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 1smj_1_B DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FAGDGLFTSW THEKNWKKAH DATA SEQUENCE NILLPSFSQQ AMKGYHAMMV DIAVQLVQKW ERLNADEHIE VPEDMTRLTL DATA SEQUENCE DTIGLCGFNY RFNSFYRDQP HPFITSMVRA LDEAMNKLQR ANPDDPAYDE DATA SEQUENCE NKRQFQEDIK VMNDLVDKII ADRKASGEQS DDLLTHMLNG KDPETGEPLD DATA SEQUENCE DENIRYQIIT FLIEGHETTS GLLSFALYFL VKNPHVLQKA AEEAARVLVD DATA SEQUENCE PVPSYKQVKQ LKYVGMVLNE ALRLWPTAPA FSLYAKEDTV LGGEYPLEKG DATA SEQUENCE DELMVLIPQL HRDKTIWGDD VEEFRPERFE NPSAIPQHAF KPFGNGQRAC DATA SEQUENCE IGQQFALHEA TLVLGMMLKH FDFEDHTNYE LDIKETLTLK PEGFVVKAKS DATA SEQUENCE KKIPL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.666 174.700 -0.057 0.000 1.109 1 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 1 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 2 I N 4.360 124.912 120.570 -0.030 0.000 2.573 2 I HA 0.079 4.249 4.170 -0.000 0.000 0.295 2 I C 0.905 177.029 176.117 0.012 0.000 1.141 2 I CA -0.204 61.087 61.300 -0.015 0.000 1.364 2 I CB 0.164 38.179 38.000 0.025 0.000 1.447 2 I HN 0.233 nan 8.210 nan 0.000 0.571 3 K N 6.454 126.842 120.400 -0.019 0.000 2.511 3 K HA -0.010 4.310 4.320 -0.000 0.000 0.280 3 K C 0.261 176.984 176.600 0.205 0.000 1.008 3 K CA 0.126 56.471 56.287 0.098 0.000 1.050 3 K CB 0.293 32.866 32.500 0.122 0.000 0.889 3 K HN 0.538 nan 8.250 nan 0.000 0.484 4 E N 1.836 122.129 120.200 0.156 0.000 2.415 4 E HA -0.082 4.268 4.350 -0.000 0.000 0.263 4 E C -0.015 176.695 176.600 0.183 0.000 0.995 4 E CA -0.204 56.278 56.400 0.137 0.000 0.915 4 E CB 0.464 30.217 29.700 0.089 0.000 0.951 4 E HN 0.243 nan 8.360 nan 0.000 0.449 5 M N 7.246 126.928 119.600 0.137 0.000 2.219 5 M HA 0.180 4.660 4.480 -0.000 0.000 0.353 5 M C -2.259 174.074 176.300 0.054 0.000 1.304 5 M CA -1.299 54.021 55.300 0.033 0.000 1.115 5 M CB 0.704 33.290 32.600 -0.024 0.000 1.664 5 M HN 0.160 nan 8.290 nan 0.000 0.459 6 P HA 0.329 nan 4.420 nan 0.000 0.286 6 P C -2.078 175.291 177.300 0.115 0.000 1.261 6 P CA -0.468 62.679 63.100 0.078 0.000 0.821 6 P CB 0.970 32.716 31.700 0.077 0.000 1.013 7 Q N 1.994 121.839 119.800 0.075 0.000 2.495 7 Q HA 0.657 4.997 4.340 -0.000 0.000 0.287 7 Q C -2.668 173.324 176.000 -0.013 0.000 1.078 7 Q CA -2.100 53.747 55.803 0.075 0.000 0.793 7 Q CB 1.008 29.796 28.738 0.084 0.000 1.459 7 Q HN 0.233 nan 8.270 nan 0.000 0.422 8 P HA 0.037 nan 4.420 nan 0.000 0.280 8 P C -0.687 176.607 177.300 -0.010 0.000 1.278 8 P CA -0.356 62.696 63.100 -0.081 0.000 0.787 8 P CB 0.400 32.024 31.700 -0.126 0.000 1.163 9 K N 0.457 120.892 120.400 0.057 0.000 2.448 9 K HA 0.149 4.469 4.320 -0.000 0.000 0.278 9 K C 0.652 177.462 176.600 0.349 0.000 1.009 9 K CA 0.349 56.736 56.287 0.167 0.000 0.995 9 K CB -0.309 32.346 32.500 0.257 0.000 0.917 9 K HN 0.635 nan 8.250 nan 0.000 0.481 10 T N -0.641 114.058 114.554 0.241 0.000 2.944 10 T HA 0.690 5.040 4.350 -0.000 0.000 0.284 10 T C -0.400 174.594 174.700 0.490 0.000 1.010 10 T CA -0.598 61.715 62.100 0.356 0.000 1.025 10 T CB 0.559 69.492 68.868 0.107 0.000 1.079 10 T HN 0.211 nan 8.240 nan 0.000 0.516 11 F N 0.835 120.746 119.950 -0.064 0.000 3.050 11 F HA 0.607 5.133 4.527 -0.000 0.000 0.382 11 F C 1.116 176.894 175.800 -0.036 0.000 1.246 11 F CA -0.495 57.478 58.000 -0.046 0.000 1.217 11 F CB 0.667 39.640 39.000 -0.045 0.000 1.795 11 F HN 1.293 nan 8.300 nan 0.000 0.622 12 G N 2.013 110.872 108.800 0.099 0.000 2.649 12 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.281 12 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.281 12 G C 1.211 176.146 174.900 0.058 0.000 1.325 12 G CA 0.467 45.602 45.100 0.059 0.000 0.916 12 G HN 0.822 nan 8.290 nan 0.000 0.562 13 E N -1.192 119.031 120.200 0.038 0.000 2.462 13 E HA -0.232 4.118 4.350 -0.000 0.000 0.215 13 E C 1.959 178.576 176.600 0.029 0.000 1.091 13 E CA 1.786 58.204 56.400 0.030 0.000 0.871 13 E CB -0.109 29.607 29.700 0.026 0.000 0.774 13 E HN 0.320 nan 8.360 nan 0.000 0.519 14 L N 0.291 121.540 121.223 0.043 0.000 2.558 14 L HA 0.101 4.441 4.340 -0.000 0.000 0.225 14 L C 1.078 177.924 176.870 -0.039 0.000 1.128 14 L CA 0.798 55.644 54.840 0.010 0.000 0.868 14 L CB -0.859 41.209 42.059 0.016 0.000 1.006 14 L HN 0.166 nan 8.230 nan 0.000 0.454 15 K N 0.548 120.945 120.400 -0.004 0.000 1.721 15 K HA -0.352 3.968 4.320 -0.000 0.000 0.121 15 K C 0.847 177.361 176.600 -0.143 0.000 1.152 15 K CA 2.274 58.534 56.287 -0.046 0.000 0.360 15 K CB -1.198 31.253 32.500 -0.082 0.000 0.626 15 K HN 0.310 nan 8.250 nan 0.000 0.878 16 N N 1.084 119.570 118.700 -0.357 0.000 2.230 16 N HA 0.093 4.833 4.740 -0.000 0.000 0.202 16 N C 1.270 176.416 175.510 -0.607 0.000 1.119 16 N CA -0.094 52.599 53.050 -0.593 0.000 0.851 16 N CB 0.166 38.052 38.487 -1.002 0.000 0.990 16 N HN 0.189 nan 8.380 nan 0.000 0.497 17 L N 2.227 123.233 121.223 -0.362 0.000 2.010 17 L HA -0.160 4.180 4.340 -0.000 0.000 0.219 17 L C -0.775 175.985 176.870 -0.184 0.000 1.077 17 L CA 2.276 57.029 54.840 -0.145 0.000 0.773 17 L CB -0.982 41.028 42.059 -0.081 0.000 0.892 17 L HN 0.121 nan 8.230 nan 0.000 0.436 18 P HA -0.197 nan 4.420 nan 0.000 0.217 18 P C 2.103 179.187 177.300 -0.359 0.000 1.148 18 P CA 1.470 64.301 63.100 -0.448 0.000 0.828 18 P CB -0.183 30.943 31.700 -0.957 0.000 0.783 19 L N -2.111 118.880 121.223 -0.387 0.000 2.263 19 L HA -0.151 4.189 4.340 -0.000 0.000 0.216 19 L C 1.869 178.734 176.870 -0.009 0.000 1.111 19 L CA 0.902 55.662 54.840 -0.134 0.000 0.773 19 L CB -0.627 41.403 42.059 -0.048 0.000 0.906 19 L HN 0.000 nan 8.230 nan 0.000 0.439 20 L N -0.635 120.604 121.223 0.028 0.000 3.014 20 L HA 0.178 4.518 4.340 -0.000 0.000 0.263 20 L C 0.624 177.491 176.870 -0.005 0.000 1.207 20 L CA 0.116 54.983 54.840 0.046 0.000 1.017 20 L CB -0.231 41.911 42.059 0.138 0.000 1.360 20 L HN 0.086 nan 8.230 nan 0.000 0.560 21 N N 0.252 118.933 118.700 -0.031 0.000 3.178 21 N HA 0.117 4.857 4.740 -0.000 0.000 0.300 21 N C -0.127 175.363 175.510 -0.032 0.000 1.242 21 N CA 0.377 53.407 53.050 -0.034 0.000 1.192 21 N CB 0.037 38.497 38.487 -0.045 0.000 1.463 21 N HN 0.271 nan 8.380 nan 0.000 0.539 22 T N -1.367 113.166 114.554 -0.035 0.000 2.754 22 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 22 T C -0.141 174.533 174.700 -0.044 0.000 1.205 22 T CA -0.608 61.469 62.100 -0.038 0.000 1.009 22 T CB 0.813 69.658 68.868 -0.037 0.000 1.368 22 T HN -0.020 nan 8.240 nan 0.000 0.509 23 D N 0.534 120.905 120.400 -0.048 0.000 2.363 23 D HA 0.211 4.851 4.640 -0.000 0.000 0.226 23 D C 0.175 176.436 176.300 -0.064 0.000 1.020 23 D CA 0.774 54.741 54.000 -0.055 0.000 0.892 23 D CB 0.204 40.970 40.800 -0.057 0.000 0.900 23 D HN 0.395 nan 8.370 nan 0.000 0.531 24 K N 0.245 120.608 120.400 -0.062 0.000 3.146 24 K HA 0.148 4.468 4.320 -0.000 0.000 0.168 24 K C -2.088 174.475 176.600 -0.061 0.000 1.075 24 K CA -0.982 55.264 56.287 -0.070 0.000 0.843 24 K CB 2.216 34.671 32.500 -0.075 0.000 1.002 24 K HN -0.083 nan 8.250 nan 0.000 0.597 25 P HA -0.114 nan 4.420 nan 0.000 0.221 25 P C 1.226 178.483 177.300 -0.071 0.000 1.150 25 P CA 0.756 63.813 63.100 -0.071 0.000 0.800 25 P CB 0.408 32.064 31.700 -0.073 0.000 0.787 26 V N 0.815 120.698 119.914 -0.052 0.000 2.300 26 V HA -0.197 3.923 4.120 -0.000 0.000 0.241 26 V C 2.852 178.954 176.094 0.013 0.000 1.034 26 V CA 1.548 63.835 62.300 -0.022 0.000 1.021 26 V CB -1.429 30.389 31.823 -0.007 0.000 0.662 26 V HN 0.067 nan 8.190 nan 0.000 0.458 27 Q N 0.589 120.396 119.800 0.012 0.000 2.165 27 Q HA -0.348 3.992 4.340 -0.000 0.000 0.215 27 Q C 2.292 178.301 176.000 0.016 0.000 1.010 27 Q CA 2.305 58.132 55.803 0.040 0.000 0.896 27 Q CB -0.627 28.104 28.738 -0.012 0.000 0.956 27 Q HN 0.672 nan 8.270 nan 0.000 0.413 28 A N 0.797 123.604 122.820 -0.020 0.000 1.897 28 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 28 A C 2.115 179.677 177.584 -0.036 0.000 1.181 28 A CA 0.925 52.944 52.037 -0.029 0.000 0.620 28 A CB -0.557 18.420 19.000 -0.038 0.000 0.821 28 A HN 0.292 nan 8.150 nan 0.000 0.443 29 L N -1.264 119.928 121.223 -0.051 0.000 2.127 29 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 29 L C 2.776 179.679 176.870 0.056 0.000 1.089 29 L CA 1.249 56.066 54.840 -0.039 0.000 0.757 29 L CB -0.467 41.526 42.059 -0.110 0.000 0.899 29 L HN 0.459 nan 8.230 nan 0.000 0.434 30 M N -0.040 119.592 119.600 0.053 0.000 2.139 30 M HA -0.275 4.205 4.480 -0.000 0.000 0.260 30 M C 2.421 178.746 176.300 0.042 0.000 1.078 30 M CA 2.027 57.371 55.300 0.073 0.000 1.106 30 M CB -0.339 32.325 32.600 0.106 0.000 1.275 30 M HN 0.054 nan 8.290 nan 0.000 0.425 31 K N 0.751 121.165 120.400 0.023 0.000 2.127 31 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 31 K C 1.429 177.993 176.600 -0.060 0.000 1.050 31 K CA 2.136 58.418 56.287 -0.008 0.000 0.929 31 K CB -0.493 32.002 32.500 -0.007 0.000 0.715 31 K HN 0.424 nan 8.250 nan 0.000 0.457 32 I N 0.407 120.913 120.570 -0.107 0.000 2.286 32 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 32 I C 2.633 178.553 176.117 -0.329 0.000 1.104 32 I CA 0.962 62.095 61.300 -0.279 0.000 1.397 32 I CB -0.735 37.000 38.000 -0.442 0.000 1.072 32 I HN 0.347 nan 8.210 nan 0.000 0.417 33 A N 1.154 123.928 122.820 -0.077 0.000 1.851 33 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 33 A C 1.989 179.598 177.584 0.041 0.000 1.195 33 A CA 2.234 54.362 52.037 0.153 0.000 0.622 33 A CB -0.767 18.400 19.000 0.278 0.000 0.831 33 A HN 0.322 nan 8.150 nan 0.000 0.444 34 D N -0.652 119.761 120.400 0.021 0.000 2.205 34 D HA -0.235 4.404 4.640 -0.000 0.000 0.190 34 D C 1.923 178.219 176.300 -0.007 0.000 1.002 34 D CA 1.860 55.867 54.000 0.013 0.000 0.848 34 D CB -0.527 40.279 40.800 0.009 0.000 0.975 34 D HN 0.754 nan 8.370 nan 0.000 0.449 35 E N 0.107 120.284 120.200 -0.039 0.000 2.333 35 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 35 E C 1.756 178.326 176.600 -0.051 0.000 1.007 35 E CA 0.588 56.961 56.400 -0.045 0.000 0.845 35 E CB -0.060 29.603 29.700 -0.061 0.000 0.766 35 E HN 0.326 nan 8.360 nan 0.000 0.507 36 L N -0.610 120.573 121.223 -0.067 0.000 2.638 36 L HA 0.334 4.674 4.340 -0.000 0.000 0.232 36 L C 1.197 178.103 176.870 0.059 0.000 1.099 36 L CA 0.117 54.935 54.840 -0.037 0.000 0.883 36 L CB 0.611 42.582 42.059 -0.148 0.000 1.136 36 L HN 0.348 nan 8.230 nan 0.000 0.492 37 G N 1.827 110.672 108.800 0.075 0.000 2.484 37 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.225 37 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.225 37 G C 0.450 175.433 174.900 0.139 0.000 1.250 37 G CA 0.172 45.330 45.100 0.097 0.000 0.926 37 G HN 0.419 nan 8.290 nan 0.000 0.581 38 E N -0.334 119.939 120.200 0.121 0.000 2.347 38 E HA 0.321 4.671 4.350 -0.000 0.000 0.196 38 E C 1.293 177.941 176.600 0.081 0.000 1.008 38 E CA 1.274 57.737 56.400 0.105 0.000 0.852 38 E CB 0.782 30.542 29.700 0.101 0.000 0.783 38 E HN 1.087 nan 8.360 nan 0.000 0.505 39 I N 0.452 121.085 120.570 0.104 0.000 2.731 39 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 39 I C -1.873 174.312 176.117 0.114 0.000 1.421 39 I CA -1.242 60.066 61.300 0.014 0.000 1.071 39 I CB 1.142 39.049 38.000 -0.155 0.000 1.375 39 I HN 0.028 nan 8.210 nan 0.000 0.425 40 F N 5.264 125.204 119.950 -0.017 0.000 2.577 40 F HA 0.677 5.204 4.527 -0.000 0.000 0.318 40 F C -0.592 175.253 175.800 0.075 0.000 1.065 40 F CA -1.223 56.781 58.000 0.007 0.000 0.929 40 F CB 0.902 39.927 39.000 0.042 0.000 1.237 40 F HN 0.418 nan 8.300 nan 0.000 0.468 41 K N 1.611 122.140 120.400 0.216 0.000 2.382 41 K HA 0.393 4.712 4.320 -0.000 0.000 0.275 41 K C -1.880 174.956 176.600 0.395 0.000 1.009 41 K CA -0.060 56.344 56.287 0.195 0.000 0.970 41 K CB 0.482 33.052 32.500 0.117 0.000 0.934 41 K HN 0.730 nan 8.250 nan 0.000 0.479 42 F N 2.902 122.959 119.950 0.178 0.000 2.539 42 F HA 0.275 4.802 4.527 -0.000 0.000 0.328 42 F C -0.974 174.889 175.800 0.105 0.000 1.148 42 F CA -0.533 57.566 58.000 0.165 0.000 0.940 42 F CB 1.708 40.790 39.000 0.136 0.000 1.194 42 F HN 0.591 nan 8.300 nan 0.000 0.438 43 E N 4.742 124.806 120.200 -0.226 0.000 2.092 43 E HA 0.633 4.983 4.350 -0.000 0.000 0.271 43 E C -0.825 175.660 176.600 -0.192 0.000 0.919 43 E CA -0.647 55.686 56.400 -0.112 0.000 0.760 43 E CB 1.314 30.966 29.700 -0.079 0.000 1.106 43 E HN 0.734 nan 8.360 nan 0.000 0.408 44 A N 4.918 127.748 122.820 0.016 0.000 2.257 44 A HA 0.528 4.848 4.320 -0.000 0.000 0.289 44 A C -2.265 175.330 177.584 0.018 0.000 1.095 44 A CA -1.492 50.563 52.037 0.031 0.000 0.836 44 A CB 0.096 19.181 19.000 0.142 0.000 1.111 44 A HN 0.474 nan 8.150 nan 0.000 0.497 45 P HA 0.183 nan 4.420 nan 0.000 0.257 45 P C 0.941 178.266 177.300 0.041 0.000 1.189 45 P CA 1.917 65.034 63.100 0.028 0.000 0.780 45 P CB 0.115 31.832 31.700 0.028 0.000 0.772 46 G N 4.599 113.421 108.800 0.036 0.000 3.675 46 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.275 46 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.275 46 G C 0.149 175.074 174.900 0.042 0.000 1.648 46 G CA 0.087 45.210 45.100 0.038 0.000 1.093 46 G HN 0.837 nan 8.290 nan 0.000 0.617 47 R N 0.179 120.710 120.500 0.052 0.000 2.919 47 R HA 0.492 4.831 4.340 -0.000 0.000 0.271 47 R C 0.084 176.433 176.300 0.082 0.000 0.995 47 R CA 0.318 56.456 56.100 0.063 0.000 1.158 47 R CB 0.493 30.835 30.300 0.072 0.000 1.071 47 R HN 1.897 nan 8.270 nan 0.000 0.476 48 V N -0.793 119.178 119.914 0.094 0.000 2.915 48 V HA 0.495 4.615 4.120 -0.000 0.000 0.273 48 V C -1.408 174.744 176.094 0.097 0.000 1.538 48 V CA 0.343 62.709 62.300 0.109 0.000 0.946 48 V CB 1.897 33.761 31.823 0.070 0.000 1.183 48 V HN 1.243 nan 8.190 nan 0.000 0.446 49 T N 5.413 120.047 114.554 0.134 0.000 2.749 49 T HA 0.706 5.056 4.350 -0.000 0.000 0.310 49 T C -1.647 173.070 174.700 0.028 0.000 1.496 49 T CA -0.628 61.501 62.100 0.049 0.000 1.006 49 T CB 2.032 70.891 68.868 -0.014 0.000 1.457 49 T HN 0.983 nan 8.240 nan 0.000 0.497 50 R N 1.353 121.742 120.500 -0.185 0.000 2.476 50 R HA 0.539 4.879 4.340 -0.000 0.000 0.305 50 R C -1.625 174.405 176.300 -0.451 0.000 0.965 50 R CA -0.572 55.390 56.100 -0.230 0.000 0.867 50 R CB 1.286 31.461 30.300 -0.208 0.000 1.176 50 R HN 0.507 nan 8.270 nan 0.000 0.447 51 Y N 3.063 122.933 120.300 -0.715 0.000 2.326 51 Y HA 0.381 4.931 4.550 -0.000 0.000 0.337 51 Y C -0.233 175.315 175.900 -0.586 0.000 1.023 51 Y CA -0.527 57.074 58.100 -0.832 0.000 1.143 51 Y CB 1.112 38.715 38.460 -1.428 0.000 1.183 51 Y HN 0.353 nan 8.280 nan 0.000 0.485 52 L N 2.804 123.834 121.223 -0.321 0.000 2.343 52 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 52 L C 0.336 177.128 176.870 -0.130 0.000 0.996 52 L CA 0.291 55.002 54.840 -0.215 0.000 0.831 52 L CB 1.485 43.382 42.059 -0.270 0.000 1.232 52 L HN 0.736 nan 8.230 nan 0.000 0.413 53 S N -1.135 114.544 115.700 -0.036 0.000 2.589 53 S HA 0.089 4.559 4.470 -0.000 0.000 0.235 53 S C 0.540 175.166 174.600 0.043 0.000 1.051 53 S CA -0.122 58.081 58.200 0.005 0.000 0.978 53 S CB 0.486 63.719 63.200 0.055 0.000 0.929 53 S HN 0.563 nan 8.310 nan 0.000 0.523 54 S N 2.227 117.961 115.700 0.056 0.000 2.523 54 S HA 0.274 4.744 4.470 -0.000 0.000 0.275 54 S C 1.044 175.698 174.600 0.090 0.000 1.281 54 S CA -0.526 57.725 58.200 0.086 0.000 1.050 54 S CB 1.122 64.374 63.200 0.088 0.000 0.937 54 S HN 0.166 nan 8.310 nan 0.000 0.492 55 Q N 3.111 122.991 119.800 0.133 0.000 2.142 55 Q HA -0.302 4.038 4.340 -0.000 0.000 0.213 55 Q C 2.265 178.336 176.000 0.118 0.000 1.004 55 Q CA 2.681 58.573 55.803 0.148 0.000 0.883 55 Q CB -0.395 28.445 28.738 0.170 0.000 0.939 55 Q HN 1.011 nan 8.270 nan 0.000 0.413 56 R N -0.680 119.880 120.500 0.100 0.000 2.096 56 R HA -0.159 4.181 4.340 -0.000 0.000 0.240 56 R C 2.133 178.486 176.300 0.089 0.000 1.139 56 R CA 1.888 58.043 56.100 0.092 0.000 0.952 56 R CB -0.544 29.805 30.300 0.081 0.000 0.854 56 R HN 0.197 nan 8.270 nan 0.000 0.436 57 L N 0.323 121.590 121.223 0.073 0.000 2.202 57 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 57 L C 2.517 179.392 176.870 0.008 0.000 1.083 57 L CA 0.827 55.698 54.840 0.051 0.000 0.790 57 L CB -0.893 41.188 42.059 0.036 0.000 0.942 57 L HN 0.233 nan 8.230 nan 0.000 0.452 58 I N 1.156 121.731 120.570 0.007 0.000 2.069 58 I HA -0.364 3.806 4.170 -0.000 0.000 0.237 58 I C 2.588 178.675 176.117 -0.050 0.000 1.053 58 I CA 1.670 62.952 61.300 -0.031 0.000 1.311 58 I CB -1.112 36.899 38.000 0.018 0.000 1.030 58 I HN 0.397 nan 8.210 nan 0.000 0.398 59 K N 1.222 121.631 120.400 0.014 0.000 2.049 59 K HA -0.284 4.036 4.320 -0.000 0.000 0.219 59 K C 1.868 178.510 176.600 0.071 0.000 1.056 59 K CA 2.474 58.798 56.287 0.062 0.000 0.946 59 K CB -0.895 31.813 32.500 0.346 0.000 0.723 59 K HN 0.313 nan 8.250 nan 0.000 0.453 60 E N 0.095 120.370 120.200 0.124 0.000 2.273 60 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 60 E C 1.830 178.621 176.600 0.317 0.000 1.002 60 E CA 1.091 57.603 56.400 0.187 0.000 0.828 60 E CB -0.086 29.720 29.700 0.176 0.000 0.747 60 E HN 0.600 nan 8.360 nan 0.000 0.491 61 A N -0.072 122.819 122.820 0.118 0.000 1.920 61 A HA -0.024 4.296 4.320 -0.000 0.000 0.209 61 A C 1.689 179.395 177.584 0.203 0.000 1.229 61 A CA -0.019 51.994 52.037 -0.041 0.000 0.671 61 A CB -0.233 18.541 19.000 -0.376 0.000 0.886 61 A HN 0.310 nan 8.150 nan 0.000 0.461 62 C N 2.166 121.453 119.300 -0.021 0.000 3.191 62 C HA 0.111 4.571 4.460 -0.000 0.000 0.486 62 C C 0.146 175.118 174.990 -0.030 0.000 1.321 62 C CA 0.659 59.586 59.018 -0.153 0.000 1.305 62 C CB -2.669 24.642 27.740 -0.715 0.000 1.514 62 C HN 0.462 nan 8.230 nan 0.000 0.620 63 D N -0.550 119.946 120.400 0.159 0.000 2.389 63 D HA 0.147 4.787 4.640 -0.000 0.000 0.256 63 D C 0.690 177.006 176.300 0.027 0.000 1.239 63 D CA -0.308 53.762 54.000 0.116 0.000 0.925 63 D CB 0.637 41.505 40.800 0.113 0.000 1.145 63 D HN 0.292 nan 8.370 nan 0.000 0.542 64 E N 0.880 121.092 120.200 0.020 0.000 2.331 64 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 64 E C 1.251 177.809 176.600 -0.070 0.000 1.008 64 E CA 0.934 57.322 56.400 -0.021 0.000 0.843 64 E CB 0.351 30.049 29.700 -0.003 0.000 0.761 64 E HN 0.400 nan 8.360 nan 0.000 0.507 65 S N -0.033 115.614 115.700 -0.087 0.000 2.383 65 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 65 S C 1.721 176.189 174.600 -0.220 0.000 1.026 65 S CA 0.937 59.069 58.200 -0.114 0.000 0.981 65 S CB 0.020 63.163 63.200 -0.095 0.000 0.818 65 S HN 0.242 nan 8.310 nan 0.000 0.472 66 R N -0.636 119.637 120.500 -0.379 0.000 2.167 66 R HA 0.296 4.636 4.340 -0.000 0.000 0.201 66 R C -0.702 174.999 176.300 -0.997 0.000 1.024 66 R CA 0.489 56.138 56.100 -0.752 0.000 1.053 66 R CB 0.301 29.976 30.300 -1.040 0.000 0.987 66 R HN 0.265 nan 8.270 nan 0.000 0.493 67 F N 0.265 120.126 119.950 -0.148 0.000 2.561 67 F HA 0.288 4.815 4.527 -0.000 0.000 0.313 67 F C -0.259 175.398 175.800 -0.238 0.000 1.126 67 F CA -1.951 55.901 58.000 -0.247 0.000 0.918 67 F CB 1.416 40.323 39.000 -0.155 0.000 1.199 67 F HN -0.229 nan 8.300 nan 0.000 0.444 68 D N 1.692 121.958 120.400 -0.224 0.000 2.340 68 D HA 0.178 4.818 4.640 -0.000 0.000 0.251 68 D C -0.444 175.914 176.300 0.098 0.000 1.080 68 D CA -0.639 53.302 54.000 -0.097 0.000 0.971 68 D CB 1.174 41.940 40.800 -0.055 0.000 1.137 68 D HN 0.543 nan 8.370 nan 0.000 0.475 69 K N 1.692 122.119 120.400 0.046 0.000 2.491 69 K HA -0.065 4.255 4.320 -0.000 0.000 0.279 69 K C -0.415 176.288 176.600 0.173 0.000 1.026 69 K CA -0.010 56.293 56.287 0.027 0.000 1.070 69 K CB 0.133 32.514 32.500 -0.198 0.000 0.887 69 K HN 0.384 nan 8.250 nan 0.000 0.481 70 N N 3.545 122.312 118.700 0.111 0.000 2.430 70 N HA 0.249 4.989 4.740 -0.000 0.000 0.298 70 N C -1.540 173.724 175.510 -0.409 0.000 1.130 70 N CA -0.750 52.222 53.050 -0.131 0.000 0.894 70 N CB 0.885 39.394 38.487 0.035 0.000 1.209 70 N HN 0.468 nan 8.380 nan 0.000 0.503 71 L N 2.530 123.273 121.223 -0.801 0.000 2.312 71 L HA 0.307 4.647 4.340 -0.000 0.000 0.287 71 L C 0.194 176.859 176.870 -0.343 0.000 1.091 71 L CA -0.021 54.404 54.840 -0.692 0.000 0.846 71 L CB -0.091 41.334 42.059 -1.057 0.000 1.219 71 L HN 0.709 nan 8.230 nan 0.000 0.439 72 S N 1.580 117.125 115.700 -0.258 0.000 2.600 72 S HA 0.091 4.561 4.470 -0.000 0.000 0.265 72 S C 0.975 175.444 174.600 -0.219 0.000 1.325 72 S CA -0.474 57.609 58.200 -0.195 0.000 1.002 72 S CB 0.803 63.903 63.200 -0.166 0.000 0.921 72 S HN 0.603 nan 8.310 nan 0.000 0.554 73 Q N 1.175 120.860 119.800 -0.193 0.000 2.181 73 Q HA -0.077 4.263 4.340 -0.000 0.000 0.205 73 Q C 2.147 177.939 176.000 -0.346 0.000 0.980 73 Q CA 2.041 57.666 55.803 -0.296 0.000 0.862 73 Q CB -0.994 27.631 28.738 -0.189 0.000 0.905 73 Q HN 0.916 nan 8.270 nan 0.000 0.429 74 A N -0.069 122.660 122.820 -0.152 0.000 1.877 74 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 74 A C 2.010 179.519 177.584 -0.125 0.000 1.186 74 A CA 1.542 53.541 52.037 -0.064 0.000 0.620 74 A CB -0.757 18.231 19.000 -0.020 0.000 0.822 74 A HN 0.450 nan 8.150 nan 0.000 0.443 75 L N -0.279 120.841 121.223 -0.171 0.000 2.141 75 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 75 L C 2.443 179.159 176.870 -0.257 0.000 1.094 75 L CA 1.505 56.227 54.840 -0.198 0.000 0.763 75 L CB -0.543 41.410 42.059 -0.177 0.000 0.908 75 L HN 0.341 nan 8.230 nan 0.000 0.437 76 K N 0.119 120.332 120.400 -0.312 0.000 2.032 76 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 76 K C 2.080 178.500 176.600 -0.300 0.000 1.048 76 K CA 1.520 57.613 56.287 -0.323 0.000 0.927 76 K CB -0.543 31.723 32.500 -0.391 0.000 0.712 76 K HN 0.144 nan 8.250 nan 0.000 0.441 77 F N 1.352 121.249 119.950 -0.087 0.000 2.269 77 F HA -0.113 4.414 4.527 -0.000 0.000 0.301 77 F C 2.289 178.005 175.800 -0.141 0.000 1.082 77 F CA 0.583 58.549 58.000 -0.057 0.000 1.360 77 F CB -0.816 38.164 39.000 -0.033 0.000 1.041 77 F HN -0.239 nan 8.300 nan 0.000 0.512 78 V N -0.759 119.056 119.914 -0.164 0.000 3.041 78 V HA -0.119 4.001 4.120 -0.000 0.000 0.260 78 V C 2.329 177.919 176.094 -0.839 0.000 1.105 78 V CA 0.812 62.734 62.300 -0.629 0.000 1.125 78 V CB -0.839 30.689 31.823 -0.491 0.000 0.730 78 V HN 0.156 nan 8.190 nan 0.000 0.479 79 R N 0.882 121.129 120.500 -0.422 0.000 2.113 79 R HA -0.231 4.109 4.340 -0.000 0.000 0.244 79 R C 1.995 178.130 176.300 -0.275 0.000 1.142 79 R CA 2.203 58.103 56.100 -0.334 0.000 0.953 79 R CB -0.425 29.761 30.300 -0.189 0.000 0.860 79 R HN 0.462 nan 8.270 nan 0.000 0.438 80 D N -0.858 119.468 120.400 -0.123 0.000 2.254 80 D HA -0.215 4.425 4.640 -0.000 0.000 0.201 80 D C 1.289 177.644 176.300 0.092 0.000 0.998 80 D CA 1.688 55.734 54.000 0.076 0.000 0.885 80 D CB -0.070 40.922 40.800 0.319 0.000 0.915 80 D HN 0.532 nan 8.370 nan 0.000 0.460 81 F N -3.226 116.744 119.950 0.034 0.000 2.778 81 F HA 0.584 5.111 4.527 -0.000 0.000 0.314 81 F C 1.730 177.615 175.800 0.141 0.000 1.073 81 F CA -0.157 57.873 58.000 0.050 0.000 1.218 81 F CB -0.051 38.901 39.000 -0.079 0.000 1.037 81 F HN -0.095 nan 8.300 nan 0.000 0.594 82 A N 0.994 123.711 122.820 -0.172 0.000 2.220 82 A HA 0.591 4.911 4.320 -0.000 0.000 0.211 82 A C 1.805 179.113 177.584 -0.460 0.000 1.176 82 A CA 0.603 52.581 52.037 -0.099 0.000 0.834 82 A CB -1.158 17.715 19.000 -0.210 0.000 0.868 82 A HN 0.783 nan 8.150 nan 0.000 0.488 83 G N 1.159 109.463 108.800 -0.826 0.000 2.574 83 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.282 83 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.282 83 G C 0.221 174.688 174.900 -0.722 0.000 1.257 83 G CA 0.569 44.751 45.100 -1.529 0.000 0.956 83 G HN 0.900 nan 8.290 nan 0.000 0.560 84 D N 1.359 121.456 120.400 -0.506 0.000 2.395 84 D HA 0.402 5.042 4.640 -0.000 0.000 0.226 84 D C 1.393 177.726 176.300 0.055 0.000 1.146 84 D CA 0.984 54.932 54.000 -0.087 0.000 0.830 84 D CB -0.735 40.104 40.800 0.066 0.000 0.958 84 D HN 1.000 nan 8.370 nan 0.000 0.501 85 G N 0.539 109.366 108.800 0.044 0.000 3.077 85 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.259 85 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.259 85 G C 0.878 175.902 174.900 0.206 0.000 1.268 85 G CA -0.384 44.830 45.100 0.190 0.000 0.944 85 G HN 0.216 nan 8.290 nan 0.000 0.632 86 L N -0.866 120.507 121.223 0.249 0.000 2.079 86 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 86 L C 2.417 179.396 176.870 0.182 0.000 1.081 86 L CA 1.507 56.509 54.840 0.271 0.000 0.752 86 L CB -0.743 41.444 42.059 0.214 0.000 0.896 86 L HN 0.571 nan 8.230 nan 0.000 0.433 87 F N -0.764 119.155 119.950 -0.052 0.000 2.335 87 F HA -0.084 4.443 4.527 -0.000 0.000 0.296 87 F C 2.177 177.873 175.800 -0.174 0.000 1.091 87 F CA 1.478 59.405 58.000 -0.122 0.000 1.399 87 F CB -0.112 38.799 39.000 -0.147 0.000 1.067 87 F HN 0.141 nan 8.300 nan 0.000 0.520 88 T N -2.512 112.093 114.554 0.086 0.000 3.023 88 T HA 0.167 4.517 4.350 -0.000 0.000 0.253 88 T C 0.762 175.337 174.700 -0.208 0.000 1.038 88 T CA 0.312 62.359 62.100 -0.088 0.000 0.962 88 T CB -0.497 68.285 68.868 -0.143 0.000 1.018 88 T HN 0.138 nan 8.240 nan 0.000 0.521 89 S N 0.092 115.725 115.700 -0.111 0.000 2.616 89 S HA 0.560 5.030 4.470 -0.000 0.000 0.277 89 S C -0.507 174.015 174.600 -0.130 0.000 1.234 89 S CA -1.116 57.058 58.200 -0.042 0.000 1.028 89 S CB 0.811 64.105 63.200 0.157 0.000 0.988 89 S HN 0.423 nan 8.310 nan 0.000 0.522 90 W N 0.957 122.220 121.300 -0.062 0.000 2.049 90 W HA 0.265 4.925 4.660 -0.000 0.000 0.356 90 W C 1.952 178.344 176.519 -0.212 0.000 1.323 90 W CA -0.092 57.178 57.345 -0.126 0.000 1.336 90 W CB 0.166 29.589 29.460 -0.062 0.000 1.176 90 W HN 0.741 nan 8.180 nan 0.000 0.623 91 T N -0.051 114.478 114.554 -0.042 0.000 2.701 91 T HA -0.192 4.158 4.350 -0.000 0.000 0.263 91 T C 0.583 175.267 174.700 -0.027 0.000 1.040 91 T CA 1.264 63.098 62.100 -0.444 0.000 1.147 91 T CB -0.451 68.022 68.868 -0.659 0.000 0.865 91 T HN 0.291 nan 8.240 nan 0.000 0.426 92 H N 1.386 120.563 119.070 0.178 0.000 2.672 92 H HA 0.396 4.952 4.556 -0.000 0.000 0.262 92 H C 0.073 175.519 175.328 0.197 0.000 1.577 92 H CA -0.274 55.890 56.048 0.194 0.000 1.183 92 H CB -0.040 29.800 29.762 0.129 0.000 1.546 92 H HN 0.387 nan 8.280 nan 0.000 0.502 93 E N 0.490 120.905 120.200 0.358 0.000 2.256 93 E HA 0.323 4.673 4.350 -0.000 0.000 0.268 93 E C 0.999 177.772 176.600 0.288 0.000 0.877 93 E CA -0.487 56.084 56.400 0.286 0.000 0.757 93 E CB 1.023 30.911 29.700 0.313 0.000 1.183 93 E HN 0.252 nan 8.360 nan 0.000 0.418 94 K N 3.615 124.137 120.400 0.205 0.000 2.049 94 K HA -0.305 4.015 4.320 -0.000 0.000 0.219 94 K C 1.399 178.104 176.600 0.174 0.000 1.056 94 K CA 2.733 59.120 56.287 0.166 0.000 0.946 94 K CB -1.495 31.078 32.500 0.122 0.000 0.723 94 K HN 0.706 nan 8.250 nan 0.000 0.453 95 N N -1.481 117.335 118.700 0.194 0.000 2.459 95 N HA 0.016 4.756 4.740 -0.000 0.000 0.181 95 N C 1.348 176.976 175.510 0.197 0.000 1.046 95 N CA 1.000 54.157 53.050 0.178 0.000 0.904 95 N CB -0.147 38.452 38.487 0.186 0.000 0.964 95 N HN 0.704 nan 8.380 nan 0.000 0.444 96 W N 2.323 123.695 121.300 0.120 0.000 2.282 96 W HA -0.218 4.442 4.660 -0.000 0.000 0.325 96 W C 2.308 178.914 176.519 0.145 0.000 1.211 96 W CA 1.510 58.926 57.345 0.119 0.000 1.209 96 W CB -0.822 28.694 29.460 0.094 0.000 1.185 96 W HN -0.168 nan 8.180 nan 0.000 0.454 97 K N 0.871 120.977 120.400 -0.490 0.000 2.034 97 K HA -0.311 4.009 4.320 -0.000 0.000 0.214 97 K C 2.299 178.726 176.600 -0.287 0.000 1.051 97 K CA 2.678 58.588 56.287 -0.629 0.000 0.931 97 K CB -0.769 31.590 32.500 -0.234 0.000 0.715 97 K HN 0.209 nan 8.250 nan 0.000 0.446 98 K N -0.482 119.856 120.400 -0.103 0.000 2.015 98 K HA -0.243 4.077 4.320 -0.000 0.000 0.220 98 K C 1.861 178.432 176.600 -0.048 0.000 1.055 98 K CA 2.138 58.402 56.287 -0.039 0.000 0.951 98 K CB -0.509 32.004 32.500 0.022 0.000 0.725 98 K HN 0.248 nan 8.250 nan 0.000 0.449 99 A N 0.672 123.468 122.820 -0.039 0.000 2.119 99 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 99 A C 2.062 179.621 177.584 -0.040 0.000 1.153 99 A CA 1.235 53.276 52.037 0.006 0.000 0.692 99 A CB -0.760 18.295 19.000 0.090 0.000 0.799 99 A HN 0.622 nan 8.150 nan 0.000 0.458 100 H N 1.537 120.403 119.070 -0.339 0.000 2.261 100 H HA -0.111 4.445 4.556 -0.000 0.000 0.301 100 H C 1.716 176.934 175.328 -0.184 0.000 1.067 100 H CA 1.947 57.770 56.048 -0.375 0.000 1.297 100 H CB -0.324 28.912 29.762 -0.876 0.000 1.377 100 H HN 0.429 nan 8.280 nan 0.000 0.492 101 N N 1.458 120.260 118.700 0.171 0.000 2.018 101 N HA -0.165 4.575 4.740 -0.000 0.000 0.196 101 N C 2.366 177.904 175.510 0.048 0.000 1.043 101 N CA 1.638 54.758 53.050 0.117 0.000 0.856 101 N CB -0.560 37.945 38.487 0.030 0.000 1.042 101 N HN 0.445 nan 8.380 nan 0.000 0.423 102 I N 0.703 121.290 120.570 0.028 0.000 2.236 102 I HA -0.240 3.930 4.170 -0.000 0.000 0.249 102 I C 1.786 177.926 176.117 0.039 0.000 1.102 102 I CA 1.154 62.478 61.300 0.040 0.000 1.365 102 I CB -0.262 37.761 38.000 0.039 0.000 1.051 102 I HN 0.120 nan 8.210 nan 0.000 0.420 103 L N -0.562 120.668 121.223 0.011 0.000 2.408 103 L HA 0.023 4.363 4.340 -0.000 0.000 0.215 103 L C 2.266 179.149 176.870 0.021 0.000 1.081 103 L CA 0.782 55.619 54.840 -0.005 0.000 0.840 103 L CB -1.044 41.044 42.059 0.048 0.000 1.002 103 L HN 0.218 nan 8.230 nan 0.000 0.468 104 L N 1.908 123.132 121.223 0.002 0.000 2.085 104 L HA -0.181 4.159 4.340 -0.000 0.000 0.218 104 L C -0.539 176.373 176.870 0.069 0.000 1.080 104 L CA 2.312 57.171 54.840 0.031 0.000 0.776 104 L CB -1.784 40.255 42.059 -0.035 0.000 0.891 104 L HN 0.136 nan 8.230 nan 0.000 0.437 105 P HA -0.171 nan 4.420 nan 0.000 0.218 105 P C 1.741 178.926 177.300 -0.192 0.000 1.146 105 P CA 1.692 64.754 63.100 -0.062 0.000 0.820 105 P CB -0.186 31.483 31.700 -0.052 0.000 0.778 106 S N -2.289 113.224 115.700 -0.311 0.000 2.607 106 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 106 S C 0.324 174.511 174.600 -0.688 0.000 0.969 106 S CA 0.272 58.123 58.200 -0.580 0.000 0.927 106 S CB -0.639 62.106 63.200 -0.758 0.000 0.772 106 S HN 0.070 nan 8.310 nan 0.000 0.533 107 F N 1.283 121.250 119.950 0.029 0.000 2.619 107 F HA 0.310 4.836 4.527 -0.000 0.000 0.382 107 F C 0.534 176.372 175.800 0.064 0.000 1.466 107 F CA -0.795 57.274 58.000 0.114 0.000 1.137 107 F CB 0.144 39.193 39.000 0.082 0.000 1.205 107 F HN -0.010 nan 8.300 nan 0.000 0.525 108 S N -1.567 114.184 115.700 0.084 0.000 2.713 108 S HA 0.326 4.796 4.470 -0.000 0.000 0.283 108 S C 1.068 175.690 174.600 0.036 0.000 1.161 108 S CA -0.526 57.703 58.200 0.048 0.000 0.999 108 S CB 1.885 65.078 63.200 -0.013 0.000 1.039 108 S HN 0.322 nan 8.310 nan 0.000 0.548 109 Q N 0.360 120.172 119.800 0.021 0.000 2.096 109 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 109 Q C 2.068 177.994 176.000 -0.123 0.000 0.982 109 Q CA 2.053 57.855 55.803 -0.003 0.000 0.850 109 Q CB -0.429 28.304 28.738 -0.009 0.000 0.901 109 Q HN 0.856 nan 8.270 nan 0.000 0.422 110 Q N -0.772 118.941 119.800 -0.145 0.000 2.167 110 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 110 Q C 1.903 177.759 176.000 -0.241 0.000 0.970 110 Q CA 1.318 56.999 55.803 -0.203 0.000 0.855 110 Q CB -0.207 28.434 28.738 -0.161 0.000 0.911 110 Q HN 0.464 nan 8.270 nan 0.000 0.438 111 A N 0.435 123.107 122.820 -0.246 0.000 1.858 111 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 111 A C 1.946 179.238 177.584 -0.487 0.000 1.190 111 A CA 1.511 53.253 52.037 -0.491 0.000 0.617 111 A CB -0.518 18.228 19.000 -0.424 0.000 0.827 111 A HN 0.244 nan 8.150 nan 0.000 0.443 112 M N 0.163 119.740 119.600 -0.039 0.000 2.204 112 M HA -0.256 4.224 4.480 -0.000 0.000 0.255 112 M C 1.893 178.332 176.300 0.231 0.000 1.073 112 M CA 2.055 57.496 55.300 0.235 0.000 1.084 112 M CB -1.021 31.740 32.600 0.267 0.000 1.289 112 M HN 0.460 nan 8.290 nan 0.000 0.419 113 K N -1.278 119.074 120.400 -0.080 0.000 2.113 113 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 113 K C 1.987 178.579 176.600 -0.014 0.000 1.047 113 K CA 1.355 57.526 56.287 -0.193 0.000 0.928 113 K CB -0.736 31.435 32.500 -0.550 0.000 0.716 113 K HN 0.590 nan 8.250 nan 0.000 0.446 114 G N 0.194 108.906 108.800 -0.146 0.000 2.402 114 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 114 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 114 G C 1.088 175.991 174.900 0.005 0.000 1.162 114 G CA 0.588 45.598 45.100 -0.150 0.000 0.777 114 G HN 0.181 nan 8.290 nan 0.000 0.539 115 Y N 0.157 120.553 120.300 0.161 0.000 2.200 115 Y HA -0.063 4.487 4.550 -0.000 0.000 0.290 115 Y C 2.597 178.640 175.900 0.237 0.000 1.137 115 Y CA 0.555 58.783 58.100 0.213 0.000 1.163 115 Y CB -1.117 37.541 38.460 0.329 0.000 0.988 115 Y HN 0.310 nan 8.280 nan 0.000 0.518 116 H N 0.651 119.930 119.070 0.349 0.000 2.407 116 H HA -0.305 4.251 4.556 -0.000 0.000 0.293 116 H C 2.104 177.551 175.328 0.198 0.000 1.122 116 H CA 1.690 57.929 56.048 0.319 0.000 1.232 116 H CB -0.327 29.698 29.762 0.439 0.000 1.361 116 H HN 0.365 nan 8.280 nan 0.000 0.498 117 A N 0.691 123.726 122.820 0.358 0.000 1.859 117 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 117 A C 2.858 180.530 177.584 0.147 0.000 1.198 117 A CA 2.573 54.748 52.037 0.231 0.000 0.629 117 A CB -0.820 18.279 19.000 0.164 0.000 0.830 117 A HN 0.513 nan 8.150 nan 0.000 0.446 118 M N -1.414 118.281 119.600 0.158 0.000 2.160 118 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 118 M C 2.355 178.708 176.300 0.090 0.000 1.073 118 M CA 1.253 56.630 55.300 0.128 0.000 1.142 118 M CB -0.460 32.239 32.600 0.164 0.000 1.358 118 M HN 0.342 nan 8.290 nan 0.000 0.422 119 M N -0.159 119.490 119.600 0.082 0.000 2.164 119 M HA -0.272 4.208 4.480 -0.000 0.000 0.251 119 M C 2.009 178.263 176.300 -0.077 0.000 1.087 119 M CA 1.402 56.690 55.300 -0.019 0.000 1.071 119 M CB -0.896 31.636 32.600 -0.113 0.000 1.347 119 M HN 0.185 nan 8.290 nan 0.000 0.399 120 V N 0.004 119.868 119.914 -0.084 0.000 2.725 120 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 120 V C 2.115 178.182 176.094 -0.046 0.000 1.058 120 V CA 1.719 63.964 62.300 -0.092 0.000 1.080 120 V CB -0.564 31.222 31.823 -0.061 0.000 0.713 120 V HN 0.517 nan 8.190 nan 0.000 0.465 121 D N 0.350 120.747 120.400 -0.004 0.000 2.264 121 D HA -0.162 4.478 4.640 -0.000 0.000 0.208 121 D C 1.870 178.164 176.300 -0.011 0.000 0.966 121 D CA 1.155 55.157 54.000 0.004 0.000 0.864 121 D CB 0.188 41.010 40.800 0.038 0.000 0.933 121 D HN 0.340 nan 8.370 nan 0.000 0.499 122 I N 1.645 122.213 120.570 -0.005 0.000 2.364 122 I HA -0.033 4.137 4.170 -0.000 0.000 0.241 122 I C 2.879 178.918 176.117 -0.131 0.000 1.082 122 I CA 0.834 62.137 61.300 0.005 0.000 1.401 122 I CB -1.705 36.363 38.000 0.113 0.000 1.126 122 I HN -0.042 nan 8.210 nan 0.000 0.429 123 A N 0.776 123.520 122.820 -0.127 0.000 2.104 123 A HA -0.177 4.143 4.320 -0.000 0.000 0.223 123 A C 2.521 179.948 177.584 -0.262 0.000 1.164 123 A CA 2.065 53.985 52.037 -0.195 0.000 0.659 123 A CB -0.901 18.008 19.000 -0.151 0.000 0.808 123 A HN 0.294 nan 8.150 nan 0.000 0.465 124 V N -0.963 118.818 119.914 -0.222 0.000 2.374 124 V HA -0.197 3.923 4.120 -0.000 0.000 0.241 124 V C 2.491 178.402 176.094 -0.304 0.000 1.034 124 V CA 1.550 63.720 62.300 -0.217 0.000 1.037 124 V CB -0.747 31.002 31.823 -0.123 0.000 0.682 124 V HN 0.593 nan 8.190 nan 0.000 0.463 125 Q N -0.229 119.368 119.800 -0.339 0.000 2.118 125 Q HA -0.280 4.060 4.340 -0.000 0.000 0.211 125 Q C 2.254 177.719 176.000 -0.891 0.000 0.998 125 Q CA 2.215 57.715 55.803 -0.505 0.000 0.872 125 Q CB -0.436 28.013 28.738 -0.482 0.000 0.925 125 Q HN 0.529 nan 8.270 nan 0.000 0.414 126 L N 0.305 120.824 121.223 -1.172 0.000 1.910 126 L HA -0.219 4.121 4.340 -0.000 0.000 0.221 126 L C 2.333 178.700 176.870 -0.838 0.000 1.084 126 L CA 1.535 55.629 54.840 -1.243 0.000 0.779 126 L CB -0.881 40.611 42.059 -0.945 0.000 0.888 126 L HN 0.117 nan 8.230 nan 0.000 0.432 127 V N 0.675 120.244 119.914 -0.576 0.000 2.313 127 V HA -0.447 3.673 4.120 -0.000 0.000 0.261 127 V C 2.694 178.783 176.094 -0.008 0.000 1.096 127 V CA 2.714 64.932 62.300 -0.137 0.000 1.090 127 V CB -0.864 30.881 31.823 -0.131 0.000 0.683 127 V HN 0.694 nan 8.190 nan 0.000 0.452 128 Q N -0.813 118.884 119.800 -0.172 0.000 2.212 128 Q HA -0.111 4.229 4.340 -0.000 0.000 0.199 128 Q C 2.315 178.282 176.000 -0.055 0.000 0.950 128 Q CA 0.899 56.659 55.803 -0.072 0.000 0.863 128 Q CB -0.352 28.323 28.738 -0.105 0.000 0.944 128 Q HN 0.553 nan 8.270 nan 0.000 0.465 129 K N 0.858 121.150 120.400 -0.180 0.000 2.034 129 K HA -0.212 4.108 4.320 -0.000 0.000 0.214 129 K C 1.626 178.325 176.600 0.165 0.000 1.051 129 K CA 1.796 58.044 56.287 -0.065 0.000 0.931 129 K CB -0.115 32.310 32.500 -0.126 0.000 0.715 129 K HN 0.284 nan 8.250 nan 0.000 0.446 130 W N 1.714 122.943 121.300 -0.119 0.000 2.332 130 W HA -0.141 4.519 4.660 -0.000 0.000 0.321 130 W C 2.165 178.685 176.519 0.001 0.000 1.219 130 W CA 0.698 57.939 57.345 -0.174 0.000 1.277 130 W CB -1.097 28.049 29.460 -0.523 0.000 1.161 130 W HN 0.226 nan 8.180 nan 0.000 0.476 131 E N 0.132 120.593 120.200 0.436 0.000 2.219 131 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 131 E C 1.723 178.418 176.600 0.158 0.000 0.998 131 E CA 1.221 57.814 56.400 0.322 0.000 0.818 131 E CB -0.450 29.385 29.700 0.226 0.000 0.741 131 E HN 0.435 nan 8.360 nan 0.000 0.477 132 R N 0.315 120.882 120.500 0.112 0.000 2.320 132 R HA 0.091 4.431 4.340 -0.000 0.000 0.211 132 R C -0.003 176.324 176.300 0.045 0.000 0.931 132 R CA -0.141 55.995 56.100 0.059 0.000 1.071 132 R CB 0.117 30.434 30.300 0.027 0.000 1.025 132 R HN -0.041 nan 8.270 nan 0.000 0.495 133 L N 3.302 124.555 121.223 0.051 0.000 2.281 133 L HA 0.094 4.434 4.340 -0.000 0.000 0.285 133 L C 0.629 177.503 176.870 0.007 0.000 1.074 133 L CA -0.506 54.340 54.840 0.010 0.000 0.817 133 L CB 0.320 42.359 42.059 -0.033 0.000 1.168 133 L HN 0.187 nan 8.230 nan 0.000 0.434 134 N N 2.677 121.378 118.700 0.002 0.000 2.235 134 N HA 0.026 4.766 4.740 -0.000 0.000 0.231 134 N C 0.953 176.459 175.510 -0.007 0.000 1.330 134 N CA 0.236 53.288 53.050 0.003 0.000 0.898 134 N CB 0.637 39.128 38.487 0.006 0.000 1.151 134 N HN 0.563 nan 8.380 nan 0.000 0.472 135 A N 0.748 123.567 122.820 -0.001 0.000 1.845 135 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 135 A C 1.777 179.356 177.584 -0.009 0.000 1.195 135 A CA 1.989 54.022 52.037 -0.006 0.000 0.616 135 A CB -0.919 18.082 19.000 0.002 0.000 0.832 135 A HN 0.900 nan 8.150 nan 0.000 0.443 136 D N 0.977 121.381 120.400 0.005 0.000 2.191 136 D HA -0.216 4.424 4.640 -0.000 0.000 0.190 136 D C 0.439 176.758 176.300 0.031 0.000 1.007 136 D CA 1.287 55.300 54.000 0.021 0.000 0.865 136 D CB -1.044 39.773 40.800 0.028 0.000 0.929 136 D HN 0.662 nan 8.370 nan 0.000 0.447 137 E N 0.660 120.863 120.200 0.005 0.000 2.442 137 E HA 0.158 4.508 4.350 -0.000 0.000 0.262 137 E C 0.055 176.611 176.600 -0.072 0.000 1.004 137 E CA 0.290 56.674 56.400 -0.026 0.000 0.928 137 E CB 0.344 30.005 29.700 -0.065 0.000 0.937 137 E HN 0.585 nan 8.360 nan 0.000 0.446 138 H N 0.111 119.086 119.070 -0.158 0.000 2.907 138 H HA 0.659 5.215 4.556 -0.000 0.000 0.361 138 H C -0.664 174.524 175.328 -0.233 0.000 1.194 138 H CA -1.234 54.656 56.048 -0.264 0.000 1.152 138 H CB 0.976 30.589 29.762 -0.247 0.000 1.867 138 H HN 0.484 nan 8.280 nan 0.000 0.561 139 I N -1.000 119.319 120.570 -0.419 0.000 2.603 139 I HA 0.482 4.652 4.170 -0.000 0.000 0.300 139 I C -1.027 174.908 176.117 -0.304 0.000 1.017 139 I CA -0.992 60.039 61.300 -0.448 0.000 1.098 139 I CB 2.544 40.132 38.000 -0.686 0.000 1.279 139 I HN 0.728 nan 8.210 nan 0.000 0.437 140 E N 5.003 125.067 120.200 -0.227 0.000 1.993 140 E HA 0.213 4.563 4.350 -0.000 0.000 0.271 140 E C 0.868 177.338 176.600 -0.218 0.000 1.008 140 E CA -0.582 55.715 56.400 -0.172 0.000 0.814 140 E CB 1.704 31.347 29.700 -0.095 0.000 1.098 140 E HN 0.588 nan 8.360 nan 0.000 0.407 141 V N 5.197 124.860 119.914 -0.418 0.000 2.265 141 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 141 V C -0.590 175.371 176.094 -0.222 0.000 1.024 141 V CA 2.362 64.383 62.300 -0.464 0.000 1.038 141 V CB -1.230 29.966 31.823 -1.044 0.000 0.675 141 V HN 0.647 nan 8.190 nan 0.000 0.485 142 P HA -0.117 nan 4.420 nan 0.000 0.218 142 P C 1.361 178.610 177.300 -0.086 0.000 1.149 142 P CA 1.525 64.550 63.100 -0.124 0.000 0.817 142 P CB -0.032 31.582 31.700 -0.145 0.000 0.785 143 E N 0.534 120.682 120.200 -0.088 0.000 2.068 143 E HA -0.223 4.127 4.350 -0.000 0.000 0.207 143 E C 1.902 178.464 176.600 -0.062 0.000 1.032 143 E CA 1.791 58.150 56.400 -0.068 0.000 0.839 143 E CB -1.191 28.470 29.700 -0.064 0.000 0.758 143 E HN 0.248 nan 8.360 nan 0.000 0.457 144 D N -0.847 119.543 120.400 -0.016 0.000 2.104 144 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 144 D C 1.865 178.178 176.300 0.022 0.000 0.994 144 D CA 0.977 55.007 54.000 0.050 0.000 0.830 144 D CB -0.146 40.812 40.800 0.262 0.000 0.959 144 D HN 0.097 nan 8.370 nan 0.000 0.452 145 M N 0.405 120.018 119.600 0.022 0.000 2.073 145 M HA -0.138 4.341 4.480 -0.000 0.000 0.258 145 M C 2.276 178.585 176.300 0.015 0.000 1.070 145 M CA 1.359 56.673 55.300 0.024 0.000 1.103 145 M CB -1.640 30.969 32.600 0.015 0.000 1.321 145 M HN -0.025 nan 8.290 nan 0.000 0.405 146 T N -0.182 114.369 114.554 -0.005 0.000 2.759 146 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 146 T C 2.017 176.686 174.700 -0.052 0.000 1.042 146 T CA 1.429 63.548 62.100 0.032 0.000 1.140 146 T CB -0.225 68.659 68.868 0.026 0.000 0.864 146 T HN 0.338 nan 8.240 nan 0.000 0.455 147 R N 0.249 120.632 120.500 -0.196 0.000 2.070 147 R HA -0.043 4.297 4.340 -0.000 0.000 0.233 147 R C 2.478 178.520 176.300 -0.430 0.000 1.137 147 R CA 1.363 57.194 56.100 -0.449 0.000 0.945 147 R CB -0.486 29.349 30.300 -0.774 0.000 0.845 147 R HN 0.389 nan 8.270 nan 0.000 0.430 148 L N 0.236 121.334 121.223 -0.209 0.000 1.961 148 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 148 L C 2.017 178.958 176.870 0.117 0.000 1.072 148 L CA 2.281 57.222 54.840 0.169 0.000 0.749 148 L CB -0.793 41.460 42.059 0.322 0.000 0.889 148 L HN 0.142 nan 8.230 nan 0.000 0.432 149 T N 0.613 115.230 114.554 0.105 0.000 2.699 149 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 149 T C 1.790 176.610 174.700 0.199 0.000 1.036 149 T CA 1.993 64.193 62.100 0.167 0.000 1.147 149 T CB -0.582 68.388 68.868 0.169 0.000 0.862 149 T HN 0.397 nan 8.240 nan 0.000 0.446 150 L N 1.486 122.759 121.223 0.083 0.000 2.017 150 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 150 L C 1.824 178.671 176.870 -0.039 0.000 1.073 150 L CA 1.985 56.703 54.840 -0.203 0.000 0.745 150 L CB -0.836 40.853 42.059 -0.618 0.000 0.894 150 L HN 0.048 nan 8.230 nan 0.000 0.432 151 D N -0.864 119.570 120.400 0.056 0.000 2.084 151 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 151 D C 2.062 178.529 176.300 0.279 0.000 0.990 151 D CA 1.904 56.054 54.000 0.250 0.000 0.826 151 D CB -0.488 40.440 40.800 0.214 0.000 0.971 151 D HN 0.370 nan 8.370 nan 0.000 0.453 152 T N 1.016 115.714 114.554 0.240 0.000 2.531 152 T HA -0.265 4.085 4.350 -0.000 0.000 0.261 152 T C 1.839 176.764 174.700 0.375 0.000 1.141 152 T CA 1.325 63.583 62.100 0.263 0.000 1.176 152 T CB -0.623 68.364 68.868 0.198 0.000 0.863 152 T HN 0.064 nan 8.240 nan 0.000 0.424 153 I N 1.527 122.358 120.570 0.436 0.000 2.597 153 I HA -0.101 4.069 4.170 -0.000 0.000 0.262 153 I C 2.097 178.484 176.117 0.450 0.000 1.194 153 I CA 0.679 62.224 61.300 0.409 0.000 1.437 153 I CB -1.080 37.156 38.000 0.394 0.000 1.096 153 I HN 0.303 nan 8.210 nan 0.000 0.451 154 G N -0.061 109.017 108.800 0.464 0.000 2.556 154 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 154 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 154 G C 1.489 176.549 174.900 0.267 0.000 1.258 154 G CA 0.775 46.115 45.100 0.400 0.000 0.811 154 G HN 0.332 nan 8.290 nan 0.000 0.557 155 L N 0.418 121.757 121.223 0.193 0.000 1.934 155 L HA -0.161 4.179 4.340 -0.000 0.000 0.227 155 L C 3.179 180.148 176.870 0.165 0.000 1.084 155 L CA 1.964 56.897 54.840 0.154 0.000 0.790 155 L CB -0.959 41.188 42.059 0.147 0.000 0.896 155 L HN 0.362 nan 8.230 nan 0.000 0.437 156 C N -0.623 118.796 119.300 0.199 0.000 2.353 156 C HA -0.271 4.189 4.460 -0.000 0.000 0.272 156 C C 2.601 177.557 174.990 -0.056 0.000 1.165 156 C CA 1.294 60.406 59.018 0.155 0.000 1.786 156 C CB -1.803 26.086 27.740 0.248 0.000 2.071 156 C HN 0.813 nan 8.230 nan 0.000 0.451 157 G N -3.091 105.622 108.800 -0.146 0.000 2.744 157 G HA2 0.208 4.168 3.960 -0.000 0.000 0.211 157 G HA3 0.208 4.168 3.960 -0.000 0.000 0.211 157 G C 0.965 175.311 174.900 -0.923 0.000 1.146 157 G CA 0.425 45.191 45.100 -0.557 0.000 0.787 157 G HN 0.533 nan 8.290 nan 0.000 0.534 158 F N -1.686 118.259 119.950 -0.008 0.000 3.021 158 F HA 0.258 4.785 4.527 -0.000 0.000 0.376 158 F C 0.720 176.528 175.800 0.013 0.000 1.075 158 F CA -0.512 57.478 58.000 -0.017 0.000 1.073 158 F CB 0.086 39.061 39.000 -0.041 0.000 1.243 158 F HN 0.108 nan 8.300 nan 0.000 0.540 159 N N 0.721 119.520 118.700 0.165 0.000 2.756 159 N HA -0.301 4.439 4.740 -0.000 0.000 0.248 159 N C -1.046 174.555 175.510 0.152 0.000 1.062 159 N CA 0.477 53.600 53.050 0.123 0.000 0.696 159 N CB -1.353 37.181 38.487 0.077 0.000 0.946 159 N HN 0.476 nan 8.380 nan 0.000 0.548 160 Y N 0.121 120.390 120.300 -0.052 0.000 2.477 160 Y HA 0.594 5.144 4.550 -0.000 0.000 0.347 160 Y C -0.270 175.459 175.900 -0.285 0.000 0.981 160 Y CA -1.141 56.833 58.100 -0.209 0.000 1.033 160 Y CB 1.256 39.522 38.460 -0.323 0.000 1.245 160 Y HN 0.105 nan 8.280 nan 0.000 0.455 161 R N 5.301 125.327 120.500 -0.790 0.000 2.215 161 R HA 0.251 4.591 4.340 -0.000 0.000 0.337 161 R C -0.168 175.717 176.300 -0.692 0.000 1.010 161 R CA -0.184 55.593 56.100 -0.537 0.000 0.871 161 R CB 0.279 30.377 30.300 -0.337 0.000 1.134 161 R HN 0.788 nan 8.270 nan 0.000 0.477 162 F N 1.328 121.119 119.950 -0.264 0.000 2.234 162 F HA -0.036 4.491 4.527 -0.000 0.000 0.296 162 F C 0.921 176.704 175.800 -0.027 0.000 1.089 162 F CA 0.377 58.264 58.000 -0.189 0.000 1.343 162 F CB 0.093 38.937 39.000 -0.260 0.000 1.040 162 F HN 0.519 nan 8.300 nan 0.000 0.498 163 N N -0.413 118.402 118.700 0.192 0.000 2.815 163 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 163 N C 1.014 176.677 175.510 0.255 0.000 1.110 163 N CA 0.741 53.947 53.050 0.259 0.000 0.699 163 N CB -1.664 36.904 38.487 0.134 0.000 1.040 163 N HN 0.088 nan 8.380 nan 0.000 0.555 164 S N -0.684 115.085 115.700 0.115 0.000 2.359 164 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 164 S C 1.340 175.858 174.600 -0.138 0.000 1.039 164 S CA 1.389 59.541 58.200 -0.079 0.000 1.042 164 S CB -0.272 62.734 63.200 -0.323 0.000 0.915 164 S HN 0.501 nan 8.310 nan 0.000 0.439 165 F N -0.293 119.691 119.950 0.056 0.000 2.664 165 F HA 0.014 4.541 4.527 -0.000 0.000 0.297 165 F C 1.142 176.841 175.800 -0.168 0.000 1.164 165 F CA 0.403 58.355 58.000 -0.081 0.000 1.472 165 F CB -0.616 38.284 39.000 -0.167 0.000 1.108 165 F HN 0.234 nan 8.300 nan 0.000 0.596 166 Y N 0.334 120.708 120.300 0.122 0.000 2.485 166 Y HA 0.203 4.753 4.550 -0.000 0.000 0.260 166 Y C 0.888 176.817 175.900 0.050 0.000 1.173 166 Y CA -0.536 57.614 58.100 0.084 0.000 1.252 166 Y CB 0.126 38.626 38.460 0.067 0.000 1.123 166 Y HN -0.100 nan 8.280 nan 0.000 0.524 167 R N -0.275 120.293 120.500 0.113 0.000 2.673 167 R HA 0.271 4.611 4.340 -0.000 0.000 0.281 167 R C -0.650 175.660 176.300 0.017 0.000 0.991 167 R CA -0.396 55.741 56.100 0.062 0.000 0.896 167 R CB 1.436 31.773 30.300 0.061 0.000 1.201 167 R HN 0.044 nan 8.270 nan 0.000 0.457 168 D N 1.073 121.479 120.400 0.010 0.000 2.162 168 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 168 D C -0.051 176.241 176.300 -0.014 0.000 0.964 168 D CA 0.766 54.764 54.000 -0.004 0.000 0.847 168 D CB 0.032 40.830 40.800 -0.003 0.000 0.988 168 D HN 0.355 nan 8.370 nan 0.000 0.480 169 Q N 1.705 121.499 119.800 -0.011 0.000 2.352 169 Q HA 0.301 4.641 4.340 -0.000 0.000 0.260 169 Q C -2.031 173.960 176.000 -0.016 0.000 0.976 169 Q CA -1.802 53.992 55.803 -0.016 0.000 0.881 169 Q CB 0.402 29.130 28.738 -0.017 0.000 1.235 169 Q HN 0.165 nan 8.270 nan 0.000 0.419 170 P HA -0.054 nan 4.420 nan 0.000 0.270 170 P C -0.499 176.821 177.300 0.035 0.000 1.221 170 P CA 0.100 63.199 63.100 -0.002 0.000 0.788 170 P CB 0.371 32.066 31.700 -0.010 0.000 0.904 171 H N 1.660 120.704 119.070 -0.043 0.000 2.652 171 H HA 0.109 4.665 4.556 -0.000 0.000 0.349 171 H C -1.398 173.933 175.328 0.006 0.000 1.099 171 H CA -1.044 55.001 56.048 -0.005 0.000 1.417 171 H CB 0.398 30.148 29.762 -0.020 0.000 1.457 171 H HN 0.255 nan 8.280 nan 0.000 0.568 172 P HA -0.272 nan 4.420 nan 0.000 0.216 172 P C 1.268 178.671 177.300 0.172 0.000 1.167 172 P CA 1.486 64.594 63.100 0.013 0.000 0.914 172 P CB -0.139 31.507 31.700 -0.090 0.000 0.793 173 F N -0.181 119.965 119.950 0.326 0.000 2.147 173 F HA -0.259 4.268 4.527 -0.000 0.000 0.301 173 F C 1.933 177.711 175.800 -0.037 0.000 1.084 173 F CA 1.472 59.535 58.000 0.106 0.000 1.268 173 F CB -0.502 38.505 39.000 0.012 0.000 1.009 173 F HN -0.202 nan 8.300 nan 0.000 0.486 174 I N -0.220 120.385 120.570 0.060 0.000 2.141 174 I HA -0.241 3.929 4.170 -0.000 0.000 0.236 174 I C 2.350 178.413 176.117 -0.090 0.000 1.071 174 I CA 1.733 63.008 61.300 -0.043 0.000 1.345 174 I CB -1.884 36.124 38.000 0.013 0.000 1.066 174 I HN 0.100 nan 8.210 nan 0.000 0.406 175 T N 1.611 116.136 114.554 -0.048 0.000 2.616 175 T HA -0.268 4.082 4.350 -0.000 0.000 0.261 175 T C 1.987 176.612 174.700 -0.125 0.000 1.105 175 T CA 2.641 64.697 62.100 -0.072 0.000 1.159 175 T CB -0.624 68.213 68.868 -0.052 0.000 0.856 175 T HN 0.328 nan 8.240 nan 0.000 0.449 176 S N 0.643 116.234 115.700 -0.182 0.000 2.414 176 S HA 0.165 4.635 4.470 -0.000 0.000 0.227 176 S C 1.960 176.356 174.600 -0.340 0.000 1.022 176 S CA 0.749 58.808 58.200 -0.236 0.000 0.958 176 S CB -0.319 62.731 63.200 -0.251 0.000 0.797 176 S HN 0.437 nan 8.310 nan 0.000 0.493 177 M N 2.427 121.754 119.600 -0.455 0.000 2.117 177 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 177 M C 2.161 178.309 176.300 -0.254 0.000 1.065 177 M CA 1.775 56.792 55.300 -0.472 0.000 1.114 177 M CB -0.444 31.834 32.600 -0.536 0.000 1.361 177 M HN 0.333 nan 8.290 nan 0.000 0.408 178 V N -1.800 118.014 119.914 -0.167 0.000 2.427 178 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 178 V C 2.197 178.236 176.094 -0.092 0.000 1.051 178 V CA 1.717 63.957 62.300 -0.099 0.000 1.048 178 V CB -1.237 30.543 31.823 -0.072 0.000 0.666 178 V HN 0.481 nan 8.190 nan 0.000 0.456 179 R N 0.565 121.000 120.500 -0.108 0.000 2.120 179 R HA 0.003 4.343 4.340 -0.000 0.000 0.234 179 R C 2.455 178.740 176.300 -0.025 0.000 1.123 179 R CA 1.491 57.552 56.100 -0.066 0.000 0.975 179 R CB -0.505 29.759 30.300 -0.060 0.000 0.866 179 R HN 0.656 nan 8.270 nan 0.000 0.446 180 A N 0.650 123.419 122.820 -0.084 0.000 1.897 180 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 180 A C 2.047 179.708 177.584 0.129 0.000 1.181 180 A CA 0.811 52.849 52.037 0.003 0.000 0.620 180 A CB -0.323 18.312 19.000 -0.607 0.000 0.821 180 A HN 0.184 nan 8.150 nan 0.000 0.443 181 L N -0.418 120.826 121.223 0.035 0.000 2.201 181 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 181 L C 2.231 179.122 176.870 0.035 0.000 1.105 181 L CA 1.491 56.389 54.840 0.097 0.000 0.775 181 L CB -0.392 41.691 42.059 0.041 0.000 0.913 181 L HN 0.423 nan 8.230 nan 0.000 0.440 182 D N 0.093 120.487 120.400 -0.010 0.000 2.120 182 D HA -0.208 4.432 4.640 -0.000 0.000 0.202 182 D C 2.056 178.312 176.300 -0.074 0.000 0.972 182 D CA 0.883 54.857 54.000 -0.043 0.000 0.837 182 D CB 0.230 40.999 40.800 -0.052 0.000 0.989 182 D HN 0.156 nan 8.370 nan 0.000 0.469 183 E N 0.064 120.209 120.200 -0.092 0.000 2.160 183 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 183 E C 1.827 178.265 176.600 -0.269 0.000 0.991 183 E CA 1.437 57.693 56.400 -0.240 0.000 0.810 183 E CB -0.435 29.024 29.700 -0.401 0.000 0.742 183 E HN 0.290 nan 8.360 nan 0.000 0.466 184 A N 0.423 123.198 122.820 -0.076 0.000 1.930 184 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 184 A C 2.280 179.846 177.584 -0.030 0.000 1.175 184 A CA 1.632 53.660 52.037 -0.015 0.000 0.627 184 A CB -0.561 18.563 19.000 0.207 0.000 0.815 184 A HN 0.484 nan 8.150 nan 0.000 0.443 185 M N -0.286 119.294 119.600 -0.034 0.000 2.236 185 M HA -0.119 4.361 4.480 -0.000 0.000 0.266 185 M C 1.437 177.695 176.300 -0.069 0.000 1.070 185 M CA 1.618 56.904 55.300 -0.024 0.000 1.137 185 M CB -0.321 32.260 32.600 -0.031 0.000 1.378 185 M HN 0.399 nan 8.290 nan 0.000 0.426 186 N N 1.308 119.933 118.700 -0.125 0.000 2.069 186 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 186 N C 1.405 176.775 175.510 -0.234 0.000 1.031 186 N CA 1.425 54.379 53.050 -0.161 0.000 0.852 186 N CB -0.670 37.714 38.487 -0.172 0.000 1.018 186 N HN 0.415 nan 8.380 nan 0.000 0.423 187 K N 0.787 120.954 120.400 -0.388 0.000 2.293 187 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 187 K C 1.764 178.221 176.600 -0.237 0.000 1.045 187 K CA 0.599 56.545 56.287 -0.567 0.000 0.933 187 K CB -0.267 31.441 32.500 -1.319 0.000 0.736 187 K HN 0.252 nan 8.250 nan 0.000 0.463 188 L N 0.087 121.284 121.223 -0.042 0.000 2.456 188 L HA -0.164 4.176 4.340 -0.000 0.000 0.224 188 L C 1.973 178.872 176.870 0.048 0.000 1.148 188 L CA 1.019 55.921 54.840 0.104 0.000 0.825 188 L CB -0.101 42.007 42.059 0.081 0.000 0.937 188 L HN 0.245 nan 8.230 nan 0.000 0.450 189 Q N -0.792 118.993 119.800 -0.026 0.000 2.246 189 Q HA 0.156 4.496 4.340 -0.000 0.000 0.222 189 Q C 0.007 175.984 176.000 -0.038 0.000 0.851 189 Q CA -0.120 55.669 55.803 -0.023 0.000 0.945 189 Q CB 0.804 29.516 28.738 -0.044 0.000 1.122 189 Q HN 0.312 nan 8.270 nan 0.000 0.508 190 R N -0.092 120.355 120.500 -0.088 0.000 2.207 190 R HA 0.391 4.731 4.340 -0.000 0.000 0.334 190 R C 0.697 176.985 176.300 -0.019 0.000 1.013 190 R CA 0.111 56.160 56.100 -0.085 0.000 0.858 190 R CB 1.131 31.239 30.300 -0.320 0.000 1.094 190 R HN 0.091 nan 8.270 nan 0.000 0.457 191 A N 4.222 127.063 122.820 0.035 0.000 1.881 191 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 191 A C 0.634 178.256 177.584 0.064 0.000 1.215 191 A CA 1.425 53.490 52.037 0.047 0.000 0.648 191 A CB -0.147 18.885 19.000 0.053 0.000 0.832 191 A HN 0.737 nan 8.150 nan 0.000 0.455 192 N N -0.593 118.184 118.700 0.129 0.000 2.804 192 N HA 0.277 5.017 4.740 -0.000 0.000 0.251 192 N C -2.600 173.054 175.510 0.241 0.000 1.250 192 N CA -1.205 51.938 53.050 0.156 0.000 0.820 192 N CB 1.172 39.744 38.487 0.141 0.000 1.156 192 N HN 0.084 nan 8.380 nan 0.000 0.512 193 P HA -0.131 nan 4.420 nan 0.000 0.225 193 P C 0.322 177.702 177.300 0.134 0.000 1.141 193 P CA 1.336 64.398 63.100 -0.063 0.000 0.774 193 P CB 0.352 31.997 31.700 -0.092 0.000 0.760 194 D N -2.619 117.894 120.400 0.187 0.000 2.423 194 D HA -0.008 4.632 4.640 -0.000 0.000 0.208 194 D C 0.344 176.717 176.300 0.121 0.000 1.068 194 D CA -0.012 54.071 54.000 0.138 0.000 0.860 194 D CB -0.179 40.670 40.800 0.080 0.000 0.992 194 D HN 0.107 nan 8.370 nan 0.000 0.504 195 D N 2.221 122.694 120.400 0.121 0.000 2.772 195 D HA -0.075 4.565 4.640 -0.000 0.000 0.227 195 D C -1.543 174.708 176.300 -0.082 0.000 1.114 195 D CA -0.760 53.199 54.000 -0.068 0.000 0.832 195 D CB 1.493 42.113 40.800 -0.301 0.000 1.154 195 D HN -0.022 nan 8.370 nan 0.000 0.514 196 P HA -0.103 nan 4.420 nan 0.000 0.226 196 P C 0.720 177.953 177.300 -0.112 0.000 1.146 196 P CA 0.957 64.026 63.100 -0.051 0.000 0.773 196 P CB 0.212 31.887 31.700 -0.042 0.000 0.772 197 A N -1.910 120.746 122.820 -0.274 0.000 2.172 197 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 197 A C 1.123 178.547 177.584 -0.268 0.000 1.154 197 A CA 1.165 53.002 52.037 -0.332 0.000 0.701 197 A CB -1.316 17.387 19.000 -0.494 0.000 0.789 197 A HN 0.181 nan 8.150 nan 0.000 0.465 198 Y N -0.249 120.027 120.300 -0.039 0.000 2.457 198 Y HA 0.076 4.626 4.550 -0.000 0.000 0.263 198 Y C 1.499 177.373 175.900 -0.044 0.000 1.164 198 Y CA -0.654 57.413 58.100 -0.055 0.000 1.274 198 Y CB -0.121 38.297 38.460 -0.070 0.000 1.097 198 Y HN 0.265 nan 8.280 nan 0.000 0.523 199 D N 0.871 121.333 120.400 0.103 0.000 2.092 199 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 199 D C 1.619 177.951 176.300 0.055 0.000 0.994 199 D CA 1.816 55.856 54.000 0.066 0.000 0.828 199 D CB -0.107 40.713 40.800 0.034 0.000 0.963 199 D HN 0.414 nan 8.370 nan 0.000 0.450 200 E N 0.784 121.008 120.200 0.039 0.000 2.171 200 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 200 E C 1.590 178.215 176.600 0.042 0.000 0.997 200 E CA 1.158 57.577 56.400 0.032 0.000 0.810 200 E CB -0.479 29.230 29.700 0.016 0.000 0.738 200 E HN 0.536 nan 8.360 nan 0.000 0.467 201 N N 0.813 119.545 118.700 0.053 0.000 2.333 201 N HA -0.035 4.705 4.740 -0.000 0.000 0.178 201 N C 1.426 176.945 175.510 0.015 0.000 1.018 201 N CA 0.513 53.574 53.050 0.019 0.000 0.882 201 N CB -0.049 38.423 38.487 -0.025 0.000 0.984 201 N HN 0.082 nan 8.380 nan 0.000 0.434 202 K N 1.583 122.003 120.400 0.032 0.000 2.026 202 K HA -0.145 4.174 4.320 -0.000 0.000 0.208 202 K C 2.248 178.936 176.600 0.145 0.000 1.048 202 K CA 0.915 57.254 56.287 0.086 0.000 0.929 202 K CB -0.202 32.343 32.500 0.075 0.000 0.713 202 K HN 0.184 nan 8.250 nan 0.000 0.439 203 R N 1.589 122.144 120.500 0.092 0.000 2.073 203 R HA -0.231 4.109 4.340 -0.000 0.000 0.234 203 R C 2.450 178.798 176.300 0.081 0.000 1.134 203 R CA 1.858 58.003 56.100 0.076 0.000 0.952 203 R CB -0.174 30.154 30.300 0.047 0.000 0.850 203 R HN 0.075 nan 8.270 nan 0.000 0.433 204 Q N 0.193 120.040 119.800 0.078 0.000 2.077 204 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 204 Q C 1.759 177.838 176.000 0.130 0.000 0.989 204 Q CA 2.131 57.977 55.803 0.071 0.000 0.853 204 Q CB -0.650 28.116 28.738 0.047 0.000 0.907 204 Q HN 0.423 nan 8.270 nan 0.000 0.418 205 F N 0.540 120.460 119.950 -0.050 0.000 2.091 205 F HA -0.261 4.266 4.527 -0.000 0.000 0.299 205 F C 2.074 177.845 175.800 -0.049 0.000 1.103 205 F CA 1.820 59.783 58.000 -0.061 0.000 1.228 205 F CB -0.497 38.481 39.000 -0.037 0.000 0.984 205 F HN 0.175 nan 8.300 nan 0.000 0.477 206 Q N 0.401 120.232 119.800 0.052 0.000 2.002 206 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 206 Q C 2.317 178.266 176.000 -0.085 0.000 0.988 206 Q CA 1.918 57.685 55.803 -0.059 0.000 0.843 206 Q CB -1.115 27.633 28.738 0.016 0.000 0.908 206 Q HN 0.627 nan 8.270 nan 0.000 0.420 207 E N 0.345 120.525 120.200 -0.035 0.000 2.136 207 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 207 E C 1.061 177.607 176.600 -0.090 0.000 1.019 207 E CA 1.653 58.027 56.400 -0.044 0.000 0.819 207 E CB 0.080 29.769 29.700 -0.018 0.000 0.739 207 E HN 0.279 nan 8.360 nan 0.000 0.458 208 D N -0.023 120.299 120.400 -0.131 0.000 2.194 208 D HA -0.044 4.596 4.640 -0.000 0.000 0.204 208 D C 2.099 178.212 176.300 -0.310 0.000 0.964 208 D CA 0.596 54.474 54.000 -0.204 0.000 0.846 208 D CB -0.072 40.603 40.800 -0.208 0.000 0.962 208 D HN 0.334 nan 8.370 nan 0.000 0.490 209 I N 1.333 121.679 120.570 -0.372 0.000 2.226 209 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 209 I C 2.134 178.152 176.117 -0.165 0.000 1.100 209 I CA 0.895 61.992 61.300 -0.339 0.000 1.374 209 I CB -0.082 37.705 38.000 -0.356 0.000 1.057 209 I HN -0.079 nan 8.210 nan 0.000 0.413 210 K N 0.858 121.186 120.400 -0.119 0.000 2.009 210 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 210 K C 2.091 178.665 176.600 -0.044 0.000 1.049 210 K CA 1.116 57.367 56.287 -0.059 0.000 0.929 210 K CB -1.379 31.095 32.500 -0.044 0.000 0.714 210 K HN 0.175 nan 8.250 nan 0.000 0.440 211 V N 1.935 121.809 119.914 -0.066 0.000 2.317 211 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 211 V C 2.512 178.617 176.094 0.017 0.000 1.065 211 V CA 2.026 64.306 62.300 -0.033 0.000 1.049 211 V CB -0.492 31.297 31.823 -0.058 0.000 0.651 211 V HN 0.272 nan 8.190 nan 0.000 0.450 212 M N -0.617 118.946 119.600 -0.061 0.000 2.059 212 M HA -0.157 4.323 4.480 -0.000 0.000 0.259 212 M C 2.243 178.673 176.300 0.218 0.000 1.072 212 M CA 1.939 57.302 55.300 0.104 0.000 1.117 212 M CB -0.754 31.779 32.600 -0.112 0.000 1.320 212 M HN 0.340 nan 8.290 nan 0.000 0.408 213 N N 0.708 119.461 118.700 0.088 0.000 2.049 213 N HA -0.227 4.513 4.740 -0.000 0.000 0.198 213 N C 1.214 176.745 175.510 0.034 0.000 1.030 213 N CA 2.033 55.112 53.050 0.049 0.000 0.870 213 N CB -0.667 37.827 38.487 0.011 0.000 1.045 213 N HN 0.329 nan 8.380 nan 0.000 0.434 214 D N 0.724 121.145 120.400 0.035 0.000 2.271 214 D HA -0.137 4.503 4.640 -0.000 0.000 0.207 214 D C 1.940 178.260 176.300 0.034 0.000 0.983 214 D CA 0.386 54.403 54.000 0.028 0.000 0.878 214 D CB -0.142 40.679 40.800 0.036 0.000 0.920 214 D HN 0.325 nan 8.370 nan 0.000 0.479 215 L N -0.552 120.719 121.223 0.081 0.000 2.298 215 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 215 L C 1.964 178.761 176.870 -0.122 0.000 1.084 215 L CA 0.307 55.167 54.840 0.033 0.000 0.816 215 L CB 0.177 42.340 42.059 0.172 0.000 0.967 215 L HN -0.184 nan 8.230 nan 0.000 0.460 216 V N 0.600 120.468 119.914 -0.077 0.000 2.214 216 V HA -0.374 3.746 4.120 -0.000 0.000 0.247 216 V C 2.154 178.163 176.094 -0.142 0.000 1.051 216 V CA 2.238 64.457 62.300 -0.135 0.000 1.003 216 V CB -0.957 30.832 31.823 -0.056 0.000 0.635 216 V HN 0.478 nan 8.190 nan 0.000 0.447 217 D N -0.029 120.321 120.400 -0.085 0.000 2.370 217 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 217 D C 2.094 178.332 176.300 -0.103 0.000 1.019 217 D CA 1.809 55.764 54.000 -0.075 0.000 0.869 217 D CB -0.462 40.311 40.800 -0.044 0.000 0.944 217 D HN 0.360 nan 8.370 nan 0.000 0.456 218 K N 0.254 120.578 120.400 -0.127 0.000 2.063 218 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 218 K C 2.487 178.903 176.600 -0.307 0.000 1.048 218 K CA 0.499 56.686 56.287 -0.166 0.000 0.928 218 K CB -0.606 31.804 32.500 -0.149 0.000 0.713 218 K HN 0.356 nan 8.250 nan 0.000 0.442 219 I N 0.683 120.965 120.570 -0.480 0.000 2.163 219 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 219 I C 2.386 178.355 176.117 -0.247 0.000 1.081 219 I CA 1.001 61.944 61.300 -0.595 0.000 1.353 219 I CB -0.257 37.400 38.000 -0.572 0.000 1.054 219 I HN 0.048 nan 8.210 nan 0.000 0.407 220 I N 0.897 121.368 120.570 -0.164 0.000 2.069 220 I HA -0.370 3.800 4.170 -0.000 0.000 0.237 220 I C 2.890 178.970 176.117 -0.061 0.000 1.053 220 I CA 1.662 62.915 61.300 -0.078 0.000 1.311 220 I CB -0.694 37.271 38.000 -0.059 0.000 1.030 220 I HN 0.226 nan 8.210 nan 0.000 0.398 221 A N 0.536 123.318 122.820 -0.063 0.000 1.915 221 A HA -0.402 3.918 4.320 -0.000 0.000 0.220 221 A C 1.957 179.523 177.584 -0.030 0.000 1.198 221 A CA 2.799 54.812 52.037 -0.040 0.000 0.647 221 A CB -1.153 17.825 19.000 -0.036 0.000 0.825 221 A HN 0.588 nan 8.150 nan 0.000 0.456 222 D N -1.416 118.960 120.400 -0.040 0.000 2.104 222 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 222 D C 2.111 178.415 176.300 0.006 0.000 0.994 222 D CA 1.706 55.704 54.000 -0.003 0.000 0.830 222 D CB -0.062 40.755 40.800 0.028 0.000 0.959 222 D HN 0.335 nan 8.370 nan 0.000 0.452 223 R N 0.867 121.363 120.500 -0.007 0.000 2.082 223 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 223 R C 1.993 178.292 176.300 -0.002 0.000 1.136 223 R CA 1.558 57.660 56.100 0.003 0.000 0.935 223 R CB -0.433 29.870 30.300 0.004 0.000 0.842 223 R HN 0.010 nan 8.270 nan 0.000 0.430 224 K N 0.323 120.718 120.400 -0.009 0.000 2.023 224 K HA -0.185 4.135 4.320 -0.000 0.000 0.227 224 K C 0.591 177.188 176.600 -0.006 0.000 1.054 224 K CA 1.844 58.126 56.287 -0.009 0.000 0.977 224 K CB -1.059 31.434 32.500 -0.012 0.000 0.733 224 K HN 0.341 nan 8.250 nan 0.000 0.451 225 A N 2.070 124.888 122.820 -0.004 0.000 2.671 225 A HA 0.310 4.630 4.320 -0.000 0.000 0.306 225 A C -0.058 177.528 177.584 0.003 0.000 1.473 225 A CA 0.110 52.147 52.037 -0.001 0.000 1.155 225 A CB -0.206 18.794 19.000 -0.001 0.000 1.123 225 A HN 0.381 nan 8.150 nan 0.000 0.545 226 S N 1.093 116.794 115.700 0.002 0.000 2.565 226 S HA 0.573 5.043 4.470 -0.000 0.000 0.274 226 S C -0.032 174.568 174.600 -0.000 0.000 1.144 226 S CA -0.093 58.109 58.200 0.004 0.000 0.849 226 S CB 0.590 63.797 63.200 0.010 0.000 1.103 226 S HN 1.557 nan 8.310 nan 0.000 0.455 227 G N 1.979 110.779 108.800 -0.000 0.000 2.526 227 G HA2 0.386 4.346 3.960 -0.000 0.000 0.293 227 G HA3 0.386 4.346 3.960 -0.000 0.000 0.293 227 G C 0.339 175.238 174.900 -0.002 0.000 0.882 227 G CA 0.188 45.286 45.100 -0.002 0.000 1.656 227 G HN 0.890 nan 8.290 nan 0.000 0.474 228 E N 1.311 121.508 120.200 -0.006 0.000 3.884 228 E HA 0.346 4.696 4.350 -0.000 0.000 0.434 228 E C -0.134 176.459 176.600 -0.012 0.000 0.672 228 E CA -0.735 55.661 56.400 -0.007 0.000 2.669 228 E CB 0.183 29.875 29.700 -0.012 0.000 2.107 228 E HN 0.178 nan 8.360 nan 0.000 0.613 229 Q N -0.670 119.118 119.800 -0.021 0.000 2.464 229 Q HA -0.097 4.243 4.340 -0.000 0.000 0.286 229 Q C -1.166 174.822 176.000 -0.020 0.000 1.343 229 Q CA 0.783 56.570 55.803 -0.027 0.000 0.772 229 Q CB -2.543 26.180 28.738 -0.025 0.000 1.160 229 Q HN 0.501 nan 8.270 nan 0.000 0.422 230 S N 0.168 115.858 115.700 -0.017 0.000 2.525 230 S HA 0.411 4.881 4.470 -0.000 0.000 0.278 230 S C 0.342 174.935 174.600 -0.012 0.000 1.234 230 S CA -0.701 57.496 58.200 -0.006 0.000 1.058 230 S CB 1.692 64.894 63.200 0.002 0.000 0.983 230 S HN 0.224 nan 8.310 nan 0.000 0.495 231 D N 1.395 121.795 120.400 -0.000 0.000 2.738 231 D HA 0.169 4.809 4.640 -0.000 0.000 0.246 231 D C -0.152 176.197 176.300 0.081 0.000 1.270 231 D CA -0.416 53.606 54.000 0.037 0.000 0.833 231 D CB 0.009 40.815 40.800 0.011 0.000 1.040 231 D HN 0.648 nan 8.370 nan 0.000 0.487 232 D N -1.315 119.113 120.400 0.048 0.000 2.414 232 D HA -0.017 4.623 4.640 -0.000 0.000 0.259 232 D C 1.654 177.886 176.300 -0.113 0.000 1.269 232 D CA -0.607 53.393 54.000 0.000 0.000 1.028 232 D CB 0.557 41.310 40.800 -0.079 0.000 1.093 232 D HN -0.011 nan 8.370 nan 0.000 0.545 233 L N -1.034 119.965 121.223 -0.374 0.000 2.043 233 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 233 L C 2.197 178.825 176.870 -0.404 0.000 1.075 233 L CA 1.185 55.690 54.840 -0.559 0.000 0.752 233 L CB -0.415 41.101 42.059 -0.905 0.000 0.891 233 L HN 0.428 nan 8.230 nan 0.000 0.432 234 L N -0.871 120.095 121.223 -0.429 0.000 1.937 234 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 234 L C 2.561 179.397 176.870 -0.058 0.000 1.077 234 L CA 2.667 57.394 54.840 -0.188 0.000 0.758 234 L CB -1.218 40.804 42.059 -0.061 0.000 0.888 234 L HN 0.502 nan 8.230 nan 0.000 0.433 235 T N -1.747 112.786 114.554 -0.034 0.000 2.481 235 T HA -0.414 3.936 4.350 -0.000 0.000 0.252 235 T C 1.738 176.405 174.700 -0.055 0.000 1.242 235 T CA 2.177 64.247 62.100 -0.050 0.000 1.170 235 T CB -1.473 67.340 68.868 -0.091 0.000 0.860 235 T HN 0.557 nan 8.240 nan 0.000 0.422 236 H N 1.536 120.543 119.070 -0.104 0.000 2.407 236 H HA -0.123 4.433 4.556 -0.000 0.000 0.293 236 H C 2.390 177.674 175.328 -0.073 0.000 1.122 236 H CA 2.203 58.195 56.048 -0.093 0.000 1.232 236 H CB -0.652 29.039 29.762 -0.119 0.000 1.361 236 H HN 0.400 nan 8.280 nan 0.000 0.498 237 M N -0.511 119.115 119.600 0.043 0.000 2.064 237 M HA -0.122 4.358 4.480 -0.000 0.000 0.260 237 M C 2.238 178.553 176.300 0.026 0.000 1.073 237 M CA 1.537 56.856 55.300 0.030 0.000 1.124 237 M CB -0.466 32.152 32.600 0.030 0.000 1.326 237 M HN 0.168 nan 8.290 nan 0.000 0.410 238 L N 0.056 121.286 121.223 0.011 0.000 2.046 238 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 238 L C 1.910 178.773 176.870 -0.013 0.000 1.077 238 L CA 1.538 56.379 54.840 0.003 0.000 0.747 238 L CB -0.771 41.285 42.059 -0.005 0.000 0.896 238 L HN 0.402 nan 8.230 nan 0.000 0.432 239 N N -0.762 117.915 118.700 -0.037 0.000 2.349 239 N HA 0.078 4.818 4.740 -0.000 0.000 0.202 239 N C 0.908 176.388 175.510 -0.050 0.000 1.041 239 N CA 0.331 53.345 53.050 -0.059 0.000 0.970 239 N CB -0.355 38.068 38.487 -0.108 0.000 1.173 239 N HN 0.246 nan 8.380 nan 0.000 0.493 240 G N 1.288 110.048 108.800 -0.067 0.000 2.983 240 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.234 240 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.234 240 G C -0.707 174.192 174.900 -0.002 0.000 0.734 240 G CA 0.565 45.652 45.100 -0.022 0.000 1.049 240 G HN 0.311 nan 8.290 nan 0.000 0.348 241 K N 0.966 121.368 120.400 0.003 0.000 2.546 241 K HA 0.191 4.511 4.320 -0.000 0.000 0.264 241 K C -1.536 175.070 176.600 0.009 0.000 0.937 241 K CA -1.050 55.241 56.287 0.005 0.000 0.833 241 K CB 2.252 34.750 32.500 -0.003 0.000 1.378 241 K HN 0.439 nan 8.250 nan 0.000 0.432 242 D N 3.410 123.816 120.400 0.011 0.000 2.346 242 D HA 0.084 4.724 4.640 -0.000 0.000 0.260 242 D C -1.434 174.869 176.300 0.006 0.000 1.252 242 D CA -1.910 52.096 54.000 0.009 0.000 0.895 242 D CB 1.034 41.839 40.800 0.010 0.000 1.097 242 D HN 0.135 nan 8.370 nan 0.000 0.489 243 P HA -0.270 nan 4.420 nan 0.000 0.210 243 P C 1.249 178.550 177.300 0.002 0.000 1.151 243 P CA 1.134 64.236 63.100 0.003 0.000 0.949 243 P CB 0.190 31.892 31.700 0.003 0.000 0.786 244 E N -0.921 119.279 120.200 -0.000 0.000 2.169 244 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 244 E C 1.662 178.266 176.600 0.007 0.000 1.016 244 E CA 2.535 58.935 56.400 0.001 0.000 0.817 244 E CB -0.068 29.628 29.700 -0.006 0.000 0.736 244 E HN 0.445 nan 8.360 nan 0.000 0.462 245 T N -5.202 109.357 114.554 0.009 0.000 3.071 245 T HA 0.337 4.687 4.350 -0.000 0.000 0.239 245 T C 1.529 176.235 174.700 0.011 0.000 0.997 245 T CA 0.663 62.771 62.100 0.013 0.000 1.134 245 T CB 0.873 69.752 68.868 0.019 0.000 0.928 245 T HN 0.262 nan 8.240 nan 0.000 0.453 246 G N 0.921 109.726 108.800 0.009 0.000 2.201 246 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.212 246 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.212 246 G C -0.216 174.689 174.900 0.008 0.000 0.994 246 G CA -0.167 44.937 45.100 0.007 0.000 0.644 246 G HN 0.564 nan 8.290 nan 0.000 0.508 247 E N 1.114 121.321 120.200 0.012 0.000 2.238 247 E HA 0.510 4.860 4.350 -0.000 0.000 0.267 247 E C -2.723 173.888 176.600 0.018 0.000 0.887 247 E CA -1.637 54.773 56.400 0.016 0.000 0.769 247 E CB 3.186 32.899 29.700 0.022 0.000 1.187 247 E HN 0.199 nan 8.360 nan 0.000 0.416 248 P HA 0.282 nan 4.420 nan 0.000 0.282 248 P C -0.010 177.310 177.300 0.035 0.000 1.259 248 P CA -0.595 62.518 63.100 0.022 0.000 0.826 248 P CB 0.887 32.594 31.700 0.012 0.000 1.064 249 L N 1.801 123.051 121.223 0.045 0.000 2.559 249 L HA 0.041 4.381 4.340 -0.000 0.000 0.282 249 L C 1.146 178.050 176.870 0.057 0.000 1.232 249 L CA 0.091 54.969 54.840 0.063 0.000 0.885 249 L CB -0.482 41.626 42.059 0.081 0.000 1.131 249 L HN 0.439 nan 8.230 nan 0.000 0.498 250 D N 1.782 122.220 120.400 0.064 0.000 2.423 250 D HA -0.053 4.587 4.640 -0.000 0.000 0.238 250 D C 0.401 176.726 176.300 0.043 0.000 1.142 250 D CA -0.564 53.467 54.000 0.051 0.000 0.884 250 D CB 0.989 41.821 40.800 0.054 0.000 1.199 250 D HN 0.477 nan 8.370 nan 0.000 0.438 251 D N 1.509 121.923 120.400 0.023 0.000 2.797 251 D HA -0.322 4.318 4.640 -0.000 0.000 0.222 251 D C 1.519 177.807 176.300 -0.020 0.000 1.070 251 D CA 2.189 56.190 54.000 0.002 0.000 0.926 251 D CB -0.414 40.383 40.800 -0.005 0.000 1.136 251 D HN 0.754 nan 8.370 nan 0.000 0.487 252 E N 0.201 120.383 120.200 -0.030 0.000 2.103 252 E HA -0.281 4.069 4.350 -0.000 0.000 0.229 252 E C 1.857 178.415 176.600 -0.071 0.000 1.061 252 E CA 1.911 58.258 56.400 -0.088 0.000 0.916 252 E CB -0.232 29.468 29.700 -0.000 0.000 0.806 252 E HN 0.237 nan 8.360 nan 0.000 0.489 253 N N 0.146 118.907 118.700 0.103 0.000 2.309 253 N HA -0.154 4.586 4.740 -0.000 0.000 0.182 253 N C 2.012 177.639 175.510 0.195 0.000 1.018 253 N CA 0.854 54.049 53.050 0.241 0.000 0.876 253 N CB -0.093 38.534 38.487 0.233 0.000 0.972 253 N HN 0.229 nan 8.380 nan 0.000 0.434 254 I N 1.513 122.150 120.570 0.113 0.000 2.113 254 I HA -0.282 3.888 4.170 -0.000 0.000 0.238 254 I C 2.810 179.008 176.117 0.136 0.000 1.070 254 I CA 0.975 62.347 61.300 0.121 0.000 1.332 254 I CB -0.351 37.695 38.000 0.077 0.000 1.044 254 I HN 0.138 nan 8.210 nan 0.000 0.402 255 R N 0.603 121.132 120.500 0.048 0.000 2.119 255 R HA -0.263 4.077 4.340 -0.000 0.000 0.246 255 R C 2.202 178.560 176.300 0.096 0.000 1.146 255 R CA 2.138 58.245 56.100 0.011 0.000 0.962 255 R CB -0.999 29.242 30.300 -0.099 0.000 0.863 255 R HN 0.347 nan 8.270 nan 0.000 0.442 256 Y N 1.299 121.678 120.300 0.132 0.000 2.421 256 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 256 Y C 2.652 178.678 175.900 0.210 0.000 1.136 256 Y CA 0.999 59.190 58.100 0.152 0.000 1.255 256 Y CB -0.196 38.344 38.460 0.134 0.000 0.991 256 Y HN 0.162 nan 8.280 nan 0.000 0.552 257 Q N -0.302 119.734 119.800 0.394 0.000 2.096 257 Q HA -0.087 4.253 4.340 -0.000 0.000 0.197 257 Q C 2.441 178.780 176.000 0.565 0.000 0.964 257 Q CA 0.962 57.055 55.803 0.484 0.000 0.838 257 Q CB -0.304 28.691 28.738 0.427 0.000 0.906 257 Q HN 0.496 nan 8.270 nan 0.000 0.444 258 I N 0.913 121.712 120.570 0.382 0.000 2.069 258 I HA -0.337 3.833 4.170 -0.000 0.000 0.237 258 I C 2.493 178.710 176.117 0.167 0.000 1.053 258 I CA 1.313 62.753 61.300 0.233 0.000 1.311 258 I CB -0.561 37.452 38.000 0.020 0.000 1.030 258 I HN 0.148 nan 8.210 nan 0.000 0.398 259 I N 0.516 121.198 120.570 0.187 0.000 2.074 259 I HA -0.425 3.745 4.170 -0.000 0.000 0.238 259 I C 2.647 178.932 176.117 0.280 0.000 1.037 259 I CA 2.174 63.626 61.300 0.254 0.000 1.301 259 I CB -0.475 37.712 38.000 0.310 0.000 1.016 259 I HN 0.305 nan 8.210 nan 0.000 0.400 260 T N 0.266 114.988 114.554 0.280 0.000 2.685 260 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 260 T C 1.540 176.313 174.700 0.122 0.000 1.034 260 T CA 1.932 64.134 62.100 0.170 0.000 1.149 260 T CB -0.335 68.617 68.868 0.140 0.000 0.860 260 T HN 0.175 nan 8.240 nan 0.000 0.449 261 F N 0.508 120.598 119.950 0.234 0.000 2.219 261 F HA 0.207 4.734 4.527 -0.000 0.000 0.294 261 F C 2.176 178.119 175.800 0.239 0.000 1.086 261 F CA 0.434 58.602 58.000 0.279 0.000 1.330 261 F CB -0.456 38.816 39.000 0.453 0.000 1.047 261 F HN 0.053 nan 8.300 nan 0.000 0.495 262 L N -0.244 121.134 121.223 0.259 0.000 2.051 262 L HA -0.280 4.060 4.340 -0.000 0.000 0.214 262 L C 2.035 179.086 176.870 0.303 0.000 1.076 262 L CA 1.605 56.510 54.840 0.109 0.000 0.758 262 L CB -0.864 41.107 42.059 -0.147 0.000 0.890 262 L HN 0.182 nan 8.230 nan 0.000 0.433 263 I N -0.840 119.919 120.570 0.316 0.000 3.158 263 I HA -0.192 3.978 4.170 -0.000 0.000 0.224 263 I C 2.370 178.615 176.117 0.213 0.000 1.041 263 I CA 0.517 62.013 61.300 0.326 0.000 1.433 263 I CB -0.527 37.586 38.000 0.188 0.000 1.288 263 I HN 0.060 nan 8.210 nan 0.000 0.424 264 E N 1.347 121.560 120.200 0.021 0.000 2.433 264 E HA -0.269 4.081 4.350 -0.000 0.000 0.231 264 E C 1.381 178.045 176.600 0.106 0.000 1.133 264 E CA 1.851 58.239 56.400 -0.019 0.000 0.922 264 E CB -0.569 29.105 29.700 -0.043 0.000 0.773 264 E HN 0.605 nan 8.360 nan 0.000 0.460 265 G N -2.064 106.853 108.800 0.195 0.000 3.820 265 G HA2 0.201 4.161 3.960 -0.000 0.000 0.293 265 G HA3 0.201 4.161 3.960 -0.000 0.000 0.293 265 G C 0.539 175.650 174.900 0.352 0.000 1.152 265 G CA 0.300 45.562 45.100 0.270 0.000 0.921 265 G HN 0.595 nan 8.290 nan 0.000 0.544 266 H N -3.648 115.521 119.070 0.165 0.000 3.734 266 H HA 0.276 4.832 4.556 -0.000 0.000 0.253 266 H C 1.567 176.950 175.328 0.092 0.000 1.072 266 H CA 0.559 56.688 56.048 0.136 0.000 1.147 266 H CB 0.330 30.139 29.762 0.078 0.000 1.495 266 H HN 0.115 nan 8.280 nan 0.000 0.588 267 E N 1.803 121.541 120.200 -0.771 0.000 2.004 267 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 267 E C 2.190 178.669 176.600 -0.202 0.000 0.987 267 E CA 2.889 58.945 56.400 -0.574 0.000 0.822 267 E CB -0.554 28.934 29.700 -0.353 0.000 0.779 267 E HN 0.508 nan 8.360 nan 0.000 0.458 268 T N -1.414 113.088 114.554 -0.087 0.000 2.760 268 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 268 T C 1.914 176.641 174.700 0.046 0.000 1.047 268 T CA 1.945 64.045 62.100 0.000 0.000 1.139 268 T CB -1.130 67.755 68.868 0.028 0.000 0.855 268 T HN 0.139 nan 8.240 nan 0.000 0.471 269 T N 3.006 117.596 114.554 0.059 0.000 2.588 269 T HA -0.142 4.208 4.350 -0.000 0.000 0.261 269 T C 2.464 177.211 174.700 0.078 0.000 1.069 269 T CA 2.036 64.200 62.100 0.107 0.000 1.172 269 T CB -0.917 68.047 68.868 0.161 0.000 0.863 269 T HN 0.737 nan 8.240 nan 0.000 0.408 270 S N 1.579 117.295 115.700 0.026 0.000 2.462 270 S HA -0.072 4.398 4.470 -0.000 0.000 0.243 270 S C 2.191 176.803 174.600 0.020 0.000 1.003 270 S CA 1.087 59.297 58.200 0.017 0.000 0.970 270 S CB -1.247 61.943 63.200 -0.017 0.000 0.762 270 S HN 0.589 nan 8.310 nan 0.000 0.510 271 G N 2.394 111.221 108.800 0.046 0.000 2.552 271 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 271 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 271 G C 1.245 176.327 174.900 0.304 0.000 1.240 271 G CA 0.969 46.153 45.100 0.140 0.000 0.796 271 G HN 0.451 nan 8.290 nan 0.000 0.568 272 L N 0.774 122.161 121.223 0.274 0.000 1.978 272 L HA -0.072 4.268 4.340 -0.000 0.000 0.218 272 L C 2.885 179.915 176.870 0.266 0.000 1.075 272 L CA 1.621 56.636 54.840 0.292 0.000 0.767 272 L CB -0.836 41.351 42.059 0.214 0.000 0.890 272 L HN 0.272 nan 8.230 nan 0.000 0.434 273 L N -1.387 119.944 121.223 0.180 0.000 2.051 273 L HA -0.298 4.042 4.340 -0.000 0.000 0.214 273 L C 2.555 179.518 176.870 0.156 0.000 1.076 273 L CA 1.721 56.650 54.840 0.149 0.000 0.758 273 L CB -0.668 41.447 42.059 0.094 0.000 0.890 273 L HN 0.307 nan 8.230 nan 0.000 0.433 274 S N -1.075 114.692 115.700 0.112 0.000 2.357 274 S HA -0.071 4.399 4.470 -0.000 0.000 0.221 274 S C 1.756 176.410 174.600 0.090 0.000 1.031 274 S CA 0.836 59.059 58.200 0.039 0.000 0.982 274 S CB -0.218 62.912 63.200 -0.117 0.000 0.853 274 S HN 0.206 nan 8.310 nan 0.000 0.458 275 F N 2.089 122.088 119.950 0.081 0.000 2.126 275 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 275 F C 2.448 178.299 175.800 0.085 0.000 1.096 275 F CA 0.967 58.966 58.000 -0.002 0.000 1.255 275 F CB -0.793 38.258 39.000 0.085 0.000 0.997 275 F HN 0.195 nan 8.300 nan 0.000 0.479 276 A N -0.252 122.820 122.820 0.419 0.000 1.873 276 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 276 A C 2.017 179.790 177.584 0.315 0.000 1.186 276 A CA 1.459 53.747 52.037 0.418 0.000 0.616 276 A CB -1.152 18.067 19.000 0.364 0.000 0.823 276 A HN 0.349 nan 8.150 nan 0.000 0.442 277 L N -1.051 120.329 121.223 0.262 0.000 2.549 277 L HA -0.053 4.287 4.340 -0.000 0.000 0.229 277 L C 1.876 178.928 176.870 0.304 0.000 1.158 277 L CA 1.796 56.768 54.840 0.220 0.000 0.842 277 L CB -0.826 41.283 42.059 0.084 0.000 0.952 277 L HN 0.562 nan 8.230 nan 0.000 0.452 278 Y N -1.002 119.345 120.300 0.079 0.000 2.159 278 Y HA -0.087 4.463 4.550 -0.000 0.000 0.285 278 Y C 2.005 177.803 175.900 -0.170 0.000 1.106 278 Y CA 1.211 59.125 58.100 -0.310 0.000 1.095 278 Y CB -0.755 37.217 38.460 -0.812 0.000 1.015 278 Y HN 0.055 nan 8.280 nan 0.000 0.491 279 F N 1.210 121.023 119.950 -0.228 0.000 2.053 279 F HA -0.385 4.142 4.527 -0.000 0.000 0.295 279 F C 2.477 178.067 175.800 -0.351 0.000 1.102 279 F CA 1.908 59.528 58.000 -0.635 0.000 1.225 279 F CB -1.409 36.807 39.000 -1.306 0.000 0.961 279 F HN 0.178 nan 8.300 nan 0.000 0.495 280 L N -0.643 120.671 121.223 0.151 0.000 2.011 280 L HA -0.338 4.002 4.340 -0.000 0.000 0.225 280 L C 2.472 179.421 176.870 0.130 0.000 1.084 280 L CA 2.031 57.002 54.840 0.218 0.000 0.791 280 L CB -1.421 40.791 42.059 0.256 0.000 0.898 280 L HN 0.067 nan 8.230 nan 0.000 0.440 281 V N -0.549 119.411 119.914 0.076 0.000 2.343 281 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 281 V C 2.448 178.516 176.094 -0.042 0.000 1.051 281 V CA 1.448 63.788 62.300 0.067 0.000 1.036 281 V CB -0.478 31.420 31.823 0.125 0.000 0.654 281 V HN 0.360 nan 8.190 nan 0.000 0.451 282 K N 0.763 121.027 120.400 -0.228 0.000 2.360 282 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 282 K C 0.656 177.218 176.600 -0.063 0.000 1.046 282 K CA 0.802 56.941 56.287 -0.247 0.000 0.940 282 K CB -0.612 31.539 32.500 -0.581 0.000 0.748 282 K HN 0.595 nan 8.250 nan 0.000 0.465 283 N N 0.776 119.492 118.700 0.026 0.000 2.790 283 N HA 0.106 4.846 4.740 -0.000 0.000 0.256 283 N C -2.391 173.174 175.510 0.092 0.000 1.409 283 N CA -0.947 52.165 53.050 0.103 0.000 0.799 283 N CB 1.603 40.240 38.487 0.249 0.000 1.170 283 N HN -0.075 nan 8.380 nan 0.000 0.507 284 P HA -0.012 nan 4.420 nan 0.000 0.245 284 P C 0.414 177.693 177.300 -0.035 0.000 1.212 284 P CA 0.840 63.919 63.100 -0.034 0.000 0.774 284 P CB 0.161 31.803 31.700 -0.097 0.000 0.999 285 H N -0.995 118.150 119.070 0.125 0.000 2.384 285 H HA 0.033 4.589 4.556 -0.000 0.000 0.300 285 H C 1.842 177.265 175.328 0.160 0.000 1.057 285 H CA 0.443 56.560 56.048 0.116 0.000 1.370 285 H CB -0.133 29.681 29.762 0.087 0.000 1.417 285 H HN -0.155 nan 8.280 nan 0.000 0.527 286 V N 1.426 121.530 119.914 0.317 0.000 2.913 286 V HA -0.182 3.938 4.120 -0.000 0.000 0.260 286 V C 2.162 178.494 176.094 0.396 0.000 1.098 286 V CA 1.217 63.747 62.300 0.383 0.000 1.121 286 V CB -0.286 31.756 31.823 0.366 0.000 0.714 286 V HN 0.417 nan 8.190 nan 0.000 0.487 287 L N -0.865 120.539 121.223 0.302 0.000 2.145 287 L HA -0.069 4.271 4.340 -0.000 0.000 0.201 287 L C 2.487 179.512 176.870 0.259 0.000 1.075 287 L CA 1.346 56.357 54.840 0.286 0.000 0.773 287 L CB -0.189 42.013 42.059 0.238 0.000 0.936 287 L HN 0.296 nan 8.230 nan 0.000 0.451 288 Q N 0.484 120.413 119.800 0.216 0.000 2.002 288 Q HA -0.339 4.000 4.340 -0.000 0.000 0.204 288 Q C 2.111 178.202 176.000 0.150 0.000 0.988 288 Q CA 2.545 58.450 55.803 0.170 0.000 0.843 288 Q CB -0.060 28.779 28.738 0.169 0.000 0.908 288 Q HN 0.358 nan 8.270 nan 0.000 0.420 289 K N -0.226 120.254 120.400 0.134 0.000 2.023 289 K HA -0.301 4.019 4.320 -0.000 0.000 0.227 289 K C 1.833 178.529 176.600 0.161 0.000 1.054 289 K CA 2.292 58.592 56.287 0.023 0.000 0.977 289 K CB -0.493 31.903 32.500 -0.173 0.000 0.733 289 K HN 0.306 nan 8.250 nan 0.000 0.451 290 A N 0.107 123.223 122.820 0.493 0.000 1.930 290 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 290 A C 2.254 180.016 177.584 0.296 0.000 1.175 290 A CA 1.883 54.241 52.037 0.535 0.000 0.627 290 A CB -0.840 18.448 19.000 0.481 0.000 0.815 290 A HN 0.558 nan 8.150 nan 0.000 0.443 291 A N -0.717 122.249 122.820 0.243 0.000 2.178 291 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 291 A C 1.834 179.487 177.584 0.115 0.000 1.157 291 A CA 1.627 53.772 52.037 0.179 0.000 0.689 291 A CB -0.325 18.773 19.000 0.163 0.000 0.787 291 A HN 0.673 nan 8.150 nan 0.000 0.465 292 E N -0.625 119.638 120.200 0.105 0.000 2.022 292 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 292 E C 2.030 178.663 176.600 0.055 0.000 0.973 292 E CA 0.545 56.979 56.400 0.056 0.000 0.816 292 E CB -0.209 29.507 29.700 0.026 0.000 0.781 292 E HN 0.523 nan 8.360 nan 0.000 0.456 293 E N 0.603 120.842 120.200 0.065 0.000 2.208 293 E HA -0.306 4.044 4.350 -0.000 0.000 0.202 293 E C 1.692 178.350 176.600 0.097 0.000 1.014 293 E CA 1.273 57.722 56.400 0.080 0.000 0.819 293 E CB -0.070 29.698 29.700 0.114 0.000 0.735 293 E HN 0.280 nan 8.360 nan 0.000 0.469 294 A N 1.215 124.104 122.820 0.114 0.000 1.825 294 A HA -0.005 4.315 4.320 -0.000 0.000 0.214 294 A C 2.499 180.116 177.584 0.056 0.000 1.206 294 A CA 2.166 54.262 52.037 0.099 0.000 0.609 294 A CB -1.082 17.992 19.000 0.122 0.000 0.851 294 A HN 0.359 nan 8.150 nan 0.000 0.445 295 A N 0.294 123.135 122.820 0.035 0.000 2.032 295 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 295 A C 2.157 179.740 177.584 -0.002 0.000 1.165 295 A CA 2.237 54.271 52.037 -0.005 0.000 0.645 295 A CB -0.516 18.473 19.000 -0.017 0.000 0.807 295 A HN 0.767 nan 8.150 nan 0.000 0.453 296 R N -1.655 118.854 120.500 0.015 0.000 2.105 296 R HA 0.150 4.490 4.340 -0.000 0.000 0.214 296 R C 1.500 177.813 176.300 0.023 0.000 1.091 296 R CA 1.054 57.162 56.100 0.014 0.000 1.007 296 R CB -0.774 29.534 30.300 0.013 0.000 0.912 296 R HN 0.076 nan 8.270 nan 0.000 0.450 297 V N 1.690 121.626 119.914 0.036 0.000 2.594 297 V HA -0.068 4.052 4.120 -0.000 0.000 0.253 297 V C 1.507 177.626 176.094 0.042 0.000 1.069 297 V CA 1.161 63.487 62.300 0.043 0.000 1.082 297 V CB -0.335 31.523 31.823 0.058 0.000 0.680 297 V HN 0.307 nan 8.190 nan 0.000 0.469 298 L N 1.375 122.620 121.223 0.036 0.000 2.783 298 L HA 0.165 4.505 4.340 -0.000 0.000 0.235 298 L C 1.175 178.059 176.870 0.023 0.000 1.260 298 L CA -0.170 54.693 54.840 0.039 0.000 1.184 298 L CB 0.835 42.921 42.059 0.044 0.000 1.472 298 L HN 0.267 nan 8.230 nan 0.000 0.426 299 V N -3.174 116.755 119.914 0.025 0.000 2.500 299 V HA 0.031 4.151 4.120 -0.000 0.000 0.243 299 V C 1.100 177.203 176.094 0.014 0.000 1.039 299 V CA 0.152 62.459 62.300 0.012 0.000 1.053 299 V CB -0.392 31.438 31.823 0.012 0.000 0.695 299 V HN 0.403 nan 8.190 nan 0.000 0.463 300 D N 2.462 122.879 120.400 0.028 0.000 2.346 300 D HA 0.063 4.703 4.640 -0.000 0.000 0.236 300 D C -1.509 174.814 176.300 0.039 0.000 1.259 300 D CA -0.353 53.667 54.000 0.034 0.000 0.898 300 D CB 0.261 41.088 40.800 0.045 0.000 1.178 300 D HN 0.231 nan 8.370 nan 0.000 0.457 301 P HA -0.022 nan 4.420 nan 0.000 0.219 301 P C 0.393 177.746 177.300 0.087 0.000 1.154 301 P CA 0.492 63.629 63.100 0.062 0.000 0.826 301 P CB 0.475 32.205 31.700 0.049 0.000 0.795 302 V N 1.893 121.853 119.914 0.075 0.000 2.448 302 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 302 V C -2.131 174.028 176.094 0.109 0.000 1.025 302 V CA -1.999 60.351 62.300 0.084 0.000 0.859 302 V CB 1.706 33.571 31.823 0.069 0.000 0.988 302 V HN -0.047 nan 8.190 nan 0.000 0.431 303 P HA 0.311 nan 4.420 nan 0.000 0.282 303 P C -0.941 176.528 177.300 0.282 0.000 1.286 303 P CA -0.294 62.906 63.100 0.167 0.000 0.777 303 P CB 0.463 32.246 31.700 0.139 0.000 1.184 304 S N -1.588 114.265 115.700 0.254 0.000 2.652 304 S HA 0.167 4.637 4.470 -0.000 0.000 0.273 304 S C 0.310 174.849 174.600 -0.101 0.000 1.172 304 S CA -0.608 57.600 58.200 0.014 0.000 1.009 304 S CB -0.045 63.182 63.200 0.046 0.000 1.094 304 S HN 0.412 nan 8.310 nan 0.000 0.471 305 Y N 4.229 124.135 120.300 -0.657 0.000 2.264 305 Y HA -0.260 4.290 4.550 -0.000 0.000 0.282 305 Y C 1.430 177.336 175.900 0.010 0.000 1.204 305 Y CA 2.309 60.219 58.100 -0.317 0.000 1.228 305 Y CB -0.082 38.210 38.460 -0.280 0.000 0.971 305 Y HN 0.736 nan 8.280 nan 0.000 0.538 306 K N -0.723 119.787 120.400 0.184 0.000 2.214 306 K HA 0.051 4.371 4.320 -0.000 0.000 0.201 306 K C 2.066 178.725 176.600 0.098 0.000 1.049 306 K CA 0.930 57.325 56.287 0.181 0.000 0.978 306 K CB -0.520 32.067 32.500 0.144 0.000 0.842 306 K HN 0.261 nan 8.250 nan 0.000 0.474 307 Q N 0.601 120.449 119.800 0.080 0.000 2.082 307 Q HA -0.226 4.114 4.340 -0.000 0.000 0.211 307 Q C 1.938 177.978 176.000 0.068 0.000 1.002 307 Q CA 2.166 58.011 55.803 0.071 0.000 0.868 307 Q CB -0.472 28.310 28.738 0.074 0.000 0.931 307 Q HN 0.043 nan 8.270 nan 0.000 0.414 308 V N 1.481 121.437 119.914 0.070 0.000 2.233 308 V HA -0.364 3.756 4.120 -0.000 0.000 0.252 308 V C 1.881 177.994 176.094 0.031 0.000 1.063 308 V CA 2.421 64.741 62.300 0.034 0.000 1.032 308 V CB -0.551 31.270 31.823 -0.003 0.000 0.645 308 V HN 0.442 nan 8.190 nan 0.000 0.446 309 K N -0.234 120.183 120.400 0.029 0.000 2.574 309 K HA -0.132 4.188 4.320 -0.000 0.000 0.193 309 K C 1.754 178.393 176.600 0.065 0.000 1.035 309 K CA 0.851 57.168 56.287 0.050 0.000 0.982 309 K CB -0.211 32.328 32.500 0.065 0.000 0.795 309 K HN 0.631 nan 8.250 nan 0.000 0.491 310 Q N 0.488 120.327 119.800 0.065 0.000 2.402 310 Q HA 0.110 4.450 4.340 -0.000 0.000 0.206 310 Q C 0.436 176.482 176.000 0.076 0.000 0.919 310 Q CA 0.116 55.959 55.803 0.067 0.000 0.923 310 Q CB 0.203 28.978 28.738 0.063 0.000 1.048 310 Q HN 0.261 nan 8.270 nan 0.000 0.515 311 L N 2.375 123.644 121.223 0.077 0.000 2.376 311 L HA 0.022 4.362 4.340 -0.000 0.000 0.250 311 L C 0.898 177.835 176.870 0.111 0.000 1.335 311 L CA 0.001 54.899 54.840 0.096 0.000 1.214 311 L CB 0.025 42.135 42.059 0.084 0.000 1.395 311 L HN 0.129 nan 8.230 nan 0.000 0.424 312 K N 0.751 121.230 120.400 0.132 0.000 2.005 312 K HA -0.173 4.146 4.320 -0.000 0.000 0.206 312 K C 1.737 178.437 176.600 0.167 0.000 1.044 312 K CA 1.045 57.410 56.287 0.130 0.000 0.942 312 K CB -0.241 32.333 32.500 0.123 0.000 0.727 312 K HN 0.281 nan 8.250 nan 0.000 0.439 313 Y N 2.551 122.890 120.300 0.066 0.000 2.030 313 Y HA -0.300 4.250 4.550 -0.000 0.000 0.274 313 Y C 2.242 178.199 175.900 0.094 0.000 1.153 313 Y CA 1.578 59.723 58.100 0.075 0.000 1.115 313 Y CB -0.805 37.697 38.460 0.071 0.000 0.969 313 Y HN -0.058 nan 8.280 nan 0.000 0.488 314 V N -0.260 119.686 119.914 0.053 0.000 2.439 314 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 314 V C 2.020 178.110 176.094 -0.006 0.000 1.074 314 V CA 2.500 64.796 62.300 -0.007 0.000 1.076 314 V CB -1.526 30.354 31.823 0.096 0.000 0.664 314 V HN 0.516 nan 8.190 nan 0.000 0.461 315 G N -1.811 107.001 108.800 0.021 0.000 2.939 315 G HA2 0.131 4.091 3.960 -0.000 0.000 0.210 315 G HA3 0.131 4.091 3.960 -0.000 0.000 0.210 315 G C 1.249 176.143 174.900 -0.010 0.000 1.160 315 G CA 0.510 45.628 45.100 0.029 0.000 0.770 315 G HN 0.492 nan 8.290 nan 0.000 0.543 316 M N -0.044 119.539 119.600 -0.029 0.000 2.095 316 M HA 0.010 4.490 4.480 -0.000 0.000 0.257 316 M C 2.624 178.919 176.300 -0.009 0.000 1.089 316 M CA 0.856 56.148 55.300 -0.013 0.000 1.138 316 M CB -0.356 32.257 32.600 0.021 0.000 1.303 316 M HN 0.058 nan 8.290 nan 0.000 0.422 317 V N 1.403 121.215 119.914 -0.170 0.000 2.308 317 V HA -0.428 3.692 4.120 -0.000 0.000 0.252 317 V C 2.272 178.484 176.094 0.197 0.000 1.066 317 V CA 2.452 64.750 62.300 -0.003 0.000 1.104 317 V CB -1.358 30.453 31.823 -0.019 0.000 0.786 317 V HN 0.412 nan 8.190 nan 0.000 0.473 318 L N 0.337 121.653 121.223 0.155 0.000 1.991 318 L HA -0.231 4.109 4.340 -0.000 0.000 0.221 318 L C 2.204 179.207 176.870 0.221 0.000 1.079 318 L CA 2.270 57.230 54.840 0.200 0.000 0.778 318 L CB -1.489 40.664 42.059 0.157 0.000 0.893 318 L HN 0.479 nan 8.230 nan 0.000 0.437 319 N N -1.004 117.749 118.700 0.088 0.000 2.519 319 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 319 N C 1.662 177.421 175.510 0.414 0.000 1.062 319 N CA 0.606 53.663 53.050 0.012 0.000 0.910 319 N CB 0.165 38.080 38.487 -0.954 0.000 0.958 319 N HN 0.490 nan 8.380 nan 0.000 0.445 320 E N 1.240 121.695 120.200 0.425 0.000 2.038 320 E HA 0.049 4.399 4.350 -0.000 0.000 0.190 320 E C 1.907 178.800 176.600 0.488 0.000 0.967 320 E CA 0.314 56.927 56.400 0.354 0.000 0.816 320 E CB -0.223 29.317 29.700 -0.267 0.000 0.784 320 E HN 0.115 nan 8.360 nan 0.000 0.456 321 A N 2.124 125.410 122.820 0.777 0.000 1.970 321 A HA -0.294 4.026 4.320 -0.000 0.000 0.227 321 A C 2.205 180.041 177.584 0.419 0.000 1.568 321 A CA 2.450 54.890 52.037 0.671 0.000 0.813 321 A CB -1.434 17.943 19.000 0.628 0.000 0.833 321 A HN 0.324 nan 8.150 nan 0.000 0.492 322 L N -0.781 120.658 121.223 0.360 0.000 2.483 322 L HA -0.239 4.101 4.340 -0.000 0.000 0.224 322 L C 2.582 179.631 176.870 0.298 0.000 1.135 322 L CA 2.327 57.324 54.840 0.260 0.000 0.790 322 L CB -0.306 41.910 42.059 0.261 0.000 0.911 322 L HN 0.574 nan 8.230 nan 0.000 0.445 323 R N -2.118 118.609 120.500 0.378 0.000 2.167 323 R HA 0.052 4.392 4.340 -0.000 0.000 0.201 323 R C 1.713 178.127 176.300 0.189 0.000 1.024 323 R CA 0.252 56.614 56.100 0.435 0.000 1.053 323 R CB 0.170 30.726 30.300 0.426 0.000 0.987 323 R HN 0.244 nan 8.270 nan 0.000 0.493 324 L N -0.837 120.355 121.223 -0.052 0.000 2.307 324 L HA 0.097 4.437 4.340 -0.000 0.000 0.211 324 L C 0.158 176.468 176.870 -0.934 0.000 1.099 324 L CA 1.231 55.816 54.840 -0.425 0.000 0.816 324 L CB -0.199 41.686 42.059 -0.290 0.000 0.952 324 L HN 0.210 nan 8.230 nan 0.000 0.455 325 W N 1.248 122.464 121.300 -0.140 0.000 1.506 325 W HA 0.254 4.914 4.660 -0.000 0.000 0.296 325 W C -1.820 174.445 176.519 -0.423 0.000 0.847 325 W CA -1.547 55.493 57.345 -0.508 0.000 2.203 325 W CB 0.711 29.340 29.460 -1.385 0.000 2.219 325 W HN -0.075 nan 8.180 nan 0.000 0.464 326 P HA -0.070 nan 4.420 nan 0.000 0.257 326 P C 1.292 178.572 177.300 -0.034 0.000 1.359 326 P CA 0.843 63.894 63.100 -0.082 0.000 1.239 326 P CB 0.215 31.759 31.700 -0.260 0.000 1.549 327 T N 0.316 114.874 114.554 0.006 0.000 2.932 327 T HA -0.176 4.174 4.350 -0.000 0.000 0.269 327 T C 0.891 175.599 174.700 0.013 0.000 1.131 327 T CA 1.033 63.168 62.100 0.059 0.000 1.107 327 T CB -0.379 68.548 68.868 0.099 0.000 0.824 327 T HN 0.429 nan 8.240 nan 0.000 0.552 328 A N 2.173 124.980 122.820 -0.023 0.000 2.536 328 A HA 0.630 4.950 4.320 -0.000 0.000 0.329 328 A C -1.455 176.126 177.584 -0.005 0.000 1.321 328 A CA -1.690 50.352 52.037 0.009 0.000 0.804 328 A CB 1.308 20.351 19.000 0.071 0.000 1.126 328 A HN 0.162 nan 8.150 nan 0.000 0.480 329 P HA 0.086 nan 4.420 nan 0.000 0.226 329 P C 0.507 177.760 177.300 -0.078 0.000 1.153 329 P CA 1.649 64.726 63.100 -0.038 0.000 0.777 329 P CB 0.360 32.057 31.700 -0.004 0.000 0.794 330 A N -0.740 122.046 122.820 -0.057 0.000 2.568 330 A HA 0.751 5.071 4.320 -0.000 0.000 0.291 330 A C -1.693 175.857 177.584 -0.058 0.000 1.159 330 A CA -0.669 51.272 52.037 -0.160 0.000 0.679 330 A CB 0.755 19.636 19.000 -0.198 0.000 1.285 330 A HN 0.037 nan 8.150 nan 0.000 0.428 331 F N -1.722 118.145 119.950 -0.138 0.000 2.672 331 F HA 0.772 5.299 4.527 -0.000 0.000 0.311 331 F C -0.533 175.160 175.800 -0.180 0.000 1.113 331 F CA -0.527 57.388 58.000 -0.142 0.000 0.996 331 F CB 1.130 40.047 39.000 -0.138 0.000 1.286 331 F HN 0.673 nan 8.300 nan 0.000 0.441 332 S N 2.854 118.575 115.700 0.036 0.000 2.578 332 S HA 0.888 5.358 4.470 -0.000 0.000 0.301 332 S C -1.112 173.523 174.600 0.059 0.000 1.091 332 S CA -0.524 57.638 58.200 -0.064 0.000 1.032 332 S CB 1.032 64.154 63.200 -0.130 0.000 1.064 332 S HN 0.630 nan 8.310 nan 0.000 0.508 333 L N 2.818 124.058 121.223 0.029 0.000 2.260 333 L HA 0.735 5.075 4.340 -0.000 0.000 0.265 333 L C -0.863 176.164 176.870 0.263 0.000 1.015 333 L CA -0.669 54.248 54.840 0.129 0.000 0.826 333 L CB 1.183 43.248 42.059 0.010 0.000 1.373 333 L HN 0.924 nan 8.230 nan 0.000 0.450 334 Y N -1.742 118.620 120.300 0.103 0.000 2.552 334 Y HA 0.767 5.317 4.550 -0.000 0.000 0.337 334 Y C -0.389 175.713 175.900 0.337 0.000 1.094 334 Y CA -1.954 56.234 58.100 0.147 0.000 1.028 334 Y CB 0.630 39.163 38.460 0.123 0.000 1.321 334 Y HN 0.638 nan 8.280 nan 0.000 0.456 335 A N 3.624 126.589 122.820 0.241 0.000 2.515 335 A HA 0.203 4.523 4.320 -0.000 0.000 0.263 335 A C 1.251 178.784 177.584 -0.086 0.000 1.096 335 A CA 0.076 52.231 52.037 0.197 0.000 0.769 335 A CB 0.082 19.223 19.000 0.234 0.000 1.040 335 A HN 0.899 nan 8.150 nan 0.000 0.505 336 K N 1.438 121.681 120.400 -0.262 0.000 2.044 336 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 336 K C 0.299 176.849 176.600 -0.084 0.000 1.049 336 K CA 1.954 58.112 56.287 -0.215 0.000 0.927 336 K CB 0.099 32.456 32.500 -0.237 0.000 0.713 336 K HN 0.801 nan 8.250 nan 0.000 0.443 337 E N 0.565 120.708 120.200 -0.095 0.000 2.366 337 E HA 0.116 4.466 4.350 -0.000 0.000 0.278 337 E C -1.426 175.158 176.600 -0.027 0.000 0.923 337 E CA -0.754 55.619 56.400 -0.044 0.000 0.761 337 E CB 1.363 31.029 29.700 -0.058 0.000 1.231 337 E HN 0.058 nan 8.360 nan 0.000 0.443 338 D N 1.539 121.943 120.400 0.007 0.000 2.877 338 D HA -0.022 4.618 4.640 -0.000 0.000 0.220 338 D C 0.428 176.737 176.300 0.015 0.000 1.089 338 D CA 1.288 55.303 54.000 0.025 0.000 0.811 338 D CB 0.425 41.239 40.800 0.023 0.000 1.162 338 D HN 0.432 nan 8.370 nan 0.000 0.513 339 T N -0.490 114.091 114.554 0.045 0.000 2.606 339 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 339 T C -1.606 173.142 174.700 0.080 0.000 1.074 339 T CA -0.571 61.554 62.100 0.042 0.000 1.140 339 T CB 0.888 69.755 68.868 -0.001 0.000 1.631 339 T HN 0.082 nan 8.240 nan 0.000 0.464 340 V N 1.916 121.892 119.914 0.103 0.000 2.925 340 V HA 0.411 4.531 4.120 -0.000 0.000 0.252 340 V C -0.680 175.493 176.094 0.131 0.000 0.913 340 V CA -0.680 61.682 62.300 0.103 0.000 0.933 340 V CB 0.987 32.841 31.823 0.053 0.000 1.039 340 V HN 0.882 nan 8.190 nan 0.000 0.507 341 L N 3.679 125.015 121.223 0.189 0.000 2.436 341 L HA 0.737 5.077 4.340 -0.000 0.000 0.265 341 L C 1.418 178.388 176.870 0.167 0.000 1.168 341 L CA 1.824 56.786 54.840 0.203 0.000 0.815 341 L CB 1.275 43.450 42.059 0.193 0.000 1.109 341 L HN 0.914 nan 8.230 nan 0.000 0.462 342 G N 2.606 111.486 108.800 0.133 0.000 2.256 342 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.279 342 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.279 342 G C 0.985 175.860 174.900 -0.040 0.000 0.998 342 G CA 0.807 45.938 45.100 0.052 0.000 0.720 342 G HN 1.980 nan 8.290 nan 0.000 0.521 343 G N -1.242 107.547 108.800 -0.018 0.000 2.356 343 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.296 343 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.296 343 G C 0.485 175.311 174.900 -0.124 0.000 1.022 343 G CA 1.557 46.631 45.100 -0.044 0.000 0.961 343 G HN 0.887 nan 8.290 nan 0.000 0.510 344 E N -2.400 117.673 120.200 -0.212 0.000 3.297 344 E HA 0.109 4.459 4.350 -0.000 0.000 0.232 344 E C -0.495 175.834 176.600 -0.452 0.000 1.143 344 E CA -0.177 55.929 56.400 -0.490 0.000 1.741 344 E CB 0.592 29.716 29.700 -0.961 0.000 1.925 344 E HN 0.335 nan 8.360 nan 0.000 0.924 345 Y N 2.431 122.754 120.300 0.039 0.000 2.717 345 Y HA 0.327 4.877 4.550 -0.000 0.000 0.329 345 Y C -2.417 173.510 175.900 0.045 0.000 1.017 345 Y CA -3.519 54.605 58.100 0.039 0.000 1.275 345 Y CB 0.151 38.630 38.460 0.032 0.000 1.109 345 Y HN -0.078 nan 8.280 nan 0.000 0.511 346 P HA -0.101 nan 4.420 nan 0.000 0.252 346 P C -0.274 177.105 177.300 0.131 0.000 1.147 346 P CA 0.890 64.062 63.100 0.120 0.000 0.779 346 P CB 0.337 32.095 31.700 0.097 0.000 0.733 347 L N 3.448 124.748 121.223 0.129 0.000 2.343 347 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 347 L C 1.124 178.055 176.870 0.102 0.000 1.056 347 L CA -0.568 54.344 54.840 0.121 0.000 0.804 347 L CB 1.273 43.430 42.059 0.163 0.000 1.203 347 L HN 0.280 nan 8.230 nan 0.000 0.440 348 E N 1.385 121.639 120.200 0.090 0.000 2.232 348 E HA 0.227 4.577 4.350 -0.000 0.000 0.264 348 E C -0.815 175.840 176.600 0.090 0.000 0.973 348 E CA -0.970 55.475 56.400 0.076 0.000 0.849 348 E CB 2.082 31.820 29.700 0.063 0.000 1.198 348 E HN 0.319 nan 8.360 nan 0.000 0.407 349 K N 0.085 120.532 120.400 0.077 0.000 2.447 349 K HA 0.090 4.410 4.320 -0.000 0.000 0.281 349 K C 0.570 177.249 176.600 0.132 0.000 1.031 349 K CA 1.180 57.524 56.287 0.095 0.000 1.019 349 K CB 0.005 32.544 32.500 0.065 0.000 0.918 349 K HN 0.689 nan 8.250 nan 0.000 0.476 350 G N 3.052 111.982 108.800 0.218 0.000 2.213 350 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.226 350 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.226 350 G C -0.612 174.429 174.900 0.236 0.000 0.992 350 G CA -0.008 45.256 45.100 0.274 0.000 0.632 350 G HN 0.720 nan 8.290 nan 0.000 0.511 351 D N 2.490 123.001 120.400 0.185 0.000 2.401 351 D HA 0.423 5.063 4.640 -0.000 0.000 0.254 351 D C 1.034 177.413 176.300 0.131 0.000 1.192 351 D CA 0.335 54.412 54.000 0.127 0.000 0.885 351 D CB 0.534 41.391 40.800 0.095 0.000 1.147 351 D HN 0.622 nan 8.370 nan 0.000 0.478 352 E N 1.698 121.943 120.200 0.076 0.000 2.371 352 E HA 0.562 4.912 4.350 -0.000 0.000 0.257 352 E C -0.448 176.097 176.600 -0.091 0.000 1.134 352 E CA -0.587 55.828 56.400 0.024 0.000 0.919 352 E CB 1.085 30.774 29.700 -0.018 0.000 1.025 352 E HN 0.209 nan 8.360 nan 0.000 0.438 353 L N 0.770 121.881 121.223 -0.187 0.000 2.612 353 L HA 0.424 4.764 4.340 -0.000 0.000 0.256 353 L C -1.169 175.449 176.870 -0.420 0.000 0.949 353 L CA -0.461 54.184 54.840 -0.325 0.000 0.867 353 L CB 2.059 43.897 42.059 -0.369 0.000 1.417 353 L HN 0.612 nan 8.230 nan 0.000 0.414 354 M N 2.345 121.594 119.600 -0.584 0.000 2.238 354 M HA 0.600 5.080 4.480 -0.000 0.000 0.278 354 M C -2.046 173.849 176.300 -0.675 0.000 1.040 354 M CA -0.292 54.591 55.300 -0.694 0.000 0.969 354 M CB 1.989 33.977 32.600 -1.019 0.000 1.694 354 M HN 0.166 nan 8.290 nan 0.000 0.472 355 V N 6.281 125.770 119.914 -0.708 0.000 2.368 355 V HA 0.301 4.421 4.120 -0.000 0.000 0.266 355 V C 0.112 175.864 176.094 -0.570 0.000 1.045 355 V CA -0.382 61.470 62.300 -0.747 0.000 0.899 355 V CB 1.131 32.123 31.823 -1.386 0.000 1.006 355 V HN 0.839 nan 8.190 nan 0.000 0.470 356 L N 7.257 128.277 121.223 -0.340 0.000 2.376 356 L HA 0.201 4.541 4.340 -0.000 0.000 0.250 356 L C 1.494 178.243 176.870 -0.202 0.000 1.335 356 L CA 0.117 54.847 54.840 -0.184 0.000 1.214 356 L CB -0.050 41.995 42.059 -0.025 0.000 1.395 356 L HN 0.716 nan 8.230 nan 0.000 0.424 357 I N 3.017 123.421 120.570 -0.277 0.000 2.093 357 I HA -0.289 3.881 4.170 -0.000 0.000 0.239 357 I C -0.408 175.484 176.117 -0.375 0.000 1.026 357 I CA 1.744 62.849 61.300 -0.324 0.000 1.295 357 I CB -1.234 36.585 38.000 -0.303 0.000 1.007 357 I HN 0.497 nan 8.210 nan 0.000 0.401 358 P HA -0.090 nan 4.420 nan 0.000 0.242 358 P C 1.159 178.324 177.300 -0.224 0.000 1.197 358 P CA 0.976 63.858 63.100 -0.363 0.000 0.765 358 P CB 0.064 31.611 31.700 -0.255 0.000 0.936 359 Q N -0.231 119.494 119.800 -0.125 0.000 2.061 359 Q HA -0.023 4.317 4.340 -0.000 0.000 0.195 359 Q C 2.101 178.103 176.000 0.004 0.000 0.967 359 Q CA 0.647 56.422 55.803 -0.048 0.000 0.829 359 Q CB -1.411 27.328 28.738 0.001 0.000 0.900 359 Q HN 0.168 nan 8.270 nan 0.000 0.450 360 L N 1.414 122.652 121.223 0.025 0.000 1.991 360 L HA -0.247 4.093 4.340 -0.000 0.000 0.221 360 L C 1.833 178.869 176.870 0.277 0.000 1.079 360 L CA 2.080 57.014 54.840 0.157 0.000 0.778 360 L CB -1.286 40.875 42.059 0.169 0.000 0.893 360 L HN 0.420 nan 8.230 nan 0.000 0.437 361 H N -0.958 118.108 119.070 -0.007 0.000 2.554 361 H HA -0.118 4.438 4.556 -0.000 0.000 0.292 361 H C 1.534 176.563 175.328 -0.499 0.000 1.066 361 H CA 0.802 56.719 56.048 -0.218 0.000 1.206 361 H CB 0.092 29.687 29.762 -0.278 0.000 1.351 361 H HN 0.488 nan 8.280 nan 0.000 0.598 362 R N -0.408 120.027 120.500 -0.107 0.000 2.573 362 R HA -0.004 4.336 4.340 -0.000 0.000 0.224 362 R C -0.037 176.282 176.300 0.032 0.000 0.904 362 R CA -0.239 55.784 56.100 -0.130 0.000 0.995 362 R CB 0.686 30.913 30.300 -0.122 0.000 1.430 362 R HN 0.054 nan 8.270 nan 0.000 0.631 363 D N 3.327 123.801 120.400 0.123 0.000 3.061 363 D HA -0.131 4.509 4.640 -0.000 0.000 0.226 363 D C 1.028 177.492 176.300 0.273 0.000 1.168 363 D CA 0.605 54.719 54.000 0.191 0.000 0.822 363 D CB 0.823 41.766 40.800 0.238 0.000 1.152 363 D HN 0.116 nan 8.370 nan 0.000 0.555 364 K N 2.077 122.579 120.400 0.171 0.000 2.365 364 K HA -0.092 4.228 4.320 -0.000 0.000 0.197 364 K C 1.313 177.998 176.600 0.142 0.000 1.042 364 K CA 0.860 57.241 56.287 0.157 0.000 0.987 364 K CB -0.905 31.647 32.500 0.088 0.000 0.779 364 K HN 0.388 nan 8.250 nan 0.000 0.484 365 T N -1.056 113.568 114.554 0.116 0.000 3.308 365 T HA 0.136 4.486 4.350 -0.000 0.000 0.255 365 T C 1.377 176.093 174.700 0.025 0.000 1.162 365 T CA 0.215 62.353 62.100 0.064 0.000 1.031 365 T CB -0.314 68.584 68.868 0.051 0.000 0.973 365 T HN 0.262 nan 8.240 nan 0.000 0.544 366 I N -2.510 118.081 120.570 0.035 0.000 4.983 366 I HA 0.263 4.433 4.170 -0.000 0.000 0.346 366 I C 0.027 175.887 176.117 -0.428 0.000 1.261 366 I CA -0.076 61.105 61.300 -0.198 0.000 1.406 366 I CB 0.607 38.523 38.000 -0.139 0.000 1.529 366 I HN 0.349 nan 8.210 nan 0.000 0.524 367 W N 2.158 123.439 121.300 -0.031 0.000 1.780 367 W HA 0.563 5.223 4.660 -0.000 0.000 0.256 367 W C 0.954 177.436 176.519 -0.062 0.000 0.844 367 W CA 0.035 57.339 57.345 -0.068 0.000 1.227 367 W CB 0.140 29.550 29.460 -0.083 0.000 1.006 367 W HN 0.067 nan 8.180 nan 0.000 0.493 368 G N 1.537 110.425 108.800 0.147 0.000 2.731 368 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.686 368 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.686 368 G C -0.052 174.893 174.900 0.075 0.000 1.395 368 G CA -0.470 44.677 45.100 0.079 0.000 0.870 368 G HN 0.141 nan 8.290 nan 0.000 0.591 369 D N 1.117 121.545 120.400 0.047 0.000 2.906 369 D HA 0.113 4.753 4.640 -0.000 0.000 0.237 369 D C 1.187 177.504 176.300 0.027 0.000 1.201 369 D CA 1.466 55.488 54.000 0.036 0.000 0.998 369 D CB -0.206 40.610 40.800 0.026 0.000 1.183 369 D HN 0.765 nan 8.370 nan 0.000 0.436 370 D N -3.614 116.803 120.400 0.028 0.000 2.742 370 D HA -0.117 4.523 4.640 -0.000 0.000 0.302 370 D C 1.560 177.856 176.300 -0.006 0.000 1.588 370 D CA -0.212 53.796 54.000 0.012 0.000 0.873 370 D CB -0.476 40.330 40.800 0.010 0.000 1.418 370 D HN -0.015 nan 8.370 nan 0.000 0.420 371 V N -0.680 119.233 119.914 -0.002 0.000 2.313 371 V HA -0.396 3.724 4.120 -0.000 0.000 0.261 371 V C 2.187 178.212 176.094 -0.115 0.000 1.096 371 V CA 2.354 64.617 62.300 -0.061 0.000 1.090 371 V CB -1.067 30.725 31.823 -0.051 0.000 0.683 371 V HN 0.195 nan 8.190 nan 0.000 0.452 372 E N 0.098 120.259 120.200 -0.066 0.000 2.409 372 E HA -0.032 4.318 4.350 -0.000 0.000 0.198 372 E C 1.098 177.678 176.600 -0.033 0.000 1.024 372 E CA 0.361 56.728 56.400 -0.055 0.000 0.861 372 E CB -0.113 29.581 29.700 -0.010 0.000 0.788 372 E HN 0.786 nan 8.360 nan 0.000 0.521 373 E N -0.786 119.390 120.200 -0.039 0.000 2.250 373 E HA 0.104 4.454 4.350 -0.000 0.000 0.265 373 E C -0.712 175.877 176.600 -0.019 0.000 1.033 373 E CA -0.704 55.694 56.400 -0.004 0.000 0.888 373 E CB 0.739 30.439 29.700 0.001 0.000 1.151 373 E HN 0.004 nan 8.360 nan 0.000 0.412 374 F N 2.056 121.896 119.950 -0.183 0.000 2.329 374 F HA 0.246 4.773 4.527 -0.000 0.000 0.362 374 F C 0.046 175.750 175.800 -0.159 0.000 1.113 374 F CA -0.438 57.388 58.000 -0.291 0.000 1.212 374 F CB 0.062 38.824 39.000 -0.397 0.000 1.509 374 F HN 0.112 nan 8.300 nan 0.000 0.546 375 R N 6.219 126.439 120.500 -0.467 0.000 2.396 375 R HA 0.269 4.609 4.340 -0.000 0.000 0.292 375 R C -1.891 174.147 176.300 -0.435 0.000 1.240 375 R CA -1.672 54.212 56.100 -0.361 0.000 1.270 375 R CB 0.754 30.937 30.300 -0.196 0.000 1.108 375 R HN 0.275 nan 8.270 nan 0.000 0.573 376 P HA -0.244 nan 4.420 nan 0.000 0.217 376 P C 0.472 177.705 177.300 -0.112 0.000 1.158 376 P CA 1.342 64.261 63.100 -0.303 0.000 0.887 376 P CB 0.361 31.867 31.700 -0.323 0.000 0.792 377 E N -0.720 119.457 120.200 -0.038 0.000 2.324 377 E HA -0.244 4.106 4.350 -0.000 0.000 0.205 377 E C 1.862 178.398 176.600 -0.107 0.000 1.031 377 E CA 1.085 57.481 56.400 -0.005 0.000 0.836 377 E CB -0.661 29.037 29.700 -0.004 0.000 0.742 377 E HN 0.275 nan 8.360 nan 0.000 0.491 378 R N -0.752 119.582 120.500 -0.276 0.000 2.211 378 R HA -0.126 4.214 4.340 -0.000 0.000 0.240 378 R C 0.412 176.378 176.300 -0.557 0.000 1.144 378 R CA 0.885 56.702 56.100 -0.473 0.000 0.992 378 R CB -0.164 29.697 30.300 -0.732 0.000 0.869 378 R HN 0.220 nan 8.270 nan 0.000 0.462 379 F N -0.750 119.161 119.950 -0.064 0.000 2.893 379 F HA 0.178 4.705 4.527 -0.000 0.000 0.340 379 F C 1.222 177.005 175.800 -0.029 0.000 1.300 379 F CA -0.673 57.282 58.000 -0.076 0.000 1.227 379 F CB 0.790 39.722 39.000 -0.114 0.000 1.044 379 F HN -0.103 nan 8.300 nan 0.000 0.512 380 E N 0.804 121.064 120.200 0.100 0.000 2.065 380 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 380 E C 0.636 177.267 176.600 0.053 0.000 0.960 380 E CA 0.694 57.137 56.400 0.071 0.000 0.824 380 E CB 0.206 29.925 29.700 0.032 0.000 0.793 380 E HN 0.048 nan 8.360 nan 0.000 0.459 381 N N 1.073 119.789 118.700 0.027 0.000 2.918 381 N HA 0.163 4.903 4.740 -0.000 0.000 0.247 381 N C -2.267 173.256 175.510 0.022 0.000 1.117 381 N CA -1.898 51.161 53.050 0.015 0.000 1.005 381 N CB 1.049 39.530 38.487 -0.011 0.000 1.297 381 N HN 0.034 nan 8.380 nan 0.000 0.513 382 P HA -0.084 nan 4.420 nan 0.000 0.234 382 P C 1.063 178.378 177.300 0.025 0.000 1.162 382 P CA 0.700 63.837 63.100 0.062 0.000 0.759 382 P CB 0.373 32.101 31.700 0.048 0.000 0.813 383 S N -0.320 115.383 115.700 0.004 0.000 2.439 383 S HA 0.073 4.543 4.470 -0.000 0.000 0.224 383 S C 1.842 176.419 174.600 -0.039 0.000 1.029 383 S CA 0.607 58.800 58.200 -0.012 0.000 0.946 383 S CB -0.672 62.523 63.200 -0.009 0.000 0.797 383 S HN 0.100 nan 8.310 nan 0.000 0.504 384 A N 0.392 123.178 122.820 -0.057 0.000 2.235 384 A HA 0.383 4.702 4.320 -0.000 0.000 0.208 384 A C 0.476 177.963 177.584 -0.161 0.000 1.172 384 A CA -0.043 51.937 52.037 -0.095 0.000 0.786 384 A CB -0.521 18.423 19.000 -0.093 0.000 0.804 384 A HN 0.528 nan 8.150 nan 0.000 0.479 385 I N 1.559 122.036 120.570 -0.155 0.000 2.325 385 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 385 I C -2.180 173.856 176.117 -0.135 0.000 1.019 385 I CA -1.942 59.218 61.300 -0.232 0.000 1.302 385 I CB 1.199 39.081 38.000 -0.197 0.000 1.401 385 I HN 0.033 nan 8.210 nan 0.000 0.485 386 P HA 0.087 nan 4.420 nan 0.000 0.272 386 P C -0.582 176.695 177.300 -0.038 0.000 1.223 386 P CA -0.547 62.503 63.100 -0.083 0.000 0.784 386 P CB 0.437 32.089 31.700 -0.081 0.000 0.923 387 Q N 1.355 121.121 119.800 -0.057 0.000 2.394 387 Q HA 0.025 4.365 4.340 -0.000 0.000 0.248 387 Q C 0.449 176.427 176.000 -0.036 0.000 0.992 387 Q CA 0.498 56.251 55.803 -0.084 0.000 0.888 387 Q CB -0.215 28.394 28.738 -0.215 0.000 1.257 387 Q HN 0.626 nan 8.270 nan 0.000 0.462 388 H N -0.143 119.011 119.070 0.140 0.000 3.641 388 H HA -0.267 4.289 4.556 -0.000 0.000 0.193 388 H C 0.524 175.980 175.328 0.213 0.000 1.013 388 H CA 0.531 56.681 56.048 0.169 0.000 1.212 388 H CB -1.175 28.668 29.762 0.136 0.000 1.089 388 H HN 0.585 nan 8.280 nan 0.000 0.339 389 A N 0.339 123.356 122.820 0.329 0.000 2.095 389 A HA 0.263 4.583 4.320 -0.000 0.000 0.212 389 A C 0.551 178.506 177.584 0.618 0.000 1.162 389 A CA 0.681 52.935 52.037 0.363 0.000 0.753 389 A CB 0.330 19.386 19.000 0.094 0.000 0.840 389 A HN 0.280 nan 8.150 nan 0.000 0.468 390 F N 0.785 120.944 119.950 0.347 0.000 2.660 390 F HA 0.381 4.908 4.527 -0.000 0.000 0.352 390 F C 0.070 176.068 175.800 0.330 0.000 1.257 390 F CA -0.732 57.444 58.000 0.294 0.000 1.200 390 F CB 0.838 40.059 39.000 0.367 0.000 1.473 390 F HN -0.143 nan 8.300 nan 0.000 0.561 391 K N 4.806 125.394 120.400 0.314 0.000 3.173 391 K HA 0.186 4.506 4.320 -0.000 0.000 0.255 391 K C -1.812 174.876 176.600 0.147 0.000 1.235 391 K CA -1.076 55.364 56.287 0.255 0.000 1.250 391 K CB 0.071 32.785 32.500 0.356 0.000 1.382 391 K HN 0.373 nan 8.250 nan 0.000 0.421 392 P HA -0.075 nan 4.420 nan 0.000 0.237 392 P C 0.092 177.225 177.300 -0.278 0.000 1.178 392 P CA 0.696 63.651 63.100 -0.241 0.000 0.766 392 P CB 0.078 31.462 31.700 -0.527 0.000 0.876 393 F N 0.011 119.936 119.950 -0.040 0.000 2.850 393 F HA 0.479 5.006 4.527 -0.000 0.000 0.329 393 F C 1.383 177.106 175.800 -0.129 0.000 1.182 393 F CA 0.144 58.115 58.000 -0.048 0.000 1.270 393 F CB 0.494 39.475 39.000 -0.032 0.000 0.979 393 F HN -0.008 nan 8.300 nan 0.000 0.506 394 G N 1.660 110.424 108.800 -0.061 0.000 2.728 394 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.294 394 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.294 394 G C -1.311 173.314 174.900 -0.458 0.000 1.342 394 G CA -0.806 43.990 45.100 -0.508 0.000 0.866 394 G HN 0.430 nan 8.290 nan 0.000 0.534 395 N N 0.391 118.717 118.700 -0.625 0.000 2.346 395 N HA 0.734 5.474 4.740 -0.000 0.000 0.289 395 N C 0.754 176.146 175.510 -0.197 0.000 1.027 395 N CA 1.746 54.598 53.050 -0.331 0.000 0.864 395 N CB 1.523 39.791 38.487 -0.365 0.000 1.370 395 N HN 2.507 nan 8.380 nan 0.000 0.481 396 G N 3.030 111.792 108.800 -0.063 0.000 2.498 396 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.245 396 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.245 396 G C 0.483 175.392 174.900 0.016 0.000 1.204 396 G CA 0.464 45.559 45.100 -0.009 0.000 0.933 396 G HN 0.747 nan 8.290 nan 0.000 0.574 397 Q N -0.095 119.732 119.800 0.045 0.000 2.297 397 Q HA 0.153 4.493 4.340 -0.000 0.000 0.204 397 Q C 1.202 177.345 176.000 0.238 0.000 0.962 397 Q CA 1.094 57.001 55.803 0.173 0.000 0.879 397 Q CB 0.085 28.953 28.738 0.218 0.000 0.947 397 Q HN 0.383 nan 8.270 nan 0.000 0.462 398 R N 1.350 121.844 120.500 -0.010 0.000 3.070 398 R HA 0.600 4.940 4.340 -0.000 0.000 0.252 398 R C -0.773 175.413 176.300 -0.190 0.000 1.370 398 R CA 0.062 56.080 56.100 -0.137 0.000 1.482 398 R CB 0.512 30.601 30.300 -0.351 0.000 1.220 398 R HN 0.295 nan 8.270 nan 0.000 0.622 399 A N 0.291 123.049 122.820 -0.103 0.000 2.486 399 A HA 0.356 4.676 4.320 -0.000 0.000 0.277 399 A C -0.664 176.845 177.584 -0.126 0.000 1.282 399 A CA -0.663 51.285 52.037 -0.149 0.000 0.784 399 A CB 1.136 20.077 19.000 -0.099 0.000 1.350 399 A HN 0.558 nan 8.150 nan 0.000 0.454 400 C N 2.283 121.540 119.300 -0.071 0.000 2.492 400 C HA 0.324 4.784 4.460 -0.000 0.000 0.362 400 C C 1.792 176.693 174.990 -0.149 0.000 1.207 400 C CA -0.498 58.487 59.018 -0.056 0.000 1.626 400 C CB -2.526 25.358 27.740 0.240 0.000 2.239 400 C HN 0.500 nan 8.230 nan 0.000 0.547 401 I N 4.525 124.965 120.570 -0.217 0.000 2.290 401 I HA -0.132 4.038 4.170 -0.000 0.000 0.253 401 I C 2.057 177.788 176.117 -0.643 0.000 1.112 401 I CA 2.124 63.200 61.300 -0.374 0.000 1.377 401 I CB -1.260 36.513 38.000 -0.378 0.000 1.060 401 I HN 0.889 nan 8.210 nan 0.000 0.428 402 G N 0.031 108.554 108.800 -0.462 0.000 3.651 402 G HA2 0.107 4.067 3.960 -0.000 0.000 0.279 402 G HA3 0.107 4.067 3.960 -0.000 0.000 0.279 402 G C 1.207 176.156 174.900 0.082 0.000 1.024 402 G CA 0.130 45.027 45.100 -0.337 0.000 0.813 402 G HN 0.403 nan 8.290 nan 0.000 0.518 403 Q N 0.313 120.064 119.800 -0.081 0.000 1.943 403 Q HA -0.326 4.014 4.340 -0.000 0.000 0.213 403 Q C 2.324 178.285 176.000 -0.066 0.000 1.017 403 Q CA 2.445 58.062 55.803 -0.310 0.000 0.874 403 Q CB -0.236 28.037 28.738 -0.774 0.000 0.960 403 Q HN 0.243 nan 8.270 nan 0.000 0.417 404 Q N -0.288 119.496 119.800 -0.027 0.000 2.224 404 Q HA -0.232 4.108 4.340 -0.000 0.000 0.213 404 Q C 1.726 177.908 176.000 0.304 0.000 0.998 404 Q CA 2.230 58.113 55.803 0.134 0.000 0.895 404 Q CB -0.745 28.076 28.738 0.138 0.000 0.926 404 Q HN 0.621 nan 8.270 nan 0.000 0.417 405 F N -0.440 119.658 119.950 0.246 0.000 2.102 405 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 405 F C 1.942 177.894 175.800 0.254 0.000 1.105 405 F CA 1.447 59.628 58.000 0.301 0.000 1.239 405 F CB -0.406 38.812 39.000 0.364 0.000 0.991 405 F HN 0.145 nan 8.300 nan 0.000 0.474 406 A N 0.383 123.432 122.820 0.382 0.000 1.835 406 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 406 A C 1.978 179.671 177.584 0.182 0.000 1.199 406 A CA 1.783 53.993 52.037 0.289 0.000 0.615 406 A CB -1.286 17.949 19.000 0.391 0.000 0.838 406 A HN 0.358 nan 8.150 nan 0.000 0.444 407 L N -0.572 120.779 121.223 0.212 0.000 2.129 407 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 407 L C 2.248 179.187 176.870 0.116 0.000 1.087 407 L CA 2.330 57.270 54.840 0.167 0.000 0.757 407 L CB -1.316 40.832 42.059 0.149 0.000 0.896 407 L HN 0.676 nan 8.230 nan 0.000 0.434 408 H N -0.220 118.851 119.070 0.002 0.000 2.368 408 H HA -0.151 4.405 4.556 -0.000 0.000 0.303 408 H C 2.244 177.499 175.328 -0.123 0.000 1.043 408 H CA 1.996 57.999 56.048 -0.074 0.000 1.238 408 H CB -0.192 29.526 29.762 -0.072 0.000 1.417 408 H HN 0.302 nan 8.280 nan 0.000 0.548 409 E N -0.268 119.754 120.200 -0.296 0.000 2.257 409 E HA -0.374 3.976 4.350 -0.000 0.000 0.229 409 E C 2.100 178.604 176.600 -0.160 0.000 1.089 409 E CA 1.721 57.948 56.400 -0.289 0.000 0.947 409 E CB -0.381 29.151 29.700 -0.281 0.000 0.808 409 E HN 0.566 nan 8.360 nan 0.000 0.471 410 A N -0.146 122.637 122.820 -0.061 0.000 1.828 410 A HA -0.209 4.111 4.320 -0.000 0.000 0.215 410 A C 2.431 180.010 177.584 -0.008 0.000 1.203 410 A CA 2.400 54.442 52.037 0.010 0.000 0.614 410 A CB -1.261 17.788 19.000 0.082 0.000 0.844 410 A HN 0.389 nan 8.150 nan 0.000 0.445 411 T N 0.352 114.900 114.554 -0.010 0.000 2.649 411 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 411 T C 1.847 176.508 174.700 -0.065 0.000 1.036 411 T CA 1.963 64.053 62.100 -0.017 0.000 1.157 411 T CB -0.602 68.253 68.868 -0.021 0.000 0.861 411 T HN 0.472 nan 8.240 nan 0.000 0.445 412 L N 0.909 122.018 121.223 -0.190 0.000 2.012 412 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 412 L C 2.441 179.256 176.870 -0.092 0.000 1.073 412 L CA 1.605 56.323 54.840 -0.203 0.000 0.748 412 L CB -1.055 40.764 42.059 -0.399 0.000 0.891 412 L HN 0.125 nan 8.230 nan 0.000 0.431 413 V N -0.703 119.161 119.914 -0.083 0.000 2.379 413 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 413 V C 2.581 178.702 176.094 0.046 0.000 1.044 413 V CA 1.687 63.964 62.300 -0.038 0.000 1.036 413 V CB -0.118 31.670 31.823 -0.058 0.000 0.664 413 V HN 0.542 nan 8.190 nan 0.000 0.453 414 L N -0.014 121.249 121.223 0.066 0.000 2.043 414 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 414 L C 2.400 179.379 176.870 0.182 0.000 1.075 414 L CA 2.012 56.934 54.840 0.137 0.000 0.752 414 L CB -1.089 41.052 42.059 0.137 0.000 0.891 414 L HN 0.504 nan 8.230 nan 0.000 0.432 415 G N 0.093 108.970 108.800 0.128 0.000 2.587 415 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.217 415 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.217 415 G C 1.460 176.473 174.900 0.188 0.000 1.240 415 G CA 1.226 46.409 45.100 0.137 0.000 0.794 415 G HN 0.344 nan 8.290 nan 0.000 0.580 416 M N -0.409 119.291 119.600 0.167 0.000 2.149 416 M HA 0.005 4.485 4.480 -0.000 0.000 0.261 416 M C 2.757 179.304 176.300 0.412 0.000 1.064 416 M CA 1.371 56.817 55.300 0.243 0.000 1.102 416 M CB -0.509 32.157 32.600 0.111 0.000 1.369 416 M HN 0.219 nan 8.290 nan 0.000 0.408 417 M N 0.602 120.452 119.600 0.417 0.000 2.059 417 M HA -0.172 4.308 4.480 -0.000 0.000 0.259 417 M C 2.256 179.050 176.300 0.822 0.000 1.072 417 M CA 1.743 57.489 55.300 0.744 0.000 1.117 417 M CB -0.410 32.557 32.600 0.611 0.000 1.320 417 M HN 0.221 nan 8.290 nan 0.000 0.408 418 L N 0.165 121.740 121.223 0.586 0.000 2.043 418 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 418 L C 2.525 179.552 176.870 0.262 0.000 1.075 418 L CA 1.636 56.756 54.840 0.467 0.000 0.752 418 L CB -0.612 41.650 42.059 0.338 0.000 0.891 418 L HN 0.315 nan 8.230 nan 0.000 0.432 419 K N -0.622 119.894 120.400 0.194 0.000 1.991 419 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 419 K C 1.976 178.465 176.600 -0.184 0.000 1.049 419 K CA 1.749 58.032 56.287 -0.006 0.000 0.932 419 K CB -0.238 32.229 32.500 -0.056 0.000 0.717 419 K HN 0.438 nan 8.250 nan 0.000 0.441 420 H N -1.511 117.435 119.070 -0.208 0.000 2.551 420 H HA 0.085 4.641 4.556 -0.000 0.000 0.266 420 H C -0.335 174.423 175.328 -0.950 0.000 0.977 420 H CA 0.325 55.990 56.048 -0.637 0.000 1.163 420 H CB 0.207 29.389 29.762 -0.968 0.000 1.381 420 H HN 0.067 nan 8.280 nan 0.000 0.581 421 F N 0.837 120.737 119.950 -0.083 0.000 2.578 421 F HA 0.204 4.731 4.527 -0.000 0.000 0.311 421 F C -0.723 174.690 175.800 -0.645 0.000 1.094 421 F CA -1.506 56.211 58.000 -0.471 0.000 0.923 421 F CB 1.555 40.017 39.000 -0.898 0.000 1.230 421 F HN -0.127 nan 8.300 nan 0.000 0.450 422 D N 1.916 122.108 120.400 -0.347 0.000 2.274 422 D HA 0.433 5.073 4.640 -0.000 0.000 0.239 422 D C -1.150 174.904 176.300 -0.409 0.000 1.104 422 D CA -0.254 53.573 54.000 -0.288 0.000 0.840 422 D CB 0.703 41.444 40.800 -0.098 0.000 1.100 422 D HN 0.057 nan 8.370 nan 0.000 0.477 423 F N 1.238 121.251 119.950 0.105 0.000 2.411 423 F HA 0.230 4.757 4.527 -0.000 0.000 0.355 423 F C 0.935 176.759 175.800 0.040 0.000 1.117 423 F CA -0.845 57.179 58.000 0.040 0.000 1.139 423 F CB 1.049 40.076 39.000 0.044 0.000 1.120 423 F HN 0.316 nan 8.300 nan 0.000 0.493 424 E N 2.904 123.212 120.200 0.180 0.000 2.129 424 E HA 0.062 4.412 4.350 -0.000 0.000 0.268 424 E C -0.645 176.070 176.600 0.192 0.000 0.900 424 E CA -0.661 55.828 56.400 0.147 0.000 0.755 424 E CB 0.830 30.586 29.700 0.092 0.000 1.117 424 E HN 0.509 nan 8.360 nan 0.000 0.410 425 D N 4.027 124.553 120.400 0.210 0.000 2.750 425 D HA -0.138 4.502 4.640 -0.000 0.000 0.225 425 D C 0.800 177.239 176.300 0.232 0.000 1.067 425 D CA 0.304 54.451 54.000 0.245 0.000 1.223 425 D CB -0.642 40.260 40.800 0.170 0.000 1.143 425 D HN 0.612 nan 8.370 nan 0.000 0.460 426 H N -0.934 118.180 119.070 0.073 0.000 2.571 426 H HA 0.026 4.582 4.556 -0.000 0.000 0.283 426 H C 0.753 176.098 175.328 0.030 0.000 1.075 426 H CA 1.006 57.078 56.048 0.041 0.000 1.191 426 H CB 0.042 29.817 29.762 0.021 0.000 1.309 426 H HN 0.172 nan 8.280 nan 0.000 0.628 427 T N -4.388 110.065 114.554 -0.168 0.000 3.333 427 T HA -0.025 4.325 4.350 -0.000 0.000 0.289 427 T C 0.546 175.218 174.700 -0.047 0.000 0.866 427 T CA 0.015 61.987 62.100 -0.213 0.000 0.872 427 T CB -0.714 67.964 68.868 -0.316 0.000 1.227 427 T HN 0.422 nan 8.240 nan 0.000 0.676 428 N N 0.786 119.503 118.700 0.029 0.000 2.708 428 N HA -0.255 4.485 4.740 -0.000 0.000 0.249 428 N C -0.233 175.307 175.510 0.049 0.000 1.097 428 N CA 0.780 53.855 53.050 0.042 0.000 0.710 428 N CB -2.492 35.998 38.487 0.004 0.000 1.032 428 N HN 0.799 nan 8.380 nan 0.000 0.551 429 Y N 0.268 120.565 120.300 -0.005 0.000 2.979 429 Y HA -0.161 4.389 4.550 -0.000 0.000 0.386 429 Y C 0.499 176.406 175.900 0.012 0.000 1.145 429 Y CA 1.356 59.461 58.100 0.008 0.000 1.575 429 Y CB 0.153 38.651 38.460 0.062 0.000 1.032 429 Y HN 0.396 nan 8.280 nan 0.000 0.559 430 E N 5.739 125.557 120.200 -0.636 0.000 2.179 430 E HA 0.359 4.709 4.350 -0.000 0.000 0.275 430 E C -1.781 174.245 176.600 -0.956 0.000 0.945 430 E CA -1.018 55.086 56.400 -0.495 0.000 0.792 430 E CB 1.020 30.547 29.700 -0.288 0.000 1.125 430 E HN 0.626 nan 8.360 nan 0.000 0.397 431 L N 4.154 125.013 121.223 -0.607 0.000 2.433 431 L HA 0.290 4.630 4.340 -0.000 0.000 0.275 431 L C -0.764 175.845 176.870 -0.436 0.000 1.128 431 L CA 0.559 55.016 54.840 -0.638 0.000 0.875 431 L CB 0.393 42.131 42.059 -0.535 0.000 1.171 431 L HN 0.455 nan 8.230 nan 0.000 0.463 432 D N 5.619 125.809 120.400 -0.349 0.000 2.441 432 D HA 0.297 4.937 4.640 -0.000 0.000 0.231 432 D C -0.557 175.616 176.300 -0.211 0.000 1.073 432 D CA -0.165 53.706 54.000 -0.215 0.000 0.850 432 D CB 0.533 41.251 40.800 -0.138 0.000 1.062 432 D HN 0.442 nan 8.370 nan 0.000 0.524 433 I N 3.561 123.975 120.570 -0.260 0.000 2.291 433 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 433 I C 0.773 176.763 176.117 -0.212 0.000 1.064 433 I CA -0.667 60.458 61.300 -0.292 0.000 1.269 433 I CB 0.756 38.482 38.000 -0.457 0.000 1.418 433 I HN 0.084 nan 8.210 nan 0.000 0.485 434 K N 7.332 127.625 120.400 -0.179 0.000 2.339 434 K HA 0.175 4.495 4.320 -0.000 0.000 0.286 434 K C -0.335 176.192 176.600 -0.121 0.000 1.050 434 K CA -0.271 55.935 56.287 -0.135 0.000 0.956 434 K CB 0.661 33.093 32.500 -0.113 0.000 0.990 434 K HN 0.504 nan 8.250 nan 0.000 0.475 435 E N 3.360 123.498 120.200 -0.104 0.000 2.130 435 E HA 0.060 4.410 4.350 -0.000 0.000 0.284 435 E C -0.579 175.980 176.600 -0.068 0.000 1.018 435 E CA -0.394 55.955 56.400 -0.086 0.000 0.817 435 E CB 1.207 30.858 29.700 -0.082 0.000 1.078 435 E HN 0.649 nan 8.360 nan 0.000 0.396 436 T N 1.332 115.850 114.554 -0.059 0.000 3.444 436 T HA 0.338 4.688 4.350 -0.000 0.000 0.265 436 T C 0.948 175.627 174.700 -0.035 0.000 1.537 436 T CA -0.479 61.594 62.100 -0.045 0.000 1.530 436 T CB -0.547 68.293 68.868 -0.046 0.000 0.958 436 T HN 0.609 nan 8.240 nan 0.000 0.684 437 L N -1.013 120.190 121.223 -0.034 0.000 3.497 437 L HA -0.290 4.050 4.340 -0.000 0.000 0.054 437 L C 1.485 178.333 176.870 -0.036 0.000 4.400 437 L CA 1.869 56.690 54.840 -0.031 0.000 0.545 437 L CB -2.955 39.089 42.059 -0.026 0.000 3.530 437 L HN 0.760 nan 8.230 nan 0.000 0.785 438 T N 1.517 116.045 114.554 -0.042 0.000 2.856 438 T HA 0.417 4.767 4.350 -0.000 0.000 0.329 438 T C -0.170 174.513 174.700 -0.028 0.000 1.094 438 T CA -0.326 61.753 62.100 -0.035 0.000 1.112 438 T CB 0.544 69.380 68.868 -0.053 0.000 1.009 438 T HN 0.282 nan 8.240 nan 0.000 0.550 439 L N 1.696 122.926 121.223 0.012 0.000 2.334 439 L HA 0.700 5.039 4.340 -0.000 0.000 0.276 439 L C 0.315 177.236 176.870 0.084 0.000 1.014 439 L CA -0.930 53.934 54.840 0.040 0.000 0.815 439 L CB 1.825 43.939 42.059 0.091 0.000 1.268 439 L HN 0.759 nan 8.230 nan 0.000 0.428 440 K N 2.809 123.159 120.400 -0.082 0.000 2.557 440 K HA 0.384 4.704 4.320 -0.000 0.000 0.257 440 K C -2.750 173.554 176.600 -0.493 0.000 0.933 440 K CA -1.682 54.420 56.287 -0.308 0.000 0.820 440 K CB 2.913 35.297 32.500 -0.193 0.000 1.330 440 K HN 0.127 nan 8.250 nan 0.000 0.432 441 P HA -0.039 nan 4.420 nan 0.000 0.262 441 P C -1.197 175.941 177.300 -0.271 0.000 1.199 441 P CA 0.227 62.971 63.100 -0.594 0.000 0.763 441 P CB 0.522 31.776 31.700 -0.744 0.000 0.790 442 E N 2.692 122.823 120.200 -0.116 0.000 2.231 442 E HA 0.391 4.741 4.350 -0.000 0.000 0.277 442 E C 0.901 177.551 176.600 0.083 0.000 0.999 442 E CA -0.441 55.934 56.400 -0.043 0.000 0.827 442 E CB 0.201 29.872 29.700 -0.049 0.000 1.101 442 E HN 0.659 nan 8.360 nan 0.000 0.393 443 G N 3.917 112.736 108.800 0.031 0.000 2.168 443 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 443 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 443 G C -0.157 174.768 174.900 0.042 0.000 0.997 443 G CA 0.354 45.506 45.100 0.087 0.000 0.708 443 G HN 0.484 nan 8.290 nan 0.000 0.520 444 F N 2.384 122.008 119.950 -0.542 0.000 2.494 444 F HA 0.536 5.063 4.527 -0.000 0.000 0.369 444 F C 0.531 176.047 175.800 -0.473 0.000 1.098 444 F CA -1.242 56.074 58.000 -1.139 0.000 1.154 444 F CB 0.349 38.668 39.000 -1.136 0.000 1.103 444 F HN 0.530 nan 8.300 nan 0.000 0.549 445 V N 5.880 125.778 119.914 -0.027 0.000 2.919 445 V HA 0.942 5.062 4.120 -0.000 0.000 0.316 445 V C -0.585 175.518 176.094 0.015 0.000 1.077 445 V CA -0.443 61.801 62.300 -0.092 0.000 0.977 445 V CB 1.169 33.107 31.823 0.193 0.000 1.039 445 V HN 0.900 nan 8.190 nan 0.000 0.441 446 V N -0.278 119.578 119.914 -0.097 0.000 3.206 446 V HA 0.766 4.886 4.120 -0.000 0.000 0.305 446 V C -0.958 175.000 176.094 -0.226 0.000 1.257 446 V CA -1.036 61.245 62.300 -0.032 0.000 1.057 446 V CB 2.042 33.766 31.823 -0.164 0.000 1.075 446 V HN 1.085 nan 8.190 nan 0.000 0.443 447 K N 1.100 121.370 120.400 -0.217 0.000 2.376 447 K HA 0.861 5.181 4.320 -0.000 0.000 0.257 447 K C -0.659 175.877 176.600 -0.106 0.000 0.939 447 K CA -0.086 56.032 56.287 -0.282 0.000 0.809 447 K CB 1.870 34.127 32.500 -0.405 0.000 1.121 447 K HN 1.312 nan 8.250 nan 0.000 0.425 448 A N 4.538 127.258 122.820 -0.166 0.000 2.267 448 A HA 0.463 4.783 4.320 -0.000 0.000 0.315 448 A C -0.914 176.620 177.584 -0.083 0.000 1.297 448 A CA -0.762 51.190 52.037 -0.141 0.000 0.865 448 A CB 0.499 19.265 19.000 -0.389 0.000 1.165 448 A HN 0.445 nan 8.150 nan 0.000 0.513 449 K N 1.297 121.667 120.400 -0.049 0.000 2.123 449 K HA 0.504 4.824 4.320 -0.000 0.000 0.259 449 K C -0.152 176.527 176.600 0.131 0.000 0.960 449 K CA -0.439 55.873 56.287 0.041 0.000 0.872 449 K CB 1.686 34.184 32.500 -0.003 0.000 1.079 449 K HN 0.622 nan 8.250 nan 0.000 0.440 450 S N 2.065 117.840 115.700 0.124 0.000 2.481 450 S HA 0.153 4.623 4.470 -0.000 0.000 0.276 450 S C 0.603 175.163 174.600 -0.065 0.000 1.247 450 S CA -0.524 57.696 58.200 0.034 0.000 1.053 450 S CB 0.486 63.721 63.200 0.057 0.000 0.925 450 S HN 0.310 nan 8.310 nan 0.000 0.491 451 K N 1.855 122.158 120.400 -0.162 0.000 2.630 451 K HA 0.076 4.396 4.320 -0.000 0.000 0.204 451 K C 0.025 176.543 176.600 -0.137 0.000 1.024 451 K CA -0.141 56.057 56.287 -0.149 0.000 1.157 451 K CB -0.238 32.147 32.500 -0.191 0.000 0.899 451 K HN 0.525 nan 8.250 nan 0.000 0.501 452 K N 1.336 121.674 120.400 -0.103 0.000 3.491 452 K HA -0.207 4.113 4.320 -0.000 0.000 0.271 452 K C -0.600 175.964 176.600 -0.060 0.000 0.852 452 K CA 0.679 56.931 56.287 -0.057 0.000 0.651 452 K CB -1.249 31.232 32.500 -0.033 0.000 1.568 452 K HN 0.369 nan 8.250 nan 0.000 0.452 453 I N 1.794 122.320 120.570 -0.073 0.000 2.354 453 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 453 I C -1.411 174.746 176.117 0.065 0.000 0.989 453 I CA -2.344 58.915 61.300 -0.068 0.000 1.188 453 I CB 1.259 39.101 38.000 -0.264 0.000 1.342 453 I HN 0.023 nan 8.210 nan 0.000 0.457 454 P HA 0.371 nan 4.420 nan 0.000 0.273 454 P C -0.860 176.516 177.300 0.127 0.000 1.250 454 P CA -0.175 62.964 63.100 0.065 0.000 0.793 454 P CB 1.161 32.877 31.700 0.027 0.000 1.011 455 L N 0.000 121.274 121.223 0.085 0.000 2.949 455 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 455 L CA 0.000 54.886 54.840 0.077 0.000 0.813 455 L CB 0.000 42.108 42.059 0.082 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502