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 2uwh_1_F DATA FIRST_RESID 1 DATA SEQUENCE TIKEMPQPKT FGELKNLPLL NTDKPVQALM KIADELGEIF KFEAPGRVTR DATA SEQUENCE YLSSQRLIKE ACDESRFDKN LSQALKFVRD FFGDGLFTSW 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 KKIPLGGI 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 0.000 174.634 174.700 -0.110 0.000 1.109 1 T CA 0.000 62.057 62.100 -0.071 0.000 1.349 1 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 2 I N 2.985 123.496 120.570 -0.097 0.000 2.906 2 I HA 0.208 4.379 4.170 0.002 0.000 0.301 2 I C 0.099 176.147 176.117 -0.116 0.000 1.221 2 I CA 0.472 61.703 61.300 -0.115 0.000 1.435 2 I CB 0.354 38.319 38.000 -0.059 0.000 1.345 2 I HN 0.624 nan 8.210 nan 0.000 0.558 3 K N 5.320 125.611 120.400 -0.182 0.000 2.258 3 K HA 0.368 4.689 4.320 0.002 0.000 0.236 3 K C -0.885 175.737 176.600 0.036 0.000 1.008 3 K CA -0.826 55.408 56.287 -0.088 0.000 0.869 3 K CB 1.162 33.585 32.500 -0.128 0.000 1.171 3 K HN 0.457 nan 8.250 nan 0.000 0.447 4 E N 2.073 122.324 120.200 0.084 0.000 2.229 4 E HA 0.092 4.443 4.350 0.002 0.000 0.283 4 E C -0.963 175.765 176.600 0.213 0.000 1.030 4 E CA -0.206 56.270 56.400 0.126 0.000 0.836 4 E CB 0.780 30.525 29.700 0.074 0.000 1.068 4 E HN 0.442 nan 8.360 nan 0.000 0.401 5 M N 6.081 125.824 119.600 0.239 0.000 2.200 5 M HA 0.346 4.827 4.480 0.002 0.000 0.355 5 M C -2.095 174.268 176.300 0.105 0.000 1.283 5 M CA -1.549 53.862 55.300 0.185 0.000 1.124 5 M CB 0.718 33.332 32.600 0.023 0.000 1.625 5 M HN 0.302 nan 8.290 nan 0.000 0.463 6 P HA 0.038 nan 4.420 nan 0.000 0.268 6 P C -1.808 175.565 177.300 0.122 0.000 1.208 6 P CA 0.048 63.205 63.100 0.096 0.000 0.777 6 P CB 0.455 32.216 31.700 0.102 0.000 0.875 7 Q N 1.963 121.814 119.800 0.084 0.000 2.386 7 Q HA 0.424 4.766 4.340 0.002 0.000 0.274 7 Q C -2.853 173.148 176.000 0.001 0.000 1.011 7 Q CA -1.921 53.937 55.803 0.091 0.000 0.867 7 Q CB 1.648 30.422 28.738 0.059 0.000 1.409 7 Q HN 0.177 nan 8.270 nan 0.000 0.395 8 P HA 0.104 nan 4.420 nan 0.000 0.273 8 P C -1.330 175.898 177.300 -0.120 0.000 1.250 8 P CA -0.532 62.520 63.100 -0.080 0.000 0.793 8 P CB 0.447 32.108 31.700 -0.065 0.000 1.011 9 K N 1.089 121.392 120.400 -0.162 0.000 2.491 9 K HA 0.098 4.420 4.320 0.002 0.000 0.279 9 K C -0.357 175.904 176.600 -0.565 0.000 1.026 9 K CA 0.498 56.571 56.287 -0.356 0.000 1.070 9 K CB -0.861 31.401 32.500 -0.397 0.000 0.887 9 K HN 0.604 nan 8.250 nan 0.000 0.481 10 T N 1.544 115.766 114.554 -0.555 0.000 2.902 10 T HA 0.567 4.919 4.350 0.002 0.000 0.283 10 T C -0.250 174.077 174.700 -0.622 0.000 1.009 10 T CA -0.738 61.090 62.100 -0.453 0.000 1.051 10 T CB 0.454 69.197 68.868 -0.208 0.000 0.999 10 T HN 0.329 nan 8.240 nan 0.000 0.474 11 F N 1.892 121.812 119.950 -0.050 0.000 2.449 11 F HA 0.578 5.106 4.527 0.002 0.000 0.344 11 F C 1.478 177.261 175.800 -0.028 0.000 1.180 11 F CA -0.351 57.629 58.000 -0.034 0.000 1.209 11 F CB 0.450 39.431 39.000 -0.031 0.000 1.440 11 F HN 1.239 nan 8.300 nan 0.000 0.526 12 G N 2.077 110.920 108.800 0.071 0.000 2.594 12 G HA2 -0.384 3.578 3.960 0.002 0.000 0.297 12 G HA3 -0.384 3.578 3.960 0.002 0.000 0.297 12 G C 1.376 176.302 174.900 0.043 0.000 1.273 12 G CA 0.594 45.723 45.100 0.047 0.000 0.974 12 G HN 0.587 nan 8.290 nan 0.000 0.552 13 E N 1.067 121.291 120.200 0.040 0.000 2.396 13 E HA -0.093 4.258 4.350 0.002 0.000 0.200 13 E C 2.516 179.139 176.600 0.040 0.000 1.023 13 E CA 1.761 58.181 56.400 0.032 0.000 0.857 13 E CB -0.294 29.423 29.700 0.028 0.000 0.775 13 E HN 0.695 nan 8.360 nan 0.000 0.525 14 L N 0.038 121.299 121.223 0.064 0.000 2.418 14 L HA 0.001 4.342 4.340 0.002 0.000 0.218 14 L C 1.260 178.170 176.870 0.067 0.000 1.125 14 L CA 0.213 55.094 54.840 0.069 0.000 0.835 14 L CB -0.371 41.737 42.059 0.082 0.000 0.953 14 L HN -0.049 nan 8.230 nan 0.000 0.454 15 K N 0.165 120.598 120.400 0.056 0.000 1.699 15 K HA -0.346 3.975 4.320 0.002 0.000 0.127 15 K C 0.607 177.202 176.600 -0.007 0.000 1.157 15 K CA 2.251 58.530 56.287 -0.014 0.000 0.341 15 K CB -1.194 31.271 32.500 -0.058 0.000 0.645 15 K HN 0.226 nan 8.250 nan 0.000 0.848 16 N N 1.449 120.039 118.700 -0.184 0.000 2.270 16 N HA 0.134 4.875 4.740 0.002 0.000 0.198 16 N C 1.175 176.592 175.510 -0.155 0.000 1.117 16 N CA -0.090 52.790 53.050 -0.284 0.000 0.845 16 N CB 0.182 38.111 38.487 -0.931 0.000 0.980 16 N HN 0.226 nan 8.380 nan 0.000 0.486 17 L N 0.899 122.099 121.223 -0.039 0.000 2.191 17 L HA 0.060 4.401 4.340 0.002 0.000 0.212 17 L C -1.279 175.628 176.870 0.061 0.000 1.103 17 L CA 1.339 56.207 54.840 0.048 0.000 0.769 17 L CB -1.195 40.895 42.059 0.051 0.000 0.908 17 L HN 0.096 nan 8.230 nan 0.000 0.438 18 P HA 0.004 nan 4.420 nan 0.000 0.321 18 P C 1.236 178.563 177.300 0.046 0.000 1.338 18 P CA -0.277 62.781 63.100 -0.070 0.000 0.764 18 P CB 0.212 31.704 31.700 -0.346 0.000 1.641 19 L N -3.815 117.426 121.223 0.030 0.000 4.999 19 L HA -0.222 4.119 4.340 0.002 0.000 0.449 19 L C 0.729 177.679 176.870 0.133 0.000 1.079 19 L CA 0.599 55.505 54.840 0.110 0.000 0.950 19 L CB -1.374 40.804 42.059 0.198 0.000 1.809 19 L HN 0.359 nan 8.230 nan 0.000 0.855 20 L N 0.079 121.382 121.223 0.134 0.000 2.928 20 L HA 0.344 4.685 4.340 0.002 0.000 0.318 20 L C -0.036 176.875 176.870 0.069 0.000 1.305 20 L CA -0.127 54.788 54.840 0.124 0.000 0.756 20 L CB 0.377 42.591 42.059 0.259 0.000 1.155 20 L HN 0.080 nan 8.230 nan 0.000 0.561 21 N N 1.226 119.943 118.700 0.027 0.000 2.801 21 N HA 0.345 5.086 4.740 0.002 0.000 0.235 21 N C -0.783 174.723 175.510 -0.007 0.000 1.069 21 N CA 0.337 53.390 53.050 0.004 0.000 0.946 21 N CB 0.756 39.234 38.487 -0.015 0.000 1.212 21 N HN 0.333 nan 8.380 nan 0.000 0.509 22 T N -0.101 114.448 114.554 -0.008 0.000 2.786 22 T HA 0.239 4.591 4.350 0.002 0.000 0.316 22 T C -0.931 173.755 174.700 -0.024 0.000 1.503 22 T CA -0.582 61.507 62.100 -0.018 0.000 1.019 22 T CB 0.725 69.581 68.868 -0.019 0.000 1.415 22 T HN 0.138 nan 8.240 nan 0.000 0.496 23 D N 1.677 122.059 120.400 -0.031 0.000 2.342 23 D HA 0.242 4.884 4.640 0.002 0.000 0.221 23 D C 0.086 176.363 176.300 -0.038 0.000 1.101 23 D CA 0.218 54.197 54.000 -0.035 0.000 0.837 23 D CB 0.455 41.232 40.800 -0.037 0.000 0.938 23 D HN 0.420 nan 8.370 nan 0.000 0.508 24 K N 1.016 121.394 120.400 -0.037 0.000 3.206 24 K HA 0.162 4.483 4.320 0.002 0.000 0.180 24 K C -1.933 174.644 176.600 -0.039 0.000 1.088 24 K CA -1.128 55.134 56.287 -0.042 0.000 0.872 24 K CB 2.004 34.473 32.500 -0.052 0.000 0.976 24 K HN -0.116 nan 8.250 nan 0.000 0.564 25 P HA -0.173 nan 4.420 nan 0.000 0.216 25 P C 1.390 178.639 177.300 -0.084 0.000 1.150 25 P CA 1.006 64.070 63.100 -0.061 0.000 0.837 25 P CB 0.293 31.963 31.700 -0.049 0.000 0.786 26 V N 0.267 120.154 119.914 -0.045 0.000 2.379 26 V HA -0.207 3.914 4.120 0.002 0.000 0.245 26 V C 2.854 178.953 176.094 0.009 0.000 1.044 26 V CA 1.804 64.091 62.300 -0.023 0.000 1.036 26 V CB -1.335 30.503 31.823 0.026 0.000 0.664 26 V HN 0.099 nan 8.190 nan 0.000 0.453 27 Q N -0.287 119.528 119.800 0.026 0.000 2.119 27 Q HA -0.122 4.219 4.340 0.002 0.000 0.201 27 Q C 2.409 178.417 176.000 0.013 0.000 0.972 27 Q CA 1.631 57.470 55.803 0.060 0.000 0.847 27 Q CB -0.406 28.345 28.738 0.022 0.000 0.903 27 Q HN 0.675 nan 8.270 nan 0.000 0.433 28 A N 0.781 123.584 122.820 -0.029 0.000 1.883 28 A HA -0.193 4.128 4.320 0.002 0.000 0.217 28 A C 2.017 179.550 177.584 -0.086 0.000 1.186 28 A CA 1.291 53.298 52.037 -0.050 0.000 0.624 28 A CB -0.739 18.227 19.000 -0.056 0.000 0.822 28 A HN 0.324 nan 8.150 nan 0.000 0.444 29 L N -1.324 119.816 121.223 -0.137 0.000 2.201 29 L HA -0.153 4.188 4.340 0.002 0.000 0.212 29 L C 2.787 179.610 176.870 -0.078 0.000 1.105 29 L CA 1.121 55.842 54.840 -0.197 0.000 0.775 29 L CB -0.379 41.447 42.059 -0.389 0.000 0.913 29 L HN 0.422 nan 8.230 nan 0.000 0.440 30 M N -0.666 118.915 119.600 -0.031 0.000 2.132 30 M HA -0.208 4.273 4.480 0.002 0.000 0.263 30 M C 2.223 178.518 176.300 -0.008 0.000 1.065 30 M CA 1.747 57.052 55.300 0.009 0.000 1.122 30 M CB -0.247 32.377 32.600 0.040 0.000 1.365 30 M HN 0.073 nan 8.290 nan 0.000 0.411 31 K N 0.522 120.908 120.400 -0.023 0.000 2.063 31 K HA -0.117 4.204 4.320 0.002 0.000 0.208 31 K C 1.794 178.342 176.600 -0.085 0.000 1.048 31 K CA 1.326 57.592 56.287 -0.036 0.000 0.928 31 K CB -0.344 32.139 32.500 -0.029 0.000 0.713 31 K HN 0.328 nan 8.250 nan 0.000 0.442 32 I N 1.096 121.572 120.570 -0.157 0.000 2.226 32 I HA -0.275 3.896 4.170 0.002 0.000 0.245 32 I C 2.492 178.394 176.117 -0.359 0.000 1.100 32 I CA 1.105 62.213 61.300 -0.320 0.000 1.374 32 I CB -0.377 37.309 38.000 -0.525 0.000 1.057 32 I HN 0.162 nan 8.210 nan 0.000 0.413 33 A N 0.185 122.904 122.820 -0.169 0.000 2.019 33 A HA -0.220 4.101 4.320 0.002 0.000 0.219 33 A C 1.896 179.496 177.584 0.026 0.000 1.164 33 A CA 1.803 53.886 52.037 0.077 0.000 0.644 33 A CB -0.494 18.662 19.000 0.260 0.000 0.805 33 A HN 0.328 nan 8.150 nan 0.000 0.449 34 D N -0.208 120.185 120.400 -0.012 0.000 2.117 34 D HA -0.121 4.521 4.640 0.002 0.000 0.197 34 D C 1.955 178.245 176.300 -0.016 0.000 0.987 34 D CA 1.446 55.442 54.000 -0.006 0.000 0.829 34 D CB -0.196 40.598 40.800 -0.010 0.000 0.961 34 D HN 0.661 nan 8.370 nan 0.000 0.460 35 E N -0.259 119.912 120.200 -0.049 0.000 2.033 35 E HA 0.011 4.362 4.350 0.002 0.000 0.189 35 E C 2.232 178.809 176.600 -0.038 0.000 0.979 35 E CA 0.425 56.795 56.400 -0.049 0.000 0.802 35 E CB 0.108 29.762 29.700 -0.077 0.000 0.763 35 E HN 0.216 nan 8.360 nan 0.000 0.449 36 L N -0.551 120.633 121.223 -0.065 0.000 2.307 36 L HA 0.181 4.522 4.340 0.002 0.000 0.211 36 L C 1.253 178.160 176.870 0.062 0.000 1.099 36 L CA 0.441 55.269 54.840 -0.019 0.000 0.816 36 L CB -0.167 41.843 42.059 -0.082 0.000 0.952 36 L HN 0.272 nan 8.230 nan 0.000 0.455 37 G N 1.023 109.872 108.800 0.083 0.000 2.428 37 G HA2 -0.240 3.721 3.960 0.002 0.000 0.202 37 G HA3 -0.240 3.721 3.960 0.002 0.000 0.202 37 G C 0.533 175.510 174.900 0.128 0.000 1.247 37 G CA 0.046 45.202 45.100 0.094 0.000 1.020 37 G HN 0.357 nan 8.290 nan 0.000 0.529 38 E N -0.398 119.854 120.200 0.086 0.000 2.267 38 E HA 0.004 4.356 4.350 0.002 0.000 0.197 38 E C 1.196 177.802 176.600 0.009 0.000 0.998 38 E CA 1.535 57.967 56.400 0.053 0.000 0.830 38 E CB 0.555 30.282 29.700 0.045 0.000 0.751 38 E HN 0.979 nan 8.360 nan 0.000 0.491 39 I N -0.119 120.461 120.570 0.016 0.000 2.722 39 I HA 0.415 4.587 4.170 0.002 0.000 0.292 39 I C -1.805 174.337 176.117 0.042 0.000 1.267 39 I CA -1.282 59.952 61.300 -0.110 0.000 1.036 39 I CB 1.601 39.404 38.000 -0.329 0.000 1.281 39 I HN 0.069 nan 8.210 nan 0.000 0.423 40 F N 5.024 124.944 119.950 -0.050 0.000 2.641 40 F HA 0.580 5.108 4.527 0.002 0.000 0.308 40 F C -1.256 174.586 175.800 0.070 0.000 1.105 40 F CA -0.978 57.023 58.000 0.002 0.000 0.964 40 F CB 1.064 40.094 39.000 0.050 0.000 1.294 40 F HN 0.270 nan 8.300 nan 0.000 0.442 41 K N 1.772 122.307 120.400 0.225 0.000 2.202 41 K HA 0.468 4.789 4.320 0.002 0.000 0.264 41 K C -1.945 174.918 176.600 0.437 0.000 1.010 41 K CA -0.479 55.924 56.287 0.193 0.000 0.940 41 K CB 0.992 33.560 32.500 0.114 0.000 0.983 41 K HN 0.777 nan 8.250 nan 0.000 0.475 42 F N 2.571 122.654 119.950 0.221 0.000 2.745 42 F HA 0.221 4.749 4.527 0.002 0.000 0.343 42 F C -0.796 175.110 175.800 0.176 0.000 1.196 42 F CA -0.532 57.635 58.000 0.278 0.000 1.021 42 F CB 1.379 40.637 39.000 0.431 0.000 1.297 42 F HN 0.511 nan 8.300 nan 0.000 0.486 43 E N 3.904 123.992 120.200 -0.186 0.000 2.204 43 E HA 0.819 5.171 4.350 0.002 0.000 0.276 43 E C -1.153 175.343 176.600 -0.174 0.000 0.974 43 E CA -0.737 55.606 56.400 -0.096 0.000 0.815 43 E CB 1.684 31.341 29.700 -0.072 0.000 1.119 43 E HN 0.700 nan 8.360 nan 0.000 0.393 44 A N 3.971 126.780 122.820 -0.018 0.000 2.566 44 A HA 0.623 4.944 4.320 0.002 0.000 0.292 44 A C -2.668 174.938 177.584 0.036 0.000 1.112 44 A CA -1.729 50.318 52.037 0.016 0.000 0.707 44 A CB 1.177 20.246 19.000 0.116 0.000 1.302 44 A HN 0.438 nan 8.150 nan 0.000 0.409 45 P HA 0.255 nan 4.420 nan 0.000 0.257 45 P C 0.984 178.313 177.300 0.049 0.000 1.189 45 P CA 2.233 65.359 63.100 0.042 0.000 0.780 45 P CB 0.274 32.002 31.700 0.048 0.000 0.772 46 G N 2.853 111.676 108.800 0.038 0.000 2.184 46 G HA2 -0.269 3.692 3.960 0.002 0.000 0.264 46 G HA3 -0.269 3.692 3.960 0.002 0.000 0.264 46 G C 0.205 175.127 174.900 0.037 0.000 0.975 46 G CA -0.262 44.859 45.100 0.036 0.000 0.642 46 G HN 0.572 nan 8.290 nan 0.000 0.536 47 R N -0.972 119.557 120.500 0.049 0.000 2.744 47 R HA 0.751 5.092 4.340 0.002 0.000 0.279 47 R C -1.303 175.038 176.300 0.068 0.000 0.977 47 R CA -0.408 55.727 56.100 0.057 0.000 0.906 47 R CB 2.945 33.292 30.300 0.079 0.000 1.197 47 R HN 0.595 nan 8.270 nan 0.000 0.463 48 V N 0.637 120.591 119.914 0.066 0.000 2.851 48 V HA 0.662 4.784 4.120 0.002 0.000 0.307 48 V C -1.296 174.835 176.094 0.062 0.000 1.129 48 V CA -0.133 62.214 62.300 0.079 0.000 0.932 48 V CB 2.282 34.136 31.823 0.052 0.000 1.024 48 V HN 0.900 nan 8.190 nan 0.000 0.426 49 T N 5.494 120.099 114.554 0.085 0.000 2.841 49 T HA 0.718 5.070 4.350 0.002 0.000 0.296 49 T C -1.237 173.427 174.700 -0.060 0.000 1.166 49 T CA -0.713 61.363 62.100 -0.039 0.000 1.007 49 T CB 1.906 70.678 68.868 -0.159 0.000 1.253 49 T HN 0.863 nan 8.240 nan 0.000 0.511 50 R N 1.568 121.929 120.500 -0.232 0.000 2.439 50 R HA 0.496 4.837 4.340 0.002 0.000 0.310 50 R C -1.467 174.534 176.300 -0.499 0.000 0.955 50 R CA -0.576 55.364 56.100 -0.266 0.000 0.853 50 R CB 1.213 31.387 30.300 -0.211 0.000 1.171 50 R HN 0.512 nan 8.270 nan 0.000 0.449 51 Y N 3.044 122.950 120.300 -0.656 0.000 2.327 51 Y HA 0.312 4.863 4.550 0.002 0.000 0.336 51 Y C 0.220 175.765 175.900 -0.591 0.000 1.035 51 Y CA -0.352 57.311 58.100 -0.728 0.000 1.165 51 Y CB 0.922 38.733 38.460 -1.082 0.000 1.181 51 Y HN 0.280 nan 8.280 nan 0.000 0.494 52 L N 2.241 123.279 121.223 -0.308 0.000 2.325 52 L HA 0.430 4.771 4.340 0.002 0.000 0.278 52 L C 0.488 177.269 176.870 -0.148 0.000 1.023 52 L CA -0.163 54.536 54.840 -0.235 0.000 0.811 52 L CB 1.741 43.638 42.059 -0.271 0.000 1.249 52 L HN 0.670 nan 8.230 nan 0.000 0.431 53 S N -0.830 114.821 115.700 -0.081 0.000 2.684 53 S HA 0.079 4.551 4.470 0.002 0.000 0.268 53 S C 0.108 174.713 174.600 0.008 0.000 1.075 53 S CA -0.311 57.874 58.200 -0.025 0.000 1.184 53 S CB 0.817 64.035 63.200 0.030 0.000 1.129 53 S HN 0.737 nan 8.310 nan 0.000 0.630 54 S N 0.999 116.702 115.700 0.005 0.000 2.537 54 S HA 0.453 4.924 4.470 0.002 0.000 0.301 54 S C 0.598 175.218 174.600 0.032 0.000 1.092 54 S CA -0.566 57.657 58.200 0.038 0.000 1.048 54 S CB 1.758 64.981 63.200 0.038 0.000 1.053 54 S HN 0.086 nan 8.310 nan 0.000 0.501 55 Q N 1.793 121.633 119.800 0.067 0.000 2.135 55 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 55 Q C 2.013 178.033 176.000 0.033 0.000 0.981 55 Q CA 1.506 57.352 55.803 0.072 0.000 0.856 55 Q CB -0.298 28.493 28.738 0.089 0.000 0.902 55 Q HN 0.895 nan 8.270 nan 0.000 0.425 56 R N -0.127 120.388 120.500 0.025 0.000 2.136 56 R HA -0.157 4.184 4.340 0.002 0.000 0.242 56 R C 2.269 178.569 176.300 -0.000 0.000 1.131 56 R CA 1.951 58.061 56.100 0.017 0.000 0.937 56 R CB -0.302 30.013 30.300 0.025 0.000 0.863 56 R HN 0.332 nan 8.270 nan 0.000 0.435 57 L N 0.055 121.271 121.223 -0.011 0.000 2.592 57 L HA 0.077 4.418 4.340 0.002 0.000 0.227 57 L C 1.806 178.610 176.870 -0.109 0.000 1.127 57 L CA -0.014 54.800 54.840 -0.043 0.000 0.884 57 L CB 0.191 42.229 42.059 -0.036 0.000 1.065 57 L HN 0.294 nan 8.230 nan 0.000 0.457 58 I N 0.037 120.551 120.570 -0.094 0.000 2.731 58 I HA -0.170 4.001 4.170 0.002 0.000 0.260 58 I C 2.457 178.469 176.117 -0.175 0.000 1.138 58 I CA 0.549 61.770 61.300 -0.130 0.000 1.461 58 I CB 0.134 38.092 38.000 -0.070 0.000 1.128 58 I HN 0.211 nan 8.210 nan 0.000 0.438 59 K N 1.196 121.496 120.400 -0.168 0.000 2.209 59 K HA -0.195 4.127 4.320 0.002 0.000 0.204 59 K C 1.802 178.237 176.600 -0.274 0.000 1.048 59 K CA 1.582 57.645 56.287 -0.373 0.000 0.940 59 K CB -0.197 32.223 32.500 -0.134 0.000 0.729 59 K HN 0.280 nan 8.250 nan 0.000 0.451 60 E N 0.323 120.438 120.200 -0.142 0.000 2.158 60 E HA -0.049 4.302 4.350 0.002 0.000 0.191 60 E C 1.809 178.357 176.600 -0.086 0.000 0.982 60 E CA 0.731 57.094 56.400 -0.061 0.000 0.823 60 E CB -0.026 29.665 29.700 -0.014 0.000 0.766 60 E HN 0.511 nan 8.360 nan 0.000 0.468 61 A N -0.090 122.566 122.820 -0.273 0.000 2.066 61 A HA -0.091 4.230 4.320 0.002 0.000 0.218 61 A C 2.053 179.490 177.584 -0.246 0.000 1.157 61 A CA 0.624 52.325 52.037 -0.559 0.000 0.670 61 A CB -0.311 18.342 19.000 -0.580 0.000 0.804 61 A HN 0.418 nan 8.150 nan 0.000 0.453 62 C N 0.516 119.720 119.300 -0.160 0.000 2.626 62 C HA 0.095 4.556 4.460 0.002 0.000 0.266 62 C C 0.788 175.775 174.990 -0.005 0.000 1.317 62 C CA -0.528 58.442 59.018 -0.079 0.000 1.716 62 C CB -1.416 26.190 27.740 -0.223 0.000 1.819 62 C HN 0.566 nan 8.230 nan 0.000 0.578 63 D N 1.602 122.029 120.400 0.045 0.000 2.349 63 D HA -0.008 4.634 4.640 0.002 0.000 0.266 63 D C 1.040 177.410 176.300 0.117 0.000 1.293 63 D CA 0.403 54.457 54.000 0.091 0.000 0.926 63 D CB 0.396 41.265 40.800 0.116 0.000 1.090 63 D HN 0.492 nan 8.370 nan 0.000 0.502 64 E N 1.516 121.754 120.200 0.062 0.000 2.427 64 E HA -0.103 4.248 4.350 0.002 0.000 0.196 64 E C 1.624 178.215 176.600 -0.016 0.000 1.028 64 E CA 0.411 56.829 56.400 0.029 0.000 0.864 64 E CB 0.122 29.831 29.700 0.015 0.000 0.813 64 E HN 0.524 nan 8.360 nan 0.000 0.514 65 S N 0.470 116.158 115.700 -0.020 0.000 2.461 65 S HA 0.012 4.483 4.470 0.002 0.000 0.228 65 S C 1.880 176.398 174.600 -0.136 0.000 1.005 65 S CA 0.256 58.420 58.200 -0.059 0.000 0.942 65 S CB 0.170 63.348 63.200 -0.038 0.000 0.776 65 S HN 0.125 nan 8.310 nan 0.000 0.514 66 R N -0.866 119.528 120.500 -0.177 0.000 2.191 66 R HA 0.421 4.763 4.340 0.002 0.000 0.196 66 R C -0.741 175.099 176.300 -0.765 0.000 0.991 66 R CA 0.331 56.151 56.100 -0.468 0.000 1.075 66 R CB 0.355 30.353 30.300 -0.504 0.000 1.040 66 R HN 0.380 nan 8.270 nan 0.000 0.526 67 F N 0.733 120.588 119.950 -0.158 0.000 2.529 67 F HA 0.360 4.889 4.527 0.002 0.000 0.320 67 F C -0.243 175.429 175.800 -0.214 0.000 1.118 67 F CA -1.259 56.606 58.000 -0.224 0.000 0.915 67 F CB 1.698 40.614 39.000 -0.139 0.000 1.161 67 F HN -0.267 nan 8.300 nan 0.000 0.445 68 D N 1.159 121.449 120.400 -0.184 0.000 2.326 68 D HA 0.172 4.813 4.640 0.002 0.000 0.251 68 D C -0.516 175.869 176.300 0.141 0.000 1.023 68 D CA -0.779 53.196 54.000 -0.042 0.000 0.966 68 D CB 1.598 42.401 40.800 0.005 0.000 1.156 68 D HN 0.443 nan 8.370 nan 0.000 0.494 69 K N 1.316 121.772 120.400 0.094 0.000 2.453 69 K HA -0.045 4.276 4.320 0.002 0.000 0.280 69 K C -0.223 176.511 176.600 0.224 0.000 1.045 69 K CA -0.042 56.289 56.287 0.073 0.000 1.059 69 K CB 0.219 32.630 32.500 -0.148 0.000 0.901 69 K HN 0.244 nan 8.250 nan 0.000 0.475 70 N N 3.972 122.792 118.700 0.200 0.000 2.466 70 N HA 0.210 4.952 4.740 0.002 0.000 0.294 70 N C -1.121 174.218 175.510 -0.285 0.000 1.129 70 N CA -0.685 52.424 53.050 0.099 0.000 0.931 70 N CB 0.860 39.496 38.487 0.249 0.000 1.193 70 N HN 0.542 nan 8.380 nan 0.000 0.500 71 L N 2.634 123.462 121.223 -0.658 0.000 2.312 71 L HA 0.248 4.589 4.340 0.002 0.000 0.287 71 L C 0.457 177.178 176.870 -0.249 0.000 1.091 71 L CA -0.655 53.855 54.840 -0.551 0.000 0.846 71 L CB -0.026 41.546 42.059 -0.813 0.000 1.219 71 L HN 0.662 nan 8.230 nan 0.000 0.439 72 S N 1.074 116.671 115.700 -0.171 0.000 2.566 72 S HA -0.067 4.405 4.470 0.002 0.000 0.280 72 S C 0.924 175.427 174.600 -0.162 0.000 1.343 72 S CA -0.536 57.589 58.200 -0.124 0.000 1.036 72 S CB 1.254 64.401 63.200 -0.088 0.000 0.866 72 S HN 0.613 nan 8.310 nan 0.000 0.526 73 Q N 2.093 121.794 119.800 -0.166 0.000 2.173 73 Q HA -0.182 4.159 4.340 0.002 0.000 0.208 73 Q C 2.208 177.963 176.000 -0.408 0.000 0.989 73 Q CA 2.429 58.031 55.803 -0.335 0.000 0.872 73 Q CB -1.192 27.398 28.738 -0.248 0.000 0.909 73 Q HN 0.942 nan 8.270 nan 0.000 0.420 74 A N -0.064 122.706 122.820 -0.083 0.000 1.841 74 A HA -0.205 4.117 4.320 0.002 0.000 0.216 74 A C 2.145 179.728 177.584 -0.001 0.000 1.199 74 A CA 1.806 53.901 52.037 0.097 0.000 0.621 74 A CB -1.044 18.000 19.000 0.074 0.000 0.835 74 A HN 0.446 nan 8.150 nan 0.000 0.445 75 L N -0.655 120.511 121.223 -0.096 0.000 2.079 75 L HA -0.242 4.100 4.340 0.002 0.000 0.210 75 L C 2.606 179.363 176.870 -0.188 0.000 1.081 75 L CA 1.823 56.569 54.840 -0.156 0.000 0.752 75 L CB -0.503 41.474 42.059 -0.136 0.000 0.896 75 L HN 0.370 nan 8.230 nan 0.000 0.433 76 K N -0.416 119.850 120.400 -0.224 0.000 2.044 76 K HA -0.212 4.109 4.320 0.002 0.000 0.210 76 K C 2.112 178.630 176.600 -0.137 0.000 1.049 76 K CA 1.723 57.875 56.287 -0.226 0.000 0.927 76 K CB -0.330 31.981 32.500 -0.316 0.000 0.713 76 K HN 0.090 nan 8.250 nan 0.000 0.443 77 F N 0.788 120.718 119.950 -0.033 0.000 2.095 77 F HA -0.202 4.326 4.527 0.002 0.000 0.298 77 F C 2.382 178.186 175.800 0.007 0.000 1.104 77 F CA 0.906 58.928 58.000 0.036 0.000 1.232 77 F CB -1.059 37.967 39.000 0.043 0.000 0.987 77 F HN -0.219 nan 8.300 nan 0.000 0.475 78 V N 0.081 119.985 119.914 -0.017 0.000 2.490 78 V HA -0.266 3.855 4.120 0.002 0.000 0.250 78 V C 2.430 178.153 176.094 -0.619 0.000 1.061 78 V CA 1.790 63.761 62.300 -0.547 0.000 1.064 78 V CB -0.867 30.460 31.823 -0.827 0.000 0.670 78 V HN 0.262 nan 8.190 nan 0.000 0.461 79 R N 0.415 120.752 120.500 -0.273 0.000 2.159 79 R HA -0.212 4.130 4.340 0.002 0.000 0.237 79 R C 1.834 178.086 176.300 -0.080 0.000 1.131 79 R CA 1.698 57.701 56.100 -0.161 0.000 0.982 79 R CB -0.377 29.855 30.300 -0.112 0.000 0.868 79 R HN 0.500 nan 8.270 nan 0.000 0.453 80 D N -0.337 120.071 120.400 0.013 0.000 2.265 80 D HA -0.186 4.456 4.640 0.002 0.000 0.208 80 D C 1.181 177.602 176.300 0.200 0.000 0.977 80 D CA 1.474 55.558 54.000 0.141 0.000 0.871 80 D CB 0.027 40.996 40.800 0.281 0.000 0.925 80 D HN 0.530 nan 8.370 nan 0.000 0.485 81 F N -3.949 116.033 119.950 0.054 0.000 2.856 81 F HA 0.336 4.864 4.527 0.002 0.000 0.338 81 F C 1.590 177.615 175.800 0.376 0.000 1.005 81 F CA -0.547 57.538 58.000 0.142 0.000 1.155 81 F CB -0.492 38.503 39.000 -0.008 0.000 1.010 81 F HN -0.221 nan 8.300 nan 0.000 0.587 82 F N 1.619 121.349 119.950 -0.366 0.000 2.416 82 F HA 0.342 4.870 4.527 0.002 0.000 0.296 82 F C 2.129 177.855 175.800 -0.124 0.000 1.099 82 F CA 0.690 58.590 58.000 -0.166 0.000 1.427 82 F CB -0.255 38.560 39.000 -0.307 0.000 1.079 82 F HN 0.309 nan 8.300 nan 0.000 0.536 83 G N 1.593 110.300 108.800 -0.154 0.000 2.556 83 G HA2 -0.427 3.534 3.960 0.002 0.000 0.283 83 G HA3 -0.427 3.534 3.960 0.002 0.000 0.283 83 G C -0.115 174.542 174.900 -0.404 0.000 1.177 83 G CA 0.473 45.156 45.100 -0.695 0.000 0.978 83 G HN 0.423 nan 8.290 nan 0.000 0.554 84 D N 0.969 121.088 120.400 -0.469 0.000 2.525 84 D HA 0.498 5.139 4.640 0.002 0.000 0.229 84 D C 1.074 177.410 176.300 0.060 0.000 1.202 84 D CA 0.842 54.779 54.000 -0.106 0.000 0.828 84 D CB -0.140 40.639 40.800 -0.036 0.000 1.008 84 D HN 0.839 nan 8.370 nan 0.000 0.493 85 G N 0.013 108.873 108.800 0.100 0.000 2.636 85 G HA2 0.165 4.126 3.960 0.002 0.000 0.246 85 G HA3 0.165 4.126 3.960 0.002 0.000 0.246 85 G C 1.069 176.107 174.900 0.229 0.000 1.216 85 G CA -0.713 44.510 45.100 0.205 0.000 0.854 85 G HN 0.265 nan 8.290 nan 0.000 0.572 86 L N -0.299 121.083 121.223 0.265 0.000 2.123 86 L HA -0.230 4.112 4.340 0.002 0.000 0.217 86 L C 2.448 179.493 176.870 0.291 0.000 1.081 86 L CA 1.453 56.479 54.840 0.311 0.000 0.772 86 L CB -0.304 41.913 42.059 0.264 0.000 0.890 86 L HN 0.577 nan 8.230 nan 0.000 0.437 87 F N 0.271 120.274 119.950 0.088 0.000 2.219 87 F HA -0.102 4.426 4.527 0.002 0.000 0.294 87 F C 2.325 178.129 175.800 0.007 0.000 1.086 87 F CA 1.494 59.528 58.000 0.056 0.000 1.330 87 F CB 0.020 39.077 39.000 0.095 0.000 1.047 87 F HN 0.024 nan 8.300 nan 0.000 0.495 88 T N -1.751 112.969 114.554 0.278 0.000 3.243 88 T HA 0.313 4.665 4.350 0.002 0.000 0.264 88 T C 0.125 174.752 174.700 -0.121 0.000 1.000 88 T CA 0.051 62.183 62.100 0.053 0.000 0.901 88 T CB -0.773 68.129 68.868 0.056 0.000 1.083 88 T HN 0.134 nan 8.240 nan 0.000 0.559 89 S N -0.187 115.459 115.700 -0.089 0.000 2.568 89 S HA 0.732 5.203 4.470 0.002 0.000 0.302 89 S C -0.749 173.701 174.600 -0.249 0.000 1.082 89 S CA -1.220 56.919 58.200 -0.101 0.000 1.009 89 S CB 0.885 64.161 63.200 0.126 0.000 1.069 89 S HN 0.484 nan 8.310 nan 0.000 0.500 90 W N 0.976 122.146 121.300 -0.216 0.000 2.184 90 W HA 0.347 5.008 4.660 0.002 0.000 0.338 90 W C 1.522 177.763 176.519 -0.462 0.000 1.257 90 W CA -0.463 56.636 57.345 -0.410 0.000 1.243 90 W CB 0.082 29.084 29.460 -0.762 0.000 1.122 90 W HN 0.739 nan 8.180 nan 0.000 0.585 91 T N 0.204 114.610 114.554 -0.246 0.000 2.962 91 T HA -0.227 4.125 4.350 0.002 0.000 0.270 91 T C 1.296 175.979 174.700 -0.029 0.000 1.088 91 T CA 1.562 63.422 62.100 -0.400 0.000 1.127 91 T CB -0.401 68.210 68.868 -0.427 0.000 0.883 91 T HN 0.536 nan 8.240 nan 0.000 0.493 92 H N 0.243 119.387 119.070 0.124 0.000 2.533 92 H HA 0.367 4.925 4.556 0.002 0.000 0.271 92 H C 0.172 175.591 175.328 0.152 0.000 1.000 92 H CA -0.126 55.994 56.048 0.119 0.000 1.149 92 H CB 0.068 29.867 29.762 0.062 0.000 1.375 92 H HN 0.348 nan 8.280 nan 0.000 0.582 93 E N 1.752 121.987 120.200 0.060 0.000 2.283 93 E HA 0.102 4.454 4.350 0.002 0.000 0.278 93 E C 0.582 177.313 176.600 0.218 0.000 1.027 93 E CA -0.506 55.985 56.400 0.153 0.000 0.843 93 E CB 1.765 31.559 29.700 0.157 0.000 1.062 93 E HN 0.211 nan 8.360 nan 0.000 0.401 94 K N 2.066 122.572 120.400 0.177 0.000 2.044 94 K HA -0.232 4.089 4.320 0.002 0.000 0.210 94 K C 1.398 178.094 176.600 0.160 0.000 1.049 94 K CA 1.642 58.023 56.287 0.157 0.000 0.927 94 K CB -0.084 32.488 32.500 0.119 0.000 0.713 94 K HN 0.475 nan 8.250 nan 0.000 0.443 95 N N -0.448 118.351 118.700 0.165 0.000 2.205 95 N HA -0.205 4.537 4.740 0.002 0.000 0.186 95 N C 1.427 177.040 175.510 0.172 0.000 1.015 95 N CA 1.056 54.199 53.050 0.155 0.000 0.862 95 N CB -0.110 38.472 38.487 0.159 0.000 0.986 95 N HN 0.295 nan 8.380 nan 0.000 0.429 96 W N 2.326 123.677 121.300 0.084 0.000 2.322 96 W HA -0.210 4.451 4.660 0.002 0.000 0.326 96 W C 2.451 179.039 176.519 0.115 0.000 1.224 96 W CA 1.505 58.900 57.345 0.084 0.000 1.257 96 W CB -0.489 28.995 29.460 0.040 0.000 1.174 96 W HN -0.174 nan 8.180 nan 0.000 0.460 97 K N 0.793 121.208 120.400 0.025 0.000 2.074 97 K HA -0.248 4.074 4.320 0.002 0.000 0.209 97 K C 2.184 178.674 176.600 -0.183 0.000 1.048 97 K CA 2.219 58.352 56.287 -0.257 0.000 0.926 97 K CB -0.528 32.041 32.500 0.114 0.000 0.713 97 K HN 0.111 nan 8.250 nan 0.000 0.444 98 K N -0.454 119.919 120.400 -0.046 0.000 1.978 98 K HA -0.169 4.152 4.320 0.002 0.000 0.214 98 K C 1.989 178.558 176.600 -0.051 0.000 1.049 98 K CA 1.718 57.995 56.287 -0.017 0.000 0.939 98 K CB -0.425 32.095 32.500 0.032 0.000 0.721 98 K HN 0.232 nan 8.250 nan 0.000 0.441 99 A N 0.217 123.008 122.820 -0.049 0.000 1.940 99 A HA -0.246 4.075 4.320 0.002 0.000 0.219 99 A C 1.958 179.485 177.584 -0.095 0.000 1.176 99 A CA 2.121 54.139 52.037 -0.032 0.000 0.631 99 A CB -0.968 18.057 19.000 0.042 0.000 0.814 99 A HN 0.660 nan 8.150 nan 0.000 0.446 100 H N 0.388 119.233 119.070 -0.375 0.000 2.267 100 H HA -0.134 4.423 4.556 0.002 0.000 0.297 100 H C 2.085 177.284 175.328 -0.215 0.000 1.080 100 H CA 2.228 58.028 56.048 -0.412 0.000 1.278 100 H CB -0.134 29.070 29.762 -0.929 0.000 1.365 100 H HN 0.404 nan 8.280 nan 0.000 0.489 101 N N 0.300 118.914 118.700 -0.145 0.000 2.104 101 N HA -0.149 4.592 4.740 0.002 0.000 0.190 101 N C 2.138 177.582 175.510 -0.111 0.000 1.024 101 N CA 1.607 54.596 53.050 -0.102 0.000 0.853 101 N CB -0.278 38.199 38.487 -0.017 0.000 1.008 101 N HN 0.462 nan 8.380 nan 0.000 0.424 102 I N 0.416 120.937 120.570 -0.082 0.000 2.286 102 I HA -0.190 3.981 4.170 0.002 0.000 0.248 102 I C 1.752 177.826 176.117 -0.072 0.000 1.115 102 I CA 0.919 62.192 61.300 -0.045 0.000 1.392 102 I CB 0.027 38.014 38.000 -0.021 0.000 1.065 102 I HN 0.058 nan 8.210 nan 0.000 0.418 103 L N -1.161 119.984 121.223 -0.130 0.000 2.515 103 L HA 0.027 4.368 4.340 0.002 0.000 0.223 103 L C 2.127 178.887 176.870 -0.183 0.000 1.079 103 L CA -0.121 54.617 54.840 -0.171 0.000 0.857 103 L CB -0.093 41.914 42.059 -0.087 0.000 1.050 103 L HN 0.157 nan 8.230 nan 0.000 0.476 104 L N 2.051 123.146 121.223 -0.213 0.000 2.051 104 L HA -0.152 4.189 4.340 0.002 0.000 0.214 104 L C -0.397 176.408 176.870 -0.109 0.000 1.076 104 L CA 2.317 57.058 54.840 -0.166 0.000 0.758 104 L CB -1.308 40.553 42.059 -0.330 0.000 0.890 104 L HN 0.136 nan 8.230 nan 0.000 0.433 105 P HA -0.081 nan 4.420 nan 0.000 0.225 105 P C 1.354 178.436 177.300 -0.363 0.000 1.148 105 P CA 1.071 64.043 63.100 -0.215 0.000 0.779 105 P CB -0.063 31.527 31.700 -0.183 0.000 0.780 106 S N -1.212 114.149 115.700 -0.566 0.000 2.603 106 S HA 0.066 4.538 4.470 0.002 0.000 0.229 106 S C 0.626 174.803 174.600 -0.705 0.000 0.972 106 S CA 0.578 58.328 58.200 -0.751 0.000 0.935 106 S CB -0.644 61.967 63.200 -0.982 0.000 0.769 106 S HN 0.156 nan 8.310 nan 0.000 0.536 107 F N 1.200 121.147 119.950 -0.006 0.000 2.772 107 F HA 0.280 4.809 4.527 0.002 0.000 0.316 107 F C 1.023 176.857 175.800 0.056 0.000 1.114 107 F CA -0.906 57.158 58.000 0.107 0.000 1.191 107 F CB -0.265 38.789 39.000 0.090 0.000 1.065 107 F HN -0.027 nan 8.300 nan 0.000 0.534 108 S N -0.088 115.660 115.700 0.081 0.000 2.584 108 S HA 0.069 4.541 4.470 0.002 0.000 0.270 108 S C 1.261 175.874 174.600 0.022 0.000 1.346 108 S CA -0.575 57.644 58.200 0.033 0.000 1.018 108 S CB 1.020 64.198 63.200 -0.037 0.000 0.899 108 S HN 0.176 nan 8.310 nan 0.000 0.542 109 Q N 0.535 120.345 119.800 0.016 0.000 2.170 109 Q HA -0.139 4.202 4.340 0.002 0.000 0.203 109 Q C 2.108 178.040 176.000 -0.114 0.000 0.976 109 Q CA 1.558 57.361 55.803 0.000 0.000 0.858 109 Q CB -0.706 28.052 28.738 0.035 0.000 0.907 109 Q HN 0.909 nan 8.270 nan 0.000 0.433 110 Q N 0.852 120.578 119.800 -0.123 0.000 2.002 110 Q HA -0.121 4.221 4.340 0.002 0.000 0.204 110 Q C 1.962 177.818 176.000 -0.240 0.000 0.988 110 Q CA 2.257 57.956 55.803 -0.174 0.000 0.843 110 Q CB -0.658 28.002 28.738 -0.131 0.000 0.908 110 Q HN 0.316 nan 8.270 nan 0.000 0.420 111 A N 0.257 122.926 122.820 -0.251 0.000 1.892 111 A HA -0.255 4.067 4.320 0.002 0.000 0.218 111 A C 2.080 179.314 177.584 -0.583 0.000 1.188 111 A CA 2.237 54.006 52.037 -0.445 0.000 0.631 111 A CB -0.725 18.032 19.000 -0.406 0.000 0.822 111 A HN 0.496 nan 8.150 nan 0.000 0.447 112 M N -0.320 119.160 119.600 -0.201 0.000 2.082 112 M HA -0.196 4.285 4.480 0.002 0.000 0.258 112 M C 1.975 178.226 176.300 -0.082 0.000 1.069 112 M CA 1.947 57.271 55.300 0.040 0.000 1.102 112 M CB -1.285 31.391 32.600 0.127 0.000 1.336 112 M HN 0.438 nan 8.290 nan 0.000 0.404 113 K N -0.550 119.637 120.400 -0.355 0.000 2.160 113 K HA -0.129 4.192 4.320 0.002 0.000 0.206 113 K C 2.032 178.513 176.600 -0.198 0.000 1.047 113 K CA 1.321 57.300 56.287 -0.514 0.000 0.930 113 K CB -0.509 31.594 32.500 -0.661 0.000 0.720 113 K HN 0.524 nan 8.250 nan 0.000 0.450 114 G N -0.090 108.571 108.800 -0.232 0.000 2.430 114 G HA2 -0.196 3.766 3.960 0.002 0.000 0.216 114 G HA3 -0.196 3.766 3.960 0.002 0.000 0.216 114 G C 1.022 175.898 174.900 -0.040 0.000 1.146 114 G CA 0.348 45.342 45.100 -0.176 0.000 0.793 114 G HN 0.184 nan 8.290 nan 0.000 0.537 115 Y N 0.240 120.583 120.300 0.073 0.000 2.293 115 Y HA -0.041 4.511 4.550 0.002 0.000 0.291 115 Y C 2.490 178.472 175.900 0.136 0.000 1.137 115 Y CA 0.340 58.510 58.100 0.116 0.000 1.202 115 Y CB -0.905 37.650 38.460 0.159 0.000 0.990 115 Y HN 0.336 nan 8.280 nan 0.000 0.537 116 H N 0.212 119.432 119.070 0.251 0.000 2.265 116 H HA -0.262 4.295 4.556 0.002 0.000 0.293 116 H C 2.235 177.674 175.328 0.185 0.000 1.089 116 H CA 1.856 58.070 56.048 0.277 0.000 1.244 116 H CB -0.196 29.779 29.762 0.356 0.000 1.355 116 H HN 0.326 nan 8.280 nan 0.000 0.485 117 A N 1.063 124.014 122.820 0.218 0.000 1.917 117 A HA -0.220 4.101 4.320 0.002 0.000 0.219 117 A C 2.757 180.371 177.584 0.049 0.000 1.182 117 A CA 2.216 54.327 52.037 0.124 0.000 0.633 117 A CB -0.827 18.249 19.000 0.126 0.000 0.819 117 A HN 0.526 nan 8.150 nan 0.000 0.448 118 M N -1.447 118.205 119.600 0.086 0.000 2.296 118 M HA -0.043 4.438 4.480 0.002 0.000 0.265 118 M C 2.255 178.586 176.300 0.052 0.000 1.064 118 M CA 1.194 56.545 55.300 0.085 0.000 1.109 118 M CB -0.327 32.359 32.600 0.142 0.000 1.396 118 M HN 0.415 nan 8.290 nan 0.000 0.430 119 M N -0.725 118.879 119.600 0.005 0.000 2.254 119 M HA -0.122 4.360 4.480 0.002 0.000 0.265 119 M C 2.076 178.313 176.300 -0.106 0.000 1.066 119 M CA 1.015 56.280 55.300 -0.057 0.000 1.123 119 M CB -0.157 32.376 32.600 -0.112 0.000 1.388 119 M HN 0.100 nan 8.290 nan 0.000 0.425 120 V N 0.440 120.256 119.914 -0.163 0.000 2.427 120 V HA -0.278 3.844 4.120 0.002 0.000 0.248 120 V C 2.107 178.165 176.094 -0.061 0.000 1.051 120 V CA 1.839 64.063 62.300 -0.126 0.000 1.048 120 V CB -0.713 31.043 31.823 -0.113 0.000 0.666 120 V HN 0.505 nan 8.190 nan 0.000 0.456 121 D N 0.500 120.885 120.400 -0.025 0.000 2.103 121 D HA -0.198 4.444 4.640 0.002 0.000 0.190 121 D C 2.057 178.353 176.300 -0.006 0.000 0.997 121 D CA 1.739 55.738 54.000 -0.002 0.000 0.833 121 D CB 0.006 40.823 40.800 0.030 0.000 0.961 121 D HN 0.297 nan 8.370 nan 0.000 0.447 122 I N 1.289 121.875 120.570 0.027 0.000 2.394 122 I HA -0.159 4.012 4.170 0.002 0.000 0.251 122 I C 2.660 178.761 176.117 -0.028 0.000 1.136 122 I CA 0.683 62.023 61.300 0.065 0.000 1.425 122 I CB -1.626 36.461 38.000 0.146 0.000 1.079 122 I HN -0.027 nan 8.210 nan 0.000 0.425 123 A N 1.044 123.829 122.820 -0.059 0.000 1.858 123 A HA -0.139 4.182 4.320 0.002 0.000 0.216 123 A C 2.567 180.044 177.584 -0.179 0.000 1.190 123 A CA 1.855 53.829 52.037 -0.106 0.000 0.617 123 A CB -1.015 17.933 19.000 -0.087 0.000 0.827 123 A HN 0.215 nan 8.150 nan 0.000 0.443 124 V N 0.173 119.995 119.914 -0.153 0.000 2.252 124 V HA -0.392 3.730 4.120 0.002 0.000 0.249 124 V C 2.673 178.597 176.094 -0.283 0.000 1.056 124 V CA 2.434 64.623 62.300 -0.184 0.000 1.022 124 V CB -1.087 30.662 31.823 -0.123 0.000 0.641 124 V HN 0.647 nan 8.190 nan 0.000 0.445 125 Q N -0.918 118.691 119.800 -0.319 0.000 2.133 125 Q HA -0.286 4.055 4.340 0.002 0.000 0.208 125 Q C 2.271 177.715 176.000 -0.926 0.000 0.991 125 Q CA 2.239 57.726 55.803 -0.528 0.000 0.867 125 Q CB -0.339 28.126 28.738 -0.454 0.000 0.911 125 Q HN 0.622 nan 8.270 nan 0.000 0.417 126 L N -0.301 120.333 121.223 -0.983 0.000 2.023 126 L HA -0.122 4.219 4.340 0.002 0.000 0.205 126 L C 2.160 178.517 176.870 -0.855 0.000 1.073 126 L CA 1.135 55.315 54.840 -1.099 0.000 0.745 126 L CB -0.354 41.248 42.059 -0.761 0.000 0.900 126 L HN -0.053 nan 8.230 nan 0.000 0.435 127 V N 0.007 119.611 119.914 -0.516 0.000 2.324 127 V HA -0.367 3.755 4.120 0.002 0.000 0.250 127 V C 2.596 178.646 176.094 -0.072 0.000 1.060 127 V CA 2.217 64.415 62.300 -0.169 0.000 1.042 127 V CB -0.775 30.959 31.823 -0.149 0.000 0.650 127 V HN 0.577 nan 8.190 nan 0.000 0.450 128 Q N -0.232 119.435 119.800 -0.221 0.000 1.993 128 Q HA -0.280 4.062 4.340 0.002 0.000 0.202 128 Q C 2.457 178.389 176.000 -0.114 0.000 0.984 128 Q CA 2.041 57.751 55.803 -0.155 0.000 0.837 128 Q CB -0.338 28.279 28.738 -0.201 0.000 0.902 128 Q HN 0.573 nan 8.270 nan 0.000 0.423 129 K N -0.096 120.155 120.400 -0.249 0.000 2.107 129 K HA -0.223 4.098 4.320 0.002 0.000 0.211 129 K C 1.688 178.369 176.600 0.135 0.000 1.049 129 K CA 1.833 58.054 56.287 -0.111 0.000 0.927 129 K CB -0.096 32.301 32.500 -0.173 0.000 0.714 129 K HN 0.274 nan 8.250 nan 0.000 0.452 130 W N 1.323 122.560 121.300 -0.105 0.000 2.476 130 W HA -0.000 4.661 4.660 0.002 0.000 0.281 130 W C 1.951 178.505 176.519 0.059 0.000 1.230 130 W CA 0.184 57.448 57.345 -0.135 0.000 1.287 130 W CB -0.601 28.572 29.460 -0.478 0.000 1.108 130 W HN 0.158 nan 8.180 nan 0.000 0.567 131 E N 0.311 120.749 120.200 0.398 0.000 2.204 131 E HA -0.137 4.215 4.350 0.002 0.000 0.195 131 E C 1.657 178.339 176.600 0.137 0.000 0.990 131 E CA 1.019 57.585 56.400 0.276 0.000 0.821 131 E CB -0.215 29.560 29.700 0.126 0.000 0.750 131 E HN 0.384 nan 8.360 nan 0.000 0.477 132 R N 0.124 120.683 120.500 0.098 0.000 2.359 132 R HA 0.238 4.580 4.340 0.002 0.000 0.231 132 R C 0.392 176.715 176.300 0.039 0.000 0.913 132 R CA -0.140 55.988 56.100 0.046 0.000 1.075 132 R CB 0.327 30.635 30.300 0.014 0.000 1.087 132 R HN 0.012 nan 8.270 nan 0.000 0.515 133 L N 2.507 123.760 121.223 0.051 0.000 2.319 133 L HA 0.148 4.489 4.340 0.002 0.000 0.280 133 L C 0.162 177.031 176.870 -0.002 0.000 1.099 133 L CA -0.439 54.408 54.840 0.010 0.000 0.828 133 L CB 0.457 42.500 42.059 -0.026 0.000 1.150 133 L HN 0.093 nan 8.230 nan 0.000 0.442 134 N N 2.060 120.755 118.700 -0.008 0.000 2.453 134 N HA 0.019 4.760 4.740 0.002 0.000 0.253 134 N C 0.928 176.426 175.510 -0.020 0.000 1.252 134 N CA 0.241 53.286 53.050 -0.009 0.000 0.917 134 N CB 1.204 39.688 38.487 -0.005 0.000 1.117 134 N HN 0.736 nan 8.380 nan 0.000 0.442 135 A N 1.261 124.070 122.820 -0.018 0.000 2.032 135 A HA -0.208 4.113 4.320 0.002 0.000 0.221 135 A C 1.460 179.024 177.584 -0.033 0.000 1.165 135 A CA 1.716 53.736 52.037 -0.028 0.000 0.645 135 A CB -0.419 18.569 19.000 -0.019 0.000 0.807 135 A HN 0.838 nan 8.150 nan 0.000 0.453 136 D N -0.480 119.908 120.400 -0.019 0.000 2.363 136 D HA -0.026 4.616 4.640 0.002 0.000 0.226 136 D C 0.316 176.618 176.300 0.003 0.000 1.020 136 D CA 0.365 54.359 54.000 -0.009 0.000 0.892 136 D CB -0.013 40.788 40.800 0.002 0.000 0.900 136 D HN 0.603 nan 8.370 nan 0.000 0.531 137 E N 0.066 120.256 120.200 -0.016 0.000 2.249 137 E HA 0.314 4.665 4.350 0.002 0.000 0.263 137 E C -0.111 176.463 176.600 -0.042 0.000 0.950 137 E CA -0.832 55.568 56.400 -0.001 0.000 0.827 137 E CB 1.459 31.132 29.700 -0.045 0.000 1.220 137 E HN 0.302 nan 8.360 nan 0.000 0.411 138 H N -0.461 118.486 119.070 -0.205 0.000 2.946 138 H HA 0.502 5.059 4.556 0.002 0.000 0.365 138 H C -1.050 174.110 175.328 -0.280 0.000 1.197 138 H CA -1.035 54.824 56.048 -0.315 0.000 1.131 138 H CB 0.517 30.073 29.762 -0.343 0.000 1.849 138 H HN 0.354 nan 8.280 nan 0.000 0.555 139 I N 1.453 121.783 120.570 -0.400 0.000 2.353 139 I HA 0.098 4.270 4.170 0.002 0.000 0.293 139 I C 0.193 176.101 176.117 -0.348 0.000 0.992 139 I CA -0.366 60.641 61.300 -0.489 0.000 1.268 139 I CB 1.241 38.730 38.000 -0.851 0.000 1.387 139 I HN 0.441 nan 8.210 nan 0.000 0.478 140 E N 5.947 125.988 120.200 -0.265 0.000 1.986 140 E HA 0.125 4.476 4.350 0.002 0.000 0.264 140 E C 0.815 177.327 176.600 -0.147 0.000 1.023 140 E CA -0.258 56.028 56.400 -0.190 0.000 0.834 140 E CB 1.174 30.797 29.700 -0.129 0.000 1.111 140 E HN 0.479 nan 8.360 nan 0.000 0.417 141 V N 4.118 123.869 119.914 -0.273 0.000 2.252 141 V HA -0.237 3.884 4.120 0.002 0.000 0.249 141 V C -0.812 175.278 176.094 -0.008 0.000 1.056 141 V CA 1.890 64.089 62.300 -0.170 0.000 1.022 141 V CB -1.279 30.294 31.823 -0.417 0.000 0.641 141 V HN 0.495 nan 8.190 nan 0.000 0.445 142 P HA -0.132 nan 4.420 nan 0.000 0.215 142 P C 1.512 178.818 177.300 0.010 0.000 1.153 142 P CA 1.368 64.462 63.100 -0.009 0.000 0.853 142 P CB -0.008 31.664 31.700 -0.047 0.000 0.788 143 E N -0.662 119.536 120.200 -0.003 0.000 2.077 143 E HA -0.159 4.192 4.350 0.002 0.000 0.193 143 E C 1.748 178.357 176.600 0.015 0.000 0.989 143 E CA 1.239 57.639 56.400 0.000 0.000 0.800 143 E CB -0.871 28.820 29.700 -0.015 0.000 0.746 143 E HN 0.256 nan 8.360 nan 0.000 0.452 144 D N -0.685 119.763 120.400 0.081 0.000 2.162 144 D HA -0.059 4.583 4.640 0.002 0.000 0.203 144 D C 1.745 178.122 176.300 0.130 0.000 0.967 144 D CA 0.669 54.765 54.000 0.160 0.000 0.840 144 D CB -0.024 41.021 40.800 0.409 0.000 0.972 144 D HN 0.095 nan 8.370 nan 0.000 0.482 145 M N 0.504 120.186 119.600 0.138 0.000 2.108 145 M HA -0.104 4.377 4.480 0.002 0.000 0.261 145 M C 2.134 178.486 176.300 0.086 0.000 1.066 145 M CA 1.191 56.563 55.300 0.120 0.000 1.107 145 M CB -1.469 31.202 32.600 0.119 0.000 1.356 145 M HN -0.059 nan 8.290 nan 0.000 0.406 146 T N 0.206 114.797 114.554 0.061 0.000 2.788 146 T HA -0.120 4.232 4.350 0.002 0.000 0.268 146 T C 2.009 176.691 174.700 -0.030 0.000 1.044 146 T CA 1.140 63.286 62.100 0.077 0.000 1.139 146 T CB -0.150 68.766 68.868 0.079 0.000 0.867 146 T HN 0.377 nan 8.240 nan 0.000 0.454 147 R N 0.252 120.656 120.500 -0.160 0.000 2.073 147 R HA -0.018 4.323 4.340 0.002 0.000 0.234 147 R C 2.460 178.542 176.300 -0.364 0.000 1.134 147 R CA 1.211 57.045 56.100 -0.443 0.000 0.952 147 R CB -0.622 29.118 30.300 -0.934 0.000 0.850 147 R HN 0.305 nan 8.270 nan 0.000 0.433 148 L N 0.801 121.972 121.223 -0.085 0.000 1.976 148 L HA -0.191 4.150 4.340 0.002 0.000 0.209 148 L C 2.457 179.403 176.870 0.126 0.000 1.071 148 L CA 2.339 57.279 54.840 0.165 0.000 0.746 148 L CB -0.686 41.502 42.059 0.215 0.000 0.890 148 L HN 0.295 nan 8.230 nan 0.000 0.432 149 T N -1.908 112.723 114.554 0.129 0.000 2.788 149 T HA -0.251 4.100 4.350 0.002 0.000 0.268 149 T C 1.867 176.672 174.700 0.176 0.000 1.044 149 T CA 1.591 63.805 62.100 0.190 0.000 1.139 149 T CB -0.825 68.178 68.868 0.224 0.000 0.867 149 T HN 0.319 nan 8.240 nan 0.000 0.454 150 L N 1.506 122.738 121.223 0.015 0.000 2.056 150 L HA 0.022 4.363 4.340 0.002 0.000 0.207 150 L C 1.979 178.854 176.870 0.009 0.000 1.078 150 L CA 1.892 56.573 54.840 -0.265 0.000 0.749 150 L CB -0.613 41.025 42.059 -0.702 0.000 0.901 150 L HN 0.067 nan 8.230 nan 0.000 0.433 151 D N -1.241 119.220 120.400 0.102 0.000 2.117 151 D HA -0.156 4.485 4.640 0.002 0.000 0.198 151 D C 2.112 178.561 176.300 0.247 0.000 0.982 151 D CA 1.738 55.889 54.000 0.252 0.000 0.828 151 D CB -0.287 40.631 40.800 0.197 0.000 0.967 151 D HN 0.316 nan 8.370 nan 0.000 0.464 152 T N 0.698 115.384 114.554 0.219 0.000 2.684 152 T HA -0.171 4.180 4.350 0.002 0.000 0.267 152 T C 1.872 176.760 174.700 0.313 0.000 1.036 152 T CA 0.695 62.938 62.100 0.238 0.000 1.148 152 T CB -0.268 68.731 68.868 0.218 0.000 0.863 152 T HN 0.059 nan 8.240 nan 0.000 0.436 153 I N 1.472 122.239 120.570 0.329 0.000 2.439 153 I HA 0.084 4.256 4.170 0.002 0.000 0.251 153 I C 2.389 178.736 176.117 0.383 0.000 1.139 153 I CA 0.740 62.231 61.300 0.318 0.000 1.438 153 I CB -0.931 37.232 38.000 0.272 0.000 1.085 153 I HN 0.243 nan 8.210 nan 0.000 0.427 154 G N 0.126 109.188 108.800 0.437 0.000 2.408 154 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 154 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 154 G C 1.558 176.632 174.900 0.289 0.000 1.150 154 G CA 0.963 46.337 45.100 0.457 0.000 0.776 154 G HN 0.425 nan 8.290 nan 0.000 0.542 155 L N 0.115 121.468 121.223 0.216 0.000 2.145 155 L HA 0.178 4.520 4.340 0.002 0.000 0.201 155 L C 2.709 179.667 176.870 0.146 0.000 1.075 155 L CA 1.311 56.239 54.840 0.145 0.000 0.773 155 L CB -0.653 41.478 42.059 0.120 0.000 0.936 155 L HN 0.191 nan 8.230 nan 0.000 0.451 156 C N 0.211 119.609 119.300 0.164 0.000 2.446 156 C HA 0.030 4.491 4.460 0.002 0.000 0.277 156 C C 2.673 177.656 174.990 -0.013 0.000 1.275 156 C CA 0.743 59.843 59.018 0.136 0.000 1.727 156 C CB -1.796 26.014 27.740 0.116 0.000 2.010 156 C HN 0.746 nan 8.230 nan 0.000 0.486 157 G N -1.143 107.570 108.800 -0.144 0.000 2.441 157 G HA2 0.047 4.008 3.960 0.002 0.000 0.212 157 G HA3 0.047 4.008 3.960 0.002 0.000 0.212 157 G C 0.945 175.391 174.900 -0.758 0.000 1.164 157 G CA 0.526 45.276 45.100 -0.583 0.000 0.811 157 G HN 0.525 nan 8.290 nan 0.000 0.535 158 F N -0.507 119.448 119.950 0.009 0.000 2.772 158 F HA 0.356 4.884 4.527 0.002 0.000 0.316 158 F C 0.964 176.783 175.800 0.032 0.000 1.114 158 F CA -0.800 57.201 58.000 0.002 0.000 1.191 158 F CB 0.187 39.173 39.000 -0.022 0.000 1.065 158 F HN 0.024 nan 8.300 nan 0.000 0.534 159 N N 0.969 119.758 118.700 0.149 0.000 2.696 159 N HA -0.318 4.424 4.740 0.002 0.000 0.249 159 N C -0.869 174.706 175.510 0.108 0.000 1.090 159 N CA 0.567 53.680 53.050 0.105 0.000 0.716 159 N CB -1.453 37.077 38.487 0.071 0.000 1.020 159 N HN 0.493 nan 8.380 nan 0.000 0.548 160 Y N 0.111 120.379 120.300 -0.054 0.000 2.487 160 Y HA 0.605 5.157 4.550 0.002 0.000 0.337 160 Y C 0.160 175.887 175.900 -0.289 0.000 1.076 160 Y CA -0.911 57.059 58.100 -0.217 0.000 1.115 160 Y CB 1.114 39.344 38.460 -0.382 0.000 1.235 160 Y HN 0.015 nan 8.280 nan 0.000 0.468 161 R N 5.413 125.366 120.500 -0.911 0.000 2.371 161 R HA 0.234 4.576 4.340 0.002 0.000 0.312 161 R C -0.458 175.464 176.300 -0.629 0.000 0.980 161 R CA -0.396 55.376 56.100 -0.546 0.000 0.867 161 R CB 0.478 30.595 30.300 -0.306 0.000 1.163 161 R HN 0.725 nan 8.270 nan 0.000 0.492 162 F N 1.001 120.890 119.950 -0.102 0.000 2.604 162 F HA -0.027 4.502 4.527 0.002 0.000 0.298 162 F C 0.672 176.557 175.800 0.140 0.000 1.131 162 F CA 0.012 58.043 58.000 0.051 0.000 1.457 162 F CB -0.042 38.883 39.000 -0.125 0.000 1.095 162 F HN 0.478 nan 8.300 nan 0.000 0.574 163 N N 0.578 119.410 118.700 0.220 0.000 2.669 163 N HA -0.210 4.531 4.740 0.002 0.000 0.266 163 N C 1.026 176.723 175.510 0.311 0.000 1.024 163 N CA 0.793 54.019 53.050 0.294 0.000 0.766 163 N CB -0.986 37.606 38.487 0.174 0.000 0.898 163 N HN 0.175 nan 8.380 nan 0.000 0.548 164 S N -0.852 114.950 115.700 0.170 0.000 2.453 164 S HA 0.054 4.525 4.470 0.002 0.000 0.231 164 S C 1.255 175.753 174.600 -0.171 0.000 1.005 164 S CA 0.402 58.582 58.200 -0.034 0.000 0.949 164 S CB 0.022 63.074 63.200 -0.247 0.000 0.774 164 S HN 0.449 nan 8.310 nan 0.000 0.510 165 F N -0.352 119.637 119.950 0.065 0.000 2.710 165 F HA 0.194 4.722 4.527 0.002 0.000 0.298 165 F C 0.844 176.520 175.800 -0.206 0.000 1.137 165 F CA 0.154 58.095 58.000 -0.098 0.000 1.444 165 F CB -0.305 38.576 39.000 -0.198 0.000 1.111 165 F HN 0.226 nan 8.300 nan 0.000 0.580 166 Y N 0.041 120.434 120.300 0.154 0.000 2.495 166 Y HA 0.278 4.829 4.550 0.002 0.000 0.293 166 Y C 0.264 176.197 175.900 0.055 0.000 1.186 166 Y CA -0.175 57.981 58.100 0.093 0.000 1.266 166 Y CB -0.172 38.331 38.460 0.072 0.000 1.101 166 Y HN -0.232 nan 8.280 nan 0.000 0.517 167 R N 0.536 121.115 120.500 0.131 0.000 2.575 167 R HA 0.155 4.496 4.340 0.002 0.000 0.293 167 R C 0.007 176.329 176.300 0.037 0.000 0.983 167 R CA -0.399 55.744 56.100 0.071 0.000 0.887 167 R CB 1.158 31.488 30.300 0.051 0.000 1.184 167 R HN 0.225 nan 8.270 nan 0.000 0.445 168 D N 1.498 121.914 120.400 0.028 0.000 2.350 168 D HA -0.037 4.604 4.640 0.002 0.000 0.213 168 D C -0.144 176.158 176.300 0.004 0.000 1.031 168 D CA 0.507 54.516 54.000 0.015 0.000 0.861 168 D CB 0.891 41.699 40.800 0.013 0.000 0.926 168 D HN 0.365 nan 8.370 nan 0.000 0.520 169 Q N 0.478 120.280 119.800 0.003 0.000 2.495 169 Q HA 0.447 4.789 4.340 0.002 0.000 0.283 169 Q C -2.661 173.340 176.000 0.001 0.000 1.097 169 Q CA -1.933 53.869 55.803 -0.001 0.000 0.836 169 Q CB 1.948 30.685 28.738 -0.002 0.000 1.426 169 Q HN -0.015 nan 8.270 nan 0.000 0.459 170 P HA 0.011 nan 4.420 nan 0.000 0.275 170 P C -0.722 176.611 177.300 0.055 0.000 1.227 170 P CA -0.165 62.950 63.100 0.025 0.000 0.781 170 P CB 0.349 32.066 31.700 0.028 0.000 0.906 171 H N 4.893 123.951 119.070 -0.020 0.000 3.094 171 H HA -0.041 4.516 4.556 0.002 0.000 0.320 171 H C -1.280 174.073 175.328 0.040 0.000 1.000 171 H CA -0.773 55.284 56.048 0.015 0.000 1.413 171 H CB 0.257 30.005 29.762 -0.023 0.000 1.405 171 H HN 0.266 nan 8.280 nan 0.000 0.586 172 P HA -0.274 nan 4.420 nan 0.000 0.222 172 P C 1.573 178.992 177.300 0.199 0.000 1.157 172 P CA 1.543 64.704 63.100 0.101 0.000 0.905 172 P CB -0.266 31.453 31.700 0.031 0.000 0.792 173 F N -0.154 119.949 119.950 0.256 0.000 2.063 173 F HA -0.278 4.250 4.527 0.002 0.000 0.298 173 F C 2.132 177.907 175.800 -0.041 0.000 1.109 173 F CA 1.415 59.429 58.000 0.024 0.000 1.212 173 F CB -0.490 38.385 39.000 -0.207 0.000 0.973 173 F HN -0.213 nan 8.300 nan 0.000 0.480 174 I N 0.000 120.732 120.570 0.270 0.000 2.163 174 I HA -0.306 3.866 4.170 0.002 0.000 0.243 174 I C 2.340 178.517 176.117 0.100 0.000 1.085 174 I CA 2.012 63.412 61.300 0.166 0.000 1.347 174 I CB -2.067 35.985 38.000 0.087 0.000 1.044 174 I HN 0.193 nan 8.210 nan 0.000 0.408 175 T N 0.667 115.261 114.554 0.067 0.000 2.788 175 T HA -0.114 4.238 4.350 0.002 0.000 0.268 175 T C 2.170 176.864 174.700 -0.010 0.000 1.044 175 T CA 1.679 63.794 62.100 0.024 0.000 1.139 175 T CB -0.158 68.719 68.868 0.015 0.000 0.867 175 T HN 0.283 nan 8.240 nan 0.000 0.454 176 S N 0.965 116.636 115.700 -0.047 0.000 2.357 176 S HA 0.073 4.544 4.470 0.002 0.000 0.221 176 S C 1.999 176.517 174.600 -0.136 0.000 1.031 176 S CA 0.751 58.879 58.200 -0.119 0.000 0.982 176 S CB -0.378 62.700 63.200 -0.204 0.000 0.853 176 S HN 0.418 nan 8.310 nan 0.000 0.458 177 M N 1.692 121.229 119.600 -0.106 0.000 2.110 177 M HA -0.168 4.313 4.480 0.002 0.000 0.257 177 M C 1.960 178.276 176.300 0.027 0.000 1.071 177 M CA 1.834 57.122 55.300 -0.021 0.000 1.096 177 M CB -0.553 32.158 32.600 0.186 0.000 1.300 177 M HN 0.179 nan 8.290 nan 0.000 0.411 178 V N 0.345 120.288 119.914 0.049 0.000 2.392 178 V HA -0.301 3.821 4.120 0.002 0.000 0.249 178 V C 2.481 178.589 176.094 0.024 0.000 1.059 178 V CA 2.103 64.430 62.300 0.045 0.000 1.051 178 V CB -0.966 30.880 31.823 0.040 0.000 0.658 178 V HN 0.516 nan 8.190 nan 0.000 0.455 179 R N -0.496 120.007 120.500 0.004 0.000 2.115 179 R HA -0.042 4.299 4.340 0.002 0.000 0.226 179 R C 2.346 178.671 176.300 0.041 0.000 1.100 179 R CA 1.249 57.351 56.100 0.004 0.000 0.980 179 R CB -0.332 29.963 30.300 -0.009 0.000 0.875 179 R HN 0.533 nan 8.270 nan 0.000 0.445 180 A N 0.689 123.531 122.820 0.036 0.000 1.969 180 A HA -0.089 4.232 4.320 0.002 0.000 0.218 180 A C 2.042 179.802 177.584 0.293 0.000 1.169 180 A CA 0.937 53.071 52.037 0.161 0.000 0.635 180 A CB -0.282 18.489 19.000 -0.382 0.000 0.810 180 A HN 0.208 nan 8.150 nan 0.000 0.445 181 L N -0.379 120.942 121.223 0.163 0.000 2.044 181 L HA -0.147 4.194 4.340 0.002 0.000 0.205 181 L C 2.523 179.423 176.870 0.049 0.000 1.075 181 L CA 1.576 56.497 54.840 0.135 0.000 0.747 181 L CB -0.666 41.447 42.059 0.089 0.000 0.903 181 L HN 0.547 nan 8.230 nan 0.000 0.435 182 D N 0.537 120.946 120.400 0.016 0.000 2.133 182 D HA -0.294 4.348 4.640 0.002 0.000 0.195 182 D C 1.908 178.149 176.300 -0.097 0.000 0.997 182 D CA 1.893 55.872 54.000 -0.035 0.000 0.840 182 D CB 0.231 41.012 40.800 -0.031 0.000 0.947 182 D HN 0.314 nan 8.370 nan 0.000 0.452 183 E N 0.910 121.037 120.200 -0.121 0.000 2.031 183 E HA -0.123 4.229 4.350 0.002 0.000 0.193 183 E C 2.048 178.394 176.600 -0.423 0.000 0.994 183 E CA 2.019 58.228 56.400 -0.318 0.000 0.800 183 E CB -0.727 28.694 29.700 -0.465 0.000 0.752 183 E HN 0.305 nan 8.360 nan 0.000 0.447 184 A N 0.673 123.344 122.820 -0.249 0.000 1.940 184 A HA -0.204 4.117 4.320 0.002 0.000 0.219 184 A C 2.397 179.876 177.584 -0.176 0.000 1.176 184 A CA 1.980 53.897 52.037 -0.200 0.000 0.631 184 A CB -0.665 18.426 19.000 0.153 0.000 0.814 184 A HN 0.492 nan 8.150 nan 0.000 0.446 185 M N -0.931 118.609 119.600 -0.099 0.000 2.160 185 M HA -0.105 4.376 4.480 0.002 0.000 0.264 185 M C 1.936 178.171 176.300 -0.109 0.000 1.073 185 M CA 1.416 56.682 55.300 -0.057 0.000 1.142 185 M CB -0.341 32.239 32.600 -0.033 0.000 1.358 185 M HN 0.441 nan 8.290 nan 0.000 0.422 186 N N 1.519 120.119 118.700 -0.168 0.000 2.043 186 N HA -0.205 4.536 4.740 0.002 0.000 0.193 186 N C 1.435 176.798 175.510 -0.245 0.000 1.037 186 N CA 1.925 54.864 53.050 -0.185 0.000 0.851 186 N CB -0.408 37.958 38.487 -0.202 0.000 1.027 186 N HN 0.523 nan 8.380 nan 0.000 0.422 187 K N 0.913 121.071 120.400 -0.404 0.000 2.515 187 K HA -0.017 4.304 4.320 0.002 0.000 0.196 187 K C 1.977 178.398 176.600 -0.299 0.000 1.038 187 K CA 0.519 56.511 56.287 -0.492 0.000 0.967 187 K CB -0.250 31.792 32.500 -0.762 0.000 0.780 187 K HN 0.093 nan 8.250 nan 0.000 0.483 188 L N 1.185 122.334 121.223 -0.123 0.000 2.042 188 L HA -0.204 4.138 4.340 0.002 0.000 0.210 188 L C 2.167 179.106 176.870 0.115 0.000 1.076 188 L CA 1.661 56.607 54.840 0.176 0.000 0.749 188 L CB -0.199 41.970 42.059 0.182 0.000 0.893 188 L HN 0.336 nan 8.230 nan 0.000 0.432 189 Q N -0.576 119.242 119.800 0.031 0.000 2.360 189 Q HA -0.011 4.331 4.340 0.002 0.000 0.202 189 Q C 0.456 176.460 176.000 0.007 0.000 0.915 189 Q CA -0.123 55.704 55.803 0.041 0.000 0.943 189 Q CB 0.193 28.950 28.738 0.031 0.000 1.064 189 Q HN 0.405 nan 8.270 nan 0.000 0.511 190 R N 0.893 121.355 120.500 -0.063 0.000 2.893 190 R HA 0.462 4.804 4.340 0.002 0.000 0.243 190 R C -0.544 175.764 176.300 0.013 0.000 1.481 190 R CA -0.218 55.826 56.100 -0.093 0.000 1.250 190 R CB 0.175 30.241 30.300 -0.390 0.000 1.213 190 R HN -0.114 nan 8.270 nan 0.000 0.609 191 A N 3.728 126.589 122.820 0.069 0.000 2.511 191 A HA 0.072 4.393 4.320 0.002 0.000 0.242 191 A C -0.093 177.570 177.584 0.131 0.000 1.069 191 A CA 0.116 52.206 52.037 0.090 0.000 0.763 191 A CB -0.356 18.689 19.000 0.074 0.000 1.001 191 A HN 1.040 nan 8.150 nan 0.000 0.498 192 N N -0.168 118.604 118.700 0.119 0.000 2.725 192 N HA -0.115 4.627 4.740 0.002 0.000 0.256 192 N C -2.548 173.087 175.510 0.207 0.000 1.087 192 N CA 0.572 53.698 53.050 0.126 0.000 0.690 192 N CB -1.307 37.232 38.487 0.086 0.000 0.891 192 N HN 0.699 nan 8.380 nan 0.000 0.553 193 P HA 0.208 nan 4.420 nan 0.000 0.274 193 P C -0.198 177.246 177.300 0.241 0.000 1.260 193 P CA 0.369 63.664 63.100 0.326 0.000 0.793 193 P CB 0.509 32.283 31.700 0.125 0.000 1.048 194 D N -0.640 119.919 120.400 0.265 0.000 10.484 194 D HA -0.113 4.528 4.640 0.002 0.000 0.318 194 D C -0.402 175.921 176.300 0.039 0.000 3.002 194 D CA 0.936 55.012 54.000 0.126 0.000 2.679 194 D CB -0.738 40.117 40.800 0.091 0.000 1.149 194 D HN 0.474 nan 8.370 nan 0.000 0.891 195 D N 0.588 120.992 120.400 0.006 0.000 2.846 195 D HA 0.108 4.749 4.640 0.002 0.000 0.200 195 D C -1.180 175.112 176.300 -0.012 0.000 1.421 195 D CA 0.007 53.989 54.000 -0.030 0.000 1.400 195 D CB -0.897 39.848 40.800 -0.091 0.000 1.461 195 D HN 0.262 nan 8.370 nan 0.000 0.352 196 P HA -0.225 nan 4.420 nan 0.000 0.234 196 P C 1.116 178.396 177.300 -0.033 0.000 0.905 196 P CA 2.360 65.457 63.100 -0.005 0.000 1.088 196 P CB -0.322 31.374 31.700 -0.007 0.000 0.681 197 A N -3.089 119.695 122.820 -0.060 0.000 1.351 197 A HA -0.355 3.966 4.320 0.002 0.000 0.227 197 A C 1.980 179.545 177.584 -0.032 0.000 0.935 197 A CA 2.860 54.828 52.037 -0.116 0.000 1.095 197 A CB -2.515 16.326 19.000 -0.265 0.000 1.469 197 A HN 0.421 nan 8.150 nan 0.000 0.721 198 Y N 1.489 121.770 120.300 -0.030 0.000 2.544 198 Y HA 0.193 4.744 4.550 0.002 0.000 0.286 198 Y C 0.885 176.760 175.900 -0.041 0.000 1.141 198 Y CA -0.157 57.916 58.100 -0.046 0.000 1.299 198 Y CB -0.564 37.864 38.460 -0.054 0.000 1.030 198 Y HN 0.448 nan 8.280 nan 0.000 0.543 199 D N -0.207 120.261 120.400 0.114 0.000 2.363 199 D HA 0.117 4.758 4.640 0.002 0.000 0.240 199 D C 1.353 177.684 176.300 0.051 0.000 1.236 199 D CA 0.795 54.835 54.000 0.067 0.000 0.927 199 D CB 0.631 41.458 40.800 0.044 0.000 1.150 199 D HN 0.054 nan 8.370 nan 0.000 0.458 200 E N 0.415 120.639 120.200 0.039 0.000 4.540 200 E HA -0.366 3.985 4.350 0.002 0.000 0.175 200 E C 0.911 177.526 176.600 0.026 0.000 1.236 200 E CA 2.128 58.546 56.400 0.030 0.000 2.396 200 E CB -1.606 28.107 29.700 0.023 0.000 1.797 200 E HN 0.459 nan 8.360 nan 0.000 0.437 201 N N 0.583 119.297 118.700 0.023 0.000 2.192 201 N HA -0.168 4.573 4.740 0.002 0.000 0.188 201 N C 1.540 177.019 175.510 -0.051 0.000 1.013 201 N CA 2.391 55.428 53.050 -0.021 0.000 0.863 201 N CB -0.239 38.229 38.487 -0.032 0.000 0.990 201 N HN 0.700 nan 8.380 nan 0.000 0.430 202 K N -0.536 119.859 120.400 -0.009 0.000 2.323 202 K HA 0.185 4.506 4.320 0.002 0.000 0.197 202 K C 1.802 178.478 176.600 0.128 0.000 1.043 202 K CA 0.193 56.508 56.287 0.046 0.000 0.997 202 K CB 0.259 32.783 32.500 0.040 0.000 0.807 202 K HN -0.108 nan 8.250 nan 0.000 0.497 203 R N 1.507 122.053 120.500 0.076 0.000 2.153 203 R HA 0.015 4.356 4.340 0.002 0.000 0.218 203 R C 1.890 178.224 176.300 0.056 0.000 1.072 203 R CA 1.203 57.341 56.100 0.063 0.000 0.990 203 R CB 0.002 30.326 30.300 0.040 0.000 0.889 203 R HN 0.481 nan 8.270 nan 0.000 0.452 204 Q N -0.688 119.147 119.800 0.057 0.000 2.079 204 Q HA -0.149 4.192 4.340 0.002 0.000 0.200 204 Q C 1.705 177.764 176.000 0.098 0.000 0.974 204 Q CA 1.424 57.256 55.803 0.048 0.000 0.840 204 Q CB -0.146 28.610 28.738 0.030 0.000 0.898 204 Q HN 0.169 nan 8.270 nan 0.000 0.430 205 F N 1.208 121.111 119.950 -0.078 0.000 2.154 205 F HA -0.273 4.255 4.527 0.002 0.000 0.301 205 F C 2.244 177.987 175.800 -0.095 0.000 1.087 205 F CA 1.436 59.377 58.000 -0.098 0.000 1.274 205 F CB -0.151 38.813 39.000 -0.061 0.000 1.009 205 F HN 0.176 nan 8.300 nan 0.000 0.485 206 Q N -0.364 119.473 119.800 0.062 0.000 2.096 206 Q HA -0.193 4.148 4.340 0.002 0.000 0.197 206 Q C 2.243 178.205 176.000 -0.063 0.000 0.964 206 Q CA 1.393 57.181 55.803 -0.024 0.000 0.838 206 Q CB -0.691 28.061 28.738 0.024 0.000 0.906 206 Q HN 0.579 nan 8.270 nan 0.000 0.444 207 E N 0.946 121.124 120.200 -0.037 0.000 2.118 207 E HA -0.207 4.144 4.350 0.002 0.000 0.195 207 E C 0.867 177.405 176.600 -0.103 0.000 0.992 207 E CA 1.292 57.660 56.400 -0.054 0.000 0.804 207 E CB 0.205 29.887 29.700 -0.029 0.000 0.741 207 E HN 0.197 nan 8.360 nan 0.000 0.458 208 D N 0.024 120.345 120.400 -0.133 0.000 2.234 208 D HA -0.051 4.591 4.640 0.002 0.000 0.205 208 D C 1.920 178.017 176.300 -0.339 0.000 0.962 208 D CA 0.651 54.521 54.000 -0.217 0.000 0.855 208 D CB 0.014 40.693 40.800 -0.201 0.000 0.951 208 D HN 0.318 nan 8.370 nan 0.000 0.500 209 I N 0.570 120.926 120.570 -0.355 0.000 2.233 209 I HA -0.215 3.957 4.170 0.002 0.000 0.243 209 I C 2.267 178.253 176.117 -0.219 0.000 1.093 209 I CA 0.731 61.824 61.300 -0.345 0.000 1.380 209 I CB -0.096 37.724 38.000 -0.299 0.000 1.067 209 I HN -0.098 nan 8.210 nan 0.000 0.413 210 K N 1.464 121.770 120.400 -0.157 0.000 2.059 210 K HA -0.196 4.125 4.320 0.002 0.000 0.212 210 K C 1.864 178.386 176.600 -0.129 0.000 1.050 210 K CA 1.943 58.163 56.287 -0.111 0.000 0.927 210 K CB -0.652 31.802 32.500 -0.076 0.000 0.714 210 K HN 0.103 nan 8.250 nan 0.000 0.447 211 V N 1.010 120.827 119.914 -0.161 0.000 2.255 211 V HA -0.295 3.826 4.120 0.002 0.000 0.247 211 V C 2.472 178.411 176.094 -0.257 0.000 1.051 211 V CA 2.353 64.550 62.300 -0.171 0.000 1.018 211 V CB -0.432 31.285 31.823 -0.175 0.000 0.641 211 V HN 0.422 nan 8.190 nan 0.000 0.445 212 M N -0.340 119.016 119.600 -0.406 0.000 2.065 212 M HA -0.196 4.285 4.480 0.002 0.000 0.259 212 M C 2.223 178.344 176.300 -0.297 0.000 1.069 212 M CA 1.879 56.800 55.300 -0.631 0.000 1.110 212 M CB -0.666 31.561 32.600 -0.622 0.000 1.328 212 M HN 0.389 nan 8.290 nan 0.000 0.405 213 N N 0.436 119.030 118.700 -0.178 0.000 2.120 213 N HA -0.157 4.584 4.740 0.002 0.000 0.188 213 N C 1.160 176.628 175.510 -0.071 0.000 1.024 213 N CA 1.348 54.340 53.050 -0.095 0.000 0.852 213 N CB -0.459 37.981 38.487 -0.077 0.000 1.003 213 N HN 0.274 nan 8.380 nan 0.000 0.424 214 D N 1.082 121.439 120.400 -0.072 0.000 2.220 214 D HA -0.174 4.467 4.640 0.002 0.000 0.198 214 D C 1.980 178.275 176.300 -0.010 0.000 1.001 214 D CA 0.549 54.527 54.000 -0.037 0.000 0.875 214 D CB -0.146 40.635 40.800 -0.032 0.000 0.921 214 D HN 0.272 nan 8.370 nan 0.000 0.454 215 L N -0.368 120.860 121.223 0.009 0.000 2.102 215 L HA -0.093 4.249 4.340 0.002 0.000 0.202 215 L C 2.264 179.102 176.870 -0.054 0.000 1.076 215 L CA 0.528 55.394 54.840 0.043 0.000 0.761 215 L CB -0.125 42.083 42.059 0.248 0.000 0.921 215 L HN -0.159 nan 8.230 nan 0.000 0.444 216 V N 1.399 121.293 119.914 -0.033 0.000 2.236 216 V HA -0.430 3.691 4.120 0.002 0.000 0.255 216 V C 2.238 178.267 176.094 -0.108 0.000 1.068 216 V CA 2.536 64.784 62.300 -0.087 0.000 1.044 216 V CB -1.126 30.656 31.823 -0.068 0.000 0.653 216 V HN 0.715 nan 8.190 nan 0.000 0.448 217 D N 1.037 121.391 120.400 -0.076 0.000 2.178 217 D HA -0.215 4.426 4.640 0.002 0.000 0.201 217 D C 1.833 178.097 176.300 -0.060 0.000 0.980 217 D CA 1.378 55.341 54.000 -0.061 0.000 0.842 217 D CB -0.522 40.251 40.800 -0.045 0.000 0.948 217 D HN 0.693 nan 8.370 nan 0.000 0.472 218 K N 0.992 121.351 120.400 -0.068 0.000 2.486 218 K HA 0.044 4.366 4.320 0.002 0.000 0.194 218 K C 2.024 178.567 176.600 -0.096 0.000 1.033 218 K CA 0.753 57.010 56.287 -0.050 0.000 1.004 218 K CB -0.335 32.163 32.500 -0.005 0.000 0.798 218 K HN 0.478 nan 8.250 nan 0.000 0.495 219 I N -1.758 118.690 120.570 -0.202 0.000 2.731 219 I HA 0.011 4.183 4.170 0.002 0.000 0.260 219 I C 1.952 178.030 176.117 -0.065 0.000 1.138 219 I CA 0.183 61.347 61.300 -0.226 0.000 1.461 219 I CB -0.087 37.617 38.000 -0.494 0.000 1.128 219 I HN -0.047 nan 8.210 nan 0.000 0.438 220 I N 2.541 123.075 120.570 -0.060 0.000 2.118 220 I HA -0.308 3.864 4.170 0.002 0.000 0.241 220 I C 3.045 179.158 176.117 -0.006 0.000 1.070 220 I CA 1.757 63.046 61.300 -0.018 0.000 1.327 220 I CB -0.775 37.209 38.000 -0.027 0.000 1.034 220 I HN 0.389 nan 8.210 nan 0.000 0.405 221 A N 0.858 123.671 122.820 -0.012 0.000 1.829 221 A HA -0.336 3.985 4.320 0.002 0.000 0.216 221 A C 2.062 179.655 177.584 0.016 0.000 1.207 221 A CA 2.272 54.310 52.037 0.001 0.000 0.622 221 A CB -1.076 17.924 19.000 0.001 0.000 0.846 221 A HN 0.486 nan 8.150 nan 0.000 0.447 222 D N -0.183 120.235 120.400 0.032 0.000 2.248 222 D HA -0.272 4.370 4.640 0.002 0.000 0.191 222 D C 1.849 178.174 176.300 0.042 0.000 1.013 222 D CA 2.050 56.083 54.000 0.055 0.000 0.883 222 D CB -0.277 40.594 40.800 0.118 0.000 0.915 222 D HN 0.577 nan 8.370 nan 0.000 0.448 223 R N -0.324 120.200 120.500 0.040 0.000 2.310 223 R HA 0.081 4.422 4.340 0.002 0.000 0.202 223 R C 1.941 178.250 176.300 0.015 0.000 0.933 223 R CA 0.192 56.311 56.100 0.032 0.000 1.054 223 R CB 0.091 30.416 30.300 0.042 0.000 0.985 223 R HN 0.034 nan 8.270 nan 0.000 0.489 224 K N 0.333 120.740 120.400 0.011 0.000 2.137 224 K HA 0.131 4.452 4.320 0.002 0.000 0.202 224 K C 0.077 176.677 176.600 -0.001 0.000 1.052 224 K CA 0.785 57.074 56.287 0.003 0.000 0.961 224 K CB 0.224 32.724 32.500 0.002 0.000 0.741 224 K HN 0.303 nan 8.250 nan 0.000 0.452 225 A N 0.302 123.122 122.820 0.000 0.000 2.449 225 A HA -0.174 4.148 4.320 0.002 0.000 0.686 225 A C 0.091 177.677 177.584 0.004 0.000 0.150 225 A CA 0.222 52.261 52.037 0.003 0.000 0.035 225 A CB -1.400 17.605 19.000 0.008 0.000 3.971 225 A HN 0.223 nan 8.150 nan 0.000 0.548 226 S N 0.582 116.285 115.700 0.004 0.000 2.998 226 S HA 0.459 4.931 4.470 0.002 0.000 0.348 226 S C 1.452 176.055 174.600 0.004 0.000 1.210 226 S CA 1.958 60.160 58.200 0.002 0.000 1.118 226 S CB -0.956 62.245 63.200 0.001 0.000 0.832 226 S HN 2.715 nan 8.310 nan 0.000 0.516 227 G N 3.844 112.643 108.800 -0.001 0.000 2.165 227 G HA2 -0.070 3.891 3.960 0.002 0.000 0.144 227 G HA3 -0.070 3.891 3.960 0.002 0.000 0.144 227 G C -0.042 174.853 174.900 -0.008 0.000 1.049 227 G CA 0.198 45.295 45.100 -0.005 0.000 0.741 227 G HN 0.761 nan 8.290 nan 0.000 0.493 228 E N -1.202 118.993 120.200 -0.008 0.000 2.626 228 E HA 0.245 4.596 4.350 0.002 0.000 0.194 228 E C 0.226 176.818 176.600 -0.013 0.000 0.950 228 E CA -0.291 56.103 56.400 -0.010 0.000 1.583 228 E CB 0.210 29.905 29.700 -0.009 0.000 1.881 228 E HN 0.237 nan 8.360 nan 0.000 0.979 229 Q N 0.653 120.446 119.800 -0.011 0.000 3.062 229 Q HA -0.059 4.282 4.340 0.002 0.000 0.085 229 Q C -1.037 174.953 176.000 -0.017 0.000 1.615 229 Q CA 0.551 56.345 55.803 -0.016 0.000 0.328 229 Q CB -1.038 27.685 28.738 -0.026 0.000 0.592 229 Q HN 0.280 nan 8.270 nan 0.000 0.321 230 S N 0.915 116.607 115.700 -0.013 0.000 2.713 230 S HA 0.392 4.864 4.470 0.002 0.000 0.283 230 S C -0.011 174.572 174.600 -0.029 0.000 1.161 230 S CA -0.575 57.617 58.200 -0.014 0.000 0.999 230 S CB 1.042 64.245 63.200 0.006 0.000 1.039 230 S HN 0.504 nan 8.310 nan 0.000 0.548 231 D N 1.553 121.935 120.400 -0.031 0.000 2.622 231 D HA 0.288 4.929 4.640 0.002 0.000 0.262 231 D C -0.648 175.662 176.300 0.016 0.000 1.189 231 D CA -0.535 53.449 54.000 -0.027 0.000 0.985 231 D CB -0.246 40.531 40.800 -0.039 0.000 0.994 231 D HN 0.512 nan 8.370 nan 0.000 0.513 232 D N -0.002 120.413 120.400 0.025 0.000 2.668 232 D HA 0.078 4.720 4.640 0.002 0.000 0.249 232 D C 1.239 177.517 176.300 -0.036 0.000 1.150 232 D CA -0.741 53.265 54.000 0.011 0.000 1.090 232 D CB 0.188 41.001 40.800 0.022 0.000 1.244 232 D HN 0.071 nan 8.370 nan 0.000 0.636 233 L N -0.585 120.488 121.223 -0.252 0.000 2.012 233 L HA -0.051 4.290 4.340 0.002 0.000 0.210 233 L C 2.117 178.776 176.870 -0.351 0.000 1.073 233 L CA 1.561 56.124 54.840 -0.462 0.000 0.748 233 L CB -0.935 40.645 42.059 -0.799 0.000 0.891 233 L HN 0.530 nan 8.230 nan 0.000 0.431 234 L N -1.366 119.641 121.223 -0.360 0.000 2.201 234 L HA -0.129 4.212 4.340 0.002 0.000 0.212 234 L C 2.255 179.084 176.870 -0.068 0.000 1.105 234 L CA 2.070 56.818 54.840 -0.154 0.000 0.775 234 L CB -0.904 41.140 42.059 -0.026 0.000 0.913 234 L HN 0.321 nan 8.230 nan 0.000 0.440 235 T N -1.485 113.030 114.554 -0.066 0.000 2.708 235 T HA -0.205 4.146 4.350 0.002 0.000 0.266 235 T C 1.691 176.317 174.700 -0.124 0.000 1.037 235 T CA 1.933 63.982 62.100 -0.085 0.000 1.146 235 T CB -0.462 68.344 68.868 -0.104 0.000 0.865 235 T HN 0.463 nan 8.240 nan 0.000 0.435 236 H N 0.485 119.468 119.070 -0.146 0.000 2.421 236 H HA 0.142 4.700 4.556 0.002 0.000 0.298 236 H C 2.235 177.492 175.328 -0.119 0.000 1.087 236 H CA 1.135 57.098 56.048 -0.141 0.000 1.330 236 H CB -0.324 29.327 29.762 -0.184 0.000 1.388 236 H HN 0.273 nan 8.280 nan 0.000 0.526 237 M N -0.495 119.096 119.600 -0.015 0.000 2.132 237 M HA -0.119 4.362 4.480 0.002 0.000 0.263 237 M C 1.713 178.006 176.300 -0.012 0.000 1.065 237 M CA 1.427 56.716 55.300 -0.018 0.000 1.122 237 M CB -0.044 32.547 32.600 -0.015 0.000 1.365 237 M HN 0.224 nan 8.290 nan 0.000 0.411 238 L N -0.555 120.653 121.223 -0.025 0.000 2.084 238 L HA -0.127 4.214 4.340 0.002 0.000 0.202 238 L C 2.086 178.931 176.870 -0.041 0.000 1.074 238 L CA 0.726 55.551 54.840 -0.025 0.000 0.757 238 L CB -0.735 41.309 42.059 -0.025 0.000 0.918 238 L HN 0.278 nan 8.230 nan 0.000 0.444 239 N N 0.616 119.273 118.700 -0.072 0.000 2.124 239 N HA -0.022 4.720 4.740 0.002 0.000 0.189 239 N C 1.089 176.553 175.510 -0.077 0.000 1.050 239 N CA 0.897 53.895 53.050 -0.087 0.000 0.848 239 N CB -1.113 37.292 38.487 -0.136 0.000 1.027 239 N HN 0.179 nan 8.380 nan 0.000 0.435 240 G N 1.431 110.170 108.800 -0.102 0.000 2.241 240 G HA2 0.048 4.009 3.960 0.002 0.000 0.235 240 G HA3 0.048 4.009 3.960 0.002 0.000 0.235 240 G C -0.474 174.409 174.900 -0.028 0.000 1.127 240 G CA 0.285 45.346 45.100 -0.065 0.000 0.867 240 G HN 0.266 nan 8.290 nan 0.000 0.473 241 K N 1.134 121.521 120.400 -0.022 0.000 2.281 241 K HA 0.424 4.745 4.320 0.002 0.000 0.242 241 K C -0.555 176.043 176.600 -0.004 0.000 0.971 241 K CA -1.044 55.237 56.287 -0.010 0.000 0.834 241 K CB 1.567 34.061 32.500 -0.010 0.000 1.181 241 K HN 0.360 nan 8.250 nan 0.000 0.435 242 D N 2.258 122.660 120.400 0.003 0.000 2.338 242 D HA 0.112 4.753 4.640 0.002 0.000 0.255 242 D C -1.499 174.806 176.300 0.008 0.000 1.237 242 D CA -2.349 51.654 54.000 0.005 0.000 0.883 242 D CB 0.878 41.686 40.800 0.013 0.000 1.087 242 D HN 0.203 nan 8.370 nan 0.000 0.485 243 P HA -0.167 nan 4.420 nan 0.000 0.220 243 P C 0.806 178.115 177.300 0.016 0.000 1.144 243 P CA 0.945 64.051 63.100 0.009 0.000 0.800 243 P CB 0.548 32.253 31.700 0.009 0.000 0.772 244 E N -0.833 119.380 120.200 0.021 0.000 2.190 244 E HA -0.016 4.335 4.350 0.002 0.000 0.191 244 E C 1.532 178.149 176.600 0.027 0.000 0.978 244 E CA 1.585 58.001 56.400 0.027 0.000 0.839 244 E CB -0.186 29.536 29.700 0.036 0.000 0.787 244 E HN 0.385 nan 8.360 nan 0.000 0.473 245 T N -3.922 110.648 114.554 0.026 0.000 3.170 245 T HA 0.336 4.688 4.350 0.002 0.000 0.288 245 T C 1.322 176.034 174.700 0.021 0.000 0.992 245 T CA 0.462 62.579 62.100 0.027 0.000 0.909 245 T CB 0.656 69.545 68.868 0.035 0.000 1.133 245 T HN 0.148 nan 8.240 nan 0.000 0.530 246 G N 1.299 110.108 108.800 0.016 0.000 2.244 246 G HA2 -0.284 3.677 3.960 0.002 0.000 0.274 246 G HA3 -0.284 3.677 3.960 0.002 0.000 0.274 246 G C -0.161 174.745 174.900 0.011 0.000 1.002 246 G CA 0.702 45.808 45.100 0.011 0.000 0.740 246 G HN 0.691 nan 8.290 nan 0.000 0.516 247 E N 0.333 120.542 120.200 0.016 0.000 2.250 247 E HA 0.561 4.912 4.350 0.002 0.000 0.269 247 E C -1.801 174.808 176.600 0.015 0.000 1.018 247 E CA -1.758 54.653 56.400 0.018 0.000 0.873 247 E CB 2.051 31.767 29.700 0.028 0.000 1.134 247 E HN 0.267 nan 8.360 nan 0.000 0.403 248 P HA 0.305 nan 4.420 nan 0.000 0.346 248 P C -1.030 176.286 177.300 0.027 0.000 1.263 248 P CA -0.553 62.555 63.100 0.013 0.000 0.777 248 P CB 0.851 32.555 31.700 0.007 0.000 1.541 249 L N 0.803 122.043 121.223 0.029 0.000 2.287 249 L HA 0.336 4.678 4.340 0.002 0.000 0.287 249 L C 0.454 177.352 176.870 0.047 0.000 1.022 249 L CA -0.934 53.935 54.840 0.048 0.000 0.814 249 L CB 0.516 42.609 42.059 0.056 0.000 1.217 249 L HN 0.355 nan 8.230 nan 0.000 0.420 250 D N 1.270 121.705 120.400 0.058 0.000 2.525 250 D HA -0.112 4.530 4.640 0.002 0.000 0.235 250 D C 0.111 176.440 176.300 0.048 0.000 1.137 250 D CA -0.227 53.805 54.000 0.054 0.000 0.868 250 D CB 1.227 42.069 40.800 0.069 0.000 1.180 250 D HN 0.475 nan 8.370 nan 0.000 0.465 251 D N 1.468 121.884 120.400 0.027 0.000 2.228 251 D HA -0.201 4.440 4.640 0.002 0.000 0.203 251 D C 1.556 177.847 176.300 -0.016 0.000 0.988 251 D CA 0.948 54.952 54.000 0.006 0.000 0.864 251 D CB -0.040 40.759 40.800 -0.002 0.000 0.928 251 D HN 0.719 nan 8.370 nan 0.000 0.469 252 E N 0.482 120.684 120.200 0.003 0.000 2.051 252 E HA -0.199 4.153 4.350 0.002 0.000 0.192 252 E C 1.933 178.508 176.600 -0.042 0.000 0.991 252 E CA 0.738 57.120 56.400 -0.030 0.000 0.799 252 E CB -0.013 29.730 29.700 0.072 0.000 0.748 252 E HN 0.191 nan 8.360 nan 0.000 0.449 253 N N 0.831 119.613 118.700 0.136 0.000 2.084 253 N HA -0.181 4.560 4.740 0.002 0.000 0.190 253 N C 2.183 177.795 175.510 0.170 0.000 1.030 253 N CA 1.309 54.526 53.050 0.278 0.000 0.849 253 N CB -0.219 38.404 38.487 0.227 0.000 1.012 253 N HN 0.195 nan 8.380 nan 0.000 0.423 254 I N 1.590 122.207 120.570 0.080 0.000 2.113 254 I HA -0.325 3.847 4.170 0.002 0.000 0.242 254 I C 2.437 178.572 176.117 0.030 0.000 1.057 254 I CA 1.360 62.698 61.300 0.063 0.000 1.314 254 I CB -0.269 37.751 38.000 0.033 0.000 1.022 254 I HN 0.196 nan 8.210 nan 0.000 0.408 255 R N -0.346 120.099 120.500 -0.091 0.000 2.200 255 R HA -0.197 4.144 4.340 0.002 0.000 0.234 255 R C 2.084 178.291 176.300 -0.154 0.000 1.127 255 R CA 1.381 57.381 56.100 -0.168 0.000 0.989 255 R CB -0.531 29.602 30.300 -0.279 0.000 0.869 255 R HN 0.431 nan 8.270 nan 0.000 0.459 256 Y N 0.939 121.279 120.300 0.067 0.000 2.365 256 Y HA -0.037 4.515 4.550 0.002 0.000 0.293 256 Y C 2.599 178.537 175.900 0.064 0.000 1.119 256 Y CA 0.544 58.680 58.100 0.059 0.000 1.203 256 Y CB -0.208 38.300 38.460 0.079 0.000 1.026 256 Y HN -0.068 nan 8.280 nan 0.000 0.549 257 Q N 0.267 120.232 119.800 0.274 0.000 2.119 257 Q HA -0.120 4.221 4.340 0.002 0.000 0.201 257 Q C 2.387 178.621 176.000 0.390 0.000 0.972 257 Q CA 1.303 57.317 55.803 0.351 0.000 0.847 257 Q CB -0.498 28.429 28.738 0.315 0.000 0.903 257 Q HN 0.544 nan 8.270 nan 0.000 0.433 258 I N 0.626 121.335 120.570 0.232 0.000 2.076 258 I HA -0.307 3.865 4.170 0.002 0.000 0.237 258 I C 2.398 178.532 176.117 0.029 0.000 1.059 258 I CA 1.166 62.541 61.300 0.124 0.000 1.317 258 I CB -0.492 37.468 38.000 -0.067 0.000 1.037 258 I HN 0.110 nan 8.210 nan 0.000 0.398 259 I N 0.547 121.122 120.570 0.008 0.000 2.113 259 I HA -0.366 3.805 4.170 0.002 0.000 0.242 259 I C 2.630 178.611 176.117 -0.227 0.000 1.064 259 I CA 2.016 63.313 61.300 -0.004 0.000 1.320 259 I CB -0.878 37.146 38.000 0.041 0.000 1.028 259 I HN 0.324 nan 8.210 nan 0.000 0.406 260 T N 0.942 115.247 114.554 -0.415 0.000 2.597 260 T HA -0.239 4.113 4.350 0.002 0.000 0.267 260 T C 1.674 176.196 174.700 -0.296 0.000 1.053 260 T CA 1.927 63.611 62.100 -0.694 0.000 1.165 260 T CB -0.607 68.043 68.868 -0.363 0.000 0.863 260 T HN 0.157 nan 8.240 nan 0.000 0.427 261 F N 0.888 120.830 119.950 -0.013 0.000 2.216 261 F HA 0.079 4.607 4.527 0.002 0.000 0.300 261 F C 2.171 178.043 175.800 0.119 0.000 1.085 261 F CA 0.687 58.763 58.000 0.126 0.000 1.326 261 F CB -0.527 38.650 39.000 0.295 0.000 1.027 261 F HN 0.080 nan 8.300 nan 0.000 0.497 262 L N -0.614 120.707 121.223 0.164 0.000 2.093 262 L HA -0.210 4.132 4.340 0.002 0.000 0.208 262 L C 2.236 179.158 176.870 0.086 0.000 1.085 262 L CA 1.220 56.054 54.840 -0.011 0.000 0.755 262 L CB -0.504 41.381 42.059 -0.290 0.000 0.904 262 L HN 0.159 nan 8.230 nan 0.000 0.435 263 I N -0.568 120.090 120.570 0.147 0.000 2.339 263 I HA -0.110 4.061 4.170 0.002 0.000 0.245 263 I C 2.566 178.780 176.117 0.162 0.000 1.096 263 I CA 0.948 62.437 61.300 0.314 0.000 1.408 263 I CB -0.304 37.946 38.000 0.417 0.000 1.092 263 I HN 0.115 nan 8.210 nan 0.000 0.423 264 A N 0.572 123.416 122.820 0.040 0.000 2.123 264 A HA 0.121 4.442 4.320 0.002 0.000 0.214 264 A C 2.142 179.743 177.584 0.029 0.000 1.152 264 A CA 1.101 53.127 52.037 -0.019 0.000 0.728 264 A CB -0.783 18.159 19.000 -0.097 0.000 0.814 264 A HN 0.440 nan 8.150 nan 0.000 0.464 265 G N -1.248 107.598 108.800 0.076 0.000 2.985 265 G HA2 0.181 4.143 3.960 0.002 0.000 0.209 265 G HA3 0.181 4.143 3.960 0.002 0.000 0.209 265 G C 0.927 175.959 174.900 0.221 0.000 1.165 265 G CA 1.135 46.313 45.100 0.129 0.000 0.776 265 G HN 0.883 nan 8.290 nan 0.000 0.541 266 H N -1.923 117.198 119.070 0.085 0.000 2.089 266 H HA 0.204 4.761 4.556 0.002 0.000 0.206 266 H C 1.932 177.308 175.328 0.080 0.000 0.872 266 H CA 0.790 56.886 56.048 0.080 0.000 0.979 266 H CB -0.062 29.700 29.762 -0.000 0.000 1.266 266 H HN 0.101 nan 8.280 nan 0.000 0.389 267 E N 1.720 121.386 120.200 -0.890 0.000 2.023 267 E HA -0.180 4.172 4.350 0.002 0.000 0.196 267 E C 2.178 178.667 176.600 -0.185 0.000 1.003 267 E CA 3.206 59.200 56.400 -0.676 0.000 0.809 267 E CB -0.728 28.681 29.700 -0.485 0.000 0.755 267 E HN 0.645 nan 8.360 nan 0.000 0.449 268 T N -2.577 111.936 114.554 -0.069 0.000 2.881 268 T HA -0.133 4.219 4.350 0.002 0.000 0.270 268 T C 1.901 176.662 174.700 0.101 0.000 1.068 268 T CA 1.750 63.877 62.100 0.044 0.000 1.131 268 T CB -0.859 68.056 68.868 0.078 0.000 0.871 268 T HN 0.171 nan 8.240 nan 0.000 0.479 269 T N 1.406 116.024 114.554 0.105 0.000 2.978 269 T HA 0.027 4.378 4.350 0.002 0.000 0.262 269 T C 2.257 177.044 174.700 0.145 0.000 1.063 269 T CA 0.986 63.183 62.100 0.162 0.000 1.140 269 T CB -0.438 68.553 68.868 0.204 0.000 0.886 269 T HN 0.499 nan 8.240 nan 0.000 0.470 270 S N 1.178 116.940 115.700 0.104 0.000 2.359 270 S HA -0.076 4.395 4.470 0.002 0.000 0.224 270 S C 2.432 177.091 174.600 0.097 0.000 1.035 270 S CA 1.795 60.053 58.200 0.097 0.000 1.018 270 S CB -0.999 62.242 63.200 0.068 0.000 0.876 270 S HN 0.571 nan 8.310 nan 0.000 0.448 271 G N 1.936 110.797 108.800 0.102 0.000 2.446 271 G HA2 -0.203 3.758 3.960 0.002 0.000 0.217 271 G HA3 -0.203 3.758 3.960 0.002 0.000 0.217 271 G C 1.404 176.485 174.900 0.302 0.000 1.168 271 G CA 1.225 46.423 45.100 0.165 0.000 0.771 271 G HN 0.533 nan 8.290 nan 0.000 0.551 272 L N 0.548 121.943 121.223 0.288 0.000 1.990 272 L HA -0.036 4.305 4.340 0.002 0.000 0.213 272 L C 2.744 179.782 176.870 0.280 0.000 1.072 272 L CA 1.671 56.697 54.840 0.310 0.000 0.755 272 L CB -0.683 41.519 42.059 0.238 0.000 0.889 272 L HN 0.239 nan 8.230 nan 0.000 0.432 273 L N -0.962 120.385 121.223 0.206 0.000 2.083 273 L HA -0.211 4.130 4.340 0.002 0.000 0.209 273 L C 2.461 179.433 176.870 0.169 0.000 1.083 273 L CA 1.361 56.309 54.840 0.178 0.000 0.752 273 L CB -0.622 41.529 42.059 0.152 0.000 0.899 273 L HN 0.309 nan 8.230 nan 0.000 0.433 274 S N -0.221 115.554 115.700 0.125 0.000 2.351 274 S HA -0.166 4.306 4.470 0.002 0.000 0.220 274 S C 1.779 176.356 174.600 -0.038 0.000 1.035 274 S CA 1.410 59.639 58.200 0.049 0.000 1.031 274 S CB -0.545 62.578 63.200 -0.130 0.000 0.928 274 S HN 0.215 nan 8.310 nan 0.000 0.433 275 F N 2.067 122.044 119.950 0.044 0.000 2.161 275 F HA -0.087 4.441 4.527 0.002 0.000 0.300 275 F C 2.583 178.465 175.800 0.137 0.000 1.089 275 F CA 0.666 58.672 58.000 0.010 0.000 1.282 275 F CB -0.904 38.204 39.000 0.179 0.000 1.010 275 F HN 0.187 nan 8.300 nan 0.000 0.485 276 A N -0.343 122.690 122.820 0.355 0.000 1.902 276 A HA -0.153 4.168 4.320 0.002 0.000 0.217 276 A C 2.122 179.782 177.584 0.126 0.000 1.181 276 A CA 1.524 53.722 52.037 0.269 0.000 0.623 276 A CB -1.044 18.103 19.000 0.245 0.000 0.818 276 A HN 0.324 nan 8.150 nan 0.000 0.443 277 L N -1.603 119.691 121.223 0.119 0.000 2.056 277 L HA -0.094 4.247 4.340 0.002 0.000 0.207 277 L C 2.307 179.218 176.870 0.068 0.000 1.078 277 L CA 2.244 57.131 54.840 0.078 0.000 0.749 277 L CB -0.896 41.230 42.059 0.112 0.000 0.901 277 L HN 0.557 nan 8.230 nan 0.000 0.433 278 Y N -0.604 119.515 120.300 -0.301 0.000 2.053 278 Y HA -0.366 4.186 4.550 0.003 0.000 0.277 278 Y C 2.186 177.826 175.900 -0.433 0.000 1.159 278 Y CA 2.279 59.915 58.100 -0.773 0.000 1.125 278 Y CB -0.643 37.090 38.460 -1.213 0.000 0.969 278 Y HN 0.181 nan 8.280 nan 0.000 0.492 279 F N 0.104 119.895 119.950 -0.266 0.000 2.171 279 F HA -0.214 4.314 4.527 0.002 0.000 0.300 279 F C 2.295 177.744 175.800 -0.585 0.000 1.090 279 F CA 1.345 58.971 58.000 -0.624 0.000 1.293 279 F CB -0.896 37.327 39.000 -1.294 0.000 1.013 279 F HN 0.111 nan 8.300 nan 0.000 0.486 280 L N -0.157 120.949 121.223 -0.195 0.000 2.017 280 L HA -0.200 4.141 4.340 0.002 0.000 0.208 280 L C 2.540 179.412 176.870 0.004 0.000 1.073 280 L CA 1.571 56.397 54.840 -0.025 0.000 0.745 280 L CB -0.945 41.140 42.059 0.043 0.000 0.894 280 L HN 0.160 nan 8.230 nan 0.000 0.432 281 V N -3.460 116.428 119.914 -0.043 0.000 2.667 281 V HA -0.117 4.004 4.120 0.002 0.000 0.252 281 V C 2.135 178.197 176.094 -0.053 0.000 1.065 281 V CA 1.161 63.464 62.300 0.004 0.000 1.083 281 V CB -0.617 31.249 31.823 0.071 0.000 0.692 281 V HN 0.305 nan 8.190 nan 0.000 0.468 282 K N 1.264 121.549 120.400 -0.193 0.000 2.486 282 K HA 0.168 4.489 4.320 0.002 0.000 0.194 282 K C 0.206 176.798 176.600 -0.013 0.000 1.033 282 K CA 0.265 56.453 56.287 -0.165 0.000 1.004 282 K CB -0.302 31.982 32.500 -0.360 0.000 0.798 282 K HN 0.583 nan 8.250 nan 0.000 0.495 283 N N 1.031 119.758 118.700 0.045 0.000 2.750 283 N HA 0.142 4.883 4.740 0.002 0.000 0.253 283 N C -2.419 173.204 175.510 0.189 0.000 1.408 283 N CA -1.140 51.994 53.050 0.140 0.000 0.780 283 N CB 1.857 40.487 38.487 0.239 0.000 1.191 283 N HN -0.187 nan 8.380 nan 0.000 0.511 284 P HA -0.157 nan 4.420 nan 0.000 0.215 284 P C 1.170 178.638 177.300 0.279 0.000 1.157 284 P CA 1.425 64.663 63.100 0.230 0.000 0.874 284 P CB 0.173 32.025 31.700 0.253 0.000 0.790 285 H N -1.377 117.759 119.070 0.111 0.000 2.422 285 H HA -0.063 4.493 4.556 0.001 0.000 0.298 285 H C 1.768 177.180 175.328 0.140 0.000 1.098 285 H CA 0.747 56.857 56.048 0.104 0.000 1.315 285 H CB -0.321 29.493 29.762 0.088 0.000 1.382 285 H HN -0.002 nan 8.280 nan 0.000 0.523 286 V N 0.969 121.084 119.914 0.334 0.000 2.346 286 V HA -0.200 3.921 4.120 0.002 0.000 0.244 286 V C 2.520 178.832 176.094 0.364 0.000 1.037 286 V CA 1.051 63.584 62.300 0.388 0.000 1.029 286 V CB -0.542 31.559 31.823 0.464 0.000 0.663 286 V HN 0.189 nan 8.190 nan 0.000 0.454 287 L N 0.375 121.772 121.223 0.290 0.000 1.991 287 L HA -0.313 4.028 4.340 0.002 0.000 0.221 287 L C 2.540 179.537 176.870 0.212 0.000 1.079 287 L CA 2.693 57.679 54.840 0.245 0.000 0.778 287 L CB -0.830 41.353 42.059 0.205 0.000 0.893 287 L HN 0.409 nan 8.230 nan 0.000 0.437 288 Q N -0.720 119.174 119.800 0.157 0.000 2.135 288 Q HA -0.295 4.046 4.340 0.002 0.000 0.204 288 Q C 2.390 178.430 176.000 0.066 0.000 0.981 288 Q CA 2.117 57.977 55.803 0.094 0.000 0.856 288 Q CB -0.178 28.581 28.738 0.034 0.000 0.902 288 Q HN 0.588 nan 8.270 nan 0.000 0.425 289 K N -0.483 119.950 120.400 0.054 0.000 2.057 289 K HA -0.160 4.162 4.320 0.002 0.000 0.207 289 K C 1.896 178.483 176.600 -0.022 0.000 1.049 289 K CA 1.160 57.398 56.287 -0.081 0.000 0.931 289 K CB -0.152 32.188 32.500 -0.267 0.000 0.714 289 K HN 0.272 nan 8.250 nan 0.000 0.440 290 A N 0.877 123.828 122.820 0.218 0.000 1.898 290 A HA -0.046 4.275 4.320 0.002 0.000 0.216 290 A C 2.286 179.991 177.584 0.202 0.000 1.181 290 A CA 1.659 53.897 52.037 0.336 0.000 0.620 290 A CB -0.691 18.547 19.000 0.396 0.000 0.819 290 A HN 0.440 nan 8.150 nan 0.000 0.442 291 A N -0.488 122.435 122.820 0.171 0.000 1.933 291 A HA -0.172 4.149 4.320 0.002 0.000 0.218 291 A C 2.044 179.676 177.584 0.079 0.000 1.175 291 A CA 1.770 53.889 52.037 0.136 0.000 0.628 291 A CB -0.444 18.640 19.000 0.139 0.000 0.814 291 A HN 0.529 nan 8.150 nan 0.000 0.444 292 E N 0.228 120.460 120.200 0.053 0.000 2.110 292 E HA -0.240 4.111 4.350 0.002 0.000 0.193 292 E C 1.922 178.535 176.600 0.023 0.000 0.988 292 E CA 1.625 58.036 56.400 0.018 0.000 0.804 292 E CB -0.209 29.483 29.700 -0.013 0.000 0.745 292 E HN 0.789 nan 8.360 nan 0.000 0.458 293 E N -0.192 120.035 120.200 0.046 0.000 2.028 293 E HA -0.140 4.211 4.350 0.002 0.000 0.191 293 E C 2.026 178.664 176.600 0.064 0.000 0.988 293 E CA 0.988 57.425 56.400 0.062 0.000 0.799 293 E CB -0.142 29.627 29.700 0.114 0.000 0.755 293 E HN 0.262 nan 8.360 nan 0.000 0.447 294 A N 1.217 124.086 122.820 0.082 0.000 1.940 294 A HA -0.177 4.144 4.320 0.002 0.000 0.219 294 A C 2.347 179.947 177.584 0.026 0.000 1.176 294 A CA 2.034 54.112 52.037 0.067 0.000 0.631 294 A CB -0.747 18.309 19.000 0.094 0.000 0.814 294 A HN 0.422 nan 8.150 nan 0.000 0.446 295 A N -0.386 122.442 122.820 0.013 0.000 1.872 295 A HA -0.111 4.210 4.320 0.002 0.000 0.214 295 A C 2.246 179.824 177.584 -0.010 0.000 1.187 295 A CA 1.642 53.669 52.037 -0.017 0.000 0.614 295 A CB -0.479 18.509 19.000 -0.020 0.000 0.826 295 A HN 0.564 nan 8.150 nan 0.000 0.442 296 R N -0.557 119.945 120.500 0.003 0.000 2.120 296 R HA -0.070 4.271 4.340 0.002 0.000 0.234 296 R C 1.656 177.962 176.300 0.010 0.000 1.123 296 R CA 1.813 57.916 56.100 0.005 0.000 0.975 296 R CB -0.210 30.094 30.300 0.007 0.000 0.866 296 R HN 0.314 nan 8.270 nan 0.000 0.446 297 V N 0.854 120.779 119.914 0.019 0.000 2.436 297 V HA -0.006 4.115 4.120 0.002 0.000 0.240 297 V C 1.221 177.329 176.094 0.023 0.000 1.040 297 V CA 0.729 63.044 62.300 0.024 0.000 1.052 297 V CB -0.043 31.801 31.823 0.035 0.000 0.707 297 V HN 0.202 nan 8.190 nan 0.000 0.469 298 L N 2.345 123.581 121.223 0.022 0.000 2.376 298 L HA 0.097 4.438 4.340 0.002 0.000 0.250 298 L C 1.285 178.159 176.870 0.008 0.000 1.335 298 L CA -0.138 54.717 54.840 0.025 0.000 1.214 298 L CB 0.092 42.171 42.059 0.033 0.000 1.395 298 L HN 0.289 nan 8.230 nan 0.000 0.424 299 V N -3.136 116.786 119.914 0.013 0.000 2.725 299 V HA 0.066 4.188 4.120 0.002 0.000 0.247 299 V C 0.924 177.026 176.094 0.013 0.000 1.058 299 V CA 0.366 62.669 62.300 0.005 0.000 1.080 299 V CB -0.276 31.551 31.823 0.007 0.000 0.713 299 V HN 0.427 nan 8.190 nan 0.000 0.465 300 D N 1.592 122.008 120.400 0.028 0.000 2.357 300 D HA 0.227 4.868 4.640 0.002 0.000 0.242 300 D C -1.560 174.768 176.300 0.048 0.000 1.153 300 D CA -1.592 52.430 54.000 0.036 0.000 0.918 300 D CB 1.169 41.996 40.800 0.045 0.000 1.181 300 D HN 0.100 nan 8.370 nan 0.000 0.435 301 P HA -0.130 nan 4.420 nan 0.000 0.216 301 P C 0.223 177.570 177.300 0.079 0.000 1.153 301 P CA 1.116 64.253 63.100 0.061 0.000 0.858 301 P CB 0.181 31.906 31.700 0.041 0.000 0.789 302 V N -4.611 115.345 119.914 0.071 0.000 2.513 302 V HA 0.561 4.683 4.120 0.002 0.000 0.299 302 V C -2.616 173.542 176.094 0.107 0.000 1.035 302 V CA -3.109 59.240 62.300 0.082 0.000 0.889 302 V CB 1.227 33.094 31.823 0.073 0.000 0.988 302 V HN -0.167 nan 8.190 nan 0.000 0.440 303 P HA 0.241 nan 4.420 nan 0.000 0.271 303 P C -0.134 177.321 177.300 0.259 0.000 1.216 303 P CA 0.262 63.454 63.100 0.153 0.000 0.776 303 P CB 1.181 32.963 31.700 0.137 0.000 0.881 304 S N 1.961 117.765 115.700 0.172 0.000 2.690 304 S HA 0.206 4.678 4.470 0.002 0.000 0.291 304 S C 1.061 175.567 174.600 -0.157 0.000 1.138 304 S CA -0.521 57.725 58.200 0.077 0.000 1.013 304 S CB 0.687 63.910 63.200 0.040 0.000 1.053 304 S HN 0.470 nan 8.310 nan 0.000 0.539 305 Y N 2.124 121.967 120.300 -0.762 0.000 2.069 305 Y HA -0.215 4.337 4.550 0.003 0.000 0.278 305 Y C 2.281 178.114 175.900 -0.111 0.000 1.175 305 Y CA 2.375 60.142 58.100 -0.556 0.000 1.134 305 Y CB -0.419 37.772 38.460 -0.449 0.000 0.965 305 Y HN 0.808 nan 8.280 nan 0.000 0.498 306 K N -0.323 120.111 120.400 0.056 0.000 2.089 306 K HA -0.308 4.013 4.320 0.002 0.000 0.210 306 K C 2.131 178.716 176.600 -0.025 0.000 1.048 306 K CA 2.282 58.588 56.287 0.031 0.000 0.926 306 K CB -0.276 32.258 32.500 0.056 0.000 0.714 306 K HN 0.553 nan 8.250 nan 0.000 0.448 307 Q N -0.007 119.785 119.800 -0.012 0.000 2.123 307 Q HA -0.081 4.260 4.340 0.002 0.000 0.199 307 Q C 2.158 178.157 176.000 -0.003 0.000 0.966 307 Q CA 0.964 56.771 55.803 0.008 0.000 0.845 307 Q CB 0.143 28.902 28.738 0.034 0.000 0.907 307 Q HN 0.098 nan 8.270 nan 0.000 0.439 308 V N 1.561 121.461 119.914 -0.022 0.000 2.287 308 V HA -0.259 3.862 4.120 0.002 0.000 0.248 308 V C 1.958 178.021 176.094 -0.051 0.000 1.053 308 V CA 1.581 63.852 62.300 -0.048 0.000 1.027 308 V CB -0.474 31.272 31.823 -0.128 0.000 0.646 308 V HN 0.266 nan 8.190 nan 0.000 0.447 309 K N -0.053 120.287 120.400 -0.099 0.000 2.442 309 K HA -0.137 4.184 4.320 0.002 0.000 0.199 309 K C 1.859 178.449 176.600 -0.016 0.000 1.044 309 K CA 0.827 57.069 56.287 -0.075 0.000 0.941 309 K CB -0.164 32.248 32.500 -0.147 0.000 0.759 309 K HN 0.465 nan 8.250 nan 0.000 0.472 310 Q N -0.149 119.649 119.800 -0.004 0.000 2.282 310 Q HA 0.162 4.503 4.340 0.002 0.000 0.206 310 Q C 0.405 176.430 176.000 0.041 0.000 0.878 310 Q CA 0.102 55.918 55.803 0.022 0.000 0.944 310 Q CB 0.449 29.200 28.738 0.022 0.000 1.100 310 Q HN 0.264 nan 8.270 nan 0.000 0.509 311 L N 1.807 123.054 121.223 0.040 0.000 2.395 311 L HA 0.133 4.474 4.340 0.002 0.000 0.268 311 L C 1.649 178.567 176.870 0.080 0.000 1.223 311 L CA -0.002 54.878 54.840 0.067 0.000 1.093 311 L CB 0.135 42.230 42.059 0.060 0.000 1.349 311 L HN -0.002 nan 8.230 nan 0.000 0.427 312 K N 1.423 121.883 120.400 0.100 0.000 2.031 312 K HA -0.205 4.116 4.320 0.002 0.000 0.205 312 K C 1.816 178.497 176.600 0.135 0.000 1.049 312 K CA 1.403 57.754 56.287 0.106 0.000 0.939 312 K CB 0.013 32.579 32.500 0.110 0.000 0.717 312 K HN 0.429 nan 8.250 nan 0.000 0.438 313 Y N 1.121 121.453 120.300 0.052 0.000 2.263 313 Y HA -0.133 4.419 4.550 0.003 0.000 0.292 313 Y C 1.895 177.841 175.900 0.076 0.000 1.130 313 Y CA 0.944 59.081 58.100 0.062 0.000 1.179 313 Y CB -0.015 38.484 38.460 0.065 0.000 0.998 313 Y HN -0.163 nan 8.280 nan 0.000 0.532 314 V N -0.187 119.813 119.914 0.142 0.000 2.324 314 V HA -0.334 3.788 4.120 0.002 0.000 0.250 314 V C 2.583 178.683 176.094 0.010 0.000 1.060 314 V CA 2.005 64.354 62.300 0.082 0.000 1.042 314 V CB -1.577 30.313 31.823 0.112 0.000 0.650 314 V HN 0.609 nan 8.190 nan 0.000 0.450 315 G N -0.766 108.039 108.800 0.009 0.000 2.440 315 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 315 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 315 G C 1.616 176.460 174.900 -0.095 0.000 1.154 315 G CA 1.268 46.361 45.100 -0.011 0.000 0.767 315 G HN 0.457 nan 8.290 nan 0.000 0.552 316 M N -0.113 119.394 119.600 -0.155 0.000 2.132 316 M HA -0.003 4.478 4.480 0.002 0.000 0.263 316 M C 2.672 178.774 176.300 -0.330 0.000 1.065 316 M CA 0.648 55.797 55.300 -0.252 0.000 1.122 316 M CB -0.269 32.188 32.600 -0.239 0.000 1.365 316 M HN 0.084 nan 8.290 nan 0.000 0.411 317 V N 0.829 120.558 119.914 -0.308 0.000 2.282 317 V HA -0.307 3.815 4.120 0.002 0.000 0.249 317 V C 2.271 178.417 176.094 0.086 0.000 1.057 317 V CA 1.944 64.211 62.300 -0.055 0.000 1.032 317 V CB -0.709 31.164 31.823 0.084 0.000 0.645 317 V HN 0.466 nan 8.190 nan 0.000 0.447 318 L N -0.153 121.087 121.223 0.029 0.000 2.056 318 L HA -0.140 4.201 4.340 0.002 0.000 0.207 318 L C 2.491 179.363 176.870 0.003 0.000 1.078 318 L CA 1.410 56.300 54.840 0.084 0.000 0.749 318 L CB -0.734 41.383 42.059 0.096 0.000 0.901 318 L HN 0.379 nan 8.230 nan 0.000 0.433 319 N N 0.049 118.613 118.700 -0.227 0.000 2.084 319 N HA -0.232 4.509 4.740 0.002 0.000 0.190 319 N C 1.854 176.989 175.510 -0.625 0.000 1.030 319 N CA 1.393 54.116 53.050 -0.544 0.000 0.849 319 N CB -0.129 37.504 38.487 -1.422 0.000 1.012 319 N HN 0.289 nan 8.380 nan 0.000 0.423 320 E N 0.984 120.862 120.200 -0.537 0.000 2.204 320 E HA 0.025 4.376 4.350 0.002 0.000 0.194 320 E C 1.696 178.232 176.600 -0.107 0.000 0.989 320 E CA 0.946 57.150 56.400 -0.327 0.000 0.824 320 E CB -0.172 29.149 29.700 -0.631 0.000 0.756 320 E HN 0.313 nan 8.360 nan 0.000 0.477 321 A N 0.361 123.303 122.820 0.203 0.000 1.873 321 A HA -0.093 4.229 4.320 0.002 0.000 0.215 321 A C 2.217 179.919 177.584 0.196 0.000 1.186 321 A CA 1.261 53.525 52.037 0.379 0.000 0.616 321 A CB -0.696 18.604 19.000 0.498 0.000 0.823 321 A HN 0.338 nan 8.150 nan 0.000 0.442 322 L N -1.005 120.300 121.223 0.137 0.000 2.131 322 L HA -0.169 4.172 4.340 0.002 0.000 0.210 322 L C 2.768 179.725 176.870 0.145 0.000 1.092 322 L CA 1.526 56.431 54.840 0.109 0.000 0.759 322 L CB -0.420 41.688 42.059 0.082 0.000 0.903 322 L HN 0.452 nan 8.230 nan 0.000 0.435 323 R N 0.440 120.990 120.500 0.082 0.000 2.070 323 R HA -0.171 4.170 4.340 0.002 0.000 0.233 323 R C 2.319 178.534 176.300 -0.141 0.000 1.137 323 R CA 1.542 57.547 56.100 -0.159 0.000 0.945 323 R CB -0.198 29.820 30.300 -0.469 0.000 0.845 323 R HN 0.273 nan 8.270 nan 0.000 0.430 324 L N -1.301 119.764 121.223 -0.264 0.000 2.023 324 L HA -0.087 4.254 4.340 0.002 0.000 0.205 324 L C 0.480 176.870 176.870 -0.800 0.000 1.073 324 L CA 1.108 55.633 54.840 -0.526 0.000 0.745 324 L CB -0.086 41.700 42.059 -0.456 0.000 0.900 324 L HN 0.237 nan 8.230 nan 0.000 0.435 325 W N 0.183 121.400 121.300 -0.139 0.000 2.291 325 W HA 0.302 4.963 4.660 0.002 0.000 0.288 325 W C -2.246 174.089 176.519 -0.306 0.000 0.976 325 W CA -1.965 55.150 57.345 -0.384 0.000 1.744 325 W CB 0.305 29.129 29.460 -1.059 0.000 1.815 325 W HN -0.192 nan 8.180 nan 0.000 0.396 326 P HA -0.031 nan 4.420 nan 0.000 0.261 326 P C 1.128 178.433 177.300 0.008 0.000 1.203 326 P CA 0.711 63.808 63.100 -0.006 0.000 0.767 326 P CB 1.039 32.719 31.700 -0.033 0.000 0.785 327 T N 0.677 115.241 114.554 0.017 0.000 2.962 327 T HA -0.028 4.324 4.350 0.002 0.000 0.270 327 T C 1.077 175.815 174.700 0.063 0.000 1.088 327 T CA 0.705 62.853 62.100 0.080 0.000 1.127 327 T CB -0.171 68.779 68.868 0.137 0.000 0.883 327 T HN 0.460 nan 8.240 nan 0.000 0.493 328 A N 3.219 126.062 122.820 0.038 0.000 2.736 328 A HA 0.552 4.874 4.320 0.002 0.000 0.335 328 A C -1.292 176.328 177.584 0.061 0.000 1.446 328 A CA -1.693 50.386 52.037 0.071 0.000 1.028 328 A CB 0.670 19.744 19.000 0.124 0.000 1.154 328 A HN 0.212 nan 8.150 nan 0.000 0.507 329 P HA 0.108 nan 4.420 nan 0.000 0.237 329 P C 0.321 177.627 177.300 0.010 0.000 1.178 329 P CA 1.305 64.425 63.100 0.033 0.000 0.766 329 P CB 0.282 32.019 31.700 0.063 0.000 0.876 330 A N -0.164 122.684 122.820 0.046 0.000 2.606 330 A HA 0.705 5.026 4.320 0.002 0.000 0.293 330 A C -1.515 176.134 177.584 0.108 0.000 1.082 330 A CA -0.680 51.352 52.037 -0.009 0.000 0.685 330 A CB 0.965 19.951 19.000 -0.024 0.000 1.284 330 A HN 0.059 nan 8.150 nan 0.000 0.408 331 F N -0.158 119.746 119.950 -0.077 0.000 2.608 331 F HA 0.782 5.310 4.527 0.002 0.000 0.309 331 F C -0.063 175.662 175.800 -0.124 0.000 1.103 331 F CA -0.526 57.419 58.000 -0.091 0.000 0.954 331 F CB 1.418 40.358 39.000 -0.099 0.000 1.267 331 F HN 0.697 nan 8.300 nan 0.000 0.444 332 S N 3.335 119.038 115.700 0.005 0.000 2.617 332 S HA 0.900 5.372 4.470 0.002 0.000 0.283 332 S C -1.006 173.620 174.600 0.042 0.000 1.189 332 S CA -0.582 57.566 58.200 -0.086 0.000 1.036 332 S CB 1.664 64.802 63.200 -0.103 0.000 1.014 332 S HN 0.803 nan 8.310 nan 0.000 0.522 333 L N 1.205 122.437 121.223 0.014 0.000 2.257 333 L HA 0.736 5.077 4.340 0.002 0.000 0.257 333 L C -1.159 175.878 176.870 0.278 0.000 1.033 333 L CA -1.234 53.692 54.840 0.143 0.000 0.835 333 L CB 1.950 44.017 42.059 0.015 0.000 1.398 333 L HN 0.938 nan 8.230 nan 0.000 0.429 334 Y N -0.621 119.799 120.300 0.200 0.000 2.597 334 Y HA 0.839 5.391 4.550 0.002 0.000 0.340 334 Y C -0.696 175.402 175.900 0.330 0.000 1.097 334 Y CA -1.682 56.555 58.100 0.228 0.000 1.037 334 Y CB 1.071 39.630 38.460 0.166 0.000 1.305 334 Y HN 0.577 nan 8.280 nan 0.000 0.463 335 A N 3.115 126.047 122.820 0.186 0.000 2.409 335 A HA 0.338 4.659 4.320 0.002 0.000 0.267 335 A C 0.545 177.932 177.584 -0.328 0.000 1.127 335 A CA -0.476 51.446 52.037 -0.191 0.000 0.795 335 A CB 0.297 19.259 19.000 -0.063 0.000 1.061 335 A HN 0.946 nan 8.150 nan 0.000 0.502 336 K N 0.770 120.864 120.400 -0.511 0.000 2.062 336 K HA -0.014 4.307 4.320 0.002 0.000 0.205 336 K C 0.201 176.685 176.600 -0.194 0.000 1.051 336 K CA 1.161 57.231 56.287 -0.360 0.000 0.941 336 K CB 0.092 32.386 32.500 -0.344 0.000 0.719 336 K HN 0.757 nan 8.250 nan 0.000 0.440 337 E N 0.448 120.515 120.200 -0.222 0.000 2.429 337 E HA 0.151 4.503 4.350 0.002 0.000 0.276 337 E C -1.411 175.105 176.600 -0.140 0.000 0.953 337 E CA -0.787 55.528 56.400 -0.142 0.000 0.787 337 E CB 1.226 30.849 29.700 -0.128 0.000 1.307 337 E HN -0.045 nan 8.360 nan 0.000 0.458 338 D N 0.924 121.274 120.400 -0.083 0.000 2.648 338 D HA 0.142 4.783 4.640 0.002 0.000 0.229 338 D C -0.062 176.190 176.300 -0.079 0.000 1.119 338 D CA 1.317 55.282 54.000 -0.058 0.000 0.850 338 D CB 0.456 41.235 40.800 -0.035 0.000 1.169 338 D HN 0.218 nan 8.370 nan 0.000 0.489 339 T N 0.356 114.876 114.554 -0.057 0.000 2.739 339 T HA 0.514 4.865 4.350 0.002 0.000 0.303 339 T C -1.671 173.044 174.700 0.025 0.000 1.389 339 T CA -0.710 61.361 62.100 -0.048 0.000 1.001 339 T CB 1.002 69.788 68.868 -0.137 0.000 1.436 339 T HN -0.005 nan 8.240 nan 0.000 0.500 340 V N 3.000 122.938 119.914 0.041 0.000 2.409 340 V HA 0.612 4.733 4.120 0.002 0.000 0.291 340 V C -0.338 175.823 176.094 0.112 0.000 1.020 340 V CA -0.778 61.563 62.300 0.069 0.000 0.848 340 V CB 1.225 33.065 31.823 0.029 0.000 0.990 340 V HN 0.784 nan 8.190 nan 0.000 0.430 341 L N 4.442 125.762 121.223 0.162 0.000 2.312 341 L HA 0.759 5.100 4.340 0.002 0.000 0.281 341 L C 1.208 178.175 176.870 0.163 0.000 1.070 341 L CA 1.399 56.347 54.840 0.181 0.000 0.805 341 L CB 1.254 43.425 42.059 0.187 0.000 1.174 341 L HN 0.930 nan 8.230 nan 0.000 0.434 342 G N 2.979 111.851 108.800 0.119 0.000 2.200 342 G HA2 -0.212 3.749 3.960 0.002 0.000 0.267 342 G HA3 -0.212 3.749 3.960 0.002 0.000 0.267 342 G C 0.992 175.896 174.900 0.007 0.000 0.993 342 G CA 0.647 45.799 45.100 0.087 0.000 0.701 342 G HN 2.015 nan 8.290 nan 0.000 0.524 343 G N -0.583 108.217 108.800 -0.000 0.000 2.249 343 G HA2 -0.002 3.959 3.960 0.002 0.000 0.273 343 G HA3 -0.002 3.959 3.960 0.002 0.000 0.273 343 G C 0.606 175.442 174.900 -0.105 0.000 1.036 343 G CA 1.605 46.683 45.100 -0.037 0.000 0.824 343 G HN 1.980 nan 8.290 nan 0.000 0.504 344 E N -2.995 117.103 120.200 -0.171 0.000 2.330 344 E HA 0.020 4.371 4.350 0.002 0.000 0.204 344 E C -0.324 176.058 176.600 -0.364 0.000 1.024 344 E CA -0.428 55.772 56.400 -0.332 0.000 1.545 344 E CB 0.183 29.562 29.700 -0.533 0.000 3.224 344 E HN 0.391 nan 8.360 nan 0.000 1.075 345 Y N 3.793 124.104 120.300 0.019 0.000 2.535 345 Y HA 0.445 4.996 4.550 0.002 0.000 0.349 345 Y C -2.398 173.519 175.900 0.029 0.000 0.992 345 Y CA -2.738 55.375 58.100 0.022 0.000 1.248 345 Y CB 0.668 39.138 38.460 0.017 0.000 1.124 345 Y HN -0.009 nan 8.280 nan 0.000 0.520 346 P HA 0.218 nan 4.420 nan 0.000 0.276 346 P C -0.654 176.708 177.300 0.103 0.000 1.235 346 P CA -0.007 63.148 63.100 0.092 0.000 0.772 346 P CB 0.932 32.664 31.700 0.054 0.000 0.871 347 L N 2.426 123.707 121.223 0.096 0.000 2.333 347 L HA 0.504 4.845 4.340 0.002 0.000 0.269 347 L C 0.623 177.528 176.870 0.059 0.000 1.010 347 L CA -0.816 54.081 54.840 0.096 0.000 0.818 347 L CB 1.941 44.091 42.059 0.151 0.000 1.306 347 L HN 0.253 nan 8.230 nan 0.000 0.430 348 E N 1.071 121.304 120.200 0.054 0.000 2.212 348 E HA 0.220 4.571 4.350 0.002 0.000 0.270 348 E C -0.863 175.758 176.600 0.035 0.000 0.956 348 E CA -1.004 55.415 56.400 0.032 0.000 0.825 348 E CB 2.138 31.855 29.700 0.029 0.000 1.167 348 E HN 0.313 nan 8.360 nan 0.000 0.400 349 K N 0.915 121.321 120.400 0.010 0.000 2.440 349 K HA -0.091 4.231 4.320 0.002 0.000 0.275 349 K C 0.594 177.233 176.600 0.066 0.000 1.082 349 K CA 1.311 57.606 56.287 0.015 0.000 1.135 349 K CB -0.352 32.142 32.500 -0.011 0.000 0.864 349 K HN 0.794 nan 8.250 nan 0.000 0.479 350 G N 3.444 112.336 108.800 0.153 0.000 2.259 350 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 350 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 350 G C -0.412 174.601 174.900 0.188 0.000 1.001 350 G CA -0.031 45.190 45.100 0.200 0.000 0.627 350 G HN 0.718 nan 8.290 nan 0.000 0.501 351 D N 1.515 122.004 120.400 0.148 0.000 2.488 351 D HA 0.393 5.035 4.640 0.002 0.000 0.238 351 D C 0.576 176.973 176.300 0.162 0.000 1.138 351 D CA 0.582 54.656 54.000 0.123 0.000 0.873 351 D CB 0.893 41.753 40.800 0.101 0.000 1.183 351 D HN 0.625 nan 8.370 nan 0.000 0.458 352 E N 2.276 122.529 120.200 0.088 0.000 2.191 352 E HA 0.419 4.770 4.350 0.002 0.000 0.278 352 E C -1.031 175.530 176.600 -0.065 0.000 0.972 352 E CA -0.658 55.774 56.400 0.054 0.000 0.804 352 E CB 0.746 30.452 29.700 0.010 0.000 1.110 352 E HN 0.336 nan 8.360 nan 0.000 0.394 353 L N 3.925 125.075 121.223 -0.122 0.000 2.346 353 L HA 0.467 4.808 4.340 0.002 0.000 0.276 353 L C -0.244 176.394 176.870 -0.386 0.000 1.006 353 L CA -0.978 53.693 54.840 -0.283 0.000 0.817 353 L CB 1.840 43.697 42.059 -0.336 0.000 1.272 353 L HN 0.543 nan 8.230 nan 0.000 0.421 354 M N 3.367 122.619 119.600 -0.580 0.000 2.072 354 M HA 0.309 4.791 4.480 0.002 0.000 0.331 354 M C -0.705 175.254 176.300 -0.569 0.000 1.004 354 M CA -0.663 54.238 55.300 -0.664 0.000 0.952 354 M CB 1.783 33.699 32.600 -1.139 0.000 1.511 354 M HN 0.198 nan 8.290 nan 0.000 0.422 355 V N 5.361 124.897 119.914 -0.630 0.000 2.439 355 V HA 0.060 4.182 4.120 0.002 0.000 0.271 355 V C 0.109 175.932 176.094 -0.451 0.000 1.040 355 V CA -0.441 61.464 62.300 -0.659 0.000 1.002 355 V CB 0.821 31.905 31.823 -1.231 0.000 1.000 355 V HN 0.563 nan 8.190 nan 0.000 0.477 356 L N 7.209 128.281 121.223 -0.252 0.000 2.352 356 L HA 0.430 4.772 4.340 0.002 0.000 0.272 356 L C 0.943 177.706 176.870 -0.178 0.000 1.109 356 L CA 0.500 55.263 54.840 -0.128 0.000 0.952 356 L CB 0.351 42.400 42.059 -0.018 0.000 1.314 356 L HN 0.586 nan 8.230 nan 0.000 0.427 357 I N 4.287 124.724 120.570 -0.222 0.000 2.286 357 I HA -0.154 4.017 4.170 0.002 0.000 0.248 357 I C -0.607 175.243 176.117 -0.445 0.000 1.115 357 I CA 0.881 61.967 61.300 -0.357 0.000 1.392 357 I CB -1.262 36.548 38.000 -0.317 0.000 1.065 357 I HN 0.471 nan 8.210 nan 0.000 0.418 358 P HA -0.183 nan 4.420 nan 0.000 0.215 358 P C 1.671 178.854 177.300 -0.195 0.000 1.157 358 P CA 1.336 64.301 63.100 -0.224 0.000 0.874 358 P CB -0.049 31.578 31.700 -0.123 0.000 0.790 359 Q N -0.803 118.922 119.800 -0.125 0.000 2.046 359 Q HA -0.133 4.208 4.340 0.002 0.000 0.200 359 Q C 2.163 178.145 176.000 -0.030 0.000 0.975 359 Q CA 1.111 56.875 55.803 -0.064 0.000 0.836 359 Q CB -1.461 27.267 28.738 -0.017 0.000 0.896 359 Q HN 0.191 nan 8.270 nan 0.000 0.428 360 L N 0.511 121.698 121.223 -0.059 0.000 2.013 360 L HA -0.226 4.115 4.340 0.002 0.000 0.212 360 L C 1.853 178.853 176.870 0.217 0.000 1.073 360 L CA 2.045 56.911 54.840 0.044 0.000 0.753 360 L CB -0.874 41.175 42.059 -0.016 0.000 0.890 360 L HN 0.343 nan 8.230 nan 0.000 0.432 361 H N -1.237 117.851 119.070 0.030 0.000 2.561 361 H HA 0.021 4.578 4.556 0.003 0.000 0.278 361 H C 1.370 176.464 175.328 -0.390 0.000 1.014 361 H CA 0.421 56.380 56.048 -0.149 0.000 1.211 361 H CB 0.149 29.765 29.762 -0.243 0.000 1.365 361 H HN 0.372 nan 8.280 nan 0.000 0.594 362 R N 0.522 121.003 120.500 -0.031 0.000 2.432 362 R HA -0.001 4.340 4.340 0.002 0.000 0.260 362 R C -0.145 176.224 176.300 0.114 0.000 0.935 362 R CA -0.206 55.867 56.100 -0.046 0.000 1.080 362 R CB 0.527 30.771 30.300 -0.093 0.000 1.155 362 R HN 0.118 nan 8.270 nan 0.000 0.531 363 D N 1.837 122.381 120.400 0.241 0.000 2.402 363 D HA -0.055 4.586 4.640 0.002 0.000 0.268 363 D C 0.449 176.904 176.300 0.258 0.000 1.294 363 D CA 0.595 54.730 54.000 0.225 0.000 0.945 363 D CB 0.800 41.733 40.800 0.222 0.000 1.112 363 D HN 0.014 nan 8.370 nan 0.000 0.517 364 K N 1.509 121.996 120.400 0.146 0.000 2.283 364 K HA -0.107 4.214 4.320 0.002 0.000 0.202 364 K C 1.905 178.540 176.600 0.060 0.000 1.048 364 K CA 1.304 57.658 56.287 0.113 0.000 0.948 364 K CB 0.006 32.546 32.500 0.066 0.000 0.742 364 K HN 0.560 nan 8.250 nan 0.000 0.458 365 T N -1.095 113.481 114.554 0.037 0.000 2.962 365 T HA -0.067 4.285 4.350 0.002 0.000 0.270 365 T C 1.691 176.344 174.700 -0.078 0.000 1.088 365 T CA 0.862 62.955 62.100 -0.012 0.000 1.127 365 T CB -0.045 68.820 68.868 -0.006 0.000 0.883 365 T HN -0.004 nan 8.240 nan 0.000 0.493 366 I N -1.483 119.010 120.570 -0.128 0.000 2.947 366 I HA 0.303 4.474 4.170 0.002 0.000 0.263 366 I C 1.413 177.251 176.117 -0.465 0.000 1.130 366 I CA 0.227 61.286 61.300 -0.401 0.000 1.448 366 I CB 0.108 37.703 38.000 -0.675 0.000 1.222 366 I HN 0.240 nan 8.210 nan 0.000 0.453 367 W N 0.827 122.083 121.300 -0.072 0.000 3.177 367 W HA 0.576 5.237 4.660 0.002 0.000 0.309 367 W C 1.237 177.699 176.519 -0.096 0.000 1.224 367 W CA 0.527 57.805 57.345 -0.111 0.000 1.718 367 W CB -0.174 29.214 29.460 -0.120 0.000 1.078 367 W HN 0.164 nan 8.180 nan 0.000 0.618 368 G N 1.789 110.647 108.800 0.097 0.000 2.660 368 G HA2 -0.305 3.657 3.960 0.002 0.000 0.247 368 G HA3 -0.305 3.657 3.960 0.002 0.000 0.247 368 G C 0.267 175.199 174.900 0.053 0.000 1.328 368 G CA -0.032 45.097 45.100 0.047 0.000 0.884 368 G HN 0.159 nan 8.290 nan 0.000 0.531 369 D N -0.602 119.815 120.400 0.028 0.000 2.234 369 D HA 0.066 4.708 4.640 0.002 0.000 0.205 369 D C 0.699 177.009 176.300 0.017 0.000 0.962 369 D CA 1.196 55.209 54.000 0.022 0.000 0.855 369 D CB 0.063 40.871 40.800 0.014 0.000 0.951 369 D HN 0.306 nan 8.370 nan 0.000 0.500 370 D N 0.707 121.114 120.400 0.012 0.000 2.639 370 D HA 0.056 4.697 4.640 0.002 0.000 0.233 370 D C 1.579 177.866 176.300 -0.022 0.000 1.161 370 D CA -0.124 53.875 54.000 -0.002 0.000 1.003 370 D CB 1.261 42.058 40.800 -0.004 0.000 1.034 370 D HN 0.112 nan 8.370 nan 0.000 0.514 371 V N -0.912 118.984 119.914 -0.029 0.000 2.809 371 V HA -0.042 4.080 4.120 0.002 0.000 0.256 371 V C 1.504 177.517 176.094 -0.134 0.000 1.080 371 V CA 0.952 63.199 62.300 -0.088 0.000 1.102 371 V CB -0.028 31.746 31.823 -0.081 0.000 0.705 371 V HN 0.090 nan 8.190 nan 0.000 0.475 372 E N 0.240 120.397 120.200 -0.071 0.000 2.478 372 E HA 0.113 4.465 4.350 0.002 0.000 0.194 372 E C 0.542 177.140 176.600 -0.003 0.000 1.045 372 E CA 0.029 56.405 56.400 -0.041 0.000 0.868 372 E CB 0.004 29.717 29.700 0.021 0.000 0.885 372 E HN 0.660 nan 8.360 nan 0.000 0.505 373 E N 0.539 120.724 120.200 -0.025 0.000 2.360 373 E HA 0.036 4.388 4.350 0.002 0.000 0.269 373 E C -0.541 176.031 176.600 -0.046 0.000 1.022 373 E CA -0.286 56.115 56.400 0.003 0.000 0.887 373 E CB 0.398 30.091 29.700 -0.011 0.000 0.990 373 E HN -0.025 nan 8.360 nan 0.000 0.426 374 F N 3.838 123.703 119.950 -0.141 0.000 2.423 374 F HA 0.187 4.715 4.527 0.002 0.000 0.356 374 F C 0.085 175.818 175.800 -0.111 0.000 1.170 374 F CA -0.301 57.552 58.000 -0.245 0.000 1.163 374 F CB 0.184 39.010 39.000 -0.289 0.000 1.318 374 F HN 0.152 nan 8.300 nan 0.000 0.569 375 R N 6.897 127.096 120.500 -0.503 0.000 2.487 375 R HA 0.270 4.611 4.340 0.002 0.000 0.288 375 R C -2.136 173.925 176.300 -0.397 0.000 1.394 375 R CA -1.545 54.360 56.100 -0.325 0.000 1.155 375 R CB 1.045 31.254 30.300 -0.151 0.000 1.156 375 R HN 0.296 nan 8.270 nan 0.000 0.553 376 P HA -0.135 nan 4.420 nan 0.000 0.220 376 P C 0.249 177.491 177.300 -0.096 0.000 1.148 376 P CA 0.986 63.866 63.100 -0.366 0.000 0.803 376 P CB 0.446 31.809 31.700 -0.561 0.000 0.782 377 E N -0.621 119.566 120.200 -0.022 0.000 2.409 377 E HA -0.105 4.246 4.350 0.002 0.000 0.198 377 E C 1.813 178.394 176.600 -0.033 0.000 1.024 377 E CA 0.514 56.943 56.400 0.048 0.000 0.861 377 E CB -0.595 29.158 29.700 0.088 0.000 0.788 377 E HN 0.252 nan 8.360 nan 0.000 0.521 378 R N -0.423 120.003 120.500 -0.124 0.000 2.170 378 R HA -0.125 4.216 4.340 0.002 0.000 0.242 378 R C 0.682 176.732 176.300 -0.416 0.000 1.145 378 R CA 0.984 56.921 56.100 -0.272 0.000 0.984 378 R CB -0.247 29.819 30.300 -0.390 0.000 0.869 378 R HN 0.207 nan 8.270 nan 0.000 0.455 379 F N -0.050 119.831 119.950 -0.115 0.000 2.730 379 F HA 0.131 4.660 4.527 0.002 0.000 0.295 379 F C 1.713 177.479 175.800 -0.056 0.000 1.143 379 F CA -0.343 57.590 58.000 -0.113 0.000 1.367 379 F CB 0.398 39.288 39.000 -0.184 0.000 0.970 379 F HN -0.079 nan 8.300 nan 0.000 0.514 380 E N 0.955 121.194 120.200 0.064 0.000 2.072 380 E HA -0.132 4.220 4.350 0.002 0.000 0.191 380 E C 0.298 176.928 176.600 0.050 0.000 0.985 380 E CA 1.177 57.617 56.400 0.067 0.000 0.801 380 E CB 0.023 29.750 29.700 0.044 0.000 0.750 380 E HN 0.060 nan 8.360 nan 0.000 0.452 381 N N 0.081 118.788 118.700 0.012 0.000 2.976 381 N HA 0.203 4.945 4.740 0.002 0.000 0.255 381 N C -2.323 173.190 175.510 0.005 0.000 1.312 381 N CA -1.547 51.507 53.050 0.006 0.000 0.897 381 N CB 1.368 39.842 38.487 -0.021 0.000 1.184 381 N HN 0.021 nan 8.380 nan 0.000 0.497 382 P HA -0.102 nan 4.420 nan 0.000 0.219 382 P C 0.882 178.211 177.300 0.049 0.000 1.146 382 P CA 1.088 64.247 63.100 0.097 0.000 0.808 382 P CB 0.449 32.245 31.700 0.159 0.000 0.779 383 S N 0.369 116.087 115.700 0.030 0.000 2.353 383 S HA -0.182 4.289 4.470 0.002 0.000 0.222 383 S C 2.109 176.698 174.600 -0.018 0.000 1.035 383 S CA 1.517 59.724 58.200 0.011 0.000 1.025 383 S CB -1.277 61.929 63.200 0.010 0.000 0.902 383 S HN 0.203 nan 8.310 nan 0.000 0.440 384 A N 0.860 123.657 122.820 -0.038 0.000 2.119 384 A HA 0.211 4.532 4.320 0.002 0.000 0.217 384 A C 0.917 178.434 177.584 -0.113 0.000 1.153 384 A CA 0.276 52.272 52.037 -0.068 0.000 0.692 384 A CB -0.662 18.295 19.000 -0.072 0.000 0.799 384 A HN 0.468 nan 8.150 nan 0.000 0.458 385 I N 1.598 122.093 120.570 -0.125 0.000 2.618 385 I HA 0.078 4.250 4.170 0.002 0.000 0.284 385 I C -1.996 174.038 176.117 -0.138 0.000 1.146 385 I CA -1.614 59.569 61.300 -0.196 0.000 1.425 385 I CB 0.614 38.506 38.000 -0.181 0.000 1.383 385 I HN 0.097 nan 8.210 nan 0.000 0.562 386 P HA -0.010 nan 4.420 nan 0.000 0.268 386 P C -0.615 176.653 177.300 -0.054 0.000 1.208 386 P CA -0.290 62.745 63.100 -0.108 0.000 0.777 386 P CB 0.417 32.035 31.700 -0.136 0.000 0.875 387 Q N 1.199 120.979 119.800 -0.032 0.000 2.392 387 Q HA -0.018 4.323 4.340 0.002 0.000 0.262 387 Q C 0.035 176.038 176.000 0.005 0.000 1.003 387 Q CA 0.106 55.858 55.803 -0.085 0.000 0.888 387 Q CB -0.056 28.587 28.738 -0.160 0.000 1.260 387 Q HN 0.559 nan 8.270 nan 0.000 0.435 388 H N -0.119 119.021 119.070 0.117 0.000 3.395 388 H HA -0.301 4.256 4.556 0.002 0.000 0.222 388 H C 0.743 176.186 175.328 0.192 0.000 1.099 388 H CA 0.636 56.770 56.048 0.143 0.000 1.182 388 H CB -1.430 28.392 29.762 0.099 0.000 1.188 388 H HN 0.655 nan 8.280 nan 0.000 0.317 389 A N 0.167 123.148 122.820 0.268 0.000 1.898 389 A HA 0.110 4.432 4.320 0.002 0.000 0.214 389 A C 0.688 178.688 177.584 0.694 0.000 1.183 389 A CA 1.009 53.235 52.037 0.314 0.000 0.622 389 A CB 0.180 19.162 19.000 -0.031 0.000 0.824 389 A HN 0.241 nan 8.150 nan 0.000 0.444 390 F N 1.080 121.297 119.950 0.446 0.000 2.332 390 F HA 0.496 5.025 4.527 0.003 0.000 0.368 390 F C 0.025 176.092 175.800 0.444 0.000 1.110 390 F CA -1.272 57.029 58.000 0.500 0.000 1.087 390 F CB 1.000 40.277 39.000 0.461 0.000 1.235 390 F HN -0.037 nan 8.300 nan 0.000 0.470 391 K N 7.422 128.048 120.400 0.377 0.000 3.271 391 K HA 0.217 4.538 4.320 0.002 0.000 0.192 391 K C -2.246 174.338 176.600 -0.026 0.000 1.108 391 K CA -1.114 55.256 56.287 0.140 0.000 0.902 391 K CB 0.892 33.556 32.500 0.273 0.000 0.889 391 K HN 0.311 nan 8.250 nan 0.000 0.520 392 P HA 0.009 nan 4.420 nan 0.000 0.249 392 P C 0.045 176.967 177.300 -0.631 0.000 1.229 392 P CA 0.431 63.262 63.100 -0.449 0.000 0.788 392 P CB 0.052 31.346 31.700 -0.676 0.000 1.072 393 F N 0.188 120.052 119.950 -0.143 0.000 2.791 393 F HA 0.491 5.019 4.527 0.002 0.000 0.308 393 F C 1.595 177.262 175.800 -0.221 0.000 1.138 393 F CA 0.128 58.047 58.000 -0.134 0.000 1.294 393 F CB 0.005 38.942 39.000 -0.105 0.000 0.975 393 F HN 0.008 nan 8.300 nan 0.000 0.512 394 G N 1.590 110.241 108.800 -0.249 0.000 2.693 394 G HA2 -0.285 3.677 3.960 0.002 0.000 0.226 394 G HA3 -0.285 3.677 3.960 0.002 0.000 0.226 394 G C -0.902 173.714 174.900 -0.474 0.000 1.354 394 G CA -0.387 44.289 45.100 -0.707 0.000 0.873 394 G HN 0.535 nan 8.290 nan 0.000 0.562 395 N N -0.338 118.051 118.700 -0.519 0.000 2.229 395 N HA 0.677 5.418 4.740 0.002 0.000 0.298 395 N C 0.944 176.393 175.510 -0.101 0.000 1.114 395 N CA 1.484 54.427 53.050 -0.178 0.000 0.776 395 N CB 1.547 39.996 38.487 -0.063 0.000 1.501 395 N HN 2.374 nan 8.380 nan 0.000 0.474 396 G N 1.922 110.722 108.800 0.000 0.000 2.611 396 G HA2 -0.429 3.533 3.960 0.002 0.000 0.301 396 G HA3 -0.429 3.533 3.960 0.002 0.000 0.301 396 G C 0.731 175.636 174.900 0.008 0.000 1.233 396 G CA 0.980 46.091 45.100 0.018 0.000 0.993 396 G HN 0.844 nan 8.290 nan 0.000 0.553 397 Q N -0.313 119.489 119.800 0.003 0.000 2.172 397 Q HA 0.050 4.391 4.340 0.002 0.000 0.200 397 Q C 1.919 177.961 176.000 0.069 0.000 0.964 397 Q CA 1.322 57.157 55.803 0.053 0.000 0.855 397 Q CB -0.003 28.777 28.738 0.070 0.000 0.918 397 Q HN 0.478 nan 8.270 nan 0.000 0.444 398 R N 1.138 121.582 120.500 -0.094 0.000 2.423 398 R HA 0.381 4.722 4.340 0.002 0.000 0.248 398 R C 0.176 176.373 176.300 -0.173 0.000 1.019 398 R CA 0.360 56.365 56.100 -0.159 0.000 1.119 398 R CB -0.439 29.664 30.300 -0.329 0.000 1.176 398 R HN 0.317 nan 8.270 nan 0.000 0.526 399 A N 0.434 123.198 122.820 -0.094 0.000 2.386 399 A HA 0.048 4.369 4.320 0.002 0.000 0.246 399 A C 0.307 177.852 177.584 -0.065 0.000 1.089 399 A CA -0.422 51.554 52.037 -0.102 0.000 0.790 399 A CB 0.358 19.336 19.000 -0.037 0.000 1.042 399 A HN 0.479 nan 8.150 nan 0.000 0.497 400 C N 2.397 121.673 119.300 -0.040 0.000 2.601 400 C HA 0.069 4.531 4.460 0.002 0.000 0.405 400 C C 1.782 176.721 174.990 -0.086 0.000 1.441 400 C CA 0.273 59.279 59.018 -0.020 0.000 1.555 400 C CB -2.133 25.706 27.740 0.166 0.000 2.450 400 C HN 0.767 nan 8.230 nan 0.000 0.614 401 I N 4.552 125.051 120.570 -0.118 0.000 2.546 401 I HA 0.047 4.218 4.170 0.002 0.000 0.255 401 I C 1.949 177.740 176.117 -0.542 0.000 1.163 401 I CA 1.766 62.947 61.300 -0.199 0.000 1.457 401 I CB -0.031 37.923 38.000 -0.077 0.000 1.092 401 I HN 0.885 nan 8.210 nan 0.000 0.434 402 G N -0.144 108.334 108.800 -0.537 0.000 3.434 402 G HA2 -0.020 3.941 3.960 0.002 0.000 0.258 402 G HA3 -0.020 3.941 3.960 0.002 0.000 0.258 402 G C 1.121 175.907 174.900 -0.191 0.000 1.128 402 G CA -0.168 44.580 45.100 -0.587 0.000 0.792 402 G HN 0.417 nan 8.290 nan 0.000 0.539 403 Q N 0.148 119.781 119.800 -0.279 0.000 2.062 403 Q HA -0.225 4.116 4.340 0.002 0.000 0.209 403 Q C 2.209 178.024 176.000 -0.307 0.000 0.996 403 Q CA 1.634 57.102 55.803 -0.559 0.000 0.859 403 Q CB -0.033 28.173 28.738 -0.886 0.000 0.920 403 Q HN 0.411 nan 8.270 nan 0.000 0.415 404 Q N -0.665 119.057 119.800 -0.130 0.000 2.224 404 Q HA -0.141 4.200 4.340 0.002 0.000 0.203 404 Q C 1.846 177.949 176.000 0.171 0.000 0.970 404 Q CA 0.975 56.791 55.803 0.022 0.000 0.865 404 Q CB -0.241 28.543 28.738 0.076 0.000 0.922 404 Q HN 0.424 nan 8.270 nan 0.000 0.445 405 F N 1.366 121.363 119.950 0.079 0.000 2.098 405 F HA -0.108 4.420 4.527 0.002 0.000 0.294 405 F C 2.275 178.171 175.800 0.161 0.000 1.107 405 F CA 1.299 59.406 58.000 0.178 0.000 1.234 405 F CB -0.307 38.812 39.000 0.198 0.000 1.002 405 F HN 0.032 nan 8.300 nan 0.000 0.472 406 A N 0.681 123.732 122.820 0.384 0.000 1.883 406 A HA -0.170 4.151 4.320 0.002 0.000 0.217 406 A C 2.280 179.978 177.584 0.189 0.000 1.186 406 A CA 2.021 54.240 52.037 0.303 0.000 0.624 406 A CB -1.254 17.939 19.000 0.321 0.000 0.822 406 A HN 0.504 nan 8.150 nan 0.000 0.444 407 L N -1.999 119.315 121.223 0.151 0.000 2.027 407 L HA -0.173 4.169 4.340 0.002 0.000 0.206 407 L C 2.652 179.583 176.870 0.102 0.000 1.074 407 L CA 1.738 56.656 54.840 0.129 0.000 0.745 407 L CB -0.709 41.406 42.059 0.092 0.000 0.898 407 L HN 0.594 nan 8.230 nan 0.000 0.433 408 H N 0.166 119.240 119.070 0.007 0.000 2.319 408 H HA -0.238 4.319 4.556 0.002 0.000 0.299 408 H C 2.219 177.523 175.328 -0.041 0.000 1.092 408 H CA 2.233 58.269 56.048 -0.020 0.000 1.302 408 H CB 0.088 29.843 29.762 -0.013 0.000 1.373 408 H HN 0.294 nan 8.280 nan 0.000 0.497 409 E N -0.248 119.900 120.200 -0.087 0.000 2.021 409 E HA -0.257 4.094 4.350 0.002 0.000 0.200 409 E C 2.348 178.916 176.600 -0.053 0.000 1.015 409 E CA 1.254 57.582 56.400 -0.120 0.000 0.824 409 E CB -0.348 29.299 29.700 -0.088 0.000 0.762 409 E HN 0.565 nan 8.360 nan 0.000 0.454 410 A N 0.176 123.012 122.820 0.026 0.000 1.908 410 A HA -0.212 4.109 4.320 0.002 0.000 0.218 410 A C 2.408 180.016 177.584 0.040 0.000 1.181 410 A CA 2.374 54.451 52.037 0.065 0.000 0.627 410 A CB -1.105 17.968 19.000 0.121 0.000 0.818 410 A HN 0.423 nan 8.150 nan 0.000 0.445 411 T N 0.021 114.578 114.554 0.006 0.000 2.746 411 T HA -0.129 4.223 4.350 0.002 0.000 0.267 411 T C 1.834 176.513 174.700 -0.035 0.000 1.039 411 T CA 1.434 63.532 62.100 -0.005 0.000 1.142 411 T CB -0.412 68.441 68.868 -0.025 0.000 0.866 411 T HN 0.360 nan 8.240 nan 0.000 0.444 412 L N 1.592 122.741 121.223 -0.124 0.000 1.970 412 L HA -0.079 4.263 4.340 0.002 0.000 0.212 412 L C 2.465 179.321 176.870 -0.023 0.000 1.071 412 L CA 1.706 56.476 54.840 -0.116 0.000 0.751 412 L CB -0.839 41.084 42.059 -0.226 0.000 0.889 412 L HN 0.085 nan 8.230 nan 0.000 0.432 413 V N -0.411 119.493 119.914 -0.016 0.000 2.261 413 V HA -0.284 3.837 4.120 0.002 0.000 0.246 413 V C 2.527 178.672 176.094 0.086 0.000 1.047 413 V CA 1.878 64.192 62.300 0.022 0.000 1.015 413 V CB -0.946 30.888 31.823 0.018 0.000 0.642 413 V HN 0.531 nan 8.190 nan 0.000 0.446 414 L N 1.464 122.745 121.223 0.097 0.000 2.042 414 L HA -0.061 4.281 4.340 0.002 0.000 0.210 414 L C 2.382 179.352 176.870 0.166 0.000 1.076 414 L CA 2.389 57.312 54.840 0.139 0.000 0.749 414 L CB -1.347 40.787 42.059 0.125 0.000 0.893 414 L HN 0.299 nan 8.230 nan 0.000 0.432 415 G N -0.803 108.073 108.800 0.126 0.000 2.476 415 G HA2 -0.337 3.625 3.960 0.002 0.000 0.218 415 G HA3 -0.337 3.625 3.960 0.002 0.000 0.218 415 G C 1.567 176.565 174.900 0.164 0.000 1.164 415 G CA 1.268 46.446 45.100 0.128 0.000 0.768 415 G HN 0.418 nan 8.290 nan 0.000 0.560 416 M N -0.384 119.320 119.600 0.173 0.000 2.099 416 M HA 0.044 4.525 4.480 0.002 0.000 0.262 416 M C 2.788 179.320 176.300 0.387 0.000 1.067 416 M CA 1.332 56.786 55.300 0.257 0.000 1.124 416 M CB -0.333 32.381 32.600 0.190 0.000 1.353 416 M HN 0.204 nan 8.290 nan 0.000 0.410 417 M N 0.162 120.004 119.600 0.405 0.000 2.088 417 M HA -0.281 4.200 4.480 0.002 0.000 0.256 417 M C 2.075 178.835 176.300 0.767 0.000 1.071 417 M CA 1.858 57.567 55.300 0.681 0.000 1.097 417 M CB -0.623 32.316 32.600 0.565 0.000 1.315 417 M HN 0.272 nan 8.290 nan 0.000 0.406 418 L N -0.541 120.990 121.223 0.513 0.000 2.201 418 L HA -0.186 4.155 4.340 0.002 0.000 0.212 418 L C 2.517 179.541 176.870 0.256 0.000 1.105 418 L CA 1.037 56.137 54.840 0.434 0.000 0.775 418 L CB -0.597 41.643 42.059 0.302 0.000 0.913 418 L HN 0.310 nan 8.230 nan 0.000 0.440 419 K N -0.714 119.784 120.400 0.163 0.000 2.062 419 K HA -0.149 4.172 4.320 0.002 0.000 0.205 419 K C 1.929 178.393 176.600 -0.227 0.000 1.051 419 K CA 1.162 57.413 56.287 -0.061 0.000 0.941 419 K CB 0.046 32.452 32.500 -0.156 0.000 0.719 419 K HN 0.405 nan 8.250 nan 0.000 0.440 420 H N -1.583 117.441 119.070 -0.076 0.000 2.592 420 H HA 0.129 4.687 4.556 0.003 0.000 0.265 420 H C -0.331 174.513 175.328 -0.806 0.000 0.955 420 H CA 0.374 56.146 56.048 -0.460 0.000 1.175 420 H CB 0.429 29.821 29.762 -0.617 0.000 1.433 420 H HN 0.004 nan 8.280 nan 0.000 0.537 421 F N 0.579 120.547 119.950 0.029 0.000 2.588 421 F HA 0.278 4.806 4.527 0.002 0.000 0.310 421 F C -0.069 175.539 175.800 -0.321 0.000 1.082 421 F CA -1.185 56.654 58.000 -0.269 0.000 0.929 421 F CB 1.725 40.322 39.000 -0.670 0.000 1.254 421 F HN -0.227 nan 8.300 nan 0.000 0.455 422 D N 1.480 121.798 120.400 -0.136 0.000 2.175 422 D HA 0.372 5.014 4.640 0.002 0.000 0.248 422 D C -1.114 175.027 176.300 -0.265 0.000 1.047 422 D CA 0.039 53.989 54.000 -0.083 0.000 0.883 422 D CB 1.609 42.402 40.800 -0.013 0.000 1.180 422 D HN 0.181 nan 8.370 nan 0.000 0.438 423 F N 0.939 120.946 119.950 0.096 0.000 2.427 423 F HA 0.186 4.714 4.527 0.002 0.000 0.348 423 F C 0.811 176.631 175.800 0.032 0.000 1.125 423 F CA -0.832 57.190 58.000 0.036 0.000 0.989 423 F CB 1.564 40.589 39.000 0.043 0.000 1.165 423 F HN 0.131 nan 8.300 nan 0.000 0.442 424 E N 2.186 122.474 120.200 0.146 0.000 2.227 424 E HA 0.060 4.411 4.350 0.002 0.000 0.282 424 E C -0.878 175.822 176.600 0.167 0.000 1.015 424 E CA -0.552 55.923 56.400 0.124 0.000 0.823 424 E CB 0.903 30.644 29.700 0.068 0.000 1.081 424 E HN 0.469 nan 8.360 nan 0.000 0.396 425 D N 3.314 123.809 120.400 0.159 0.000 2.619 425 D HA -0.002 4.640 4.640 0.002 0.000 0.224 425 D C 0.896 177.280 176.300 0.140 0.000 1.133 425 D CA -0.051 54.048 54.000 0.165 0.000 1.017 425 D CB -0.268 40.610 40.800 0.130 0.000 1.077 425 D HN 0.642 nan 8.370 nan 0.000 0.503 426 H N -0.262 118.819 119.070 0.018 0.000 2.518 426 H HA -0.071 4.486 4.556 0.002 0.000 0.289 426 H C 1.191 176.517 175.328 -0.004 0.000 1.051 426 H CA 1.527 57.571 56.048 -0.007 0.000 1.280 426 H CB 0.150 29.886 29.762 -0.043 0.000 1.380 426 H HN 0.195 nan 8.280 nan 0.000 0.566 427 T N -2.879 111.458 114.554 -0.362 0.000 3.182 427 T HA 0.068 4.419 4.350 0.002 0.000 0.277 427 T C 0.377 175.044 174.700 -0.056 0.000 1.013 427 T CA -0.117 61.829 62.100 -0.256 0.000 0.900 427 T CB -0.677 67.973 68.868 -0.364 0.000 1.098 427 T HN 0.463 nan 8.240 nan 0.000 0.543 428 N N 1.620 120.321 118.700 0.002 0.000 2.678 428 N HA -0.247 4.495 4.740 0.002 0.000 0.268 428 N C -0.487 175.066 175.510 0.073 0.000 1.010 428 N CA 0.233 53.308 53.050 0.040 0.000 0.784 428 N CB -2.119 36.375 38.487 0.011 0.000 0.905 428 N HN 0.807 nan 8.380 nan 0.000 0.552 429 Y N 0.690 121.003 120.300 0.022 0.000 2.610 429 Y HA 0.131 4.683 4.550 0.002 0.000 0.332 429 Y C 0.697 176.642 175.900 0.075 0.000 1.201 429 Y CA 0.057 58.195 58.100 0.063 0.000 1.465 429 Y CB 0.505 39.083 38.460 0.196 0.000 1.283 429 Y HN 0.341 nan 8.280 nan 0.000 0.563 430 E N 6.431 126.225 120.200 -0.677 0.000 2.146 430 E HA 0.226 4.578 4.350 0.002 0.000 0.282 430 E C -1.215 174.756 176.600 -1.048 0.000 0.989 430 E CA -1.164 54.889 56.400 -0.579 0.000 0.799 430 E CB 0.755 30.260 29.700 -0.324 0.000 1.088 430 E HN 0.739 nan 8.360 nan 0.000 0.397 431 L N 4.954 125.812 121.223 -0.608 0.000 2.601 431 L HA 0.005 4.346 4.340 0.002 0.000 0.277 431 L C -0.703 175.914 176.870 -0.422 0.000 1.219 431 L CA 1.103 55.607 54.840 -0.561 0.000 0.915 431 L CB 0.356 42.140 42.059 -0.458 0.000 1.160 431 L HN 0.481 nan 8.230 nan 0.000 0.494 432 D N 5.525 125.740 120.400 -0.309 0.000 2.402 432 D HA 0.251 4.892 4.640 0.002 0.000 0.252 432 D C -0.721 175.471 176.300 -0.181 0.000 1.294 432 D CA -0.273 53.611 54.000 -0.193 0.000 0.948 432 D CB 0.409 41.146 40.800 -0.104 0.000 1.202 432 D HN 0.450 nan 8.370 nan 0.000 0.561 433 I N 3.183 123.599 120.570 -0.257 0.000 2.379 433 I HA 0.148 4.319 4.170 0.002 0.000 0.290 433 I C 0.824 176.846 176.117 -0.158 0.000 1.063 433 I CA -0.294 60.854 61.300 -0.254 0.000 1.351 433 I CB 0.705 38.437 38.000 -0.446 0.000 1.410 433 I HN 0.125 nan 8.210 nan 0.000 0.505 434 K N 6.894 127.229 120.400 -0.109 0.000 2.205 434 K HA 0.308 4.629 4.320 0.002 0.000 0.279 434 K C -0.598 175.973 176.600 -0.049 0.000 1.027 434 K CA -0.396 55.849 56.287 -0.070 0.000 0.932 434 K CB 0.749 33.217 32.500 -0.053 0.000 1.032 434 K HN 0.502 nan 8.250 nan 0.000 0.466 435 E N 2.678 122.854 120.200 -0.041 0.000 2.129 435 E HA 0.129 4.480 4.350 0.002 0.000 0.268 435 E C -0.955 175.636 176.600 -0.015 0.000 0.900 435 E CA -0.614 55.772 56.400 -0.023 0.000 0.755 435 E CB 1.613 31.297 29.700 -0.027 0.000 1.117 435 E HN 0.641 nan 8.360 nan 0.000 0.410 436 T N 1.277 115.829 114.554 -0.003 0.000 3.514 436 T HA 0.314 4.666 4.350 0.002 0.000 0.259 436 T C 0.933 175.636 174.700 0.006 0.000 1.466 436 T CA -0.444 61.658 62.100 0.002 0.000 1.562 436 T CB -0.377 68.497 68.868 0.010 0.000 0.924 436 T HN 0.607 nan 8.240 nan 0.000 0.678 437 L N -0.641 120.584 121.223 0.005 0.000 3.447 437 L HA -0.292 4.049 4.340 0.002 0.000 0.337 437 L C 1.567 178.446 176.870 0.015 0.000 4.145 437 L CA 2.153 56.998 54.840 0.008 0.000 1.229 437 L CB -2.521 39.535 42.059 -0.007 0.000 3.307 437 L HN 0.777 nan 8.230 nan 0.000 0.751 438 T N 0.098 114.659 114.554 0.012 0.000 2.726 438 T HA 0.574 4.925 4.350 0.002 0.000 0.294 438 T C -0.128 174.600 174.700 0.047 0.000 1.013 438 T CA -0.672 61.446 62.100 0.031 0.000 0.996 438 T CB 1.123 70.002 68.868 0.019 0.000 1.016 438 T HN 0.253 nan 8.240 nan 0.000 0.529 439 L N 0.306 121.585 121.223 0.093 0.000 2.362 439 L HA 0.717 5.058 4.340 0.002 0.000 0.271 439 L C 0.048 177.059 176.870 0.236 0.000 1.002 439 L CA -1.023 53.902 54.840 0.141 0.000 0.818 439 L CB 2.031 44.179 42.059 0.149 0.000 1.298 439 L HN 0.716 nan 8.230 nan 0.000 0.420 440 K N 2.065 122.528 120.400 0.106 0.000 2.551 440 K HA 0.472 4.793 4.320 0.002 0.000 0.269 440 K C -2.820 173.573 176.600 -0.346 0.000 0.949 440 K CA -1.644 54.556 56.287 -0.145 0.000 0.849 440 K CB 3.265 35.698 32.500 -0.110 0.000 1.411 440 K HN 0.193 nan 8.250 nan 0.000 0.432 441 P HA 0.143 nan 4.420 nan 0.000 0.292 441 P C -1.325 175.857 177.300 -0.197 0.000 1.326 441 P CA -0.331 62.480 63.100 -0.481 0.000 0.787 441 P CB 0.829 32.076 31.700 -0.756 0.000 0.903 442 E N 2.598 122.761 120.200 -0.060 0.000 2.289 442 E HA 0.369 4.720 4.350 0.002 0.000 0.278 442 E C 1.061 177.696 176.600 0.059 0.000 1.032 442 E CA 0.081 56.474 56.400 -0.012 0.000 0.854 442 E CB -0.145 29.551 29.700 -0.005 0.000 1.046 442 E HN 0.719 nan 8.360 nan 0.000 0.409 443 G N 4.038 112.827 108.800 -0.017 0.000 2.184 443 G HA2 -0.326 3.636 3.960 0.002 0.000 0.264 443 G HA3 -0.326 3.636 3.960 0.002 0.000 0.264 443 G C 0.015 174.781 174.900 -0.223 0.000 0.975 443 G CA 0.156 45.244 45.100 -0.019 0.000 0.642 443 G HN 0.584 nan 8.290 nan 0.000 0.536 444 F N 2.404 121.908 119.950 -0.744 0.000 2.590 444 F HA 0.438 4.966 4.527 0.002 0.000 0.389 444 F C 0.605 176.105 175.800 -0.500 0.000 1.049 444 F CA -0.399 56.897 58.000 -1.174 0.000 1.199 444 F CB 0.451 38.889 39.000 -0.936 0.000 1.058 444 F HN 0.620 nan 8.300 nan 0.000 0.556 445 V N 5.686 125.231 119.914 -0.615 0.000 2.876 445 V HA 0.881 5.002 4.120 0.002 0.000 0.312 445 V C -0.810 175.096 176.094 -0.313 0.000 1.085 445 V CA -0.696 61.374 62.300 -0.384 0.000 0.945 445 V CB 1.124 32.986 31.823 0.065 0.000 1.017 445 V HN 0.917 nan 8.190 nan 0.000 0.428 446 V N -0.045 119.722 119.914 -0.244 0.000 2.971 446 V HA 0.683 4.804 4.120 0.002 0.000 0.309 446 V C -0.509 175.453 176.094 -0.220 0.000 1.130 446 V CA -0.914 61.335 62.300 -0.085 0.000 0.964 446 V CB 1.799 33.493 31.823 -0.214 0.000 1.029 446 V HN 1.000 nan 8.190 nan 0.000 0.427 447 K N 1.720 121.965 120.400 -0.258 0.000 2.090 447 K HA 0.882 5.203 4.320 0.002 0.000 0.250 447 K C -0.342 176.113 176.600 -0.241 0.000 1.004 447 K CA -0.165 55.902 56.287 -0.366 0.000 0.919 447 K CB 1.852 34.124 32.500 -0.379 0.000 1.045 447 K HN 1.269 nan 8.250 nan 0.000 0.471 448 A N 2.233 124.874 122.820 -0.298 0.000 2.485 448 A HA 0.294 4.616 4.320 0.002 0.000 0.285 448 A C -1.656 175.834 177.584 -0.158 0.000 1.045 448 A CA -1.076 50.747 52.037 -0.356 0.000 0.792 448 A CB 0.617 19.180 19.000 -0.728 0.000 1.307 448 A HN 0.645 nan 8.150 nan 0.000 0.406 449 K N 1.454 121.810 120.400 -0.072 0.000 2.234 449 K HA 0.634 4.955 4.320 0.002 0.000 0.277 449 K C 0.257 176.903 176.600 0.076 0.000 1.038 449 K CA -0.308 55.989 56.287 0.016 0.000 0.888 449 K CB 1.640 34.131 32.500 -0.016 0.000 1.091 449 K HN 0.456 nan 8.250 nan 0.000 0.467 450 S N 2.184 117.953 115.700 0.114 0.000 2.558 450 S HA -0.020 4.451 4.470 0.002 0.000 0.288 450 S C 0.373 174.907 174.600 -0.110 0.000 1.318 450 S CA -0.309 57.861 58.200 -0.051 0.000 1.056 450 S CB 0.302 63.484 63.200 -0.030 0.000 0.853 450 S HN 0.687 nan 8.310 nan 0.000 0.505 451 K N 2.271 122.552 120.400 -0.199 0.000 2.505 451 K HA 0.072 4.394 4.320 0.002 0.000 0.192 451 K C 0.088 176.626 176.600 -0.104 0.000 1.025 451 K CA -0.122 56.085 56.287 -0.133 0.000 1.086 451 K CB 0.014 32.420 32.500 -0.156 0.000 0.840 451 K HN 0.548 nan 8.250 nan 0.000 0.514 452 K N 0.423 120.764 120.400 -0.098 0.000 3.020 452 K HA -0.197 4.124 4.320 0.002 0.000 0.266 452 K C -0.283 176.295 176.600 -0.037 0.000 1.067 452 K CA 0.827 57.080 56.287 -0.056 0.000 0.780 452 K CB -2.217 30.260 32.500 -0.039 0.000 1.220 452 K HN 0.339 nan 8.250 nan 0.000 0.483 453 I N 3.062 123.615 120.570 -0.027 0.000 2.337 453 I HA 0.089 4.261 4.170 0.002 0.000 0.291 453 I C -1.301 174.872 176.117 0.093 0.000 1.046 453 I CA -1.841 59.455 61.300 -0.006 0.000 1.324 453 I CB 0.642 38.555 38.000 -0.144 0.000 1.409 453 I HN -0.115 nan 8.210 nan 0.000 0.494 454 P HA 0.089 nan 4.420 nan 0.000 0.269 454 P C -0.779 176.561 177.300 0.068 0.000 1.209 454 P CA -0.372 62.750 63.100 0.036 0.000 0.776 454 P CB 1.218 32.926 31.700 0.015 0.000 0.876 455 L N 2.115 123.344 121.223 0.009 0.000 2.352 455 L HA 0.658 4.999 4.340 0.002 0.000 0.269 455 L C 0.899 177.766 176.870 -0.005 0.000 1.034 455 L CA -0.240 54.590 54.840 -0.016 0.000 0.806 455 L CB 1.139 43.126 42.059 -0.119 0.000 1.244 455 L HN 0.588 nan 8.230 nan 0.000 0.447 456 G N 0.702 109.504 108.800 0.003 0.000 2.525 456 G HA2 0.534 4.495 3.960 0.002 0.000 0.287 456 G HA3 0.534 4.495 3.960 0.002 0.000 0.287 456 G C -0.362 174.537 174.900 -0.001 0.000 1.350 456 G CA -0.231 44.875 45.100 0.009 0.000 1.039 456 G HN 0.890 nan 8.290 nan 0.000 0.513 457 G N -1.582 107.222 108.800 0.006 0.000 2.477 457 G HA2 0.542 4.504 3.960 0.002 0.000 0.304 457 G HA3 0.542 4.504 3.960 0.002 0.000 0.304 457 G C -0.346 174.560 174.900 0.010 0.000 1.175 457 G CA -0.632 44.471 45.100 0.005 0.000 0.907 457 G HN 0.565 nan 8.290 nan 0.000 0.509 458 I N 0.000 120.575 120.570 0.008 0.000 2.984 458 I HA 0.000 4.171 4.170 0.002 0.000 0.288 458 I CA 0.000 61.309 61.300 0.014 0.000 1.566 458 I CB 0.000 38.005 38.000 0.008 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494