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 2hpd_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 FLIAGHETTS 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 KKIPLGG 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 0.000 174.637 174.700 -0.105 0.000 1.109 1 T CA 0.000 62.051 62.100 -0.081 0.000 1.349 1 T CB 0.000 68.812 68.868 -0.093 0.000 0.612 2 I N 1.049 121.550 120.570 -0.116 0.000 2.710 2 I HA 0.541 5.402 4.170 1.152 0.000 0.290 2 I C -1.825 174.214 176.117 -0.130 0.000 1.318 2 I CA -0.564 60.660 61.300 -0.127 0.000 1.045 2 I CB 1.848 39.808 38.000 -0.067 0.000 1.307 2 I HN 0.672 nan 8.210 nan 0.000 0.424 3 K N 4.829 125.118 120.400 -0.185 0.000 2.443 3 K HA 0.403 5.414 4.320 1.152 0.000 0.251 3 K C -0.847 175.759 176.600 0.009 0.000 0.972 3 K CA -0.797 55.421 56.287 -0.115 0.000 0.833 3 K CB 2.645 35.024 32.500 -0.202 0.000 1.317 3 K HN 0.520 nan 8.250 nan 0.000 0.441 4 E N 2.910 123.152 120.200 0.069 0.000 2.283 4 E HA 0.121 5.163 4.350 1.152 0.000 0.278 4 E C -0.890 175.828 176.600 0.197 0.000 1.027 4 E CA -0.299 56.166 56.400 0.108 0.000 0.843 4 E CB 1.058 30.798 29.700 0.066 0.000 1.062 4 E HN 0.444 nan 8.360 nan 0.000 0.401 5 M N 5.333 125.064 119.600 0.218 0.000 2.217 5 M HA 0.254 5.425 4.480 1.152 0.000 0.354 5 M C -2.200 174.178 176.300 0.129 0.000 1.225 5 M CA -1.667 53.752 55.300 0.199 0.000 1.137 5 M CB 0.919 33.573 32.600 0.090 0.000 1.576 5 M HN 0.304 nan 8.290 nan 0.000 0.461 6 P HA 0.019 nan 4.420 nan 0.000 0.266 6 P C -1.728 175.656 177.300 0.140 0.000 1.195 6 P CA 0.148 63.316 63.100 0.114 0.000 0.768 6 P CB 0.437 32.206 31.700 0.116 0.000 0.838 7 Q N 3.031 122.887 119.800 0.095 0.000 2.309 7 Q HA 0.392 5.423 4.340 1.152 0.000 0.273 7 Q C -2.641 173.373 176.000 0.023 0.000 1.040 7 Q CA -2.098 53.766 55.803 0.100 0.000 0.834 7 Q CB 1.890 30.663 28.738 0.059 0.000 1.345 7 Q HN 0.268 nan 8.270 nan 0.000 0.414 8 P HA 0.095 nan 4.420 nan 0.000 0.271 8 P C -1.126 176.124 177.300 -0.082 0.000 1.244 8 P CA -0.252 62.822 63.100 -0.044 0.000 0.793 8 P CB 0.657 32.338 31.700 -0.031 0.000 0.984 9 K N 0.212 120.539 120.400 -0.121 0.000 2.355 9 K HA 0.307 5.318 4.320 1.152 0.000 0.270 9 K C 0.643 176.984 176.600 -0.432 0.000 1.003 9 K CA 0.088 56.194 56.287 -0.301 0.000 0.957 9 K CB -0.401 31.816 32.500 -0.473 0.000 0.939 9 K HN 0.515 nan 8.250 nan 0.000 0.482 10 T N -1.517 112.741 114.554 -0.494 0.000 2.925 10 T HA 0.602 5.643 4.350 1.152 0.000 0.285 10 T C -0.483 173.852 174.700 -0.609 0.000 1.021 10 T CA -0.798 61.077 62.100 -0.376 0.000 1.042 10 T CB 0.427 69.177 68.868 -0.197 0.000 1.037 10 T HN 0.280 nan 8.240 nan 0.000 0.481 11 F N 1.624 121.550 119.950 -0.039 0.000 2.449 11 F HA 0.581 5.799 4.527 1.152 0.000 0.344 11 F C 1.419 177.206 175.800 -0.020 0.000 1.180 11 F CA -0.141 57.844 58.000 -0.024 0.000 1.209 11 F CB 0.482 39.471 39.000 -0.019 0.000 1.440 11 F HN 1.283 nan 8.300 nan 0.000 0.526 12 G N 1.935 110.766 108.800 0.051 0.000 2.566 12 G HA2 -0.351 4.301 3.960 1.152 0.000 0.280 12 G HA3 -0.351 4.301 3.960 1.152 0.000 0.280 12 G C 1.224 176.146 174.900 0.036 0.000 1.225 12 G CA 0.407 45.531 45.100 0.040 0.000 0.966 12 G HN 0.539 nan 8.290 nan 0.000 0.560 13 E N 1.112 121.333 120.200 0.036 0.000 2.463 13 E HA -0.030 5.011 4.350 1.152 0.000 0.201 13 E C 2.436 179.060 176.600 0.039 0.000 1.045 13 E CA 1.535 57.953 56.400 0.030 0.000 0.872 13 E CB -0.260 29.456 29.700 0.026 0.000 0.797 13 E HN 0.694 nan 8.360 nan 0.000 0.538 14 L N 0.028 121.289 121.223 0.063 0.000 2.492 14 L HA -0.005 5.027 4.340 1.152 0.000 0.223 14 L C 0.843 177.752 176.870 0.066 0.000 1.132 14 L CA -0.017 54.865 54.840 0.071 0.000 0.850 14 L CB -0.332 41.780 42.059 0.088 0.000 0.966 14 L HN -0.112 nan 8.230 nan 0.000 0.454 15 K N 0.208 120.638 120.400 0.049 0.000 1.779 15 K HA -0.353 4.658 4.320 1.152 0.000 0.128 15 K C 0.717 177.324 176.600 0.011 0.000 1.288 15 K CA 2.204 58.484 56.287 -0.011 0.000 0.398 15 K CB -1.328 31.134 32.500 -0.064 0.000 0.609 15 K HN 0.223 nan 8.250 nan 0.000 0.874 16 N N 1.030 119.637 118.700 -0.155 0.000 2.398 16 N HA 0.074 5.505 4.740 1.152 0.000 0.188 16 N C 1.555 177.036 175.510 -0.049 0.000 1.122 16 N CA 0.302 53.227 53.050 -0.207 0.000 0.866 16 N CB 0.019 38.025 38.487 -0.801 0.000 0.970 16 N HN 0.262 nan 8.380 nan 0.000 0.462 17 L N 1.579 122.817 121.223 0.025 0.000 2.081 17 L HA -0.113 4.919 4.340 1.152 0.000 0.212 17 L C -0.973 175.975 176.870 0.131 0.000 1.080 17 L CA 1.879 56.809 54.840 0.151 0.000 0.754 17 L CB -0.681 41.445 42.059 0.112 0.000 0.893 17 L HN 0.087 nan 8.230 nan 0.000 0.433 18 P HA -0.130 nan 4.420 nan 0.000 0.225 18 P C 1.379 178.657 177.300 -0.037 0.000 1.148 18 P CA 0.795 63.856 63.100 -0.064 0.000 0.779 18 P CB 0.088 31.619 31.700 -0.283 0.000 0.780 19 L N -1.807 119.461 121.223 0.075 0.000 2.554 19 L HA 0.044 5.075 4.340 1.152 0.000 0.226 19 L C 1.150 178.099 176.870 0.132 0.000 1.137 19 L CA 1.174 56.082 54.840 0.114 0.000 0.863 19 L CB -0.665 41.516 42.059 0.203 0.000 0.985 19 L HN 0.029 nan 8.230 nan 0.000 0.451 20 L N 0.188 121.506 121.223 0.158 0.000 2.892 20 L HA 0.250 5.281 4.340 1.152 0.000 0.251 20 L C 0.307 177.213 176.870 0.061 0.000 1.339 20 L CA 0.059 54.959 54.840 0.099 0.000 0.900 20 L CB 0.063 42.187 42.059 0.109 0.000 1.246 20 L HN 0.226 nan 8.230 nan 0.000 0.524 21 N N 1.515 120.234 118.700 0.032 0.000 3.194 21 N HA 0.197 5.628 4.740 1.152 0.000 0.271 21 N C -0.689 174.822 175.510 0.003 0.000 1.308 21 N CA 0.014 53.073 53.050 0.015 0.000 1.042 21 N CB 0.533 39.018 38.487 -0.004 0.000 1.310 21 N HN 0.356 nan 8.380 nan 0.000 0.502 22 T N -2.321 112.234 114.554 0.002 0.000 2.792 22 T HA 0.226 5.268 4.350 1.152 0.000 0.303 22 T C -0.227 174.469 174.700 -0.006 0.000 1.310 22 T CA -0.731 61.365 62.100 -0.007 0.000 1.007 22 T CB 1.577 70.437 68.868 -0.013 0.000 1.335 22 T HN -0.101 nan 8.240 nan 0.000 0.504 23 D N 0.262 120.656 120.400 -0.010 0.000 2.340 23 D HA 0.167 5.498 4.640 1.152 0.000 0.217 23 D C -0.057 176.234 176.300 -0.014 0.000 1.081 23 D CA 0.186 54.181 54.000 -0.008 0.000 0.842 23 D CB 0.378 41.173 40.800 -0.008 0.000 0.934 23 D HN 0.450 nan 8.370 nan 0.000 0.511 24 K N 1.517 121.905 120.400 -0.020 0.000 2.682 24 K HA 0.178 5.189 4.320 1.152 0.000 0.189 24 K C -1.854 174.730 176.600 -0.027 0.000 1.062 24 K CA -1.290 54.982 56.287 -0.026 0.000 0.997 24 K CB 2.101 34.579 32.500 -0.036 0.000 1.405 24 K HN -0.080 nan 8.250 nan 0.000 0.588 25 P HA -0.112 nan 4.420 nan 0.000 0.217 25 P C 1.423 178.677 177.300 -0.078 0.000 1.154 25 P CA 0.708 63.771 63.100 -0.061 0.000 0.841 25 P CB 0.301 31.962 31.700 -0.065 0.000 0.788 26 V N 0.805 120.692 119.914 -0.044 0.000 2.332 26 V HA -0.253 4.558 4.120 1.152 0.000 0.248 26 V C 2.828 178.922 176.094 0.001 0.000 1.055 26 V CA 2.006 64.289 62.300 -0.030 0.000 1.038 26 V CB -1.405 30.432 31.823 0.024 0.000 0.651 26 V HN 0.142 nan 8.190 nan 0.000 0.450 27 Q N -0.762 119.054 119.800 0.026 0.000 2.224 27 Q HA -0.079 4.952 4.340 1.152 0.000 0.203 27 Q C 2.331 178.340 176.000 0.014 0.000 0.970 27 Q CA 1.497 57.336 55.803 0.060 0.000 0.865 27 Q CB -0.285 28.477 28.738 0.039 0.000 0.922 27 Q HN 0.706 nan 8.270 nan 0.000 0.445 28 A N 0.535 123.341 122.820 -0.024 0.000 1.874 28 A HA -0.081 4.931 4.320 1.152 0.000 0.214 28 A C 1.988 179.530 177.584 -0.070 0.000 1.189 28 A CA 0.701 52.715 52.037 -0.039 0.000 0.615 28 A CB -0.533 18.443 19.000 -0.039 0.000 0.830 28 A HN 0.270 nan 8.150 nan 0.000 0.443 29 L N -0.947 120.204 121.223 -0.120 0.000 2.127 29 L HA -0.227 4.804 4.340 1.152 0.000 0.211 29 L C 2.756 179.583 176.870 -0.072 0.000 1.089 29 L CA 1.461 56.206 54.840 -0.159 0.000 0.757 29 L CB -0.502 41.335 42.059 -0.370 0.000 0.899 29 L HN 0.415 nan 8.230 nan 0.000 0.434 30 M N -0.935 118.641 119.600 -0.040 0.000 2.175 30 M HA -0.175 4.996 4.480 1.152 0.000 0.264 30 M C 2.198 178.485 176.300 -0.022 0.000 1.063 30 M CA 1.507 56.801 55.300 -0.010 0.000 1.119 30 M CB -0.124 32.486 32.600 0.018 0.000 1.377 30 M HN -0.028 nan 8.290 nan 0.000 0.415 31 K N 0.803 121.185 120.400 -0.031 0.000 2.025 31 K HA 0.041 5.052 4.320 1.152 0.000 0.207 31 K C 1.597 178.145 176.600 -0.088 0.000 1.049 31 K CA 1.256 57.521 56.287 -0.038 0.000 0.933 31 K CB -0.530 31.956 32.500 -0.023 0.000 0.714 31 K HN 0.258 nan 8.250 nan 0.000 0.438 32 I N 0.606 121.086 120.570 -0.150 0.000 2.194 32 I HA -0.340 4.521 4.170 1.152 0.000 0.246 32 I C 2.144 178.040 176.117 -0.369 0.000 1.093 32 I CA 1.476 62.590 61.300 -0.310 0.000 1.355 32 I CB -0.411 37.292 38.000 -0.495 0.000 1.046 32 I HN 0.127 nan 8.210 nan 0.000 0.413 33 A N 0.163 122.863 122.820 -0.200 0.000 2.015 33 A HA -0.212 4.799 4.320 1.152 0.000 0.219 33 A C 1.940 179.517 177.584 -0.011 0.000 1.163 33 A CA 1.753 53.786 52.037 -0.007 0.000 0.646 33 A CB -0.481 18.613 19.000 0.156 0.000 0.806 33 A HN 0.364 nan 8.150 nan 0.000 0.448 34 D N -0.554 119.828 120.400 -0.030 0.000 2.117 34 D HA -0.157 5.174 4.640 1.152 0.000 0.197 34 D C 1.889 178.174 176.300 -0.025 0.000 0.987 34 D CA 1.514 55.504 54.000 -0.016 0.000 0.829 34 D CB -0.184 40.606 40.800 -0.015 0.000 0.961 34 D HN 0.753 nan 8.370 nan 0.000 0.460 35 E N 0.205 120.370 120.200 -0.058 0.000 2.028 35 E HA -0.058 4.983 4.350 1.152 0.000 0.190 35 E C 2.042 178.609 176.600 -0.055 0.000 0.984 35 E CA 0.462 56.827 56.400 -0.059 0.000 0.800 35 E CB 0.100 29.750 29.700 -0.083 0.000 0.758 35 E HN 0.186 nan 8.360 nan 0.000 0.448 36 L N -0.227 120.941 121.223 -0.092 0.000 2.529 36 L HA 0.283 5.314 4.340 1.152 0.000 0.223 36 L C 1.066 177.956 176.870 0.033 0.000 1.113 36 L CA 0.210 55.020 54.840 -0.049 0.000 0.861 36 L CB 0.322 42.305 42.059 -0.127 0.000 1.012 36 L HN 0.360 nan 8.230 nan 0.000 0.461 37 G N 1.310 110.137 108.800 0.046 0.000 2.610 37 G HA2 -0.242 4.409 3.960 1.152 0.000 0.304 37 G HA3 -0.242 4.409 3.960 1.152 0.000 0.304 37 G C 0.493 175.462 174.900 0.115 0.000 1.309 37 G CA 0.003 45.148 45.100 0.074 0.000 0.906 37 G HN 0.415 nan 8.290 nan 0.000 0.521 38 E N -0.784 119.465 120.200 0.082 0.000 2.396 38 E HA 0.056 5.098 4.350 1.152 0.000 0.200 38 E C 1.185 177.795 176.600 0.016 0.000 1.023 38 E CA 1.406 57.839 56.400 0.055 0.000 0.857 38 E CB 0.529 30.252 29.700 0.038 0.000 0.775 38 E HN 0.998 nan 8.360 nan 0.000 0.525 39 I N -0.029 120.550 120.570 0.015 0.000 2.722 39 I HA 0.435 5.296 4.170 1.152 0.000 0.292 39 I C -1.745 174.410 176.117 0.064 0.000 1.267 39 I CA -1.283 59.956 61.300 -0.101 0.000 1.036 39 I CB 1.458 39.226 38.000 -0.387 0.000 1.281 39 I HN 0.046 nan 8.210 nan 0.000 0.423 40 F N 4.980 124.914 119.950 -0.027 0.000 2.668 40 F HA 0.591 5.809 4.527 1.151 0.000 0.309 40 F C -1.508 174.342 175.800 0.083 0.000 1.117 40 F CA -0.994 57.023 58.000 0.027 0.000 0.951 40 F CB 1.112 40.160 39.000 0.081 0.000 1.323 40 F HN 0.361 nan 8.300 nan 0.000 0.451 41 K N 1.683 122.214 120.400 0.218 0.000 2.110 41 K HA 0.602 5.613 4.320 1.152 0.000 0.263 41 K C -2.203 174.610 176.600 0.354 0.000 0.975 41 K CA -0.535 55.837 56.287 0.140 0.000 0.895 41 K CB 1.549 34.100 32.500 0.084 0.000 1.060 41 K HN 0.765 nan 8.250 nan 0.000 0.448 42 F N 3.479 123.539 119.950 0.183 0.000 2.547 42 F HA 0.281 5.500 4.527 1.153 0.000 0.316 42 F C -1.304 174.584 175.800 0.147 0.000 1.121 42 F CA -0.519 57.642 58.000 0.268 0.000 0.911 42 F CB 1.452 40.730 39.000 0.463 0.000 1.179 42 F HN 0.602 nan 8.300 nan 0.000 0.443 43 E N 4.888 124.894 120.200 -0.322 0.000 2.266 43 E HA 0.835 5.876 4.350 1.152 0.000 0.268 43 E C -1.758 174.704 176.600 -0.229 0.000 0.879 43 E CA -1.404 54.915 56.400 -0.135 0.000 0.762 43 E CB 2.275 31.934 29.700 -0.068 0.000 1.199 43 E HN 0.712 nan 8.360 nan 0.000 0.422 44 A N 2.697 125.515 122.820 -0.003 0.000 2.386 44 A HA 0.649 5.660 4.320 1.152 0.000 0.308 44 A C -2.543 175.069 177.584 0.046 0.000 1.128 44 A CA -1.994 50.079 52.037 0.059 0.000 0.789 44 A CB 0.963 20.076 19.000 0.189 0.000 1.325 44 A HN 0.593 nan 8.150 nan 0.000 0.437 45 P HA 0.163 nan 4.420 nan 0.000 0.257 45 P C 0.813 178.140 177.300 0.046 0.000 1.189 45 P CA 1.867 64.990 63.100 0.039 0.000 0.780 45 P CB 0.181 31.905 31.700 0.040 0.000 0.772 46 G N 2.575 111.397 108.800 0.037 0.000 2.141 46 G HA2 -0.185 4.466 3.960 1.152 0.000 0.242 46 G HA3 -0.185 4.466 3.960 1.152 0.000 0.242 46 G C 0.047 174.970 174.900 0.039 0.000 0.982 46 G CA -0.461 44.660 45.100 0.034 0.000 0.662 46 G HN 0.609 nan 8.290 nan 0.000 0.527 47 R N -0.701 119.831 120.500 0.052 0.000 2.548 47 R HA 0.645 5.676 4.340 1.152 0.000 0.280 47 R C -1.088 175.254 176.300 0.070 0.000 1.061 47 R CA -0.537 55.599 56.100 0.061 0.000 0.915 47 R CB 2.176 32.531 30.300 0.092 0.000 1.210 47 R HN 0.281 nan 8.270 nan 0.000 0.442 48 V N 2.337 122.280 119.914 0.048 0.000 2.588 48 V HA 0.619 5.430 4.120 1.152 0.000 0.304 48 V C -0.242 175.862 176.094 0.016 0.000 1.042 48 V CA -0.474 61.855 62.300 0.048 0.000 0.877 48 V CB 2.354 34.190 31.823 0.022 0.000 0.996 48 V HN 0.819 nan 8.190 nan 0.000 0.425 49 T N 4.347 118.909 114.554 0.014 0.000 2.906 49 T HA 0.698 5.739 4.350 1.152 0.000 0.295 49 T C -0.679 173.874 174.700 -0.244 0.000 1.075 49 T CA -0.926 61.074 62.100 -0.168 0.000 1.005 49 T CB 2.045 70.723 68.868 -0.316 0.000 1.136 49 T HN 0.561 nan 8.240 nan 0.000 0.498 50 R N 0.344 120.593 120.500 -0.419 0.000 2.561 50 R HA 0.537 5.568 4.340 1.152 0.000 0.297 50 R C -1.621 174.278 176.300 -0.669 0.000 0.969 50 R CA -0.759 55.100 56.100 -0.402 0.000 0.879 50 R CB 1.602 31.746 30.300 -0.259 0.000 1.178 50 R HN 0.569 nan 8.270 nan 0.000 0.445 51 Y N 2.865 122.793 120.300 -0.620 0.000 2.335 51 Y HA 0.399 5.640 4.550 1.152 0.000 0.338 51 Y C -0.080 175.534 175.900 -0.477 0.000 0.977 51 Y CA -0.690 57.035 58.100 -0.626 0.000 1.114 51 Y CB 1.344 39.210 38.460 -0.991 0.000 1.182 51 Y HN 0.234 nan 8.280 nan 0.000 0.463 52 L N 2.316 123.400 121.223 -0.233 0.000 2.325 52 L HA 0.505 5.536 4.340 1.152 0.000 0.278 52 L C 0.375 177.175 176.870 -0.117 0.000 1.023 52 L CA -0.365 54.361 54.840 -0.189 0.000 0.811 52 L CB 1.726 43.640 42.059 -0.241 0.000 1.249 52 L HN 0.635 nan 8.230 nan 0.000 0.431 53 S N -0.629 115.037 115.700 -0.056 0.000 2.728 53 S HA 0.100 5.261 4.470 1.152 0.000 0.257 53 S C 0.293 174.898 174.600 0.007 0.000 1.060 53 S CA -0.372 57.819 58.200 -0.014 0.000 1.126 53 S CB 0.737 63.959 63.200 0.037 0.000 1.099 53 S HN 0.773 nan 8.310 nan 0.000 0.617 54 S N 0.629 116.330 115.700 0.000 0.000 2.648 54 S HA 0.465 5.626 4.470 1.152 0.000 0.305 54 S C 0.588 175.209 174.600 0.034 0.000 1.094 54 S CA -0.626 57.594 58.200 0.034 0.000 0.983 54 S CB 1.579 64.800 63.200 0.035 0.000 1.101 54 S HN 0.026 nan 8.310 nan 0.000 0.514 55 Q N 0.852 120.691 119.800 0.065 0.000 2.119 55 Q HA -0.124 4.907 4.340 1.152 0.000 0.201 55 Q C 2.070 178.095 176.000 0.041 0.000 0.972 55 Q CA 1.183 57.029 55.803 0.071 0.000 0.847 55 Q CB -0.296 28.490 28.738 0.079 0.000 0.903 55 Q HN 0.836 nan 8.270 nan 0.000 0.433 56 R N -0.016 120.504 120.500 0.033 0.000 2.112 56 R HA -0.161 4.871 4.340 1.152 0.000 0.242 56 R C 2.418 178.727 176.300 0.015 0.000 1.137 56 R CA 1.739 57.856 56.100 0.029 0.000 0.944 56 R CB -0.287 30.034 30.300 0.035 0.000 0.857 56 R HN 0.322 nan 8.270 nan 0.000 0.435 57 L N -0.222 121.000 121.223 -0.003 0.000 2.209 57 L HA -0.027 5.005 4.340 1.152 0.000 0.207 57 L C 2.322 179.130 176.870 -0.103 0.000 1.094 57 L CA 0.489 55.304 54.840 -0.041 0.000 0.790 57 L CB -0.093 41.930 42.059 -0.059 0.000 0.932 57 L HN 0.236 nan 8.230 nan 0.000 0.447 58 I N -0.096 120.418 120.570 -0.094 0.000 2.617 58 I HA -0.231 4.630 4.170 1.152 0.000 0.256 58 I C 2.599 178.613 176.117 -0.171 0.000 1.167 58 I CA 0.860 62.074 61.300 -0.142 0.000 1.469 58 I CB -0.118 37.830 38.000 -0.087 0.000 1.098 58 I HN 0.215 nan 8.210 nan 0.000 0.436 59 K N 1.193 121.520 120.400 -0.121 0.000 2.063 59 K HA -0.228 4.783 4.320 1.152 0.000 0.208 59 K C 1.949 178.459 176.600 -0.151 0.000 1.048 59 K CA 1.584 57.768 56.287 -0.172 0.000 0.928 59 K CB 0.032 32.553 32.500 0.035 0.000 0.713 59 K HN 0.312 nan 8.250 nan 0.000 0.442 60 E N -0.339 119.813 120.200 -0.079 0.000 2.047 60 E HA -0.146 4.895 4.350 1.152 0.000 0.191 60 E C 1.802 178.358 176.600 -0.074 0.000 0.987 60 E CA 0.989 57.372 56.400 -0.028 0.000 0.799 60 E CB -0.069 29.636 29.700 0.008 0.000 0.752 60 E HN 0.414 nan 8.360 nan 0.000 0.449 61 A N 0.192 122.841 122.820 -0.286 0.000 2.216 61 A HA -0.116 4.895 4.320 1.152 0.000 0.214 61 A C 1.960 179.385 177.584 -0.265 0.000 1.160 61 A CA 0.565 52.217 52.037 -0.642 0.000 0.725 61 A CB -0.368 18.184 19.000 -0.747 0.000 0.784 61 A HN 0.299 nan 8.150 nan 0.000 0.472 62 C N 0.562 119.770 119.300 -0.153 0.000 2.625 62 C HA 0.134 5.285 4.460 1.152 0.000 0.285 62 C C 0.601 175.595 174.990 0.006 0.000 1.279 62 C CA -0.712 58.253 59.018 -0.089 0.000 1.698 62 C CB -1.396 26.148 27.740 -0.325 0.000 1.821 62 C HN 0.492 nan 8.230 nan 0.000 0.600 63 D N 1.340 121.796 120.400 0.094 0.000 2.336 63 D HA 0.047 5.378 4.640 1.152 0.000 0.249 63 D C 0.909 177.284 176.300 0.125 0.000 1.213 63 D CA 0.283 54.354 54.000 0.119 0.000 0.870 63 D CB 0.587 41.471 40.800 0.139 0.000 1.076 63 D HN 0.480 nan 8.370 nan 0.000 0.483 64 E N 1.048 121.288 120.200 0.066 0.000 2.418 64 E HA -0.102 4.939 4.350 1.152 0.000 0.197 64 E C 1.657 178.242 176.600 -0.025 0.000 1.026 64 E CA 0.413 56.827 56.400 0.023 0.000 0.862 64 E CB 0.215 29.926 29.700 0.018 0.000 0.799 64 E HN 0.433 nan 8.360 nan 0.000 0.518 65 S N 0.420 116.105 115.700 -0.025 0.000 2.489 65 S HA 0.034 5.196 4.470 1.152 0.000 0.228 65 S C 1.766 176.282 174.600 -0.141 0.000 0.995 65 S CA 0.178 58.340 58.200 -0.063 0.000 0.934 65 S CB 0.130 63.307 63.200 -0.039 0.000 0.771 65 S HN 0.165 nan 8.310 nan 0.000 0.522 66 R N -0.780 119.609 120.500 -0.186 0.000 2.221 66 R HA 0.419 5.451 4.340 1.152 0.000 0.195 66 R C -0.780 175.001 176.300 -0.864 0.000 0.956 66 R CA 0.292 56.112 56.100 -0.466 0.000 1.064 66 R CB 0.368 30.404 30.300 -0.440 0.000 1.049 66 R HN 0.355 nan 8.270 nan 0.000 0.534 67 F N 0.082 119.937 119.950 -0.159 0.000 2.565 67 F HA 0.353 5.572 4.527 1.153 0.000 0.313 67 F C -0.404 175.242 175.800 -0.257 0.000 1.091 67 F CA -1.308 56.553 58.000 -0.231 0.000 0.915 67 F CB 2.032 40.945 39.000 -0.146 0.000 1.208 67 F HN -0.229 nan 8.300 nan 0.000 0.453 68 D N 0.825 121.065 120.400 -0.267 0.000 2.493 68 D HA 0.255 5.586 4.640 1.152 0.000 0.239 68 D C -1.125 175.186 176.300 0.019 0.000 1.049 68 D CA -0.854 53.046 54.000 -0.168 0.000 1.008 68 D CB 1.816 42.479 40.800 -0.229 0.000 1.398 68 D HN 0.466 nan 8.370 nan 0.000 0.513 69 K N 1.480 121.925 120.400 0.075 0.000 2.491 69 K HA 0.022 5.033 4.320 1.152 0.000 0.279 69 K C -0.535 176.237 176.600 0.288 0.000 1.026 69 K CA 0.033 56.381 56.287 0.102 0.000 1.070 69 K CB 0.141 32.581 32.500 -0.101 0.000 0.887 69 K HN 0.354 nan 8.250 nan 0.000 0.481 70 N N 3.874 122.702 118.700 0.213 0.000 2.443 70 N HA 0.236 5.667 4.740 1.152 0.000 0.295 70 N C -1.226 174.099 175.510 -0.308 0.000 1.076 70 N CA -0.612 52.506 53.050 0.113 0.000 0.919 70 N CB 0.805 39.413 38.487 0.201 0.000 1.176 70 N HN 0.475 nan 8.380 nan 0.000 0.487 71 L N 2.647 123.439 121.223 -0.719 0.000 2.268 71 L HA 0.293 5.325 4.340 1.152 0.000 0.289 71 L C 0.835 177.464 176.870 -0.401 0.000 1.064 71 L CA -0.648 53.762 54.840 -0.716 0.000 0.824 71 L CB 0.457 41.903 42.059 -1.022 0.000 1.202 71 L HN 0.670 nan 8.230 nan 0.000 0.433 72 S N 1.841 117.362 115.700 -0.297 0.000 2.617 72 S HA -0.037 5.125 4.470 1.152 0.000 0.255 72 S C 0.840 175.278 174.600 -0.270 0.000 1.318 72 S CA -0.260 57.809 58.200 -0.218 0.000 0.978 72 S CB 1.011 64.112 63.200 -0.165 0.000 0.961 72 S HN 0.639 nan 8.310 nan 0.000 0.582 73 Q N 0.470 120.114 119.800 -0.261 0.000 2.224 73 Q HA 0.058 5.089 4.340 1.152 0.000 0.203 73 Q C 2.158 177.829 176.000 -0.548 0.000 0.970 73 Q CA 1.810 57.357 55.803 -0.426 0.000 0.865 73 Q CB -0.967 27.568 28.738 -0.338 0.000 0.922 73 Q HN 0.862 nan 8.270 nan 0.000 0.445 74 A N -0.024 122.624 122.820 -0.287 0.000 1.873 74 A HA -0.120 4.891 4.320 1.152 0.000 0.215 74 A C 1.951 179.434 177.584 -0.168 0.000 1.186 74 A CA 1.287 53.235 52.037 -0.149 0.000 0.616 74 A CB -0.725 18.252 19.000 -0.038 0.000 0.823 74 A HN 0.432 nan 8.150 nan 0.000 0.442 75 L N -0.838 120.247 121.223 -0.230 0.000 2.201 75 L HA -0.169 4.863 4.340 1.152 0.000 0.212 75 L C 2.437 179.125 176.870 -0.303 0.000 1.105 75 L CA 1.418 56.091 54.840 -0.278 0.000 0.775 75 L CB -0.541 41.263 42.059 -0.425 0.000 0.913 75 L HN 0.412 nan 8.230 nan 0.000 0.440 76 K N -0.334 119.851 120.400 -0.358 0.000 2.097 76 K HA -0.120 4.891 4.320 1.152 0.000 0.205 76 K C 1.978 178.479 176.600 -0.167 0.000 1.050 76 K CA 1.184 57.283 56.287 -0.313 0.000 0.938 76 K CB -0.070 32.202 32.500 -0.379 0.000 0.718 76 K HN 0.107 nan 8.250 nan 0.000 0.442 77 F N 0.266 120.174 119.950 -0.070 0.000 2.367 77 F HA -0.080 5.138 4.527 1.151 0.000 0.298 77 F C 2.117 177.896 175.800 -0.036 0.000 1.094 77 F CA 0.308 58.295 58.000 -0.022 0.000 1.409 77 F CB -0.759 38.226 39.000 -0.024 0.000 1.064 77 F HN -0.252 nan 8.300 nan 0.000 0.528 78 V N -0.059 119.852 119.914 -0.005 0.000 2.626 78 V HA -0.207 4.604 4.120 1.152 0.000 0.252 78 V C 2.507 178.257 176.094 -0.574 0.000 1.067 78 V CA 1.427 63.500 62.300 -0.378 0.000 1.081 78 V CB -0.644 31.070 31.823 -0.182 0.000 0.686 78 V HN 0.206 nan 8.190 nan 0.000 0.468 79 R N 0.054 120.382 120.500 -0.288 0.000 2.189 79 R HA -0.146 4.885 4.340 1.152 0.000 0.223 79 R C 1.789 177.974 176.300 -0.191 0.000 1.092 79 R CA 1.200 57.138 56.100 -0.269 0.000 0.989 79 R CB -0.182 29.991 30.300 -0.212 0.000 0.876 79 R HN 0.454 nan 8.270 nan 0.000 0.457 80 D N -0.307 120.071 120.400 -0.037 0.000 2.218 80 D HA -0.164 5.167 4.640 1.152 0.000 0.204 80 D C 1.122 177.505 176.300 0.138 0.000 0.976 80 D CA 1.252 55.329 54.000 0.129 0.000 0.853 80 D CB 0.082 41.118 40.800 0.394 0.000 0.939 80 D HN 0.486 nan 8.370 nan 0.000 0.481 81 F N -2.591 117.399 119.950 0.066 0.000 2.784 81 F HA 0.567 5.785 4.527 1.151 0.000 0.323 81 F C 1.622 177.480 175.800 0.096 0.000 1.085 81 F CA -0.320 57.709 58.000 0.048 0.000 1.196 81 F CB -0.087 38.891 39.000 -0.038 0.000 1.053 81 F HN -0.123 nan 8.300 nan 0.000 0.578 82 A N 0.959 123.564 122.820 -0.360 0.000 2.238 82 A HA 0.576 5.587 4.320 1.152 0.000 0.210 82 A C 1.879 179.160 177.584 -0.505 0.000 1.179 82 A CA 0.580 52.491 52.037 -0.211 0.000 0.827 82 A CB -1.236 17.619 19.000 -0.243 0.000 0.856 82 A HN 0.779 nan 8.150 nan 0.000 0.488 83 G N 1.311 109.645 108.800 -0.777 0.000 2.614 83 G HA2 -0.377 4.274 3.960 1.152 0.000 0.303 83 G HA3 -0.377 4.274 3.960 1.152 0.000 0.303 83 G C 0.122 174.677 174.900 -0.574 0.000 1.270 83 G CA 0.554 45.017 45.100 -1.062 0.000 0.988 83 G HN 0.943 nan 8.290 nan 0.000 0.551 84 D N 1.406 121.540 120.400 -0.442 0.000 2.889 84 D HA 0.468 5.799 4.640 1.152 0.000 0.243 84 D C 1.040 177.302 176.300 -0.064 0.000 1.270 84 D CA 0.643 54.547 54.000 -0.160 0.000 0.838 84 D CB -0.399 40.374 40.800 -0.045 0.000 1.040 84 D HN 0.813 nan 8.370 nan 0.000 0.480 85 G N -0.005 108.734 108.800 -0.102 0.000 2.667 85 G HA2 0.148 4.799 3.960 1.152 0.000 0.250 85 G HA3 0.148 4.799 3.960 1.152 0.000 0.250 85 G C 0.719 175.658 174.900 0.065 0.000 1.212 85 G CA -0.686 44.415 45.100 0.001 0.000 0.874 85 G HN 0.249 nan 8.290 nan 0.000 0.561 86 L N 0.011 121.306 121.223 0.119 0.000 2.261 86 L HA 0.000 5.031 4.340 1.152 0.000 0.216 86 L C 2.078 179.122 176.870 0.290 0.000 1.114 86 L CA 1.400 56.388 54.840 0.247 0.000 0.777 86 L CB -0.640 41.541 42.059 0.203 0.000 0.910 86 L HN 0.606 nan 8.230 nan 0.000 0.440 87 F N -0.926 119.046 119.950 0.036 0.000 2.530 87 F HA 0.018 5.237 4.527 1.154 0.000 0.292 87 F C 1.910 177.647 175.800 -0.106 0.000 1.109 87 F CA 1.126 59.120 58.000 -0.011 0.000 1.450 87 F CB -0.082 38.914 39.000 -0.007 0.000 1.114 87 F HN 0.134 nan 8.300 nan 0.000 0.560 88 T N -1.449 113.010 114.554 -0.159 0.000 3.174 88 T HA 0.288 5.330 4.350 1.152 0.000 0.269 88 T C 0.359 174.848 174.700 -0.352 0.000 1.017 88 T CA 0.140 62.032 62.100 -0.347 0.000 0.899 88 T CB -0.774 67.930 68.868 -0.274 0.000 1.077 88 T HN 0.161 nan 8.240 nan 0.000 0.552 89 S N -0.018 115.544 115.700 -0.231 0.000 2.608 89 S HA 0.649 5.810 4.470 1.152 0.000 0.291 89 S C -0.533 173.889 174.600 -0.297 0.000 1.146 89 S CA -1.195 56.893 58.200 -0.188 0.000 1.043 89 S CB 0.741 63.968 63.200 0.046 0.000 1.037 89 S HN 0.492 nan 8.310 nan 0.000 0.520 90 W N 1.248 122.369 121.300 -0.299 0.000 2.158 90 W HA 0.222 5.574 4.660 1.153 0.000 0.339 90 W C 1.649 177.854 176.519 -0.523 0.000 1.294 90 W CA -0.214 56.842 57.345 -0.483 0.000 1.231 90 W CB 0.140 29.127 29.460 -0.789 0.000 1.143 90 W HN 0.764 nan 8.180 nan 0.000 0.571 91 T N 0.653 115.032 114.554 -0.291 0.000 2.778 91 T HA -0.297 4.744 4.350 1.152 0.000 0.269 91 T C 1.101 175.786 174.700 -0.025 0.000 1.050 91 T CA 2.006 63.821 62.100 -0.476 0.000 1.137 91 T CB -0.454 68.142 68.868 -0.453 0.000 0.860 91 T HN 0.541 nan 8.240 nan 0.000 0.468 92 H N 0.346 119.479 119.070 0.106 0.000 2.555 92 H HA 0.485 5.732 4.556 1.152 0.000 0.283 92 H C 0.231 175.649 175.328 0.151 0.000 1.037 92 H CA -0.379 55.740 56.048 0.118 0.000 1.169 92 H CB -0.403 29.388 29.762 0.049 0.000 1.375 92 H HN 0.286 nan 8.280 nan 0.000 0.582 93 E N 1.068 121.339 120.200 0.119 0.000 2.231 93 E HA 0.098 5.139 4.350 1.152 0.000 0.277 93 E C 0.609 177.334 176.600 0.210 0.000 0.999 93 E CA -0.705 55.800 56.400 0.175 0.000 0.827 93 E CB 1.755 31.537 29.700 0.136 0.000 1.101 93 E HN 0.317 nan 8.360 nan 0.000 0.393 94 K N 2.488 122.986 120.400 0.164 0.000 2.147 94 K HA -0.168 4.843 4.320 1.152 0.000 0.205 94 K C 1.080 177.749 176.600 0.114 0.000 1.049 94 K CA 1.178 57.546 56.287 0.135 0.000 0.936 94 K CB 0.149 32.707 32.500 0.096 0.000 0.722 94 K HN 0.336 nan 8.250 nan 0.000 0.446 95 N N -0.007 118.760 118.700 0.112 0.000 2.381 95 N HA -0.151 5.280 4.740 1.152 0.000 0.182 95 N C 1.102 176.650 175.510 0.064 0.000 1.025 95 N CA 0.769 53.866 53.050 0.079 0.000 0.888 95 N CB -0.228 38.307 38.487 0.080 0.000 0.965 95 N HN 0.367 nan 8.380 nan 0.000 0.438 96 W N 2.110 123.437 121.300 0.046 0.000 2.378 96 W HA -0.108 5.243 4.660 1.151 0.000 0.313 96 W C 2.383 178.959 176.519 0.094 0.000 1.197 96 W CA 1.451 58.827 57.345 0.051 0.000 1.304 96 W CB -0.271 29.193 29.460 0.007 0.000 1.148 96 W HN -0.091 nan 8.180 nan 0.000 0.494 97 K N 0.533 120.852 120.400 -0.134 0.000 2.097 97 K HA -0.157 4.855 4.320 1.152 0.000 0.205 97 K C 2.075 178.549 176.600 -0.210 0.000 1.050 97 K CA 1.691 57.807 56.287 -0.285 0.000 0.938 97 K CB -0.186 32.368 32.500 0.090 0.000 0.718 97 K HN 0.006 nan 8.250 nan 0.000 0.442 98 K N -0.066 120.275 120.400 -0.099 0.000 1.985 98 K HA -0.092 4.920 4.320 1.152 0.000 0.210 98 K C 2.140 178.689 176.600 -0.084 0.000 1.047 98 K CA 1.356 57.607 56.287 -0.060 0.000 0.932 98 K CB -0.293 32.197 32.500 -0.017 0.000 0.716 98 K HN 0.217 nan 8.250 nan 0.000 0.439 99 A N 0.964 123.723 122.820 -0.101 0.000 1.859 99 A HA -0.303 4.708 4.320 1.152 0.000 0.217 99 A C 2.006 179.524 177.584 -0.109 0.000 1.198 99 A CA 2.281 54.276 52.037 -0.070 0.000 0.629 99 A CB -1.129 17.832 19.000 -0.066 0.000 0.830 99 A HN 0.498 nan 8.150 nan 0.000 0.446 100 H N 0.317 119.134 119.070 -0.422 0.000 2.319 100 H HA -0.132 5.115 4.556 1.152 0.000 0.297 100 H C 1.917 177.131 175.328 -0.191 0.000 1.097 100 H CA 2.318 58.112 56.048 -0.423 0.000 1.285 100 H CB -0.046 29.110 29.762 -1.010 0.000 1.368 100 H HN 0.481 nan 8.280 nan 0.000 0.495 101 N N -0.179 118.435 118.700 -0.143 0.000 2.300 101 N HA -0.062 5.369 4.740 1.152 0.000 0.179 101 N C 2.024 177.513 175.510 -0.035 0.000 1.016 101 N CA 1.184 54.187 53.050 -0.079 0.000 0.876 101 N CB 0.118 38.602 38.487 -0.006 0.000 0.979 101 N HN 0.454 nan 8.380 nan 0.000 0.432 102 I N 0.733 121.297 120.570 -0.010 0.000 2.286 102 I HA -0.141 4.720 4.170 1.152 0.000 0.245 102 I C 1.963 178.193 176.117 0.189 0.000 1.104 102 I CA 0.783 62.118 61.300 0.058 0.000 1.397 102 I CB -0.065 37.941 38.000 0.011 0.000 1.072 102 I HN -0.007 nan 8.210 nan 0.000 0.417 103 L N -0.192 121.123 121.223 0.153 0.000 2.313 103 L HA -0.133 4.898 4.340 1.152 0.000 0.214 103 L C 2.386 179.391 176.870 0.226 0.000 1.119 103 L CA 0.336 55.339 54.840 0.272 0.000 0.809 103 L CB -0.207 42.062 42.059 0.351 0.000 0.933 103 L HN 0.245 nan 8.230 nan 0.000 0.449 104 L N 0.941 122.191 121.223 0.046 0.000 2.042 104 L HA -0.114 4.917 4.340 1.152 0.000 0.210 104 L C -0.415 176.479 176.870 0.040 0.000 1.076 104 L CA 2.128 56.967 54.840 -0.003 0.000 0.749 104 L CB -1.346 40.589 42.059 -0.207 0.000 0.893 104 L HN 0.105 nan 8.230 nan 0.000 0.432 105 P HA -0.080 nan 4.420 nan 0.000 0.220 105 P C 1.493 178.714 177.300 -0.133 0.000 1.148 105 P CA 1.560 64.638 63.100 -0.037 0.000 0.803 105 P CB -0.148 31.544 31.700 -0.014 0.000 0.782 106 S N -2.349 113.208 115.700 -0.239 0.000 2.607 106 S HA 0.046 5.207 4.470 1.152 0.000 0.224 106 S C 0.888 175.363 174.600 -0.207 0.000 0.969 106 S CA 0.438 58.419 58.200 -0.365 0.000 0.927 106 S CB -0.991 61.849 63.200 -0.601 0.000 0.772 106 S HN 0.053 nan 8.310 nan 0.000 0.533 107 F N 2.771 122.709 119.950 -0.020 0.000 2.735 107 F HA 0.349 5.566 4.527 1.150 0.000 0.304 107 F C 1.110 176.931 175.800 0.034 0.000 1.119 107 F CA -0.829 57.199 58.000 0.048 0.000 1.280 107 F CB 0.178 39.173 39.000 -0.008 0.000 0.994 107 F HN 0.159 nan 8.300 nan 0.000 0.520 108 S N -1.078 114.691 115.700 0.115 0.000 2.632 108 S HA 0.117 5.278 4.470 1.152 0.000 0.267 108 S C 1.320 175.954 174.600 0.057 0.000 1.276 108 S CA -0.514 57.727 58.200 0.068 0.000 0.998 108 S CB 1.311 64.518 63.200 0.010 0.000 0.953 108 S HN 0.236 nan 8.310 nan 0.000 0.547 109 Q N 0.536 120.372 119.800 0.059 0.000 2.112 109 Q HA -0.209 4.822 4.340 1.152 0.000 0.206 109 Q C 2.160 178.188 176.000 0.047 0.000 0.987 109 Q CA 2.259 58.107 55.803 0.076 0.000 0.858 109 Q CB -0.676 28.113 28.738 0.084 0.000 0.905 109 Q HN 0.871 nan 8.270 nan 0.000 0.420 110 Q N -0.835 118.952 119.800 -0.021 0.000 2.084 110 Q HA -0.002 5.029 4.340 1.152 0.000 0.202 110 Q C 1.787 177.655 176.000 -0.220 0.000 0.978 110 Q CA 1.789 57.522 55.803 -0.118 0.000 0.844 110 Q CB -0.565 28.115 28.738 -0.096 0.000 0.898 110 Q HN 0.485 nan 8.270 nan 0.000 0.426 111 A N -0.459 122.237 122.820 -0.205 0.000 2.121 111 A HA -0.124 4.887 4.320 1.152 0.000 0.218 111 A C 1.684 178.967 177.584 -0.502 0.000 1.154 111 A CA 1.164 52.984 52.037 -0.362 0.000 0.679 111 A CB -0.392 18.415 19.000 -0.321 0.000 0.795 111 A HN 0.348 nan 8.150 nan 0.000 0.458 112 M N -0.132 119.312 119.600 -0.259 0.000 2.460 112 M HA -0.061 5.110 4.480 1.152 0.000 0.263 112 M C 1.580 177.723 176.300 -0.262 0.000 1.071 112 M CA 1.098 56.293 55.300 -0.175 0.000 1.096 112 M CB -0.993 31.519 32.600 -0.146 0.000 1.408 112 M HN 0.423 nan 8.290 nan 0.000 0.463 113 K N -0.297 119.811 120.400 -0.487 0.000 2.148 113 K HA -0.036 4.975 4.320 1.152 0.000 0.204 113 K C 1.879 178.296 176.600 -0.307 0.000 1.050 113 K CA 1.297 57.231 56.287 -0.588 0.000 0.942 113 K CB -0.307 31.750 32.500 -0.738 0.000 0.724 113 K HN 0.431 nan 8.250 nan 0.000 0.446 114 G N -0.660 107.917 108.800 -0.372 0.000 2.985 114 G HA2 -0.090 4.561 3.960 1.152 0.000 0.209 114 G HA3 -0.090 4.561 3.960 1.152 0.000 0.209 114 G C 0.550 175.350 174.900 -0.167 0.000 1.165 114 G CA 0.051 44.982 45.100 -0.281 0.000 0.776 114 G HN 0.184 nan 8.290 nan 0.000 0.541 115 Y N -1.520 118.761 120.300 -0.031 0.000 2.430 115 Y HA 0.228 5.469 4.550 1.151 0.000 0.248 115 Y C 2.091 178.002 175.900 0.018 0.000 1.108 115 Y CA -1.116 56.974 58.100 -0.016 0.000 1.264 115 Y CB -0.568 37.865 38.460 -0.045 0.000 1.172 115 Y HN 0.363 nan 8.280 nan 0.000 0.520 116 H N 0.288 119.420 119.070 0.103 0.000 2.390 116 H HA -0.191 5.055 4.556 1.150 0.000 0.298 116 H C 2.008 177.402 175.328 0.109 0.000 1.106 116 H CA 1.547 57.687 56.048 0.153 0.000 1.297 116 H CB 0.257 30.138 29.762 0.199 0.000 1.375 116 H HN 0.343 nan 8.280 nan 0.000 0.509 117 A N 0.762 123.630 122.820 0.080 0.000 1.897 117 A HA -0.117 4.894 4.320 1.152 0.000 0.215 117 A C 2.672 180.245 177.584 -0.018 0.000 1.181 117 A CA 1.283 53.330 52.037 0.015 0.000 0.620 117 A CB -0.560 18.471 19.000 0.051 0.000 0.821 117 A HN 0.416 nan 8.150 nan 0.000 0.443 118 M N -1.306 118.306 119.600 0.019 0.000 2.175 118 M HA -0.102 5.069 4.480 1.152 0.000 0.264 118 M C 2.364 178.655 176.300 -0.016 0.000 1.063 118 M CA 1.513 56.821 55.300 0.014 0.000 1.119 118 M CB -0.414 32.216 32.600 0.050 0.000 1.377 118 M HN 0.406 nan 8.290 nan 0.000 0.415 119 M N -0.546 119.024 119.600 -0.050 0.000 2.117 119 M HA -0.174 4.998 4.480 1.152 0.000 0.262 119 M C 2.153 178.384 176.300 -0.115 0.000 1.065 119 M CA 1.247 56.495 55.300 -0.088 0.000 1.114 119 M CB -0.346 32.187 32.600 -0.112 0.000 1.361 119 M HN 0.086 nan 8.290 nan 0.000 0.408 120 V N 0.558 120.355 119.914 -0.195 0.000 2.407 120 V HA -0.294 4.517 4.120 1.152 0.000 0.248 120 V C 2.131 178.181 176.094 -0.074 0.000 1.055 120 V CA 1.983 64.188 62.300 -0.159 0.000 1.049 120 V CB -0.749 30.962 31.823 -0.187 0.000 0.662 120 V HN 0.525 nan 8.190 nan 0.000 0.455 121 D N 0.280 120.653 120.400 -0.045 0.000 2.104 121 D HA -0.172 5.159 4.640 1.152 0.000 0.194 121 D C 1.992 178.298 176.300 0.010 0.000 0.994 121 D CA 1.510 55.502 54.000 -0.013 0.000 0.830 121 D CB 0.020 40.819 40.800 -0.001 0.000 0.959 121 D HN 0.335 nan 8.370 nan 0.000 0.452 122 I N 0.984 121.575 120.570 0.034 0.000 2.617 122 I HA -0.066 4.795 4.170 1.152 0.000 0.256 122 I C 2.582 178.741 176.117 0.070 0.000 1.167 122 I CA 0.545 61.909 61.300 0.107 0.000 1.469 122 I CB -1.420 36.660 38.000 0.132 0.000 1.098 122 I HN -0.049 nan 8.210 nan 0.000 0.436 123 A N 0.855 123.671 122.820 -0.006 0.000 1.930 123 A HA -0.099 4.912 4.320 1.152 0.000 0.217 123 A C 2.541 180.052 177.584 -0.120 0.000 1.175 123 A CA 1.357 53.359 52.037 -0.059 0.000 0.627 123 A CB -0.817 18.148 19.000 -0.057 0.000 0.815 123 A HN 0.219 nan 8.150 nan 0.000 0.443 124 V N 0.060 119.914 119.914 -0.101 0.000 2.427 124 V HA -0.284 4.527 4.120 1.152 0.000 0.248 124 V C 2.601 178.584 176.094 -0.185 0.000 1.051 124 V CA 2.140 64.362 62.300 -0.130 0.000 1.048 124 V CB -0.766 31.006 31.823 -0.086 0.000 0.666 124 V HN 0.636 nan 8.190 nan 0.000 0.456 125 Q N -0.793 118.908 119.800 -0.166 0.000 2.170 125 Q HA -0.218 4.813 4.340 1.152 0.000 0.203 125 Q C 2.243 177.853 176.000 -0.651 0.000 0.976 125 Q CA 1.697 57.337 55.803 -0.272 0.000 0.858 125 Q CB -0.213 28.484 28.738 -0.069 0.000 0.907 125 Q HN 0.582 nan 8.270 nan 0.000 0.433 126 L N -0.165 120.636 121.223 -0.704 0.000 2.044 126 L HA -0.121 4.910 4.340 1.152 0.000 0.205 126 L C 2.118 178.487 176.870 -0.834 0.000 1.075 126 L CA 1.099 55.311 54.840 -1.046 0.000 0.747 126 L CB -0.277 41.325 42.059 -0.761 0.000 0.903 126 L HN -0.065 nan 8.230 nan 0.000 0.435 127 V N -0.058 119.578 119.914 -0.463 0.000 2.287 127 V HA -0.357 4.454 4.120 1.152 0.000 0.248 127 V C 2.577 178.617 176.094 -0.090 0.000 1.053 127 V CA 2.267 64.473 62.300 -0.155 0.000 1.027 127 V CB -0.769 30.960 31.823 -0.157 0.000 0.646 127 V HN 0.577 nan 8.190 nan 0.000 0.447 128 Q N -0.321 119.360 119.800 -0.198 0.000 2.124 128 Q HA -0.255 4.776 4.340 1.152 0.000 0.202 128 Q C 2.372 178.284 176.000 -0.147 0.000 0.977 128 Q CA 1.773 57.490 55.803 -0.143 0.000 0.850 128 Q CB -0.260 28.381 28.738 -0.161 0.000 0.901 128 Q HN 0.619 nan 8.270 nan 0.000 0.429 129 K N 0.024 120.243 120.400 -0.301 0.000 2.032 129 K HA -0.192 4.819 4.320 1.152 0.000 0.209 129 K C 1.562 178.190 176.600 0.047 0.000 1.048 129 K CA 1.460 57.618 56.287 -0.216 0.000 0.927 129 K CB -0.017 32.233 32.500 -0.417 0.000 0.712 129 K HN 0.216 nan 8.250 nan 0.000 0.441 130 W N 1.898 123.087 121.300 -0.184 0.000 2.418 130 W HA -0.011 5.304 4.660 1.091 0.000 0.292 130 W C 1.940 178.461 176.519 0.003 0.000 1.213 130 W CA 0.314 57.542 57.345 -0.195 0.000 1.283 130 W CB -0.641 28.513 29.460 -0.509 0.000 1.119 130 W HN 0.185 nan 8.180 nan 0.000 0.542 131 E N 0.263 120.689 120.200 0.377 0.000 2.171 131 E HA -0.195 4.846 4.350 1.152 0.000 0.197 131 E C 1.668 178.335 176.600 0.111 0.000 0.997 131 E CA 1.177 57.730 56.400 0.255 0.000 0.810 131 E CB -0.418 29.354 29.700 0.120 0.000 0.738 131 E HN 0.363 nan 8.360 nan 0.000 0.467 132 R N 0.302 120.840 120.500 0.064 0.000 2.320 132 R HA 0.198 5.229 4.340 1.152 0.000 0.211 132 R C 0.531 176.835 176.300 0.007 0.000 0.931 132 R CA -0.144 55.967 56.100 0.018 0.000 1.071 132 R CB 0.135 30.430 30.300 -0.009 0.000 1.025 132 R HN 0.036 nan 8.270 nan 0.000 0.495 133 L N 1.174 122.403 121.223 0.010 0.000 2.375 133 L HA 0.186 5.218 4.340 1.152 0.000 0.271 133 L C 0.363 177.212 176.870 -0.034 0.000 1.107 133 L CA -0.615 54.206 54.840 -0.030 0.000 0.806 133 L CB 0.616 42.631 42.059 -0.073 0.000 1.146 133 L HN 0.098 nan 8.230 nan 0.000 0.447 134 N N 0.772 119.444 118.700 -0.046 0.000 2.483 134 N HA 0.149 5.580 4.740 1.152 0.000 0.269 134 N C 0.813 176.293 175.510 -0.051 0.000 1.209 134 N CA 0.123 53.150 53.050 -0.038 0.000 0.969 134 N CB 1.573 40.038 38.487 -0.036 0.000 1.173 134 N HN 0.743 nan 8.380 nan 0.000 0.475 135 A N 1.281 124.077 122.820 -0.041 0.000 2.009 135 A HA -0.255 4.756 4.320 1.152 0.000 0.222 135 A C 1.203 178.751 177.584 -0.060 0.000 1.175 135 A CA 2.354 54.363 52.037 -0.047 0.000 0.651 135 A CB -0.750 18.231 19.000 -0.033 0.000 0.815 135 A HN 0.867 nan 8.150 nan 0.000 0.459 136 D N -0.972 119.397 120.400 -0.052 0.000 2.328 136 D HA 0.137 5.468 4.640 1.152 0.000 0.226 136 D C 0.319 176.581 176.300 -0.062 0.000 1.066 136 D CA 0.164 54.136 54.000 -0.047 0.000 0.861 136 D CB -0.001 40.782 40.800 -0.029 0.000 0.912 136 D HN 0.597 nan 8.370 nan 0.000 0.521 137 E N -0.141 119.998 120.200 -0.102 0.000 2.202 137 E HA 0.379 5.420 4.350 1.152 0.000 0.272 137 E C -0.585 175.891 176.600 -0.208 0.000 0.951 137 E CA -0.951 55.352 56.400 -0.161 0.000 0.813 137 E CB 1.085 30.686 29.700 -0.166 0.000 1.151 137 E HN 0.459 nan 8.360 nan 0.000 0.398 138 H N -0.474 118.466 119.070 -0.216 0.000 2.754 138 H HA 0.598 5.843 4.556 1.147 0.000 0.352 138 H C -0.778 174.371 175.328 -0.299 0.000 1.213 138 H CA -1.009 54.853 56.048 -0.310 0.000 1.244 138 H CB 0.806 30.386 29.762 -0.304 0.000 1.843 138 H HN 0.285 nan 8.280 nan 0.000 0.587 139 I N 1.181 121.603 120.570 -0.245 0.000 2.336 139 I HA 0.141 5.002 4.170 1.152 0.000 0.292 139 I C -0.243 175.786 176.117 -0.147 0.000 0.991 139 I CA -0.463 60.631 61.300 -0.344 0.000 1.227 139 I CB 1.416 38.954 38.000 -0.769 0.000 1.366 139 I HN 0.606 nan 8.210 nan 0.000 0.466 140 E N 5.230 125.390 120.200 -0.067 0.000 1.932 140 E HA 0.086 5.127 4.350 1.152 0.000 0.275 140 E C 0.814 177.359 176.600 -0.091 0.000 1.159 140 E CA -0.250 56.115 56.400 -0.058 0.000 0.905 140 E CB 1.071 30.773 29.700 0.003 0.000 1.059 140 E HN 0.489 nan 8.360 nan 0.000 0.400 141 V N 5.123 124.899 119.914 -0.229 0.000 2.295 141 V HA -0.189 4.622 4.120 1.152 0.000 0.246 141 V C -0.984 175.112 176.094 0.004 0.000 1.049 141 V CA 1.628 63.848 62.300 -0.134 0.000 1.024 141 V CB -1.107 30.509 31.823 -0.345 0.000 0.648 141 V HN 0.550 nan 8.190 nan 0.000 0.447 142 P HA -0.099 nan 4.420 nan 0.000 0.217 142 P C 1.472 178.786 177.300 0.023 0.000 1.150 142 P CA 1.186 64.279 63.100 -0.011 0.000 0.832 142 P CB 0.038 31.703 31.700 -0.058 0.000 0.787 143 E N -0.442 119.775 120.200 0.028 0.000 2.051 143 E HA -0.170 4.872 4.350 1.152 0.000 0.192 143 E C 1.706 178.362 176.600 0.094 0.000 0.991 143 E CA 1.324 57.753 56.400 0.049 0.000 0.799 143 E CB -0.876 28.849 29.700 0.043 0.000 0.748 143 E HN 0.236 nan 8.360 nan 0.000 0.449 144 D N -0.794 119.705 120.400 0.165 0.000 2.234 144 D HA -0.043 5.288 4.640 1.152 0.000 0.205 144 D C 1.643 178.076 176.300 0.222 0.000 0.962 144 D CA 0.591 54.753 54.000 0.271 0.000 0.855 144 D CB 0.030 41.094 40.800 0.440 0.000 0.951 144 D HN 0.113 nan 8.370 nan 0.000 0.500 145 M N 0.160 119.861 119.600 0.168 0.000 2.229 145 M HA -0.059 5.112 4.480 1.152 0.000 0.264 145 M C 1.976 178.336 176.300 0.099 0.000 1.063 145 M CA 1.027 56.406 55.300 0.132 0.000 1.114 145 M CB -1.090 31.578 32.600 0.114 0.000 1.387 145 M HN -0.089 nan 8.290 nan 0.000 0.420 146 T N 0.078 114.677 114.554 0.075 0.000 2.857 146 T HA -0.047 4.994 4.350 1.152 0.000 0.266 146 T C 2.018 176.732 174.700 0.024 0.000 1.048 146 T CA 0.930 63.069 62.100 0.064 0.000 1.139 146 T CB -0.043 68.860 68.868 0.060 0.000 0.874 146 T HN 0.355 nan 8.240 nan 0.000 0.455 147 R N 0.405 120.877 120.500 -0.046 0.000 2.073 147 R HA -0.015 5.016 4.340 1.152 0.000 0.234 147 R C 2.441 178.578 176.300 -0.271 0.000 1.134 147 R CA 1.155 57.098 56.100 -0.261 0.000 0.952 147 R CB -0.623 29.375 30.300 -0.503 0.000 0.850 147 R HN 0.276 nan 8.270 nan 0.000 0.433 148 L N 0.859 122.055 121.223 -0.045 0.000 2.012 148 L HA -0.195 4.836 4.340 1.152 0.000 0.210 148 L C 2.435 179.356 176.870 0.085 0.000 1.073 148 L CA 2.369 57.261 54.840 0.085 0.000 0.748 148 L CB -0.580 41.584 42.059 0.176 0.000 0.891 148 L HN 0.297 nan 8.230 nan 0.000 0.431 149 T N -3.129 111.488 114.554 0.106 0.000 2.942 149 T HA -0.081 4.960 4.350 1.152 0.000 0.265 149 T C 1.976 176.783 174.700 0.178 0.000 1.062 149 T CA 1.155 63.352 62.100 0.163 0.000 1.139 149 T CB -0.670 68.305 68.868 0.177 0.000 0.883 149 T HN 0.367 nan 8.240 nan 0.000 0.468 150 L N 0.853 122.152 121.223 0.126 0.000 2.093 150 L HA -0.032 4.999 4.340 1.152 0.000 0.208 150 L C 2.410 179.395 176.870 0.193 0.000 1.085 150 L CA 1.560 56.466 54.840 0.110 0.000 0.755 150 L CB -0.442 41.591 42.059 -0.043 0.000 0.904 150 L HN 0.200 nan 8.230 nan 0.000 0.435 151 D N -1.232 119.251 120.400 0.138 0.000 2.183 151 D HA -0.120 5.211 4.640 1.152 0.000 0.203 151 D C 2.146 178.544 176.300 0.163 0.000 0.969 151 D CA 1.146 55.260 54.000 0.189 0.000 0.842 151 D CB 0.022 40.855 40.800 0.054 0.000 0.957 151 D HN 0.181 nan 8.370 nan 0.000 0.484 152 T N 0.175 114.825 114.554 0.161 0.000 2.857 152 T HA -0.003 5.038 4.350 1.152 0.000 0.266 152 T C 2.105 176.949 174.700 0.239 0.000 1.048 152 T CA 0.526 62.725 62.100 0.166 0.000 1.139 152 T CB -0.012 68.954 68.868 0.162 0.000 0.874 152 T HN 0.139 nan 8.240 nan 0.000 0.455 153 I N 1.099 121.838 120.570 0.283 0.000 2.277 153 I HA 0.003 4.864 4.170 1.152 0.000 0.243 153 I C 2.917 179.193 176.117 0.265 0.000 1.094 153 I CA 1.005 62.469 61.300 0.273 0.000 1.393 153 I CB -0.649 37.504 38.000 0.255 0.000 1.078 153 I HN 0.292 nan 8.210 nan 0.000 0.417 154 G N 1.176 110.167 108.800 0.319 0.000 2.440 154 G HA2 -0.282 4.370 3.960 1.152 0.000 0.218 154 G HA3 -0.282 4.370 3.960 1.152 0.000 0.218 154 G C 1.638 176.396 174.900 -0.237 0.000 1.154 154 G CA 0.874 46.041 45.100 0.112 0.000 0.767 154 G HN 0.248 nan 8.290 nan 0.000 0.552 155 L N 0.445 121.606 121.223 -0.104 0.000 2.044 155 L HA 0.051 5.083 4.340 1.152 0.000 0.205 155 L C 2.765 179.602 176.870 -0.055 0.000 1.075 155 L CA 1.609 56.370 54.840 -0.133 0.000 0.747 155 L CB -0.809 41.213 42.059 -0.061 0.000 0.903 155 L HN 0.245 nan 8.230 nan 0.000 0.435 156 C N 0.088 119.401 119.300 0.021 0.000 2.432 156 C HA 0.033 5.184 4.460 1.152 0.000 0.280 156 C C 2.660 177.621 174.990 -0.048 0.000 1.353 156 C CA 0.576 59.583 59.018 -0.018 0.000 1.766 156 C CB -1.844 25.896 27.740 0.000 0.000 1.924 156 C HN 0.765 nan 8.230 nan 0.000 0.509 157 G N 0.019 108.861 108.800 0.069 0.000 2.408 157 G HA2 0.081 4.732 3.960 1.152 0.000 0.213 157 G HA3 0.081 4.732 3.960 1.152 0.000 0.213 157 G C 0.792 175.909 174.900 0.362 0.000 1.177 157 G CA 1.042 46.273 45.100 0.218 0.000 0.802 157 G HN 0.617 nan 8.290 nan 0.000 0.533 158 F N -1.882 118.076 119.950 0.014 0.000 2.697 158 F HA 0.448 5.666 4.527 1.152 0.000 0.367 158 F C -0.057 175.734 175.800 -0.013 0.000 1.300 158 F CA -1.593 56.403 58.000 -0.007 0.000 1.121 158 F CB -0.995 37.979 39.000 -0.043 0.000 1.188 158 F HN 0.062 nan 8.300 nan 0.000 0.511 159 N N 1.173 119.760 118.700 -0.188 0.000 2.727 159 N HA -0.307 5.124 4.740 1.152 0.000 0.249 159 N C -1.067 174.256 175.510 -0.312 0.000 1.048 159 N CA 1.009 53.942 53.050 -0.194 0.000 0.714 159 N CB -1.221 37.226 38.487 -0.067 0.000 0.959 159 N HN 0.756 nan 8.380 nan 0.000 0.544 160 Y N 0.117 119.928 120.300 -0.815 0.000 2.468 160 Y HA 0.620 5.861 4.550 1.152 0.000 0.342 160 Y C -0.112 175.336 175.900 -0.754 0.000 1.021 160 Y CA -0.993 56.582 58.100 -0.875 0.000 1.079 160 Y CB 1.176 38.757 38.460 -1.464 0.000 1.226 160 Y HN 0.012 nan 8.280 nan 0.000 0.460 161 R N 5.222 125.076 120.500 -1.077 0.000 2.360 161 R HA 0.237 5.268 4.340 1.152 0.000 0.318 161 R C -0.489 175.450 176.300 -0.602 0.000 0.950 161 R CA -0.399 55.337 56.100 -0.608 0.000 0.837 161 R CB 0.647 30.709 30.300 -0.396 0.000 1.165 161 R HN 0.744 nan 8.270 nan 0.000 0.458 162 F N 1.069 120.898 119.950 -0.203 0.000 2.615 162 F HA 0.030 5.248 4.527 1.151 0.000 0.297 162 F C 0.787 176.614 175.800 0.046 0.000 1.124 162 F CA -0.019 57.970 58.000 -0.019 0.000 1.451 162 F CB 0.095 39.100 39.000 0.009 0.000 1.103 162 F HN 0.504 nan 8.300 nan 0.000 0.569 163 N N 0.265 119.072 118.700 0.179 0.000 2.725 163 N HA -0.201 5.230 4.740 1.152 0.000 0.251 163 N C 1.063 176.717 175.510 0.240 0.000 1.031 163 N CA 0.839 54.036 53.050 0.244 0.000 0.720 163 N CB -1.417 37.159 38.487 0.150 0.000 0.930 163 N HN 0.132 nan 8.380 nan 0.000 0.543 164 S N -0.932 114.807 115.700 0.065 0.000 2.419 164 S HA -0.042 5.119 4.470 1.152 0.000 0.233 164 S C 1.196 175.719 174.600 -0.128 0.000 1.016 164 S CA 0.668 58.815 58.200 -0.087 0.000 0.974 164 S CB -0.088 62.941 63.200 -0.284 0.000 0.786 164 S HN 0.432 nan 8.310 nan 0.000 0.492 165 F N -0.244 119.722 119.950 0.025 0.000 2.804 165 F HA 0.236 5.456 4.527 1.155 0.000 0.303 165 F C 0.691 176.333 175.800 -0.264 0.000 1.154 165 F CA -0.300 57.620 58.000 -0.135 0.000 1.401 165 F CB -0.506 38.356 39.000 -0.230 0.000 1.106 165 F HN 0.220 nan 8.300 nan 0.000 0.568 166 Y N 0.228 120.611 120.300 0.138 0.000 2.507 166 Y HA 0.263 5.507 4.550 1.156 0.000 0.254 166 Y C 0.630 176.567 175.900 0.063 0.000 1.171 166 Y CA -0.514 57.639 58.100 0.088 0.000 1.238 166 Y CB 0.163 38.659 38.460 0.059 0.000 1.148 166 Y HN -0.091 nan 8.280 nan 0.000 0.525 167 R N -2.162 118.431 120.500 0.155 0.000 2.710 167 R HA 0.359 5.390 4.340 1.152 0.000 0.270 167 R C -0.799 175.544 176.300 0.072 0.000 1.021 167 R CA -0.720 55.445 56.100 0.107 0.000 0.889 167 R CB 1.125 31.488 30.300 0.104 0.000 1.243 167 R HN -0.162 nan 8.270 nan 0.000 0.464 168 D N 0.330 120.763 120.400 0.055 0.000 2.202 168 D HA -0.080 5.251 4.640 1.152 0.000 0.214 168 D C 0.010 176.331 176.300 0.034 0.000 0.967 168 D CA 1.322 55.346 54.000 0.040 0.000 0.871 168 D CB 0.258 41.076 40.800 0.031 0.000 1.020 168 D HN 0.358 nan 8.370 nan 0.000 0.474 169 Q N 1.530 121.350 119.800 0.034 0.000 2.267 169 Q HA 0.245 5.276 4.340 1.152 0.000 0.255 169 Q C -2.475 173.550 176.000 0.041 0.000 0.923 169 Q CA -1.738 54.083 55.803 0.030 0.000 0.925 169 Q CB 1.487 30.240 28.738 0.025 0.000 1.195 169 Q HN -0.119 nan 8.270 nan 0.000 0.417 170 P HA -0.033 nan 4.420 nan 0.000 0.271 170 P C -0.832 176.538 177.300 0.117 0.000 1.244 170 P CA -0.217 62.920 63.100 0.061 0.000 0.793 170 P CB 0.350 32.064 31.700 0.024 0.000 0.984 171 H N 1.996 121.111 119.070 0.075 0.000 2.948 171 H HA -0.003 5.243 4.556 1.152 0.000 0.351 171 H C -1.478 173.932 175.328 0.138 0.000 1.079 171 H CA -1.106 55.038 56.048 0.159 0.000 1.407 171 H CB 0.060 30.014 29.762 0.319 0.000 1.373 171 H HN 0.218 nan 8.280 nan 0.000 0.605 172 P HA -0.239 nan 4.420 nan 0.000 0.218 172 P C 1.520 179.002 177.300 0.303 0.000 1.154 172 P CA 1.666 64.911 63.100 0.242 0.000 0.872 172 P CB -0.238 31.569 31.700 0.179 0.000 0.790 173 F N -0.392 119.776 119.950 0.363 0.000 2.126 173 F HA -0.198 5.019 4.527 1.151 0.000 0.299 173 F C 2.072 177.848 175.800 -0.040 0.000 1.096 173 F CA 1.528 59.600 58.000 0.121 0.000 1.255 173 F CB -0.599 38.475 39.000 0.123 0.000 0.997 173 F HN -0.196 nan 8.300 nan 0.000 0.479 174 I N -0.745 119.889 120.570 0.106 0.000 2.286 174 I HA -0.283 4.578 4.170 1.152 0.000 0.245 174 I C 2.213 178.260 176.117 -0.117 0.000 1.104 174 I CA 1.586 62.820 61.300 -0.110 0.000 1.397 174 I CB -0.863 37.034 38.000 -0.171 0.000 1.072 174 I HN 0.097 nan 8.210 nan 0.000 0.417 175 T N 0.088 114.620 114.554 -0.036 0.000 2.699 175 T HA -0.191 4.850 4.350 1.152 0.000 0.268 175 T C 2.121 176.760 174.700 -0.102 0.000 1.036 175 T CA 1.941 64.014 62.100 -0.046 0.000 1.147 175 T CB -0.218 68.650 68.868 -0.000 0.000 0.862 175 T HN 0.263 nan 8.240 nan 0.000 0.446 176 S N 0.645 116.255 115.700 -0.149 0.000 2.371 176 S HA 0.067 5.228 4.470 1.152 0.000 0.224 176 S C 2.016 176.414 174.600 -0.338 0.000 1.029 176 S CA 0.936 59.003 58.200 -0.223 0.000 0.978 176 S CB -0.332 62.722 63.200 -0.243 0.000 0.833 176 S HN 0.443 nan 8.310 nan 0.000 0.466 177 M N 1.081 120.418 119.600 -0.438 0.000 2.117 177 M HA -0.088 5.083 4.480 1.152 0.000 0.262 177 M C 1.812 177.936 176.300 -0.295 0.000 1.065 177 M CA 1.433 56.450 55.300 -0.471 0.000 1.114 177 M CB -0.182 32.118 32.600 -0.499 0.000 1.361 177 M HN 0.151 nan 8.290 nan 0.000 0.408 178 V N 0.089 119.888 119.914 -0.191 0.000 2.379 178 V HA -0.214 4.597 4.120 1.152 0.000 0.245 178 V C 2.386 178.441 176.094 -0.064 0.000 1.044 178 V CA 1.934 64.189 62.300 -0.076 0.000 1.036 178 V CB -0.789 31.012 31.823 -0.038 0.000 0.664 178 V HN 0.519 nan 8.190 nan 0.000 0.453 179 R N 0.011 120.456 120.500 -0.093 0.000 2.115 179 R HA -0.069 4.963 4.340 1.152 0.000 0.226 179 R C 2.246 178.513 176.300 -0.055 0.000 1.100 179 R CA 1.341 57.406 56.100 -0.057 0.000 0.980 179 R CB -0.338 29.931 30.300 -0.053 0.000 0.875 179 R HN 0.494 nan 8.270 nan 0.000 0.445 180 A N 0.918 123.640 122.820 -0.164 0.000 1.873 180 A HA -0.126 4.885 4.320 1.152 0.000 0.215 180 A C 2.113 179.670 177.584 -0.046 0.000 1.186 180 A CA 0.995 52.919 52.037 -0.188 0.000 0.616 180 A CB -0.610 17.874 19.000 -0.859 0.000 0.823 180 A HN 0.348 nan 8.150 nan 0.000 0.442 181 L N -0.706 120.478 121.223 -0.065 0.000 2.081 181 L HA -0.257 4.774 4.340 1.152 0.000 0.212 181 L C 2.325 179.290 176.870 0.159 0.000 1.080 181 L CA 2.092 57.063 54.840 0.218 0.000 0.754 181 L CB -0.400 41.775 42.059 0.194 0.000 0.893 181 L HN 0.487 nan 8.230 nan 0.000 0.433 182 D N -0.947 119.494 120.400 0.067 0.000 2.149 182 D HA -0.195 5.136 4.640 1.152 0.000 0.201 182 D C 2.154 178.455 176.300 0.003 0.000 0.972 182 D CA 0.590 54.614 54.000 0.039 0.000 0.835 182 D CB 0.203 41.013 40.800 0.017 0.000 0.966 182 D HN 0.068 nan 8.370 nan 0.000 0.476 183 E N 0.151 120.336 120.200 -0.025 0.000 2.097 183 E HA -0.187 4.854 4.350 1.152 0.000 0.196 183 E C 1.995 178.462 176.600 -0.221 0.000 1.000 183 E CA 1.109 57.414 56.400 -0.158 0.000 0.804 183 E CB -0.452 29.082 29.700 -0.277 0.000 0.740 183 E HN 0.340 nan 8.360 nan 0.000 0.454 184 A N 0.406 123.193 122.820 -0.055 0.000 1.933 184 A HA -0.153 4.858 4.320 1.152 0.000 0.218 184 A C 2.087 179.734 177.584 0.106 0.000 1.175 184 A CA 1.620 53.692 52.037 0.059 0.000 0.628 184 A CB -0.286 18.919 19.000 0.342 0.000 0.814 184 A HN 0.170 nan 8.150 nan 0.000 0.444 185 M N -0.147 119.505 119.600 0.087 0.000 2.419 185 M HA -0.006 5.165 4.480 1.152 0.000 0.264 185 M C 1.325 177.633 176.300 0.013 0.000 1.082 185 M CA 0.865 56.212 55.300 0.078 0.000 1.119 185 M CB -1.751 30.891 32.600 0.071 0.000 1.398 185 M HN 0.546 nan 8.290 nan 0.000 0.453 186 N N 0.211 118.876 118.700 -0.059 0.000 2.333 186 N HA -0.093 5.338 4.740 1.152 0.000 0.178 186 N C 1.583 176.986 175.510 -0.178 0.000 1.018 186 N CA 0.418 53.407 53.050 -0.102 0.000 0.882 186 N CB 0.037 38.449 38.487 -0.124 0.000 0.984 186 N HN 0.286 nan 8.380 nan 0.000 0.434 187 K N 1.121 121.360 120.400 -0.267 0.000 2.360 187 K HA -0.005 5.006 4.320 1.152 0.000 0.201 187 K C 1.397 177.901 176.600 -0.160 0.000 1.046 187 K CA 0.608 56.648 56.287 -0.412 0.000 0.945 187 K CB 0.063 32.095 32.500 -0.781 0.000 0.750 187 K HN 0.201 nan 8.250 nan 0.000 0.464 188 L N 0.693 121.948 121.223 0.053 0.000 2.492 188 L HA -0.073 4.958 4.340 1.152 0.000 0.223 188 L C 1.649 178.565 176.870 0.077 0.000 1.132 188 L CA 0.596 55.541 54.840 0.175 0.000 0.850 188 L CB 0.081 42.236 42.059 0.160 0.000 0.966 188 L HN 0.327 nan 8.230 nan 0.000 0.454 189 Q N -0.727 119.080 119.800 0.012 0.000 2.112 189 Q HA 0.175 5.206 4.340 1.152 0.000 0.222 189 Q C -0.026 175.964 176.000 -0.017 0.000 0.798 189 Q CA -0.279 55.532 55.803 0.012 0.000 1.060 189 Q CB 0.565 29.313 28.738 0.016 0.000 1.184 189 Q HN 0.291 nan 8.270 nan 0.000 0.475 190 R N 0.587 121.040 120.500 -0.078 0.000 2.265 190 R HA 0.488 5.519 4.340 1.152 0.000 0.314 190 R C 0.688 176.976 176.300 -0.019 0.000 1.053 190 R CA 0.494 56.534 56.100 -0.100 0.000 0.931 190 R CB 1.184 31.271 30.300 -0.353 0.000 1.024 190 R HN 0.272 nan 8.270 nan 0.000 0.457 191 A N 3.204 126.048 122.820 0.039 0.000 2.123 191 A HA -0.071 4.941 4.320 1.152 0.000 0.214 191 A C 0.307 177.926 177.584 0.058 0.000 1.152 191 A CA 0.517 52.584 52.037 0.048 0.000 0.728 191 A CB -0.119 18.913 19.000 0.054 0.000 0.814 191 A HN 0.772 nan 8.150 nan 0.000 0.464 192 N N -0.142 118.612 118.700 0.091 0.000 2.918 192 N HA 0.360 5.791 4.740 1.152 0.000 0.270 192 N C -3.465 172.141 175.510 0.160 0.000 1.536 192 N CA -2.054 51.070 53.050 0.124 0.000 0.877 192 N CB 0.030 38.604 38.487 0.145 0.000 1.190 192 N HN -0.061 nan 8.380 nan 0.000 0.492 193 P HA 0.134 nan 4.420 nan 0.000 0.268 193 P C 0.170 177.533 177.300 0.105 0.000 1.208 193 P CA 0.327 63.451 63.100 0.041 0.000 0.777 193 P CB 0.587 32.265 31.700 -0.037 0.000 0.875 194 D N -2.197 118.276 120.400 0.121 0.000 2.705 194 D HA -0.183 5.148 4.640 1.152 0.000 0.187 194 D C 0.183 176.530 176.300 0.078 0.000 1.015 194 D CA 1.031 55.083 54.000 0.088 0.000 1.030 194 D CB -1.423 39.408 40.800 0.052 0.000 1.100 194 D HN 0.542 nan 8.370 nan 0.000 0.439 195 D N 2.115 122.579 120.400 0.107 0.000 2.451 195 D HA 0.061 5.392 4.640 1.152 0.000 0.254 195 D C -2.374 173.875 176.300 -0.084 0.000 1.204 195 D CA -0.757 53.250 54.000 0.012 0.000 0.896 195 D CB 0.773 41.588 40.800 0.025 0.000 1.136 195 D HN 0.014 nan 8.370 nan 0.000 0.499 196 P HA 0.117 nan 4.420 nan 0.000 0.266 196 P C -0.527 176.674 177.300 -0.166 0.000 1.419 196 P CA 0.142 63.188 63.100 -0.090 0.000 1.112 196 P CB 0.806 32.476 31.700 -0.051 0.000 1.438 197 A N 2.127 124.805 122.820 -0.236 0.000 1.459 197 A HA -0.013 4.998 4.320 1.152 0.000 0.204 197 A C 0.643 178.113 177.584 -0.190 0.000 1.955 197 A CA 0.031 51.885 52.037 -0.305 0.000 1.576 197 A CB -0.795 17.848 19.000 -0.596 0.000 1.510 197 A HN 0.221 nan 8.150 nan 0.000 0.301 198 Y N 2.722 123.006 120.300 -0.027 0.000 2.632 198 Y HA 0.028 5.269 4.550 1.152 0.000 0.301 198 Y C 1.496 177.379 175.900 -0.028 0.000 1.172 198 Y CA 0.225 58.302 58.100 -0.039 0.000 1.328 198 Y CB -0.552 37.873 38.460 -0.057 0.000 1.016 198 Y HN 0.322 nan 8.280 nan 0.000 0.529 199 D N 0.407 120.852 120.400 0.075 0.000 2.123 199 D HA -0.184 5.148 4.640 1.152 0.000 0.196 199 D C 1.992 178.323 176.300 0.051 0.000 0.992 199 D CA 1.366 55.397 54.000 0.051 0.000 0.833 199 D CB 0.000 40.813 40.800 0.022 0.000 0.954 199 D HN 0.317 nan 8.370 nan 0.000 0.455 200 E N 0.728 120.954 120.200 0.044 0.000 2.051 200 E HA -0.122 4.919 4.350 1.152 0.000 0.192 200 E C 1.684 178.319 176.600 0.057 0.000 0.991 200 E CA 1.047 57.471 56.400 0.041 0.000 0.799 200 E CB -0.270 29.447 29.700 0.029 0.000 0.748 200 E HN 0.267 nan 8.360 nan 0.000 0.449 201 N N -0.172 118.571 118.700 0.071 0.000 2.149 201 N HA -0.148 5.283 4.740 1.152 0.000 0.188 201 N C 1.443 176.997 175.510 0.072 0.000 1.019 201 N CA 1.219 54.306 53.050 0.063 0.000 0.857 201 N CB 0.038 38.561 38.487 0.060 0.000 0.997 201 N HN -0.037 nan 8.380 nan 0.000 0.426 202 K N 0.690 121.136 120.400 0.076 0.000 2.228 202 K HA 0.013 5.024 4.320 1.152 0.000 0.202 202 K C 1.866 178.554 176.600 0.148 0.000 1.051 202 K CA 0.414 56.774 56.287 0.122 0.000 0.960 202 K CB -0.065 32.483 32.500 0.080 0.000 0.743 202 K HN 0.248 nan 8.250 nan 0.000 0.458 203 R N 1.183 121.739 120.500 0.093 0.000 2.075 203 R HA -0.160 4.871 4.340 1.152 0.000 0.232 203 R C 2.148 178.487 176.300 0.066 0.000 1.126 203 R CA 1.532 57.673 56.100 0.068 0.000 0.963 203 R CB 0.003 30.328 30.300 0.043 0.000 0.858 203 R HN 0.025 nan 8.270 nan 0.000 0.435 204 Q N 0.199 120.044 119.800 0.074 0.000 2.061 204 Q HA -0.198 4.833 4.340 1.152 0.000 0.204 204 Q C 1.769 177.819 176.000 0.083 0.000 0.984 204 Q CA 1.949 57.789 55.803 0.061 0.000 0.846 204 Q CB -0.642 28.131 28.738 0.059 0.000 0.902 204 Q HN 0.362 nan 8.270 nan 0.000 0.421 205 F N 0.613 120.539 119.950 -0.040 0.000 2.095 205 F HA -0.218 5.000 4.527 1.151 0.000 0.298 205 F C 2.021 177.798 175.800 -0.039 0.000 1.104 205 F CA 1.794 59.762 58.000 -0.053 0.000 1.232 205 F CB -0.306 38.672 39.000 -0.037 0.000 0.987 205 F HN 0.171 nan 8.300 nan 0.000 0.475 206 Q N 0.307 120.077 119.800 -0.051 0.000 2.119 206 Q HA -0.185 4.846 4.340 1.152 0.000 0.201 206 Q C 2.189 178.116 176.000 -0.121 0.000 0.972 206 Q CA 1.723 57.452 55.803 -0.123 0.000 0.847 206 Q CB -0.470 28.260 28.738 -0.013 0.000 0.903 206 Q HN 0.595 nan 8.270 nan 0.000 0.433 207 E N 0.368 120.525 120.200 -0.072 0.000 2.107 207 E HA -0.133 4.908 4.350 1.152 0.000 0.191 207 E C 1.474 178.013 176.600 -0.102 0.000 0.982 207 E CA 0.749 57.110 56.400 -0.065 0.000 0.809 207 E CB 0.153 29.835 29.700 -0.029 0.000 0.756 207 E HN 0.290 nan 8.360 nan 0.000 0.459 208 D N 0.605 120.919 120.400 -0.143 0.000 2.144 208 D HA -0.117 5.214 4.640 1.152 0.000 0.200 208 D C 1.939 178.073 176.300 -0.276 0.000 0.978 208 D CA 0.830 54.710 54.000 -0.200 0.000 0.833 208 D CB -0.038 40.637 40.800 -0.209 0.000 0.961 208 D HN 0.210 nan 8.370 nan 0.000 0.470 209 I N 0.748 121.121 120.570 -0.329 0.000 2.252 209 I HA -0.212 4.650 4.170 1.152 0.000 0.245 209 I C 2.466 178.486 176.117 -0.160 0.000 1.102 209 I CA 0.855 61.984 61.300 -0.284 0.000 1.385 209 I CB -0.109 37.696 38.000 -0.324 0.000 1.064 209 I HN -0.077 nan 8.210 nan 0.000 0.414 210 K N 0.984 121.309 120.400 -0.126 0.000 2.057 210 K HA -0.156 4.856 4.320 1.152 0.000 0.207 210 K C 2.116 178.685 176.600 -0.051 0.000 1.049 210 K CA 1.274 57.518 56.287 -0.072 0.000 0.931 210 K CB 0.043 32.512 32.500 -0.052 0.000 0.714 210 K HN 0.088 nan 8.250 nan 0.000 0.440 211 V N 1.605 121.483 119.914 -0.060 0.000 2.332 211 V HA -0.317 4.495 4.120 1.152 0.000 0.248 211 V C 2.361 178.476 176.094 0.035 0.000 1.055 211 V CA 2.009 64.302 62.300 -0.012 0.000 1.038 211 V CB -0.353 31.450 31.823 -0.033 0.000 0.651 211 V HN 0.414 nan 8.190 nan 0.000 0.450 212 M N -0.437 119.115 119.600 -0.081 0.000 2.132 212 M HA -0.127 5.044 4.480 1.152 0.000 0.263 212 M C 2.157 178.528 176.300 0.119 0.000 1.065 212 M CA 1.633 56.910 55.300 -0.039 0.000 1.122 212 M CB -0.652 31.748 32.600 -0.333 0.000 1.365 212 M HN 0.339 nan 8.290 nan 0.000 0.411 213 N N 0.828 119.527 118.700 -0.002 0.000 2.120 213 N HA -0.143 5.288 4.740 1.152 0.000 0.188 213 N C 1.248 176.739 175.510 -0.031 0.000 1.024 213 N CA 1.333 54.360 53.050 -0.038 0.000 0.852 213 N CB -0.474 37.973 38.487 -0.066 0.000 1.003 213 N HN 0.277 nan 8.380 nan 0.000 0.424 214 D N 0.374 120.771 120.400 -0.006 0.000 2.117 214 D HA -0.103 5.228 4.640 1.152 0.000 0.198 214 D C 2.011 178.310 176.300 -0.002 0.000 0.982 214 D CA 0.399 54.396 54.000 -0.005 0.000 0.828 214 D CB -0.281 40.525 40.800 0.009 0.000 0.967 214 D HN 0.136 nan 8.370 nan 0.000 0.464 215 L N 0.456 121.701 121.223 0.036 0.000 2.056 215 L HA -0.096 4.935 4.340 1.152 0.000 0.207 215 L C 2.111 178.904 176.870 -0.128 0.000 1.078 215 L CA 1.258 56.083 54.840 -0.026 0.000 0.749 215 L CB -0.325 41.735 42.059 0.002 0.000 0.901 215 L HN -0.139 nan 8.230 nan 0.000 0.433 216 V N -0.233 119.604 119.914 -0.128 0.000 2.453 216 V HA -0.209 4.602 4.120 1.152 0.000 0.247 216 V C 2.236 178.225 176.094 -0.176 0.000 1.048 216 V CA 1.653 63.800 62.300 -0.255 0.000 1.049 216 V CB -0.775 30.890 31.823 -0.264 0.000 0.672 216 V HN 0.423 nan 8.190 nan 0.000 0.457 217 D N 0.300 120.627 120.400 -0.122 0.000 2.084 217 D HA -0.194 5.137 4.640 1.152 0.000 0.194 217 D C 2.133 178.391 176.300 -0.070 0.000 0.990 217 D CA 1.563 55.504 54.000 -0.098 0.000 0.826 217 D CB -0.208 40.543 40.800 -0.082 0.000 0.971 217 D HN 0.311 nan 8.370 nan 0.000 0.453 218 K N 1.001 121.367 120.400 -0.056 0.000 2.034 218 K HA -0.150 4.861 4.320 1.152 0.000 0.214 218 K C 1.951 178.532 176.600 -0.032 0.000 1.051 218 K CA 0.998 57.264 56.287 -0.034 0.000 0.931 218 K CB -0.569 31.917 32.500 -0.023 0.000 0.715 218 K HN 0.029 nan 8.250 nan 0.000 0.446 219 I N 0.797 121.337 120.570 -0.050 0.000 2.286 219 I HA -0.219 4.642 4.170 1.152 0.000 0.248 219 I C 2.309 178.422 176.117 -0.007 0.000 1.115 219 I CA 1.332 62.625 61.300 -0.012 0.000 1.392 219 I CB -0.730 37.284 38.000 0.023 0.000 1.065 219 I HN 0.227 nan 8.210 nan 0.000 0.418 220 I N 0.613 121.158 120.570 -0.043 0.000 2.353 220 I HA -0.216 4.646 4.170 1.152 0.000 0.248 220 I C 2.698 178.801 176.117 -0.022 0.000 1.119 220 I CA 1.127 62.406 61.300 -0.034 0.000 1.417 220 I CB -0.364 37.596 38.000 -0.066 0.000 1.078 220 I HN 0.092 nan 8.210 nan 0.000 0.421 221 A N 0.598 123.403 122.820 -0.025 0.000 1.898 221 A HA -0.227 4.784 4.320 1.152 0.000 0.216 221 A C 1.913 179.493 177.584 -0.007 0.000 1.181 221 A CA 1.986 54.013 52.037 -0.017 0.000 0.620 221 A CB -0.602 18.387 19.000 -0.019 0.000 0.819 221 A HN 0.319 nan 8.150 nan 0.000 0.442 222 D N -0.805 119.594 120.400 -0.002 0.000 2.182 222 D HA -0.146 5.185 4.640 1.152 0.000 0.201 222 D C 2.051 178.357 176.300 0.010 0.000 0.986 222 D CA 1.348 55.351 54.000 0.006 0.000 0.847 222 D CB -0.211 40.597 40.800 0.014 0.000 0.942 222 D HN 0.347 nan 8.370 nan 0.000 0.467 223 R N 0.908 121.415 120.500 0.012 0.000 2.093 223 R HA 0.057 5.089 4.340 1.152 0.000 0.224 223 R C 1.908 178.213 176.300 0.009 0.000 1.101 223 R CA 1.025 57.134 56.100 0.016 0.000 0.979 223 R CB 0.071 30.385 30.300 0.024 0.000 0.877 223 R HN 0.051 nan 8.270 nan 0.000 0.441 224 K N -0.339 120.062 120.400 0.002 0.000 2.057 224 K HA -0.061 4.950 4.320 1.152 0.000 0.207 224 K C 2.033 178.633 176.600 -0.000 0.000 1.049 224 K CA 1.348 57.634 56.287 -0.001 0.000 0.931 224 K CB -0.216 32.280 32.500 -0.006 0.000 0.714 224 K HN 0.203 nan 8.250 nan 0.000 0.440 225 A N 1.846 124.666 122.820 0.000 0.000 1.851 225 A HA -0.212 4.799 4.320 1.152 0.000 0.216 225 A C 2.288 179.873 177.584 0.002 0.000 1.195 225 A CA 2.483 54.520 52.037 0.001 0.000 0.622 225 A CB -0.844 18.156 19.000 0.001 0.000 0.831 225 A HN 0.404 nan 8.150 nan 0.000 0.444 226 S N -1.383 114.319 115.700 0.004 0.000 2.428 226 S HA 0.266 5.427 4.470 1.152 0.000 0.230 226 S C 1.611 176.213 174.600 0.004 0.000 1.014 226 S CA 1.103 59.306 58.200 0.004 0.000 0.957 226 S CB -0.903 62.300 63.200 0.006 0.000 0.784 226 S HN 2.012 nan 8.310 nan 0.000 0.499 227 G N 2.607 111.410 108.800 0.005 0.000 2.258 227 G HA2 -0.326 4.326 3.960 1.152 0.000 0.274 227 G HA3 -0.326 4.326 3.960 1.152 0.000 0.274 227 G C -0.192 174.712 174.900 0.007 0.000 1.021 227 G CA 0.405 45.508 45.100 0.005 0.000 0.798 227 G HN 0.933 nan 8.290 nan 0.000 0.507 228 E N 0.036 120.242 120.200 0.009 0.000 2.344 228 E HA 0.414 5.455 4.350 1.152 0.000 0.270 228 E C -0.268 176.341 176.600 0.014 0.000 1.021 228 E CA -0.492 55.913 56.400 0.009 0.000 0.887 228 E CB 0.889 30.595 29.700 0.009 0.000 0.997 228 E HN 0.183 nan 8.360 nan 0.000 0.429 229 Q N 2.443 122.250 119.800 0.012 0.000 2.390 229 Q HA 0.238 5.269 4.340 1.152 0.000 0.249 229 Q C -0.804 175.208 176.000 0.020 0.000 0.996 229 Q CA -0.254 55.560 55.803 0.017 0.000 0.899 229 Q CB 1.667 30.413 28.738 0.013 0.000 1.216 229 Q HN 0.573 nan 8.270 nan 0.000 0.465 230 S N 1.386 117.104 115.700 0.030 0.000 2.704 230 S HA 0.326 5.487 4.470 1.152 0.000 0.305 230 S C -0.441 174.187 174.600 0.046 0.000 1.107 230 S CA -0.714 57.505 58.200 0.032 0.000 0.993 230 S CB 0.816 64.034 63.200 0.032 0.000 1.110 230 S HN 0.579 nan 8.310 nan 0.000 0.534 231 D N 1.695 122.124 120.400 0.049 0.000 3.134 231 D HA 0.189 5.520 4.640 1.152 0.000 0.248 231 D C -0.242 176.145 176.300 0.146 0.000 1.273 231 D CA -0.475 53.561 54.000 0.060 0.000 0.904 231 D CB -0.574 40.235 40.800 0.014 0.000 1.089 231 D HN 0.478 nan 8.370 nan 0.000 0.478 232 D N -1.114 119.374 120.400 0.147 0.000 2.525 232 D HA 0.186 5.517 4.640 1.152 0.000 0.249 232 D C 1.316 177.717 176.300 0.169 0.000 1.072 232 D CA -0.964 53.139 54.000 0.171 0.000 1.067 232 D CB 0.880 41.743 40.800 0.104 0.000 1.282 232 D HN 0.015 nan 8.370 nan 0.000 0.587 233 L N -0.537 120.750 121.223 0.106 0.000 2.056 233 L HA -0.112 4.919 4.340 1.152 0.000 0.207 233 L C 2.345 179.326 176.870 0.184 0.000 1.078 233 L CA 0.671 55.578 54.840 0.111 0.000 0.749 233 L CB -0.445 41.623 42.059 0.014 0.000 0.901 233 L HN 0.331 nan 8.230 nan 0.000 0.433 234 L N -0.399 120.931 121.223 0.179 0.000 2.042 234 L HA -0.223 4.808 4.340 1.152 0.000 0.210 234 L C 2.437 179.373 176.870 0.109 0.000 1.076 234 L CA 2.091 57.016 54.840 0.143 0.000 0.749 234 L CB -0.857 41.286 42.059 0.140 0.000 0.893 234 L HN 0.167 nan 8.230 nan 0.000 0.432 235 T N -1.740 112.880 114.554 0.110 0.000 2.652 235 T HA -0.278 4.763 4.350 1.152 0.000 0.267 235 T C 1.804 176.560 174.700 0.093 0.000 1.039 235 T CA 1.820 63.971 62.100 0.086 0.000 1.153 235 T CB -0.468 68.450 68.868 0.084 0.000 0.863 235 T HN 0.586 nan 8.240 nan 0.000 0.428 236 H N 0.460 119.558 119.070 0.046 0.000 2.457 236 H HA 0.084 5.332 4.556 1.153 0.000 0.297 236 H C 2.018 177.372 175.328 0.042 0.000 1.092 236 H CA 1.457 57.526 56.048 0.035 0.000 1.309 236 H CB -0.198 29.582 29.762 0.031 0.000 1.382 236 H HN 0.326 nan 8.280 nan 0.000 0.535 237 M N -1.046 118.569 119.600 0.025 0.000 2.287 237 M HA -0.019 5.153 4.480 1.152 0.000 0.266 237 M C 2.061 178.330 176.300 -0.051 0.000 1.079 237 M CA 0.738 56.026 55.300 -0.021 0.000 1.146 237 M CB 0.146 32.790 32.600 0.072 0.000 1.374 237 M HN 0.237 nan 8.290 nan 0.000 0.435 238 L N 0.142 121.353 121.223 -0.020 0.000 2.093 238 L HA -0.163 4.868 4.340 1.152 0.000 0.208 238 L C 0.392 177.238 176.870 -0.041 0.000 1.085 238 L CA 1.206 56.033 54.840 -0.021 0.000 0.755 238 L CB -0.437 41.621 42.059 -0.001 0.000 0.904 238 L HN 0.356 nan 8.230 nan 0.000 0.435 239 N N 0.056 118.721 118.700 -0.058 0.000 2.839 239 N HA 0.284 5.716 4.740 1.152 0.000 0.314 239 N C -0.202 175.226 175.510 -0.135 0.000 1.449 239 N CA -0.130 52.880 53.050 -0.066 0.000 1.050 239 N CB 0.895 39.361 38.487 -0.035 0.000 1.364 239 N HN 0.136 nan 8.380 nan 0.000 0.512 240 G N 0.313 109.017 108.800 -0.161 0.000 2.719 240 G HA2 0.445 5.096 3.960 1.152 0.000 0.298 240 G HA3 0.445 5.096 3.960 1.152 0.000 0.298 240 G C -0.972 173.855 174.900 -0.122 0.000 1.433 240 G CA -0.560 44.401 45.100 -0.232 0.000 1.034 240 G HN -0.090 nan 8.290 nan 0.000 0.517 241 K N 1.850 122.197 120.400 -0.089 0.000 2.376 241 K HA 0.287 5.298 4.320 1.152 0.000 0.257 241 K C -0.888 175.693 176.600 -0.031 0.000 0.939 241 K CA -0.926 55.333 56.287 -0.046 0.000 0.809 241 K CB 2.531 35.014 32.500 -0.028 0.000 1.121 241 K HN 0.678 nan 8.250 nan 0.000 0.425 242 D N 3.849 124.237 120.400 -0.020 0.000 2.520 242 D HA -0.005 5.327 4.640 1.152 0.000 0.243 242 D C -1.535 174.766 176.300 0.002 0.000 1.160 242 D CA -1.306 52.690 54.000 -0.007 0.000 0.877 242 D CB 0.994 41.792 40.800 -0.003 0.000 1.150 242 D HN 0.117 nan 8.370 nan 0.000 0.494 243 P HA -0.165 nan 4.420 nan 0.000 0.216 243 P C 1.073 178.384 177.300 0.018 0.000 1.150 243 P CA 1.169 64.278 63.100 0.015 0.000 0.843 243 P CB 0.204 31.917 31.700 0.021 0.000 0.787 244 E N -0.752 119.462 120.200 0.022 0.000 2.008 244 E HA -0.119 4.922 4.350 1.152 0.000 0.191 244 E C 1.343 177.957 176.600 0.023 0.000 0.986 244 E CA 1.964 58.380 56.400 0.027 0.000 0.807 244 E CB -0.499 29.222 29.700 0.035 0.000 0.766 244 E HN 0.159 nan 8.360 nan 0.000 0.450 245 T N -1.776 112.791 114.554 0.021 0.000 3.067 245 T HA 0.198 5.239 4.350 1.152 0.000 0.261 245 T C 1.494 176.201 174.700 0.013 0.000 1.110 245 T CA 0.571 62.682 62.100 0.018 0.000 1.113 245 T CB 0.177 69.057 68.868 0.020 0.000 0.917 245 T HN 0.481 nan 8.240 nan 0.000 0.499 246 G N 1.431 110.236 108.800 0.009 0.000 2.162 246 G HA2 -0.262 4.390 3.960 1.152 0.000 0.260 246 G HA3 -0.262 4.390 3.960 1.152 0.000 0.260 246 G C -0.134 174.766 174.900 -0.000 0.000 0.976 246 G CA 0.163 45.265 45.100 0.004 0.000 0.655 246 G HN 0.586 nan 8.290 nan 0.000 0.533 247 E N 1.173 121.374 120.200 0.002 0.000 2.319 247 E HA 0.451 5.492 4.350 1.152 0.000 0.268 247 E C -1.943 174.653 176.600 -0.008 0.000 1.050 247 E CA -1.584 54.816 56.400 0.000 0.000 0.878 247 E CB 1.688 31.392 29.700 0.007 0.000 1.066 247 E HN 0.272 nan 8.360 nan 0.000 0.406 248 P HA 0.224 nan 4.420 nan 0.000 0.284 248 P C -0.759 176.535 177.300 -0.010 0.000 1.287 248 P CA -0.511 62.578 63.100 -0.019 0.000 0.824 248 P CB 1.022 32.709 31.700 -0.023 0.000 1.180 249 L N 0.975 122.191 121.223 -0.013 0.000 2.417 249 L HA 0.236 5.267 4.340 1.152 0.000 0.268 249 L C 1.316 178.184 176.870 -0.002 0.000 1.158 249 L CA -0.280 54.559 54.840 -0.002 0.000 0.819 249 L CB 0.111 42.171 42.059 0.001 0.000 1.112 249 L HN 0.475 nan 8.230 nan 0.000 0.458 250 D N 0.950 121.353 120.400 0.005 0.000 2.312 250 D HA 0.002 5.333 4.640 1.152 0.000 0.248 250 D C -0.002 176.290 176.300 -0.013 0.000 1.086 250 D CA -0.538 53.461 54.000 -0.001 0.000 0.948 250 D CB 1.559 42.365 40.800 0.009 0.000 1.162 250 D HN 0.465 nan 8.370 nan 0.000 0.446 251 D N 0.791 121.176 120.400 -0.025 0.000 2.149 251 D HA -0.225 5.106 4.640 1.152 0.000 0.194 251 D C 1.542 177.793 176.300 -0.081 0.000 1.001 251 D CA 1.373 55.344 54.000 -0.048 0.000 0.849 251 D CB -0.047 40.725 40.800 -0.046 0.000 0.939 251 D HN 0.702 nan 8.370 nan 0.000 0.449 252 E N 0.074 120.228 120.200 -0.077 0.000 2.072 252 E HA -0.147 4.894 4.350 1.152 0.000 0.191 252 E C 1.926 178.449 176.600 -0.129 0.000 0.985 252 E CA 0.599 56.910 56.400 -0.149 0.000 0.801 252 E CB 0.001 29.651 29.700 -0.084 0.000 0.750 252 E HN 0.175 nan 8.360 nan 0.000 0.452 253 N N 0.585 119.296 118.700 0.018 0.000 2.309 253 N HA -0.135 5.296 4.740 1.152 0.000 0.182 253 N C 1.983 177.506 175.510 0.022 0.000 1.018 253 N CA 0.743 53.857 53.050 0.106 0.000 0.876 253 N CB -0.009 38.533 38.487 0.092 0.000 0.972 253 N HN 0.245 nan 8.380 nan 0.000 0.434 254 I N 0.935 121.484 120.570 -0.035 0.000 2.286 254 I HA -0.250 4.611 4.170 1.152 0.000 0.248 254 I C 2.733 178.777 176.117 -0.122 0.000 1.115 254 I CA 0.719 61.984 61.300 -0.059 0.000 1.392 254 I CB -0.297 37.674 38.000 -0.048 0.000 1.065 254 I HN 0.195 nan 8.210 nan 0.000 0.418 255 R N 0.738 121.133 120.500 -0.175 0.000 2.080 255 R HA -0.231 4.801 4.340 1.152 0.000 0.236 255 R C 2.463 178.651 176.300 -0.187 0.000 1.137 255 R CA 1.983 57.937 56.100 -0.243 0.000 0.943 255 R CB -0.464 29.626 30.300 -0.349 0.000 0.846 255 R HN 0.169 nan 8.270 nan 0.000 0.431 256 Y N 1.220 121.456 120.300 -0.106 0.000 2.274 256 Y HA -0.183 5.058 4.550 1.151 0.000 0.290 256 Y C 2.606 178.388 175.900 -0.197 0.000 1.145 256 Y CA 1.051 59.088 58.100 -0.105 0.000 1.203 256 Y CB -0.350 38.071 38.460 -0.067 0.000 0.984 256 Y HN 0.189 nan 8.280 nan 0.000 0.533 257 Q N -0.147 119.575 119.800 -0.129 0.000 2.119 257 Q HA -0.128 4.903 4.340 1.152 0.000 0.201 257 Q C 2.503 177.977 176.000 -0.876 0.000 0.972 257 Q CA 1.314 56.831 55.803 -0.475 0.000 0.847 257 Q CB -0.574 27.915 28.738 -0.416 0.000 0.903 257 Q HN 0.540 nan 8.270 nan 0.000 0.433 258 I N 0.298 120.573 120.570 -0.493 0.000 2.202 258 I HA -0.236 4.626 4.170 1.152 0.000 0.242 258 I C 2.197 178.203 176.117 -0.185 0.000 1.091 258 I CA 0.815 61.902 61.300 -0.356 0.000 1.368 258 I CB -0.206 37.582 38.000 -0.354 0.000 1.058 258 I HN 0.098 nan 8.210 nan 0.000 0.410 259 I N 0.230 120.751 120.570 -0.081 0.000 2.335 259 I HA -0.286 4.576 4.170 1.152 0.000 0.251 259 I C 2.440 178.590 176.117 0.056 0.000 1.129 259 I CA 1.398 62.751 61.300 0.089 0.000 1.402 259 I CB -0.510 37.593 38.000 0.170 0.000 1.069 259 I HN 0.250 nan 8.210 nan 0.000 0.424 260 T N 0.793 115.300 114.554 -0.079 0.000 2.777 260 T HA -0.112 4.929 4.350 1.152 0.000 0.266 260 T C 1.603 176.306 174.700 0.004 0.000 1.040 260 T CA 1.291 63.352 62.100 -0.065 0.000 1.141 260 T CB -0.245 68.547 68.868 -0.126 0.000 0.868 260 T HN 0.106 nan 8.240 nan 0.000 0.444 261 F N 1.314 121.294 119.950 0.050 0.000 2.161 261 F HA 0.034 5.252 4.527 1.153 0.000 0.300 261 F C 2.082 177.907 175.800 0.041 0.000 1.089 261 F CA 0.217 58.230 58.000 0.022 0.000 1.282 261 F CB -1.244 37.783 39.000 0.044 0.000 1.010 261 F HN 0.139 nan 8.300 nan 0.000 0.485 262 L N 0.109 121.492 121.223 0.267 0.000 2.007 262 L HA -0.162 4.870 4.340 1.152 0.000 0.205 262 L C 2.539 179.501 176.870 0.153 0.000 1.073 262 L CA 1.361 56.329 54.840 0.214 0.000 0.744 262 L CB -0.784 41.419 42.059 0.240 0.000 0.898 262 L HN 0.139 nan 8.230 nan 0.000 0.435 263 I N -2.513 118.133 120.570 0.127 0.000 2.546 263 I HA -0.106 4.755 4.170 1.152 0.000 0.255 263 I C 2.409 178.589 176.117 0.106 0.000 1.163 263 I CA 1.375 62.780 61.300 0.176 0.000 1.457 263 I CB -0.537 37.584 38.000 0.201 0.000 1.092 263 I HN 0.094 nan 8.210 nan 0.000 0.434 264 A N 1.538 124.304 122.820 -0.090 0.000 1.975 264 A HA 0.238 5.250 4.320 1.152 0.000 0.215 264 A C 2.308 179.834 177.584 -0.096 0.000 1.170 264 A CA 1.089 52.919 52.037 -0.345 0.000 0.656 264 A CB -0.962 17.707 19.000 -0.551 0.000 0.821 264 A HN 0.517 nan 8.150 nan 0.000 0.449 265 G N -1.045 107.790 108.800 0.057 0.000 2.662 265 G HA2 0.001 4.653 3.960 1.152 0.000 0.212 265 G HA3 0.001 4.653 3.960 1.152 0.000 0.212 265 G C 1.432 176.433 174.900 0.169 0.000 1.141 265 G CA 0.885 46.045 45.100 0.101 0.000 0.797 265 G HN 0.759 nan 8.290 nan 0.000 0.531 266 H N 0.613 119.727 119.070 0.074 0.000 2.333 266 H HA 0.123 5.370 4.556 1.152 0.000 0.302 266 H C 1.670 177.044 175.328 0.077 0.000 1.075 266 H CA 1.538 57.637 56.048 0.085 0.000 1.348 266 H CB -0.319 29.486 29.762 0.071 0.000 1.393 266 H HN 0.398 nan 8.280 nan 0.000 0.509 267 E N 0.377 120.216 120.200 -0.602 0.000 2.250 267 E HA -0.037 5.004 4.350 1.152 0.000 0.192 267 E C 2.335 178.873 176.600 -0.104 0.000 0.986 267 E CA 0.989 57.166 56.400 -0.371 0.000 0.849 267 E CB 0.255 29.700 29.700 -0.425 0.000 0.797 267 E HN 0.730 nan 8.360 nan 0.000 0.482 268 T N -1.026 113.503 114.554 -0.042 0.000 2.746 268 T HA -0.137 4.904 4.350 1.152 0.000 0.267 268 T C 2.064 176.827 174.700 0.105 0.000 1.039 268 T CA 1.635 63.766 62.100 0.051 0.000 1.142 268 T CB -0.608 68.300 68.868 0.066 0.000 0.866 268 T HN -0.049 nan 8.240 nan 0.000 0.444 269 T N 2.224 116.851 114.554 0.122 0.000 2.942 269 T HA -0.007 5.034 4.350 1.152 0.000 0.265 269 T C 2.459 177.243 174.700 0.141 0.000 1.062 269 T CA 1.277 63.478 62.100 0.168 0.000 1.139 269 T CB -0.379 68.613 68.868 0.207 0.000 0.883 269 T HN 0.720 nan 8.240 nan 0.000 0.468 270 S N 1.117 116.875 115.700 0.096 0.000 2.446 270 S HA 0.124 5.285 4.470 1.152 0.000 0.225 270 S C 2.407 177.047 174.600 0.067 0.000 1.016 270 S CA 0.687 58.938 58.200 0.084 0.000 0.943 270 S CB -0.796 62.438 63.200 0.057 0.000 0.786 270 S HN 0.455 nan 8.310 nan 0.000 0.508 271 G N 2.089 110.925 108.800 0.060 0.000 2.432 271 G HA2 -0.078 4.573 3.960 1.152 0.000 0.219 271 G HA3 -0.078 4.573 3.960 1.152 0.000 0.219 271 G C 1.364 176.388 174.900 0.208 0.000 1.135 271 G CA 0.814 45.954 45.100 0.068 0.000 0.767 271 G HN 0.455 nan 8.290 nan 0.000 0.550 272 L N -0.155 121.210 121.223 0.236 0.000 2.044 272 L HA 0.121 5.152 4.340 1.152 0.000 0.205 272 L C 2.818 179.839 176.870 0.252 0.000 1.075 272 L CA 0.984 55.996 54.840 0.287 0.000 0.747 272 L CB -0.233 41.964 42.059 0.231 0.000 0.903 272 L HN 0.212 nan 8.230 nan 0.000 0.435 273 L N -0.630 120.705 121.223 0.186 0.000 2.131 273 L HA -0.210 4.821 4.340 1.152 0.000 0.210 273 L C 2.579 179.543 176.870 0.157 0.000 1.092 273 L CA 1.173 56.113 54.840 0.166 0.000 0.759 273 L CB -0.314 41.831 42.059 0.142 0.000 0.903 273 L HN 0.226 nan 8.230 nan 0.000 0.435 274 S N -0.811 114.951 115.700 0.103 0.000 2.371 274 S HA -0.059 5.102 4.470 1.152 0.000 0.224 274 S C 1.731 176.312 174.600 -0.032 0.000 1.029 274 S CA 0.939 59.165 58.200 0.043 0.000 0.978 274 S CB -0.248 62.886 63.200 -0.111 0.000 0.833 274 S HN 0.215 nan 8.310 nan 0.000 0.466 275 F N 2.029 122.019 119.950 0.067 0.000 2.186 275 F HA 0.067 5.283 4.527 1.149 0.000 0.299 275 F C 2.516 178.426 175.800 0.183 0.000 1.090 275 F CA 0.542 58.571 58.000 0.048 0.000 1.307 275 F CB -0.822 38.295 39.000 0.196 0.000 1.019 275 F HN 0.170 nan 8.300 nan 0.000 0.489 276 A N -0.427 122.631 122.820 0.397 0.000 1.930 276 A HA -0.143 4.868 4.320 1.152 0.000 0.217 276 A C 2.085 179.785 177.584 0.193 0.000 1.175 276 A CA 1.406 53.646 52.037 0.338 0.000 0.627 276 A CB -0.977 18.190 19.000 0.279 0.000 0.815 276 A HN 0.343 nan 8.150 nan 0.000 0.443 277 L N -1.708 119.602 121.223 0.145 0.000 2.217 277 L HA -0.033 4.999 4.340 1.152 0.000 0.211 277 L C 2.198 179.103 176.870 0.058 0.000 1.107 277 L CA 1.784 56.666 54.840 0.070 0.000 0.783 277 L CB -0.733 41.360 42.059 0.057 0.000 0.919 277 L HN 0.531 nan 8.230 nan 0.000 0.442 278 Y N -0.568 119.597 120.300 -0.225 0.000 2.097 278 Y HA -0.307 4.936 4.550 1.154 0.000 0.282 278 Y C 2.054 177.695 175.900 -0.432 0.000 1.152 278 Y CA 2.053 59.754 58.100 -0.665 0.000 1.136 278 Y CB -0.606 37.276 38.460 -0.963 0.000 0.975 278 Y HN 0.179 nan 8.280 nan 0.000 0.498 279 F N -0.091 119.626 119.950 -0.389 0.000 2.186 279 F HA -0.144 5.069 4.527 1.143 0.000 0.299 279 F C 2.222 177.650 175.800 -0.619 0.000 1.090 279 F CA 1.218 58.772 58.000 -0.742 0.000 1.307 279 F CB -0.797 37.491 39.000 -1.187 0.000 1.019 279 F HN 0.075 nan 8.300 nan 0.000 0.489 280 L N -1.307 119.823 121.223 -0.155 0.000 2.093 280 L HA -0.175 4.857 4.340 1.152 0.000 0.208 280 L C 2.385 179.233 176.870 -0.035 0.000 1.085 280 L CA 0.593 55.422 54.840 -0.019 0.000 0.755 280 L CB -0.694 41.406 42.059 0.069 0.000 0.904 280 L HN -0.075 nan 8.230 nan 0.000 0.435 281 V N -0.319 119.544 119.914 -0.085 0.000 2.548 281 V HA -0.182 4.629 4.120 1.152 0.000 0.249 281 V C 2.262 178.298 176.094 -0.097 0.000 1.055 281 V CA 1.389 63.669 62.300 -0.034 0.000 1.065 281 V CB -0.317 31.533 31.823 0.044 0.000 0.681 281 V HN 0.351 nan 8.190 nan 0.000 0.462 282 K N 0.233 120.485 120.400 -0.246 0.000 2.459 282 K HA 0.134 5.145 4.320 1.152 0.000 0.193 282 K C 0.404 176.936 176.600 -0.113 0.000 1.030 282 K CA 0.296 56.438 56.287 -0.240 0.000 1.026 282 K CB -0.085 32.133 32.500 -0.469 0.000 0.809 282 K HN 0.432 nan 8.250 nan 0.000 0.504 283 N N 1.030 119.693 118.700 -0.062 0.000 2.750 283 N HA 0.138 5.569 4.740 1.152 0.000 0.253 283 N C -2.430 173.103 175.510 0.038 0.000 1.408 283 N CA -1.064 52.004 53.050 0.030 0.000 0.780 283 N CB 1.786 40.363 38.487 0.151 0.000 1.191 283 N HN -0.173 nan 8.380 nan 0.000 0.511 284 P HA -0.124 nan 4.420 nan 0.000 0.219 284 P C 0.841 178.154 177.300 0.021 0.000 1.146 284 P CA 1.394 64.468 63.100 -0.043 0.000 0.808 284 P CB 0.236 31.858 31.700 -0.129 0.000 0.779 285 H N -1.761 117.367 119.070 0.096 0.000 2.428 285 H HA -0.032 5.214 4.556 1.151 0.000 0.296 285 H C 1.763 177.157 175.328 0.109 0.000 1.062 285 H CA 0.399 56.499 56.048 0.086 0.000 1.350 285 H CB -0.195 29.613 29.762 0.076 0.000 1.403 285 H HN -0.071 nan 8.280 nan 0.000 0.533 286 V N 0.670 120.757 119.914 0.288 0.000 2.323 286 V HA -0.195 4.616 4.120 1.152 0.000 0.244 286 V C 2.308 178.586 176.094 0.307 0.000 1.041 286 V CA 1.192 63.698 62.300 0.344 0.000 1.025 286 V CB -0.418 31.683 31.823 0.463 0.000 0.656 286 V HN 0.271 nan 8.190 nan 0.000 0.451 287 L N 0.246 121.613 121.223 0.240 0.000 2.042 287 L HA -0.240 4.791 4.340 1.152 0.000 0.210 287 L C 2.464 179.439 176.870 0.176 0.000 1.076 287 L CA 2.236 57.202 54.840 0.210 0.000 0.749 287 L CB -0.894 41.267 42.059 0.170 0.000 0.893 287 L HN 0.403 nan 8.230 nan 0.000 0.432 288 Q N -0.633 119.254 119.800 0.145 0.000 2.096 288 Q HA -0.300 4.731 4.340 1.152 0.000 0.204 288 Q C 2.371 178.402 176.000 0.052 0.000 0.982 288 Q CA 2.229 58.095 55.803 0.104 0.000 0.850 288 Q CB -0.113 28.695 28.738 0.117 0.000 0.901 288 Q HN 0.541 nan 8.270 nan 0.000 0.422 289 K N -0.808 119.593 120.400 0.003 0.000 2.097 289 K HA -0.086 4.926 4.320 1.152 0.000 0.205 289 K C 1.853 178.357 176.600 -0.159 0.000 1.050 289 K CA 0.969 57.147 56.287 -0.181 0.000 0.938 289 K CB -0.065 32.177 32.500 -0.430 0.000 0.718 289 K HN 0.261 nan 8.250 nan 0.000 0.442 290 A N 0.753 123.611 122.820 0.063 0.000 1.897 290 A HA 0.006 5.017 4.320 1.152 0.000 0.215 290 A C 2.249 179.932 177.584 0.165 0.000 1.181 290 A CA 1.471 53.660 52.037 0.255 0.000 0.620 290 A CB -0.587 18.643 19.000 0.385 0.000 0.821 290 A HN 0.386 nan 8.150 nan 0.000 0.443 291 A N -0.245 122.661 122.820 0.143 0.000 1.933 291 A HA -0.175 4.836 4.320 1.152 0.000 0.218 291 A C 2.024 179.648 177.584 0.066 0.000 1.175 291 A CA 1.724 53.834 52.037 0.122 0.000 0.628 291 A CB -0.492 18.585 19.000 0.129 0.000 0.814 291 A HN 0.654 nan 8.150 nan 0.000 0.444 292 E N -0.316 119.906 120.200 0.038 0.000 2.150 292 E HA -0.224 4.817 4.350 1.152 0.000 0.193 292 E C 1.964 178.570 176.600 0.009 0.000 0.985 292 E CA 1.232 57.638 56.400 0.009 0.000 0.814 292 E CB -0.104 29.587 29.700 -0.013 0.000 0.752 292 E HN 0.789 nan 8.360 nan 0.000 0.466 293 E N -0.019 120.194 120.200 0.022 0.000 2.046 293 E HA -0.148 4.893 4.350 1.152 0.000 0.190 293 E C 1.984 178.613 176.600 0.048 0.000 0.982 293 E CA 0.864 57.287 56.400 0.038 0.000 0.800 293 E CB -0.123 29.624 29.700 0.077 0.000 0.756 293 E HN 0.290 nan 8.360 nan 0.000 0.449 294 A N 1.547 124.407 122.820 0.067 0.000 1.865 294 A HA -0.187 4.824 4.320 1.152 0.000 0.217 294 A C 2.458 180.054 177.584 0.019 0.000 1.191 294 A CA 2.195 54.267 52.037 0.058 0.000 0.623 294 A CB -1.045 18.007 19.000 0.087 0.000 0.826 294 A HN 0.430 nan 8.150 nan 0.000 0.444 295 A N -0.583 122.240 122.820 0.004 0.000 1.940 295 A HA -0.189 4.822 4.320 1.152 0.000 0.219 295 A C 2.253 179.829 177.584 -0.013 0.000 1.176 295 A CA 1.886 53.910 52.037 -0.022 0.000 0.631 295 A CB -0.465 18.520 19.000 -0.025 0.000 0.814 295 A HN 0.592 nan 8.150 nan 0.000 0.446 296 R N -0.784 119.716 120.500 -0.001 0.000 2.148 296 R HA 0.001 5.033 4.340 1.152 0.000 0.223 296 R C 1.530 177.833 176.300 0.005 0.000 1.088 296 R CA 1.468 57.568 56.100 0.000 0.000 0.985 296 R CB -0.097 30.205 30.300 0.003 0.000 0.880 296 R HN 0.322 nan 8.270 nan 0.000 0.451 297 V N 0.662 120.583 119.914 0.011 0.000 2.492 297 V HA 0.025 4.836 4.120 1.152 0.000 0.241 297 V C 1.240 177.342 176.094 0.014 0.000 1.041 297 V CA 0.658 62.967 62.300 0.015 0.000 1.057 297 V CB 0.072 31.910 31.823 0.024 0.000 0.711 297 V HN 0.202 nan 8.190 nan 0.000 0.468 298 L N 1.078 122.308 121.223 0.012 0.000 2.423 298 L HA 0.176 5.208 4.340 1.152 0.000 0.249 298 L C 1.119 177.988 176.870 -0.001 0.000 1.276 298 L CA -0.029 54.820 54.840 0.014 0.000 1.199 298 L CB 0.552 42.623 42.059 0.021 0.000 1.407 298 L HN 0.109 nan 8.230 nan 0.000 0.410 299 V N -0.327 119.590 119.914 0.005 0.000 3.306 299 V HA -0.011 4.800 4.120 1.152 0.000 0.264 299 V C 0.734 176.831 176.094 0.006 0.000 1.149 299 V CA 1.056 63.355 62.300 -0.001 0.000 1.143 299 V CB -0.105 31.720 31.823 0.002 0.000 0.767 299 V HN 0.581 nan 8.190 nan 0.000 0.476 300 D N -0.223 120.189 120.400 0.020 0.000 2.272 300 D HA 0.292 5.623 4.640 1.152 0.000 0.247 300 D C -1.315 175.010 176.300 0.041 0.000 0.990 300 D CA -1.549 52.468 54.000 0.029 0.000 0.931 300 D CB 1.504 42.327 40.800 0.039 0.000 1.195 300 D HN -0.021 nan 8.370 nan 0.000 0.477 301 P HA -0.146 nan 4.420 nan 0.000 0.216 301 P C 0.645 177.988 177.300 0.071 0.000 1.157 301 P CA 1.331 64.465 63.100 0.056 0.000 0.880 301 P CB 0.216 31.939 31.700 0.038 0.000 0.791 302 V N -5.300 114.653 119.914 0.065 0.000 2.715 302 V HA 0.637 5.448 4.120 1.152 0.000 0.310 302 V C -2.985 173.170 176.094 0.102 0.000 1.054 302 V CA -3.192 59.152 62.300 0.075 0.000 0.928 302 V CB 1.089 32.945 31.823 0.055 0.000 1.007 302 V HN -0.220 nan 8.190 nan 0.000 0.437 303 P HA 0.288 nan 4.420 nan 0.000 0.271 303 P C -0.130 177.325 177.300 0.258 0.000 1.216 303 P CA 0.183 63.377 63.100 0.156 0.000 0.776 303 P CB 0.647 32.437 31.700 0.150 0.000 0.881 304 S N 1.968 117.758 115.700 0.150 0.000 2.693 304 S HA 0.198 5.359 4.470 1.152 0.000 0.276 304 S C 0.867 175.408 174.600 -0.100 0.000 1.192 304 S CA -0.378 57.874 58.200 0.087 0.000 0.994 304 S CB 0.277 63.511 63.200 0.056 0.000 1.012 304 S HN 0.483 nan 8.310 nan 0.000 0.550 305 Y N 1.572 121.578 120.300 -0.491 0.000 2.181 305 Y HA -0.071 5.172 4.550 1.155 0.000 0.288 305 Y C 1.993 177.823 175.900 -0.117 0.000 1.146 305 Y CA 1.817 59.646 58.100 -0.451 0.000 1.164 305 Y CB -0.179 38.043 38.460 -0.396 0.000 0.982 305 Y HN 0.528 nan 8.280 nan 0.000 0.515 306 K N 0.538 120.962 120.400 0.041 0.000 2.097 306 K HA -0.158 4.853 4.320 1.152 0.000 0.205 306 K C 1.998 178.570 176.600 -0.048 0.000 1.050 306 K CA 1.591 57.881 56.287 0.004 0.000 0.938 306 K CB -0.485 32.046 32.500 0.053 0.000 0.718 306 K HN 0.568 nan 8.250 nan 0.000 0.442 307 Q N 0.202 119.985 119.800 -0.027 0.000 2.167 307 Q HA -0.049 4.983 4.340 1.152 0.000 0.202 307 Q C 1.998 177.975 176.000 -0.037 0.000 0.970 307 Q CA 0.845 56.640 55.803 -0.013 0.000 0.855 307 Q CB 0.054 28.803 28.738 0.017 0.000 0.911 307 Q HN -0.005 nan 8.270 nan 0.000 0.438 308 V N 1.134 121.001 119.914 -0.079 0.000 2.626 308 V HA -0.206 4.605 4.120 1.152 0.000 0.252 308 V C 1.897 177.919 176.094 -0.120 0.000 1.067 308 V CA 1.322 63.555 62.300 -0.111 0.000 1.081 308 V CB -0.329 31.374 31.823 -0.199 0.000 0.686 308 V HN 0.226 nan 8.190 nan 0.000 0.468 309 K N 0.228 120.531 120.400 -0.162 0.000 2.211 309 K HA -0.094 4.917 4.320 1.152 0.000 0.203 309 K C 1.934 178.507 176.600 -0.045 0.000 1.050 309 K CA 1.030 57.244 56.287 -0.121 0.000 0.945 309 K CB -0.309 32.096 32.500 -0.159 0.000 0.732 309 K HN 0.567 nan 8.250 nan 0.000 0.451 310 Q N 0.141 119.923 119.800 -0.031 0.000 2.444 310 Q HA 0.049 5.080 4.340 1.152 0.000 0.206 310 Q C -0.197 175.816 176.000 0.022 0.000 0.948 310 Q CA -0.079 55.725 55.803 0.002 0.000 0.946 310 Q CB 0.192 28.934 28.738 0.006 0.000 1.027 310 Q HN -0.032 nan 8.270 nan 0.000 0.513 311 L N 1.645 122.880 121.223 0.020 0.000 2.416 311 L HA 0.035 5.066 4.340 1.152 0.000 0.243 311 L C 1.297 178.207 176.870 0.068 0.000 1.373 311 L CA 0.877 55.747 54.840 0.050 0.000 1.227 311 L CB -0.546 41.535 42.059 0.038 0.000 1.428 311 L HN 0.088 nan 8.230 nan 0.000 0.425 312 K N 0.521 120.971 120.400 0.083 0.000 2.002 312 K HA -0.233 4.778 4.320 1.152 0.000 0.209 312 K C 1.683 178.353 176.600 0.118 0.000 1.048 312 K CA 1.522 57.862 56.287 0.089 0.000 0.930 312 K CB -0.066 32.491 32.500 0.095 0.000 0.714 312 K HN 0.375 nan 8.250 nan 0.000 0.438 313 Y N 1.141 121.467 120.300 0.043 0.000 2.224 313 Y HA -0.221 5.010 4.550 1.136 0.000 0.289 313 Y C 1.949 177.887 175.900 0.064 0.000 1.146 313 Y CA 1.137 59.268 58.100 0.052 0.000 1.182 313 Y CB -0.042 38.452 38.460 0.056 0.000 0.983 313 Y HN -0.143 nan 8.280 nan 0.000 0.524 314 V N -0.565 119.445 119.914 0.159 0.000 2.407 314 V HA -0.283 4.528 4.120 1.152 0.000 0.248 314 V C 2.551 178.659 176.094 0.023 0.000 1.055 314 V CA 1.876 64.240 62.300 0.106 0.000 1.049 314 V CB -1.482 30.413 31.823 0.121 0.000 0.662 314 V HN 0.597 nan 8.190 nan 0.000 0.455 315 G N -0.608 108.198 108.800 0.010 0.000 2.418 315 G HA2 -0.258 4.393 3.960 1.152 0.000 0.217 315 G HA3 -0.258 4.393 3.960 1.152 0.000 0.217 315 G C 1.615 176.457 174.900 -0.096 0.000 1.158 315 G CA 1.047 46.139 45.100 -0.012 0.000 0.771 315 G HN 0.439 nan 8.290 nan 0.000 0.545 316 M N 0.037 119.542 119.600 -0.157 0.000 2.175 316 M HA -0.032 5.139 4.480 1.152 0.000 0.264 316 M C 2.645 178.748 176.300 -0.328 0.000 1.063 316 M CA 0.741 55.892 55.300 -0.248 0.000 1.119 316 M CB -0.261 32.166 32.600 -0.288 0.000 1.377 316 M HN 0.095 nan 8.290 nan 0.000 0.415 317 V N 0.866 120.601 119.914 -0.298 0.000 2.343 317 V HA -0.250 4.562 4.120 1.152 0.000 0.247 317 V C 2.262 178.366 176.094 0.016 0.000 1.051 317 V CA 1.607 63.844 62.300 -0.104 0.000 1.036 317 V CB -0.574 31.288 31.823 0.065 0.000 0.654 317 V HN 0.458 nan 8.190 nan 0.000 0.451 318 L N -0.166 121.054 121.223 -0.004 0.000 2.056 318 L HA -0.132 4.899 4.340 1.152 0.000 0.207 318 L C 2.471 179.316 176.870 -0.042 0.000 1.078 318 L CA 1.367 56.237 54.840 0.051 0.000 0.749 318 L CB -0.748 41.357 42.059 0.075 0.000 0.901 318 L HN 0.345 nan 8.230 nan 0.000 0.433 319 N N 0.001 118.553 118.700 -0.247 0.000 2.149 319 N HA -0.228 5.203 4.740 1.152 0.000 0.188 319 N C 1.837 176.927 175.510 -0.699 0.000 1.019 319 N CA 1.273 53.979 53.050 -0.573 0.000 0.857 319 N CB -0.106 37.630 38.487 -1.251 0.000 0.997 319 N HN 0.286 nan 8.380 nan 0.000 0.426 320 E N 0.885 120.760 120.200 -0.541 0.000 2.106 320 E HA 0.051 5.092 4.350 1.152 0.000 0.192 320 E C 1.757 178.272 176.600 -0.142 0.000 0.984 320 E CA 1.082 57.273 56.400 -0.349 0.000 0.806 320 E CB -0.308 29.065 29.700 -0.545 0.000 0.750 320 E HN 0.289 nan 8.360 nan 0.000 0.458 321 A N 0.475 123.349 122.820 0.090 0.000 1.902 321 A HA -0.126 4.885 4.320 1.152 0.000 0.217 321 A C 2.265 179.940 177.584 0.151 0.000 1.181 321 A CA 1.344 53.543 52.037 0.270 0.000 0.623 321 A CB -0.710 18.547 19.000 0.429 0.000 0.818 321 A HN 0.353 nan 8.150 nan 0.000 0.443 322 L N -1.334 119.943 121.223 0.090 0.000 2.201 322 L HA -0.114 4.917 4.340 1.152 0.000 0.212 322 L C 2.755 179.686 176.870 0.102 0.000 1.105 322 L CA 1.202 56.089 54.840 0.078 0.000 0.775 322 L CB -0.358 41.739 42.059 0.062 0.000 0.913 322 L HN 0.464 nan 8.230 nan 0.000 0.440 323 R N 0.411 120.922 120.500 0.019 0.000 2.057 323 R HA -0.123 4.908 4.340 1.152 0.000 0.229 323 R C 2.333 178.544 176.300 -0.147 0.000 1.136 323 R CA 1.240 57.242 56.100 -0.164 0.000 0.952 323 R CB -0.124 29.931 30.300 -0.409 0.000 0.848 323 R HN 0.252 nan 8.270 nan 0.000 0.430 324 L N -1.145 119.921 121.223 -0.261 0.000 2.005 324 L HA -0.115 4.916 4.340 1.152 0.000 0.207 324 L C 0.520 176.915 176.870 -0.792 0.000 1.072 324 L CA 1.165 55.707 54.840 -0.497 0.000 0.744 324 L CB -0.111 41.706 42.059 -0.403 0.000 0.895 324 L HN 0.267 nan 8.230 nan 0.000 0.433 325 W N 0.351 121.567 121.300 -0.140 0.000 2.291 325 W HA 0.280 5.628 4.660 1.147 0.000 0.288 325 W C -2.171 174.196 176.519 -0.252 0.000 0.976 325 W CA -1.913 55.227 57.345 -0.342 0.000 1.744 325 W CB 0.567 29.459 29.460 -0.946 0.000 1.815 325 W HN -0.160 nan 8.180 nan 0.000 0.396 326 P HA -0.027 nan 4.420 nan 0.000 0.263 326 P C 0.994 178.327 177.300 0.053 0.000 1.195 326 P CA 0.728 63.837 63.100 0.015 0.000 0.762 326 P CB 1.352 33.031 31.700 -0.034 0.000 0.799 327 T N -0.042 114.556 114.554 0.073 0.000 3.085 327 T HA 0.141 5.182 4.350 1.152 0.000 0.263 327 T C 0.972 175.732 174.700 0.100 0.000 1.127 327 T CA 0.213 62.396 62.100 0.138 0.000 1.103 327 T CB -0.045 68.937 68.868 0.189 0.000 0.921 327 T HN 0.471 nan 8.240 nan 0.000 0.510 328 A N 3.262 126.121 122.820 0.065 0.000 2.412 328 A HA 0.585 5.596 4.320 1.152 0.000 0.334 328 A C -1.352 176.279 177.584 0.079 0.000 1.419 328 A CA -1.671 50.420 52.037 0.089 0.000 0.930 328 A CB 0.977 20.042 19.000 0.109 0.000 1.149 328 A HN 0.210 nan 8.150 nan 0.000 0.515 329 P HA 0.193 nan 4.420 nan 0.000 0.245 329 P C 0.228 177.543 177.300 0.026 0.000 1.206 329 P CA 0.926 64.056 63.100 0.049 0.000 0.781 329 P CB 0.447 32.194 31.700 0.078 0.000 0.994 330 A N 0.023 122.878 122.820 0.058 0.000 2.547 330 A HA 0.648 5.660 4.320 1.152 0.000 0.297 330 A C -1.116 176.529 177.584 0.102 0.000 1.056 330 A CA -0.649 51.395 52.037 0.011 0.000 0.688 330 A CB 0.836 19.836 19.000 0.001 0.000 1.282 330 A HN 0.077 nan 8.150 nan 0.000 0.400 331 F N 0.044 119.961 119.950 -0.056 0.000 2.611 331 F HA 0.904 6.121 4.527 1.151 0.000 0.324 331 F C 0.032 175.773 175.800 -0.099 0.000 1.061 331 F CA -1.086 56.870 58.000 -0.072 0.000 0.954 331 F CB 1.695 40.659 39.000 -0.060 0.000 1.301 331 F HN 0.508 nan 8.300 nan 0.000 0.482 332 S N 1.635 117.383 115.700 0.080 0.000 2.503 332 S HA 0.854 6.015 4.470 1.152 0.000 0.301 332 S C -1.201 173.442 174.600 0.072 0.000 1.087 332 S CA -0.549 57.630 58.200 -0.033 0.000 1.042 332 S CB 0.857 64.018 63.200 -0.065 0.000 1.043 332 S HN 0.699 nan 8.310 nan 0.000 0.489 333 L N 3.793 125.038 121.223 0.037 0.000 2.333 333 L HA 0.686 5.717 4.340 1.152 0.000 0.263 333 L C -1.381 175.615 176.870 0.209 0.000 1.014 333 L CA -1.167 53.748 54.840 0.126 0.000 0.820 333 L CB 2.005 44.083 42.059 0.033 0.000 1.352 333 L HN 0.812 nan 8.230 nan 0.000 0.421 334 Y N 0.066 120.462 120.300 0.160 0.000 2.477 334 Y HA 0.826 6.067 4.550 1.152 0.000 0.347 334 Y C -0.384 175.639 175.900 0.205 0.000 0.981 334 Y CA -1.672 56.521 58.100 0.155 0.000 1.033 334 Y CB 1.284 39.810 38.460 0.110 0.000 1.245 334 Y HN 0.570 nan 8.280 nan 0.000 0.455 335 A N 4.569 127.458 122.820 0.115 0.000 2.444 335 A HA 0.237 5.249 4.320 1.152 0.000 0.273 335 A C 0.833 178.261 177.584 -0.260 0.000 1.136 335 A CA -0.431 51.496 52.037 -0.183 0.000 0.799 335 A CB 0.087 19.074 19.000 -0.022 0.000 1.081 335 A HN 0.999 nan 8.150 nan 0.000 0.509 336 K N 0.894 121.014 120.400 -0.467 0.000 2.057 336 K HA -0.060 4.951 4.320 1.152 0.000 0.206 336 K C 0.230 176.724 176.600 -0.176 0.000 1.050 336 K CA 1.169 57.267 56.287 -0.316 0.000 0.935 336 K CB 0.083 32.387 32.500 -0.328 0.000 0.715 336 K HN 0.765 nan 8.250 nan 0.000 0.439 337 E N 0.408 120.480 120.200 -0.214 0.000 2.429 337 E HA 0.151 5.192 4.350 1.152 0.000 0.276 337 E C -1.385 175.132 176.600 -0.139 0.000 0.953 337 E CA -0.706 55.611 56.400 -0.139 0.000 0.787 337 E CB 1.338 30.961 29.700 -0.128 0.000 1.307 337 E HN -0.025 nan 8.360 nan 0.000 0.458 338 D N 0.970 121.321 120.400 -0.082 0.000 2.506 338 D HA 0.212 5.543 4.640 1.152 0.000 0.234 338 D C 0.216 176.475 176.300 -0.070 0.000 1.143 338 D CA 0.994 54.960 54.000 -0.056 0.000 0.871 338 D CB 0.667 41.448 40.800 -0.032 0.000 1.190 338 D HN 0.287 nan 8.370 nan 0.000 0.459 339 T N -0.388 114.141 114.554 -0.041 0.000 2.693 339 T HA 0.480 5.521 4.350 1.152 0.000 0.304 339 T C -1.860 172.859 174.700 0.033 0.000 1.471 339 T CA -0.645 61.438 62.100 -0.029 0.000 0.993 339 T CB 0.911 69.723 68.868 -0.093 0.000 1.554 339 T HN 0.016 nan 8.240 nan 0.000 0.496 340 V N 2.463 122.409 119.914 0.053 0.000 2.577 340 V HA 0.618 5.430 4.120 1.152 0.000 0.303 340 V C -0.698 175.466 176.094 0.117 0.000 1.042 340 V CA -0.806 61.541 62.300 0.078 0.000 0.872 340 V CB 1.517 33.362 31.823 0.037 0.000 0.998 340 V HN 0.823 nan 8.190 nan 0.000 0.423 341 L N 4.904 126.227 121.223 0.167 0.000 2.281 341 L HA 0.730 5.761 4.340 1.152 0.000 0.285 341 L C 1.115 178.095 176.870 0.183 0.000 1.074 341 L CA 1.589 56.540 54.840 0.185 0.000 0.817 341 L CB 0.678 42.846 42.059 0.181 0.000 1.168 341 L HN 0.977 nan 8.230 nan 0.000 0.434 342 G N 3.103 111.978 108.800 0.126 0.000 2.184 342 G HA2 -0.201 4.450 3.960 1.152 0.000 0.264 342 G HA3 -0.201 4.450 3.960 1.152 0.000 0.264 342 G C 1.055 175.980 174.900 0.041 0.000 0.975 342 G CA 0.420 45.582 45.100 0.103 0.000 0.642 342 G HN 1.957 nan 8.290 nan 0.000 0.536 343 G N -0.880 107.938 108.800 0.030 0.000 2.168 343 G HA2 -0.241 4.410 3.960 1.152 0.000 0.257 343 G HA3 -0.241 4.410 3.960 1.152 0.000 0.257 343 G C 0.558 175.415 174.900 -0.071 0.000 0.997 343 G CA 1.601 46.695 45.100 -0.010 0.000 0.708 343 G HN 1.000 nan 8.290 nan 0.000 0.520 344 E N -2.260 117.860 120.200 -0.134 0.000 2.550 344 E HA 0.228 5.269 4.350 1.152 0.000 0.206 344 E C -0.417 175.896 176.600 -0.478 0.000 0.845 344 E CA -0.040 56.136 56.400 -0.373 0.000 1.461 344 E CB 0.737 30.051 29.700 -0.643 0.000 1.452 344 E HN 0.484 nan 8.360 nan 0.000 0.780 345 Y N 2.358 122.669 120.300 0.018 0.000 2.338 345 Y HA 0.342 5.583 4.550 1.152 0.000 0.328 345 Y C -2.435 173.480 175.900 0.025 0.000 0.965 345 Y CA -2.993 55.118 58.100 0.019 0.000 1.208 345 Y CB 1.209 39.678 38.460 0.015 0.000 1.132 345 Y HN -0.101 nan 8.280 nan 0.000 0.469 346 P HA 0.194 nan 4.420 nan 0.000 0.280 346 P C -1.041 176.316 177.300 0.094 0.000 1.244 346 P CA -0.192 62.962 63.100 0.090 0.000 0.784 346 P CB 1.784 33.512 31.700 0.048 0.000 0.913 347 L N 2.965 124.238 121.223 0.084 0.000 2.365 347 L HA 0.422 5.454 4.340 1.152 0.000 0.273 347 L C 0.727 177.621 176.870 0.041 0.000 1.000 347 L CA -0.649 54.238 54.840 0.077 0.000 0.819 347 L CB 1.210 43.346 42.059 0.127 0.000 1.284 347 L HN 0.401 nan 8.230 nan 0.000 0.418 348 E N 1.269 121.489 120.200 0.034 0.000 2.280 348 E HA 0.269 5.311 4.350 1.152 0.000 0.264 348 E C -0.521 176.088 176.600 0.016 0.000 1.064 348 E CA -0.874 55.535 56.400 0.016 0.000 0.900 348 E CB 1.373 31.082 29.700 0.014 0.000 1.123 348 E HN 0.316 nan 8.360 nan 0.000 0.418 349 K N 0.271 120.671 120.400 -0.000 0.000 2.489 349 K HA 0.030 5.041 4.320 1.152 0.000 0.278 349 K C 0.737 177.365 176.600 0.047 0.000 1.000 349 K CA 1.173 57.464 56.287 0.006 0.000 1.012 349 K CB 0.039 32.531 32.500 -0.014 0.000 0.903 349 K HN 0.691 nan 8.250 nan 0.000 0.485 350 G N 2.981 111.853 108.800 0.119 0.000 2.284 350 G HA2 -0.226 4.425 3.960 1.152 0.000 0.230 350 G HA3 -0.226 4.425 3.960 1.152 0.000 0.230 350 G C -0.415 174.562 174.900 0.128 0.000 1.021 350 G CA 0.143 45.319 45.100 0.128 0.000 0.619 350 G HN 0.728 nan 8.290 nan 0.000 0.510 351 D N 1.618 122.080 120.400 0.103 0.000 2.458 351 D HA 0.405 5.736 4.640 1.152 0.000 0.243 351 D C 0.576 176.941 176.300 0.109 0.000 1.146 351 D CA 0.396 54.444 54.000 0.081 0.000 0.877 351 D CB 1.055 41.894 40.800 0.065 0.000 1.176 351 D HN 0.620 nan 8.370 nan 0.000 0.461 352 E N 2.139 122.368 120.200 0.048 0.000 2.242 352 E HA 0.480 5.521 4.350 1.152 0.000 0.275 352 E C -0.962 175.587 176.600 -0.084 0.000 1.002 352 E CA -0.603 55.810 56.400 0.022 0.000 0.841 352 E CB 0.788 30.477 29.700 -0.019 0.000 1.109 352 E HN 0.328 nan 8.360 nan 0.000 0.394 353 L N 3.150 124.297 121.223 -0.126 0.000 2.388 353 L HA 0.504 5.535 4.340 1.152 0.000 0.264 353 L C -0.484 176.186 176.870 -0.332 0.000 0.998 353 L CA -1.030 53.649 54.840 -0.268 0.000 0.817 353 L CB 2.085 43.971 42.059 -0.290 0.000 1.338 353 L HN 0.521 nan 8.230 nan 0.000 0.414 354 M N 2.519 121.835 119.600 -0.473 0.000 2.253 354 M HA 0.397 5.569 4.480 1.152 0.000 0.314 354 M C -0.933 175.117 176.300 -0.417 0.000 1.019 354 M CA -0.613 54.416 55.300 -0.451 0.000 0.932 354 M CB 2.102 34.340 32.600 -0.604 0.000 1.606 354 M HN 0.179 nan 8.290 nan 0.000 0.430 355 V N 4.890 124.482 119.914 -0.538 0.000 2.406 355 V HA 0.233 5.044 4.120 1.152 0.000 0.272 355 V C -0.113 175.769 176.094 -0.352 0.000 1.043 355 V CA -0.680 61.284 62.300 -0.560 0.000 0.915 355 V CB 1.409 32.601 31.823 -1.051 0.000 0.988 355 V HN 0.598 nan 8.190 nan 0.000 0.466 356 L N 6.548 127.659 121.223 -0.186 0.000 2.302 356 L HA 0.395 5.427 4.340 1.152 0.000 0.285 356 L C 0.945 177.717 176.870 -0.162 0.000 1.090 356 L CA 0.664 55.441 54.840 -0.107 0.000 0.866 356 L CB 0.375 42.416 42.059 -0.032 0.000 1.244 356 L HN 0.574 nan 8.230 nan 0.000 0.435 357 I N 5.090 125.542 120.570 -0.196 0.000 2.315 357 I HA -0.107 4.754 4.170 1.152 0.000 0.248 357 I C -0.582 175.272 176.117 -0.439 0.000 1.117 357 I CA 0.760 61.868 61.300 -0.320 0.000 1.404 357 I CB -0.999 36.838 38.000 -0.272 0.000 1.071 357 I HN 0.523 nan 8.210 nan 0.000 0.419 358 P HA -0.182 nan 4.420 nan 0.000 0.218 358 P C 1.510 178.691 177.300 -0.199 0.000 1.149 358 P CA 1.249 64.192 63.100 -0.261 0.000 0.817 358 P CB 0.079 31.652 31.700 -0.211 0.000 0.785 359 Q N -0.586 119.133 119.800 -0.134 0.000 2.123 359 Q HA -0.034 4.997 4.340 1.152 0.000 0.196 359 Q C 1.934 177.924 176.000 -0.018 0.000 0.958 359 Q CA 0.795 56.559 55.803 -0.065 0.000 0.841 359 Q CB -1.349 27.368 28.738 -0.035 0.000 0.915 359 Q HN 0.067 nan 8.270 nan 0.000 0.455 360 L N 0.200 121.401 121.223 -0.037 0.000 2.043 360 L HA -0.216 4.815 4.340 1.152 0.000 0.212 360 L C 1.585 178.600 176.870 0.241 0.000 1.075 360 L CA 2.108 56.986 54.840 0.064 0.000 0.752 360 L CB -0.649 41.414 42.059 0.006 0.000 0.891 360 L HN 0.431 nan 8.230 nan 0.000 0.432 361 H N -1.246 117.848 119.070 0.040 0.000 2.563 361 H HA 0.077 5.324 4.556 1.152 0.000 0.272 361 H C 0.996 176.166 175.328 -0.264 0.000 1.005 361 H CA 0.118 56.117 56.048 -0.082 0.000 1.171 361 H CB 0.179 29.828 29.762 -0.187 0.000 1.351 361 H HN 0.347 nan 8.280 nan 0.000 0.602 362 R N 0.676 121.188 120.500 0.021 0.000 2.613 362 R HA 0.014 5.045 4.340 1.152 0.000 0.361 362 R C -0.413 175.961 176.300 0.123 0.000 1.072 362 R CA -0.210 55.883 56.100 -0.010 0.000 1.089 362 R CB 0.589 30.848 30.300 -0.069 0.000 1.343 362 R HN 0.123 nan 8.270 nan 0.000 0.571 363 D N 1.710 122.271 120.400 0.268 0.000 2.349 363 D HA -0.013 5.318 4.640 1.152 0.000 0.266 363 D C 0.518 176.962 176.300 0.240 0.000 1.293 363 D CA 0.452 54.591 54.000 0.232 0.000 0.926 363 D CB 0.869 41.809 40.800 0.233 0.000 1.090 363 D HN 0.057 nan 8.370 nan 0.000 0.502 364 K N 1.284 121.767 120.400 0.139 0.000 2.283 364 K HA -0.100 4.911 4.320 1.152 0.000 0.202 364 K C 1.895 178.535 176.600 0.066 0.000 1.048 364 K CA 1.185 57.538 56.287 0.109 0.000 0.948 364 K CB 0.054 32.594 32.500 0.067 0.000 0.742 364 K HN 0.491 nan 8.250 nan 0.000 0.458 365 T N -0.793 113.786 114.554 0.042 0.000 3.035 365 T HA -0.021 5.020 4.350 1.152 0.000 0.268 365 T C 1.683 176.355 174.700 -0.046 0.000 1.109 365 T CA 0.578 62.679 62.100 0.003 0.000 1.119 365 T CB 0.028 68.900 68.868 0.006 0.000 0.900 365 T HN -0.059 nan 8.240 nan 0.000 0.503 366 I N -1.107 119.418 120.570 -0.075 0.000 2.899 366 I HA 0.280 5.142 4.170 1.152 0.000 0.257 366 I C 1.651 177.536 176.117 -0.386 0.000 1.115 366 I CA 0.271 61.407 61.300 -0.274 0.000 1.451 366 I CB -0.862 36.918 38.000 -0.367 0.000 1.251 366 I HN 0.325 nan 8.210 nan 0.000 0.456 367 W N 1.606 122.879 121.300 -0.046 0.000 3.003 367 W HA 0.396 5.748 4.660 1.154 0.000 0.257 367 W C 1.264 177.737 176.519 -0.077 0.000 1.308 367 W CA 0.962 58.259 57.345 -0.081 0.000 1.529 367 W CB 0.112 29.526 29.460 -0.077 0.000 1.115 367 W HN 0.263 nan 8.180 nan 0.000 0.659 368 G N 0.648 109.511 108.800 0.104 0.000 2.592 368 G HA2 -0.269 4.383 3.960 1.152 0.000 0.684 368 G HA3 -0.269 4.383 3.960 1.152 0.000 0.684 368 G C -0.309 174.628 174.900 0.063 0.000 1.291 368 G CA -0.213 44.920 45.100 0.056 0.000 0.891 368 G HN 0.010 nan 8.290 nan 0.000 0.544 369 D N 0.000 120.422 120.400 0.037 0.000 2.277 369 D HA 0.085 5.416 4.640 1.152 0.000 0.208 369 D C 1.570 177.886 176.300 0.027 0.000 0.962 369 D CA 1.396 55.415 54.000 0.032 0.000 0.865 369 D CB 0.088 40.901 40.800 0.021 0.000 0.939 369 D HN 0.551 nan 8.370 nan 0.000 0.510 370 D N 0.311 120.725 120.400 0.023 0.000 3.038 370 D HA -0.063 5.268 4.640 1.152 0.000 0.243 370 D C 1.566 177.861 176.300 -0.009 0.000 1.245 370 D CA -0.069 53.937 54.000 0.010 0.000 0.871 370 D CB -0.319 40.485 40.800 0.007 0.000 1.089 370 D HN 0.154 nan 8.370 nan 0.000 0.464 371 V N -2.823 117.084 119.914 -0.011 0.000 2.913 371 V HA -0.098 4.714 4.120 1.152 0.000 0.260 371 V C 1.725 177.757 176.094 -0.103 0.000 1.098 371 V CA 1.110 63.368 62.300 -0.069 0.000 1.121 371 V CB -0.696 31.090 31.823 -0.060 0.000 0.714 371 V HN 0.053 nan 8.190 nan 0.000 0.487 372 E N 0.299 120.470 120.200 -0.048 0.000 2.479 372 E HA 0.147 5.189 4.350 1.152 0.000 0.193 372 E C 0.743 177.351 176.600 0.012 0.000 1.049 372 E CA -0.024 56.360 56.400 -0.026 0.000 0.870 372 E CB 0.010 29.718 29.700 0.014 0.000 0.944 372 E HN 0.734 nan 8.360 nan 0.000 0.492 373 E N -0.397 119.799 120.200 -0.005 0.000 2.313 373 E HA 0.139 5.180 4.350 1.152 0.000 0.276 373 E C -1.224 175.376 176.600 -0.000 0.000 1.031 373 E CA -0.367 56.049 56.400 0.026 0.000 0.857 373 E CB 0.332 30.038 29.700 0.010 0.000 1.040 373 E HN 0.038 nan 8.360 nan 0.000 0.408 374 F N 5.077 124.960 119.950 -0.112 0.000 2.368 374 F HA 0.333 5.550 4.527 1.150 0.000 0.362 374 F C -0.217 175.517 175.800 -0.110 0.000 1.137 374 F CA -0.243 57.624 58.000 -0.222 0.000 1.161 374 F CB 0.221 39.071 39.000 -0.249 0.000 1.265 374 F HN 0.201 nan 8.300 nan 0.000 0.530 375 R N 7.528 127.706 120.500 -0.537 0.000 2.487 375 R HA 0.223 5.254 4.340 1.152 0.000 0.288 375 R C -2.226 173.813 176.300 -0.435 0.000 1.394 375 R CA -1.548 54.326 56.100 -0.376 0.000 1.155 375 R CB 1.433 31.629 30.300 -0.175 0.000 1.156 375 R HN 0.347 nan 8.270 nan 0.000 0.553 376 P HA -0.128 nan 4.420 nan 0.000 0.219 376 P C 0.387 177.595 177.300 -0.154 0.000 1.146 376 P CA 1.099 63.967 63.100 -0.388 0.000 0.808 376 P CB 0.486 31.832 31.700 -0.590 0.000 0.779 377 E N -0.821 119.329 120.200 -0.082 0.000 2.338 377 E HA -0.113 4.928 4.350 1.152 0.000 0.197 377 E C 1.856 178.403 176.600 -0.087 0.000 1.007 377 E CA 0.539 56.927 56.400 -0.019 0.000 0.849 377 E CB -0.582 29.132 29.700 0.022 0.000 0.774 377 E HN 0.231 nan 8.360 nan 0.000 0.506 378 R N -0.488 119.913 120.500 -0.164 0.000 2.154 378 R HA -0.148 4.883 4.340 1.152 0.000 0.248 378 R C 0.828 176.803 176.300 -0.542 0.000 1.155 378 R CA 1.178 57.084 56.100 -0.324 0.000 0.979 378 R CB -0.260 29.779 30.300 -0.434 0.000 0.869 378 R HN 0.212 nan 8.270 nan 0.000 0.452 379 F N -0.031 119.835 119.950 -0.140 0.000 2.660 379 F HA 0.132 5.351 4.527 1.153 0.000 0.302 379 F C 1.839 177.585 175.800 -0.090 0.000 1.103 379 F CA -0.158 57.758 58.000 -0.141 0.000 1.340 379 F CB 0.164 39.036 39.000 -0.213 0.000 1.048 379 F HN 0.004 nan 8.300 nan 0.000 0.551 380 E N 0.643 120.849 120.200 0.009 0.000 2.204 380 E HA -0.203 4.838 4.350 1.152 0.000 0.195 380 E C 0.468 177.081 176.600 0.021 0.000 0.990 380 E CA 0.682 57.100 56.400 0.031 0.000 0.821 380 E CB 0.128 29.841 29.700 0.021 0.000 0.750 380 E HN 0.122 nan 8.360 nan 0.000 0.477 381 N N -0.391 118.301 118.700 -0.014 0.000 2.576 381 N HA 0.148 5.579 4.740 1.152 0.000 0.269 381 N C -2.443 173.059 175.510 -0.015 0.000 1.058 381 N CA -1.977 51.068 53.050 -0.008 0.000 0.860 381 N CB 1.585 40.057 38.487 -0.024 0.000 1.249 381 N HN -0.183 nan 8.380 nan 0.000 0.525 382 P HA 0.025 nan 4.420 nan 0.000 0.231 382 P C 0.959 178.278 177.300 0.031 0.000 1.168 382 P CA 0.568 63.705 63.100 0.063 0.000 0.779 382 P CB 0.300 32.081 31.700 0.136 0.000 0.844 383 S N -0.730 114.977 115.700 0.013 0.000 2.522 383 S HA 0.093 5.254 4.470 1.152 0.000 0.227 383 S C 1.840 176.421 174.600 -0.031 0.000 0.986 383 S CA 0.613 58.814 58.200 0.001 0.000 0.929 383 S CB -0.924 62.279 63.200 0.005 0.000 0.769 383 S HN 0.092 nan 8.310 nan 0.000 0.529 384 A N 0.723 123.509 122.820 -0.057 0.000 2.218 384 A HA 0.453 5.464 4.320 1.152 0.000 0.209 384 A C 0.727 178.222 177.584 -0.149 0.000 1.168 384 A CA -0.145 51.836 52.037 -0.094 0.000 0.804 384 A CB -0.404 18.534 19.000 -0.103 0.000 0.834 384 A HN 0.569 nan 8.150 nan 0.000 0.482 385 I N 1.698 122.177 120.570 -0.151 0.000 2.371 385 I HA 0.206 5.068 4.170 1.152 0.000 0.290 385 I C -2.159 173.868 176.117 -0.150 0.000 1.028 385 I CA -2.040 59.121 61.300 -0.231 0.000 1.345 385 I CB 1.222 39.114 38.000 -0.181 0.000 1.407 385 I HN 0.054 nan 8.210 nan 0.000 0.501 386 P HA -0.002 nan 4.420 nan 0.000 0.267 386 P C -1.207 176.062 177.300 -0.052 0.000 1.200 386 P CA -0.395 62.636 63.100 -0.115 0.000 0.772 386 P CB 0.298 31.912 31.700 -0.143 0.000 0.855 387 Q N 1.232 121.004 119.800 -0.047 0.000 2.352 387 Q HA 0.161 5.192 4.340 1.152 0.000 0.260 387 Q C -0.332 175.661 176.000 -0.011 0.000 0.976 387 Q CA -0.290 55.452 55.803 -0.102 0.000 0.881 387 Q CB 0.023 28.620 28.738 -0.235 0.000 1.235 387 Q HN 0.535 nan 8.270 nan 0.000 0.419 388 H N 0.067 119.213 119.070 0.126 0.000 3.257 388 H HA -0.223 5.025 4.556 1.152 0.000 0.222 388 H C 0.584 176.023 175.328 0.186 0.000 1.143 388 H CA 0.482 56.618 56.048 0.146 0.000 1.152 388 H CB -1.339 28.486 29.762 0.104 0.000 1.188 388 H HN 0.773 nan 8.280 nan 0.000 0.315 389 A N 0.039 123.027 122.820 0.280 0.000 2.081 389 A HA 0.221 5.232 4.320 1.152 0.000 0.214 389 A C 0.421 178.384 177.584 0.632 0.000 1.158 389 A CA 0.598 52.828 52.037 0.323 0.000 0.724 389 A CB 0.347 19.368 19.000 0.035 0.000 0.826 389 A HN 0.236 nan 8.150 nan 0.000 0.463 390 F N 0.922 121.114 119.950 0.404 0.000 2.430 390 F HA 0.485 5.702 4.527 1.150 0.000 0.362 390 F C -0.071 175.975 175.800 0.409 0.000 1.103 390 F CA -1.258 57.002 58.000 0.435 0.000 1.045 390 F CB 1.121 40.359 39.000 0.396 0.000 1.276 390 F HN -0.093 nan 8.300 nan 0.000 0.444 391 K N 7.267 127.810 120.400 0.237 0.000 3.237 391 K HA 0.202 5.213 4.320 1.152 0.000 0.197 391 K C -1.977 174.584 176.600 -0.065 0.000 1.133 391 K CA -1.234 55.111 56.287 0.095 0.000 0.944 391 K CB 0.778 33.439 32.500 0.268 0.000 0.952 391 K HN 0.321 nan 8.250 nan 0.000 0.515 392 P HA -0.132 nan 4.420 nan 0.000 0.220 392 P C 0.396 177.384 177.300 -0.521 0.000 1.148 392 P CA 1.061 63.875 63.100 -0.477 0.000 0.803 392 P CB 0.082 31.322 31.700 -0.766 0.000 0.782 393 F N -0.040 119.857 119.950 -0.088 0.000 2.668 393 F HA 0.466 5.683 4.527 1.149 0.000 0.297 393 F C 1.761 177.482 175.800 -0.133 0.000 1.124 393 F CA 0.399 58.361 58.000 -0.063 0.000 1.353 393 F CB -0.352 38.626 39.000 -0.037 0.000 0.992 393 F HN 0.068 nan 8.300 nan 0.000 0.524 394 G N 1.314 110.026 108.800 -0.145 0.000 2.632 394 G HA2 -0.261 4.390 3.960 1.152 0.000 0.224 394 G HA3 -0.261 4.390 3.960 1.152 0.000 0.224 394 G C -1.027 173.640 174.900 -0.389 0.000 1.341 394 G CA -0.547 44.184 45.100 -0.614 0.000 0.880 394 G HN 0.471 nan 8.290 nan 0.000 0.566 395 N N -0.209 118.219 118.700 -0.453 0.000 2.225 395 N HA 0.661 6.093 4.740 1.152 0.000 0.298 395 N C 1.020 176.501 175.510 -0.048 0.000 1.076 395 N CA 1.552 54.523 53.050 -0.132 0.000 0.792 395 N CB 1.502 39.955 38.487 -0.056 0.000 1.498 395 N HN 2.267 nan 8.380 nan 0.000 0.474 396 G N 2.306 111.136 108.800 0.051 0.000 2.698 396 G HA2 -0.438 4.213 3.960 1.152 0.000 0.337 396 G HA3 -0.438 4.213 3.960 1.152 0.000 0.337 396 G C 0.688 175.633 174.900 0.075 0.000 1.286 396 G CA 1.252 46.396 45.100 0.074 0.000 1.000 396 G HN 0.827 nan 8.290 nan 0.000 0.547 397 Q N -0.277 119.559 119.800 0.061 0.000 2.389 397 Q HA 0.194 5.225 4.340 1.152 0.000 0.204 397 Q C 1.944 178.025 176.000 0.134 0.000 0.944 397 Q CA 0.962 56.835 55.803 0.118 0.000 0.908 397 Q CB 0.151 28.936 28.738 0.079 0.000 1.002 397 Q HN 0.429 nan 8.270 nan 0.000 0.493 398 R N 0.877 121.370 120.500 -0.012 0.000 2.388 398 R HA 0.391 5.423 4.340 1.152 0.000 0.247 398 R C 0.280 176.575 176.300 -0.008 0.000 0.931 398 R CA 0.327 56.407 56.100 -0.034 0.000 1.082 398 R CB -0.184 29.999 30.300 -0.196 0.000 1.135 398 R HN 0.316 nan 8.270 nan 0.000 0.525 399 A N 0.603 123.437 122.820 0.023 0.000 2.387 399 A HA 0.052 5.063 4.320 1.152 0.000 0.251 399 A C 0.341 177.968 177.584 0.072 0.000 1.113 399 A CA -0.290 51.755 52.037 0.013 0.000 0.794 399 A CB 0.250 19.279 19.000 0.049 0.000 1.069 399 A HN 0.456 nan 8.150 nan 0.000 0.506 400 C N 1.219 120.569 119.300 0.083 0.000 2.629 400 C HA 0.309 5.460 4.460 1.152 0.000 0.410 400 C C 1.670 176.627 174.990 -0.056 0.000 1.339 400 C CA -0.048 59.010 59.018 0.067 0.000 1.810 400 C CB -1.578 26.269 27.740 0.177 0.000 2.549 400 C HN 0.767 nan 8.230 nan 0.000 0.589 401 I N 4.400 124.890 120.570 -0.133 0.000 2.761 401 I HA 0.113 4.974 4.170 1.152 0.000 0.261 401 I C 2.044 177.819 176.117 -0.570 0.000 1.198 401 I CA 1.440 62.551 61.300 -0.315 0.000 1.482 401 I CB -0.098 37.684 38.000 -0.364 0.000 1.100 401 I HN 0.945 nan 8.210 nan 0.000 0.445 402 G N 0.155 108.653 108.800 -0.504 0.000 3.026 402 G HA2 -0.166 4.485 3.960 1.152 0.000 0.208 402 G HA3 -0.166 4.485 3.960 1.152 0.000 0.208 402 G C 1.308 176.150 174.900 -0.097 0.000 1.169 402 G CA 0.071 44.960 45.100 -0.353 0.000 0.788 402 G HN 0.494 nan 8.290 nan 0.000 0.533 403 Q N -0.359 119.287 119.800 -0.256 0.000 2.084 403 Q HA -0.181 4.851 4.340 1.152 0.000 0.202 403 Q C 2.380 178.240 176.000 -0.233 0.000 0.978 403 Q CA 1.443 56.907 55.803 -0.564 0.000 0.844 403 Q CB -0.042 28.122 28.738 -0.956 0.000 0.898 403 Q HN 0.363 nan 8.270 nan 0.000 0.426 404 Q N -0.168 119.618 119.800 -0.024 0.000 2.079 404 Q HA -0.101 4.930 4.340 1.152 0.000 0.200 404 Q C 1.607 177.745 176.000 0.231 0.000 0.974 404 Q CA 1.457 57.320 55.803 0.099 0.000 0.840 404 Q CB -0.485 28.337 28.738 0.140 0.000 0.898 404 Q HN 0.446 nan 8.270 nan 0.000 0.430 405 F N 0.560 120.606 119.950 0.159 0.000 2.046 405 F HA -0.260 4.960 4.527 1.154 0.000 0.297 405 F C 1.999 177.909 175.800 0.184 0.000 1.123 405 F CA 1.697 59.820 58.000 0.206 0.000 1.199 405 F CB -0.678 38.466 39.000 0.240 0.000 0.972 405 F HN 0.087 nan 8.300 nan 0.000 0.474 406 A N 0.454 123.550 122.820 0.460 0.000 1.883 406 A HA -0.180 4.831 4.320 1.152 0.000 0.217 406 A C 2.309 180.047 177.584 0.256 0.000 1.186 406 A CA 2.015 54.267 52.037 0.358 0.000 0.624 406 A CB -1.270 17.936 19.000 0.344 0.000 0.822 406 A HN 0.514 nan 8.150 nan 0.000 0.444 407 L N -1.978 119.375 121.223 0.217 0.000 2.156 407 L HA -0.145 4.886 4.340 1.152 0.000 0.208 407 L C 2.590 179.551 176.870 0.151 0.000 1.095 407 L CA 1.555 56.506 54.840 0.186 0.000 0.770 407 L CB -0.554 41.600 42.059 0.158 0.000 0.914 407 L HN 0.606 nan 8.230 nan 0.000 0.439 408 H N 0.068 119.178 119.070 0.066 0.000 2.363 408 H HA -0.186 5.065 4.556 1.159 0.000 0.301 408 H C 2.158 177.498 175.328 0.020 0.000 1.074 408 H CA 1.808 57.876 56.048 0.033 0.000 1.354 408 H CB 0.301 30.085 29.762 0.036 0.000 1.397 408 H HN 0.260 nan 8.280 nan 0.000 0.516 409 E N 0.524 120.748 120.200 0.040 0.000 2.031 409 E HA -0.143 4.898 4.350 1.152 0.000 0.193 409 E C 2.272 178.881 176.600 0.016 0.000 0.994 409 E CA 1.661 58.050 56.400 -0.017 0.000 0.800 409 E CB -0.677 29.023 29.700 -0.000 0.000 0.752 409 E HN 0.484 nan 8.360 nan 0.000 0.447 410 A N -0.273 122.593 122.820 0.077 0.000 1.902 410 A HA -0.164 4.848 4.320 1.152 0.000 0.217 410 A C 2.485 180.107 177.584 0.063 0.000 1.181 410 A CA 2.153 54.247 52.037 0.095 0.000 0.623 410 A CB -1.124 17.961 19.000 0.142 0.000 0.818 410 A HN 0.413 nan 8.150 nan 0.000 0.443 411 T N 0.107 114.676 114.554 0.025 0.000 2.777 411 T HA -0.111 4.930 4.350 1.152 0.000 0.266 411 T C 1.844 176.531 174.700 -0.021 0.000 1.040 411 T CA 1.422 63.525 62.100 0.004 0.000 1.141 411 T CB -0.382 68.470 68.868 -0.027 0.000 0.868 411 T HN 0.387 nan 8.240 nan 0.000 0.444 412 L N 1.531 122.699 121.223 -0.091 0.000 1.970 412 L HA -0.055 4.976 4.340 1.152 0.000 0.212 412 L C 2.411 179.286 176.870 0.008 0.000 1.071 412 L CA 1.746 56.545 54.840 -0.068 0.000 0.751 412 L CB -0.928 41.049 42.059 -0.135 0.000 0.889 412 L HN 0.069 nan 8.230 nan 0.000 0.432 413 V N -0.284 119.641 119.914 0.018 0.000 2.295 413 V HA -0.289 4.522 4.120 1.152 0.000 0.246 413 V C 2.662 178.819 176.094 0.106 0.000 1.049 413 V CA 1.974 64.303 62.300 0.048 0.000 1.024 413 V CB -0.629 31.217 31.823 0.039 0.000 0.648 413 V HN 0.488 nan 8.190 nan 0.000 0.447 414 L N 0.256 121.548 121.223 0.115 0.000 2.046 414 L HA -0.134 4.897 4.340 1.152 0.000 0.208 414 L C 2.549 179.524 176.870 0.176 0.000 1.077 414 L CA 2.030 56.962 54.840 0.154 0.000 0.747 414 L CB -1.048 41.096 42.059 0.141 0.000 0.896 414 L HN 0.498 nan 8.230 nan 0.000 0.432 415 G N -0.684 108.196 108.800 0.133 0.000 2.440 415 G HA2 -0.302 4.350 3.960 1.152 0.000 0.218 415 G HA3 -0.302 4.350 3.960 1.152 0.000 0.218 415 G C 1.580 176.576 174.900 0.160 0.000 1.154 415 G CA 0.694 45.872 45.100 0.130 0.000 0.767 415 G HN 0.241 nan 8.290 nan 0.000 0.552 416 M N -0.430 119.274 119.600 0.172 0.000 2.132 416 M HA 0.094 5.265 4.480 1.152 0.000 0.263 416 M C 2.720 179.242 176.300 0.371 0.000 1.065 416 M CA 1.160 56.606 55.300 0.244 0.000 1.122 416 M CB -0.212 32.495 32.600 0.179 0.000 1.365 416 M HN 0.220 nan 8.290 nan 0.000 0.411 417 M N -0.037 119.800 119.600 0.396 0.000 2.086 417 M HA -0.223 4.948 4.480 1.152 0.000 0.261 417 M C 1.965 178.661 176.300 0.660 0.000 1.067 417 M CA 1.625 57.317 55.300 0.653 0.000 1.116 417 M CB -0.336 32.611 32.600 0.579 0.000 1.348 417 M HN 0.265 nan 8.290 nan 0.000 0.407 418 L N -0.524 120.967 121.223 0.447 0.000 2.217 418 L HA -0.175 4.856 4.340 1.152 0.000 0.211 418 L C 2.484 179.471 176.870 0.194 0.000 1.107 418 L CA 0.965 56.027 54.840 0.370 0.000 0.783 418 L CB -0.661 41.563 42.059 0.274 0.000 0.919 418 L HN 0.322 nan 8.230 nan 0.000 0.442 419 K N -0.091 120.372 120.400 0.105 0.000 2.103 419 K HA -0.166 4.845 4.320 1.152 0.000 0.204 419 K C 1.694 178.119 176.600 -0.292 0.000 1.052 419 K CA 1.468 57.690 56.287 -0.108 0.000 0.945 419 K CB 0.052 32.440 32.500 -0.186 0.000 0.722 419 K HN 0.384 nan 8.250 nan 0.000 0.443 420 H N -2.034 116.959 119.070 -0.129 0.000 2.592 420 H HA 0.214 5.452 4.556 1.136 0.000 0.265 420 H C -0.605 174.217 175.328 -0.844 0.000 0.955 420 H CA 0.061 55.802 56.048 -0.511 0.000 1.175 420 H CB 0.459 29.793 29.762 -0.714 0.000 1.433 420 H HN -0.043 nan 8.280 nan 0.000 0.537 421 F N -0.074 119.858 119.950 -0.030 0.000 2.613 421 F HA 0.319 5.469 4.527 1.037 0.000 0.314 421 F C -0.490 175.067 175.800 -0.405 0.000 1.075 421 F CA -1.284 56.532 58.000 -0.307 0.000 0.945 421 F CB 1.763 40.378 39.000 -0.641 0.000 1.310 421 F HN -0.150 nan 8.300 nan 0.000 0.467 422 D N 0.797 121.062 120.400 -0.225 0.000 2.252 422 D HA 0.471 5.802 4.640 1.152 0.000 0.245 422 D C -1.219 174.890 176.300 -0.318 0.000 1.009 422 D CA -0.066 53.847 54.000 -0.145 0.000 0.870 422 D CB 2.114 42.891 40.800 -0.038 0.000 1.251 422 D HN 0.132 nan 8.370 nan 0.000 0.460 423 F N 0.541 120.541 119.950 0.084 0.000 2.522 423 F HA 0.313 4.983 4.527 0.237 0.000 0.324 423 F C 0.592 176.406 175.800 0.023 0.000 1.077 423 F CA -0.712 57.307 58.000 0.033 0.000 0.944 423 F CB 1.991 41.016 39.000 0.042 0.000 1.175 423 F HN 0.043 nan 8.300 nan 0.000 0.468 424 E N 1.551 121.865 120.200 0.190 0.000 2.241 424 E HA 0.110 5.151 4.350 1.152 0.000 0.263 424 E C -1.656 175.045 176.600 0.168 0.000 0.882 424 E CA -0.581 55.899 56.400 0.134 0.000 0.769 424 E CB 1.570 31.314 29.700 0.075 0.000 1.185 424 E HN 0.614 nan 8.360 nan 0.000 0.415 425 D N 3.259 123.749 120.400 0.150 0.000 2.608 425 D HA -0.002 5.330 4.640 1.152 0.000 0.224 425 D C 1.130 177.486 176.300 0.093 0.000 1.123 425 D CA 0.033 54.122 54.000 0.148 0.000 1.030 425 D CB -0.248 40.629 40.800 0.128 0.000 1.093 425 D HN 0.621 nan 8.370 nan 0.000 0.497 426 H N -0.603 118.472 119.070 0.007 0.000 2.489 426 H HA -0.091 5.154 4.556 1.148 0.000 0.293 426 H C 1.285 176.609 175.328 -0.007 0.000 1.066 426 H CA 1.564 57.607 56.048 -0.008 0.000 1.305 426 H CB -0.042 29.701 29.762 -0.032 0.000 1.386 426 H HN 0.206 nan 8.280 nan 0.000 0.551 427 T N -2.894 111.303 114.554 -0.594 0.000 3.105 427 T HA 0.065 5.106 4.350 1.152 0.000 0.253 427 T C 0.504 175.133 174.700 -0.118 0.000 1.047 427 T CA -0.201 61.684 62.100 -0.360 0.000 0.944 427 T CB -0.381 68.242 68.868 -0.410 0.000 1.016 427 T HN 0.549 nan 8.240 nan 0.000 0.544 428 N N 1.553 120.227 118.700 -0.044 0.000 2.696 428 N HA -0.192 5.239 4.740 1.152 0.000 0.256 428 N C -0.826 174.703 175.510 0.031 0.000 1.031 428 N CA 0.182 53.234 53.050 0.003 0.000 0.730 428 N CB -1.165 37.310 38.487 -0.020 0.000 0.894 428 N HN 0.708 nan 8.380 nan 0.000 0.544 429 Y N 1.179 121.478 120.300 -0.002 0.000 2.632 429 Y HA 0.068 5.310 4.550 1.154 0.000 0.329 429 Y C 0.600 176.519 175.900 0.031 0.000 1.174 429 Y CA 0.301 58.421 58.100 0.032 0.000 1.469 429 Y CB 0.443 39.007 38.460 0.173 0.000 1.242 429 Y HN 0.158 nan 8.280 nan 0.000 0.540 430 E N 6.302 126.095 120.200 -0.679 0.000 2.081 430 E HA 0.195 5.236 4.350 1.152 0.000 0.281 430 E C -0.996 174.984 176.600 -1.033 0.000 0.986 430 E CA -1.000 55.036 56.400 -0.607 0.000 0.796 430 E CB 0.503 30.009 29.700 -0.324 0.000 1.085 430 E HN 0.665 nan 8.360 nan 0.000 0.398 431 L N 4.564 125.287 121.223 -0.834 0.000 2.747 431 L HA -0.114 4.917 4.340 1.152 0.000 0.286 431 L C -0.577 176.018 176.870 -0.458 0.000 1.216 431 L CA 1.219 55.628 54.840 -0.718 0.000 0.930 431 L CB 0.123 41.844 42.059 -0.565 0.000 1.216 431 L HN 0.469 nan 8.230 nan 0.000 0.486 432 D N 5.507 125.721 120.400 -0.310 0.000 2.473 432 D HA 0.291 5.622 4.640 1.152 0.000 0.253 432 D C -0.708 175.484 176.300 -0.180 0.000 1.233 432 D CA -0.260 53.625 54.000 -0.192 0.000 0.908 432 D CB 0.505 41.242 40.800 -0.106 0.000 1.170 432 D HN 0.439 nan 8.370 nan 0.000 0.558 433 I N 3.546 123.980 120.570 -0.227 0.000 2.301 433 I HA 0.189 5.050 4.170 1.152 0.000 0.292 433 I C 0.816 176.851 176.117 -0.136 0.000 1.046 433 I CA -0.548 60.619 61.300 -0.222 0.000 1.282 433 I CB 0.818 38.590 38.000 -0.380 0.000 1.409 433 I HN 0.108 nan 8.210 nan 0.000 0.484 434 K N 6.771 127.114 120.400 -0.096 0.000 2.249 434 K HA 0.303 5.314 4.320 1.152 0.000 0.280 434 K C -0.477 176.103 176.600 -0.034 0.000 1.033 434 K CA -0.414 55.838 56.287 -0.059 0.000 0.946 434 K CB 0.825 33.296 32.500 -0.048 0.000 1.005 434 K HN 0.530 nan 8.250 nan 0.000 0.469 435 E N 2.653 122.840 120.200 -0.021 0.000 2.145 435 E HA 0.134 5.175 4.350 1.152 0.000 0.270 435 E C -0.187 176.422 176.600 0.015 0.000 0.906 435 E CA -0.432 55.970 56.400 0.003 0.000 0.761 435 E CB 1.813 31.513 29.700 0.001 0.000 1.116 435 E HN 0.789 nan 8.360 nan 0.000 0.408 436 T N -0.363 114.209 114.554 0.030 0.000 1.559 436 T HA 0.132 5.173 4.350 1.152 0.000 0.177 436 T C 1.027 175.763 174.700 0.059 0.000 0.688 436 T CA -0.551 61.574 62.100 0.042 0.000 1.094 436 T CB -0.167 68.727 68.868 0.043 0.000 3.358 436 T HN 0.242 nan 8.240 nan 0.000 0.413 437 L N 2.265 123.535 121.223 0.078 0.000 2.313 437 L HA 0.302 5.333 4.340 1.152 0.000 0.214 437 L C 0.988 177.912 176.870 0.089 0.000 1.119 437 L CA 1.242 56.141 54.840 0.099 0.000 0.809 437 L CB -0.451 41.688 42.059 0.134 0.000 0.933 437 L HN 0.973 nan 8.230 nan 0.000 0.449 438 T N -3.499 111.095 114.554 0.066 0.000 2.858 438 T HA 0.586 5.627 4.350 1.152 0.000 0.285 438 T C -0.514 174.230 174.700 0.073 0.000 1.052 438 T CA -0.836 61.305 62.100 0.068 0.000 1.009 438 T CB 1.420 70.310 68.868 0.036 0.000 1.241 438 T HN -0.098 nan 8.240 nan 0.000 0.542 439 L N 1.051 122.345 121.223 0.120 0.000 2.346 439 L HA 0.718 5.749 4.340 1.152 0.000 0.276 439 L C -0.359 176.629 176.870 0.196 0.000 1.006 439 L CA -1.004 53.930 54.840 0.156 0.000 0.817 439 L CB 1.869 44.060 42.059 0.221 0.000 1.272 439 L HN 0.895 nan 8.230 nan 0.000 0.421 440 K N 2.165 122.585 120.400 0.033 0.000 2.502 440 K HA 0.610 5.621 4.320 1.152 0.000 0.257 440 K C -2.967 173.398 176.600 -0.391 0.000 0.938 440 K CA -1.957 54.197 56.287 -0.220 0.000 0.819 440 K CB 2.464 34.872 32.500 -0.154 0.000 1.333 440 K HN 0.093 nan 8.250 nan 0.000 0.434 441 P HA 0.073 nan 4.420 nan 0.000 0.277 441 P C -0.937 176.229 177.300 -0.223 0.000 1.354 441 P CA 0.073 62.868 63.100 -0.508 0.000 0.891 441 P CB 0.683 31.898 31.700 -0.808 0.000 1.058 442 E N 2.409 122.549 120.200 -0.100 0.000 2.354 442 E HA 0.312 5.353 4.350 1.152 0.000 0.269 442 E C 1.071 177.702 176.600 0.052 0.000 1.036 442 E CA 0.074 56.451 56.400 -0.038 0.000 0.876 442 E CB 0.084 29.765 29.700 -0.031 0.000 1.009 442 E HN 0.703 nan 8.360 nan 0.000 0.416 443 G N 3.864 112.659 108.800 -0.009 0.000 2.153 443 G HA2 -0.297 4.354 3.960 1.152 0.000 0.252 443 G HA3 -0.297 4.354 3.960 1.152 0.000 0.252 443 G C -0.152 174.631 174.900 -0.195 0.000 0.994 443 G CA 0.218 45.316 45.100 -0.004 0.000 0.698 443 G HN 0.476 nan 8.290 nan 0.000 0.521 444 F N 1.959 121.513 119.950 -0.659 0.000 2.472 444 F HA 0.548 5.756 4.527 1.136 0.000 0.364 444 F C 0.512 176.000 175.800 -0.520 0.000 1.090 444 F CA -1.089 56.237 58.000 -1.124 0.000 1.188 444 F CB 0.962 39.399 39.000 -0.938 0.000 1.105 444 F HN 0.528 nan 8.300 nan 0.000 0.536 445 V N 5.757 125.292 119.914 -0.631 0.000 2.876 445 V HA 0.908 5.720 4.120 1.152 0.000 0.312 445 V C -0.744 175.074 176.094 -0.460 0.000 1.085 445 V CA -0.678 61.333 62.300 -0.481 0.000 0.945 445 V CB 0.944 32.613 31.823 -0.256 0.000 1.017 445 V HN 0.875 nan 8.190 nan 0.000 0.428 446 V N -0.296 119.416 119.914 -0.337 0.000 3.182 446 V HA 0.761 5.572 4.120 1.152 0.000 0.308 446 V C -0.914 175.067 176.094 -0.188 0.000 1.240 446 V CA -0.992 61.211 62.300 -0.162 0.000 1.063 446 V CB 2.244 33.900 31.823 -0.279 0.000 1.076 446 V HN 1.010 nan 8.190 nan 0.000 0.446 447 K N 0.554 120.844 120.400 -0.183 0.000 2.378 447 K HA 0.873 5.884 4.320 1.152 0.000 0.252 447 K C -0.867 175.609 176.600 -0.208 0.000 0.931 447 K CA -0.398 55.709 56.287 -0.300 0.000 0.794 447 K CB 2.226 34.505 32.500 -0.368 0.000 1.181 447 K HN 1.230 nan 8.250 nan 0.000 0.425 448 A N 2.657 125.296 122.820 -0.302 0.000 2.365 448 A HA 0.631 5.642 4.320 1.152 0.000 0.318 448 A C -1.306 176.181 177.584 -0.162 0.000 1.091 448 A CA -0.782 51.047 52.037 -0.346 0.000 0.763 448 A CB 1.026 19.628 19.000 -0.663 0.000 1.248 448 A HN 0.512 nan 8.150 nan 0.000 0.442 449 K N 1.166 121.512 120.400 -0.089 0.000 2.425 449 K HA 0.444 5.455 4.320 1.152 0.000 0.259 449 K C -0.014 176.618 176.600 0.054 0.000 0.978 449 K CA -0.142 56.137 56.287 -0.013 0.000 0.883 449 K CB 1.694 34.170 32.500 -0.040 0.000 1.110 449 K HN 0.608 nan 8.250 nan 0.000 0.436 450 S N 2.142 117.900 115.700 0.097 0.000 2.537 450 S HA 0.015 5.176 4.470 1.152 0.000 0.286 450 S C 0.409 174.953 174.600 -0.093 0.000 1.299 450 S CA -0.050 58.138 58.200 -0.020 0.000 1.067 450 S CB 0.290 63.494 63.200 0.007 0.000 0.864 450 S HN 0.512 nan 8.310 nan 0.000 0.494 451 K N 2.832 123.128 120.400 -0.173 0.000 2.522 451 K HA 0.113 5.124 4.320 1.152 0.000 0.194 451 K C 0.183 176.722 176.600 -0.102 0.000 1.026 451 K CA -0.183 56.030 56.287 -0.124 0.000 1.119 451 K CB 0.050 32.462 32.500 -0.146 0.000 0.856 451 K HN 0.495 nan 8.250 nan 0.000 0.513 452 K N 0.971 121.313 120.400 -0.096 0.000 3.003 452 K HA -0.200 4.811 4.320 1.152 0.000 0.257 452 K C -0.282 176.291 176.600 -0.045 0.000 0.958 452 K CA 0.733 56.984 56.287 -0.060 0.000 0.707 452 K CB -1.491 30.985 32.500 -0.040 0.000 1.279 452 K HN 0.259 nan 8.250 nan 0.000 0.479 453 I N 1.478 122.020 120.570 -0.046 0.000 2.452 453 I HA 0.069 4.930 4.170 1.152 0.000 0.287 453 I C -1.530 174.619 176.117 0.054 0.000 1.079 453 I CA -2.246 59.033 61.300 -0.034 0.000 1.387 453 I CB -0.113 37.784 38.000 -0.172 0.000 1.404 453 I HN -0.134 nan 8.210 nan 0.000 0.522 454 P HA 0.016 nan 4.420 nan 0.000 0.261 454 P C -0.597 176.756 177.300 0.088 0.000 1.173 454 P CA 0.064 63.186 63.100 0.037 0.000 0.760 454 P CB 0.419 32.127 31.700 0.014 0.000 0.783 455 L N 3.909 125.152 121.223 0.034 0.000 2.349 455 L HA 0.722 5.753 4.340 1.152 0.000 0.278 455 L C 0.365 177.223 176.870 -0.019 0.000 0.996 455 L CA 0.074 54.909 54.840 -0.008 0.000 0.825 455 L CB 1.403 43.348 42.059 -0.190 0.000 1.243 455 L HN 0.489 nan 8.230 nan 0.000 0.412 456 G N 2.462 111.261 108.800 -0.002 0.000 2.940 456 G HA2 0.740 5.391 3.960 1.152 0.000 0.164 456 G HA3 0.740 5.391 3.960 1.152 0.000 0.164 456 G C -0.458 174.438 174.900 -0.007 0.000 1.326 456 G CA -0.249 44.849 45.100 -0.002 0.000 1.020 456 G HN 0.912 nan 8.290 nan 0.000 0.586 457 G N 0.000 108.801 108.800 0.001 0.000 5.446 457 G HA2 0.000 4.651 3.960 1.152 0.000 0.244 457 G HA3 0.000 4.651 3.960 1.152 0.000 0.244 457 G CA 0.000 45.102 45.100 0.003 0.000 0.502 457 G HN 0.000 nan 8.290 nan 0.000 0.925