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 1ryp_1_G DATA FIRST_RESID 4 DATA SEQUENCE GTGYDLSNSV FSPDGRNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVDHHP EGLSAREAVK QAAKIIYLAH DATA SEQUENCE EDNKEKDFEL EISWCSLSET NGLHKFVKGD LLQEAIDFAQ KEIN 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.916 174.900 0.026 0.000 0.946 4 G CA 0.000 45.109 45.100 0.014 0.000 0.502 5 T N -4.591 109.918 114.554 -0.075 0.000 2.626 5 T HA 0.720 5.070 4.350 -0.000 0.000 0.279 5 T C 1.016 175.550 174.700 -0.276 0.000 0.983 5 T CA 0.370 62.415 62.100 -0.091 0.000 1.059 5 T CB 1.390 70.233 68.868 -0.041 0.000 1.396 5 T HN 2.626 nan 8.240 nan 0.000 0.519 6 G N -0.639 108.042 108.800 -0.200 0.000 2.159 6 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.227 6 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.227 6 G C 0.342 175.109 174.900 -0.222 0.000 0.986 6 G CA 0.271 45.246 45.100 -0.208 0.000 0.651 6 G HN 0.737 nan 8.290 nan 0.000 0.523 7 Y N 1.516 121.741 120.300 -0.126 0.000 2.632 7 Y HA 0.127 4.677 4.550 0.000 0.000 0.301 7 Y C 2.108 177.925 175.900 -0.138 0.000 1.172 7 Y CA 1.258 59.291 58.100 -0.113 0.000 1.328 7 Y CB 0.280 38.673 38.460 -0.112 0.000 1.016 7 Y HN 0.479 nan 8.280 nan 0.000 0.529 8 D N -1.499 118.865 120.400 -0.061 0.000 2.440 8 D HA 0.053 4.693 4.640 -0.000 0.000 0.216 8 D C 1.060 177.380 176.300 0.033 0.000 1.150 8 D CA 0.208 54.178 54.000 -0.050 0.000 0.832 8 D CB -0.561 40.163 40.800 -0.127 0.000 0.992 8 D HN 0.338 nan 8.370 nan 0.000 0.502 9 L N -0.592 120.640 121.223 0.015 0.000 2.354 9 L HA 0.196 4.536 4.340 -0.000 0.000 0.212 9 L C 0.775 177.655 176.870 0.017 0.000 1.091 9 L CA 0.347 55.203 54.840 0.026 0.000 0.828 9 L CB 0.160 42.217 42.059 -0.002 0.000 0.973 9 L HN -0.140 nan 8.230 nan 0.000 0.461 10 S N -0.211 115.492 115.700 0.005 0.000 2.473 10 S HA 0.217 4.687 4.470 -0.000 0.000 0.307 10 S C 0.537 175.130 174.600 -0.012 0.000 1.094 10 S CA -0.684 57.515 58.200 -0.002 0.000 1.070 10 S CB 1.736 64.933 63.200 -0.005 0.000 1.019 10 S HN 0.125 nan 8.310 nan 0.000 0.480 11 N N 2.940 121.628 118.700 -0.021 0.000 2.019 11 N HA -0.182 4.558 4.740 -0.000 0.000 0.198 11 N C 1.715 177.169 175.510 -0.092 0.000 1.065 11 N CA 2.603 55.625 53.050 -0.046 0.000 0.881 11 N CB -0.706 37.760 38.487 -0.035 0.000 1.079 11 N HN 0.668 nan 8.380 nan 0.000 0.460 12 S N -0.208 115.425 115.700 -0.112 0.000 2.641 12 S HA 0.010 4.480 4.470 -0.000 0.000 0.239 12 S C 0.752 175.203 174.600 -0.248 0.000 0.972 12 S CA -0.086 57.989 58.200 -0.208 0.000 0.954 12 S CB -0.797 62.286 63.200 -0.196 0.000 0.767 12 S HN 0.153 nan 8.310 nan 0.000 0.539 13 V N 2.490 122.333 119.914 -0.119 0.000 2.555 13 V HA 0.281 4.401 4.120 -0.000 0.000 0.286 13 V C 0.035 176.121 176.094 -0.014 0.000 1.044 13 V CA -0.493 61.796 62.300 -0.017 0.000 1.026 13 V CB -0.316 31.570 31.823 0.104 0.000 0.981 13 V HN 0.336 nan 8.190 nan 0.000 0.480 14 F N 3.405 123.403 119.950 0.081 0.000 2.410 14 F HA 0.381 4.908 4.527 -0.000 0.000 0.348 14 F C 1.078 176.872 175.800 -0.010 0.000 1.106 14 F CA -0.044 57.977 58.000 0.035 0.000 1.163 14 F CB 1.350 40.351 39.000 0.002 0.000 1.129 14 F HN 0.635 nan 8.300 nan 0.000 0.516 15 S N 3.452 119.243 115.700 0.151 0.000 2.655 15 S HA 0.336 4.806 4.470 -0.000 0.000 0.265 15 S C -1.941 172.484 174.600 -0.292 0.000 1.240 15 S CA -1.091 56.978 58.200 -0.218 0.000 0.986 15 S CB 1.092 64.395 63.200 0.172 0.000 0.985 15 S HN 0.393 nan 8.310 nan 0.000 0.562 16 P HA -0.049 nan 4.420 nan 0.000 0.221 16 P C 0.363 177.598 177.300 -0.108 0.000 1.145 16 P CA 1.128 64.075 63.100 -0.255 0.000 0.795 16 P CB -0.136 31.428 31.700 -0.226 0.000 0.775 17 D N -2.318 118.050 120.400 -0.054 0.000 2.388 17 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 17 D C 1.185 177.482 176.300 -0.005 0.000 1.133 17 D CA 0.087 54.077 54.000 -0.017 0.000 0.831 17 D CB -0.730 40.077 40.800 0.012 0.000 0.962 17 D HN 0.149 nan 8.370 nan 0.000 0.502 18 G N 0.924 109.731 108.800 0.012 0.000 2.143 18 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.248 18 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.248 18 G C 0.156 175.172 174.900 0.192 0.000 0.991 18 G CA -0.120 45.023 45.100 0.071 0.000 0.689 18 G HN 0.442 nan 8.290 nan 0.000 0.522 19 R N -0.468 120.104 120.500 0.121 0.000 2.573 19 R HA 0.555 4.895 4.340 -0.000 0.000 0.272 19 R C -0.184 176.126 176.300 0.017 0.000 1.009 19 R CA -0.818 55.278 56.100 -0.006 0.000 1.059 19 R CB 0.625 30.767 30.300 -0.263 0.000 1.112 19 R HN 0.102 nan 8.270 nan 0.000 0.517 20 N N 1.958 120.598 118.700 -0.101 0.000 2.707 20 N HA 0.090 4.830 4.740 -0.000 0.000 0.235 20 N C -0.072 175.348 175.510 -0.151 0.000 1.028 20 N CA -0.304 52.679 53.050 -0.111 0.000 0.906 20 N CB 0.223 38.603 38.487 -0.179 0.000 1.131 20 N HN 0.473 nan 8.380 nan 0.000 0.509 21 F N 1.082 120.908 119.950 -0.207 0.000 2.120 21 F HA -0.202 4.325 4.527 0.000 0.000 0.300 21 F C 2.319 177.723 175.800 -0.660 0.000 1.095 21 F CA 1.294 59.045 58.000 -0.415 0.000 1.249 21 F CB 0.099 38.856 39.000 -0.406 0.000 0.995 21 F HN 0.491 nan 8.300 nan 0.000 0.480 22 Q N -0.079 119.567 119.800 -0.255 0.000 2.135 22 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 22 Q C 2.590 178.518 176.000 -0.121 0.000 0.981 22 Q CA 1.315 56.993 55.803 -0.208 0.000 0.856 22 Q CB -0.797 27.896 28.738 -0.076 0.000 0.902 22 Q HN 0.323 nan 8.270 nan 0.000 0.425 23 V N 1.141 120.988 119.914 -0.113 0.000 2.427 23 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 23 V C 2.048 178.121 176.094 -0.035 0.000 1.051 23 V CA 1.595 63.863 62.300 -0.053 0.000 1.048 23 V CB -0.391 31.396 31.823 -0.060 0.000 0.666 23 V HN 0.375 nan 8.190 nan 0.000 0.456 24 E N -0.744 119.390 120.200 -0.110 0.000 2.150 24 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 24 E C 2.151 178.852 176.600 0.168 0.000 0.985 24 E CA 1.242 57.619 56.400 -0.038 0.000 0.814 24 E CB -0.132 29.468 29.700 -0.166 0.000 0.752 24 E HN 0.638 nan 8.360 nan 0.000 0.466 25 Y N 0.306 120.636 120.300 0.050 0.000 2.373 25 Y HA 0.012 4.562 4.550 0.000 0.000 0.293 25 Y C 2.300 178.227 175.900 0.045 0.000 1.129 25 Y CA 0.327 58.463 58.100 0.060 0.000 1.226 25 Y CB -0.966 37.540 38.460 0.076 0.000 1.000 25 Y HN 0.018 nan 8.280 nan 0.000 0.549 26 A N -0.205 122.727 122.820 0.187 0.000 1.902 26 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 26 A C 2.481 180.132 177.584 0.112 0.000 1.181 26 A CA 1.731 53.841 52.037 0.121 0.000 0.623 26 A CB -1.090 17.962 19.000 0.087 0.000 0.818 26 A HN 0.210 nan 8.150 nan 0.000 0.443 27 V N 0.495 120.473 119.914 0.107 0.000 2.469 27 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 27 V C 2.460 178.610 176.094 0.093 0.000 1.064 27 V CA 2.077 64.433 62.300 0.093 0.000 1.066 27 V CB -0.573 31.298 31.823 0.079 0.000 0.667 27 V HN 0.425 nan 8.190 nan 0.000 0.461 28 K N 0.286 120.751 120.400 0.109 0.000 2.148 28 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 28 K C 2.237 178.878 176.600 0.068 0.000 1.050 28 K CA 1.439 57.776 56.287 0.083 0.000 0.942 28 K CB -0.573 31.974 32.500 0.079 0.000 0.724 28 K HN 0.500 nan 8.250 nan 0.000 0.446 29 A N 0.886 123.752 122.820 0.078 0.000 1.968 29 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 29 A C 2.408 180.036 177.584 0.073 0.000 1.169 29 A CA 1.148 53.226 52.037 0.067 0.000 0.638 29 A CB -0.396 18.646 19.000 0.069 0.000 0.812 29 A HN 0.053 nan 8.150 nan 0.000 0.446 30 V N 0.184 120.147 119.914 0.082 0.000 2.358 30 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 30 V C 2.228 178.367 176.094 0.075 0.000 1.047 30 V CA 2.110 64.463 62.300 0.088 0.000 1.035 30 V CB -0.890 30.989 31.823 0.094 0.000 0.658 30 V HN 0.627 nan 8.190 nan 0.000 0.452 31 E N 0.305 120.544 120.200 0.065 0.000 2.268 31 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 31 E C 1.886 178.512 176.600 0.044 0.000 0.995 31 E CA 0.783 57.214 56.400 0.052 0.000 0.836 31 E CB -0.206 29.522 29.700 0.048 0.000 0.763 31 E HN 0.593 nan 8.360 nan 0.000 0.491 32 N N 0.712 119.440 118.700 0.046 0.000 2.398 32 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 32 N C 0.290 175.827 175.510 0.045 0.000 1.122 32 N CA 0.001 53.074 53.050 0.038 0.000 0.866 32 N CB 0.403 38.911 38.487 0.034 0.000 0.970 32 N HN 0.012 nan 8.380 nan 0.000 0.462 33 G N -0.554 108.280 108.800 0.056 0.000 2.511 33 G HA2 0.248 4.208 3.960 -0.000 0.000 0.316 33 G HA3 0.248 4.208 3.960 -0.000 0.000 0.316 33 G C -0.399 174.536 174.900 0.059 0.000 1.210 33 G CA -0.253 44.887 45.100 0.066 0.000 0.969 33 G HN 0.029 nan 8.290 nan 0.000 0.492 34 T N -0.177 114.416 114.554 0.065 0.000 2.906 34 T HA 0.300 4.650 4.350 -0.000 0.000 0.320 34 T C 0.917 175.650 174.700 0.055 0.000 1.088 34 T CA 0.599 62.734 62.100 0.059 0.000 1.120 34 T CB 0.599 69.505 68.868 0.063 0.000 1.000 34 T HN 0.677 nan 8.240 nan 0.000 0.550 35 T N 1.637 116.219 114.554 0.046 0.000 2.856 35 T HA 0.538 4.888 4.350 -0.000 0.000 0.292 35 T C -0.266 174.463 174.700 0.049 0.000 0.980 35 T CA -0.712 61.413 62.100 0.043 0.000 1.091 35 T CB 0.228 69.113 68.868 0.029 0.000 0.936 35 T HN 0.653 nan 8.240 nan 0.000 0.503 36 S N 4.670 120.400 115.700 0.051 0.000 2.549 36 S HA 0.816 5.286 4.470 -0.000 0.000 0.280 36 S C -0.571 174.064 174.600 0.060 0.000 1.109 36 S CA -0.951 57.283 58.200 0.057 0.000 0.905 36 S CB 1.181 64.409 63.200 0.046 0.000 1.081 36 S HN 1.068 nan 8.310 nan 0.000 0.477 37 I N -1.858 118.757 120.570 0.075 0.000 3.279 37 I HA 1.010 5.180 4.170 -0.000 0.000 0.315 37 I C -0.276 175.893 176.117 0.088 0.000 1.187 37 I CA -1.261 60.073 61.300 0.057 0.000 0.953 37 I CB 1.860 39.881 38.000 0.035 0.000 1.279 37 I HN 0.917 nan 8.210 nan 0.000 0.465 38 G N 2.241 111.056 108.800 0.024 0.000 2.731 38 G HA2 0.741 4.701 3.960 -0.000 0.000 0.298 38 G HA3 0.741 4.701 3.960 -0.000 0.000 0.298 38 G C -1.510 173.326 174.900 -0.107 0.000 1.424 38 G CA -0.625 44.443 45.100 -0.054 0.000 1.029 38 G HN 0.612 nan 8.290 nan 0.000 0.518 39 I N 1.305 121.763 120.570 -0.187 0.000 2.499 39 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 39 I C -0.067 175.956 176.117 -0.157 0.000 1.048 39 I CA -0.849 60.376 61.300 -0.125 0.000 1.062 39 I CB 2.488 40.428 38.000 -0.100 0.000 1.238 39 I HN 0.340 nan 8.210 nan 0.000 0.426 40 K N 5.783 126.121 120.400 -0.103 0.000 2.174 40 K HA 0.596 4.916 4.320 -0.000 0.000 0.275 40 K C -0.439 176.114 176.600 -0.079 0.000 1.015 40 K CA -0.398 55.831 56.287 -0.097 0.000 0.933 40 K CB 1.266 33.723 32.500 -0.073 0.000 1.025 40 K HN 0.887 nan 8.250 nan 0.000 0.463 41 C N 1.000 120.257 119.300 -0.072 0.000 3.017 41 C HA 0.379 4.839 4.460 -0.000 0.000 0.380 41 C C 1.616 176.575 174.990 -0.051 0.000 1.583 41 C CA -0.543 58.441 59.018 -0.057 0.000 1.616 41 C CB 0.139 27.852 27.740 -0.044 0.000 2.145 41 C HN 1.074 nan 8.230 nan 0.000 0.466 42 N N 0.619 119.294 118.700 -0.042 0.000 2.348 42 N HA -0.165 4.575 4.740 -0.000 0.000 0.185 42 N C 0.309 175.795 175.510 -0.039 0.000 1.019 42 N CA 1.765 54.793 53.050 -0.037 0.000 0.880 42 N CB -0.308 38.163 38.487 -0.028 0.000 0.965 42 N HN 0.910 nan 8.380 nan 0.000 0.437 43 D N -1.876 118.499 120.400 -0.041 0.000 2.783 43 D HA 0.256 4.896 4.640 -0.000 0.000 0.306 43 D C 0.161 176.436 176.300 -0.042 0.000 1.633 43 D CA -0.295 53.680 54.000 -0.041 0.000 0.796 43 D CB 0.268 41.043 40.800 -0.042 0.000 1.230 43 D HN 0.313 nan 8.370 nan 0.000 0.441 44 G N -0.665 108.112 108.800 -0.038 0.000 2.435 44 G HA2 0.587 4.547 3.960 -0.000 0.000 0.296 44 G HA3 0.587 4.547 3.960 -0.000 0.000 0.296 44 G C -1.630 173.244 174.900 -0.043 0.000 1.240 44 G CA -0.018 45.066 45.100 -0.028 0.000 0.872 44 G HN 0.794 nan 8.290 nan 0.000 0.480 45 V N -3.015 116.862 119.914 -0.062 0.000 3.087 45 V HA 0.897 5.017 4.120 -0.000 0.000 0.306 45 V C -0.969 174.936 176.094 -0.315 0.000 1.187 45 V CA -0.991 61.169 62.300 -0.233 0.000 0.999 45 V CB 1.364 32.992 31.823 -0.324 0.000 1.049 45 V HN 1.076 nan 8.190 nan 0.000 0.431 46 V N 2.782 122.409 119.914 -0.478 0.000 2.656 46 V HA 0.719 4.839 4.120 -0.000 0.000 0.307 46 V C -1.040 174.685 176.094 -0.614 0.000 1.051 46 V CA -0.270 61.817 62.300 -0.355 0.000 0.893 46 V CB 1.821 33.553 31.823 -0.152 0.000 0.999 46 V HN 0.807 nan 8.190 nan 0.000 0.426 47 F N 2.102 122.072 119.950 0.033 0.000 2.546 47 F HA 0.919 5.446 4.527 -0.000 0.000 0.320 47 F C 0.345 176.143 175.800 -0.004 0.000 1.076 47 F CA -0.585 57.427 58.000 0.021 0.000 0.928 47 F CB 2.211 41.235 39.000 0.040 0.000 1.189 47 F HN 0.636 nan 8.300 nan 0.000 0.465 48 A N 1.349 124.270 122.820 0.168 0.000 2.594 48 A HA 0.856 5.176 4.320 -0.000 0.000 0.295 48 A C -1.961 175.684 177.584 0.101 0.000 1.071 48 A CA -0.821 51.279 52.037 0.105 0.000 0.685 48 A CB 1.956 20.997 19.000 0.067 0.000 1.285 48 A HN 0.829 nan 8.150 nan 0.000 0.405 49 V N 0.414 120.380 119.914 0.087 0.000 3.087 49 V HA 0.611 4.731 4.120 -0.000 0.000 0.306 49 V C -0.948 175.197 176.094 0.084 0.000 1.187 49 V CA -0.497 61.846 62.300 0.071 0.000 0.999 49 V CB 1.957 33.803 31.823 0.037 0.000 1.049 49 V HN 1.084 nan 8.190 nan 0.000 0.431 50 E N 4.007 124.259 120.200 0.087 0.000 2.200 50 E HA 0.436 4.786 4.350 -0.000 0.000 0.283 50 E C -1.042 175.617 176.600 0.099 0.000 1.015 50 E CA -0.599 55.878 56.400 0.128 0.000 0.819 50 E CB 1.106 30.852 29.700 0.077 0.000 1.081 50 E HN 0.599 nan 8.360 nan 0.000 0.397 51 K N 5.027 125.487 120.400 0.101 0.000 2.394 51 K HA 0.340 4.660 4.320 -0.000 0.000 0.260 51 K C -0.498 176.147 176.600 0.075 0.000 0.967 51 K CA -0.547 55.777 56.287 0.061 0.000 0.855 51 K CB 1.388 33.902 32.500 0.023 0.000 1.101 51 K HN 0.482 nan 8.250 nan 0.000 0.433 52 L N 4.576 125.844 121.223 0.076 0.000 2.367 52 L HA 0.262 4.602 4.340 -0.000 0.000 0.275 52 L C 0.300 177.207 176.870 0.062 0.000 1.129 52 L CA -0.375 54.516 54.840 0.085 0.000 0.839 52 L CB 0.455 42.565 42.059 0.085 0.000 1.133 52 L HN 0.519 nan 8.230 nan 0.000 0.453 53 I N 3.389 123.998 120.570 0.064 0.000 2.243 53 I HA 0.001 4.171 4.170 -0.000 0.000 0.297 53 I C 1.280 177.424 176.117 0.045 0.000 1.161 53 I CA -0.093 61.233 61.300 0.042 0.000 1.298 53 I CB 0.512 38.532 38.000 0.034 0.000 1.475 53 I HN 0.712 nan 8.210 nan 0.000 0.561 54 T N 1.975 116.552 114.554 0.038 0.000 2.869 54 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 54 T C 0.833 175.550 174.700 0.029 0.000 1.082 54 T CA 1.311 63.432 62.100 0.035 0.000 1.123 54 T CB -0.102 68.785 68.868 0.030 0.000 0.856 54 T HN 0.663 nan 8.240 nan 0.000 0.499 55 S N -1.564 114.152 115.700 0.026 0.000 2.656 55 S HA 0.268 4.738 4.470 -0.000 0.000 0.265 55 S C -0.334 174.276 174.600 0.017 0.000 1.110 55 S CA -0.856 57.356 58.200 0.021 0.000 0.821 55 S CB 0.740 63.950 63.200 0.018 0.000 1.099 55 S HN -0.134 nan 8.310 nan 0.000 0.471 56 K N 1.062 121.470 120.400 0.014 0.000 2.365 56 K HA 0.163 4.483 4.320 -0.000 0.000 0.199 56 K C 1.580 178.184 176.600 0.006 0.000 1.045 56 K CA 0.624 56.917 56.287 0.010 0.000 0.962 56 K CB -0.458 32.048 32.500 0.010 0.000 0.759 56 K HN 0.583 nan 8.250 nan 0.000 0.469 57 L N 0.716 121.943 121.223 0.008 0.000 2.376 57 L HA -0.070 4.270 4.340 -0.000 0.000 0.219 57 L C 0.467 177.340 176.870 0.004 0.000 1.133 57 L CA -0.018 54.825 54.840 0.006 0.000 0.816 57 L CB -0.237 41.826 42.059 0.007 0.000 0.933 57 L HN -0.006 nan 8.230 nan 0.000 0.449 58 L N 0.263 121.489 121.223 0.005 0.000 2.410 58 L HA 0.047 4.387 4.340 -0.000 0.000 0.273 58 L C 0.096 176.964 176.870 -0.004 0.000 1.144 58 L CA 0.461 55.302 54.840 0.002 0.000 0.863 58 L CB 0.865 42.927 42.059 0.004 0.000 1.140 58 L HN -0.240 nan 8.230 nan 0.000 0.463 59 V N 6.419 126.330 119.914 -0.006 0.000 2.479 59 V HA 0.117 4.237 4.120 -0.000 0.000 0.281 59 V C -1.834 174.249 176.094 -0.017 0.000 1.031 59 V CA -1.335 60.958 62.300 -0.011 0.000 1.038 59 V CB 0.264 32.080 31.823 -0.012 0.000 0.981 59 V HN 0.681 nan 8.190 nan 0.000 0.478 60 P HA 0.104 nan 4.420 nan 0.000 0.264 60 P C 0.285 177.565 177.300 -0.034 0.000 1.193 60 P CA 0.243 63.325 63.100 -0.029 0.000 0.763 60 P CB 0.317 31.999 31.700 -0.029 0.000 0.810 61 Q N 1.027 120.803 119.800 -0.040 0.000 2.374 61 Q HA -0.212 4.128 4.340 -0.000 0.000 0.218 61 Q C 0.742 176.709 176.000 -0.056 0.000 0.691 61 Q CA 1.220 56.995 55.803 -0.047 0.000 1.340 61 Q CB -1.456 27.254 28.738 -0.046 0.000 1.498 61 Q HN 0.578 nan 8.270 nan 0.000 0.739 62 K N 0.305 120.678 120.400 -0.045 0.000 2.276 62 K HA 0.149 4.469 4.320 -0.000 0.000 0.198 62 K C 0.710 177.284 176.600 -0.043 0.000 1.052 62 K CA 0.069 56.327 56.287 -0.048 0.000 0.984 62 K CB 0.286 32.766 32.500 -0.034 0.000 0.836 62 K HN 0.207 nan 8.250 nan 0.000 0.490 63 N N 2.683 121.368 118.700 -0.026 0.000 3.178 63 N HA 0.040 4.780 4.740 -0.000 0.000 0.300 63 N C -0.518 174.986 175.510 -0.010 0.000 1.242 63 N CA 0.082 53.126 53.050 -0.011 0.000 1.192 63 N CB 0.396 38.885 38.487 0.004 0.000 1.463 63 N HN -0.151 nan 8.380 nan 0.000 0.539 64 V N 1.601 121.494 119.914 -0.035 0.000 2.557 64 V HA -0.075 4.045 4.120 -0.000 0.000 0.301 64 V C 1.443 177.553 176.094 0.027 0.000 1.026 64 V CA 0.570 62.851 62.300 -0.032 0.000 1.137 64 V CB 0.676 32.408 31.823 -0.151 0.000 0.917 64 V HN 0.382 nan 8.190 nan 0.000 0.484 65 K N 3.735 124.168 120.400 0.055 0.000 2.313 65 K HA 0.349 4.669 4.320 -0.000 0.000 0.197 65 K C 0.452 177.039 176.600 -0.021 0.000 1.061 65 K CA 0.150 56.442 56.287 0.008 0.000 0.980 65 K CB 0.392 32.871 32.500 -0.034 0.000 0.888 65 K HN 0.517 nan 8.250 nan 0.000 0.502 66 I N 2.499 123.149 120.570 0.132 0.000 2.588 66 I HA -0.011 4.159 4.170 -0.000 0.000 0.283 66 I C -0.001 176.253 176.117 0.228 0.000 1.119 66 I CA 0.232 61.598 61.300 0.109 0.000 1.419 66 I CB 0.741 38.833 38.000 0.152 0.000 1.394 66 I HN 0.134 nan 8.210 nan 0.000 0.562 67 Q N 4.118 123.933 119.800 0.025 0.000 2.413 67 Q HA 0.571 4.911 4.340 -0.000 0.000 0.276 67 Q C -1.182 174.710 176.000 -0.181 0.000 1.099 67 Q CA -0.759 55.072 55.803 0.047 0.000 0.814 67 Q CB 3.430 32.208 28.738 0.066 0.000 1.379 67 Q HN 0.478 nan 8.270 nan 0.000 0.436 68 V N 1.910 121.745 119.914 -0.132 0.000 2.612 68 V HA 0.580 4.700 4.120 -0.000 0.000 0.301 68 V C -1.057 174.913 176.094 -0.207 0.000 1.046 68 V CA -0.446 61.666 62.300 -0.313 0.000 0.946 68 V CB 1.811 33.575 31.823 -0.097 0.000 1.003 68 V HN 0.552 nan 8.190 nan 0.000 0.459 69 V N 6.393 126.129 119.914 -0.297 0.000 2.540 69 V HA 0.470 4.590 4.120 -0.000 0.000 0.302 69 V C 0.344 176.298 176.094 -0.234 0.000 1.035 69 V CA 0.040 62.169 62.300 -0.284 0.000 0.873 69 V CB 1.223 32.748 31.823 -0.496 0.000 0.992 69 V HN 1.192 nan 8.190 nan 0.000 0.428 70 D N 3.100 123.431 120.400 -0.116 0.000 3.393 70 D HA -0.252 4.388 4.640 -0.000 0.000 0.178 70 D C 0.871 177.188 176.300 0.028 0.000 1.201 70 D CA 1.936 55.927 54.000 -0.015 0.000 1.086 70 D CB 0.039 40.877 40.800 0.063 0.000 0.568 70 D HN 0.663 nan 8.370 nan 0.000 0.637 71 R N -0.838 119.733 120.500 0.118 0.000 2.509 71 R HA 0.106 4.446 4.340 -0.000 0.000 0.297 71 R C 0.973 177.382 176.300 0.182 0.000 0.951 71 R CA 0.462 56.626 56.100 0.107 0.000 1.103 71 R CB 0.287 30.622 30.300 0.057 0.000 1.283 71 R HN 0.417 nan 8.270 nan 0.000 0.534 72 H N -1.595 117.443 119.070 -0.053 0.000 3.233 72 H HA 0.339 4.895 4.556 0.000 0.000 0.263 72 H C 0.061 175.366 175.328 -0.038 0.000 1.168 72 H CA -0.374 55.663 56.048 -0.019 0.000 1.159 72 H CB 0.295 30.041 29.762 -0.026 0.000 1.593 72 H HN -0.033 nan 8.280 nan 0.000 0.580 73 I N 1.493 121.810 120.570 -0.420 0.000 2.441 73 I HA 0.535 4.705 4.170 -0.000 0.000 0.295 73 I C 0.287 176.092 176.117 -0.520 0.000 0.994 73 I CA -0.992 60.006 61.300 -0.504 0.000 1.144 73 I CB 2.262 39.754 38.000 -0.846 0.000 1.314 73 I HN 0.244 nan 8.210 nan 0.000 0.445 74 G N 4.443 112.950 108.800 -0.488 0.000 2.416 74 G HA2 0.618 4.578 3.960 -0.000 0.000 0.329 74 G HA3 0.618 4.578 3.960 -0.000 0.000 0.329 74 G C -1.404 172.987 174.900 -0.847 0.000 1.173 74 G CA -0.269 44.266 45.100 -0.941 0.000 0.929 74 G HN 0.647 nan 8.290 nan 0.000 0.475 75 C N 0.846 119.776 119.300 -0.617 0.000 2.535 75 C HA 0.771 5.231 4.460 -0.000 0.000 0.319 75 C C -0.212 174.620 174.990 -0.264 0.000 1.171 75 C CA -0.661 58.181 59.018 -0.292 0.000 1.394 75 C CB 0.823 28.533 27.740 -0.050 0.000 1.990 75 C HN 0.645 nan 8.230 nan 0.000 0.466 76 V N 4.345 124.150 119.914 -0.182 0.000 2.925 76 V HA 0.897 5.017 4.120 -0.000 0.000 0.311 76 V C -1.749 174.267 176.094 -0.130 0.000 1.104 76 V CA -0.353 61.783 62.300 -0.275 0.000 0.954 76 V CB 2.279 34.029 31.823 -0.120 0.000 1.022 76 V HN 0.925 nan 8.190 nan 0.000 0.427 77 Y N 1.535 121.873 120.300 0.062 0.000 2.625 77 Y HA 0.871 5.421 4.550 -0.000 0.000 0.338 77 Y C -0.539 175.403 175.900 0.071 0.000 1.123 77 Y CA -1.201 56.940 58.100 0.069 0.000 1.046 77 Y CB 1.495 39.991 38.460 0.060 0.000 1.299 77 Y HN 0.406 nan 8.280 nan 0.000 0.464 78 S N 0.136 116.000 115.700 0.273 0.000 2.542 78 S HA 0.885 5.355 4.470 -0.000 0.000 0.293 78 S C 0.141 174.861 174.600 0.199 0.000 1.089 78 S CA -0.100 58.215 58.200 0.192 0.000 0.961 78 S CB 1.472 64.744 63.200 0.120 0.000 1.062 78 S HN 1.632 nan 8.310 nan 0.000 0.483 79 G N 1.284 110.183 108.800 0.166 0.000 2.253 79 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.190 79 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.190 79 G C -1.546 173.431 174.900 0.129 0.000 1.274 79 G CA -1.021 44.159 45.100 0.133 0.000 1.275 79 G HN 0.655 nan 8.290 nan 0.000 0.518 80 L N 2.576 123.864 121.223 0.109 0.000 2.342 80 L HA 0.256 4.596 4.340 -0.000 0.000 0.285 80 L C 1.931 178.863 176.870 0.104 0.000 1.095 80 L CA -0.960 53.932 54.840 0.087 0.000 0.843 80 L CB 0.686 42.776 42.059 0.052 0.000 1.201 80 L HN 0.429 nan 8.230 nan 0.000 0.445 81 I N 4.322 124.981 120.570 0.148 0.000 2.145 81 I HA -0.186 3.984 4.170 -0.000 0.000 0.244 81 I C -0.083 176.106 176.117 0.120 0.000 1.075 81 I CA 1.579 63.013 61.300 0.224 0.000 1.332 81 I CB -1.987 36.141 38.000 0.214 0.000 1.033 81 I HN 0.467 nan 8.210 nan 0.000 0.410 82 P HA -0.127 nan 4.420 nan 0.000 0.216 82 P C 1.165 178.487 177.300 0.036 0.000 1.150 82 P CA 1.437 64.567 63.100 0.051 0.000 0.837 82 P CB 0.014 31.734 31.700 0.032 0.000 0.786 83 D N -1.136 119.278 120.400 0.024 0.000 2.144 83 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 83 D C 2.212 178.541 176.300 0.048 0.000 0.984 83 D CA 1.558 55.621 54.000 0.104 0.000 0.834 83 D CB -1.061 39.805 40.800 0.111 0.000 0.955 83 D HN 0.120 nan 8.370 nan 0.000 0.465 84 G N 0.313 108.909 108.800 -0.341 0.000 2.404 84 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 84 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 84 G C 1.694 176.199 174.900 -0.659 0.000 1.174 84 G CA 0.300 44.719 45.100 -1.135 0.000 0.780 84 G HN 0.189 nan 8.290 nan 0.000 0.537 85 R N -0.660 119.697 120.500 -0.238 0.000 2.091 85 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 85 R C 2.339 178.661 176.300 0.037 0.000 1.136 85 R CA 1.579 57.686 56.100 0.012 0.000 0.959 85 R CB -0.509 29.847 30.300 0.094 0.000 0.856 85 R HN 0.539 nan 8.270 nan 0.000 0.437 86 H N 0.671 119.740 119.070 -0.000 0.000 2.352 86 H HA -0.138 4.418 4.556 0.000 0.000 0.299 86 H C 1.822 177.188 175.328 0.063 0.000 1.097 86 H CA 1.664 57.764 56.048 0.086 0.000 1.311 86 H CB -0.208 29.670 29.762 0.192 0.000 1.377 86 H HN 0.068 nan 8.280 nan 0.000 0.504 87 L N -0.238 120.916 121.223 -0.116 0.000 2.093 87 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 87 L C 2.335 179.013 176.870 -0.320 0.000 1.085 87 L CA 1.209 55.827 54.840 -0.370 0.000 0.755 87 L CB -0.604 41.138 42.059 -0.528 0.000 0.904 87 L HN 0.238 nan 8.230 nan 0.000 0.435 88 V N -0.177 119.621 119.914 -0.194 0.000 2.427 88 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 88 V C 2.175 178.204 176.094 -0.109 0.000 1.051 88 V CA 2.054 64.292 62.300 -0.104 0.000 1.048 88 V CB -0.908 30.921 31.823 0.010 0.000 0.666 88 V HN 0.550 nan 8.190 nan 0.000 0.456 89 N N 0.020 118.654 118.700 -0.111 0.000 2.166 89 N HA -0.241 4.499 4.740 -0.000 0.000 0.186 89 N C 2.036 177.440 175.510 -0.177 0.000 1.019 89 N CA 1.255 54.245 53.050 -0.099 0.000 0.856 89 N CB -0.135 38.323 38.487 -0.049 0.000 0.993 89 N HN 0.282 nan 8.380 nan 0.000 0.426 90 R N 1.046 121.353 120.500 -0.323 0.000 2.073 90 R HA 0.005 4.345 4.340 -0.000 0.000 0.229 90 R C 2.153 178.255 176.300 -0.331 0.000 1.120 90 R CA 1.469 57.292 56.100 -0.462 0.000 0.967 90 R CB -0.924 28.813 30.300 -0.938 0.000 0.862 90 R HN 0.180 nan 8.270 nan 0.000 0.436 91 G N 0.305 108.947 108.800 -0.263 0.000 2.440 91 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 91 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 91 G C 1.430 176.356 174.900 0.042 0.000 1.154 91 G CA 0.911 45.980 45.100 -0.051 0.000 0.767 91 G HN 0.349 nan 8.290 nan 0.000 0.552 92 R N 0.319 120.794 120.500 -0.043 0.000 2.081 92 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 92 R C 2.579 178.856 176.300 -0.038 0.000 1.131 92 R CA 1.426 57.499 56.100 -0.046 0.000 0.960 92 R CB -0.264 30.006 30.300 -0.051 0.000 0.856 92 R HN 0.473 nan 8.270 nan 0.000 0.436 93 E N 0.222 120.383 120.200 -0.065 0.000 2.110 93 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 93 E C 1.848 178.428 176.600 -0.032 0.000 0.988 93 E CA 1.064 57.430 56.400 -0.056 0.000 0.804 93 E CB 0.054 29.701 29.700 -0.089 0.000 0.745 93 E HN 0.261 nan 8.360 nan 0.000 0.458 94 E N 0.595 120.770 120.200 -0.042 0.000 2.107 94 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 94 E C 1.864 178.521 176.600 0.095 0.000 0.982 94 E CA 1.068 57.471 56.400 0.006 0.000 0.809 94 E CB -0.057 29.610 29.700 -0.055 0.000 0.756 94 E HN 0.249 nan 8.360 nan 0.000 0.459 95 A N 0.705 123.576 122.820 0.085 0.000 1.898 95 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 95 A C 2.387 180.040 177.584 0.115 0.000 1.181 95 A CA 1.815 53.903 52.037 0.085 0.000 0.620 95 A CB -0.930 18.053 19.000 -0.028 0.000 0.819 95 A HN 0.354 nan 8.150 nan 0.000 0.442 96 A N -0.727 122.129 122.820 0.060 0.000 1.877 96 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 96 A C 2.498 180.113 177.584 0.052 0.000 1.186 96 A CA 2.260 54.323 52.037 0.045 0.000 0.620 96 A CB -1.056 17.950 19.000 0.011 0.000 0.822 96 A HN 0.586 nan 8.150 nan 0.000 0.443 97 S N -1.611 114.121 115.700 0.053 0.000 2.370 97 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 97 S C 1.771 176.388 174.600 0.028 0.000 1.033 97 S CA 1.722 59.934 58.200 0.021 0.000 1.011 97 S CB -0.534 62.682 63.200 0.027 0.000 0.852 97 S HN 0.547 nan 8.310 nan 0.000 0.457 98 F N 1.998 121.955 119.950 0.012 0.000 2.075 98 F HA -0.005 4.522 4.527 -0.000 0.000 0.297 98 F C 2.374 178.217 175.800 0.071 0.000 1.113 98 F CA 2.112 60.172 58.000 0.100 0.000 1.218 98 F CB -0.426 38.672 39.000 0.163 0.000 0.984 98 F HN 0.148 nan 8.300 nan 0.000 0.472 99 K N 0.453 121.023 120.400 0.283 0.000 2.097 99 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 99 K C 2.330 178.930 176.600 -0.001 0.000 1.049 99 K CA 1.579 57.960 56.287 0.156 0.000 0.933 99 K CB -0.235 32.336 32.500 0.119 0.000 0.717 99 K HN 0.231 nan 8.250 nan 0.000 0.442 100 K N 0.491 120.864 120.400 -0.045 0.000 2.032 100 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 100 K C 2.089 178.580 176.600 -0.181 0.000 1.048 100 K CA 1.418 57.649 56.287 -0.093 0.000 0.927 100 K CB -0.100 32.351 32.500 -0.082 0.000 0.712 100 K HN 0.110 nan 8.250 nan 0.000 0.441 101 L N -0.061 120.955 121.223 -0.346 0.000 2.162 101 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 101 L C 1.148 177.656 176.870 -0.604 0.000 1.086 101 L CA 1.460 55.962 54.840 -0.565 0.000 0.778 101 L CB -0.062 41.470 42.059 -0.878 0.000 0.928 101 L HN 0.198 nan 8.230 nan 0.000 0.446 102 Y N -1.349 118.794 120.300 -0.262 0.000 2.467 102 Y HA 0.227 4.777 4.550 -0.000 0.000 0.250 102 Y C 1.746 177.574 175.900 -0.120 0.000 1.155 102 Y CA -0.029 57.918 58.100 -0.255 0.000 1.249 102 Y CB 0.028 38.181 38.460 -0.511 0.000 1.146 102 Y HN 0.129 nan 8.280 nan 0.000 0.524 103 K N -0.161 120.254 120.400 0.025 0.000 3.658 103 K HA -0.263 4.057 4.320 -0.000 0.000 0.372 103 K C 0.488 177.132 176.600 0.075 0.000 0.598 103 K CA 1.878 58.188 56.287 0.038 0.000 1.635 103 K CB -1.618 30.896 32.500 0.024 0.000 1.178 103 K HN 0.305 nan 8.250 nan 0.000 0.470 104 T N 2.211 116.843 114.554 0.130 0.000 2.897 104 T HA 0.429 4.779 4.350 -0.000 0.000 0.294 104 T C -2.663 172.156 174.700 0.199 0.000 1.004 104 T CA -1.879 60.303 62.100 0.137 0.000 1.106 104 T CB 0.890 69.849 68.868 0.151 0.000 0.949 104 T HN 0.187 nan 8.240 nan 0.000 0.520 105 P HA 0.146 nan 4.420 nan 0.000 0.269 105 P C 0.216 177.518 177.300 0.003 0.000 1.209 105 P CA -0.352 62.718 63.100 -0.050 0.000 0.776 105 P CB 0.379 31.838 31.700 -0.401 0.000 0.876 106 I N 4.322 124.879 120.570 -0.022 0.000 2.742 106 I HA -0.009 4.161 4.170 -0.000 0.000 0.287 106 I C -1.982 174.036 176.117 -0.165 0.000 1.186 106 I CA -1.680 59.365 61.300 -0.425 0.000 1.417 106 I CB 0.279 37.977 38.000 -0.504 0.000 1.377 106 I HN 0.229 nan 8.210 nan 0.000 0.556 107 P HA -0.020 nan 4.420 nan 0.000 0.268 107 P C 0.766 177.986 177.300 -0.133 0.000 1.208 107 P CA -0.228 62.800 63.100 -0.120 0.000 0.777 107 P CB 0.491 32.112 31.700 -0.131 0.000 0.875 108 I N 3.345 123.828 120.570 -0.145 0.000 2.315 108 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 108 I C -0.855 175.196 176.117 -0.110 0.000 1.117 108 I CA 1.693 62.939 61.300 -0.090 0.000 1.404 108 I CB -2.704 35.267 38.000 -0.048 0.000 1.071 108 I HN 0.360 nan 8.210 nan 0.000 0.419 109 P HA -0.024 nan 4.420 nan 0.000 0.219 109 P C 1.719 178.937 177.300 -0.137 0.000 1.150 109 P CA 1.520 64.573 63.100 -0.078 0.000 0.814 109 P CB 0.116 31.843 31.700 0.045 0.000 0.787 110 A N -0.907 121.831 122.820 -0.137 0.000 1.873 110 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 110 A C 2.066 179.538 177.584 -0.187 0.000 1.186 110 A CA 1.185 53.131 52.037 -0.151 0.000 0.616 110 A CB -1.810 17.041 19.000 -0.249 0.000 0.823 110 A HN 0.133 nan 8.150 nan 0.000 0.442 111 F N 1.259 121.004 119.950 -0.343 0.000 2.126 111 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 111 F C 2.480 178.012 175.800 -0.446 0.000 1.096 111 F CA 1.059 58.840 58.000 -0.364 0.000 1.255 111 F CB -0.580 38.218 39.000 -0.338 0.000 0.997 111 F HN 0.253 nan 8.300 nan 0.000 0.479 112 A N -0.111 122.361 122.820 -0.581 0.000 1.865 112 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 112 A C 1.984 178.944 177.584 -1.041 0.000 1.191 112 A CA 2.158 53.669 52.037 -0.877 0.000 0.623 112 A CB -1.399 16.850 19.000 -1.252 0.000 0.826 112 A HN 0.471 nan 8.150 nan 0.000 0.444 113 D N -1.190 118.802 120.400 -0.681 0.000 2.178 113 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 113 D C 2.176 178.302 176.300 -0.291 0.000 0.980 113 D CA 0.927 54.729 54.000 -0.330 0.000 0.842 113 D CB 0.009 40.788 40.800 -0.035 0.000 0.948 113 D HN 0.194 nan 8.370 nan 0.000 0.472 114 R N -0.059 120.215 120.500 -0.376 0.000 2.073 114 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 114 R C 2.472 178.531 176.300 -0.400 0.000 1.134 114 R CA 0.566 56.476 56.100 -0.318 0.000 0.952 114 R CB -0.989 29.123 30.300 -0.314 0.000 0.850 114 R HN 0.356 nan 8.270 nan 0.000 0.433 115 L N -0.393 120.416 121.223 -0.691 0.000 2.046 115 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 115 L C 2.512 179.172 176.870 -0.350 0.000 1.077 115 L CA 1.629 56.086 54.840 -0.638 0.000 0.747 115 L CB -1.093 40.386 42.059 -0.968 0.000 0.896 115 L HN 0.321 nan 8.230 nan 0.000 0.432 116 G N -0.770 107.835 108.800 -0.327 0.000 2.446 116 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 116 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 116 G C 1.468 176.377 174.900 0.015 0.000 1.168 116 G CA 0.281 45.354 45.100 -0.045 0.000 0.771 116 G HN 0.315 nan 8.290 nan 0.000 0.551 117 Q N -0.704 119.102 119.800 0.010 0.000 2.170 117 Q HA -0.121 4.219 4.340 -0.000 0.000 0.203 117 Q C 2.191 178.258 176.000 0.112 0.000 0.976 117 Q CA 1.077 56.913 55.803 0.055 0.000 0.858 117 Q CB -0.375 28.393 28.738 0.049 0.000 0.907 117 Q HN 0.675 nan 8.270 nan 0.000 0.433 118 Y N 1.087 121.359 120.300 -0.046 0.000 2.184 118 Y HA -0.167 4.383 4.550 0.000 0.000 0.290 118 Y C 2.247 178.230 175.900 0.139 0.000 1.129 118 Y CA 0.903 59.020 58.100 0.028 0.000 1.144 118 Y CB -0.207 38.191 38.460 -0.104 0.000 0.995 118 Y HN -0.179 nan 8.280 nan 0.000 0.513 119 V N 0.836 120.743 119.914 -0.012 0.000 2.343 119 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 119 V C 2.475 178.632 176.094 0.104 0.000 1.051 119 V CA 2.268 64.549 62.300 -0.032 0.000 1.036 119 V CB -0.762 30.983 31.823 -0.130 0.000 0.654 119 V HN 0.437 nan 8.190 nan 0.000 0.451 120 Q N 0.267 120.104 119.800 0.061 0.000 2.124 120 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 120 Q C 2.279 178.301 176.000 0.036 0.000 0.977 120 Q CA 2.072 57.898 55.803 0.039 0.000 0.850 120 Q CB -0.320 28.428 28.738 0.017 0.000 0.901 120 Q HN 0.614 nan 8.270 nan 0.000 0.429 121 A N 0.060 122.924 122.820 0.074 0.000 2.024 121 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 121 A C 1.233 178.825 177.584 0.013 0.000 1.164 121 A CA 1.666 53.733 52.037 0.050 0.000 0.643 121 A CB -0.778 18.280 19.000 0.097 0.000 0.806 121 A HN 0.484 nan 8.150 nan 0.000 0.451 122 H N -0.554 118.503 119.070 -0.022 0.000 2.547 122 H HA 0.133 4.689 4.556 -0.000 0.000 0.274 122 H C 1.525 176.830 175.328 -0.038 0.000 1.024 122 H CA 1.228 57.269 56.048 -0.012 0.000 1.155 122 H CB -0.000 29.752 29.762 -0.016 0.000 1.344 122 H HN 0.608 nan 8.280 nan 0.000 0.598 123 T N -3.287 111.263 114.554 -0.007 0.000 3.091 123 T HA 0.183 4.533 4.350 -0.000 0.000 0.277 123 T C 1.235 175.809 174.700 -0.210 0.000 0.996 123 T CA -0.143 61.907 62.100 -0.084 0.000 0.897 123 T CB -0.099 68.725 68.868 -0.072 0.000 1.109 123 T HN 0.226 nan 8.240 nan 0.000 0.534 124 L N -0.352 120.676 121.223 -0.325 0.000 2.554 124 L HA 0.451 4.791 4.340 -0.000 0.000 0.225 124 L C -0.430 175.960 176.870 -0.799 0.000 1.104 124 L CA -0.039 54.422 54.840 -0.632 0.000 0.866 124 L CB 0.178 41.696 42.059 -0.903 0.000 1.047 124 L HN 0.282 nan 8.230 nan 0.000 0.468 125 Y N -1.494 118.745 120.300 -0.103 0.000 2.553 125 Y HA 0.179 4.729 4.550 -0.000 0.000 0.347 125 Y C 0.902 176.751 175.900 -0.086 0.000 1.019 125 Y CA -1.398 56.648 58.100 -0.091 0.000 1.032 125 Y CB 0.740 39.139 38.460 -0.102 0.000 1.284 125 Y HN -0.065 nan 8.280 nan 0.000 0.466 126 N N -0.924 117.830 118.700 0.090 0.000 2.467 126 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 126 N C 0.605 176.128 175.510 0.021 0.000 1.106 126 N CA 0.827 53.896 53.050 0.030 0.000 0.892 126 N CB 0.111 38.607 38.487 0.015 0.000 0.969 126 N HN 0.531 nan 8.380 nan 0.000 0.454 127 S N 0.007 115.726 115.700 0.031 0.000 2.593 127 S HA 0.112 4.582 4.470 -0.000 0.000 0.217 127 S C 0.763 175.339 174.600 -0.040 0.000 0.966 127 S CA -0.216 57.971 58.200 -0.020 0.000 0.914 127 S CB -0.376 62.789 63.200 -0.058 0.000 0.776 127 S HN 0.282 nan 8.310 nan 0.000 0.523 128 V N -1.250 118.651 119.914 -0.023 0.000 3.040 128 V HA 0.681 4.801 4.120 -0.000 0.000 0.312 128 V C -0.507 175.573 176.094 -0.022 0.000 1.115 128 V CA -1.508 60.766 62.300 -0.045 0.000 0.998 128 V CB 1.797 33.554 31.823 -0.111 0.000 1.042 128 V HN 0.299 nan 8.190 nan 0.000 0.433 129 R N 2.304 122.781 120.500 -0.037 0.000 2.474 129 R HA 0.652 4.992 4.340 -0.000 0.000 0.295 129 R C -2.727 173.529 176.300 -0.073 0.000 0.980 129 R CA -1.770 54.300 56.100 -0.050 0.000 0.934 129 R CB 1.927 32.183 30.300 -0.074 0.000 1.101 129 R HN 0.602 nan 8.270 nan 0.000 0.469 130 P HA 0.035 nan 4.420 nan 0.000 0.272 130 P C -0.928 176.303 177.300 -0.115 0.000 1.230 130 P CA -0.034 63.058 63.100 -0.013 0.000 0.788 130 P CB 0.335 32.053 31.700 0.030 0.000 0.949 131 F N 0.320 120.238 119.950 -0.053 0.000 2.538 131 F HA 0.260 4.787 4.527 0.000 0.000 0.371 131 F C 1.787 177.574 175.800 -0.022 0.000 1.087 131 F CA 0.714 58.674 58.000 -0.067 0.000 1.250 131 F CB 0.052 38.989 39.000 -0.105 0.000 1.110 131 F HN 0.282 nan 8.300 nan 0.000 0.570 132 G N 3.179 112.044 108.800 0.107 0.000 3.709 132 G HA2 0.456 4.416 3.960 -0.000 0.000 0.272 132 G HA3 0.456 4.416 3.960 -0.000 0.000 0.272 132 G C -0.901 174.070 174.900 0.118 0.000 1.259 132 G CA -0.064 45.093 45.100 0.096 0.000 1.512 132 G HN 0.587 nan 8.290 nan 0.000 0.625 133 V N -3.884 116.116 119.914 0.143 0.000 3.120 133 V HA 0.816 4.936 4.120 -0.000 0.000 0.303 133 V C -0.608 175.560 176.094 0.122 0.000 1.238 133 V CA -1.081 61.296 62.300 0.128 0.000 1.008 133 V CB 1.775 33.642 31.823 0.072 0.000 1.064 133 V HN -0.018 nan 8.190 nan 0.000 0.434 134 S N 1.174 116.960 115.700 0.144 0.000 2.478 134 S HA 0.789 5.259 4.470 -0.000 0.000 0.312 134 S C -0.236 174.477 174.600 0.187 0.000 1.094 134 S CA -0.403 57.878 58.200 0.135 0.000 1.081 134 S CB 1.654 64.921 63.200 0.111 0.000 1.007 134 S HN 0.990 nan 8.310 nan 0.000 0.475 135 T N 3.753 118.428 114.554 0.202 0.000 2.797 135 T HA 0.540 4.890 4.350 -0.000 0.000 0.279 135 T C -0.268 174.626 174.700 0.323 0.000 0.991 135 T CA -0.378 61.901 62.100 0.297 0.000 0.979 135 T CB 0.577 69.606 68.868 0.268 0.000 0.943 135 T HN 0.432 nan 8.240 nan 0.000 0.444 136 I N 5.046 125.772 120.570 0.260 0.000 2.354 136 I HA 0.636 4.806 4.170 -0.000 0.000 0.292 136 I C -0.595 175.679 176.117 0.262 0.000 0.989 136 I CA -0.802 60.606 61.300 0.180 0.000 1.188 136 I CB 0.729 38.827 38.000 0.165 0.000 1.342 136 I HN 0.669 nan 8.210 nan 0.000 0.457 137 F N 3.725 123.816 119.950 0.234 0.000 2.741 137 F HA 0.973 5.500 4.527 -0.000 0.000 0.313 137 F C -0.236 175.808 175.800 0.408 0.000 1.153 137 F CA -0.712 57.352 58.000 0.106 0.000 0.931 137 F CB 1.389 40.422 39.000 0.056 0.000 1.335 137 F HN 0.624 nan 8.300 nan 0.000 0.460 138 G N -0.835 108.289 108.800 0.540 0.000 2.327 138 G HA2 0.645 4.605 3.960 -0.000 0.000 0.291 138 G HA3 0.645 4.605 3.960 -0.000 0.000 0.291 138 G C -0.984 174.158 174.900 0.402 0.000 1.290 138 G CA 0.162 45.568 45.100 0.510 0.000 0.857 138 G HN 2.191 nan 8.290 nan 0.000 0.520 139 G N -2.370 106.608 108.800 0.296 0.000 2.335 139 G HA2 0.613 4.573 3.960 -0.000 0.000 0.291 139 G HA3 0.613 4.573 3.960 -0.000 0.000 0.291 139 G C -1.819 173.203 174.900 0.202 0.000 1.261 139 G CA 0.404 45.618 45.100 0.191 0.000 0.871 139 G HN 1.539 nan 8.290 nan 0.000 0.491 140 V N 1.870 121.895 119.914 0.185 0.000 2.513 140 V HA 0.683 4.803 4.120 -0.000 0.000 0.299 140 V C -0.459 175.788 176.094 0.255 0.000 1.035 140 V CA -0.038 62.386 62.300 0.206 0.000 0.889 140 V CB 1.477 33.371 31.823 0.120 0.000 0.988 140 V HN 1.108 nan 8.190 nan 0.000 0.440 141 D N 2.468 123.011 120.400 0.238 0.000 2.837 141 D HA 0.250 4.890 4.640 -0.000 0.000 0.294 141 D C 0.951 177.330 176.300 0.131 0.000 1.158 141 D CA -0.770 53.338 54.000 0.180 0.000 1.073 141 D CB 0.682 41.566 40.800 0.140 0.000 1.419 141 D HN 0.197 nan 8.370 nan 0.000 0.584 142 K N -0.673 119.784 120.400 0.095 0.000 2.173 142 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 142 K C -0.205 176.449 176.600 0.090 0.000 1.046 142 K CA 1.702 58.034 56.287 0.075 0.000 0.929 142 K CB -0.546 31.991 32.500 0.063 0.000 0.720 142 K HN 0.590 nan 8.250 nan 0.000 0.453 143 N N -0.672 118.112 118.700 0.139 0.000 2.696 143 N HA 0.289 5.029 4.740 -0.000 0.000 0.308 143 N C -0.195 175.406 175.510 0.151 0.000 1.915 143 N CA 0.115 53.245 53.050 0.133 0.000 0.906 143 N CB 0.998 39.552 38.487 0.112 0.000 1.284 143 N HN 0.306 nan 8.380 nan 0.000 0.488 144 G N -0.651 108.222 108.800 0.121 0.000 2.498 144 G HA2 0.385 4.345 3.960 -0.000 0.000 0.651 144 G HA3 0.385 4.345 3.960 -0.000 0.000 0.651 144 G C -1.159 173.765 174.900 0.041 0.000 1.284 144 G CA -0.557 44.554 45.100 0.019 0.000 0.950 144 G HN 0.699 nan 8.290 nan 0.000 0.511 145 A N -0.296 122.460 122.820 -0.106 0.000 2.279 145 A HA 0.904 5.224 4.320 -0.000 0.000 0.303 145 A C -0.245 177.183 177.584 -0.260 0.000 1.108 145 A CA 0.081 52.104 52.037 -0.023 0.000 0.830 145 A CB 0.926 19.904 19.000 -0.037 0.000 1.106 145 A HN 1.500 nan 8.150 nan 0.000 0.493 146 H N -0.849 118.268 119.070 0.078 0.000 2.954 146 H HA 0.590 5.146 4.556 -0.000 0.000 0.361 146 H C -1.284 174.088 175.328 0.074 0.000 1.122 146 H CA -0.421 55.670 56.048 0.071 0.000 1.217 146 H CB 1.555 31.457 29.762 0.232 0.000 1.776 146 H HN 0.619 nan 8.280 nan 0.000 0.533 147 L N 2.775 124.013 121.223 0.024 0.000 2.381 147 L HA 0.629 4.969 4.340 -0.000 0.000 0.268 147 L C -1.798 174.971 176.870 -0.167 0.000 0.997 147 L CA -0.422 54.431 54.840 0.021 0.000 0.818 147 L CB 1.011 43.068 42.059 -0.003 0.000 1.310 147 L HN 0.645 nan 8.230 nan 0.000 0.416 148 Y N 3.940 124.133 120.300 -0.179 0.000 2.588 148 Y HA 0.700 5.250 4.550 -0.000 0.000 0.343 148 Y C -0.554 175.139 175.900 -0.344 0.000 1.065 148 Y CA -0.667 57.297 58.100 -0.227 0.000 1.038 148 Y CB 2.347 40.388 38.460 -0.699 0.000 1.297 148 Y HN 0.610 nan 8.280 nan 0.000 0.467 149 M N 3.364 123.039 119.600 0.124 0.000 2.326 149 M HA 0.590 5.070 4.480 -0.000 0.000 0.292 149 M C -2.405 174.047 176.300 0.252 0.000 1.081 149 M CA -0.944 54.366 55.300 0.017 0.000 0.919 149 M CB 1.575 33.957 32.600 -0.363 0.000 1.634 149 M HN 0.624 nan 8.290 nan 0.000 0.451 150 L N 4.821 126.197 121.223 0.256 0.000 2.333 150 L HA 0.629 4.968 4.340 -0.000 0.000 0.280 150 L C -0.919 176.044 176.870 0.155 0.000 1.004 150 L CA 0.050 55.040 54.840 0.250 0.000 0.820 150 L CB 1.489 43.699 42.059 0.251 0.000 1.247 150 L HN 0.640 nan 8.230 nan 0.000 0.416 151 E N 4.973 125.251 120.200 0.131 0.000 2.250 151 E HA 0.388 4.738 4.350 -0.000 0.000 0.265 151 E C -2.116 174.533 176.600 0.080 0.000 1.033 151 E CA -2.199 54.263 56.400 0.102 0.000 0.888 151 E CB 0.528 30.289 29.700 0.102 0.000 1.151 151 E HN 0.410 nan 8.360 nan 0.000 0.412 152 P HA -0.161 nan 4.420 nan 0.000 0.220 152 P C 1.189 178.534 177.300 0.076 0.000 1.144 152 P CA 1.572 64.731 63.100 0.099 0.000 0.800 152 P CB 0.194 31.951 31.700 0.096 0.000 0.772 153 S N -2.317 113.412 115.700 0.048 0.000 2.522 153 S HA 0.161 4.631 4.470 -0.000 0.000 0.227 153 S C 1.744 176.353 174.600 0.016 0.000 0.986 153 S CA 0.789 59.002 58.200 0.021 0.000 0.929 153 S CB -1.029 62.175 63.200 0.008 0.000 0.769 153 S HN 0.278 nan 8.310 nan 0.000 0.529 154 G N 0.547 109.365 108.800 0.029 0.000 2.194 154 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 154 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 154 G C 0.144 175.055 174.900 0.019 0.000 0.987 154 G CA 0.148 45.265 45.100 0.029 0.000 0.635 154 G HN 0.888 nan 8.290 nan 0.000 0.520 155 S N 0.568 116.245 115.700 -0.039 0.000 2.549 155 S HA 0.629 5.099 4.470 -0.000 0.000 0.283 155 S C -0.130 174.391 174.600 -0.131 0.000 1.320 155 S CA 0.501 58.585 58.200 -0.195 0.000 1.058 155 S CB 0.214 63.340 63.200 -0.124 0.000 0.882 155 S HN 1.604 nan 8.310 nan 0.000 0.498 156 Y N 1.717 121.761 120.300 -0.426 0.000 2.581 156 Y HA 0.802 5.352 4.550 -0.000 0.000 0.337 156 Y C -1.614 174.059 175.900 -0.379 0.000 1.108 156 Y CA -1.731 56.257 58.100 -0.187 0.000 1.033 156 Y CB 0.384 38.858 38.460 0.023 0.000 1.318 156 Y HN 0.674 nan 8.280 nan 0.000 0.459 157 W N 0.615 122.183 121.300 0.446 0.000 3.042 157 W HA 0.706 5.366 4.660 -0.000 0.000 0.342 157 W C -0.174 176.457 176.519 0.186 0.000 1.240 157 W CA -1.399 56.062 57.345 0.193 0.000 1.166 157 W CB 1.928 31.316 29.460 -0.119 0.000 1.469 157 W HN 0.932 nan 8.180 nan 0.000 0.579 158 G N 0.300 109.151 108.800 0.085 0.000 2.448 158 G HA2 0.568 4.528 3.960 -0.000 0.000 0.285 158 G HA3 0.568 4.528 3.960 -0.000 0.000 0.285 158 G C -1.973 172.718 174.900 -0.348 0.000 1.176 158 G CA -0.072 44.798 45.100 -0.384 0.000 0.852 158 G HN 0.354 nan 8.290 nan 0.000 0.530 159 Y N -0.712 119.471 120.300 -0.196 0.000 2.602 159 Y HA 0.432 4.982 4.550 -0.000 0.000 0.342 159 Y C 1.277 177.113 175.900 -0.106 0.000 1.029 159 Y CA -0.924 57.117 58.100 -0.097 0.000 1.080 159 Y CB 2.710 41.141 38.460 -0.049 0.000 1.284 159 Y HN 0.483 nan 8.280 nan 0.000 0.485 160 K N 0.392 120.839 120.400 0.079 0.000 2.335 160 K HA 0.376 4.696 4.320 -0.000 0.000 0.195 160 K C 0.197 176.818 176.600 0.034 0.000 1.058 160 K CA 0.508 56.805 56.287 0.016 0.000 0.988 160 K CB 0.803 33.300 32.500 -0.004 0.000 0.880 160 K HN 0.773 nan 8.250 nan 0.000 0.513 161 G N 0.016 108.874 108.800 0.097 0.000 2.720 161 G HA2 0.659 4.619 3.960 -0.000 0.000 0.295 161 G HA3 0.659 4.619 3.960 -0.000 0.000 0.295 161 G C -1.941 173.000 174.900 0.069 0.000 1.437 161 G CA -0.471 44.658 45.100 0.049 0.000 0.886 161 G HN 0.105 nan 8.290 nan 0.000 0.509 162 A N -0.577 122.221 122.820 -0.036 0.000 2.572 162 A HA 1.074 5.394 4.320 -0.000 0.000 0.295 162 A C -0.503 177.025 177.584 -0.094 0.000 1.072 162 A CA -0.006 51.926 52.037 -0.174 0.000 0.691 162 A CB 1.707 20.451 19.000 -0.427 0.000 1.291 162 A HN 2.494 nan 8.150 nan 0.000 0.404 163 A N 0.195 122.959 122.820 -0.094 0.000 2.549 163 A HA 0.955 5.275 4.320 -0.000 0.000 0.297 163 A C -0.530 177.041 177.584 -0.021 0.000 1.061 163 A CA 0.043 52.063 52.037 -0.028 0.000 0.690 163 A CB 1.684 20.684 19.000 -0.001 0.000 1.287 163 A HN 1.955 nan 8.150 nan 0.000 0.402 164 T N -0.484 114.077 114.554 0.011 0.000 2.821 164 T HA 0.785 5.135 4.350 -0.000 0.000 0.306 164 T C -0.088 174.638 174.700 0.043 0.000 1.313 164 T CA 1.110 63.227 62.100 0.029 0.000 1.012 164 T CB 1.279 70.171 68.868 0.040 0.000 1.298 164 T HN 2.870 nan 8.240 nan 0.000 0.502 165 G N 2.128 110.958 108.800 0.049 0.000 2.483 165 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.521 165 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.521 165 G C 0.328 175.249 174.900 0.035 0.000 1.278 165 G CA 0.337 45.466 45.100 0.049 0.000 0.965 165 G HN 0.900 nan 8.290 nan 0.000 0.504 166 K N -0.408 120.009 120.400 0.029 0.000 2.044 166 K HA -0.056 4.264 4.320 -0.000 0.000 0.210 166 K C 2.416 179.018 176.600 0.004 0.000 1.049 166 K CA 2.179 58.475 56.287 0.014 0.000 0.927 166 K CB -0.533 31.970 32.500 0.006 0.000 0.713 166 K HN 0.835 nan 8.250 nan 0.000 0.443 167 G N 0.567 109.367 108.800 0.001 0.000 3.262 167 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.228 167 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.228 167 G C 0.953 175.857 174.900 0.006 0.000 1.197 167 G CA -0.184 44.912 45.100 -0.007 0.000 0.819 167 G HN 0.292 nan 8.290 nan 0.000 0.531 168 R N 0.286 120.795 120.500 0.015 0.000 2.119 168 R HA -0.242 4.098 4.340 -0.000 0.000 0.246 168 R C 1.964 178.275 176.300 0.018 0.000 1.146 168 R CA 2.114 58.226 56.100 0.019 0.000 0.962 168 R CB -0.251 30.064 30.300 0.025 0.000 0.863 168 R HN 0.362 nan 8.270 nan 0.000 0.442 169 Q N 1.025 120.834 119.800 0.015 0.000 2.046 169 Q HA -0.034 4.306 4.340 -0.000 0.000 0.200 169 Q C 2.282 178.288 176.000 0.011 0.000 0.975 169 Q CA 2.217 58.029 55.803 0.014 0.000 0.836 169 Q CB -0.281 28.464 28.738 0.011 0.000 0.896 169 Q HN 0.408 nan 8.270 nan 0.000 0.428 170 S N 1.371 117.076 115.700 0.007 0.000 2.368 170 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 170 S C 2.143 176.752 174.600 0.015 0.000 1.030 170 S CA 0.946 59.151 58.200 0.008 0.000 0.999 170 S CB -0.749 62.453 63.200 0.002 0.000 0.844 170 S HN 0.504 nan 8.310 nan 0.000 0.459 171 A N 2.546 125.376 122.820 0.018 0.000 1.851 171 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 171 A C 2.130 179.726 177.584 0.020 0.000 1.195 171 A CA 1.747 53.798 52.037 0.023 0.000 0.622 171 A CB -0.652 18.362 19.000 0.024 0.000 0.831 171 A HN 0.479 nan 8.150 nan 0.000 0.444 172 K N -0.335 120.077 120.400 0.020 0.000 2.152 172 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 172 K C 2.273 178.883 176.600 0.016 0.000 1.048 172 K CA 1.090 57.391 56.287 0.023 0.000 0.933 172 K CB -0.359 32.159 32.500 0.031 0.000 0.721 172 K HN 0.482 nan 8.250 nan 0.000 0.447 173 A N 1.806 124.633 122.820 0.012 0.000 1.858 173 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 173 A C 1.988 179.570 177.584 -0.003 0.000 1.190 173 A CA 1.443 53.482 52.037 0.004 0.000 0.617 173 A CB -0.308 18.695 19.000 0.005 0.000 0.827 173 A HN 0.143 nan 8.150 nan 0.000 0.443 174 E N -0.297 119.907 120.200 0.006 0.000 2.153 174 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 174 E C 1.946 178.545 176.600 -0.001 0.000 0.988 174 E CA 0.609 57.014 56.400 0.008 0.000 0.811 174 E CB -0.388 29.331 29.700 0.031 0.000 0.746 174 E HN 0.400 nan 8.360 nan 0.000 0.466 175 L N 1.376 122.603 121.223 0.006 0.000 2.056 175 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 175 L C 2.061 178.926 176.870 -0.009 0.000 1.078 175 L CA 1.567 56.410 54.840 0.006 0.000 0.749 175 L CB -0.974 41.095 42.059 0.017 0.000 0.901 175 L HN 0.162 nan 8.230 nan 0.000 0.433 176 E N -0.701 119.490 120.200 -0.015 0.000 2.153 176 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 176 E C 2.098 178.649 176.600 -0.082 0.000 0.988 176 E CA 0.885 57.267 56.400 -0.030 0.000 0.811 176 E CB 0.015 29.702 29.700 -0.021 0.000 0.746 176 E HN 0.465 nan 8.360 nan 0.000 0.466 177 K N 0.688 121.016 120.400 -0.119 0.000 2.009 177 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 177 K C 2.260 178.664 176.600 -0.327 0.000 1.049 177 K CA 1.064 57.180 56.287 -0.286 0.000 0.929 177 K CB -0.183 32.180 32.500 -0.228 0.000 0.714 177 K HN 0.103 nan 8.250 nan 0.000 0.440 178 L N 0.670 121.829 121.223 -0.107 0.000 2.042 178 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 178 L C 2.364 179.272 176.870 0.063 0.000 1.076 178 L CA 0.985 55.849 54.840 0.040 0.000 0.749 178 L CB -0.530 41.562 42.059 0.054 0.000 0.893 178 L HN 0.015 nan 8.230 nan 0.000 0.432 179 V N -0.426 119.493 119.914 0.008 0.000 2.626 179 V HA -0.249 3.871 4.120 -0.000 0.000 0.252 179 V C 2.006 178.111 176.094 0.019 0.000 1.067 179 V CA 1.637 63.949 62.300 0.019 0.000 1.081 179 V CB -0.478 31.347 31.823 0.002 0.000 0.686 179 V HN 0.420 nan 8.190 nan 0.000 0.468 180 D N -0.922 119.465 120.400 -0.022 0.000 2.120 180 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 180 D C 2.094 178.454 176.300 0.099 0.000 0.972 180 D CA 1.359 55.365 54.000 0.011 0.000 0.837 180 D CB -0.230 40.560 40.800 -0.017 0.000 0.989 180 D HN 0.595 nan 8.370 nan 0.000 0.469 181 H N -0.946 118.100 119.070 -0.039 0.000 2.395 181 H HA 0.030 4.586 4.556 -0.000 0.000 0.299 181 H C 0.362 175.541 175.328 -0.248 0.000 1.070 181 H CA 0.609 56.558 56.048 -0.165 0.000 1.356 181 H CB 0.321 29.933 29.762 -0.251 0.000 1.401 181 H HN 0.160 nan 8.280 nan 0.000 0.524 182 H N 0.966 120.107 119.070 0.119 0.000 2.439 182 H HA 0.100 4.656 4.556 -0.000 0.000 0.239 182 H C -1.724 173.621 175.328 0.029 0.000 1.432 182 H CA -1.608 54.477 56.048 0.061 0.000 1.373 182 H CB 0.968 30.758 29.762 0.047 0.000 1.463 182 H HN 0.451 nan 8.280 nan 0.000 0.530 183 P HA -0.102 nan 4.420 nan 0.000 0.231 183 P C 1.113 178.441 177.300 0.047 0.000 1.168 183 P CA 0.630 63.765 63.100 0.058 0.000 0.779 183 P CB 0.445 32.165 31.700 0.034 0.000 0.844 184 E N 0.310 120.548 120.200 0.063 0.000 2.150 184 E HA 0.146 4.496 4.350 -0.000 0.000 0.193 184 E C 1.105 177.724 176.600 0.032 0.000 0.985 184 E CA 0.786 57.213 56.400 0.045 0.000 0.814 184 E CB -0.506 29.229 29.700 0.059 0.000 0.752 184 E HN 0.220 nan 8.360 nan 0.000 0.466 185 G N 0.289 109.115 108.800 0.043 0.000 2.347 185 G HA2 0.220 4.180 3.960 -0.000 0.000 0.341 185 G HA3 0.220 4.180 3.960 -0.000 0.000 0.341 185 G C -2.099 172.789 174.900 -0.019 0.000 1.287 185 G CA -0.468 44.636 45.100 0.006 0.000 0.984 185 G HN 0.193 nan 8.290 nan 0.000 0.526 186 L N 0.574 121.759 121.223 -0.064 0.000 2.431 186 L HA 0.797 5.137 4.340 -0.000 0.000 0.266 186 L C 0.807 177.625 176.870 -0.086 0.000 0.978 186 L CA -0.001 54.758 54.840 -0.135 0.000 0.822 186 L CB 1.974 43.926 42.059 -0.179 0.000 1.310 186 L HN 1.503 nan 8.230 nan 0.000 0.409 187 S N 2.642 118.291 115.700 -0.084 0.000 2.585 187 S HA 0.484 4.954 4.470 -0.000 0.000 0.273 187 S C 1.287 175.879 174.600 -0.012 0.000 1.339 187 S CA -0.035 58.143 58.200 -0.037 0.000 1.028 187 S CB 1.192 64.375 63.200 -0.028 0.000 0.906 187 S HN 0.950 nan 8.310 nan 0.000 0.528 188 A N 2.036 124.893 122.820 0.060 0.000 1.940 188 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 188 A C 2.312 179.994 177.584 0.163 0.000 1.176 188 A CA 1.538 53.687 52.037 0.187 0.000 0.631 188 A CB -0.749 18.451 19.000 0.333 0.000 0.814 188 A HN 0.777 nan 8.150 nan 0.000 0.446 189 R N -0.113 120.463 120.500 0.126 0.000 2.083 189 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 189 R C 2.147 178.356 176.300 -0.152 0.000 1.137 189 R CA 1.708 57.800 56.100 -0.014 0.000 0.951 189 R CB -0.386 29.915 30.300 0.000 0.000 0.851 189 R HN 0.534 nan 8.270 nan 0.000 0.434 190 E N -0.250 119.861 120.200 -0.147 0.000 2.072 190 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 190 E C 1.910 178.372 176.600 -0.231 0.000 0.985 190 E CA 1.386 57.648 56.400 -0.229 0.000 0.801 190 E CB -0.350 29.225 29.700 -0.210 0.000 0.750 190 E HN 0.350 nan 8.360 nan 0.000 0.452 191 A N 0.913 123.637 122.820 -0.159 0.000 1.940 191 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 191 A C 2.612 180.100 177.584 -0.159 0.000 1.176 191 A CA 1.482 53.438 52.037 -0.135 0.000 0.631 191 A CB -0.664 18.284 19.000 -0.088 0.000 0.814 191 A HN 0.141 nan 8.150 nan 0.000 0.446 192 V N 0.078 119.866 119.914 -0.209 0.000 2.295 192 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 192 V C 2.486 178.430 176.094 -0.249 0.000 1.049 192 V CA 2.426 64.554 62.300 -0.285 0.000 1.024 192 V CB -0.650 30.883 31.823 -0.484 0.000 0.648 192 V HN 0.570 nan 8.190 nan 0.000 0.447 193 K N -0.556 119.646 120.400 -0.330 0.000 2.002 193 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 193 K C 2.317 178.767 176.600 -0.251 0.000 1.048 193 K CA 1.733 57.745 56.287 -0.458 0.000 0.930 193 K CB -0.261 31.637 32.500 -1.003 0.000 0.714 193 K HN 0.277 nan 8.250 nan 0.000 0.438 194 Q N 0.420 120.102 119.800 -0.197 0.000 2.124 194 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 194 Q C 1.916 177.940 176.000 0.040 0.000 0.977 194 Q CA 1.790 57.594 55.803 0.002 0.000 0.850 194 Q CB -0.288 28.434 28.738 -0.027 0.000 0.901 194 Q HN 0.374 nan 8.270 nan 0.000 0.429 195 A N 0.090 122.901 122.820 -0.015 0.000 1.877 195 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 195 A C 2.246 179.881 177.584 0.085 0.000 1.186 195 A CA 1.881 53.927 52.037 0.014 0.000 0.620 195 A CB -1.128 17.851 19.000 -0.036 0.000 0.822 195 A HN 0.428 nan 8.150 nan 0.000 0.443 196 A N -0.280 122.591 122.820 0.086 0.000 1.940 196 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 196 A C 2.137 179.912 177.584 0.319 0.000 1.176 196 A CA 2.130 54.287 52.037 0.199 0.000 0.631 196 A CB -0.474 18.603 19.000 0.129 0.000 0.814 196 A HN 0.595 nan 8.150 nan 0.000 0.446 197 K N -0.151 120.400 120.400 0.252 0.000 1.985 197 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 197 K C 1.865 178.607 176.600 0.238 0.000 1.047 197 K CA 1.752 58.193 56.287 0.257 0.000 0.932 197 K CB -0.391 32.276 32.500 0.278 0.000 0.716 197 K HN 0.470 nan 8.250 nan 0.000 0.439 198 I N 1.541 122.215 120.570 0.173 0.000 2.248 198 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 198 I C 2.268 178.466 176.117 0.135 0.000 1.107 198 I CA 0.903 62.279 61.300 0.127 0.000 1.373 198 I CB -0.336 37.714 38.000 0.085 0.000 1.055 198 I HN 0.290 nan 8.210 nan 0.000 0.418 199 I N -0.233 120.443 120.570 0.177 0.000 2.286 199 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 199 I C 2.540 178.735 176.117 0.130 0.000 1.104 199 I CA 1.745 63.135 61.300 0.150 0.000 1.397 199 I CB -1.087 37.023 38.000 0.183 0.000 1.072 199 I HN 0.181 nan 8.210 nan 0.000 0.417 200 Y N 0.760 121.163 120.300 0.171 0.000 2.128 200 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 200 Y C 2.497 178.434 175.900 0.062 0.000 1.154 200 Y CA 1.525 59.729 58.100 0.174 0.000 1.149 200 Y CB -0.553 38.049 38.460 0.237 0.000 0.976 200 Y HN 0.030 nan 8.280 nan 0.000 0.505 201 L N -0.605 120.745 121.223 0.211 0.000 2.017 201 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 201 L C 2.557 179.446 176.870 0.032 0.000 1.073 201 L CA 1.963 56.864 54.840 0.102 0.000 0.745 201 L CB -1.295 40.817 42.059 0.087 0.000 0.894 201 L HN 0.195 nan 8.230 nan 0.000 0.432 202 A N -1.552 121.287 122.820 0.032 0.000 1.978 202 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 202 A C 2.208 179.755 177.584 -0.063 0.000 1.170 202 A CA 1.741 53.774 52.037 -0.007 0.000 0.636 202 A CB -0.959 18.048 19.000 0.012 0.000 0.810 202 A HN 0.597 nan 8.150 nan 0.000 0.448 203 H N -0.142 118.782 119.070 -0.242 0.000 2.489 203 H HA -0.089 4.467 4.556 -0.000 0.000 0.295 203 H C 1.680 176.841 175.328 -0.278 0.000 1.082 203 H CA 1.731 57.523 56.048 -0.427 0.000 1.295 203 H CB -0.102 29.063 29.762 -0.996 0.000 1.380 203 H HN 0.465 nan 8.280 nan 0.000 0.548 204 E N 0.149 120.174 120.200 -0.291 0.000 2.204 204 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 204 E C 1.078 177.539 176.600 -0.231 0.000 0.990 204 E CA 1.125 57.368 56.400 -0.261 0.000 0.821 204 E CB -0.163 29.466 29.700 -0.118 0.000 0.750 204 E HN 0.562 nan 8.360 nan 0.000 0.477 205 D N -0.740 119.551 120.400 -0.181 0.000 2.371 205 D HA -0.024 4.616 4.640 -0.000 0.000 0.234 205 D C 0.064 176.278 176.300 -0.143 0.000 1.049 205 D CA 0.532 54.458 54.000 -0.123 0.000 0.907 205 D CB -0.137 40.619 40.800 -0.073 0.000 0.891 205 D HN 0.120 nan 8.370 nan 0.000 0.531 206 N N -0.354 118.195 118.700 -0.252 0.000 2.498 206 N HA -0.027 4.713 4.740 -0.000 0.000 0.272 206 N C 0.666 175.944 175.510 -0.386 0.000 1.534 206 N CA -0.111 52.803 53.050 -0.227 0.000 0.873 206 N CB 0.299 38.705 38.487 -0.135 0.000 1.415 206 N HN -0.089 nan 8.380 nan 0.000 0.496 207 K N 0.603 120.767 120.400 -0.393 0.000 2.589 207 K HA -0.159 4.161 4.320 -0.000 0.000 0.195 207 K C 0.637 177.143 176.600 -0.157 0.000 1.040 207 K CA 1.201 57.269 56.287 -0.366 0.000 0.950 207 K CB -0.111 32.247 32.500 -0.237 0.000 0.781 207 K HN 0.549 nan 8.250 nan 0.000 0.486 208 E N 1.290 121.432 120.200 -0.098 0.000 2.442 208 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 208 E C -0.303 176.312 176.600 0.026 0.000 1.030 208 E CA 0.042 56.428 56.400 -0.024 0.000 0.869 208 E CB 0.154 29.842 29.700 -0.020 0.000 0.857 208 E HN 0.227 nan 8.360 nan 0.000 0.505 209 K N 0.763 121.201 120.400 0.064 0.000 2.385 209 K HA 0.288 4.608 4.320 -0.000 0.000 0.248 209 K C -1.192 175.535 176.600 0.211 0.000 0.955 209 K CA -0.997 55.359 56.287 0.115 0.000 0.816 209 K CB 1.844 34.407 32.500 0.105 0.000 1.250 209 K HN -0.145 nan 8.250 nan 0.000 0.434 210 D N 0.833 121.338 120.400 0.175 0.000 2.344 210 D HA 0.314 4.954 4.640 -0.000 0.000 0.244 210 D C -0.942 175.485 176.300 0.211 0.000 1.134 210 D CA -0.094 54.033 54.000 0.212 0.000 0.930 210 D CB 0.523 41.397 40.800 0.124 0.000 1.175 210 D HN 0.284 nan 8.370 nan 0.000 0.437 211 F N -0.616 119.217 119.950 -0.195 0.000 2.675 211 F HA 0.641 5.168 4.527 -0.000 0.000 0.324 211 F C -1.034 174.630 175.800 -0.226 0.000 1.106 211 F CA -1.303 56.520 58.000 -0.294 0.000 0.970 211 F CB 0.966 39.576 39.000 -0.651 0.000 1.385 211 F HN 0.262 nan 8.300 nan 0.000 0.489 212 E N 1.496 121.470 120.200 -0.376 0.000 2.234 212 E HA 0.532 4.882 4.350 -0.000 0.000 0.266 212 E C -2.088 174.294 176.600 -0.363 0.000 0.877 212 E CA -1.079 55.071 56.400 -0.417 0.000 0.758 212 E CB 2.431 32.027 29.700 -0.172 0.000 1.170 212 E HN 0.794 nan 8.360 nan 0.000 0.415 213 L N 3.422 124.414 121.223 -0.386 0.000 2.307 213 L HA 0.452 4.792 4.340 -0.000 0.000 0.282 213 L C -0.845 175.997 176.870 -0.046 0.000 1.051 213 L CA 0.070 54.810 54.840 -0.166 0.000 0.804 213 L CB 1.403 43.402 42.059 -0.100 0.000 1.197 213 L HN 0.615 nan 8.230 nan 0.000 0.431 214 E N 4.951 125.164 120.200 0.022 0.000 2.246 214 E HA 0.595 4.945 4.350 -0.000 0.000 0.266 214 E C -1.582 175.064 176.600 0.077 0.000 0.880 214 E CA -0.482 55.960 56.400 0.069 0.000 0.762 214 E CB 1.276 31.037 29.700 0.102 0.000 1.180 214 E HN 0.665 nan 8.360 nan 0.000 0.416 215 I N 2.335 122.940 120.570 0.059 0.000 2.828 215 I HA 0.521 4.691 4.170 -0.000 0.000 0.302 215 I C -0.451 175.639 176.117 -0.046 0.000 1.101 215 I CA -0.824 60.473 61.300 -0.005 0.000 1.031 215 I CB 2.200 40.139 38.000 -0.101 0.000 1.231 215 I HN 0.556 nan 8.210 nan 0.000 0.427 216 S N 2.811 118.466 115.700 -0.074 0.000 2.596 216 S HA 0.817 5.287 4.470 -0.000 0.000 0.270 216 S C -2.052 172.602 174.600 0.090 0.000 1.155 216 S CA -0.695 57.412 58.200 -0.155 0.000 0.827 216 S CB 2.486 65.417 63.200 -0.448 0.000 1.130 216 S HN 0.818 nan 8.310 nan 0.000 0.467 217 W N -0.693 120.479 121.300 -0.213 0.000 3.005 217 W HA 0.779 5.439 4.660 0.000 0.000 0.343 217 W C -1.852 174.619 176.519 -0.080 0.000 1.243 217 W CA -2.102 55.182 57.345 -0.102 0.000 1.186 217 W CB 0.563 29.951 29.460 -0.121 0.000 1.453 217 W HN 1.157 nan 8.180 nan 0.000 0.575 218 C N 2.933 122.302 119.300 0.116 0.000 2.505 218 C HA 0.779 5.239 4.460 -0.000 0.000 0.342 218 C C -0.913 174.006 174.990 -0.118 0.000 1.121 218 C CA 0.022 59.031 59.018 -0.016 0.000 1.306 218 C CB 0.305 28.161 27.740 0.194 0.000 1.897 218 C HN 0.798 nan 8.230 nan 0.000 0.446 219 S N 4.365 119.884 115.700 -0.301 0.000 2.548 219 S HA 0.496 4.966 4.470 -0.000 0.000 0.276 219 S C 0.224 174.689 174.600 -0.223 0.000 1.129 219 S CA -0.582 57.457 58.200 -0.269 0.000 0.931 219 S CB 1.502 64.437 63.200 -0.442 0.000 1.068 219 S HN 0.966 nan 8.310 nan 0.000 0.480 220 L N 4.886 126.031 121.223 -0.129 0.000 2.275 220 L HA 0.103 4.443 4.340 -0.000 0.000 0.215 220 L C 2.021 178.824 176.870 -0.112 0.000 1.119 220 L CA 2.631 57.415 54.840 -0.094 0.000 0.790 220 L CB -0.635 41.395 42.059 -0.050 0.000 0.919 220 L HN 0.851 nan 8.230 nan 0.000 0.443 221 S N -3.209 112.406 115.700 -0.142 0.000 2.527 221 S HA 0.133 4.603 4.470 -0.000 0.000 0.227 221 S C 1.566 176.060 174.600 -0.177 0.000 1.059 221 S CA -0.208 57.916 58.200 -0.126 0.000 0.919 221 S CB -0.144 63.005 63.200 -0.085 0.000 0.805 221 S HN 0.385 nan 8.310 nan 0.000 0.500 222 E N 1.770 121.779 120.200 -0.318 0.000 2.307 222 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 222 E C 1.393 177.691 176.600 -0.502 0.000 0.975 222 E CA 1.533 57.671 56.400 -0.438 0.000 0.878 222 E CB 0.289 29.522 29.700 -0.778 0.000 0.845 222 E HN 0.814 nan 8.360 nan 0.000 0.488 223 T N -3.435 110.798 114.554 -0.536 0.000 3.058 223 T HA 0.208 4.558 4.350 -0.000 0.000 0.278 223 T C 0.457 175.030 174.700 -0.212 0.000 0.974 223 T CA 0.098 61.959 62.100 -0.400 0.000 0.893 223 T CB 0.094 68.625 68.868 -0.561 0.000 1.138 223 T HN 0.033 nan 8.240 nan 0.000 0.529 224 N N 0.386 118.978 118.700 -0.179 0.000 2.901 224 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 224 N C 0.923 176.391 175.510 -0.070 0.000 1.044 224 N CA 1.049 54.038 53.050 -0.101 0.000 0.847 224 N CB -1.384 37.061 38.487 -0.070 0.000 1.127 224 N HN 1.015 nan 8.380 nan 0.000 0.562 225 G N -1.316 107.436 108.800 -0.080 0.000 2.141 225 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 225 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 225 G C -0.100 174.820 174.900 0.034 0.000 0.982 225 G CA 0.530 45.622 45.100 -0.013 0.000 0.662 225 G HN 0.352 nan 8.290 nan 0.000 0.527 226 L N 0.095 121.317 121.223 -0.002 0.000 2.330 226 L HA 0.543 4.883 4.340 -0.000 0.000 0.271 226 L C 0.570 177.475 176.870 0.058 0.000 1.013 226 L CA -1.294 53.577 54.840 0.052 0.000 0.816 226 L CB 1.694 43.767 42.059 0.024 0.000 1.287 226 L HN 0.246 nan 8.230 nan 0.000 0.435 227 H N 3.255 122.336 119.070 0.019 0.000 2.620 227 H HA 0.384 4.940 4.556 -0.000 0.000 0.313 227 H C -1.312 174.043 175.328 0.045 0.000 1.075 227 H CA -0.156 55.903 56.048 0.019 0.000 1.397 227 H CB 0.995 30.756 29.762 -0.002 0.000 1.446 227 H HN 0.522 nan 8.280 nan 0.000 0.493 228 K N 4.649 124.844 120.400 -0.342 0.000 2.502 228 K HA 0.203 4.523 4.320 -0.000 0.000 0.257 228 K C -1.061 175.450 176.600 -0.148 0.000 0.938 228 K CA -0.797 55.441 56.287 -0.083 0.000 0.819 228 K CB 1.994 34.539 32.500 0.075 0.000 1.333 228 K HN 0.236 nan 8.250 nan 0.000 0.434 229 F N 0.872 120.814 119.950 -0.013 0.000 2.410 229 F HA 0.128 4.655 4.527 -0.000 0.000 0.334 229 F C 0.688 176.504 175.800 0.027 0.000 1.134 229 F CA -0.481 57.522 58.000 0.006 0.000 1.227 229 F CB 0.844 39.859 39.000 0.026 0.000 1.194 229 F HN 0.051 nan 8.300 nan 0.000 0.571 230 V N 3.826 123.781 119.914 0.069 0.000 2.389 230 V HA 0.241 4.361 4.120 -0.000 0.000 0.264 230 V C -0.122 175.985 176.094 0.022 0.000 1.049 230 V CA -0.426 61.825 62.300 -0.082 0.000 0.932 230 V CB 0.226 31.861 31.823 -0.314 0.000 1.011 230 V HN 0.651 nan 8.190 nan 0.000 0.475 231 K N 2.900 123.324 120.400 0.040 0.000 2.395 231 K HA 0.810 5.130 4.320 -0.000 0.000 0.245 231 K C 0.797 177.403 176.600 0.010 0.000 1.017 231 K CA -0.138 56.170 56.287 0.034 0.000 0.852 231 K CB 1.995 34.530 32.500 0.058 0.000 1.311 231 K HN 0.754 nan 8.250 nan 0.000 0.452 232 G N 1.506 110.307 108.800 0.003 0.000 2.583 232 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.292 232 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.292 232 G C 0.581 175.473 174.900 -0.013 0.000 1.203 232 G CA 0.856 45.955 45.100 -0.002 0.000 0.987 232 G HN 0.737 nan 8.290 nan 0.000 0.554 233 D N -0.354 120.042 120.400 -0.008 0.000 2.103 233 D HA -0.068 4.572 4.640 -0.000 0.000 0.190 233 D C 2.586 178.865 176.300 -0.034 0.000 0.997 233 D CA 1.701 55.693 54.000 -0.014 0.000 0.833 233 D CB -0.340 40.458 40.800 -0.003 0.000 0.961 233 D HN 0.362 nan 8.370 nan 0.000 0.447 234 L N 0.163 121.360 121.223 -0.043 0.000 2.051 234 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 234 L C 2.144 178.937 176.870 -0.128 0.000 1.076 234 L CA 1.435 56.217 54.840 -0.098 0.000 0.758 234 L CB -0.750 41.236 42.059 -0.121 0.000 0.890 234 L HN 0.129 nan 8.230 nan 0.000 0.433 235 L N -1.155 120.009 121.223 -0.098 0.000 2.027 235 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 235 L C 2.526 179.360 176.870 -0.061 0.000 1.074 235 L CA 1.806 56.593 54.840 -0.088 0.000 0.745 235 L CB -0.762 41.264 42.059 -0.056 0.000 0.898 235 L HN 0.394 nan 8.230 nan 0.000 0.433 236 Q N -0.029 119.744 119.800 -0.044 0.000 2.084 236 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 236 Q C 2.205 178.187 176.000 -0.031 0.000 0.978 236 Q CA 2.108 57.891 55.803 -0.032 0.000 0.844 236 Q CB -0.274 28.450 28.738 -0.023 0.000 0.898 236 Q HN 0.657 nan 8.270 nan 0.000 0.426 237 E N -0.992 119.184 120.200 -0.039 0.000 2.085 237 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 237 E C 1.661 178.246 176.600 -0.025 0.000 0.994 237 E CA 1.263 57.645 56.400 -0.031 0.000 0.801 237 E CB -0.254 29.416 29.700 -0.051 0.000 0.743 237 E HN 0.455 nan 8.360 nan 0.000 0.453 238 A N 0.689 123.469 122.820 -0.067 0.000 1.969 238 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 238 A C 2.142 179.725 177.584 -0.001 0.000 1.169 238 A CA 0.976 52.977 52.037 -0.060 0.000 0.635 238 A CB -0.442 18.487 19.000 -0.118 0.000 0.810 238 A HN 0.334 nan 8.150 nan 0.000 0.445 239 I N -0.132 120.423 120.570 -0.025 0.000 2.202 239 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 239 I C 1.895 177.925 176.117 -0.144 0.000 1.091 239 I CA 1.395 62.651 61.300 -0.073 0.000 1.368 239 I CB -0.445 37.540 38.000 -0.024 0.000 1.058 239 I HN 0.256 nan 8.210 nan 0.000 0.410 240 D N 0.838 121.204 120.400 -0.056 0.000 2.092 240 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 240 D C 1.956 178.239 176.300 -0.028 0.000 0.994 240 D CA 1.388 55.360 54.000 -0.046 0.000 0.828 240 D CB -0.588 40.208 40.800 -0.007 0.000 0.963 240 D HN 0.253 nan 8.370 nan 0.000 0.450 241 F N 1.574 121.452 119.950 -0.120 0.000 2.192 241 F HA -0.246 4.281 4.527 -0.000 0.000 0.301 241 F C 2.096 177.815 175.800 -0.135 0.000 1.079 241 F CA 1.597 59.537 58.000 -0.100 0.000 1.303 241 F CB -0.063 38.891 39.000 -0.077 0.000 1.024 241 F HN -0.062 nan 8.300 nan 0.000 0.494 242 A N -0.097 122.707 122.820 -0.028 0.000 1.840 242 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 242 A C 2.096 179.453 177.584 -0.378 0.000 1.198 242 A CA 1.377 53.267 52.037 -0.246 0.000 0.608 242 A CB -0.835 17.845 19.000 -0.534 0.000 0.839 242 A HN 0.483 nan 8.150 nan 0.000 0.443 243 Q N -0.491 119.047 119.800 -0.437 0.000 2.508 243 Q HA -0.142 4.198 4.340 -0.000 0.000 0.214 243 Q C 1.858 177.766 176.000 -0.153 0.000 0.979 243 Q CA 1.281 56.936 55.803 -0.247 0.000 0.911 243 Q CB -0.058 28.582 28.738 -0.163 0.000 0.969 243 Q HN 0.763 nan 8.270 nan 0.000 0.504 244 K N 1.206 121.489 120.400 -0.194 0.000 2.029 244 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 244 K C 1.222 177.695 176.600 -0.211 0.000 1.042 244 K CA 0.671 56.844 56.287 -0.190 0.000 0.949 244 K CB 0.222 32.585 32.500 -0.228 0.000 0.740 244 K HN 0.030 nan 8.250 nan 0.000 0.442 245 E N 1.010 121.023 120.200 -0.312 0.000 2.505 245 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 245 E C 1.490 178.017 176.600 -0.122 0.000 1.111 245 E CA 0.008 56.256 56.400 -0.254 0.000 0.887 245 E CB 0.069 29.546 29.700 -0.372 0.000 0.913 245 E HN 0.432 nan 8.360 nan 0.000 0.517 246 I N 0.188 120.707 120.570 -0.085 0.000 2.703 246 I HA -0.067 4.103 4.170 -0.000 0.000 0.259 246 I C 0.472 176.582 176.117 -0.012 0.000 1.151 246 I CA 0.531 61.821 61.300 -0.016 0.000 1.470 246 I CB 0.405 38.423 38.000 0.030 0.000 1.112 246 I HN -0.009 nan 8.210 nan 0.000 0.437 247 N N 0.000 118.683 118.700 -0.029 0.000 1.763 247 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 247 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 247 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667