 324 G CA 0.982 46.091 45.100 0.015 0.000 0.987 324 G HN 1.637 nan 8.290 nan 0.000 0.554 325 I N -0.335 120.183 120.570 -0.087 0.000 3.861 325 I HA 0.539 4.710 4.170 0.001 0.000 0.329 325 I C 0.898 176.983 176.117 -0.054 0.000 1.321 325 I CA -0.668 60.576 61.300 -0.093 0.000 1.126 325 I CB -0.147 37.739 38.000 -0.190 0.000 1.018 325 I HN 0.337 nan 8.210 nan 0.000 0.407 326 V N 1.935 121.871 119.914 0.037 0.000 2.686 326 V HA 0.780 4.901 4.120 0.001 0.000 0.295 326 V C 0.850 177.054 176.094 0.184 0.000 1.055 326 V CA 0.117 62.483 62.300 0.110 0.000 1.050 326 V CB 0.662 32.573 31.823 0.146 0.000 0.984 326 V HN 0.566 nan 8.190 nan 0.000 0.482 327 G N 2.750 111.669 108.800 0.198 0.000 2.732 327 G HA2 0.637 4.598 3.960 0.001 0.000 0.296 327 G HA3 0.637 4.598 3.960 0.001 0.000 0.296 327 G C -1.984 173.121 174.900 0.341 0.000 1.448 327 G CA -0.424 44.791 45.100 0.191 0.000 0.911 327 G HN 0.506 nan 8.290 nan 0.000 0.528 328 F N 1.169 121.205 119.950 0.143 0.000 2.588 328 F HA 0.527 5.054 4.527 0.001 0.000 0.314 328 F C 0.318 176.154 175.800 0.060 0.000 1.134 328 F CA -0.433 57.645 58.000 0.130 0.000 0.961 328 F CB 2.197 41.249 39.000 0.086 0.000 1.239 328 F HN 0.493 nan 8.300 nan 0.000 0.448 329 T N 4.231 118.582 114.554 -0.339 0.000 2.871 329 T HA 0.399 4.750 4.350 0.001 0.000 0.296 329 T C 0.886 175.618 174.700 0.053 0.000 0.998 329 T CA 1.523 63.537 62.100 -0.143 0.000 1.162 329 T CB 0.279 69.008 68.868 -0.232 0.000 0.947 329 T HN 1.233 nan 8.240 nan 0.000 0.536 330 G N 2.115 110.953 108.800 0.065 0.000 2.175 330 G HA2 -0.241 3.719 3.960 0.001 0.000 0.244 330 G HA3 -0.241 3.719 3.960 0.001 0.000 0.244 330 G C 0.337 175.287 174.900 0.083 0.000 0.982 330 G CA -0.198 44.947 45.100 0.075 0.000 0.641 330 G HN 0.824 nan 8.290 nan 0.000 0.527 331 C N 1.764 121.141 119.300 0.128 0.000 2.319 331 C HA 0.588 5.048 4.460 0.001 0.000 0.335 331 C C 0.958 175.970 174.990 0.037 0.000 1.274 331 C CA -1.051 58.007 59.018 0.067 0.000 1.806 331 C CB 0.885 28.708 27.740 0.138 0.000 2.329 331 C HN 0.465 nan 8.230 nan 0.000 0.524 332 K N 1.797 122.143 120.400 -0.090 0.000 2.485 332 K HA 0.111 4.431 4.320 0.001 0.000 0.277 332 K C -0.320 176.334 176.600 0.091 0.000 0.990 332 K CA 0.622 56.872 56.287 -0.062 0.000 0.994 332 K CB 0.204 32.532 32.500 -0.286 0.000 0.906 332 K HN 0.733 nan 8.250 nan 0.000 0.488 333 H N 2.002 121.109 119.070 0.062 0.000 2.589 333 H HA 0.353 4.909 4.556 0.001 0.000 0.351 333 H C -1.052 174.343 175.328 0.111 0.000 1.074 333 H CA -0.636 55.468 56.048 0.095 0.000 1.203 333 H CB 0.731 30.530 29.762 0.061 0.000 1.558 333 H HN 0.406 nan 8.280 nan 0.000 0.522 334 I N 7.920 128.295 120.570 -0.325 0.000 2.307 334 I HA 0.252 4.422 4.170 0.001 0.000 0.289 334 I C -2.159 173.743 176.117 -0.357 0.000 1.021 334 I CA -2.081 59.091 61.300 -0.213 0.000 1.224 334 I CB 1.285 39.227 38.000 -0.097 0.000 1.376 334 I HN 0.459 nan 8.210 nan 0.000 0.470 335 P HA 0.223 nan 4.420 nan 0.000 0.268 335 P C -0.023 177.244 177.300 -0.056 0.000 1.205 335 P CA 0.292 63.389 63.100 -0.006 0.000 0.771 335 P CB 1.016 32.746 31.700 0.050 0.000 0.858 336 G N 2.293 111.097 108.800 0.007 0.000 2.873 336 G HA2 0.105 4.066 3.960 0.001 0.000 0.507 336 G HA3 0.105 4.066 3.960 0.001 0.000 0.507 336 G C -0.228 174.671 174.900 -0.001 0.000 1.440 336 G CA -0.392 44.700 45.100 -0.013 0.000 1.016 336 G HN 0.629 nan 8.290 nan 0.000 0.615 337 E N 0.993 121.197 120.200 0.006 0.000 2.714 337 E HA 0.295 4.646 4.350 0.001 0.000 0.219 337 E C 1.187 177.789 176.600 0.004 0.000 0.979 337 E CA 0.261 56.659 56.400 -0.004 0.000 1.092 337 E CB 0.130 29.822 29.700 -0.013 0.000 1.049 337 E HN 1.052 nan 8.360 nan 0.000 0.487 338 I N -3.789 116.790 120.570 0.016 0.000 4.102 338 I HA 0.607 4.777 4.170 0.001 0.000 0.325 338 I C 1.094 177.243 176.117 0.054 0.000 1.471 338 I CA 0.089 61.409 61.300 0.034 0.000 1.133 338 I CB 1.288 39.303 38.000 0.024 0.000 1.184 338 I HN 0.074 nan 8.210 nan 0.000 0.451 339 G N 0.430 109.261 108.800 0.051 0.000 2.179 339 G HA2 -0.222 3.738 3.960 0.001 0.000 0.260 339 G HA3 -0.222 3.738 3.960 0.001 0.000 0.260 339 G C 0.179 175.113 174.900 0.057 0.000 0.977 339 G CA 0.286 45.427 45.100 0.069 0.000 0.641 339 G HN 0.482 nan 8.290 nan 0.000 0.533 340 E N 0.000 120.224 120.200 0.039 0.000 2.416 340 E HA 0.247 4.598 4.350 0.001 0.000 0.254 340 E C 0.621 177.241 176.600 0.035 0.000 1.241 340 E CA -0.573 55.856 56.400 0.049 0.000 0.969 340 E CB 0.224 29.950 29.700 0.042 0.000 0.999 340 E HN 0.479 nan 8.360 nan 0.000 0.481 341 H N 0.823 119.878 119.070 -0.026 0.000 3.125 341 H HA -0.021 4.536 4.556 0.001 0.000 0.310 341 H C -0.468 174.783 175.328 -0.128 0.000 0.980 341 H CA 1.001 57.014 56.048 -0.058 0.000 1.422 341 H CB 0.193 29.928 29.762 -0.045 0.000 1.432 341 H HN 0.042 nan 8.280 nan 0.000 0.577 342 K N 3.993 123.938 120.400 -0.758 0.000 2.221 342 K HA 0.147 4.468 4.320 0.001 0.000 0.258 342 K C -0.902 175.029 176.600 -1.115 0.000 0.944 342 K CA -1.047 54.748 56.287 -0.820 0.000 0.823 342 K CB 1.408 33.365 32.500 -0.905 0.000 1.113 342 K HN 0.603 nan 8.250 nan 0.000 0.431 343 D N 2.694 122.681 120.400 -0.689 0.000 2.380 343 D HA 0.121 4.762 4.640 0.001 0.000 0.230 343 D C -0.430 175.623 176.300 -0.412 0.000 1.154 343 D CA -0.318 53.442 54.000 -0.400 0.000 0.859 343 D CB 0.192 40.923 40.800 -0.114 0.000 1.045 343 D HN 0.406 nan 8.370 nan 0.000 0.495 344 F N 1.754 121.632 119.950 -0.120 0.000 2.645 344 F HA 0.073 4.600 4.527 0.001 0.000 0.300 344 F C 2.325 178.067 175.800 -0.097 0.000 1.115 344 F CA -0.407 57.515 58.000 -0.130 0.000 1.355 344 F CB 0.412 39.320 39.000 -0.153 0.000 1.026 344 F HN 0.275 nan 8.300 nan 0.000 0.536 345 S N 0.581 116.327 115.700 0.076 0.000 2.370 345 S HA -0.238 4.233 4.470 0.001 0.000 0.226 345 S C 2.426 177.053 174.600 0.046 0.000 1.033 345 S CA 1.393 59.628 58.200 0.058 0.000 1.011 345 S CB -0.232 62.996 63.200 0.047 0.000 0.852 345 S HN 0.480 nan 8.310 nan 0.000 0.457 346 A N 0.940 123.790 122.820 0.049 0.000 1.898 346 A HA 0.017 4.338 4.320 0.001 0.000 0.216 346 A C 2.099 179.704 177.584 0.036 0.000 1.181 346 A CA 1.190 53.270 52.037 0.073 0.000 0.620 346 A CB -0.605 18.473 19.000 0.129 0.000 0.819 346 A HN 0.545 nan 8.150 nan 0.000 0.442 347 I N -0.530 119.957 120.570 -0.138 0.000 2.315 347 I HA -0.193 3.978 4.170 0.001 0.000 0.248 347 I C 2.097 178.118 176.117 -0.159 0.000 1.117 347 I CA 1.188 62.238 61.300 -0.417 0.000 1.404 347 I CB -0.071 37.447 38.000 -0.804 0.000 1.071 347 I HN 0.350 nan 8.210 nan 0.000 0.419 348 I N 0.886 121.414 120.570 -0.069 0.000 2.252 348 I HA -0.261 3.909 4.170 0.001 0.000 0.245 348 I C 2.753 178.881 176.117 0.019 0.000 1.102 348 I CA 1.264 62.549 61.300 -0.026 0.000 1.385 348 I CB -0.597 37.402 38.000 -0.002 0.000 1.064 348 I HN 0.256 nan 8.210 nan 0.000 0.414 349 A N -0.140 122.706 122.820 0.043 0.000 1.902 349 A HA -0.306 4.015 4.320 0.001 0.000 0.217 349 A C 2.223 179.875 177.584 0.113 0.000 1.181 349 A CA 1.975 54.049 52.037 0.062 0.000 0.623 349 A CB -1.206 17.826 19.000 0.054 0.000 0.818 349 A HN 0.550 nan 8.150 nan 0.000 0.443 350 H N -0.689 118.392 119.070 0.018 0.000 2.321 350 H HA -0.062 4.495 4.556 0.001 0.000 0.300 350 H C 2.319 177.660 175.328 0.021 0.000 1.087 350 H CA 1.099 57.175 56.048 0.047 0.000 1.319 350 H CB -0.017 29.814 29.762 0.114 0.000 1.379 350 H HN 0.476 nan 8.280 nan 0.000 0.501 351 A N 1.121 123.995 122.820 0.092 0.000 1.940 351 A HA -0.183 4.137 4.320 0.001 0.000 0.219 351 A C 2.205 179.804 177.584 0.025 0.000 1.176 351 A CA 1.666 53.704 52.037 0.001 0.000 0.631 351 A CB -0.348 18.634 19.000 -0.030 0.000 0.814 351 A HN 0.453 nan 8.150 nan 0.000 0.446 352 K N -0.527 119.898 120.400 0.042 0.000 2.280 352 K HA -0.111 4.210 4.320 0.001 0.000 0.202 352 K C 1.822 178.443 176.600 0.034 0.000 1.047 352 K CA 1.623 57.927 56.287 0.029 0.000 0.942 352 K CB -0.298 32.219 32.500 0.028 0.000 0.739 352 K HN 0.743 nan 8.250 nan 0.000 0.457 353 T N -2.228 112.366 114.554 0.067 0.000 3.129 353 T HA 0.095 4.445 4.350 0.001 0.000 0.251 353 T C 0.849 175.581 174.700 0.054 0.000 1.117 353 T CA -0.342 61.796 62.100 0.063 0.000 1.034 353 T CB -0.362 68.555 68.868 0.083 0.000 0.968 353 T HN -0.006 nan 8.240 nan 0.000 0.526 354 C N 2.578 121.899 119.300 0.035 0.000 2.351 354 C HA 0.662 5.122 4.460 0.001 0.000 0.359 354 C C -2.080 172.873 174.990 -0.061 0.000 1.193 354 C CA -1.604 57.407 59.018 -0.012 0.000 2.270 354 C CB 1.210 28.918 27.740 -0.054 0.000 2.369 354 C HN 0.360 nan 8.230 nan 0.000 0.553 355 P HA 0.304 nan 4.420 nan 0.000 0.272 355 P C -0.539 176.645 177.300 -0.194 0.000 1.230 355 P CA -0.017 63.016 63.100 -0.112 0.000 0.788 355 P CB 0.316 31.954 31.700 -0.104 0.000 0.949 356 A N 2.950 125.665 122.820 -0.176 0.000 2.448 356 A HA 0.328 4.649 4.320 0.001 0.000 0.239 356 A C -2.076 175.284 177.584 -0.373 0.000 1.080 356 A CA -0.814 51.079 52.037 -0.240 0.000 0.779 356 A CB -1.583 17.339 19.000 -0.130 0.000 1.026 356 A HN 0.419 nan 8.150 nan 0.000 0.499 357 P HA 0.160 nan 4.420 nan 0.000 0.269 357 P C -0.301 176.831 177.300 -0.281 0.000 1.209 357 P CA 0.199 62.885 63.100 -0.689 0.000 0.776 357 P CB 0.308 31.392 31.700 -1.027 0.000 0.876 358 T N 2.399 116.854 114.554 -0.164 0.000 2.779 358 T HA 0.075 4.426 4.350 0.001 0.000 0.296 358 T C 0.245 175.008 174.700 0.106 0.000 0.938 358 T CA -0.132 61.958 62.100 -0.017 0.000 1.119 358 T CB -0.139 68.732 68.868 0.004 0.000 0.891 358 T HN 0.393 nan 8.240 nan 0.000 0.526 359 E N 2.763 123.004 120.200 0.069 0.000 2.324 359 E HA 0.141 4.492 4.350 0.001 0.000 0.271 359 E C 0.955 177.575 176.600 0.032 0.000 1.028 359 E CA -0.150 56.302 56.400 0.087 0.000 0.890 359 E CB 0.333 30.063 29.700 0.050 0.000 1.004 359 E HN 0.728 nan 8.360 nan 0.000 0.431 360 I N 0.927 121.478 120.570 -0.030 0.000 4.323 360 I HA 0.291 4.462 4.170 0.001 0.000 0.328 360 I C 0.077 176.129 176.117 -0.109 0.000 1.310 360 I CA -0.350 60.889 61.300 -0.102 0.000 1.186 360 I CB 0.197 38.078 38.000 -0.198 0.000 1.130 360 I HN 0.355 nan 8.210 nan 0.000 0.411 361 E N 1.620 121.762 120.200 -0.096 0.000 2.445 361 E HA 0.636 4.987 4.350 0.001 0.000 0.279 361 E C -1.165 175.419 176.600 -0.027 0.000 1.018 361 E CA -0.873 55.488 56.400 -0.065 0.000 0.816 361 E CB 1.843 31.491 29.700 -0.087 0.000 1.356 361 E HN 0.169 nan 8.360 nan 0.000 0.462 362 S N -0.766 114.926 115.700 -0.014 0.000 2.618 362 S HA 0.928 5.399 4.470 0.001 0.000 0.277 362 S C 0.356 174.958 174.600 0.002 0.000 1.138 362 S CA -0.034 58.169 58.200 0.003 0.000 0.844 362 S CB 1.792 64.998 63.200 0.009 0.000 1.127 362 S HN 1.563 nan 8.310 nan 0.000 0.474 363 G N 0.675 109.479 108.800 0.008 0.000 2.341 363 G HA2 0.274 4.234 3.960 0.001 0.000 0.196 363 G HA3 0.274 4.234 3.960 0.001 0.000 0.196 363 G C -1.191 173.712 174.900 0.005 0.000 1.231 363 G CA -0.042 45.062 45.100 0.007 0.000 1.155 363 G HN 1.524 nan 8.290 nan 0.000 0.529 364 E N -1.255 118.949 120.200 0.006 0.000 2.413 364 E HA 0.730 5.081 4.350 0.001 0.000 0.277 364 E C -1.326 175.282 176.600 0.014 0.000 0.958 364 E CA -1.165 55.237 56.400 0.003 0.000 0.779 364 E CB 2.313 32.017 29.700 0.006 0.000 1.278 364 E HN 0.668 nan 8.360 nan 0.000 0.456 365 I N 2.071 122.650 120.570 0.016 0.000 2.433 365 I HA 0.413 4.584 4.170 0.001 0.000 0.292 365 I C -0.396 175.762 176.117 0.067 0.000 1.001 365 I CA -1.054 60.270 61.300 0.041 0.000 1.119 365 I CB 1.834 39.859 38.000 0.041 0.000 1.289 365 I HN 0.547 nan 8.210 nan 0.000 0.438 366 I N 4.919 125.535 120.570 0.078 0.000 2.437 366 I HA 0.776 4.946 4.170 0.001 0.000 0.298 366 I C 0.191 176.355 176.117 0.078 0.000 0.984 366 I CA 0.278 61.626 61.300 0.080 0.000 1.214 366 I CB 1.301 39.364 38.000 0.104 0.000 1.365 366 I HN 0.731 nan 8.210 nan 0.000 0.469 367 G N 2.927 111.648 108.800 -0.132 0.000 2.561 367 G HA2 0.516 4.476 3.960 0.001 0.000 0.310 367 G HA3 0.516 4.476 3.960 0.001 0.000 0.310 367 G C -0.106 174.083 174.900 -1.185 0.000 1.292 367 G CA -0.165 44.641 45.100 -0.490 0.000 0.811 367 G HN 1.160 nan 8.290 nan 0.000 0.482 368 G N -1.698 106.228 108.800 -1.457 0.000 2.135 368 G HA2 -0.123 3.837 3.960 0.001 0.000 0.183 368 G HA3 -0.123 3.837 3.960 0.001 0.000 0.183 368 G C 0.088 174.629 174.900 -0.599 0.000 1.004 368 G CA 0.194 44.693 45.100 -1.001 0.000 0.677 368 G HN 0.877 nan 8.290 nan 0.000 0.512 369 F N 2.059 121.863 119.950 -0.243 0.000 2.752 369 F HA 0.641 5.169 4.527 0.001 0.000 0.332 369 F C 1.384 177.144 175.800 -0.066 0.000 1.188 369 F CA 0.117 58.046 58.000 -0.119 0.000 1.296 369 F CB 0.082 39.035 39.000 -0.079 0.000 1.526 369 F HN 0.404 nan 8.300 nan 0.000 0.576 370 A N -0.099 122.725 122.820 0.006 0.000 2.275 370 A HA 0.249 4.570 4.320 0.001 0.000 0.282 370 A C 1.439 179.014 177.584 -0.016 0.000 1.275 370 A CA 0.032 52.074 52.037 0.009 0.000 0.842 370 A CB 0.047 19.014 19.000 -0.055 0.000 1.280 370 A HN 0.700 nan 8.150 nan 0.000 0.508 371 H N -0.786 118.313 119.070 0.049 0.000 2.357 371 H HA -0.113 4.443 4.556 0.001 0.000 0.301 371 H C 1.617 176.919 175.328 -0.045 0.000 1.082 371 H CA 1.729 57.777 56.048 0.000 0.000 1.342 371 H CB -0.310 29.445 29.762 -0.012 0.000 1.389 371 H HN 0.662 nan 8.280 nan 0.000 0.511 372 N N 0.145 118.689 118.700 -0.260 0.000 2.120 372 N HA -0.243 4.498 4.740 0.001 0.000 0.188 372 N C 2.003 177.428 175.510 -0.142 0.000 1.024 372 N CA 1.532 54.431 53.050 -0.251 0.000 0.852 372 N CB -0.013 38.060 38.487 -0.690 0.000 1.003 372 N HN 0.487 nan 8.380 nan 0.000 0.424 373 Q N 0.768 120.492 119.800 -0.127 0.000 2.119 373 Q HA -0.009 4.331 4.340 0.001 0.000 0.201 373 Q C 1.972 177.969 176.000 -0.004 0.000 0.972 373 Q CA 1.252 56.998 55.803 -0.095 0.000 0.847 373 Q CB -0.212 28.421 28.738 -0.176 0.000 0.903 373 Q HN 0.178 nan 8.270 nan 0.000 0.433 374 V N 0.176 120.120 119.914 0.049 0.000 2.427 374 V HA -0.186 3.934 4.120 0.001 0.000 0.248 374 V C 2.018 178.142 176.094 0.051 0.000 1.051 374 V CA 1.200 63.561 62.300 0.101 0.000 1.048 374 V CB -0.451 31.432 31.823 0.101 0.000 0.666 374 V HN 0.291 nan 8.190 nan 0.000 0.456 375 L N 0.473 121.711 121.223 0.025 0.000 2.141 375 L HA -0.035 4.305 4.340 0.001 0.000 0.209 375 L C 2.518 179.388 176.870 -0.000 0.000 1.094 375 L CA 1.979 56.824 54.840 0.009 0.000 0.763 375 L CB -1.037 41.026 42.059 0.006 0.000 0.908 375 L HN 0.288 nan 8.230 nan 0.000 0.437 376 A N -1.142 121.672 122.820 -0.009 0.000 2.067 376 A HA -0.038 4.282 4.320 0.001 0.000 0.219 376 A C 1.941 179.531 177.584 0.010 0.000 1.158 376 A CA 1.044 53.074 52.037 -0.012 0.000 0.661 376 A CB -0.514 18.468 19.000 -0.030 0.000 0.801 376 A HN 0.393 nan 8.150 nan 0.000 0.452 377 L N -0.965 120.278 121.223 0.033 0.000 2.741 377 L HA 0.207 4.548 4.340 0.001 0.000 0.237 377 L C 2.327 179.229 176.870 0.053 0.000 1.178 377 L CA 0.260 55.133 54.840 0.056 0.000 0.973 377 L CB -0.012 42.110 42.059 0.106 0.000 1.255 377 L HN 0.353 nan 8.230 nan 0.000 0.498 378 A N 1.105 123.944 122.820 0.033 0.000 1.940 378 A HA -0.251 4.069 4.320 0.001 0.000 0.219 378 A C 2.078 179.679 177.584 0.028 0.000 1.176 378 A CA 2.051 54.105 52.037 0.028 0.000 0.631 378 A CB -0.355 18.647 19.000 0.003 0.000 0.814 378 A HN 0.609 nan 8.150 nan 0.000 0.446 379 D N -0.115 120.297 120.400 0.019 0.000 2.117 379 D HA -0.203 4.438 4.640 0.001 0.000 0.197 379 D C 1.453 177.773 176.300 0.034 0.000 0.987 379 D CA 1.413 55.422 54.000 0.015 0.000 0.829 379 D CB -0.414 40.391 40.800 0.008 0.000 0.961 379 D HN 0.268 nan 8.370 nan 0.000 0.460 380 K N 0.610 121.037 120.400 0.045 0.000 2.057 380 K HA -0.003 4.317 4.320 0.001 0.000 0.206 380 K C 2.517 179.162 176.600 0.076 0.000 1.050 380 K CA 0.441 56.761 56.287 0.055 0.000 0.935 380 K CB -0.695 31.840 32.500 0.058 0.000 0.715 380 K HN 0.188 nan 8.250 nan 0.000 0.439 381 V N 1.808 121.780 119.914 0.097 0.000 2.307 381 V HA -0.196 3.924 4.120 0.001 0.000 0.245 381 V C 2.394 178.599 176.094 0.185 0.000 1.045 381 V CA 1.434 63.825 62.300 0.152 0.000 1.024 381 V CB -0.392 31.526 31.823 0.159 0.000 0.651 381 V HN 0.159 nan 8.190 nan 0.000 0.449 382 I N 0.041 120.699 120.570 0.146 0.000 2.226 382 I HA -0.226 3.945 4.170 0.001 0.000 0.245 382 I C 2.297 178.505 176.117 0.150 0.000 1.100 382 I CA 1.535 62.934 61.300 0.164 0.000 1.374 382 I CB -0.499 37.508 38.000 0.013 0.000 1.057 382 I HN 0.289 nan 8.210 nan 0.000 0.413 383 D N 1.028 121.481 120.400 0.088 0.000 2.123 383 D HA -0.178 4.462 4.640 0.001 0.000 0.196 383 D C 2.242 178.588 176.300 0.078 0.000 0.992 383 D CA 1.670 55.712 54.000 0.070 0.000 0.833 383 D CB -0.123 40.703 40.800 0.044 0.000 0.954 383 D HN 0.366 nan 8.370 nan 0.000 0.455 384 A N 0.171 123.039 122.820 0.080 0.000 1.930 384 A HA -0.093 4.228 4.320 0.001 0.000 0.217 384 A C 2.498 180.112 177.584 0.050 0.000 1.175 384 A CA 0.995 53.062 52.037 0.050 0.000 0.627 384 A CB -0.513 18.508 19.000 0.036 0.000 0.815 384 A HN 0.153 nan 8.150 nan 0.000 0.443 385 V N 0.069 120.055 119.914 0.120 0.000 2.358 385 V HA -0.229 3.891 4.120 0.001 0.000 0.246 385 V C 2.390 178.555 176.094 0.118 0.000 1.047 385 V CA 2.251 64.619 62.300 0.113 0.000 1.035 385 V CB -0.609 31.358 31.823 0.240 0.000 0.658 385 V HN 0.527 nan 8.190 nan 0.000 0.452 386 K N 0.834 121.347 120.400 0.187 0.000 2.148 386 K HA -0.118 4.203 4.320 0.001 0.000 0.204 386 K C 2.274 178.923 176.600 0.081 0.000 1.050 386 K CA 1.647 58.032 56.287 0.163 0.000 0.942 386 K CB -0.263 32.331 32.500 0.156 0.000 0.724 386 K HN 0.617 nan 8.250 nan 0.000 0.446 387 S N -0.862 114.872 115.700 0.056 0.000 2.527 387 S HA 0.074 4.545 4.470 0.001 0.000 0.222 387 S C 1.495 176.101 174.600 0.009 0.000 0.985 387 S CA 0.583 58.800 58.200 0.028 0.000 0.921 387 S CB 0.321 63.534 63.200 0.021 0.000 0.772 387 S HN 0.436 nan 8.310 nan 0.000 0.529 388 G N 0.635 109.436 108.800 0.001 0.000 2.175 388 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 388 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 388 G C 1.047 175.920 174.900 -0.045 0.000 0.982 388 G CA 0.256 45.341 45.100 -0.025 0.000 0.641 388 G HN 1.192 nan 8.290 nan 0.000 0.527 389 A N -0.442 122.355 122.820 -0.037 0.000 1.940 389 A HA 0.350 4.671 4.320 0.001 0.000 0.219 389 A C 1.248 178.777 177.584 -0.092 0.000 1.176 389 A CA 1.528 53.534 52.037 -0.051 0.000 0.631 389 A CB -0.111 18.870 19.000 -0.032 0.000 0.814 389 A HN 0.908 nan 8.150 nan 0.000 0.446 390 I N -0.391 120.107 120.570 -0.121 0.000 2.354 390 I HA 0.209 4.380 4.170 0.001 0.000 0.286 390 I C 0.544 176.522 176.117 -0.231 0.000 1.007 390 I CA -0.567 60.592 61.300 -0.236 0.000 1.167 390 I CB 1.814 39.594 38.000 -0.367 0.000 1.320 390 I HN 0.012 nan 8.210 nan 0.000 0.458 391 K N 4.702 124.981 120.400 -0.202 0.000 2.284 391 K HA 0.264 4.584 4.320 0.001 0.000 0.198 391 K C 0.118 176.626 176.600 -0.153 0.000 1.048 391 K CA 0.728 56.931 56.287 -0.140 0.000 0.987 391 K CB 0.425 32.879 32.500 -0.077 0.000 0.800 391 K HN 0.506 nan 8.250 nan 0.000 0.486 392 K N 0.069 120.334 120.400 -0.225 0.000 2.546 392 K HA 0.339 4.659 4.320 0.001 0.000 0.264 392 K C -1.160 175.227 176.600 -0.354 0.000 0.937 392 K CA -0.606 55.581 56.287 -0.167 0.000 0.833 392 K CB 1.745 34.290 32.500 0.075 0.000 1.378 392 K HN -0.227 nan 8.250 nan 0.000 0.432 393 F N 0.772 120.695 119.950 -0.045 0.000 2.422 393 F HA 0.415 4.943 4.527 0.001 0.000 0.333 393 F C 0.164 175.914 175.800 -0.084 0.000 1.095 393 F CA -0.929 57.033 58.000 -0.063 0.000 1.038 393 F CB 1.649 40.591 39.000 -0.097 0.000 1.156 393 F HN -0.012 nan 8.300 nan 0.000 0.483 394 V N 3.732 123.730 119.914 0.140 0.000 2.376 394 V HA 0.260 4.381 4.120 0.001 0.000 0.287 394 V C -0.457 175.666 176.094 0.049 0.000 1.015 394 V CA -0.911 61.444 62.300 0.091 0.000 0.834 394 V CB 1.323 33.300 31.823 0.255 0.000 1.001 394 V HN 0.499 nan 8.190 nan 0.000 0.428 395 V N 6.895 126.773 119.914 -0.061 0.000 2.415 395 V HA 0.221 4.342 4.120 0.001 0.000 0.267 395 V C 0.769 176.923 176.094 0.100 0.000 1.042 395 V CA 0.451 62.755 62.300 0.007 0.000 1.000 395 V CB 0.782 32.584 31.823 -0.034 0.000 1.015 395 V HN 0.899 nan 8.190 nan 0.000 0.478 396 M N 4.068 123.743 119.600 0.125 0.000 2.685 396 M HA 0.351 4.832 4.480 0.001 0.000 0.355 396 M C 0.808 177.255 176.300 0.244 0.000 1.197 396 M CA -0.171 55.229 55.300 0.166 0.000 0.947 396 M CB 0.756 33.376 32.600 0.033 0.000 1.346 396 M HN 0.708 nan 8.290 nan 0.000 0.516 397 A N 0.621 123.570 122.820 0.215 0.000 2.281 397 A HA 0.757 5.077 4.320 0.001 0.000 0.271 397 A C 0.977 178.680 177.584 0.199 0.000 1.196 397 A CA 0.779 52.946 52.037 0.216 0.000 0.807 397 A CB -0.324 18.797 19.000 0.202 0.000 1.138 397 A HN 0.634 nan 8.150 nan 0.000 0.506 398 G N -2.780 106.149 108.800 0.215 0.000 2.416 398 G HA2 0.145 4.105 3.960 0.001 0.000 0.203 398 G HA3 0.145 4.105 3.960 0.001 0.000 0.203 398 G C -0.468 174.579 174.900 0.245 0.000 1.227 398 G CA -0.377 44.863 45.100 0.233 0.000 1.041 398 G HN 1.716 nan 8.290 nan 0.000 0.546 399 C N 0.060 119.517 119.300 0.263 0.000 2.563 399 C HA 0.759 5.220 4.460 0.001 0.000 0.314 399 C C 0.225 175.375 174.990 0.267 0.000 1.199 399 C CA -0.552 58.651 59.018 0.308 0.000 1.564 399 C CB 1.361 29.324 27.740 0.372 0.000 2.173 399 C HN 0.887 nan 8.230 nan 0.000 0.485 400 D N -0.034 120.557 120.400 0.319 0.000 2.433 400 D HA 0.702 5.343 4.640 0.001 0.000 0.255 400 D C 0.338 176.750 176.300 0.188 0.000 1.226 400 D CA 0.619 54.752 54.000 0.221 0.000 1.015 400 D CB 1.436 42.400 40.800 0.274 0.000 1.091 400 D HN 0.915 nan 8.370 nan 0.000 0.527 401 G N -0.724 107.944 108.800 -0.221 0.000 2.548 401 G HA2 0.209 4.169 3.960 0.001 0.000 0.301 401 G HA3 0.209 4.169 3.960 0.001 0.000 0.301 401 G C 0.202 174.275 174.900 -1.377 0.000 1.349 401 G CA -0.569 44.169 45.100 -0.603 0.000 0.792 401 G HN 0.374 nan 8.290 nan 0.000 0.481 402 R N -0.202 119.617 120.500 -1.134 0.000 2.115 402 R HA 0.183 4.524 4.340 0.001 0.000 0.226 402 R C 1.587 177.392 176.300 -0.825 0.000 1.100 402 R CA 0.873 56.247 56.100 -1.210 0.000 0.980 402 R CB -0.260 29.723 30.300 -0.529 0.000 0.875 402 R HN 0.592 nan 8.270 nan 0.000 0.445 403 A N 2.731 125.262 122.820 -0.481 0.000 2.566 403 A HA -0.075 4.245 4.320 0.001 0.000 0.245 403 A C 1.170 178.608 177.584 -0.243 0.000 1.056 403 A CA 0.198 52.076 52.037 -0.265 0.000 0.757 403 A CB 0.194 19.106 19.000 -0.147 0.000 0.979 403 A HN 0.408 nan 8.150 nan 0.000 0.508 404 K N 2.293 122.593 120.400 -0.167 0.000 2.280 404 K HA -0.143 4.177 4.320 0.001 0.000 0.202 404 K C 1.572 178.148 176.600 -0.040 0.000 1.047 404 K CA 1.670 57.895 56.287 -0.103 0.000 0.942 404 K CB -0.357 32.106 32.500 -0.062 0.000 0.739 404 K HN 0.737 nan 8.250 nan 0.000 0.457 405 S N 1.493 117.173 115.700 -0.033 0.000 2.440 405 S HA -0.113 4.358 4.470 0.001 0.000 0.238 405 S C 1.795 176.429 174.600 0.056 0.000 1.010 405 S CA 0.648 58.851 58.200 0.004 0.000 0.972 405 S CB -0.328 62.863 63.200 -0.015 0.000 0.774 405 S HN 0.400 nan 8.310 nan 0.000 0.501 406 R N 1.672 122.215 120.500 0.072 0.000 2.316 406 R HA 0.039 4.380 4.340 0.001 0.000 0.202 406 R C 2.461 178.919 176.300 0.263 0.000 1.029 406 R CA 0.852 57.096 56.100 0.240 0.000 1.018 406 R CB -0.488 29.920 30.300 0.180 0.000 0.888 406 R HN 0.750 nan 8.270 nan 0.000 0.471 407 S N 0.248 116.038 115.700 0.150 0.000 2.420 407 S HA -0.297 4.173 4.470 0.001 0.000 0.237 407 S C 1.780 176.472 174.600 0.153 0.000 1.023 407 S CA 1.113 59.399 58.200 0.143 0.000 0.991 407 S CB -0.585 62.667 63.200 0.086 0.000 0.792 407 S HN 0.549 nan 8.310 nan 0.000 0.488 408 Y N 1.763 122.049 120.300 -0.023 0.000 2.096 408 Y HA -0.344 4.206 4.550 0.001 0.000 0.278 408 Y C 1.986 177.829 175.900 -0.094 0.000 1.192 408 Y CA 2.037 60.059 58.100 -0.130 0.000 1.143 408 Y CB -0.739 37.520 38.460 -0.334 0.000 0.963 408 Y HN 0.302 nan 8.280 nan 0.000 0.505 409 Y N -0.454 120.039 120.300 0.322 0.000 2.242 409 Y HA -0.200 4.350 4.550 0.001 0.000 0.291 409 Y C 2.634 178.697 175.900 0.271 0.000 1.137 409 Y CA 1.653 59.931 58.100 0.295 0.000 1.181 409 Y CB -0.757 37.954 38.460 0.418 0.000 0.989 409 Y HN 0.076 nan 8.280 nan 0.000 0.527 410 T N -0.400 114.367 114.554 0.355 0.000 2.708 410 T HA -0.169 4.182 4.350 0.001 0.000 0.266 410 T C 1.239 176.018 174.700 0.132 0.000 1.037 410 T CA 1.704 63.960 62.100 0.261 0.000 1.146 410 T CB -0.358 68.628 68.868 0.196 0.000 0.865 410 T HN 0.283 nan 8.240 nan 0.000 0.435 411 D N 0.339 120.769 120.400 0.050 0.000 2.144 411 D HA 0.000 4.641 4.640 0.001 0.000 0.200 411 D C 1.684 177.928 176.300 -0.093 0.000 0.978 411 D CA 0.543 54.522 54.000 -0.034 0.000 0.833 411 D CB -0.452 40.311 40.800 -0.062 0.000 0.961 411 D HN 0.324 nan 8.370 nan 0.000 0.470 412 F N 1.746 121.506 119.950 -0.316 0.000 2.102 412 F HA -0.187 4.340 4.527 0.001 0.000 0.298 412 F C 2.251 177.945 175.800 -0.176 0.000 1.105 412 F CA 1.689 59.482 58.000 -0.345 0.000 1.239 412 F CB -0.148 38.527 39.000 -0.543 0.000 0.991 412 F HN -0.057 nan 8.300 nan 0.000 0.474 413 A N 0.037 122.924 122.820 0.112 0.000 1.908 413 A HA -0.229 4.091 4.320 0.001 0.000 0.218 413 A C 2.102 179.639 177.584 -0.078 0.000 1.181 413 A CA 1.996 54.039 52.037 0.011 0.000 0.627 413 A CB -0.913 18.124 19.000 0.062 0.000 0.818 413 A HN 0.574 nan 8.150 nan 0.000 0.445 414 E N -1.048 119.120 120.200 -0.055 0.000 2.208 414 E HA -0.069 4.282 4.350 0.001 0.000 0.193 414 E C 1.860 178.373 176.600 -0.145 0.000 0.988 414 E CA 0.617 56.974 56.400 -0.073 0.000 0.828 414 E CB -0.204 29.474 29.700 -0.037 0.000 0.763 414 E HN 0.626 nan 8.360 nan 0.000 0.478 415 G N 0.670 109.335 108.800 -0.225 0.000 2.880 415 G HA2 0.057 4.017 3.960 0.001 0.000 0.209 415 G HA3 0.057 4.017 3.960 0.001 0.000 0.209 415 G C 0.676 175.340 174.900 -0.393 0.000 1.157 415 G CA -0.303 44.621 45.100 -0.294 0.000 0.779 415 G HN 0.002 nan 8.290 nan 0.000 0.539 416 L N 1.401 122.370 121.223 -0.424 0.000 2.483 416 L HA 0.191 4.532 4.340 0.001 0.000 0.276 416 L C -1.723 174.951 176.870 -0.326 0.000 1.213 416 L CA -1.540 53.027 54.840 -0.456 0.000 0.843 416 L CB 0.598 42.458 42.059 -0.333 0.000 1.107 416 L HN -0.020 nan 8.230 nan 0.000 0.487 417 P HA 0.009 nan 4.420 nan 0.000 0.268 417 P C -0.080 177.115 177.300 -0.176 0.000 1.208 417 P CA -0.076 62.880 63.100 -0.241 0.000 0.777 417 P CB 0.466 32.020 31.700 -0.244 0.000 0.875 418 K N 1.049 121.365 120.400 -0.139 0.000 2.362 418 K HA -0.117 4.204 4.320 0.001 0.000 0.200 418 K C 0.540 177.076 176.600 -0.107 0.000 1.046 418 K CA 1.298 57.518 56.287 -0.110 0.000 0.952 418 K CB -0.270 32.177 32.500 -0.089 0.000 0.753 418 K HN 0.597 nan 8.250 nan 0.000 0.466 419 D N 0.471 120.801 120.400 -0.116 0.000 2.561 419 D HA -0.034 4.607 4.640 0.001 0.000 0.232 419 D C -0.070 176.140 176.300 -0.150 0.000 1.198 419 D CA -0.196 53.732 54.000 -0.120 0.000 0.826 419 D CB -0.146 40.592 40.800 -0.103 0.000 0.992 419 D HN -0.024 nan 8.370 nan 0.000 0.490 420 T N -3.067 111.400 114.554 -0.146 0.000 2.908 420 T HA 0.679 5.030 4.350 0.001 0.000 0.290 420 T C -0.404 174.206 174.700 -0.151 0.000 1.034 420 T CA -0.873 61.135 62.100 -0.153 0.000 1.010 420 T CB 2.111 70.939 68.868 -0.066 0.000 1.068 420 T HN -0.116 nan 8.240 nan 0.000 0.481 421 V N 2.516 122.323 119.914 -0.178 0.000 2.540 421 V HA 0.463 4.584 4.120 0.001 0.000 0.302 421 V C -0.165 175.942 176.094 0.022 0.000 1.035 421 V CA -1.003 61.244 62.300 -0.090 0.000 0.873 421 V CB 1.643 33.410 31.823 -0.093 0.000 0.992 421 V HN 0.886 nan 8.190 nan 0.000 0.428 422 I N 5.396 125.971 120.570 0.010 0.000 2.395 422 I HA 0.334 4.505 4.170 0.001 0.000 0.289 422 I C -0.416 175.734 176.117 0.056 0.000 1.023 422 I CA -0.141 61.170 61.300 0.018 0.000 1.350 422 I CB 0.940 38.886 38.000 -0.091 0.000 1.409 422 I HN 0.336 nan 8.210 nan 0.000 0.507 423 L N 6.139 127.412 121.223 0.083 0.000 2.282 423 L HA 0.549 4.890 4.340 0.001 0.000 0.288 423 L C 0.053 176.994 176.870 0.119 0.000 1.033 423 L CA -0.172 54.716 54.840 0.079 0.000 0.807 423 L CB 1.611 43.698 42.059 0.046 0.000 1.209 423 L HN 0.566 nan 8.230 nan 0.000 0.423 424 T N 1.997 116.644 114.554 0.155 0.000 2.865 424 T HA 0.909 5.260 4.350 0.001 0.000 0.294 424 T C -1.603 173.212 174.700 0.191 0.000 1.119 424 T CA -0.336 61.892 62.100 0.214 0.000 1.007 424 T CB 2.052 71.123 68.868 0.338 0.000 1.225 424 T HN 0.790 nan 8.240 nan 0.000 0.515 425 A N 0.656 123.593 122.820 0.197 0.000 2.590 425 A HA 0.755 5.076 4.320 0.001 0.000 0.296 425 A C 0.125 177.829 177.584 0.200 0.000 1.050 425 A CA 0.189 52.342 52.037 0.195 0.000 0.697 425 A CB 0.576 19.694 19.000 0.196 0.000 1.277 425 A HN 2.268 nan 8.150 nan 0.000 0.411 426 G N -1.002 107.922 108.800 0.206 0.000 2.781 426 G HA2 0.126 4.087 3.960 0.001 0.000 0.683 426 G HA3 0.126 4.087 3.960 0.001 0.000 0.683 426 G C 1.006 176.026 174.900 0.200 0.000 1.390 426 G CA 0.014 45.258 45.100 0.239 0.000 0.850 426 G HN 2.566 nan 8.290 nan 0.000 0.557 427 C N -0.256 119.209 119.300 0.276 0.000 2.491 427 C HA 0.525 4.986 4.460 0.001 0.000 0.277 427 C C 3.075 178.231 174.990 0.277 0.000 1.455 427 C CA 1.006 60.235 59.018 0.351 0.000 1.758 427 C CB -1.583 26.434 27.740 0.462 0.000 1.745 427 C HN 2.179 nan 8.230 nan 0.000 0.558 428 A N 3.027 125.957 122.820 0.183 0.000 2.042 428 A HA -0.248 4.072 4.320 0.001 0.000 0.222 428 A C 2.347 179.850 177.584 -0.136 0.000 1.167 428 A CA 2.220 54.301 52.037 0.072 0.000 0.649 428 A CB -0.723 18.325 19.000 0.081 0.000 0.809 428 A HN 0.903 nan 8.150 nan 0.000 0.457 429 K N -1.558 118.720 120.400 -0.203 0.000 2.218 429 K HA -0.222 4.098 4.320 0.001 0.000 0.205 429 K C 1.472 177.619 176.600 -0.756 0.000 1.046 429 K CA 1.921 57.863 56.287 -0.575 0.000 0.933 429 K CB -0.641 31.649 32.500 -0.349 0.000 0.728 429 K HN 0.533 nan 8.250 nan 0.000 0.454 430 Y N 1.032 121.149 120.300 -0.306 0.000 2.571 430 Y HA 0.069 4.620 4.550 0.001 0.000 0.294 430 Y C 2.119 177.898 175.900 -0.201 0.000 1.141 430 Y CA 0.208 58.178 58.100 -0.216 0.000 1.308 430 Y CB 0.149 38.523 38.460 -0.143 0.000 1.002 430 Y HN 0.002 nan 8.280 nan 0.000 0.551 431 R N -0.235 120.170 120.500 -0.158 0.000 2.280 431 R HA -0.086 4.254 4.340 0.001 0.000 0.207 431 R C 0.059 176.390 176.300 0.051 0.000 1.043 431 R CA 0.995 57.104 56.100 0.016 0.000 1.006 431 R CB -0.302 30.124 30.300 0.209 0.000 0.885 431 R HN 0.644 nan 8.270 nan 0.000 0.467 432 Y N -2.433 117.943 120.300 0.126 0.000 2.957 432 Y HA 0.265 4.815 4.550 0.001 0.000 0.274 432 Y C 0.470 176.404 175.900 0.056 0.000 1.065 432 Y CA -1.161 56.997 58.100 0.097 0.000 1.273 432 Y CB -0.861 37.672 38.460 0.122 0.000 1.358 432 Y HN -0.128 nan 8.280 nan 0.000 0.585 433 N N 1.269 119.937 118.700 -0.054 0.000 2.336 433 N HA 0.063 4.804 4.740 0.001 0.000 0.189 433 N C 0.128 175.651 175.510 0.022 0.000 1.113 433 N CA 0.020 53.068 53.050 -0.003 0.000 0.858 433 N CB 0.069 38.471 38.487 -0.141 0.000 0.970 433 N HN 0.469 nan 8.380 nan 0.000 0.471 434 K N 0.426 120.850 120.400 0.040 0.000 2.792 434 K HA 0.342 4.662 4.320 0.001 0.000 0.207 434 K C -0.292 176.336 176.600 0.046 0.000 1.103 434 K CA -0.196 56.114 56.287 0.039 0.000 1.048 434 K CB 0.805 33.324 32.500 0.031 0.000 0.777 434 K HN 0.068 nan 8.250 nan 0.000 0.468 435 L N 0.048 121.310 121.223 0.065 0.000 2.544 435 L HA 0.340 4.681 4.340 0.001 0.000 0.256 435 L C 0.507 177.402 176.870 0.042 0.000 1.097 435 L CA -0.834 54.042 54.840 0.060 0.000 0.812 435 L CB 0.603 42.714 42.059 0.088 0.000 1.440 435 L HN 0.166 nan 8.230 nan 0.000 0.496 436 N N 0.412 119.129 118.700 0.028 0.000 2.918 436 N HA 0.251 4.991 4.740 0.001 0.000 0.270 436 N C 0.121 175.635 175.510 0.006 0.000 1.536 436 N CA -0.124 52.935 53.050 0.016 0.000 0.877 436 N CB 0.566 39.058 38.487 0.008 0.000 1.190 436 N HN 0.573 nan 8.380 nan 0.000 0.492 437 L N 0.946 122.175 121.223 0.010 0.000 2.477 437 L HA 0.306 4.647 4.340 0.001 0.000 0.220 437 L C 1.458 178.319 176.870 -0.016 0.000 1.106 437 L CA 0.532 55.369 54.840 -0.006 0.000 0.851 437 L CB -0.439 41.620 42.059 0.000 0.000 0.994 437 L HN 0.578 nan 8.230 nan 0.000 0.462 438 G N 1.611 110.408 108.800 -0.006 0.000 2.553 438 G HA2 -0.283 3.678 3.960 0.001 0.000 0.242 438 G HA3 -0.283 3.678 3.960 0.001 0.000 0.242 438 G C -0.818 174.073 174.900 -0.015 0.000 1.277 438 G CA 0.091 45.185 45.100 -0.010 0.000 0.910 438 G HN 0.538 nan 8.290 nan 0.000 0.576 439 D N -1.765 118.623 120.400 -0.019 0.000 2.570 439 D HA 0.657 5.298 4.640 0.001 0.000 0.244 439 D C -0.492 175.789 176.300 -0.031 0.000 1.178 439 D CA -0.984 53.002 54.000 -0.024 0.000 0.881 439 D CB 1.514 42.309 40.800 -0.007 0.000 1.453 439 D HN 0.684 nan 8.370 nan 0.000 0.447 440 I N 0.963 121.512 120.570 -0.036 0.000 2.405 440 I HA 0.478 4.649 4.170 0.001 0.000 0.280 440 I C 0.914 177.020 176.117 -0.019 0.000 1.027 440 I CA -0.719 60.559 61.300 -0.036 0.000 1.161 440 I CB 1.405 39.371 38.000 -0.057 0.000 1.300 440 I HN 0.892 nan 8.210 nan 0.000 0.463 441 G N 4.339 113.132 108.800 -0.011 0.000 2.341 441 G HA2 -0.161 3.800 3.960 0.001 0.000 0.292 441 G HA3 -0.161 3.800 3.960 0.001 0.000 0.292 441 G C 1.010 175.916 174.900 0.011 0.000 1.021 441 G CA 0.687 45.788 45.100 0.000 0.000 0.905 441 G HN 1.368 nan 8.290 nan 0.000 0.508 442 G N -1.552 107.255 108.800 0.011 0.000 2.241 442 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 442 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 442 G C 0.463 175.384 174.900 0.036 0.000 0.998 442 G CA 0.232 45.348 45.100 0.027 0.000 0.621 442 G HN 1.317 nan 8.290 nan 0.000 0.519 443 I N 3.351 123.929 120.570 0.013 0.000 2.379 443 I HA 0.276 4.446 4.170 0.001 0.000 0.290 443 I C -1.876 174.203 176.117 -0.064 0.000 1.063 443 I CA -2.047 59.242 61.300 -0.018 0.000 1.351 443 I CB 1.108 39.095 38.000 -0.021 0.000 1.410 443 I HN -0.097 nan 8.210 nan 0.000 0.505 444 P HA 0.072 nan 4.420 nan 0.000 0.267 444 P C 0.216 177.439 177.300 -0.127 0.000 1.200 444 P CA -0.118 62.926 63.100 -0.094 0.000 0.772 444 P CB 0.526 32.176 31.700 -0.084 0.000 0.855 445 R N 0.827 121.283 120.500 -0.073 0.000 2.307 445 R HA 0.097 4.438 4.340 0.001 0.000 0.199 445 R C -0.182 176.089 176.300 -0.049 0.000 1.000 445 R CA 0.463 56.523 56.100 -0.067 0.000 1.023 445 R CB 0.079 30.347 30.300 -0.053 0.000 0.908 445 R HN 0.309 nan 8.270 nan 0.000 0.473 446 V N 2.180 122.071 119.914 -0.039 0.000 2.407 446 V HA 0.300 4.420 4.120 0.001 0.000 0.291 446 V C -0.429 175.619 176.094 -0.078 0.000 1.018 446 V CA -0.604 61.698 62.300 0.004 0.000 0.842 446 V CB 2.002 33.894 31.823 0.115 0.000 0.996 446 V HN 0.094 nan 8.190 nan 0.000 0.426 447 L N 4.109 125.263 121.223 -0.115 0.000 2.295 447 L HA 0.513 4.853 4.340 0.001 0.000 0.281 447 L C -0.507 176.389 176.870 0.044 0.000 1.018 447 L CA -0.392 54.294 54.840 -0.256 0.000 0.841 447 L CB 1.502 43.307 42.059 -0.423 0.000 1.218 447 L HN 0.561 nan 8.230 nan 0.000 0.424 448 D N 2.587 123.092 120.400 0.176 0.000 2.380 448 D HA 0.319 4.960 4.640 0.001 0.000 0.230 448 D C 0.716 177.142 176.300 0.211 0.000 1.154 448 D CA -0.208 53.910 54.000 0.196 0.000 0.859 448 D CB 2.050 42.967 40.800 0.195 0.000 1.045 448 D HN 0.562 nan 8.370 nan 0.000 0.495 449 A N 2.872 125.815 122.820 0.205 0.000 2.123 449 A HA 0.513 4.834 4.320 0.001 0.000 0.214 449 A C 1.320 179.048 177.584 0.239 0.000 1.152 449 A CA 1.110 53.261 52.037 0.191 0.000 0.728 449 A CB -0.178 18.921 19.000 0.166 0.000 0.814 449 A HN 0.825 nan 8.150 nan 0.000 0.464 450 G N -1.418 107.561 108.800 0.298 0.000 2.217 450 G HA2 0.037 3.998 3.960 0.001 0.000 0.126 450 G HA3 0.037 3.998 3.960 0.001 0.000 0.126 450 G C -0.680 174.368 174.900 0.246 0.000 1.293 450 G CA -0.280 45.018 45.100 0.331 0.000 1.219 450 G HN 0.375 nan 8.290 nan 0.000 0.477 451 Q N -0.298 119.645 119.800 0.237 0.000 2.407 451 Q HA 0.359 4.699 4.340 0.001 0.000 0.214 451 Q C 2.146 178.299 176.000 0.255 0.000 1.043 451 Q CA -0.030 55.919 55.803 0.243 0.000 0.983 451 Q CB 1.011 29.916 28.738 0.279 0.000 1.211 451 Q HN 1.049 nan 8.270 nan 0.000 0.564 452 C N -0.425 119.070 119.300 0.324 0.000 2.413 452 C HA -0.154 4.307 4.460 0.001 0.000 0.277 452 C C 1.776 176.901 174.990 0.225 0.000 1.265 452 C CA 0.859 60.066 59.018 0.315 0.000 1.752 452 C CB -1.422 26.558 27.740 0.400 0.000 1.998 452 C HN 0.868 nan 8.230 nan 0.000 0.489 453 N N 1.735 120.484 118.700 0.082 0.000 2.289 453 N HA -0.150 4.591 4.740 0.001 0.000 0.184 453 N C 0.732 176.219 175.510 -0.039 0.000 1.016 453 N CA 1.607 54.451 53.050 -0.343 0.000 0.872 453 N CB -0.783 37.307 38.487 -0.662 0.000 0.973 453 N HN 0.583 nan 8.380 nan 0.000 0.433 454 D N 0.972 121.441 120.400 0.115 0.000 2.363 454 D HA -0.053 4.588 4.640 0.001 0.000 0.226 454 D C 1.703 178.118 176.300 0.193 0.000 1.020 454 D CA 0.246 54.361 54.000 0.192 0.000 0.892 454 D CB 0.006 40.934 40.800 0.212 0.000 0.900 454 D HN 0.394 nan 8.370 nan 0.000 0.531 455 S N 0.088 115.893 115.700 0.176 0.000 2.420 455 S HA -0.296 4.174 4.470 0.001 0.000 0.237 455 S C 2.061 176.756 174.600 0.159 0.000 1.023 455 S CA 0.663 58.964 58.200 0.168 0.000 0.991 455 S CB -0.574 62.733 63.200 0.177 0.000 0.792 455 S HN 0.358 nan 8.310 nan 0.000 0.488 456 Y N 2.435 122.771 120.300 0.061 0.000 2.114 456 Y HA -0.156 4.394 4.550 0.001 0.000 0.282 456 Y C 2.694 178.649 175.900 0.093 0.000 1.165 456 Y CA 1.762 59.896 58.100 0.056 0.000 1.148 456 Y CB -0.991 37.493 38.460 0.040 0.000 0.972 456 Y HN 0.345 nan 8.280 nan 0.000 0.504 457 S N 0.372 116.160 115.700 0.147 0.000 2.383 457 S HA -0.209 4.262 4.470 0.001 0.000 0.229 457 S C 2.053 176.657 174.600 0.006 0.000 1.030 457 S CA 1.626 59.900 58.200 0.123 0.000 1.002 457 S CB -0.582 62.749 63.200 0.218 0.000 0.829 457 S HN 0.475 nan 8.310 nan 0.000 0.467 458 L N 0.835 122.076 121.223 0.030 0.000 2.046 458 L HA -0.119 4.221 4.340 0.001 0.000 0.208 458 L C 2.794 179.644 176.870 -0.033 0.000 1.077 458 L CA 1.203 56.051 54.840 0.012 0.000 0.747 458 L CB -0.793 41.307 42.059 0.068 0.000 0.896 458 L HN 0.319 nan 8.230 nan 0.000 0.432 459 A N -0.098 122.681 122.820 -0.068 0.000 1.902 459 A HA -0.136 4.184 4.320 0.001 0.000 0.217 459 A C 2.356 179.823 177.584 -0.194 0.000 1.181 459 A CA 1.680 53.651 52.037 -0.111 0.000 0.623 459 A CB -0.798 18.121 19.000 -0.134 0.000 0.818 459 A HN 0.182 nan 8.150 nan 0.000 0.443 460 V N 0.148 119.863 119.914 -0.332 0.000 2.343 460 V HA -0.276 3.844 4.120 0.001 0.000 0.247 460 V C 2.419 178.411 176.094 -0.170 0.000 1.051 460 V CA 2.089 64.191 62.300 -0.330 0.000 1.036 460 V CB -0.676 30.851 31.823 -0.494 0.000 0.654 460 V HN 0.572 nan 8.190 nan 0.000 0.451 461 I N 0.332 120.831 120.570 -0.118 0.000 2.179 461 I HA -0.233 3.937 4.170 0.001 0.000 0.242 461 I C 2.654 178.707 176.117 -0.107 0.000 1.088 461 I CA 1.508 62.751 61.300 -0.095 0.000 1.357 461 I CB -0.579 37.361 38.000 -0.099 0.000 1.051 461 I HN 0.278 nan 8.210 nan 0.000 0.409 462 A N 0.813 123.574 122.820 -0.099 0.000 1.902 462 A HA -0.161 4.159 4.320 0.001 0.000 0.217 462 A C 2.283 179.848 177.584 -0.033 0.000 1.181 462 A CA 1.465 53.465 52.037 -0.062 0.000 0.623 462 A CB -0.884 18.119 19.000 0.006 0.000 0.818 462 A HN 0.392 nan 8.150 nan 0.000 0.443 463 L N -0.999 120.193 121.223 -0.052 0.000 2.141 463 L HA -0.155 4.186 4.340 0.001 0.000 0.209 463 L C 2.551 179.402 176.870 -0.032 0.000 1.094 463 L CA 1.607 56.421 54.840 -0.043 0.000 0.763 463 L CB -0.319 41.696 42.059 -0.073 0.000 0.908 463 L HN 0.331 nan 8.230 nan 0.000 0.437 464 K N 0.919 121.292 120.400 -0.045 0.000 2.057 464 K HA -0.111 4.209 4.320 0.001 0.000 0.206 464 K C 1.948 178.553 176.600 0.010 0.000 1.050 464 K CA 1.481 57.750 56.287 -0.030 0.000 0.935 464 K CB -0.351 32.123 32.500 -0.043 0.000 0.715 464 K HN 0.153 nan 8.250 nan 0.000 0.439 465 L N 0.745 121.989 121.223 0.034 0.000 2.083 465 L HA -0.142 4.199 4.340 0.001 0.000 0.209 465 L C 2.587 179.590 176.870 0.222 0.000 1.083 465 L CA 1.469 56.404 54.840 0.158 0.000 0.752 465 L CB -0.480 41.652 42.059 0.121 0.000 0.899 465 L HN 0.295 nan 8.230 nan 0.000 0.433 466 K N 0.545 121.013 120.400 0.113 0.000 2.063 466 K HA -0.279 4.041 4.320 0.001 0.000 0.208 466 K C 2.039 178.697 176.600 0.097 0.000 1.048 466 K CA 1.945 58.294 56.287 0.104 0.000 0.928 466 K CB -0.056 32.473 32.500 0.049 0.000 0.713 466 K HN 0.315 nan 8.250 nan 0.000 0.442 467 E N 0.147 120.378 120.200 0.050 0.000 2.047 467 E HA -0.145 4.206 4.350 0.001 0.000 0.191 467 E C 1.951 178.549 176.600 -0.003 0.000 0.987 467 E CA 1.183 57.593 56.400 0.017 0.000 0.799 467 E CB 0.112 29.807 29.700 -0.008 0.000 0.752 467 E HN 0.166 nan 8.360 nan 0.000 0.449 468 V N 0.416 120.313 119.914 -0.028 0.000 2.332 468 V HA -0.237 3.884 4.120 0.001 0.000 0.248 468 V C 1.798 177.722 176.094 -0.284 0.000 1.055 468 V CA 1.730 63.921 62.300 -0.180 0.000 1.038 468 V CB -0.489 31.173 31.823 -0.269 0.000 0.651 468 V HN 0.291 nan 8.190 nan 0.000 0.450 469 F N 0.186 120.141 119.950 0.008 0.000 2.765 469 F HA 0.408 4.936 4.527 0.001 0.000 0.302 469 F C 1.720 177.526 175.800 0.010 0.000 1.111 469 F CA 0.614 58.622 58.000 0.014 0.000 1.359 469 F CB -0.214 38.799 39.000 0.023 0.000 1.097 469 F HN 0.262 nan 8.300 nan 0.000 0.577 470 G N 1.737 110.604 108.800 0.113 0.000 2.295 470 G HA2 -0.300 3.661 3.960 0.001 0.000 0.287 470 G HA3 -0.300 3.661 3.960 0.001 0.000 0.287 470 G C -0.065 174.883 174.900 0.080 0.000 1.055 470 G CA -0.150 44.991 45.100 0.069 0.000 0.922 470 G HN 0.303 nan 8.290 nan 0.000 0.503 471 L N -0.714 120.565 121.223 0.094 0.000 2.357 471 L HA 0.456 4.796 4.340 0.001 0.000 0.273 471 L C 1.679 178.575 176.870 0.045 0.000 1.080 471 L CA -0.357 54.525 54.840 0.071 0.000 0.803 471 L CB 1.088 43.193 42.059 0.078 0.000 1.174 471 L HN 0.502 nan 8.230 nan 0.000 0.443 472 E N -0.456 119.763 120.200 0.033 0.000 2.442 472 E HA 0.019 4.370 4.350 0.001 0.000 0.195 472 E C -0.321 176.290 176.600 0.017 0.000 1.030 472 E CA 0.088 56.501 56.400 0.021 0.000 0.869 472 E CB 0.508 30.218 29.700 0.016 0.000 0.857 472 E HN 0.459 nan 8.360 nan 0.000 0.505 473 D N 0.550 120.963 120.400 0.021 0.000 2.863 473 D HA 0.034 4.675 4.640 0.001 0.000 0.245 473 D C 0.389 176.703 176.300 0.025 0.000 1.211 473 D CA -0.645 53.366 54.000 0.018 0.000 0.888 473 D CB 2.513 43.322 40.800 0.015 0.000 1.483 473 D HN -0.095 nan 8.370 nan 0.000 0.533 474 V N 4.586 124.513 119.914 0.022 0.000 2.568 474 V HA -0.186 3.935 4.120 0.001 0.000 0.253 474 V C 1.507 177.633 176.094 0.053 0.000 1.072 474 V CA 1.682 64.002 62.300 0.033 0.000 1.084 474 V CB -0.344 31.493 31.823 0.022 0.000 0.676 474 V HN 0.536 nan 8.190 nan 0.000 0.469 475 N N 0.304 119.029 118.700 0.042 0.000 2.520 475 N HA -0.105 4.636 4.740 0.001 0.000 0.185 475 N C 1.086 176.623 175.510 0.046 0.000 1.068 475 N CA 1.255 54.338 53.050 0.055 0.000 0.911 475 N CB -0.227 38.278 38.487 0.029 0.000 0.961 475 N HN 0.569 nan 8.380 nan 0.000 0.446 476 D N 0.621 121.040 120.400 0.031 0.000 2.355 476 D HA 0.069 4.710 4.640 0.001 0.000 0.218 476 D C 0.786 177.085 176.300 -0.001 0.000 1.004 476 D CA 0.114 54.124 54.000 0.017 0.000 0.880 476 D CB 0.357 41.167 40.800 0.017 0.000 0.911 476 D HN 0.227 nan 8.370 nan 0.000 0.528 477 L N 1.885 123.113 121.223 0.008 0.000 2.452 477 L HA 0.139 4.479 4.340 0.001 0.000 0.267 477 L C -1.644 175.219 176.870 -0.012 0.000 1.188 477 L CA -1.354 53.473 54.840 -0.022 0.000 0.821 477 L CB 0.204 42.267 42.059 0.006 0.000 1.102 477 L HN -0.170 nan 8.230 nan 0.000 0.470 478 P HA 0.239 nan 4.420 nan 0.000 0.225 478 P C -0.785 176.541 177.300 0.044 0.000 1.813 478 P CA 0.363 63.459 63.100 -0.007 0.000 1.013 478 P CB -0.306 31.370 31.700 -0.041 0.000 1.961 479 I N 0.820 121.382 120.570 -0.013 0.000 2.582 479 I HA 0.381 4.551 4.170 0.001 0.000 0.292 479 I C -0.197 175.773 176.117 -0.245 0.000 1.066 479 I CA -1.257 59.968 61.300 -0.125 0.000 1.053 479 I CB 2.869 40.735 38.000 -0.224 0.000 1.241 479 I HN -0.183 nan 8.210 nan 0.000 0.421 480 V N 5.781 125.503 119.914 -0.319 0.000 2.628 480 V HA 0.400 4.521 4.120 0.001 0.000 0.306 480 V C -1.213 174.684 176.094 -0.327 0.000 1.045 480 V CA -0.652 61.501 62.300 -0.244 0.000 0.905 480 V CB 1.952 33.590 31.823 -0.308 0.000 0.997 480 V HN 0.421 nan 8.190 nan 0.000 0.436 481 Y N 2.832 123.142 120.300 0.016 0.000 2.356 481 Y HA 0.483 5.034 4.550 0.001 0.000 0.334 481 Y C 0.390 176.338 175.900 0.079 0.000 0.958 481 Y CA -0.609 57.506 58.100 0.025 0.000 1.196 481 Y CB 1.145 39.573 38.460 -0.053 0.000 1.137 481 Y HN 0.555 nan 8.280 nan 0.000 0.485 482 N N 4.909 123.744 118.700 0.225 0.000 2.841 482 N HA 0.261 5.002 4.740 0.001 0.000 0.257 482 N C -1.320 174.359 175.510 0.282 0.000 1.396 482 N CA -0.450 52.749 53.050 0.248 0.000 0.823 482 N CB 0.163 38.725 38.487 0.124 0.000 1.162 482 N HN 0.682 nan 8.380 nan 0.000 0.503 483 I N -0.600 120.125 120.570 0.260 0.000 2.385 483 I HA 0.820 4.991 4.170 0.001 0.000 0.294 483 I C 0.118 176.367 176.117 0.219 0.000 0.988 483 I CA -1.122 60.307 61.300 0.215 0.000 1.265 483 I CB 1.798 39.916 38.000 0.197 0.000 1.388 483 I HN 0.164 nan 8.210 nan 0.000 0.480 484 A N 7.235 130.104 122.820 0.082 0.000 2.312 484 A HA 0.746 5.066 4.320 0.001 0.000 0.326 484 A C -0.849 176.893 177.584 0.264 0.000 1.172 484 A CA -0.527 51.535 52.037 0.041 0.000 0.821 484 A CB 0.740 19.489 19.000 -0.419 0.000 1.166 484 A HN 0.951 nan 8.150 nan 0.000 0.493 485 W N 1.836 123.203 121.300 0.112 0.000 2.962 485 W HA 0.635 5.295 4.660 0.001 0.000 0.341 485 W C -1.280 175.386 176.519 0.244 0.000 1.155 485 W CA -0.884 56.554 57.345 0.156 0.000 1.165 485 W CB 1.137 30.665 29.460 0.113 0.000 1.435 485 W HN 0.738 nan 8.180 nan 0.000 0.546 486 Y N 0.982 121.215 120.300 -0.112 0.000 3.087 486 Y HA 0.150 4.700 4.550 0.001 0.000 0.227 486 Y C 0.478 176.248 175.900 -0.217 0.000 1.015 486 Y CA 1.470 59.354 58.100 -0.360 0.000 1.399 486 Y CB 0.278 38.712 38.460 -0.043 0.000 1.483 486 Y HN 0.460 nan 8.280 nan 0.000 0.420 487 E N -0.219 119.914 120.200 -0.111 0.000 2.604 487 E HA 0.346 4.697 4.350 0.001 0.000 0.201 487 E C 0.473 177.135 176.600 0.104 0.000 0.728 487 E CA -0.271 56.024 56.400 -0.175 0.000 1.030 487 E CB 0.284 29.795 29.700 -0.315 0.000 1.759 487 E HN 0.025 nan 8.360 nan 0.000 0.377 488 Q N -0.319 119.473 119.800 -0.012 0.000 2.354 488 Q HA 0.213 4.553 4.340 0.001 0.000 0.203 488 Q C 1.525 177.507 176.000 -0.030 0.000 0.933 488 Q CA 0.807 56.612 55.803 0.004 0.000 0.901 488 Q CB 0.074 28.781 28.738 -0.052 0.000 1.007 488 Q HN 0.361 nan 8.270 nan 0.000 0.495 489 K N 0.427 120.772 120.400 -0.092 0.000 2.097 489 K HA -0.057 4.264 4.320 0.001 0.000 0.206 489 K C 1.962 178.607 176.600 0.074 0.000 1.049 489 K CA 1.180 57.371 56.287 -0.160 0.000 0.933 489 K CB -0.161 32.203 32.500 -0.227 0.000 0.717 489 K HN 0.209 nan 8.250 nan 0.000 0.442 490 A N 0.854 123.782 122.820 0.180 0.000 1.972 490 A HA -0.109 4.211 4.320 0.001 0.000 0.219 490 A C 2.291 179.987 177.584 0.185 0.000 1.169 490 A CA 1.248 53.438 52.037 0.255 0.000 0.635 490 A CB -0.512 18.726 19.000 0.396 0.000 0.810 490 A HN 0.067 nan 8.150 nan 0.000 0.446 491 V N -0.340 119.668 119.914 0.158 0.000 2.295 491 V HA -0.240 3.880 4.120 0.001 0.000 0.246 491 V C 2.355 178.484 176.094 0.058 0.000 1.049 491 V CA 1.997 64.347 62.300 0.084 0.000 1.024 491 V CB -0.641 31.257 31.823 0.125 0.000 0.648 491 V HN 0.592 nan 8.190 nan 0.000 0.447 492 I N -0.326 120.279 120.570 0.058 0.000 2.394 492 I HA -0.133 4.038 4.170 0.001 0.000 0.251 492 I C 2.178 178.360 176.117 0.109 0.000 1.136 492 I CA 1.316 62.657 61.300 0.067 0.000 1.425 492 I CB -0.162 37.865 38.000 0.044 0.000 1.079 492 I HN 0.058 nan 8.210 nan 0.000 0.425 493 V N 0.308 120.315 119.914 0.154 0.000 2.343 493 V HA -0.256 3.865 4.120 0.001 0.000 0.247 493 V C 2.428 178.560 176.094 0.064 0.000 1.051 493 V CA 1.875 64.271 62.300 0.160 0.000 1.036 493 V CB -0.819 31.130 31.823 0.211 0.000 0.654 493 V HN 0.501 nan 8.190 nan 0.000 0.451 494 L N -0.199 121.042 121.223 0.030 0.000 2.017 494 L HA -0.153 4.188 4.340 0.001 0.000 0.208 494 L C 2.206 179.008 176.870 -0.112 0.000 1.073 494 L CA 1.960 56.766 54.840 -0.056 0.000 0.745 494 L CB -0.556 41.449 42.059 -0.089 0.000 0.894 494 L HN 0.203 nan 8.230 nan 0.000 0.432 495 L N -0.595 120.581 121.223 -0.078 0.000 2.083 495 L HA -0.175 4.165 4.340 0.001 0.000 0.209 495 L C 2.704 179.513 176.870 -0.102 0.000 1.083 495 L CA 1.073 55.849 54.840 -0.107 0.000 0.752 495 L CB -1.037 40.998 42.059 -0.040 0.000 0.899 495 L HN 0.422 nan 8.230 nan 0.000 0.433 496 A N 0.456 123.254 122.820 -0.037 0.000 1.883 496 A HA -0.185 4.136 4.320 0.001 0.000 0.217 496 A C 2.254 179.794 177.584 -0.073 0.000 1.186 496 A CA 1.513 53.537 52.037 -0.022 0.000 0.624 496 A CB -0.734 18.297 19.000 0.053 0.000 0.822 496 A HN 0.355 nan 8.150 nan 0.000 0.444 497 L N -0.621 120.543 121.223 -0.097 0.000 2.083 497 L HA -0.180 4.161 4.340 0.001 0.000 0.209 497 L C 2.548 179.276 176.870 -0.237 0.000 1.083 497 L CA 1.004 55.747 54.840 -0.161 0.000 0.752 497 L CB -0.547 41.396 42.059 -0.192 0.000 0.899 497 L HN 0.382 nan 8.230 nan 0.000 0.433 498 L N -0.464 120.567 121.223 -0.320 0.000 2.093 498 L HA -0.178 4.162 4.340 0.001 0.000 0.208 498 L C 2.872 179.542 176.870 -0.332 0.000 1.085 498 L CA 1.509 56.029 54.840 -0.533 0.000 0.755 498 L CB -0.654 40.863 42.059 -0.904 0.000 0.904 498 L HN 0.404 nan 8.230 nan 0.000 0.435 499 S N -0.003 115.573 115.700 -0.206 0.000 2.423 499 S HA -0.101 4.369 4.470 0.001 0.000 0.231 499 S C 1.783 176.342 174.600 -0.068 0.000 1.014 499 S CA 0.719 58.859 58.200 -0.100 0.000 0.965 499 S CB -0.465 62.683 63.200 -0.087 0.000 0.785 499 S HN 0.417 nan 8.310 nan 0.000 0.495 500 L N 0.946 122.118 121.223 -0.086 0.000 2.599 500 L HA 0.301 4.642 4.340 0.001 0.000 0.230 500 L C 1.836 178.675 176.870 -0.052 0.000 1.141 500 L CA 0.411 55.212 54.840 -0.066 0.000 0.877 500 L CB -0.550 41.465 42.059 -0.073 0.000 1.009 500 L HN 0.629 nan 8.230 nan 0.000 0.447 501 G N -0.137 108.639 108.800 -0.040 0.000 2.141 501 G HA2 -0.233 3.728 3.960 0.001 0.000 0.231 501 G HA3 -0.233 3.728 3.960 0.001 0.000 0.231 501 G C 0.183 175.068 174.900 -0.025 0.000 0.984 501 G CA -0.095 45.013 45.100 0.015 0.000 0.660 501 G HN 0.072 nan 8.290 nan 0.000 0.525 502 V N 2.115 121.951 119.914 -0.130 0.000 2.479 502 V HA 0.394 4.515 4.120 0.001 0.000 0.281 502 V C 0.593 176.572 176.094 -0.191 0.000 1.031 502 V CA -0.044 62.110 62.300 -0.244 0.000 1.038 502 V CB 1.181 32.703 31.823 -0.502 0.000 0.981 502 V HN 0.260 nan 8.190 nan 0.000 0.478 503 K N 3.487 123.808 120.400 -0.132 0.000 2.211 503 K HA 0.467 4.788 4.320 0.001 0.000 0.237 503 K C 0.518 177.033 176.600 -0.142 0.000 1.002 503 K CA -0.824 55.425 56.287 -0.063 0.000 0.885 503 K CB 0.808 33.302 32.500 -0.010 0.000 1.136 503 K HN 0.661 nan 8.250 nan 0.000 0.448 504 N N -0.048 118.563 118.700 -0.148 0.000 2.741 504 N HA -0.208 4.532 4.740 0.001 0.000 0.250 504 N C -0.347 174.816 175.510 -0.579 0.000 1.115 504 N CA 0.571 53.454 53.050 -0.279 0.000 0.724 504 N CB -1.729 36.663 38.487 -0.159 0.000 1.090 504 N HN 0.545 nan 8.380 nan 0.000 0.558 505 I N 1.990 122.304 120.570 -0.427 0.000 2.618 505 I HA -0.059 4.111 4.170 0.001 0.000 0.284 505 I C 0.865 176.665 176.117 -0.528 0.000 1.146 505 I CA 0.388 61.445 61.300 -0.405 0.000 1.425 505 I CB 0.331 38.176 38.000 -0.259 0.000 1.383 505 I HN 0.016 nan 8.210 nan 0.000 0.562 506 H N 6.965 125.939 119.070 -0.159 0.000 2.519 506 H HA 0.416 4.973 4.556 0.001 0.000 0.316 506 H C -0.752 174.579 175.328 0.007 0.000 1.065 506 H CA -0.789 55.151 56.048 -0.181 0.000 1.264 506 H CB 1.749 31.187 29.762 -0.541 0.000 1.413 506 H HN 0.303 nan 8.280 nan 0.000 0.465 507 L N 2.728 124.026 121.223 0.126 0.000 2.341 507 L HA 0.688 5.029 4.340 0.001 0.000 0.278 507 L C -0.031 176.982 176.870 0.238 0.000 1.005 507 L CA -0.026 54.906 54.840 0.154 0.000 0.818 507 L CB 1.778 43.842 42.059 0.008 0.000 1.259 507 L HN 0.822 nan 8.230 nan 0.000 0.418 508 G N 3.643 112.671 108.800 0.381 0.000 2.663 508 G HA2 0.476 4.437 3.960 0.001 0.000 0.299 508 G HA3 0.476 4.437 3.960 0.001 0.000 0.299 508 G C -2.761 172.394 174.900 0.425 0.000 1.372 508 G CA -0.434 44.884 45.100 0.363 0.000 0.781 508 G HN 0.361 nan 8.290 nan 0.000 0.491 509 P HA 0.121 nan 4.420 nan 0.000 0.241 509 P C 0.594 177.947 177.300 0.087 0.000 1.191 509 P CA 0.874 64.057 63.100 0.137 0.000 0.771 509 P CB 0.313 32.076 31.700 0.105 0.000 0.929 510 T N -2.940 111.722 114.554 0.180 0.000 2.887 510 T HA 0.601 4.952 4.350 0.001 0.000 0.292 510 T C -0.316 174.578 174.700 0.322 0.000 1.087 510 T CA -0.964 61.245 62.100 0.181 0.000 1.009 510 T CB 1.238 70.185 68.868 0.132 0.000 1.203 510 T HN -0.193 nan 8.240 nan 0.000 0.518 511 L N 1.357 122.684 121.223 0.173 0.000 2.357 511 L HA 0.481 4.822 4.340 0.001 0.000 0.273 511 L C -2.295 174.579 176.870 0.006 0.000 1.080 511 L CA -2.503 52.371 54.840 0.058 0.000 0.803 511 L CB 0.849 42.890 42.059 -0.030 0.000 1.174 511 L HN 0.456 nan 8.230 nan 0.000 0.443 512 P HA -0.043 nan 4.420 nan 0.000 0.264 512 P C 0.049 177.054 177.300 -0.491 0.000 1.183 512 P CA 0.103 62.855 63.100 -0.581 0.000 0.763 512 P CB 0.808 31.486 31.700 -1.703 0.000 0.807 513 A N 3.597 126.240 122.820 -0.296 0.000 2.070 513 A HA -0.159 4.161 4.320 0.001 0.000 0.220 513 A C 1.407 178.890 177.584 -0.168 0.000 1.159 513 A CA 1.272 53.252 52.037 -0.095 0.000 0.656 513 A CB -1.389 17.686 19.000 0.124 0.000 0.800 513 A HN 0.676 nan 8.150 nan 0.000 0.453 514 F N -1.179 118.563 119.950 -0.346 0.000 2.811 514 F HA 0.422 4.950 4.527 0.001 0.000 0.301 514 F C 0.160 175.906 175.800 -0.090 0.000 1.151 514 F CA -0.561 57.133 58.000 -0.511 0.000 1.412 514 F CB -0.672 37.913 39.000 -0.691 0.000 1.113 514 F HN -0.095 nan 8.300 nan 0.000 0.579 515 L N 2.473 123.631 121.223 -0.109 0.000 2.261 515 L HA 0.298 4.639 4.340 0.001 0.000 0.289 515 L C 0.765 177.663 176.870 0.046 0.000 1.059 515 L CA -0.820 54.016 54.840 -0.007 0.000 0.816 515 L CB 0.701 42.699 42.059 -0.103 0.000 1.191 515 L HN 0.277 nan 8.230 nan 0.000 0.431 516 S N 3.046 118.803 115.700 0.095 0.000 2.589 516 S HA 0.240 4.711 4.470 0.001 0.000 0.265 516 S C -1.760 172.874 174.600 0.057 0.000 1.342 516 S CA -1.041 57.213 58.200 0.091 0.000 1.005 516 S CB 0.858 64.117 63.200 0.099 0.000 0.909 516 S HN 0.380 nan 8.310 nan 0.000 0.555 517 P HA -0.113 nan 4.420 nan 0.000 0.215 517 P C 0.995 178.315 177.300 0.033 0.000 1.157 517 P CA 1.311 64.433 63.100 0.038 0.000 0.874 517 P CB -0.085 31.637 31.700 0.037 0.000 0.790 518 N N -1.157 117.565 118.700 0.036 0.000 2.216 518 N HA -0.073 4.667 4.740 0.001 0.000 0.183 518 N C 1.711 177.241 175.510 0.033 0.000 1.017 518 N CA 0.810 53.879 53.050 0.031 0.000 0.861 518 N CB -1.049 37.456 38.487 0.030 0.000 0.986 518 N HN 0.018 nan 8.380 nan 0.000 0.428 519 V N 1.366 121.306 119.914 0.044 0.000 2.379 519 V HA -0.099 4.022 4.120 0.001 0.000 0.245 519 V C 2.378 178.497 176.094 0.042 0.000 1.044 519 V CA 1.587 63.917 62.300 0.050 0.000 1.036 519 V CB -0.909 30.955 31.823 0.068 0.000 0.664 519 V HN 0.257 nan 8.190 nan 0.000 0.453 520 A N -0.050 122.788 122.820 0.030 0.000 1.908 520 A HA -0.300 4.021 4.320 0.001 0.000 0.218 520 A C 2.325 179.923 177.584 0.022 0.000 1.181 520 A CA 2.351 54.397 52.037 0.016 0.000 0.627 520 A CB -0.513 18.489 19.000 0.004 0.000 0.818 520 A HN 0.534 nan 8.150 nan 0.000 0.445 521 K N -0.356 120.057 120.400 0.021 0.000 2.057 521 K HA -0.104 4.216 4.320 0.001 0.000 0.207 521 K C 1.809 178.414 176.600 0.009 0.000 1.049 521 K CA 1.625 57.921 56.287 0.014 0.000 0.931 521 K CB -0.289 32.219 32.500 0.013 0.000 0.714 521 K HN 0.225 nan 8.250 nan 0.000 0.440 522 V N 1.748 121.672 119.914 0.016 0.000 2.343 522 V HA -0.262 3.858 4.120 0.001 0.000 0.247 522 V C 2.288 178.393 176.094 0.019 0.000 1.051 522 V CA 1.677 63.981 62.300 0.007 0.000 1.036 522 V CB -0.346 31.492 31.823 0.025 0.000 0.654 522 V HN 0.341 nan 8.190 nan 0.000 0.451 523 L N -0.711 120.560 121.223 0.080 0.000 2.141 523 L HA -0.121 4.220 4.340 0.001 0.000 0.209 523 L C 2.420 179.367 176.870 0.129 0.000 1.094 523 L CA 0.891 55.845 54.840 0.189 0.000 0.763 523 L CB -0.572 41.575 42.059 0.147 0.000 0.908 523 L HN 0.203 nan 8.230 nan 0.000 0.437 524 V N -0.144 119.798 119.914 0.046 0.000 2.307 524 V HA -0.246 3.875 4.120 0.001 0.000 0.245 524 V C 2.338 178.416 176.094 -0.026 0.000 1.045 524 V CA 1.699 64.010 62.300 0.018 0.000 1.024 524 V CB -0.395 31.436 31.823 0.013 0.000 0.651 524 V HN 0.440 nan 8.190 nan 0.000 0.449 525 E N -0.314 119.855 120.200 -0.051 0.000 2.077 525 E HA -0.255 4.096 4.350 0.001 0.000 0.193 525 E C 2.311 178.800 176.600 -0.185 0.000 0.989 525 E CA 1.404 57.749 56.400 -0.091 0.000 0.800 525 E CB -0.101 29.551 29.700 -0.079 0.000 0.746 525 E HN 0.660 nan 8.360 nan 0.000 0.452 526 Q N -1.174 118.433 119.800 -0.322 0.000 2.250 526 Q HA 0.027 4.368 4.340 0.001 0.000 0.200 526 Q C 1.003 176.462 176.000 -0.901 0.000 0.941 526 Q CA 0.748 56.127 55.803 -0.707 0.000 0.872 526 Q CB 0.424 28.523 28.738 -1.064 0.000 0.965 526 Q HN 0.301 nan 8.270 nan 0.000 0.480 527 F N -1.184 118.732 119.950 -0.057 0.000 2.817 527 F HA 0.236 4.763 4.527 0.001 0.000 0.333 527 F C 0.241 175.983 175.800 -0.097 0.000 1.085 527 F CA -0.572 57.379 58.000 -0.082 0.000 1.170 527 F CB 0.548 39.493 39.000 -0.093 0.000 1.066 527 F HN -0.099 nan 8.300 nan 0.000 0.564 528 N N 2.592 121.316 118.700 0.039 0.000 2.716 528 N HA -0.235 4.505 4.740 0.001 0.000 0.250 528 N C 0.072 175.564 175.510 -0.030 0.000 1.033 528 N CA 0.447 53.497 53.050 -0.000 0.000 0.727 528 N CB -1.047 37.429 38.487 -0.019 0.000 0.950 528 N HN 0.572 nan 8.380 nan 0.000 0.541 529 I N -1.673 118.896 120.570 -0.001 0.000 2.754 529 I HA 0.495 4.665 4.170 0.001 0.000 0.285 529 I C 0.910 177.005 176.117 -0.037 0.000 1.166 529 I CA 0.407 61.671 61.300 -0.061 0.000 1.417 529 I CB 0.513 38.482 38.000 -0.052 0.000 1.382 529 I HN 0.222 nan 8.210 nan 0.000 0.588 530 G N 3.720 112.496 108.800 -0.040 0.000 2.682 530 G HA2 0.627 4.587 3.960 0.001 0.000 0.290 530 G HA3 0.627 4.587 3.960 0.001 0.000 0.290 530 G C -0.774 174.182 174.900 0.094 0.000 1.425 530 G CA -0.407 44.725 45.100 0.054 0.000 0.807 530 G HN 1.006 nan 8.290 nan 0.000 0.482 531 G N -1.303 107.577 108.800 0.133 0.000 2.642 531 G HA2 0.667 4.628 3.960 0.001 0.000 0.291 531 G HA3 0.667 4.628 3.960 0.001 0.000 0.291 531 G C 0.036 175.064 174.900 0.215 0.000 1.345 531 G CA -0.532 44.651 45.100 0.139 0.000 1.043 531 G HN 1.167 nan 8.290 nan 0.000 0.528 532 I N -2.344 118.286 120.570 0.100 0.000 2.793 532 I HA 0.796 4.967 4.170 0.001 0.000 0.313 532 I C 0.702 176.786 176.117 -0.054 0.000 0.998 532 I CA -0.581 60.722 61.300 0.005 0.000 1.140 532 I CB 2.250 39.948 38.000 -0.503 0.000 1.327 532 I HN 0.674 nan 8.210 nan 0.000 0.491 533 T N 0.309 114.834 114.554 -0.049 0.000 1.850 533 T HA 0.368 4.719 4.350 0.001 0.000 0.176 533 T C 0.514 175.239 174.700 0.042 0.000 0.702 533 T CA 0.307 62.400 62.100 -0.012 0.000 1.184 533 T CB -0.248 68.630 68.868 0.018 0.000 3.221 533 T HN 0.858 nan 8.240 nan 0.000 0.405 534 S N 1.692 117.449 115.700 0.094 0.000 2.651 534 S HA 0.555 5.025 4.470 0.001 0.000 0.291 534 S C -2.117 172.597 174.600 0.190 0.000 1.141 534 S CA -1.327 56.964 58.200 0.151 0.000 1.027 534 S CB 1.370 64.602 63.200 0.052 0.000 1.043 534 S HN 0.319 nan 8.310 nan 0.000 0.530 535 P HA -0.108 nan 4.420 nan 0.000 0.215 535 P C 1.513 178.751 177.300 -0.104 0.000 1.153 535 P CA 1.174 64.195 63.100 -0.132 0.000 0.853 535 P CB 0.058 31.628 31.700 -0.217 0.000 0.788 536 Q N -0.414 119.331 119.800 -0.091 0.000 2.079 536 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 536 Q C 1.840 177.778 176.000 -0.104 0.000 0.974 536 Q CA 1.395 57.130 55.803 -0.114 0.000 0.840 536 Q CB -1.154 27.532 28.738 -0.087 0.000 0.898 536 Q HN 0.359 nan 8.270 nan 0.000 0.430 537 D N 0.554 120.910 120.400 -0.073 0.000 2.144 537 D HA -0.117 4.523 4.640 0.001 0.000 0.200 537 D C 1.125 177.334 176.300 -0.151 0.000 0.978 537 D CA 0.933 54.887 54.000 -0.077 0.000 0.833 537 D CB 0.046 40.820 40.800 -0.043 0.000 0.961 537 D HN 0.224 nan 8.370 nan 0.000 0.470 538 D N 0.403 120.659 120.400 -0.240 0.000 2.183 538 D HA -0.022 4.619 4.640 0.001 0.000 0.203 538 D C 2.320 178.456 176.300 -0.274 0.000 0.969 538 D CA 0.135 53.742 54.000 -0.655 0.000 0.842 538 D CB -0.209 40.047 40.800 -0.906 0.000 0.957 538 D HN 0.203 nan 8.370 nan 0.000 0.484 539 L N 0.508 121.657 121.223 -0.123 0.000 2.191 539 L HA -0.152 4.188 4.340 0.001 0.000 0.212 539 L C 2.370 179.153 176.870 -0.146 0.000 1.103 539 L CA 1.061 55.754 54.840 -0.246 0.000 0.769 539 L CB -0.141 41.626 42.059 -0.487 0.000 0.908 539 L HN -0.010 nan 8.230 nan 0.000 0.438 540 K N 0.069 120.421 120.400 -0.080 0.000 2.044 540 K HA -0.069 4.252 4.320 0.001 0.000 0.204 540 K C 2.167 178.838 176.600 0.120 0.000 1.045 540 K CA 1.049 57.335 56.287 -0.003 0.000 0.951 540 K CB -0.046 32.436 32.500 -0.029 0.000 0.738 540 K HN 0.184 nan 8.250 nan 0.000 0.443 541 A N 0.615 123.484 122.820 0.081 0.000 1.929 541 A HA -0.022 4.299 4.320 0.001 0.000 0.216 541 A C 1.925 179.731 177.584 0.369 0.000 1.176 541 A CA 0.951 53.090 52.037 0.170 0.000 0.628 541 A CB -0.733 18.337 19.000 0.117 0.000 0.816 541 A HN 0.413 nan 8.150 nan 0.000 0.444 542 F N -2.105 117.940 119.950 0.157 0.000 2.502 542 F HA 0.014 4.541 4.527 0.001 0.000 0.298 542 F C 0.730 176.502 175.800 -0.046 0.000 1.111 542 F CA 0.131 58.143 58.000 0.019 0.000 1.445 542 F CB -0.008 38.943 39.000 -0.082 0.000 1.081 542 F HN 0.182 nan 8.300 nan 0.000 0.558 543 F N 0.500 120.590 119.950 0.232 0.000 2.837 543 F HA 0.436 4.964 4.527 0.001 0.000 0.298 543 F C 0.720 176.575 175.800 0.092 0.000 1.161 543 F CA -0.254 57.826 58.000 0.133 0.000 1.353 543 F CB 0.384 39.424 39.000 0.065 0.000 0.951 543 F HN -0.130 nan 8.300 nan 0.000 0.508 544 G N 0.000 108.934 108.800 0.224 0.000 5.446 544 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 544 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 544 G CA 0.000 nan 45.100 nan 0.000 0.502 544 G HN 0.000 nan 8.290 nan 0.000 0.925