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_A 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 0.000 174.661 174.700 -0.065 0.000 1.109 1 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 1 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 2 I N 0.867 121.374 120.570 -0.105 0.000 8.090 2 I HA -0.150 4.023 4.170 0.004 0.000 0.132 2 I C -0.517 175.519 176.117 -0.136 0.000 1.851 2 I CA -0.146 61.076 61.300 -0.129 0.000 2.037 2 I CB -0.543 37.417 38.000 -0.067 0.000 3.768 2 I HN 0.903 nan 8.210 nan 0.000 0.169 3 K N 3.989 124.261 120.400 -0.212 0.000 2.258 3 K HA 0.713 5.036 4.320 0.004 0.000 0.236 3 K C -0.311 176.302 176.600 0.021 0.000 1.008 3 K CA -0.455 55.776 56.287 -0.094 0.000 0.869 3 K CB 0.889 33.323 32.500 -0.109 0.000 1.171 3 K HN 0.700 nan 8.250 nan 0.000 0.447 4 E N 0.761 121.017 120.200 0.094 0.000 7.677 4 E HA -0.233 4.119 4.350 0.004 0.000 0.462 4 E C -1.689 175.051 176.600 0.234 0.000 0.444 4 E CA 0.751 57.221 56.400 0.117 0.000 0.787 4 E CB -0.760 28.980 29.700 0.066 0.000 0.972 4 E HN 0.551 nan 8.360 nan 0.000 0.265 5 M N 4.366 124.075 119.600 0.182 0.000 2.322 5 M HA 0.500 4.982 4.480 0.004 0.000 0.285 5 M C -2.538 173.838 176.300 0.126 0.000 1.119 5 M CA -1.827 53.584 55.300 0.184 0.000 0.953 5 M CB 2.111 34.787 32.600 0.125 0.000 1.701 5 M HN 0.500 nan 8.290 nan 0.000 0.479 6 P HA 0.092 nan 4.420 nan 0.000 0.268 6 P C -1.929 175.454 177.300 0.139 0.000 1.205 6 P CA 0.101 63.267 63.100 0.110 0.000 0.771 6 P CB 0.752 32.517 31.700 0.109 0.000 0.858 7 Q N 3.148 123.005 119.800 0.094 0.000 2.372 7 Q HA 0.475 4.817 4.340 0.004 0.000 0.273 7 Q C -2.516 173.500 176.000 0.027 0.000 1.078 7 Q CA -2.036 53.828 55.803 0.103 0.000 0.806 7 Q CB 2.285 31.061 28.738 0.063 0.000 1.332 7 Q HN 0.292 nan 8.270 nan 0.000 0.435 8 P HA 0.073 nan 4.420 nan 0.000 0.277 8 P C -1.010 176.260 177.300 -0.050 0.000 1.276 8 P CA -0.438 62.630 63.100 -0.053 0.000 0.788 8 P CB 0.567 32.230 31.700 -0.061 0.000 1.114 9 K N -0.000 120.355 120.400 -0.074 0.000 2.527 9 K HA 0.081 4.403 4.320 0.004 0.000 0.278 9 K C -0.033 176.440 176.600 -0.211 0.000 0.981 9 K CA 0.433 56.614 56.287 -0.176 0.000 1.009 9 K CB -0.087 32.275 32.500 -0.230 0.000 0.895 9 K HN 0.588 nan 8.250 nan 0.000 0.493 10 T N 0.508 114.861 114.554 -0.335 0.000 2.932 10 T HA 0.530 4.882 4.350 0.004 0.000 0.289 10 T C -0.408 174.006 174.700 -0.476 0.000 1.039 10 T CA -0.822 61.139 62.100 -0.233 0.000 1.024 10 T CB 0.718 69.516 68.868 -0.116 0.000 1.090 10 T HN 0.348 nan 8.240 nan 0.000 0.496 11 F N 1.311 121.233 119.950 -0.046 0.000 2.531 11 F HA 0.579 5.108 4.527 0.004 0.000 0.333 11 F C 1.497 177.282 175.800 -0.026 0.000 1.292 11 F CA -0.457 57.526 58.000 -0.029 0.000 1.184 11 F CB 0.359 39.346 39.000 -0.022 0.000 1.426 11 F HN 1.180 nan 8.300 nan 0.000 0.559 12 G N 1.266 110.105 108.800 0.065 0.000 2.685 12 G HA2 -0.496 3.466 3.960 0.004 0.000 0.329 12 G HA3 -0.496 3.466 3.960 0.004 0.000 0.329 12 G C 1.322 176.250 174.900 0.046 0.000 1.271 12 G CA 1.245 46.370 45.100 0.042 0.000 1.003 12 G HN 0.470 nan 8.290 nan 0.000 0.549 13 E N 0.294 120.521 120.200 0.046 0.000 2.118 13 E HA 0.019 4.371 4.350 0.004 0.000 0.195 13 E C 2.668 179.290 176.600 0.036 0.000 0.992 13 E CA 1.625 58.045 56.400 0.034 0.000 0.804 13 E CB -0.281 29.438 29.700 0.032 0.000 0.741 13 E HN 0.511 nan 8.360 nan 0.000 0.458 14 L N -0.025 121.230 121.223 0.054 0.000 2.478 14 L HA -0.058 4.284 4.340 0.004 0.000 0.223 14 L C 1.077 177.968 176.870 0.034 0.000 1.140 14 L CA 0.111 54.976 54.840 0.041 0.000 0.842 14 L CB -0.415 41.662 42.059 0.031 0.000 0.953 14 L HN 0.068 nan 8.230 nan 0.000 0.452 15 K N -0.055 120.377 120.400 0.053 0.000 1.751 15 K HA -0.358 3.964 4.320 0.004 0.000 0.134 15 K C 0.809 177.433 176.600 0.039 0.000 1.167 15 K CA 2.248 58.542 56.287 0.011 0.000 0.330 15 K CB -1.274 31.190 32.500 -0.060 0.000 0.663 15 K HN 0.246 nan 8.250 nan 0.000 0.817 16 N N 1.370 119.954 118.700 -0.193 0.000 2.461 16 N HA 0.012 4.755 4.740 0.004 0.000 0.188 16 N C 1.568 176.964 175.510 -0.190 0.000 1.134 16 N CA 0.282 53.139 53.050 -0.323 0.000 0.878 16 N CB -0.005 37.857 38.487 -1.043 0.000 0.972 16 N HN 0.235 nan 8.380 nan 0.000 0.456 17 L N 1.733 122.906 121.223 -0.084 0.000 2.012 17 L HA -0.076 4.267 4.340 0.004 0.000 0.210 17 L C -0.966 175.905 176.870 0.002 0.000 1.073 17 L CA 1.994 56.877 54.840 0.070 0.000 0.748 17 L CB -0.877 41.210 42.059 0.047 0.000 0.891 17 L HN 0.054 nan 8.230 nan 0.000 0.431 18 P HA -0.187 nan 4.420 nan 0.000 0.218 18 P C 2.055 179.177 177.300 -0.297 0.000 1.146 18 P CA 1.317 64.139 63.100 -0.464 0.000 0.813 18 P CB -0.062 30.883 31.700 -1.259 0.000 0.778 19 L N -1.592 119.571 121.223 -0.099 0.000 2.127 19 L HA -0.149 4.193 4.340 0.004 0.000 0.211 19 L C 1.718 178.631 176.870 0.071 0.000 1.089 19 L CA 1.284 56.177 54.840 0.088 0.000 0.757 19 L CB -0.564 41.653 42.059 0.262 0.000 0.899 19 L HN 0.013 nan 8.230 nan 0.000 0.434 20 L N -1.097 120.180 121.223 0.090 0.000 2.818 20 L HA 0.127 4.470 4.340 0.004 0.000 0.243 20 L C 0.541 177.411 176.870 0.001 0.000 1.185 20 L CA -0.315 54.545 54.840 0.033 0.000 0.988 20 L CB -0.403 41.663 42.059 0.012 0.000 1.292 20 L HN 0.087 nan 8.230 nan 0.000 0.519 21 N N 1.775 120.460 118.700 -0.025 0.000 2.950 21 N HA -0.006 4.736 4.740 0.004 0.000 0.313 21 N C -0.287 175.203 175.510 -0.033 0.000 1.213 21 N CA 0.409 53.434 53.050 -0.041 0.000 1.184 21 N CB -0.034 38.406 38.487 -0.079 0.000 1.454 21 N HN 0.166 nan 8.380 nan 0.000 0.532 22 T N -0.793 113.746 114.554 -0.025 0.000 2.853 22 T HA 0.135 4.488 4.350 0.004 0.000 0.311 22 T C -0.050 174.636 174.700 -0.023 0.000 1.307 22 T CA -0.759 61.327 62.100 -0.023 0.000 1.019 22 T CB 0.742 69.599 68.868 -0.019 0.000 1.264 22 T HN 0.329 nan 8.240 nan 0.000 0.497 23 D N 1.750 122.136 120.400 -0.024 0.000 2.352 23 D HA 0.063 4.706 4.640 0.004 0.000 0.232 23 D C 0.252 176.536 176.300 -0.026 0.000 1.055 23 D CA 0.192 54.176 54.000 -0.026 0.000 0.891 23 D CB 0.148 40.932 40.800 -0.026 0.000 0.897 23 D HN 0.496 nan 8.370 nan 0.000 0.529 24 K N 0.846 121.232 120.400 -0.024 0.000 3.253 24 K HA 0.179 4.501 4.320 0.004 0.000 0.174 24 K C -2.093 174.498 176.600 -0.015 0.000 1.071 24 K CA -1.278 54.997 56.287 -0.020 0.000 0.836 24 K CB 2.089 34.575 32.500 -0.023 0.000 0.922 24 K HN -0.077 nan 8.250 nan 0.000 0.565 25 P HA -0.155 nan 4.420 nan 0.000 0.216 25 P C 1.459 178.736 177.300 -0.038 0.000 1.153 25 P CA 0.941 64.019 63.100 -0.037 0.000 0.848 25 P CB 0.278 31.951 31.700 -0.044 0.000 0.787 26 V N 0.525 120.436 119.914 -0.005 0.000 2.295 26 V HA -0.247 3.876 4.120 0.004 0.000 0.246 26 V C 2.881 179.000 176.094 0.043 0.000 1.049 26 V CA 1.987 64.300 62.300 0.021 0.000 1.024 26 V CB -1.553 30.311 31.823 0.068 0.000 0.648 26 V HN 0.094 nan 8.190 nan 0.000 0.447 27 Q N -0.389 119.453 119.800 0.070 0.000 2.124 27 Q HA -0.156 4.186 4.340 0.004 0.000 0.202 27 Q C 2.367 178.396 176.000 0.049 0.000 0.977 27 Q CA 1.746 57.612 55.803 0.105 0.000 0.850 27 Q CB -0.416 28.377 28.738 0.093 0.000 0.901 27 Q HN 0.696 nan 8.270 nan 0.000 0.429 28 A N 0.527 123.352 122.820 0.008 0.000 1.877 28 A HA -0.162 4.160 4.320 0.004 0.000 0.216 28 A C 1.991 179.547 177.584 -0.046 0.000 1.186 28 A CA 1.109 53.137 52.037 -0.016 0.000 0.620 28 A CB -0.662 18.325 19.000 -0.021 0.000 0.822 28 A HN 0.327 nan 8.150 nan 0.000 0.443 29 L N -1.083 120.100 121.223 -0.066 0.000 2.191 29 L HA -0.196 4.147 4.340 0.004 0.000 0.212 29 L C 2.762 179.619 176.870 -0.022 0.000 1.103 29 L CA 1.224 56.010 54.840 -0.090 0.000 0.769 29 L CB -0.437 41.513 42.059 -0.182 0.000 0.908 29 L HN 0.433 nan 8.230 nan 0.000 0.438 30 M N -0.670 118.931 119.600 0.001 0.000 2.156 30 M HA -0.204 4.278 4.480 0.004 0.000 0.264 30 M C 2.373 178.665 176.300 -0.013 0.000 1.067 30 M CA 1.609 56.917 55.300 0.014 0.000 1.131 30 M CB -0.279 32.339 32.600 0.029 0.000 1.368 30 M HN 0.086 nan 8.290 nan 0.000 0.416 31 K N 1.020 121.407 120.400 -0.023 0.000 2.057 31 K HA -0.142 4.180 4.320 0.004 0.000 0.206 31 K C 1.659 178.199 176.600 -0.100 0.000 1.050 31 K CA 1.365 57.628 56.287 -0.040 0.000 0.935 31 K CB -0.085 32.401 32.500 -0.023 0.000 0.715 31 K HN 0.104 nan 8.250 nan 0.000 0.439 32 I N 1.402 121.869 120.570 -0.172 0.000 2.163 32 I HA -0.275 3.897 4.170 0.004 0.000 0.243 32 I C 2.294 178.173 176.117 -0.397 0.000 1.085 32 I CA 1.648 62.735 61.300 -0.355 0.000 1.347 32 I CB -0.363 37.289 38.000 -0.579 0.000 1.044 32 I HN 0.244 nan 8.210 nan 0.000 0.408 33 A N -0.510 122.174 122.820 -0.227 0.000 2.067 33 A HA -0.181 4.141 4.320 0.004 0.000 0.219 33 A C 1.923 179.504 177.584 -0.006 0.000 1.158 33 A CA 1.618 53.653 52.037 -0.003 0.000 0.661 33 A CB -0.549 18.578 19.000 0.212 0.000 0.801 33 A HN 0.345 nan 8.150 nan 0.000 0.452 34 D N -0.444 119.934 120.400 -0.037 0.000 2.117 34 D HA -0.117 4.526 4.640 0.004 0.000 0.198 34 D C 1.974 178.259 176.300 -0.025 0.000 0.982 34 D CA 1.622 55.611 54.000 -0.019 0.000 0.828 34 D CB -0.079 40.709 40.800 -0.020 0.000 0.967 34 D HN 0.578 nan 8.370 nan 0.000 0.464 35 E N 0.318 120.484 120.200 -0.058 0.000 2.033 35 E HA -0.011 4.341 4.350 0.004 0.000 0.189 35 E C 2.098 178.673 176.600 -0.041 0.000 0.979 35 E CA 0.783 57.152 56.400 -0.053 0.000 0.802 35 E CB -0.257 29.398 29.700 -0.075 0.000 0.763 35 E HN 0.210 nan 8.360 nan 0.000 0.449 36 L N -0.781 120.400 121.223 -0.070 0.000 2.341 36 L HA 0.267 4.610 4.340 0.004 0.000 0.214 36 L C 1.485 178.389 176.870 0.056 0.000 1.115 36 L CA 0.274 55.102 54.840 -0.020 0.000 0.820 36 L CB -0.664 41.353 42.059 -0.070 0.000 0.944 36 L HN 0.400 nan 8.230 nan 0.000 0.452 37 G N 1.293 110.132 108.800 0.065 0.000 2.484 37 G HA2 -0.297 3.665 3.960 0.004 0.000 0.225 37 G HA3 -0.297 3.665 3.960 0.004 0.000 0.225 37 G C 0.630 175.600 174.900 0.117 0.000 1.250 37 G CA 0.152 45.302 45.100 0.083 0.000 0.926 37 G HN 0.406 nan 8.290 nan 0.000 0.581 38 E N -0.305 119.946 120.200 0.085 0.000 2.118 38 E HA 0.018 4.370 4.350 0.004 0.000 0.195 38 E C 1.398 178.000 176.600 0.003 0.000 0.992 38 E CA 1.538 57.968 56.400 0.051 0.000 0.804 38 E CB 0.621 30.352 29.700 0.053 0.000 0.741 38 E HN 0.870 nan 8.360 nan 0.000 0.458 39 I N 0.178 120.738 120.570 -0.015 0.000 2.607 39 I HA 0.404 4.576 4.170 0.004 0.000 0.290 39 I C -1.705 174.422 176.117 0.017 0.000 1.129 39 I CA -1.337 59.879 61.300 -0.139 0.000 1.042 39 I CB 1.580 39.320 38.000 -0.434 0.000 1.242 39 I HN 0.114 nan 8.210 nan 0.000 0.421 40 F N 5.755 125.680 119.950 -0.042 0.000 2.601 40 F HA 0.562 5.092 4.527 0.004 0.000 0.309 40 F C -1.334 174.520 175.800 0.091 0.000 1.089 40 F CA -0.974 57.034 58.000 0.014 0.000 0.940 40 F CB 1.163 40.183 39.000 0.033 0.000 1.273 40 F HN 0.311 nan 8.300 nan 0.000 0.450 41 K N 2.955 123.499 120.400 0.240 0.000 2.205 41 K HA 0.453 4.775 4.320 0.004 0.000 0.279 41 K C -2.091 174.738 176.600 0.382 0.000 1.027 41 K CA -0.431 55.972 56.287 0.193 0.000 0.932 41 K CB 0.961 33.535 32.500 0.122 0.000 1.032 41 K HN 0.785 nan 8.250 nan 0.000 0.466 42 F N 4.231 124.310 119.950 0.214 0.000 2.477 42 F HA 0.231 4.760 4.527 0.004 0.000 0.335 42 F C -1.070 174.828 175.800 0.163 0.000 1.130 42 F CA -0.524 57.625 58.000 0.249 0.000 0.948 42 F CB 1.270 40.484 39.000 0.357 0.000 1.154 42 F HN 0.584 nan 8.300 nan 0.000 0.439 43 E N 5.173 125.214 120.200 -0.266 0.000 2.210 43 E HA 0.787 5.139 4.350 0.004 0.000 0.266 43 E C -1.539 174.903 176.600 -0.264 0.000 0.883 43 E CA -1.204 55.115 56.400 -0.136 0.000 0.761 43 E CB 1.986 31.659 29.700 -0.045 0.000 1.156 43 E HN 0.637 nan 8.360 nan 0.000 0.412 44 A N 3.651 126.454 122.820 -0.029 0.000 2.282 44 A HA 0.632 4.954 4.320 0.004 0.000 0.324 44 A C -2.409 175.191 177.584 0.027 0.000 1.119 44 A CA -2.116 49.934 52.037 0.022 0.000 0.880 44 A CB 0.163 19.268 19.000 0.175 0.000 1.294 44 A HN 0.571 nan 8.150 nan 0.000 0.493 45 P HA 0.124 nan 4.420 nan 0.000 0.253 45 P C 0.806 178.127 177.300 0.035 0.000 1.159 45 P CA 2.387 65.505 63.100 0.030 0.000 0.779 45 P CB -0.125 31.596 31.700 0.035 0.000 0.745 46 G N 2.854 111.670 108.800 0.026 0.000 2.225 46 G HA2 -0.273 3.690 3.960 0.004 0.000 0.267 46 G HA3 -0.273 3.690 3.960 0.004 0.000 0.267 46 G C -0.017 174.899 174.900 0.027 0.000 1.024 46 G CA 0.270 45.383 45.100 0.023 0.000 0.784 46 G HN 0.812 nan 8.290 nan 0.000 0.507 47 R N -2.320 118.206 120.500 0.042 0.000 2.594 47 R HA 0.742 5.085 4.340 0.004 0.000 0.265 47 R C -1.762 174.586 176.300 0.080 0.000 1.070 47 R CA -0.843 55.289 56.100 0.054 0.000 0.909 47 R CB 2.080 32.414 30.300 0.058 0.000 1.243 47 R HN 0.822 nan 8.270 nan 0.000 0.455 48 V N 1.673 121.630 119.914 0.072 0.000 2.623 48 V HA 0.644 4.767 4.120 0.004 0.000 0.304 48 V C -1.433 174.706 176.094 0.074 0.000 1.054 48 V CA -0.059 62.294 62.300 0.089 0.000 0.882 48 V CB 2.349 34.205 31.823 0.056 0.000 1.002 48 V HN 0.967 nan 8.190 nan 0.000 0.424 49 T N 7.133 121.756 114.554 0.117 0.000 2.848 49 T HA 0.573 4.925 4.350 0.004 0.000 0.285 49 T C -0.558 174.123 174.700 -0.032 0.000 0.995 49 T CA -0.580 61.510 62.100 -0.016 0.000 0.970 49 T CB 1.406 70.214 68.868 -0.101 0.000 0.976 49 T HN 0.741 nan 8.240 nan 0.000 0.441 50 R N 1.914 122.309 120.500 -0.175 0.000 2.255 50 R HA 0.407 4.749 4.340 0.004 0.000 0.326 50 R C -1.084 174.952 176.300 -0.439 0.000 0.986 50 R CA -0.644 55.320 56.100 -0.226 0.000 0.847 50 R CB 0.816 31.002 30.300 -0.189 0.000 1.111 50 R HN 0.558 nan 8.270 nan 0.000 0.452 51 Y N 3.242 123.156 120.300 -0.644 0.000 2.327 51 Y HA 0.260 4.812 4.550 0.004 0.000 0.336 51 Y C 0.283 175.842 175.900 -0.568 0.000 1.035 51 Y CA -0.385 57.296 58.100 -0.699 0.000 1.165 51 Y CB 0.904 38.723 38.460 -1.068 0.000 1.181 51 Y HN 0.286 nan 8.280 nan 0.000 0.494 52 L N 2.542 123.591 121.223 -0.289 0.000 2.317 52 L HA 0.413 4.755 4.340 0.004 0.000 0.281 52 L C 0.468 177.257 176.870 -0.136 0.000 1.024 52 L CA -0.199 54.508 54.840 -0.222 0.000 0.810 52 L CB 1.696 43.595 42.059 -0.266 0.000 1.240 52 L HN 0.663 nan 8.230 nan 0.000 0.427 53 S N -0.627 115.034 115.700 -0.066 0.000 2.649 53 S HA 0.070 4.542 4.470 0.004 0.000 0.246 53 S C 0.297 174.897 174.600 0.001 0.000 1.057 53 S CA -0.341 57.848 58.200 -0.018 0.000 1.051 53 S CB 0.731 63.959 63.200 0.046 0.000 1.018 53 S HN 0.724 nan 8.310 nan 0.000 0.569 54 S N 1.006 116.704 115.700 -0.002 0.000 2.537 54 S HA 0.429 4.901 4.470 0.004 0.000 0.301 54 S C 0.722 175.341 174.600 0.033 0.000 1.092 54 S CA -0.565 57.654 58.200 0.031 0.000 1.048 54 S CB 1.757 64.980 63.200 0.037 0.000 1.053 54 S HN 0.043 nan 8.310 nan 0.000 0.501 55 Q N 2.251 122.092 119.800 0.067 0.000 2.112 55 Q HA -0.236 4.106 4.340 0.004 0.000 0.206 55 Q C 2.106 178.138 176.000 0.053 0.000 0.987 55 Q CA 2.377 58.226 55.803 0.076 0.000 0.858 55 Q CB -0.314 28.468 28.738 0.073 0.000 0.905 55 Q HN 0.963 nan 8.270 nan 0.000 0.420 56 R N -0.500 120.024 120.500 0.041 0.000 2.152 56 R HA -0.071 4.271 4.340 0.004 0.000 0.232 56 R C 2.180 178.501 176.300 0.035 0.000 1.117 56 R CA 1.472 57.596 56.100 0.039 0.000 0.981 56 R CB -0.386 29.937 30.300 0.038 0.000 0.870 56 R HN 0.269 nan 8.270 nan 0.000 0.451 57 L N -0.189 121.043 121.223 0.015 0.000 2.316 57 L HA 0.177 4.520 4.340 0.004 0.000 0.207 57 L C 2.278 179.098 176.870 -0.083 0.000 1.070 57 L CA 0.322 55.149 54.840 -0.022 0.000 0.820 57 L CB -0.114 41.920 42.059 -0.041 0.000 0.992 57 L HN 0.102 nan 8.230 nan 0.000 0.466 58 I N 0.812 121.340 120.570 -0.070 0.000 2.439 58 I HA -0.251 3.921 4.170 0.004 0.000 0.251 58 I C 2.645 178.720 176.117 -0.070 0.000 1.139 58 I CA 1.017 62.251 61.300 -0.110 0.000 1.438 58 I CB -0.165 37.787 38.000 -0.080 0.000 1.085 58 I HN 0.292 nan 8.210 nan 0.000 0.427 59 K N 1.309 121.737 120.400 0.047 0.000 2.103 59 K HA -0.223 4.099 4.320 0.004 0.000 0.207 59 K C 1.627 178.261 176.600 0.057 0.000 1.048 59 K CA 1.667 58.065 56.287 0.184 0.000 0.930 59 K CB -0.344 32.313 32.500 0.262 0.000 0.716 59 K HN 0.358 nan 8.250 nan 0.000 0.444 60 E N 0.805 121.008 120.200 0.005 0.000 2.047 60 E HA -0.128 4.224 4.350 0.004 0.000 0.191 60 E C 2.179 178.717 176.600 -0.103 0.000 0.987 60 E CA 1.074 57.477 56.400 0.005 0.000 0.799 60 E CB -0.179 29.538 29.700 0.029 0.000 0.752 60 E HN 0.533 nan 8.360 nan 0.000 0.449 61 A N 0.487 123.090 122.820 -0.363 0.000 2.070 61 A HA -0.170 4.152 4.320 0.004 0.000 0.220 61 A C 2.134 179.524 177.584 -0.323 0.000 1.159 61 A CA 0.889 52.483 52.037 -0.737 0.000 0.656 61 A CB -0.551 18.000 19.000 -0.749 0.000 0.800 61 A HN 0.345 nan 8.150 nan 0.000 0.453 62 C N 0.413 119.566 119.300 -0.246 0.000 2.576 62 C HA 0.082 4.544 4.460 0.004 0.000 0.267 62 C C 0.824 175.708 174.990 -0.177 0.000 1.364 62 C CA -0.448 58.401 59.018 -0.282 0.000 1.723 62 C CB -1.430 25.887 27.740 -0.704 0.000 1.778 62 C HN 0.525 nan 8.230 nan 0.000 0.572 63 D N 1.444 121.834 120.400 -0.015 0.000 2.359 63 D HA 0.008 4.651 4.640 0.004 0.000 0.250 63 D C 1.039 177.387 176.300 0.080 0.000 1.264 63 D CA 0.327 54.371 54.000 0.074 0.000 0.911 63 D CB 0.306 41.186 40.800 0.133 0.000 1.056 63 D HN 0.463 nan 8.370 nan 0.000 0.499 64 E N 1.172 121.388 120.200 0.027 0.000 2.401 64 E HA -0.132 4.220 4.350 0.004 0.000 0.199 64 E C 1.550 178.132 176.600 -0.031 0.000 1.023 64 E CA 0.586 56.980 56.400 -0.009 0.000 0.859 64 E CB 0.245 29.934 29.700 -0.018 0.000 0.780 64 E HN 0.485 nan 8.360 nan 0.000 0.523 65 S N -0.239 115.452 115.700 -0.016 0.000 2.501 65 S HA 0.071 4.543 4.470 0.004 0.000 0.220 65 S C 1.719 176.260 174.600 -0.098 0.000 0.997 65 S CA -0.043 58.130 58.200 -0.045 0.000 0.919 65 S CB 0.275 63.462 63.200 -0.021 0.000 0.778 65 S HN 0.141 nan 8.310 nan 0.000 0.523 66 R N -0.794 119.645 120.500 -0.101 0.000 2.191 66 R HA 0.429 4.771 4.340 0.004 0.000 0.196 66 R C -0.703 175.224 176.300 -0.621 0.000 0.991 66 R CA 0.344 56.262 56.100 -0.303 0.000 1.075 66 R CB 0.330 30.520 30.300 -0.184 0.000 1.040 66 R HN 0.362 nan 8.270 nan 0.000 0.526 67 F N 0.259 120.115 119.950 -0.158 0.000 2.576 67 F HA 0.412 4.941 4.527 0.004 0.000 0.313 67 F C -0.174 175.441 175.800 -0.309 0.000 1.078 67 F CA -1.067 56.787 58.000 -0.243 0.000 0.921 67 F CB 2.005 40.901 39.000 -0.173 0.000 1.232 67 F HN -0.259 nan 8.300 nan 0.000 0.459 68 D N 0.850 121.038 120.400 -0.353 0.000 2.523 68 D HA 0.196 4.839 4.640 0.004 0.000 0.236 68 D C -1.030 175.112 176.300 -0.263 0.000 1.094 68 D CA -0.757 53.030 54.000 -0.354 0.000 0.942 68 D CB 2.594 43.119 40.800 -0.458 0.000 1.447 68 D HN 0.496 nan 8.370 nan 0.000 0.479 69 K N 1.121 121.445 120.400 -0.126 0.000 2.527 69 K HA -0.036 4.287 4.320 0.004 0.000 0.278 69 K C -0.492 176.209 176.600 0.168 0.000 0.981 69 K CA 0.140 56.404 56.287 -0.039 0.000 1.009 69 K CB 0.364 32.766 32.500 -0.163 0.000 0.895 69 K HN 0.289 nan 8.250 nan 0.000 0.493 70 N N 3.592 122.385 118.700 0.155 0.000 2.258 70 N HA 0.253 4.995 4.740 0.004 0.000 0.299 70 N C -1.527 173.906 175.510 -0.129 0.000 1.047 70 N CA -0.727 52.474 53.050 0.251 0.000 0.814 70 N CB 1.008 39.726 38.487 0.385 0.000 1.413 70 N HN 0.506 nan 8.380 nan 0.000 0.478 71 L N 2.583 123.508 121.223 -0.497 0.000 2.385 71 L HA 0.293 4.635 4.340 0.004 0.000 0.281 71 L C 0.913 177.650 176.870 -0.222 0.000 1.106 71 L CA -0.613 53.945 54.840 -0.471 0.000 0.856 71 L CB 0.150 41.741 42.059 -0.779 0.000 1.186 71 L HN 0.652 nan 8.230 nan 0.000 0.453 72 S N 1.619 117.227 115.700 -0.154 0.000 2.606 72 S HA -0.015 4.458 4.470 0.004 0.000 0.257 72 S C 0.859 175.360 174.600 -0.165 0.000 1.327 72 S CA -0.425 57.703 58.200 -0.121 0.000 0.984 72 S CB 1.043 64.182 63.200 -0.102 0.000 0.941 72 S HN 0.622 nan 8.310 nan 0.000 0.576 73 Q N 0.775 120.482 119.800 -0.155 0.000 2.181 73 Q HA -0.029 4.313 4.340 0.004 0.000 0.205 73 Q C 2.209 178.046 176.000 -0.271 0.000 0.980 73 Q CA 2.159 57.798 55.803 -0.273 0.000 0.862 73 Q CB -1.241 27.404 28.738 -0.154 0.000 0.905 73 Q HN 0.878 nan 8.270 nan 0.000 0.429 74 A N -0.061 122.716 122.820 -0.072 0.000 1.877 74 A HA -0.151 4.171 4.320 0.004 0.000 0.216 74 A C 2.117 179.663 177.584 -0.063 0.000 1.186 74 A CA 1.508 53.556 52.037 0.019 0.000 0.620 74 A CB -0.767 18.235 19.000 0.004 0.000 0.822 74 A HN 0.440 nan 8.150 nan 0.000 0.443 75 L N -1.069 120.072 121.223 -0.136 0.000 2.109 75 L HA -0.143 4.200 4.340 0.004 0.000 0.207 75 L C 2.554 179.287 176.870 -0.228 0.000 1.086 75 L CA 1.351 56.081 54.840 -0.183 0.000 0.760 75 L CB -0.401 41.568 42.059 -0.150 0.000 0.910 75 L HN 0.376 nan 8.230 nan 0.000 0.437 76 K N -0.356 119.884 120.400 -0.268 0.000 2.063 76 K HA -0.185 4.137 4.320 0.004 0.000 0.208 76 K C 2.007 178.470 176.600 -0.228 0.000 1.048 76 K CA 1.491 57.603 56.287 -0.291 0.000 0.928 76 K CB -0.169 32.103 32.500 -0.381 0.000 0.713 76 K HN 0.078 nan 8.250 nan 0.000 0.442 77 F N 0.357 120.237 119.950 -0.117 0.000 2.186 77 F HA -0.136 4.393 4.527 0.004 0.000 0.299 77 F C 2.216 177.939 175.800 -0.128 0.000 1.090 77 F CA 0.632 58.578 58.000 -0.090 0.000 1.307 77 F CB -0.752 38.201 39.000 -0.078 0.000 1.019 77 F HN -0.238 nan 8.300 nan 0.000 0.489 78 V N -0.013 119.827 119.914 -0.123 0.000 2.626 78 V HA -0.238 3.884 4.120 0.004 0.000 0.252 78 V C 2.437 178.097 176.094 -0.722 0.000 1.067 78 V CA 1.588 63.516 62.300 -0.619 0.000 1.081 78 V CB -0.740 30.621 31.823 -0.770 0.000 0.686 78 V HN 0.208 nan 8.190 nan 0.000 0.468 79 R N 0.480 120.774 120.500 -0.343 0.000 2.200 79 R HA -0.187 4.155 4.340 0.004 0.000 0.234 79 R C 1.827 178.030 176.300 -0.163 0.000 1.127 79 R CA 1.552 57.511 56.100 -0.235 0.000 0.989 79 R CB -0.387 29.808 30.300 -0.175 0.000 0.869 79 R HN 0.470 nan 8.270 nan 0.000 0.459 80 D N -0.362 120.018 120.400 -0.034 0.000 2.228 80 D HA -0.190 4.452 4.640 0.004 0.000 0.203 80 D C 1.152 177.605 176.300 0.254 0.000 0.988 80 D CA 1.598 55.713 54.000 0.192 0.000 0.864 80 D CB 0.043 41.137 40.800 0.489 0.000 0.928 80 D HN 0.544 nan 8.370 nan 0.000 0.469 81 F N -3.989 116.056 119.950 0.158 0.000 2.876 81 F HA 0.301 4.830 4.527 0.004 0.000 0.344 81 F C 1.394 177.377 175.800 0.306 0.000 1.029 81 F CA -0.521 57.590 58.000 0.186 0.000 1.154 81 F CB -0.221 38.816 39.000 0.061 0.000 1.040 81 F HN -0.298 nan 8.300 nan 0.000 0.576 82 F N 2.202 121.892 119.950 -0.432 0.000 2.615 82 F HA 0.455 4.984 4.527 0.004 0.000 0.297 82 F C 2.067 177.625 175.800 -0.403 0.000 1.124 82 F CA 0.431 58.273 58.000 -0.263 0.000 1.451 82 F CB -0.464 38.318 39.000 -0.362 0.000 1.103 82 F HN 0.294 nan 8.300 nan 0.000 0.569 83 G N 1.036 109.492 108.800 -0.574 0.000 2.583 83 G HA2 -0.371 3.591 3.960 0.004 0.000 0.292 83 G HA3 -0.371 3.591 3.960 0.004 0.000 0.292 83 G C 0.287 174.793 174.900 -0.657 0.000 1.203 83 G CA 0.498 44.759 45.100 -1.399 0.000 0.987 83 G HN 0.367 nan 8.290 nan 0.000 0.554 84 D N 1.662 121.749 120.400 -0.522 0.000 2.738 84 D HA 0.468 5.111 4.640 0.004 0.000 0.246 84 D C 1.064 177.416 176.300 0.086 0.000 1.270 84 D CA 0.866 54.823 54.000 -0.071 0.000 0.833 84 D CB -0.349 40.483 40.800 0.052 0.000 1.040 84 D HN 0.840 nan 8.370 nan 0.000 0.487 85 G N 0.116 108.964 108.800 0.080 0.000 2.631 85 G HA2 0.192 4.154 3.960 0.004 0.000 0.271 85 G HA3 0.192 4.154 3.960 0.004 0.000 0.271 85 G C 1.084 176.120 174.900 0.225 0.000 1.302 85 G CA -0.641 44.566 45.100 0.178 0.000 1.002 85 G HN 0.247 nan 8.290 nan 0.000 0.519 86 L N -1.335 120.040 121.223 0.252 0.000 2.083 86 L HA -0.073 4.270 4.340 0.004 0.000 0.209 86 L C 2.570 179.624 176.870 0.306 0.000 1.083 86 L CA 0.983 56.016 54.840 0.321 0.000 0.752 86 L CB -0.297 41.907 42.059 0.243 0.000 0.899 86 L HN 0.497 nan 8.230 nan 0.000 0.433 87 F N 0.517 120.535 119.950 0.113 0.000 2.186 87 F HA -0.174 4.355 4.527 0.004 0.000 0.299 87 F C 2.354 178.163 175.800 0.015 0.000 1.090 87 F CA 1.734 59.788 58.000 0.091 0.000 1.307 87 F CB -0.089 39.038 39.000 0.212 0.000 1.019 87 F HN 0.090 nan 8.300 nan 0.000 0.489 88 T N -2.767 111.939 114.554 0.253 0.000 3.129 88 T HA 0.268 4.620 4.350 0.004 0.000 0.267 88 T C 0.313 174.927 174.700 -0.143 0.000 1.018 88 T CA 0.110 62.227 62.100 0.028 0.000 0.903 88 T CB -0.619 68.255 68.868 0.011 0.000 1.067 88 T HN 0.097 nan 8.240 nan 0.000 0.549 89 S N 0.027 115.682 115.700 -0.076 0.000 2.593 89 S HA 0.686 5.159 4.470 0.004 0.000 0.297 89 S C -0.593 173.875 174.600 -0.221 0.000 1.112 89 S CA -1.262 56.875 58.200 -0.105 0.000 1.043 89 S CB 0.787 64.067 63.200 0.133 0.000 1.054 89 S HN 0.472 nan 8.310 nan 0.000 0.516 90 W N 0.956 122.202 121.300 -0.091 0.000 2.112 90 W HA 0.261 4.923 4.660 0.004 0.000 0.349 90 W C 1.671 178.058 176.519 -0.220 0.000 1.289 90 W CA -0.294 56.958 57.345 -0.154 0.000 1.256 90 W CB -0.092 29.195 29.460 -0.288 0.000 1.148 90 W HN 0.710 nan 8.180 nan 0.000 0.590 91 T N 0.494 115.061 114.554 0.022 0.000 2.788 91 T HA -0.241 4.111 4.350 0.004 0.000 0.268 91 T C 1.233 176.009 174.700 0.126 0.000 1.044 91 T CA 1.720 63.654 62.100 -0.277 0.000 1.139 91 T CB -0.354 68.337 68.868 -0.294 0.000 0.867 91 T HN 0.496 nan 8.240 nan 0.000 0.454 92 H N 0.363 119.509 119.070 0.127 0.000 2.507 92 H HA 0.438 4.996 4.556 0.004 0.000 0.294 92 H C 0.157 175.587 175.328 0.170 0.000 1.064 92 H CA -0.314 55.817 56.048 0.138 0.000 1.138 92 H CB -0.216 29.590 29.762 0.074 0.000 1.515 92 H HN 0.370 nan 8.280 nan 0.000 0.547 93 E N 2.147 122.345 120.200 -0.004 0.000 2.200 93 E HA 0.061 4.413 4.350 0.004 0.000 0.283 93 E C 1.116 177.823 176.600 0.178 0.000 1.015 93 E CA -0.460 55.979 56.400 0.065 0.000 0.819 93 E CB 1.200 30.992 29.700 0.155 0.000 1.081 93 E HN 0.206 nan 8.360 nan 0.000 0.397 94 K N 3.871 124.353 120.400 0.136 0.000 2.077 94 K HA -0.304 4.018 4.320 0.004 0.000 0.213 94 K C 1.044 177.738 176.600 0.158 0.000 1.051 94 K CA 2.116 58.486 56.287 0.138 0.000 0.929 94 K CB -0.068 32.493 32.500 0.102 0.000 0.715 94 K HN 0.612 nan 8.250 nan 0.000 0.451 95 N N -0.794 118.005 118.700 0.166 0.000 2.459 95 N HA -0.148 4.594 4.740 0.004 0.000 0.181 95 N C 1.331 176.957 175.510 0.193 0.000 1.046 95 N CA 0.527 53.673 53.050 0.161 0.000 0.904 95 N CB -0.072 38.511 38.487 0.160 0.000 0.964 95 N HN 0.340 nan 8.380 nan 0.000 0.444 96 W N 2.344 123.700 121.300 0.095 0.000 2.381 96 W HA -0.130 4.532 4.660 0.004 0.000 0.321 96 W C 2.339 178.932 176.519 0.124 0.000 1.196 96 W CA 1.357 58.763 57.345 0.101 0.000 1.304 96 W CB -0.309 29.197 29.460 0.076 0.000 1.166 96 W HN -0.213 nan 8.180 nan 0.000 0.473 97 K N 1.204 121.612 120.400 0.014 0.000 2.097 97 K HA -0.193 4.130 4.320 0.004 0.000 0.206 97 K C 2.102 178.590 176.600 -0.185 0.000 1.049 97 K CA 2.015 58.115 56.287 -0.311 0.000 0.933 97 K CB -0.682 31.863 32.500 0.076 0.000 0.717 97 K HN 0.168 nan 8.250 nan 0.000 0.442 98 K N -0.414 119.959 120.400 -0.043 0.000 2.032 98 K HA -0.148 4.175 4.320 0.004 0.000 0.209 98 K C 1.892 178.469 176.600 -0.039 0.000 1.048 98 K CA 1.590 57.870 56.287 -0.012 0.000 0.927 98 K CB -0.308 32.212 32.500 0.035 0.000 0.712 98 K HN 0.190 nan 8.250 nan 0.000 0.441 99 A N 0.189 122.976 122.820 -0.055 0.000 1.897 99 A HA -0.189 4.133 4.320 0.004 0.000 0.215 99 A C 1.929 179.452 177.584 -0.101 0.000 1.181 99 A CA 1.805 53.819 52.037 -0.038 0.000 0.620 99 A CB -0.910 18.107 19.000 0.028 0.000 0.821 99 A HN 0.655 nan 8.150 nan 0.000 0.443 100 H N 0.733 119.565 119.070 -0.396 0.000 2.265 100 H HA -0.189 4.369 4.556 0.004 0.000 0.293 100 H C 2.041 177.235 175.328 -0.223 0.000 1.089 100 H CA 2.449 58.229 56.048 -0.447 0.000 1.244 100 H CB -0.118 29.050 29.762 -0.990 0.000 1.355 100 H HN 0.418 nan 8.280 nan 0.000 0.485 101 N N 0.371 119.030 118.700 -0.068 0.000 2.069 101 N HA -0.161 4.581 4.740 0.004 0.000 0.191 101 N C 2.220 177.690 175.510 -0.067 0.000 1.031 101 N CA 1.688 54.716 53.050 -0.036 0.000 0.852 101 N CB -0.347 38.150 38.487 0.016 0.000 1.018 101 N HN 0.477 nan 8.380 nan 0.000 0.423 102 I N 0.473 121.013 120.570 -0.050 0.000 2.226 102 I HA -0.207 3.965 4.170 0.004 0.000 0.245 102 I C 1.883 177.976 176.117 -0.040 0.000 1.100 102 I CA 0.926 62.213 61.300 -0.022 0.000 1.374 102 I CB -0.053 37.944 38.000 -0.005 0.000 1.057 102 I HN 0.053 nan 8.210 nan 0.000 0.413 103 L N -0.612 120.565 121.223 -0.076 0.000 2.446 103 L HA -0.070 4.273 4.340 0.004 0.000 0.219 103 L C 2.167 179.000 176.870 -0.062 0.000 1.116 103 L CA 0.007 54.791 54.840 -0.092 0.000 0.844 103 L CB -0.056 41.989 42.059 -0.023 0.000 0.970 103 L HN 0.197 nan 8.230 nan 0.000 0.457 104 L N 1.521 122.679 121.223 -0.109 0.000 2.042 104 L HA -0.117 4.226 4.340 0.004 0.000 0.210 104 L C -0.482 176.367 176.870 -0.036 0.000 1.076 104 L CA 2.203 56.997 54.840 -0.077 0.000 0.749 104 L CB -1.513 40.382 42.059 -0.273 0.000 0.893 104 L HN 0.148 nan 8.230 nan 0.000 0.432 105 P HA -0.060 nan 4.420 nan 0.000 0.231 105 P C 1.155 178.243 177.300 -0.353 0.000 1.158 105 P CA 0.857 63.860 63.100 -0.162 0.000 0.763 105 P CB -0.070 31.573 31.700 -0.096 0.000 0.805 106 S N -1.257 114.108 115.700 -0.558 0.000 2.650 106 S HA 0.142 4.614 4.470 0.004 0.000 0.219 106 S C 0.483 174.584 174.600 -0.833 0.000 0.960 106 S CA 0.280 57.999 58.200 -0.803 0.000 0.925 106 S CB -0.672 61.927 63.200 -1.002 0.000 0.775 106 S HN 0.160 nan 8.310 nan 0.000 0.525 107 F N 1.116 121.040 119.950 -0.043 0.000 2.817 107 F HA 0.264 4.793 4.527 0.003 0.000 0.319 107 F C 0.969 176.792 175.800 0.038 0.000 1.136 107 F CA -0.744 57.298 58.000 0.071 0.000 1.177 107 F CB -0.064 38.965 39.000 0.048 0.000 1.088 107 F HN -0.005 nan 8.300 nan 0.000 0.520 108 S N -0.174 115.567 115.700 0.067 0.000 2.603 108 S HA 0.114 4.586 4.470 0.004 0.000 0.268 108 S C 1.236 175.841 174.600 0.007 0.000 1.317 108 S CA -0.653 57.565 58.200 0.030 0.000 1.012 108 S CB 1.090 64.274 63.200 -0.026 0.000 0.926 108 S HN 0.210 nan 8.310 nan 0.000 0.539 109 Q N 0.328 120.134 119.800 0.009 0.000 2.308 109 Q HA -0.188 4.155 4.340 0.004 0.000 0.209 109 Q C 1.783 177.702 176.000 -0.136 0.000 0.985 109 Q CA 1.495 57.290 55.803 -0.012 0.000 0.881 109 Q CB -0.401 28.344 28.738 0.011 0.000 0.917 109 Q HN 0.826 nan 8.270 nan 0.000 0.443 110 Q N 0.066 119.782 119.800 -0.140 0.000 2.245 110 Q HA 0.073 4.415 4.340 0.004 0.000 0.201 110 Q C 1.749 177.591 176.000 -0.262 0.000 0.955 110 Q CA 1.240 56.925 55.803 -0.197 0.000 0.870 110 Q CB -0.202 28.450 28.738 -0.144 0.000 0.945 110 Q HN 0.338 nan 8.270 nan 0.000 0.461 111 A N -0.186 122.467 122.820 -0.279 0.000 1.929 111 A HA -0.109 4.213 4.320 0.004 0.000 0.216 111 A C 1.863 179.088 177.584 -0.598 0.000 1.176 111 A CA 1.390 53.113 52.037 -0.523 0.000 0.628 111 A CB -0.385 18.305 19.000 -0.517 0.000 0.816 111 A HN 0.327 nan 8.150 nan 0.000 0.444 112 M N 0.278 119.776 119.600 -0.171 0.000 2.108 112 M HA -0.147 4.335 4.480 0.004 0.000 0.261 112 M C 1.869 178.143 176.300 -0.042 0.000 1.066 112 M CA 1.584 56.933 55.300 0.081 0.000 1.107 112 M CB -1.302 31.399 32.600 0.168 0.000 1.356 112 M HN 0.393 nan 8.290 nan 0.000 0.406 113 K N -0.412 119.733 120.400 -0.425 0.000 2.103 113 K HA -0.112 4.210 4.320 0.004 0.000 0.207 113 K C 2.015 178.506 176.600 -0.181 0.000 1.048 113 K CA 1.434 57.383 56.287 -0.562 0.000 0.930 113 K CB -0.491 31.620 32.500 -0.648 0.000 0.716 113 K HN 0.502 nan 8.250 nan 0.000 0.444 114 G N -0.543 108.127 108.800 -0.217 0.000 2.623 114 G HA2 -0.149 3.813 3.960 0.004 0.000 0.214 114 G HA3 -0.149 3.813 3.960 0.004 0.000 0.214 114 G C 0.906 175.778 174.900 -0.047 0.000 1.138 114 G CA 0.130 45.130 45.100 -0.165 0.000 0.794 114 G HN 0.180 nan 8.290 nan 0.000 0.535 115 Y N -0.309 120.036 120.300 0.075 0.000 2.475 115 Y HA 0.103 4.656 4.550 0.004 0.000 0.289 115 Y C 2.381 178.363 175.900 0.137 0.000 1.121 115 Y CA -0.246 57.921 58.100 0.112 0.000 1.257 115 Y CB -0.614 37.933 38.460 0.145 0.000 1.026 115 Y HN 0.323 nan 8.280 nan 0.000 0.555 116 H N 0.199 119.423 119.070 0.256 0.000 2.289 116 H HA -0.216 4.343 4.556 0.005 0.000 0.296 116 H C 2.210 177.645 175.328 0.178 0.000 1.091 116 H CA 1.650 57.860 56.048 0.270 0.000 1.274 116 H CB -0.062 29.914 29.762 0.357 0.000 1.364 116 H HN 0.315 nan 8.280 nan 0.000 0.490 117 A N 0.961 123.904 122.820 0.205 0.000 1.917 117 A HA -0.231 4.091 4.320 0.004 0.000 0.219 117 A C 2.690 180.304 177.584 0.050 0.000 1.182 117 A CA 2.264 54.370 52.037 0.115 0.000 0.633 117 A CB -0.796 18.273 19.000 0.116 0.000 0.819 117 A HN 0.502 nan 8.150 nan 0.000 0.448 118 M N -1.560 118.091 119.600 0.085 0.000 2.349 118 M HA 0.026 4.509 4.480 0.004 0.000 0.266 118 M C 2.288 178.615 176.300 0.046 0.000 1.076 118 M CA 0.967 56.315 55.300 0.081 0.000 1.126 118 M CB -0.235 32.444 32.600 0.133 0.000 1.392 118 M HN 0.411 nan 8.290 nan 0.000 0.440 119 M N -0.651 118.954 119.600 0.009 0.000 2.175 119 M HA -0.164 4.318 4.480 0.004 0.000 0.264 119 M C 2.055 178.294 176.300 -0.101 0.000 1.063 119 M CA 1.225 56.492 55.300 -0.054 0.000 1.119 119 M CB -0.288 32.251 32.600 -0.101 0.000 1.377 119 M HN 0.122 nan 8.290 nan 0.000 0.415 120 V N 0.291 120.109 119.914 -0.159 0.000 2.427 120 V HA -0.264 3.859 4.120 0.004 0.000 0.248 120 V C 2.128 178.181 176.094 -0.068 0.000 1.051 120 V CA 1.814 64.032 62.300 -0.137 0.000 1.048 120 V CB -0.754 30.985 31.823 -0.139 0.000 0.666 120 V HN 0.507 nan 8.190 nan 0.000 0.456 121 D N 0.588 120.969 120.400 -0.031 0.000 2.126 121 D HA -0.211 4.432 4.640 0.004 0.000 0.190 121 D C 2.045 178.336 176.300 -0.015 0.000 1.001 121 D CA 1.806 55.801 54.000 -0.008 0.000 0.841 121 D CB 0.022 40.837 40.800 0.025 0.000 0.949 121 D HN 0.304 nan 8.370 nan 0.000 0.446 122 I N 1.319 121.896 120.570 0.013 0.000 2.315 122 I HA -0.147 4.025 4.170 0.004 0.000 0.248 122 I C 2.742 178.828 176.117 -0.052 0.000 1.117 122 I CA 0.803 62.132 61.300 0.047 0.000 1.404 122 I CB -1.711 36.363 38.000 0.122 0.000 1.071 122 I HN -0.022 nan 8.210 nan 0.000 0.419 123 A N 0.812 123.586 122.820 -0.077 0.000 1.902 123 A HA -0.142 4.180 4.320 0.004 0.000 0.217 123 A C 2.572 180.033 177.584 -0.205 0.000 1.181 123 A CA 1.752 53.710 52.037 -0.131 0.000 0.623 123 A CB -1.020 17.921 19.000 -0.097 0.000 0.818 123 A HN 0.233 nan 8.150 nan 0.000 0.443 124 V N 0.019 119.831 119.914 -0.171 0.000 2.407 124 V HA -0.319 3.803 4.120 0.004 0.000 0.248 124 V C 2.643 178.574 176.094 -0.272 0.000 1.055 124 V CA 2.272 64.457 62.300 -0.191 0.000 1.049 124 V CB -0.801 30.947 31.823 -0.125 0.000 0.662 124 V HN 0.643 nan 8.190 nan 0.000 0.455 125 Q N -0.985 118.620 119.800 -0.325 0.000 2.119 125 Q HA -0.208 4.134 4.340 0.004 0.000 0.201 125 Q C 2.262 177.727 176.000 -0.892 0.000 0.972 125 Q CA 1.679 57.179 55.803 -0.505 0.000 0.847 125 Q CB -0.235 28.241 28.738 -0.437 0.000 0.903 125 Q HN 0.567 nan 8.270 nan 0.000 0.433 126 L N 0.073 120.695 121.223 -1.003 0.000 2.027 126 L HA -0.149 4.193 4.340 0.004 0.000 0.206 126 L C 2.123 178.501 176.870 -0.820 0.000 1.074 126 L CA 1.393 55.560 54.840 -1.122 0.000 0.745 126 L CB -0.502 41.080 42.059 -0.796 0.000 0.898 126 L HN -0.044 nan 8.230 nan 0.000 0.433 127 V N -0.171 119.461 119.914 -0.471 0.000 2.255 127 V HA -0.375 3.748 4.120 0.004 0.000 0.247 127 V C 2.624 178.705 176.094 -0.021 0.000 1.051 127 V CA 2.257 64.497 62.300 -0.101 0.000 1.018 127 V CB -0.825 30.921 31.823 -0.128 0.000 0.641 127 V HN 0.576 nan 8.190 nan 0.000 0.445 128 Q N -0.307 119.387 119.800 -0.177 0.000 2.077 128 Q HA -0.305 4.038 4.340 0.004 0.000 0.206 128 Q C 2.425 178.372 176.000 -0.088 0.000 0.989 128 Q CA 2.171 57.899 55.803 -0.124 0.000 0.853 128 Q CB -0.286 28.349 28.738 -0.171 0.000 0.907 128 Q HN 0.624 nan 8.270 nan 0.000 0.418 129 K N -0.079 120.200 120.400 -0.202 0.000 2.032 129 K HA -0.203 4.120 4.320 0.004 0.000 0.209 129 K C 1.714 178.394 176.600 0.134 0.000 1.048 129 K CA 1.609 57.844 56.287 -0.087 0.000 0.927 129 K CB -0.095 32.307 32.500 -0.162 0.000 0.712 129 K HN 0.226 nan 8.250 nan 0.000 0.441 130 W N 1.884 123.116 121.300 -0.113 0.000 2.388 130 W HA -0.073 4.589 4.660 0.004 0.000 0.294 130 W C 1.937 178.466 176.519 0.017 0.000 1.212 130 W CA 0.488 57.725 57.345 -0.180 0.000 1.271 130 W CB -0.612 28.506 29.460 -0.570 0.000 1.126 130 W HN 0.219 nan 8.180 nan 0.000 0.535 131 E N 0.001 120.444 120.200 0.404 0.000 2.204 131 E HA -0.151 4.201 4.350 0.004 0.000 0.195 131 E C 1.619 178.301 176.600 0.137 0.000 0.990 131 E CA 1.027 57.602 56.400 0.292 0.000 0.821 131 E CB -0.314 29.482 29.700 0.160 0.000 0.750 131 E HN 0.369 nan 8.360 nan 0.000 0.477 132 R N 0.156 120.712 120.500 0.094 0.000 2.393 132 R HA 0.237 4.579 4.340 0.004 0.000 0.244 132 R C 0.356 176.673 176.300 0.027 0.000 0.920 132 R CA -0.203 55.922 56.100 0.041 0.000 1.076 132 R CB 0.277 30.584 30.300 0.011 0.000 1.119 132 R HN -0.001 nan 8.270 nan 0.000 0.524 133 L N 1.305 122.547 121.223 0.031 0.000 2.395 133 L HA 0.168 4.511 4.340 0.004 0.000 0.269 133 L C 0.340 177.202 176.870 -0.015 0.000 1.133 133 L CA -0.514 54.321 54.840 -0.009 0.000 0.812 133 L CB 0.418 42.447 42.059 -0.050 0.000 1.125 133 L HN 0.085 nan 8.230 nan 0.000 0.452 134 N N 0.935 119.620 118.700 -0.025 0.000 2.493 134 N HA 0.178 4.920 4.740 0.004 0.000 0.275 134 N C 0.784 176.274 175.510 -0.034 0.000 1.186 134 N CA 0.042 53.080 53.050 -0.021 0.000 0.978 134 N CB 1.530 40.007 38.487 -0.017 0.000 1.184 134 N HN 0.747 nan 8.380 nan 0.000 0.487 135 A N 0.912 123.715 122.820 -0.028 0.000 1.986 135 A HA -0.212 4.111 4.320 0.004 0.000 0.220 135 A C 1.385 178.942 177.584 -0.045 0.000 1.171 135 A CA 1.795 53.809 52.037 -0.037 0.000 0.640 135 A CB -0.477 18.507 19.000 -0.026 0.000 0.811 135 A HN 0.825 nan 8.150 nan 0.000 0.451 136 D N -0.387 119.995 120.400 -0.031 0.000 2.352 136 D HA -0.007 4.635 4.640 0.004 0.000 0.232 136 D C 0.240 176.533 176.300 -0.013 0.000 1.055 136 D CA 0.347 54.334 54.000 -0.022 0.000 0.891 136 D CB -0.080 40.716 40.800 -0.008 0.000 0.897 136 D HN 0.596 nan 8.370 nan 0.000 0.529 137 E N -0.044 120.132 120.200 -0.039 0.000 2.263 137 E HA 0.306 4.658 4.350 0.004 0.000 0.264 137 E C -0.190 176.362 176.600 -0.080 0.000 0.923 137 E CA -0.885 55.492 56.400 -0.038 0.000 0.802 137 E CB 1.565 31.214 29.700 -0.086 0.000 1.228 137 E HN 0.307 nan 8.360 nan 0.000 0.417 138 H N -0.048 118.905 119.070 -0.194 0.000 2.834 138 H HA 0.539 5.097 4.556 0.004 0.000 0.369 138 H C -0.908 174.279 175.328 -0.235 0.000 1.174 138 H CA -1.077 54.816 56.048 -0.258 0.000 1.165 138 H CB 0.724 30.362 29.762 -0.208 0.000 1.820 138 H HN 0.352 nan 8.280 nan 0.000 0.558 139 I N 1.424 121.810 120.570 -0.307 0.000 2.336 139 I HA 0.097 4.269 4.170 0.004 0.000 0.292 139 I C 0.091 176.051 176.117 -0.261 0.000 0.991 139 I CA -0.338 60.716 61.300 -0.411 0.000 1.227 139 I CB 1.328 38.855 38.000 -0.788 0.000 1.366 139 I HN 0.458 nan 8.210 nan 0.000 0.466 140 E N 5.633 125.724 120.200 -0.183 0.000 1.941 140 E HA 0.106 4.458 4.350 0.004 0.000 0.275 140 E C 0.808 177.339 176.600 -0.116 0.000 1.113 140 E CA -0.274 56.049 56.400 -0.128 0.000 0.878 140 E CB 1.206 30.862 29.700 -0.073 0.000 1.070 140 E HN 0.483 nan 8.360 nan 0.000 0.399 141 V N 5.722 125.484 119.914 -0.253 0.000 2.220 141 V HA -0.209 3.913 4.120 0.004 0.000 0.246 141 V C -0.746 175.335 176.094 -0.021 0.000 1.049 141 V CA 1.839 64.028 62.300 -0.185 0.000 1.003 141 V CB -1.244 30.289 31.823 -0.484 0.000 0.634 141 V HN 0.622 nan 8.190 nan 0.000 0.444 142 P HA -0.131 nan 4.420 nan 0.000 0.217 142 P C 1.344 178.646 177.300 0.002 0.000 1.150 142 P CA 1.418 64.508 63.100 -0.017 0.000 0.832 142 P CB 0.069 31.733 31.700 -0.061 0.000 0.787 143 E N 0.204 120.398 120.200 -0.011 0.000 2.058 143 E HA -0.172 4.180 4.350 0.004 0.000 0.194 143 E C 1.816 178.413 176.600 -0.005 0.000 0.997 143 E CA 1.445 57.838 56.400 -0.011 0.000 0.801 143 E CB -0.893 28.797 29.700 -0.018 0.000 0.746 143 E HN 0.216 nan 8.360 nan 0.000 0.450 144 D N -1.044 119.395 120.400 0.066 0.000 2.224 144 D HA -0.052 4.590 4.640 0.004 0.000 0.205 144 D C 1.603 177.964 176.300 0.102 0.000 0.965 144 D CA 0.612 54.694 54.000 0.136 0.000 0.852 144 D CB 0.056 41.088 40.800 0.387 0.000 0.947 144 D HN 0.100 nan 8.370 nan 0.000 0.494 145 M N -0.082 119.579 119.600 0.101 0.000 2.156 145 M HA -0.056 4.426 4.480 0.004 0.000 0.264 145 M C 2.095 178.434 176.300 0.064 0.000 1.067 145 M CA 1.045 56.403 55.300 0.096 0.000 1.131 145 M CB -1.178 31.485 32.600 0.105 0.000 1.368 145 M HN -0.084 nan 8.290 nan 0.000 0.416 146 T N 0.433 115.010 114.554 0.039 0.000 2.746 146 T HA -0.114 4.238 4.350 0.004 0.000 0.267 146 T C 2.023 176.639 174.700 -0.139 0.000 1.039 146 T CA 1.148 63.264 62.100 0.026 0.000 1.142 146 T CB -0.114 68.778 68.868 0.040 0.000 0.866 146 T HN 0.338 nan 8.240 nan 0.000 0.444 147 R N 0.169 120.533 120.500 -0.226 0.000 2.083 147 R HA -0.077 4.266 4.340 0.004 0.000 0.237 147 R C 2.447 178.495 176.300 -0.421 0.000 1.137 147 R CA 1.418 57.214 56.100 -0.506 0.000 0.951 147 R CB -0.644 29.097 30.300 -0.933 0.000 0.851 147 R HN 0.306 nan 8.270 nan 0.000 0.434 148 L N 0.601 121.744 121.223 -0.133 0.000 2.005 148 L HA -0.184 4.158 4.340 0.004 0.000 0.207 148 L C 2.527 179.436 176.870 0.065 0.000 1.072 148 L CA 2.290 57.197 54.840 0.112 0.000 0.744 148 L CB -0.604 41.556 42.059 0.168 0.000 0.895 148 L HN 0.318 nan 8.230 nan 0.000 0.433 149 T N -2.104 112.490 114.554 0.066 0.000 2.746 149 T HA -0.232 4.121 4.350 0.004 0.000 0.267 149 T C 1.862 176.612 174.700 0.083 0.000 1.039 149 T CA 1.458 63.645 62.100 0.146 0.000 1.142 149 T CB -0.808 68.213 68.868 0.256 0.000 0.866 149 T HN 0.302 nan 8.240 nan 0.000 0.444 150 L N 1.772 122.868 121.223 -0.212 0.000 2.027 150 L HA 0.017 4.359 4.340 0.004 0.000 0.206 150 L C 1.965 178.702 176.870 -0.223 0.000 1.074 150 L CA 2.012 56.548 54.840 -0.507 0.000 0.745 150 L CB -0.825 40.634 42.059 -1.000 0.000 0.898 150 L HN 0.064 nan 8.230 nan 0.000 0.433 151 D N -1.144 119.192 120.400 -0.107 0.000 2.182 151 D HA -0.162 4.481 4.640 0.004 0.000 0.201 151 D C 2.057 178.477 176.300 0.199 0.000 0.986 151 D CA 1.621 55.700 54.000 0.132 0.000 0.847 151 D CB -0.119 40.754 40.800 0.121 0.000 0.942 151 D HN 0.394 nan 8.370 nan 0.000 0.467 152 T N 0.313 114.970 114.554 0.172 0.000 2.732 152 T HA -0.108 4.245 4.350 0.004 0.000 0.261 152 T C 1.893 176.775 174.700 0.304 0.000 1.040 152 T CA 0.419 62.645 62.100 0.209 0.000 1.145 152 T CB -0.217 68.758 68.868 0.178 0.000 0.866 152 T HN 0.066 nan 8.240 nan 0.000 0.427 153 I N 1.792 122.569 120.570 0.344 0.000 2.286 153 I HA 0.014 4.186 4.170 0.004 0.000 0.248 153 I C 2.412 178.766 176.117 0.393 0.000 1.115 153 I CA 1.070 62.579 61.300 0.348 0.000 1.392 153 I CB -0.912 37.279 38.000 0.319 0.000 1.065 153 I HN 0.255 nan 8.210 nan 0.000 0.418 154 G N 0.056 109.136 108.800 0.467 0.000 2.432 154 G HA2 -0.220 3.742 3.960 0.004 0.000 0.219 154 G HA3 -0.220 3.742 3.960 0.004 0.000 0.219 154 G C 1.552 176.683 174.900 0.385 0.000 1.135 154 G CA 1.032 46.489 45.100 0.594 0.000 0.767 154 G HN 0.424 nan 8.290 nan 0.000 0.550 155 L N 0.064 121.451 121.223 0.273 0.000 2.130 155 L HA 0.197 4.540 4.340 0.004 0.000 0.200 155 L C 2.784 179.753 176.870 0.164 0.000 1.075 155 L CA 1.180 56.130 54.840 0.182 0.000 0.768 155 L CB -0.639 41.506 42.059 0.143 0.000 0.933 155 L HN 0.202 nan 8.230 nan 0.000 0.451 156 C N 0.019 119.420 119.300 0.169 0.000 2.429 156 C HA -0.015 4.447 4.460 0.004 0.000 0.277 156 C C 2.620 177.617 174.990 0.012 0.000 1.262 156 C CA 0.853 59.959 59.018 0.147 0.000 1.733 156 C CB -1.808 25.985 27.740 0.087 0.000 2.010 156 C HN 0.736 nan 8.230 nan 0.000 0.483 157 G N -1.656 107.058 108.800 -0.142 0.000 2.595 157 G HA2 0.116 4.078 3.960 0.004 0.000 0.213 157 G HA3 0.116 4.078 3.960 0.004 0.000 0.213 157 G C 0.990 175.420 174.900 -0.783 0.000 1.141 157 G CA 0.433 45.203 45.100 -0.550 0.000 0.806 157 G HN 0.526 nan 8.290 nan 0.000 0.530 158 F N -1.150 118.819 119.950 0.031 0.000 2.856 158 F HA 0.333 4.862 4.527 0.004 0.000 0.338 158 F C 0.987 176.811 175.800 0.042 0.000 1.100 158 F CA -0.679 57.330 58.000 0.016 0.000 1.150 158 F CB 0.203 39.197 39.000 -0.011 0.000 1.101 158 F HN 0.039 nan 8.300 nan 0.000 0.548 159 N N 0.569 119.377 118.700 0.180 0.000 2.693 159 N HA -0.313 4.429 4.740 0.004 0.000 0.249 159 N C -0.764 174.832 175.510 0.143 0.000 1.119 159 N CA 0.508 53.636 53.050 0.130 0.000 0.717 159 N CB -1.489 37.048 38.487 0.084 0.000 1.071 159 N HN 0.459 nan 8.380 nan 0.000 0.555 160 Y N 0.415 120.715 120.300 0.000 0.000 2.387 160 Y HA 0.567 5.119 4.550 0.004 0.000 0.336 160 Y C 0.111 175.906 175.900 -0.174 0.000 1.067 160 Y CA -0.947 57.068 58.100 -0.142 0.000 1.114 160 Y CB 0.953 39.242 38.460 -0.286 0.000 1.208 160 Y HN -0.012 nan 8.280 nan 0.000 0.458 161 R N 5.952 125.976 120.500 -0.794 0.000 2.246 161 R HA 0.216 4.558 4.340 0.004 0.000 0.332 161 R C -0.087 175.724 176.300 -0.815 0.000 0.974 161 R CA -0.349 55.416 56.100 -0.558 0.000 0.837 161 R CB 0.539 30.658 30.300 -0.301 0.000 1.145 161 R HN 0.789 nan 8.270 nan 0.000 0.467 162 F N 1.345 121.070 119.950 -0.376 0.000 2.325 162 F HA -0.072 4.457 4.527 0.003 0.000 0.299 162 F C 0.815 176.581 175.800 -0.055 0.000 1.090 162 F CA 0.415 58.265 58.000 -0.250 0.000 1.392 162 F CB 0.082 38.897 39.000 -0.308 0.000 1.053 162 F HN 0.527 nan 8.300 nan 0.000 0.521 163 N N 0.196 118.982 118.700 0.142 0.000 2.725 163 N HA -0.203 4.539 4.740 0.004 0.000 0.251 163 N C 1.043 176.730 175.510 0.294 0.000 1.031 163 N CA 0.824 54.024 53.050 0.250 0.000 0.720 163 N CB -1.490 37.046 38.487 0.082 0.000 0.930 163 N HN 0.147 nan 8.380 nan 0.000 0.543 164 S N -0.900 114.878 115.700 0.130 0.000 2.419 164 S HA -0.059 4.414 4.470 0.004 0.000 0.235 164 S C 1.316 175.810 174.600 -0.176 0.000 1.019 164 S CA 0.818 58.974 58.200 -0.074 0.000 0.982 164 S CB -0.117 62.878 63.200 -0.342 0.000 0.789 164 S HN 0.457 nan 8.310 nan 0.000 0.490 165 F N -0.430 119.559 119.950 0.065 0.000 2.748 165 F HA 0.154 4.683 4.527 0.004 0.000 0.299 165 F C 0.853 176.511 175.800 -0.237 0.000 1.154 165 F CA 0.123 58.061 58.000 -0.103 0.000 1.446 165 F CB -0.369 38.514 39.000 -0.194 0.000 1.112 165 F HN 0.225 nan 8.300 nan 0.000 0.584 166 Y N -0.117 120.264 120.300 0.136 0.000 2.532 166 Y HA 0.302 4.854 4.550 0.004 0.000 0.283 166 Y C 0.302 176.232 175.900 0.050 0.000 1.181 166 Y CA -0.285 57.865 58.100 0.083 0.000 1.256 166 Y CB -0.167 38.330 38.460 0.062 0.000 1.112 166 Y HN -0.220 nan 8.280 nan 0.000 0.521 167 R N 0.393 120.967 120.500 0.123 0.000 2.628 167 R HA 0.177 4.519 4.340 0.004 0.000 0.288 167 R C 0.042 176.358 176.300 0.027 0.000 0.980 167 R CA -0.396 55.743 56.100 0.067 0.000 0.891 167 R CB 1.250 31.584 30.300 0.057 0.000 1.188 167 R HN 0.158 nan 8.270 nan 0.000 0.450 168 D N 0.815 121.226 120.400 0.018 0.000 2.355 168 D HA -0.030 4.612 4.640 0.004 0.000 0.206 168 D C -0.089 176.208 176.300 -0.005 0.000 1.010 168 D CA 0.473 54.476 54.000 0.006 0.000 0.875 168 D CB 0.696 41.499 40.800 0.004 0.000 0.966 168 D HN 0.216 nan 8.370 nan 0.000 0.512 169 Q N 0.984 120.781 119.800 -0.004 0.000 2.204 169 Q HA 0.434 4.777 4.340 0.004 0.000 0.254 169 Q C -2.379 173.616 176.000 -0.008 0.000 0.981 169 Q CA -1.875 53.922 55.803 -0.009 0.000 0.897 169 Q CB 1.341 30.073 28.738 -0.010 0.000 1.273 169 Q HN 0.037 nan 8.270 nan 0.000 0.464 170 P HA -0.029 nan 4.420 nan 0.000 0.269 170 P C -0.346 176.979 177.300 0.043 0.000 1.209 170 P CA 0.054 63.160 63.100 0.009 0.000 0.776 170 P CB 0.339 32.042 31.700 0.006 0.000 0.876 171 H N 4.289 123.349 119.070 -0.017 0.000 2.928 171 H HA 0.001 4.559 4.556 0.004 0.000 0.338 171 H C -1.429 173.937 175.328 0.063 0.000 1.047 171 H CA -1.046 55.023 56.048 0.036 0.000 1.435 171 H CB 0.498 30.282 29.762 0.038 0.000 1.428 171 H HN 0.261 nan 8.280 nan 0.000 0.590 172 P HA -0.208 nan 4.420 nan 0.000 0.217 172 P C 1.465 178.883 177.300 0.197 0.000 1.151 172 P CA 1.207 64.340 63.100 0.056 0.000 0.849 172 P CB -0.204 31.482 31.700 -0.024 0.000 0.787 173 F N 0.052 120.190 119.950 0.314 0.000 2.161 173 F HA -0.203 4.326 4.527 0.004 0.000 0.300 173 F C 1.882 177.713 175.800 0.053 0.000 1.089 173 F CA 1.393 59.498 58.000 0.174 0.000 1.282 173 F CB -0.435 38.676 39.000 0.184 0.000 1.010 173 F HN -0.228 nan 8.300 nan 0.000 0.485 174 I N -0.080 120.584 120.570 0.156 0.000 2.233 174 I HA -0.229 3.943 4.170 0.004 0.000 0.243 174 I C 2.351 178.436 176.117 -0.054 0.000 1.093 174 I CA 1.602 62.917 61.300 0.024 0.000 1.380 174 I CB -1.904 36.132 38.000 0.060 0.000 1.067 174 I HN 0.124 nan 8.210 nan 0.000 0.413 175 T N 0.884 115.426 114.554 -0.021 0.000 2.665 175 T HA -0.165 4.187 4.350 0.004 0.000 0.268 175 T C 2.190 176.828 174.700 -0.103 0.000 1.035 175 T CA 2.016 64.088 62.100 -0.047 0.000 1.151 175 T CB -0.213 68.640 68.868 -0.025 0.000 0.862 175 T HN 0.246 nan 8.240 nan 0.000 0.438 176 S N 0.682 116.294 115.700 -0.146 0.000 2.383 176 S HA 0.044 4.516 4.470 0.004 0.000 0.227 176 S C 1.998 176.387 174.600 -0.350 0.000 1.026 176 S CA 0.913 58.974 58.200 -0.232 0.000 0.981 176 S CB -0.329 62.730 63.200 -0.235 0.000 0.818 176 S HN 0.460 nan 8.310 nan 0.000 0.472 177 M N 1.328 120.677 119.600 -0.417 0.000 2.117 177 M HA -0.101 4.381 4.480 0.004 0.000 0.262 177 M C 1.842 177.996 176.300 -0.243 0.000 1.065 177 M CA 1.582 56.630 55.300 -0.419 0.000 1.114 177 M CB -0.346 32.015 32.600 -0.398 0.000 1.361 177 M HN 0.169 nan 8.290 nan 0.000 0.408 178 V N 0.750 120.571 119.914 -0.155 0.000 2.343 178 V HA -0.261 3.861 4.120 0.004 0.000 0.247 178 V C 2.444 178.485 176.094 -0.089 0.000 1.051 178 V CA 1.873 64.118 62.300 -0.091 0.000 1.036 178 V CB -0.945 30.844 31.823 -0.057 0.000 0.654 178 V HN 0.506 nan 8.190 nan 0.000 0.451 179 R N -0.246 120.191 120.500 -0.106 0.000 2.120 179 R HA -0.100 4.243 4.340 0.004 0.000 0.234 179 R C 2.330 178.596 176.300 -0.056 0.000 1.123 179 R CA 1.422 57.478 56.100 -0.074 0.000 0.975 179 R CB -0.393 29.862 30.300 -0.075 0.000 0.866 179 R HN 0.562 nan 8.270 nan 0.000 0.446 180 A N 0.717 123.435 122.820 -0.170 0.000 1.898 180 A HA -0.022 4.300 4.320 0.004 0.000 0.214 180 A C 2.098 179.716 177.584 0.057 0.000 1.183 180 A CA 0.625 52.556 52.037 -0.177 0.000 0.622 180 A CB -0.271 18.222 19.000 -0.845 0.000 0.824 180 A HN 0.150 nan 8.150 nan 0.000 0.444 181 L N -0.556 120.659 121.223 -0.014 0.000 2.141 181 L HA -0.175 4.168 4.340 0.004 0.000 0.209 181 L C 2.257 179.146 176.870 0.031 0.000 1.094 181 L CA 1.692 56.571 54.840 0.065 0.000 0.763 181 L CB -0.514 41.549 42.059 0.007 0.000 0.908 181 L HN 0.411 nan 8.230 nan 0.000 0.437 182 D N -0.074 120.327 120.400 0.002 0.000 2.178 182 D HA -0.231 4.411 4.640 0.004 0.000 0.202 182 D C 2.062 178.347 176.300 -0.026 0.000 0.974 182 D CA 0.920 54.911 54.000 -0.015 0.000 0.841 182 D CB 0.288 41.075 40.800 -0.021 0.000 0.953 182 D HN 0.175 nan 8.370 nan 0.000 0.478 183 E N -0.085 120.116 120.200 0.002 0.000 2.076 183 E HA 0.023 4.375 4.350 0.004 0.000 0.190 183 E C 1.896 178.372 176.600 -0.206 0.000 0.979 183 E CA 1.234 57.585 56.400 -0.082 0.000 0.807 183 E CB -0.511 29.180 29.700 -0.016 0.000 0.761 183 E HN 0.225 nan 8.360 nan 0.000 0.454 184 A N 0.816 123.591 122.820 -0.076 0.000 1.917 184 A HA -0.237 4.085 4.320 0.004 0.000 0.219 184 A C 2.366 179.864 177.584 -0.144 0.000 1.182 184 A CA 2.010 53.974 52.037 -0.122 0.000 0.633 184 A CB -0.707 18.370 19.000 0.129 0.000 0.819 184 A HN 0.468 nan 8.150 nan 0.000 0.448 185 M N -0.633 118.924 119.600 -0.071 0.000 2.175 185 M HA -0.105 4.377 4.480 0.004 0.000 0.264 185 M C 0.968 177.207 176.300 -0.101 0.000 1.063 185 M CA 1.424 56.692 55.300 -0.054 0.000 1.119 185 M CB -0.175 32.405 32.600 -0.034 0.000 1.377 185 M HN 0.356 nan 8.290 nan 0.000 0.415 186 N N 0.169 118.778 118.700 -0.152 0.000 2.461 186 N HA -0.023 4.719 4.740 0.004 0.000 0.188 186 N C 0.894 176.237 175.510 -0.278 0.000 1.134 186 N CA 0.643 53.594 53.050 -0.166 0.000 0.878 186 N CB 0.075 38.485 38.487 -0.129 0.000 0.972 186 N HN 0.433 nan 8.380 nan 0.000 0.456 187 K N 0.005 120.142 120.400 -0.438 0.000 2.356 187 K HA 0.213 4.535 4.320 0.004 0.000 0.195 187 K C 1.665 178.107 176.600 -0.263 0.000 1.037 187 K CA -0.004 55.912 56.287 -0.618 0.000 1.014 187 K CB 0.357 32.000 32.500 -1.429 0.000 0.815 187 K HN 0.046 nan 8.250 nan 0.000 0.507 188 L N 0.471 121.644 121.223 -0.084 0.000 2.141 188 L HA -0.144 4.198 4.340 0.004 0.000 0.209 188 L C 0.774 177.684 176.870 0.066 0.000 1.094 188 L CA 1.160 56.069 54.840 0.115 0.000 0.763 188 L CB 0.185 42.300 42.059 0.094 0.000 0.908 188 L HN 0.053 nan 8.230 nan 0.000 0.437 189 Q N -0.827 118.967 119.800 -0.010 0.000 2.773 189 Q HA 0.164 4.506 4.340 0.004 0.000 0.373 189 Q C 0.420 176.394 176.000 -0.043 0.000 0.940 189 Q CA -0.136 55.666 55.803 -0.003 0.000 1.015 189 Q CB 0.474 29.210 28.738 -0.004 0.000 1.349 189 Q HN 0.316 nan 8.270 nan 0.000 0.413 190 R N -1.691 118.772 120.500 -0.062 0.000 2.880 190 R HA 0.390 4.732 4.340 0.004 0.000 0.156 190 R C 0.612 176.884 176.300 -0.048 0.000 0.884 190 R CA 0.331 56.381 56.100 -0.084 0.000 1.623 190 R CB -0.353 29.775 30.300 -0.286 0.000 1.687 190 R HN 0.074 nan 8.270 nan 0.000 0.538 191 A N 1.784 124.577 122.820 -0.045 0.000 2.681 191 A HA -0.244 4.078 4.320 0.004 0.000 0.304 191 A C 0.150 177.741 177.584 0.011 0.000 1.516 191 A CA 1.552 53.591 52.037 0.003 0.000 0.837 191 A CB -1.842 17.180 19.000 0.036 0.000 0.998 191 A HN 0.612 nan 8.150 nan 0.000 0.466 192 N N -1.864 116.827 118.700 -0.014 0.000 2.604 192 N HA 0.205 4.947 4.740 0.004 0.000 0.284 192 N C -2.251 173.307 175.510 0.079 0.000 1.716 192 N CA -0.391 52.702 53.050 0.072 0.000 0.859 192 N CB 0.513 39.097 38.487 0.161 0.000 1.403 192 N HN 0.145 nan 8.380 nan 0.000 0.501 193 P HA -0.025 nan 4.420 nan 0.000 0.218 193 P C 0.843 178.190 177.300 0.079 0.000 1.149 193 P CA 1.008 64.027 63.100 -0.134 0.000 0.817 193 P CB 0.532 32.155 31.700 -0.129 0.000 0.785 194 D N -0.625 119.827 120.400 0.087 0.000 2.116 194 D HA -0.129 4.514 4.640 0.004 0.000 0.193 194 D C 0.459 176.834 176.300 0.126 0.000 0.998 194 D CA 1.079 55.133 54.000 0.090 0.000 0.836 194 D CB -1.102 39.736 40.800 0.064 0.000 0.951 194 D HN 0.091 nan 8.370 nan 0.000 0.449 195 D N -0.108 120.395 120.400 0.171 0.000 2.772 195 D HA -0.093 4.549 4.640 0.004 0.000 0.227 195 D C -1.615 174.719 176.300 0.055 0.000 1.114 195 D CA -0.583 53.479 54.000 0.103 0.000 0.832 195 D CB 0.937 41.792 40.800 0.092 0.000 1.154 195 D HN 0.163 nan 8.370 nan 0.000 0.514 196 P HA -0.065 nan 4.420 nan 0.000 0.239 196 P C 0.684 177.925 177.300 -0.098 0.000 1.184 196 P CA 0.364 63.451 63.100 -0.022 0.000 0.760 196 P CB 0.146 31.836 31.700 -0.017 0.000 0.884 197 A N -0.901 121.779 122.820 -0.232 0.000 2.121 197 A HA -0.131 4.191 4.320 0.004 0.000 0.218 197 A C 0.883 178.182 177.584 -0.475 0.000 1.154 197 A CA 0.947 52.742 52.037 -0.403 0.000 0.679 197 A CB -1.214 17.429 19.000 -0.596 0.000 0.795 197 A HN 0.191 nan 8.150 nan 0.000 0.458 198 Y N -0.772 119.509 120.300 -0.031 0.000 2.751 198 Y HA 0.246 4.798 4.550 0.004 0.000 0.289 198 Y C 0.895 176.775 175.900 -0.033 0.000 1.110 198 Y CA -0.942 57.133 58.100 -0.042 0.000 1.251 198 Y CB -0.099 38.324 38.460 -0.062 0.000 1.178 198 Y HN 0.181 nan 8.280 nan 0.000 0.540 199 D N 0.415 120.850 120.400 0.060 0.000 2.162 199 D HA -0.126 4.516 4.640 0.004 0.000 0.203 199 D C 2.082 178.408 176.300 0.044 0.000 0.967 199 D CA 1.052 55.081 54.000 0.047 0.000 0.840 199 D CB 0.316 41.129 40.800 0.020 0.000 0.972 199 D HN 0.367 nan 8.370 nan 0.000 0.482 200 E N 0.513 120.734 120.200 0.034 0.000 2.152 200 E HA -0.094 4.259 4.350 0.004 0.000 0.192 200 E C 1.639 178.269 176.600 0.049 0.000 0.983 200 E CA 0.880 57.300 56.400 0.033 0.000 0.818 200 E CB -0.035 29.675 29.700 0.017 0.000 0.758 200 E HN 0.109 nan 8.360 nan 0.000 0.467 201 N N 1.280 120.016 118.700 0.061 0.000 2.007 201 N HA -0.212 4.531 4.740 0.004 0.000 0.197 201 N C 1.599 177.151 175.510 0.070 0.000 1.050 201 N CA 2.104 55.187 53.050 0.056 0.000 0.856 201 N CB -0.416 38.099 38.487 0.046 0.000 1.050 201 N HN 0.418 nan 8.380 nan 0.000 0.423 202 K N 0.773 121.204 120.400 0.052 0.000 2.362 202 K HA -0.008 4.314 4.320 0.004 0.000 0.200 202 K C 1.927 178.611 176.600 0.140 0.000 1.046 202 K CA 0.562 56.900 56.287 0.085 0.000 0.952 202 K CB 0.102 32.624 32.500 0.038 0.000 0.753 202 K HN -0.000 nan 8.250 nan 0.000 0.466 203 R N 1.733 122.291 120.500 0.096 0.000 2.062 203 R HA -0.097 4.245 4.340 0.004 0.000 0.229 203 R C 2.237 178.584 176.300 0.079 0.000 1.128 203 R CA 1.782 57.929 56.100 0.078 0.000 0.960 203 R CB -0.236 30.094 30.300 0.051 0.000 0.855 203 R HN 0.320 nan 8.270 nan 0.000 0.432 204 Q N -0.323 119.526 119.800 0.081 0.000 2.119 204 Q HA -0.100 4.242 4.340 0.004 0.000 0.201 204 Q C 1.839 177.886 176.000 0.079 0.000 0.972 204 Q CA 1.372 57.211 55.803 0.060 0.000 0.847 204 Q CB -0.522 28.245 28.738 0.048 0.000 0.903 204 Q HN 0.227 nan 8.270 nan 0.000 0.433 205 F N 0.706 120.635 119.950 -0.035 0.000 2.065 205 F HA -0.266 4.263 4.527 0.004 0.000 0.298 205 F C 2.105 177.888 175.800 -0.029 0.000 1.112 205 F CA 1.962 59.936 58.000 -0.044 0.000 1.212 205 F CB -0.249 38.739 39.000 -0.020 0.000 0.975 205 F HN 0.164 nan 8.300 nan 0.000 0.476 206 Q N 0.066 119.937 119.800 0.118 0.000 2.170 206 Q HA -0.233 4.109 4.340 0.004 0.000 0.203 206 Q C 2.234 178.216 176.000 -0.031 0.000 0.976 206 Q CA 1.666 57.489 55.803 0.034 0.000 0.858 206 Q CB -0.575 28.218 28.738 0.091 0.000 0.907 206 Q HN 0.637 nan 8.270 nan 0.000 0.433 207 E N 0.588 120.775 120.200 -0.022 0.000 2.047 207 E HA -0.180 4.172 4.350 0.004 0.000 0.191 207 E C 1.245 177.793 176.600 -0.087 0.000 0.987 207 E CA 1.061 57.440 56.400 -0.036 0.000 0.799 207 E CB 0.232 29.922 29.700 -0.017 0.000 0.752 207 E HN 0.246 nan 8.360 nan 0.000 0.449 208 D N 0.535 120.846 120.400 -0.148 0.000 2.104 208 D HA -0.174 4.468 4.640 0.004 0.000 0.194 208 D C 2.100 178.236 176.300 -0.273 0.000 0.994 208 D CA 1.130 54.991 54.000 -0.231 0.000 0.830 208 D CB -0.246 40.358 40.800 -0.326 0.000 0.959 208 D HN 0.320 nan 8.370 nan 0.000 0.452 209 I N 0.901 121.277 120.570 -0.325 0.000 2.286 209 I HA -0.240 3.932 4.170 0.004 0.000 0.248 209 I C 2.505 178.567 176.117 -0.093 0.000 1.115 209 I CA 0.978 62.131 61.300 -0.246 0.000 1.392 209 I CB -0.194 37.673 38.000 -0.222 0.000 1.065 209 I HN -0.046 nan 8.210 nan 0.000 0.418 210 K N 1.067 121.427 120.400 -0.067 0.000 2.057 210 K HA -0.155 4.167 4.320 0.004 0.000 0.207 210 K C 2.133 178.729 176.600 -0.007 0.000 1.049 210 K CA 1.348 57.623 56.287 -0.021 0.000 0.931 210 K CB 0.026 32.519 32.500 -0.013 0.000 0.714 210 K HN 0.107 nan 8.250 nan 0.000 0.440 211 V N 1.737 121.638 119.914 -0.022 0.000 2.287 211 V HA -0.317 3.805 4.120 0.004 0.000 0.248 211 V C 2.418 178.565 176.094 0.087 0.000 1.053 211 V CA 2.020 64.332 62.300 0.019 0.000 1.027 211 V CB -0.373 31.445 31.823 -0.008 0.000 0.646 211 V HN 0.409 nan 8.190 nan 0.000 0.447 212 M N -0.347 119.277 119.600 0.042 0.000 2.086 212 M HA -0.160 4.323 4.480 0.004 0.000 0.261 212 M C 2.145 178.551 176.300 0.178 0.000 1.067 212 M CA 1.745 57.149 55.300 0.172 0.000 1.116 212 M CB -0.697 31.899 32.600 -0.006 0.000 1.348 212 M HN 0.375 nan 8.290 nan 0.000 0.407 213 N N 0.476 119.224 118.700 0.079 0.000 2.309 213 N HA -0.132 4.611 4.740 0.004 0.000 0.182 213 N C 1.098 176.615 175.510 0.011 0.000 1.018 213 N CA 1.189 54.264 53.050 0.042 0.000 0.876 213 N CB -0.267 38.236 38.487 0.026 0.000 0.972 213 N HN 0.299 nan 8.380 nan 0.000 0.434 214 D N 0.957 121.371 120.400 0.023 0.000 2.144 214 D HA -0.088 4.554 4.640 0.004 0.000 0.200 214 D C 2.036 178.323 176.300 -0.021 0.000 0.978 214 D CA 0.287 54.289 54.000 0.003 0.000 0.833 214 D CB -0.156 40.655 40.800 0.019 0.000 0.961 214 D HN 0.147 nan 8.370 nan 0.000 0.470 215 L N 0.245 121.473 121.223 0.009 0.000 2.017 215 L HA -0.159 4.183 4.340 0.004 0.000 0.208 215 L C 2.245 178.974 176.870 -0.236 0.000 1.073 215 L CA 1.081 55.871 54.840 -0.084 0.000 0.745 215 L CB -0.222 41.849 42.059 0.019 0.000 0.894 215 L HN -0.119 nan 8.230 nan 0.000 0.432 216 V N 0.002 119.820 119.914 -0.161 0.000 2.282 216 V HA -0.367 3.755 4.120 0.004 0.000 0.249 216 V C 2.254 178.230 176.094 -0.197 0.000 1.057 216 V CA 2.074 64.249 62.300 -0.208 0.000 1.032 216 V CB -0.959 30.794 31.823 -0.116 0.000 0.645 216 V HN 0.489 nan 8.190 nan 0.000 0.447 217 D N 0.118 120.438 120.400 -0.133 0.000 2.116 217 D HA -0.196 4.446 4.640 0.004 0.000 0.193 217 D C 2.226 178.443 176.300 -0.139 0.000 0.998 217 D CA 1.511 55.445 54.000 -0.110 0.000 0.836 217 D CB -0.302 40.455 40.800 -0.071 0.000 0.951 217 D HN 0.468 nan 8.370 nan 0.000 0.449 218 K N 0.024 120.315 120.400 -0.182 0.000 2.097 218 K HA -0.030 4.292 4.320 0.004 0.000 0.205 218 K C 2.344 178.757 176.600 -0.312 0.000 1.050 218 K CA 0.479 56.641 56.287 -0.208 0.000 0.938 218 K CB -0.045 32.331 32.500 -0.207 0.000 0.718 218 K HN 0.169 nan 8.250 nan 0.000 0.442 219 I N 1.024 121.309 120.570 -0.474 0.000 2.179 219 I HA -0.302 3.871 4.170 0.004 0.000 0.242 219 I C 2.200 178.196 176.117 -0.202 0.000 1.088 219 I CA 1.366 62.382 61.300 -0.472 0.000 1.357 219 I CB -0.165 37.483 38.000 -0.587 0.000 1.051 219 I HN 0.125 nan 8.210 nan 0.000 0.409 220 I N 0.434 120.909 120.570 -0.157 0.000 2.252 220 I HA -0.269 3.903 4.170 0.004 0.000 0.245 220 I C 2.786 178.866 176.117 -0.063 0.000 1.102 220 I CA 1.220 62.471 61.300 -0.081 0.000 1.385 220 I CB -0.522 37.435 38.000 -0.072 0.000 1.064 220 I HN 0.178 nan 8.210 nan 0.000 0.414 221 A N 0.795 123.570 122.820 -0.074 0.000 1.883 221 A HA -0.280 4.043 4.320 0.004 0.000 0.217 221 A C 1.913 179.477 177.584 -0.035 0.000 1.186 221 A CA 2.371 54.378 52.037 -0.051 0.000 0.624 221 A CB -0.755 18.214 19.000 -0.052 0.000 0.822 221 A HN 0.349 nan 8.150 nan 0.000 0.444 222 D N -1.129 119.249 120.400 -0.038 0.000 2.182 222 D HA -0.136 4.507 4.640 0.004 0.000 0.201 222 D C 2.064 178.364 176.300 0.001 0.000 0.986 222 D CA 1.416 55.414 54.000 -0.003 0.000 0.847 222 D CB -0.194 40.626 40.800 0.033 0.000 0.942 222 D HN 0.411 nan 8.370 nan 0.000 0.467 223 R N 1.299 121.795 120.500 -0.007 0.000 2.057 223 R HA 0.022 4.364 4.340 0.004 0.000 0.229 223 R C 1.808 178.103 176.300 -0.008 0.000 1.136 223 R CA 1.332 57.432 56.100 0.001 0.000 0.952 223 R CB -0.217 30.085 30.300 0.005 0.000 0.848 223 R HN -0.017 nan 8.270 nan 0.000 0.430 224 K N 0.058 120.449 120.400 -0.014 0.000 2.059 224 K HA -0.205 4.117 4.320 0.004 0.000 0.212 224 K C 1.796 178.387 176.600 -0.014 0.000 1.050 224 K CA 1.792 58.070 56.287 -0.016 0.000 0.927 224 K CB -0.333 32.156 32.500 -0.019 0.000 0.714 224 K HN 0.303 nan 8.250 nan 0.000 0.447 225 A N 0.310 123.123 122.820 -0.012 0.000 2.385 225 A HA -0.087 4.235 4.320 0.004 0.000 0.197 225 A C 1.624 179.203 177.584 -0.008 0.000 1.531 225 A CA 1.515 53.546 52.037 -0.010 0.000 0.620 225 A CB -0.936 18.059 19.000 -0.008 0.000 1.090 225 A HN 0.330 nan 8.150 nan 0.000 0.497 226 S N -3.170 112.528 115.700 -0.004 0.000 4.158 226 S HA -0.238 4.234 4.470 0.004 0.000 0.535 226 S C 2.280 176.877 174.600 -0.006 0.000 1.843 226 S CA 3.777 61.976 58.200 -0.002 0.000 4.225 226 S CB -1.670 61.531 63.200 0.001 0.000 0.460 226 S HN 2.839 nan 8.310 nan 0.000 0.454 227 G N 1.113 109.908 108.800 -0.009 0.000 4.492 227 G HA2 -0.283 3.680 3.960 0.004 0.000 0.265 227 G HA3 -0.283 3.680 3.960 0.004 0.000 0.265 227 G C 0.036 174.929 174.900 -0.013 0.000 1.702 227 G CA 0.977 46.070 45.100 -0.012 0.000 1.266 227 G HN 1.301 nan 8.290 nan 0.000 0.643 228 E N 2.553 122.746 120.200 -0.011 0.000 2.778 228 E HA 0.401 4.753 4.350 0.004 0.000 0.318 228 E C 0.809 177.402 176.600 -0.011 0.000 1.309 228 E CA 0.368 56.761 56.400 -0.011 0.000 1.419 228 E CB -0.351 29.344 29.700 -0.008 0.000 1.150 228 E HN 0.565 nan 8.360 nan 0.000 0.492 229 Q N 0.587 120.377 119.800 -0.017 0.000 2.395 229 Q HA 0.081 4.423 4.340 0.004 0.000 0.271 229 Q C -0.185 175.803 176.000 -0.020 0.000 1.026 229 Q CA 0.096 55.888 55.803 -0.018 0.000 0.900 229 Q CB 0.800 29.522 28.738 -0.028 0.000 1.266 229 Q HN 0.233 nan 8.270 nan 0.000 0.430 230 S N 1.619 117.310 115.700 -0.014 0.000 2.652 230 S HA 0.168 4.641 4.470 0.004 0.000 0.267 230 S C -0.674 173.905 174.600 -0.035 0.000 1.201 230 S CA -0.354 57.838 58.200 -0.014 0.000 0.996 230 S CB 0.604 63.809 63.200 0.010 0.000 1.054 230 S HN 0.783 nan 8.310 nan 0.000 0.561 231 D N 0.732 121.111 120.400 -0.035 0.000 2.513 231 D HA 0.328 4.970 4.640 0.004 0.000 0.295 231 D C -1.071 175.232 176.300 0.005 0.000 1.202 231 D CA -0.560 53.409 54.000 -0.051 0.000 0.849 231 D CB -0.191 40.568 40.800 -0.069 0.000 1.116 231 D HN 0.462 nan 8.370 nan 0.000 0.502 232 D N -0.219 120.198 120.400 0.028 0.000 2.723 232 D HA 0.155 4.797 4.640 0.004 0.000 0.247 232 D C 1.162 177.481 176.300 0.031 0.000 1.134 232 D CA -0.772 53.261 54.000 0.054 0.000 1.099 232 D CB 0.243 41.066 40.800 0.037 0.000 1.287 232 D HN 0.046 nan 8.370 nan 0.000 0.634 233 L N -0.573 120.526 121.223 -0.206 0.000 2.083 233 L HA 0.024 4.366 4.340 0.004 0.000 0.209 233 L C 1.883 178.553 176.870 -0.332 0.000 1.083 233 L CA 1.484 56.067 54.840 -0.427 0.000 0.752 233 L CB -0.942 40.656 42.059 -0.770 0.000 0.899 233 L HN 0.562 nan 8.230 nan 0.000 0.433 234 L N -1.171 119.851 121.223 -0.336 0.000 2.109 234 L HA -0.119 4.223 4.340 0.004 0.000 0.207 234 L C 2.293 179.130 176.870 -0.055 0.000 1.086 234 L CA 2.207 56.970 54.840 -0.128 0.000 0.760 234 L CB -1.027 41.038 42.059 0.010 0.000 0.910 234 L HN 0.325 nan 8.230 nan 0.000 0.437 235 T N -1.552 112.968 114.554 -0.058 0.000 2.803 235 T HA -0.210 4.142 4.350 0.004 0.000 0.269 235 T C 1.623 176.225 174.700 -0.164 0.000 1.052 235 T CA 1.965 64.001 62.100 -0.106 0.000 1.136 235 T CB -0.514 68.263 68.868 -0.152 0.000 0.864 235 T HN 0.492 nan 8.240 nan 0.000 0.467 236 H N 0.253 119.244 119.070 -0.132 0.000 2.436 236 H HA 0.275 4.834 4.556 0.004 0.000 0.294 236 H C 2.237 177.505 175.328 -0.101 0.000 1.048 236 H CA 0.838 56.812 56.048 -0.123 0.000 1.353 236 H CB -0.269 29.398 29.762 -0.159 0.000 1.414 236 H HN 0.240 nan 8.280 nan 0.000 0.536 237 M N -0.158 119.448 119.600 0.009 0.000 2.159 237 M HA -0.125 4.357 4.480 0.004 0.000 0.263 237 M C 1.506 177.803 176.300 -0.005 0.000 1.063 237 M CA 1.490 56.787 55.300 -0.005 0.000 1.110 237 M CB -0.036 32.561 32.600 -0.004 0.000 1.374 237 M HN 0.231 nan 8.290 nan 0.000 0.411 238 L N -0.955 120.256 121.223 -0.020 0.000 2.162 238 L HA -0.064 4.279 4.340 0.004 0.000 0.205 238 L C 1.849 178.696 176.870 -0.038 0.000 1.086 238 L CA 0.604 55.429 54.840 -0.025 0.000 0.778 238 L CB -0.502 41.540 42.059 -0.029 0.000 0.928 238 L HN 0.321 nan 8.230 nan 0.000 0.446 239 N N -0.131 118.530 118.700 -0.064 0.000 2.407 239 N HA 0.064 4.806 4.740 0.004 0.000 0.182 239 N C 0.997 176.468 175.510 -0.065 0.000 1.079 239 N CA 0.424 53.428 53.050 -0.076 0.000 0.882 239 N CB 0.298 38.715 38.487 -0.117 0.000 1.106 239 N HN 0.163 nan 8.380 nan 0.000 0.461 240 G N 1.094 109.860 108.800 -0.055 0.000 2.441 240 G HA2 0.259 4.221 3.960 0.004 0.000 0.243 240 G HA3 0.259 4.221 3.960 0.004 0.000 0.243 240 G C -0.334 174.560 174.900 -0.010 0.000 1.281 240 G CA 0.045 45.131 45.100 -0.023 0.000 0.854 240 G HN 0.049 nan 8.290 nan 0.000 0.560 241 K N 0.762 121.158 120.400 -0.007 0.000 2.378 241 K HA 0.218 4.540 4.320 0.004 0.000 0.252 241 K C -1.142 175.461 176.600 0.005 0.000 0.931 241 K CA -0.823 55.464 56.287 -0.000 0.000 0.794 241 K CB 2.221 34.719 32.500 -0.003 0.000 1.181 241 K HN 0.521 nan 8.250 nan 0.000 0.425 242 D N 3.846 124.252 120.400 0.009 0.000 2.343 242 D HA 0.086 4.729 4.640 0.004 0.000 0.255 242 D C -1.486 174.823 176.300 0.015 0.000 1.187 242 D CA -2.194 51.813 54.000 0.012 0.000 0.875 242 D CB 1.210 42.019 40.800 0.014 0.000 1.136 242 D HN 0.159 nan 8.370 nan 0.000 0.469 243 P HA -0.191 nan 4.420 nan 0.000 0.215 243 P C 0.911 178.223 177.300 0.021 0.000 1.157 243 P CA 1.265 64.375 63.100 0.017 0.000 0.874 243 P CB 0.365 32.076 31.700 0.018 0.000 0.790 244 E N -0.420 119.795 120.200 0.026 0.000 2.023 244 E HA -0.155 4.197 4.350 0.004 0.000 0.196 244 E C 2.062 178.680 176.600 0.030 0.000 1.003 244 E CA 2.236 58.654 56.400 0.031 0.000 0.809 244 E CB -0.630 29.093 29.700 0.038 0.000 0.755 244 E HN 0.391 nan 8.360 nan 0.000 0.449 245 T N -3.157 111.415 114.554 0.030 0.000 3.065 245 T HA 0.204 4.557 4.350 0.004 0.000 0.252 245 T C 1.532 176.247 174.700 0.025 0.000 1.099 245 T CA 0.503 62.621 62.100 0.031 0.000 1.063 245 T CB 0.484 69.374 68.868 0.037 0.000 0.948 245 T HN 0.338 nan 8.240 nan 0.000 0.506 246 G N 0.990 109.802 108.800 0.020 0.000 2.168 246 G HA2 -0.247 3.715 3.960 0.004 0.000 0.257 246 G HA3 -0.247 3.715 3.960 0.004 0.000 0.257 246 G C -0.254 174.654 174.900 0.014 0.000 0.997 246 G CA 0.406 45.516 45.100 0.015 0.000 0.708 246 G HN 0.677 nan 8.290 nan 0.000 0.520 247 E N 0.677 120.887 120.200 0.017 0.000 2.195 247 E HA 0.501 4.853 4.350 0.004 0.000 0.271 247 E C -2.296 174.313 176.600 0.015 0.000 0.923 247 E CA -2.122 54.288 56.400 0.018 0.000 0.790 247 E CB 2.429 32.144 29.700 0.025 0.000 1.155 247 E HN 0.180 nan 8.360 nan 0.000 0.402 248 P HA 0.139 nan 4.420 nan 0.000 0.278 248 P C -0.524 176.787 177.300 0.019 0.000 1.258 248 P CA -0.393 62.713 63.100 0.010 0.000 0.811 248 P CB 0.855 32.557 31.700 0.003 0.000 1.063 249 L N 1.421 122.657 121.223 0.022 0.000 2.416 249 L HA 0.138 4.481 4.340 0.004 0.000 0.272 249 L C 0.973 177.861 176.870 0.029 0.000 1.161 249 L CA -0.228 54.632 54.840 0.034 0.000 0.845 249 L CB -0.223 41.860 42.059 0.041 0.000 1.119 249 L HN 0.476 nan 8.230 nan 0.000 0.464 250 D N 0.093 120.515 120.400 0.037 0.000 2.339 250 D HA 0.037 4.679 4.640 0.004 0.000 0.245 250 D C 0.373 176.683 176.300 0.017 0.000 1.115 250 D CA -0.645 53.371 54.000 0.027 0.000 0.917 250 D CB 0.934 41.755 40.800 0.035 0.000 1.192 250 D HN 0.392 nan 8.370 nan 0.000 0.428 251 D N 0.456 120.855 120.400 -0.001 0.000 2.158 251 D HA -0.235 4.408 4.640 0.004 0.000 0.197 251 D C 1.536 177.803 176.300 -0.055 0.000 0.995 251 D CA 0.992 54.978 54.000 -0.023 0.000 0.846 251 D CB -0.065 40.719 40.800 -0.027 0.000 0.941 251 D HN 0.693 nan 8.370 nan 0.000 0.456 252 E N 1.120 121.287 120.200 -0.054 0.000 2.058 252 E HA -0.206 4.147 4.350 0.004 0.000 0.194 252 E C 1.813 178.315 176.600 -0.163 0.000 0.997 252 E CA 0.785 57.108 56.400 -0.128 0.000 0.801 252 E CB -0.188 29.491 29.700 -0.035 0.000 0.746 252 E HN 0.263 nan 8.360 nan 0.000 0.450 253 N N 0.444 119.161 118.700 0.028 0.000 2.216 253 N HA -0.112 4.630 4.740 0.004 0.000 0.183 253 N C 2.289 177.866 175.510 0.112 0.000 1.017 253 N CA 0.864 54.005 53.050 0.151 0.000 0.861 253 N CB -0.080 38.504 38.487 0.161 0.000 0.986 253 N HN 0.202 nan 8.380 nan 0.000 0.428 254 I N 1.334 121.932 120.570 0.046 0.000 2.163 254 I HA -0.272 3.900 4.170 0.004 0.000 0.243 254 I C 2.492 178.632 176.117 0.037 0.000 1.085 254 I CA 1.098 62.428 61.300 0.051 0.000 1.347 254 I CB -0.270 37.745 38.000 0.024 0.000 1.044 254 I HN 0.113 nan 8.210 nan 0.000 0.408 255 R N -0.261 120.205 120.500 -0.057 0.000 2.117 255 R HA -0.222 4.120 4.340 0.004 0.000 0.243 255 R C 2.287 178.572 176.300 -0.025 0.000 1.143 255 R CA 1.653 57.689 56.100 -0.105 0.000 0.968 255 R CB -0.494 29.662 30.300 -0.240 0.000 0.863 255 R HN 0.343 nan 8.270 nan 0.000 0.444 256 Y N 0.876 121.213 120.300 0.063 0.000 2.314 256 Y HA -0.084 4.468 4.550 0.004 0.000 0.293 256 Y C 2.501 178.429 175.900 0.047 0.000 1.129 256 Y CA 0.718 58.850 58.100 0.054 0.000 1.201 256 Y CB -0.207 38.296 38.460 0.072 0.000 0.999 256 Y HN 0.019 nan 8.280 nan 0.000 0.541 257 Q N -0.298 119.664 119.800 0.270 0.000 2.245 257 Q HA -0.043 4.299 4.340 0.004 0.000 0.201 257 Q C 2.354 178.588 176.000 0.389 0.000 0.955 257 Q CA 0.921 56.933 55.803 0.347 0.000 0.870 257 Q CB -0.132 28.805 28.738 0.332 0.000 0.945 257 Q HN 0.535 nan 8.270 nan 0.000 0.461 258 I N 0.515 121.223 120.570 0.229 0.000 2.252 258 I HA -0.241 3.932 4.170 0.004 0.000 0.245 258 I C 2.197 178.350 176.117 0.060 0.000 1.102 258 I CA 1.010 62.383 61.300 0.123 0.000 1.385 258 I CB -0.216 37.729 38.000 -0.092 0.000 1.064 258 I HN 0.102 nan 8.210 nan 0.000 0.414 259 I N 0.171 120.786 120.570 0.075 0.000 2.252 259 I HA -0.244 3.928 4.170 0.004 0.000 0.245 259 I C 2.543 178.582 176.117 -0.129 0.000 1.102 259 I CA 1.330 62.688 61.300 0.097 0.000 1.385 259 I CB -0.586 37.523 38.000 0.181 0.000 1.064 259 I HN 0.196 nan 8.210 nan 0.000 0.414 260 T N 0.866 115.206 114.554 -0.358 0.000 2.652 260 T HA -0.169 4.184 4.350 0.004 0.000 0.267 260 T C 1.611 176.141 174.700 -0.283 0.000 1.039 260 T CA 1.766 63.376 62.100 -0.817 0.000 1.153 260 T CB -0.366 68.194 68.868 -0.513 0.000 0.863 260 T HN 0.150 nan 8.240 nan 0.000 0.428 261 F N 0.631 120.590 119.950 0.016 0.000 2.456 261 F HA 0.224 4.753 4.527 0.004 0.000 0.298 261 F C 2.024 177.954 175.800 0.217 0.000 1.104 261 F CA 0.342 58.437 58.000 0.157 0.000 1.435 261 F CB -0.415 38.732 39.000 0.246 0.000 1.078 261 F HN 0.077 nan 8.300 nan 0.000 0.546 262 L N -0.721 120.708 121.223 0.343 0.000 2.141 262 L HA -0.178 4.165 4.340 0.004 0.000 0.209 262 L C 2.046 179.178 176.870 0.436 0.000 1.094 262 L CA 1.228 56.237 54.840 0.282 0.000 0.763 262 L CB -0.347 41.743 42.059 0.052 0.000 0.908 262 L HN 0.161 nan 8.230 nan 0.000 0.437 263 I N -0.776 120.021 120.570 0.379 0.000 2.522 263 I HA -0.070 4.103 4.170 0.004 0.000 0.240 263 I C 2.545 178.764 176.117 0.170 0.000 1.078 263 I CA 0.820 62.340 61.300 0.367 0.000 1.422 263 I CB -0.384 37.898 38.000 0.471 0.000 1.188 263 I HN 0.026 nan 8.210 nan 0.000 0.442 264 A N 0.715 123.643 122.820 0.181 0.000 2.178 264 A HA -0.050 4.272 4.320 0.004 0.000 0.218 264 A C 2.028 179.676 177.584 0.107 0.000 1.157 264 A CA 1.573 53.674 52.037 0.106 0.000 0.689 264 A CB -1.145 17.933 19.000 0.129 0.000 0.787 264 A HN 0.534 nan 8.150 nan 0.000 0.465 265 G N -1.903 106.989 108.800 0.153 0.000 3.189 265 G HA2 0.310 4.272 3.960 0.004 0.000 0.225 265 G HA3 0.310 4.272 3.960 0.004 0.000 0.225 265 G C 0.698 175.780 174.900 0.302 0.000 1.159 265 G CA 0.937 46.162 45.100 0.208 0.000 0.763 265 G HN 0.889 nan 8.290 nan 0.000 0.549 266 H N -2.563 116.620 119.070 0.189 0.000 2.192 266 H HA 0.149 4.707 4.556 0.004 0.000 0.176 266 H C 1.723 177.137 175.328 0.143 0.000 0.901 266 H CA 0.800 56.949 56.048 0.169 0.000 0.923 266 H CB -0.062 29.768 29.762 0.114 0.000 1.057 266 H HN 0.053 nan 8.280 nan 0.000 0.394 267 E N 1.806 121.519 120.200 -0.812 0.000 2.049 267 E HA -0.176 4.176 4.350 0.004 0.000 0.198 267 E C 2.091 178.632 176.600 -0.100 0.000 1.007 267 E CA 3.303 59.375 56.400 -0.547 0.000 0.809 267 E CB -0.652 28.793 29.700 -0.425 0.000 0.749 267 E HN 0.678 nan 8.360 nan 0.000 0.450 268 T N -2.920 111.628 114.554 -0.011 0.000 2.915 268 T HA -0.062 4.290 4.350 0.004 0.000 0.269 268 T C 1.932 176.725 174.700 0.155 0.000 1.071 268 T CA 1.485 63.640 62.100 0.093 0.000 1.132 268 T CB -0.708 68.233 68.868 0.122 0.000 0.878 268 T HN 0.100 nan 8.240 nan 0.000 0.479 269 T N 1.772 116.432 114.554 0.177 0.000 2.857 269 T HA -0.035 4.318 4.350 0.004 0.000 0.266 269 T C 2.269 177.084 174.700 0.191 0.000 1.048 269 T CA 1.229 63.460 62.100 0.218 0.000 1.139 269 T CB -0.506 68.519 68.868 0.261 0.000 0.874 269 T HN 0.517 nan 8.240 nan 0.000 0.455 270 S N 0.901 116.704 115.700 0.171 0.000 2.368 270 S HA -0.058 4.414 4.470 0.004 0.000 0.225 270 S C 2.402 177.071 174.600 0.116 0.000 1.030 270 S CA 1.715 60.004 58.200 0.148 0.000 0.999 270 S CB -0.877 62.417 63.200 0.158 0.000 0.844 270 S HN 0.572 nan 8.310 nan 0.000 0.459 271 G N 1.643 110.514 108.800 0.118 0.000 2.418 271 G HA2 -0.142 3.820 3.960 0.004 0.000 0.217 271 G HA3 -0.142 3.820 3.960 0.004 0.000 0.217 271 G C 1.391 176.452 174.900 0.268 0.000 1.158 271 G CA 1.090 46.270 45.100 0.134 0.000 0.771 271 G HN 0.516 nan 8.290 nan 0.000 0.545 272 L N 0.580 121.970 121.223 0.277 0.000 1.989 272 L HA 0.029 4.371 4.340 0.004 0.000 0.211 272 L C 2.689 179.723 176.870 0.273 0.000 1.071 272 L CA 1.573 56.596 54.840 0.305 0.000 0.749 272 L CB -0.630 41.577 42.059 0.248 0.000 0.890 272 L HN 0.209 nan 8.230 nan 0.000 0.431 273 L N -1.087 120.260 121.223 0.207 0.000 2.191 273 L HA -0.183 4.159 4.340 0.004 0.000 0.212 273 L C 2.419 179.392 176.870 0.172 0.000 1.103 273 L CA 1.088 56.036 54.840 0.180 0.000 0.769 273 L CB -0.548 41.601 42.059 0.151 0.000 0.908 273 L HN 0.297 nan 8.230 nan 0.000 0.438 274 S N -0.298 115.481 115.700 0.131 0.000 2.335 274 S HA -0.118 4.355 4.470 0.004 0.000 0.216 274 S C 1.750 176.385 174.600 0.059 0.000 1.032 274 S CA 1.137 59.385 58.200 0.079 0.000 1.000 274 S CB -0.398 62.745 63.200 -0.094 0.000 0.928 274 S HN 0.202 nan 8.310 nan 0.000 0.434 275 F N 2.167 122.141 119.950 0.039 0.000 2.154 275 F HA -0.183 4.346 4.527 0.004 0.000 0.301 275 F C 2.539 178.406 175.800 0.112 0.000 1.087 275 F CA 0.775 58.755 58.000 -0.033 0.000 1.274 275 F CB -0.979 38.075 39.000 0.091 0.000 1.009 275 F HN 0.190 nan 8.300 nan 0.000 0.485 276 A N -0.386 122.662 122.820 0.380 0.000 1.877 276 A HA -0.165 4.157 4.320 0.004 0.000 0.216 276 A C 2.143 179.842 177.584 0.192 0.000 1.186 276 A CA 1.613 53.844 52.037 0.325 0.000 0.620 276 A CB -1.103 18.059 19.000 0.270 0.000 0.822 276 A HN 0.322 nan 8.150 nan 0.000 0.443 277 L N -1.553 119.769 121.223 0.165 0.000 2.056 277 L HA -0.114 4.228 4.340 0.004 0.000 0.207 277 L C 2.326 179.267 176.870 0.117 0.000 1.078 277 L CA 2.286 57.190 54.840 0.106 0.000 0.749 277 L CB -0.889 41.226 42.059 0.094 0.000 0.901 277 L HN 0.568 nan 8.230 nan 0.000 0.433 278 Y N -0.779 119.445 120.300 -0.126 0.000 2.081 278 Y HA -0.354 4.199 4.550 0.004 0.000 0.280 278 Y C 2.174 177.865 175.900 -0.348 0.000 1.163 278 Y CA 2.172 59.918 58.100 -0.590 0.000 1.135 278 Y CB -0.603 37.222 38.460 -1.057 0.000 0.970 278 Y HN 0.174 nan 8.280 nan 0.000 0.498 279 F N 0.187 120.017 119.950 -0.201 0.000 2.171 279 F HA -0.207 4.323 4.527 0.004 0.000 0.300 279 F C 2.277 177.722 175.800 -0.591 0.000 1.090 279 F CA 1.359 59.017 58.000 -0.570 0.000 1.293 279 F CB -0.920 37.442 39.000 -1.064 0.000 1.013 279 F HN 0.103 nan 8.300 nan 0.000 0.486 280 L N -0.213 120.897 121.223 -0.188 0.000 2.083 280 L HA -0.184 4.158 4.340 0.004 0.000 0.209 280 L C 2.504 179.362 176.870 -0.019 0.000 1.083 280 L CA 1.344 56.150 54.840 -0.056 0.000 0.752 280 L CB -0.829 41.251 42.059 0.036 0.000 0.899 280 L HN 0.168 nan 8.230 nan 0.000 0.433 281 V N -3.556 116.324 119.914 -0.057 0.000 2.591 281 V HA -0.095 4.027 4.120 0.004 0.000 0.249 281 V C 2.268 178.319 176.094 -0.072 0.000 1.053 281 V CA 1.059 63.352 62.300 -0.012 0.000 1.068 281 V CB -0.527 31.331 31.823 0.059 0.000 0.689 281 V HN 0.237 nan 8.190 nan 0.000 0.462 282 K N 1.463 121.732 120.400 -0.219 0.000 2.439 282 K HA 0.115 4.438 4.320 0.004 0.000 0.197 282 K C 0.380 176.960 176.600 -0.033 0.000 1.041 282 K CA 0.448 56.625 56.287 -0.185 0.000 0.970 282 K CB -0.475 31.818 32.500 -0.346 0.000 0.773 282 K HN 0.630 nan 8.250 nan 0.000 0.479 283 N N 0.584 119.286 118.700 0.004 0.000 2.733 283 N HA 0.139 4.881 4.740 0.004 0.000 0.271 283 N C -2.446 173.147 175.510 0.139 0.000 1.720 283 N CA -1.022 52.089 53.050 0.102 0.000 0.803 283 N CB 1.661 40.246 38.487 0.163 0.000 1.208 283 N HN -0.147 nan 8.380 nan 0.000 0.498 284 P HA -0.133 nan 4.420 nan 0.000 0.222 284 P C 1.192 178.609 177.300 0.196 0.000 1.147 284 P CA 1.208 64.396 63.100 0.147 0.000 0.790 284 P CB 0.344 32.118 31.700 0.125 0.000 0.780 285 H N 0.038 119.174 119.070 0.111 0.000 2.343 285 H HA -0.068 4.491 4.556 0.004 0.000 0.303 285 H C 1.543 176.956 175.328 0.141 0.000 1.068 285 H CA 1.447 57.559 56.048 0.106 0.000 1.359 285 H CB -0.814 29.001 29.762 0.088 0.000 1.402 285 H HN -0.143 nan 8.280 nan 0.000 0.515 286 V N 0.167 120.140 119.914 0.099 0.000 2.490 286 V HA -0.170 3.952 4.120 0.004 0.000 0.250 286 V C 2.601 178.828 176.094 0.223 0.000 1.061 286 V CA 1.441 63.842 62.300 0.168 0.000 1.064 286 V CB -1.286 30.765 31.823 0.380 0.000 0.670 286 V HN 0.348 nan 8.190 nan 0.000 0.461 287 L N 1.154 122.492 121.223 0.191 0.000 1.990 287 L HA -0.238 4.104 4.340 0.004 0.000 0.213 287 L C 2.551 179.510 176.870 0.149 0.000 1.072 287 L CA 2.672 57.623 54.840 0.185 0.000 0.755 287 L CB -1.425 40.737 42.059 0.171 0.000 0.889 287 L HN 0.563 nan 8.230 nan 0.000 0.432 288 Q N -0.328 119.529 119.800 0.095 0.000 2.061 288 Q HA -0.312 4.030 4.340 0.004 0.000 0.204 288 Q C 2.416 178.414 176.000 -0.003 0.000 0.984 288 Q CA 2.398 58.238 55.803 0.061 0.000 0.846 288 Q CB -0.206 28.580 28.738 0.079 0.000 0.902 288 Q HN 0.612 nan 8.270 nan 0.000 0.421 289 K N -0.387 119.942 120.400 -0.118 0.000 2.103 289 K HA -0.174 4.148 4.320 0.004 0.000 0.207 289 K C 1.908 178.464 176.600 -0.073 0.000 1.048 289 K CA 1.338 57.489 56.287 -0.226 0.000 0.930 289 K CB -0.218 31.982 32.500 -0.500 0.000 0.716 289 K HN 0.332 nan 8.250 nan 0.000 0.444 290 A N 0.591 123.510 122.820 0.165 0.000 1.897 290 A HA -0.022 4.300 4.320 0.004 0.000 0.215 290 A C 2.276 179.967 177.584 0.178 0.000 1.181 290 A CA 1.579 53.794 52.037 0.297 0.000 0.620 290 A CB -0.711 18.493 19.000 0.339 0.000 0.821 290 A HN 0.428 nan 8.150 nan 0.000 0.443 291 A N -0.058 122.849 122.820 0.146 0.000 1.933 291 A HA -0.174 4.148 4.320 0.004 0.000 0.218 291 A C 1.910 179.536 177.584 0.070 0.000 1.175 291 A CA 1.650 53.760 52.037 0.121 0.000 0.628 291 A CB -0.488 18.587 19.000 0.125 0.000 0.814 291 A HN 0.642 nan 8.150 nan 0.000 0.444 292 E N -0.727 119.498 120.200 0.042 0.000 2.047 292 E HA -0.209 4.143 4.350 0.004 0.000 0.191 292 E C 2.103 178.713 176.600 0.018 0.000 0.987 292 E CA 1.192 57.600 56.400 0.014 0.000 0.799 292 E CB -0.161 29.529 29.700 -0.017 0.000 0.752 292 E HN 0.802 nan 8.360 nan 0.000 0.449 293 E N 0.736 120.955 120.200 0.031 0.000 2.072 293 E HA -0.201 4.151 4.350 0.004 0.000 0.191 293 E C 2.077 178.712 176.600 0.058 0.000 0.985 293 E CA 0.870 57.299 56.400 0.049 0.000 0.801 293 E CB -0.042 29.713 29.700 0.092 0.000 0.750 293 E HN 0.189 nan 8.360 nan 0.000 0.452 294 A N 1.577 124.443 122.820 0.076 0.000 1.859 294 A HA -0.222 4.100 4.320 0.004 0.000 0.217 294 A C 2.463 180.065 177.584 0.031 0.000 1.198 294 A CA 2.461 54.539 52.037 0.068 0.000 0.629 294 A CB -1.100 17.957 19.000 0.095 0.000 0.830 294 A HN 0.434 nan 8.150 nan 0.000 0.446 295 A N -0.983 121.846 122.820 0.016 0.000 1.902 295 A HA -0.182 4.140 4.320 0.004 0.000 0.217 295 A C 2.305 179.884 177.584 -0.008 0.000 1.181 295 A CA 1.736 53.764 52.037 -0.014 0.000 0.623 295 A CB -0.558 18.431 19.000 -0.018 0.000 0.818 295 A HN 0.498 nan 8.150 nan 0.000 0.443 296 R N -0.389 120.114 120.500 0.004 0.000 2.105 296 R HA -0.101 4.241 4.340 0.004 0.000 0.239 296 R C 1.796 178.102 176.300 0.010 0.000 1.135 296 R CA 1.955 58.058 56.100 0.005 0.000 0.967 296 R CB -0.268 30.037 30.300 0.008 0.000 0.861 296 R HN 0.388 nan 8.270 nan 0.000 0.442 297 V N 0.612 120.537 119.914 0.018 0.000 2.825 297 V HA -0.003 4.119 4.120 0.004 0.000 0.246 297 V C 1.286 177.394 176.094 0.023 0.000 1.068 297 V CA 0.612 62.926 62.300 0.023 0.000 1.088 297 V CB 0.104 31.946 31.823 0.032 0.000 0.733 297 V HN 0.173 nan 8.190 nan 0.000 0.468 298 L N 2.021 123.255 121.223 0.019 0.000 2.536 298 L HA 0.159 4.501 4.340 0.004 0.000 0.242 298 L C 1.228 178.101 176.870 0.006 0.000 1.280 298 L CA -0.107 54.746 54.840 0.022 0.000 1.221 298 L CB 0.458 42.533 42.059 0.027 0.000 1.449 298 L HN 0.270 nan 8.230 nan 0.000 0.405 299 V N -4.060 115.861 119.914 0.011 0.000 3.573 299 V HA 0.129 4.251 4.120 0.004 0.000 0.270 299 V C 0.398 176.499 176.094 0.011 0.000 1.221 299 V CA 0.350 62.652 62.300 0.004 0.000 1.163 299 V CB -0.488 31.339 31.823 0.006 0.000 0.847 299 V HN 0.381 nan 8.190 nan 0.000 0.468 300 D N 0.743 121.158 120.400 0.025 0.000 2.326 300 D HA 0.439 5.082 4.640 0.004 0.000 0.248 300 D C -1.860 174.470 176.300 0.049 0.000 1.001 300 D CA -2.051 51.970 54.000 0.035 0.000 0.961 300 D CB 1.511 42.338 40.800 0.045 0.000 1.183 300 D HN -0.017 nan 8.370 nan 0.000 0.502 301 P HA -0.045 nan 4.420 nan 0.000 0.217 301 P C -0.034 177.318 177.300 0.088 0.000 1.150 301 P CA 0.821 63.964 63.100 0.072 0.000 0.832 301 P CB 0.247 31.975 31.700 0.048 0.000 0.787 302 V N -4.969 114.990 119.914 0.075 0.000 2.540 302 V HA 0.600 4.723 4.120 0.004 0.000 0.302 302 V C -2.929 173.233 176.094 0.114 0.000 1.035 302 V CA -3.251 59.100 62.300 0.085 0.000 0.873 302 V CB 1.390 33.254 31.823 0.068 0.000 0.992 302 V HN -0.237 nan 8.190 nan 0.000 0.428 303 P HA 0.283 nan 4.420 nan 0.000 0.269 303 P C 0.095 177.564 177.300 0.283 0.000 1.209 303 P CA 0.234 63.437 63.100 0.172 0.000 0.776 303 P CB 0.672 32.472 31.700 0.167 0.000 0.876 304 S N 1.778 117.569 115.700 0.152 0.000 2.738 304 S HA 0.225 4.698 4.470 0.004 0.000 0.284 304 S C 0.864 175.318 174.600 -0.244 0.000 1.146 304 S CA -0.334 57.881 58.200 0.026 0.000 0.997 304 S CB 0.168 63.381 63.200 0.022 0.000 1.081 304 S HN 0.448 nan 8.310 nan 0.000 0.553 305 Y N 1.341 121.265 120.300 -0.626 0.000 2.181 305 Y HA -0.051 4.500 4.550 0.002 0.000 0.288 305 Y C 2.227 178.076 175.900 -0.086 0.000 1.146 305 Y CA 1.877 59.693 58.100 -0.472 0.000 1.164 305 Y CB -0.314 37.938 38.460 -0.347 0.000 0.982 305 Y HN 0.693 nan 8.280 nan 0.000 0.515 306 K N -0.223 120.223 120.400 0.076 0.000 2.147 306 K HA -0.220 4.102 4.320 0.004 0.000 0.205 306 K C 2.042 178.645 176.600 0.004 0.000 1.049 306 K CA 1.777 58.099 56.287 0.058 0.000 0.936 306 K CB -0.208 32.334 32.500 0.071 0.000 0.722 306 K HN 0.507 nan 8.250 nan 0.000 0.446 307 Q N 0.374 120.174 119.800 0.001 0.000 2.083 307 Q HA -0.092 4.251 4.340 0.004 0.000 0.198 307 Q C 2.198 178.194 176.000 -0.007 0.000 0.969 307 Q CA 1.119 56.929 55.803 0.011 0.000 0.838 307 Q CB 0.027 28.785 28.738 0.033 0.000 0.900 307 Q HN 0.087 nan 8.270 nan 0.000 0.436 308 V N 1.378 121.269 119.914 -0.038 0.000 2.343 308 V HA -0.242 3.880 4.120 0.004 0.000 0.247 308 V C 2.064 178.109 176.094 -0.083 0.000 1.051 308 V CA 1.484 63.726 62.300 -0.096 0.000 1.036 308 V CB -0.460 31.206 31.823 -0.261 0.000 0.654 308 V HN 0.243 nan 8.190 nan 0.000 0.451 309 K N 0.022 120.367 120.400 -0.092 0.000 2.280 309 K HA -0.175 4.147 4.320 0.004 0.000 0.202 309 K C 2.064 178.662 176.600 -0.003 0.000 1.047 309 K CA 1.298 57.554 56.287 -0.051 0.000 0.942 309 K CB -0.237 32.226 32.500 -0.062 0.000 0.739 309 K HN 0.567 nan 8.250 nan 0.000 0.457 310 Q N -0.075 119.727 119.800 0.003 0.000 2.424 310 Q HA 0.124 4.466 4.340 0.004 0.000 0.204 310 Q C 0.264 176.285 176.000 0.035 0.000 0.933 310 Q CA -0.042 55.776 55.803 0.024 0.000 0.929 310 Q CB 0.281 29.034 28.738 0.025 0.000 1.037 310 Q HN 0.173 nan 8.270 nan 0.000 0.511 311 L N 1.978 123.218 121.223 0.029 0.000 2.388 311 L HA 0.019 4.361 4.340 0.004 0.000 0.252 311 L C 1.440 178.348 176.870 0.062 0.000 1.357 311 L CA 0.045 54.915 54.840 0.050 0.000 1.214 311 L CB -0.143 41.938 42.059 0.037 0.000 1.392 311 L HN 0.121 nan 8.230 nan 0.000 0.432 312 K N 1.257 121.707 120.400 0.083 0.000 2.001 312 K HA -0.230 4.092 4.320 0.004 0.000 0.208 312 K C 1.928 178.597 176.600 0.114 0.000 1.048 312 K CA 1.481 57.820 56.287 0.088 0.000 0.932 312 K CB -0.070 32.487 32.500 0.095 0.000 0.715 312 K HN 0.409 nan 8.250 nan 0.000 0.437 313 Y N 1.114 121.432 120.300 0.030 0.000 2.293 313 Y HA -0.165 4.387 4.550 0.003 0.000 0.291 313 Y C 1.798 177.726 175.900 0.047 0.000 1.137 313 Y CA 1.024 59.145 58.100 0.035 0.000 1.202 313 Y CB -0.008 38.472 38.460 0.034 0.000 0.990 313 Y HN -0.129 nan 8.280 nan 0.000 0.537 314 V N -0.392 119.570 119.914 0.079 0.000 2.343 314 V HA -0.281 3.841 4.120 0.004 0.000 0.247 314 V C 2.620 178.694 176.094 -0.033 0.000 1.051 314 V CA 1.905 64.223 62.300 0.030 0.000 1.036 314 V CB -1.544 30.326 31.823 0.078 0.000 0.654 314 V HN 0.586 nan 8.190 nan 0.000 0.451 315 G N -0.726 108.058 108.800 -0.026 0.000 2.442 315 G HA2 -0.306 3.657 3.960 0.004 0.000 0.219 315 G HA3 -0.306 3.657 3.960 0.004 0.000 0.219 315 G C 1.630 176.448 174.900 -0.138 0.000 1.141 315 G CA 1.210 46.284 45.100 -0.043 0.000 0.763 315 G HN 0.452 nan 8.290 nan 0.000 0.554 316 M N -0.215 119.261 119.600 -0.206 0.000 2.254 316 M HA 0.035 4.518 4.480 0.004 0.000 0.265 316 M C 2.582 178.661 176.300 -0.368 0.000 1.066 316 M CA 0.488 55.597 55.300 -0.318 0.000 1.123 316 M CB 0.070 32.506 32.600 -0.274 0.000 1.388 316 M HN 0.109 nan 8.290 nan 0.000 0.425 317 V N 0.466 120.194 119.914 -0.311 0.000 2.358 317 V HA -0.236 3.886 4.120 0.004 0.000 0.246 317 V C 2.148 178.281 176.094 0.065 0.000 1.047 317 V CA 1.550 63.793 62.300 -0.095 0.000 1.035 317 V CB -0.481 31.350 31.823 0.014 0.000 0.658 317 V HN 0.444 nan 8.190 nan 0.000 0.452 318 L N -0.047 121.187 121.223 0.019 0.000 2.056 318 L HA -0.126 4.216 4.340 0.004 0.000 0.207 318 L C 2.430 179.318 176.870 0.030 0.000 1.078 318 L CA 1.305 56.197 54.840 0.088 0.000 0.749 318 L CB -0.724 41.393 42.059 0.097 0.000 0.901 318 L HN 0.334 nan 8.230 nan 0.000 0.433 319 N N 0.047 118.644 118.700 -0.173 0.000 2.120 319 N HA -0.222 4.520 4.740 0.004 0.000 0.188 319 N C 1.844 177.115 175.510 -0.397 0.000 1.024 319 N CA 1.272 54.093 53.050 -0.382 0.000 0.852 319 N CB -0.143 37.674 38.487 -1.117 0.000 1.003 319 N HN 0.291 nan 8.380 nan 0.000 0.424 320 E N 0.744 120.711 120.200 -0.390 0.000 2.150 320 E HA 0.028 4.380 4.350 0.004 0.000 0.193 320 E C 1.702 178.288 176.600 -0.024 0.000 0.985 320 E CA 1.120 57.406 56.400 -0.191 0.000 0.814 320 E CB -0.264 29.118 29.700 -0.530 0.000 0.752 320 E HN 0.307 nan 8.360 nan 0.000 0.466 321 A N 0.412 123.369 122.820 0.230 0.000 1.930 321 A HA -0.092 4.230 4.320 0.004 0.000 0.217 321 A C 2.222 179.953 177.584 0.245 0.000 1.175 321 A CA 1.226 53.517 52.037 0.424 0.000 0.627 321 A CB -0.619 18.690 19.000 0.515 0.000 0.815 321 A HN 0.353 nan 8.150 nan 0.000 0.443 322 L N -1.196 120.123 121.223 0.159 0.000 2.201 322 L HA -0.120 4.223 4.340 0.004 0.000 0.212 322 L C 2.710 179.638 176.870 0.097 0.000 1.105 322 L CA 1.193 56.086 54.840 0.089 0.000 0.775 322 L CB -0.404 41.662 42.059 0.012 0.000 0.913 322 L HN 0.476 nan 8.230 nan 0.000 0.440 323 R N 0.723 121.296 120.500 0.120 0.000 2.075 323 R HA -0.170 4.172 4.340 0.004 0.000 0.230 323 R C 2.337 178.594 176.300 -0.072 0.000 1.140 323 R CA 1.625 57.656 56.100 -0.116 0.000 0.928 323 R CB -0.291 29.830 30.300 -0.299 0.000 0.834 323 R HN 0.222 nan 8.270 nan 0.000 0.429 324 L N -1.241 119.879 121.223 -0.173 0.000 2.017 324 L HA -0.105 4.237 4.340 0.004 0.000 0.208 324 L C 0.531 176.996 176.870 -0.675 0.000 1.073 324 L CA 1.103 55.724 54.840 -0.366 0.000 0.745 324 L CB -0.145 41.775 42.059 -0.232 0.000 0.894 324 L HN 0.287 nan 8.230 nan 0.000 0.432 325 W N 0.294 121.522 121.300 -0.119 0.000 2.423 325 W HA 0.305 4.967 4.660 0.004 0.000 0.286 325 W C -2.286 174.058 176.519 -0.291 0.000 1.001 325 W CA -1.880 55.227 57.345 -0.396 0.000 1.643 325 W CB 0.544 29.289 29.460 -1.191 0.000 1.593 325 W HN -0.208 nan 8.180 nan 0.000 0.403 326 P HA 0.026 nan 4.420 nan 0.000 0.271 326 P C 1.038 178.371 177.300 0.055 0.000 1.226 326 P CA 0.466 63.570 63.100 0.007 0.000 0.765 326 P CB 1.384 33.057 31.700 -0.045 0.000 0.835 327 T N 0.215 114.813 114.554 0.073 0.000 3.023 327 T HA 0.048 4.401 4.350 0.004 0.000 0.266 327 T C 1.037 175.800 174.700 0.105 0.000 1.093 327 T CA 0.463 62.651 62.100 0.146 0.000 1.129 327 T CB -0.172 68.814 68.868 0.198 0.000 0.899 327 T HN 0.425 nan 8.240 nan 0.000 0.491 328 A N 3.350 126.212 122.820 0.070 0.000 2.736 328 A HA 0.558 4.880 4.320 0.004 0.000 0.335 328 A C -1.350 176.280 177.584 0.076 0.000 1.446 328 A CA -1.650 50.441 52.037 0.089 0.000 1.028 328 A CB 0.598 19.680 19.000 0.137 0.000 1.154 328 A HN 0.274 nan 8.150 nan 0.000 0.507 329 P HA 0.165 nan 4.420 nan 0.000 0.242 329 P C 0.213 177.523 177.300 0.018 0.000 1.197 329 P CA 1.113 64.240 63.100 0.044 0.000 0.765 329 P CB 0.272 32.022 31.700 0.082 0.000 0.936 330 A N -0.053 122.799 122.820 0.054 0.000 2.589 330 A HA 0.661 4.983 4.320 0.004 0.000 0.296 330 A C -1.393 176.257 177.584 0.110 0.000 1.062 330 A CA -0.673 51.366 52.037 0.003 0.000 0.686 330 A CB 0.825 19.813 19.000 -0.020 0.000 1.282 330 A HN 0.073 nan 8.150 nan 0.000 0.404 331 F N -0.188 119.703 119.950 -0.098 0.000 2.599 331 F HA 0.879 5.409 4.527 0.004 0.000 0.311 331 F C -0.219 175.492 175.800 -0.148 0.000 1.076 331 F CA -0.845 57.090 58.000 -0.109 0.000 0.937 331 F CB 1.692 40.623 39.000 -0.116 0.000 1.282 331 F HN 0.514 nan 8.300 nan 0.000 0.460 332 S N 2.349 118.062 115.700 0.021 0.000 2.509 332 S HA 0.869 5.342 4.470 0.004 0.000 0.297 332 S C -1.059 173.549 174.600 0.014 0.000 1.118 332 S CA -0.513 57.635 58.200 -0.085 0.000 1.074 332 S CB 0.905 64.056 63.200 -0.082 0.000 1.038 332 S HN 0.668 nan 8.310 nan 0.000 0.498 333 L N 3.891 125.096 121.223 -0.029 0.000 2.350 333 L HA 0.661 5.003 4.340 0.004 0.000 0.260 333 L C -1.169 175.798 176.870 0.162 0.000 1.015 333 L CA -1.091 53.775 54.840 0.042 0.000 0.821 333 L CB 1.886 43.922 42.059 -0.039 0.000 1.370 333 L HN 0.800 nan 8.230 nan 0.000 0.416 334 Y N 0.112 120.520 120.300 0.180 0.000 2.536 334 Y HA 0.873 5.425 4.550 0.004 0.000 0.347 334 Y C -0.232 175.808 175.900 0.233 0.000 1.000 334 Y CA -1.471 56.742 58.100 0.188 0.000 1.051 334 Y CB 1.452 39.989 38.460 0.128 0.000 1.259 334 Y HN 0.594 nan 8.280 nan 0.000 0.468 335 A N 3.965 126.965 122.820 0.300 0.000 2.451 335 A HA 0.227 4.549 4.320 0.004 0.000 0.266 335 A C 0.760 178.292 177.584 -0.087 0.000 1.119 335 A CA -0.521 51.414 52.037 -0.170 0.000 0.786 335 A CB 0.178 19.125 19.000 -0.088 0.000 1.061 335 A HN 0.997 nan 8.150 nan 0.000 0.503 336 K N 0.927 121.129 120.400 -0.331 0.000 2.057 336 K HA -0.074 4.248 4.320 0.004 0.000 0.207 336 K C 0.390 176.927 176.600 -0.105 0.000 1.049 336 K CA 1.154 57.344 56.287 -0.162 0.000 0.931 336 K CB 0.067 32.420 32.500 -0.244 0.000 0.714 336 K HN 0.766 nan 8.250 nan 0.000 0.440 337 E N 0.244 120.338 120.200 -0.177 0.000 2.440 337 E HA 0.172 4.524 4.350 0.004 0.000 0.263 337 E C -1.164 175.368 176.600 -0.113 0.000 0.938 337 E CA -0.703 55.626 56.400 -0.119 0.000 0.831 337 E CB 0.676 30.308 29.700 -0.115 0.000 1.456 337 E HN -0.074 nan 8.360 nan 0.000 0.427 338 D N 0.859 121.216 120.400 -0.071 0.000 2.458 338 D HA 0.257 4.899 4.640 0.004 0.000 0.243 338 D C -0.236 176.026 176.300 -0.062 0.000 1.146 338 D CA 0.908 54.879 54.000 -0.049 0.000 0.877 338 D CB 0.673 41.456 40.800 -0.029 0.000 1.176 338 D HN 0.146 nan 8.370 nan 0.000 0.461 339 T N 0.612 115.141 114.554 -0.042 0.000 2.792 339 T HA 0.469 4.821 4.350 0.004 0.000 0.303 339 T C -1.463 173.264 174.700 0.045 0.000 1.310 339 T CA -0.604 61.482 62.100 -0.023 0.000 1.007 339 T CB 1.149 69.963 68.868 -0.089 0.000 1.335 339 T HN -0.027 nan 8.240 nan 0.000 0.504 340 V N 3.114 123.066 119.914 0.062 0.000 2.417 340 V HA 0.593 4.715 4.120 0.004 0.000 0.291 340 V C -0.441 175.732 176.094 0.132 0.000 1.024 340 V CA -0.761 61.592 62.300 0.089 0.000 0.861 340 V CB 1.346 33.199 31.823 0.049 0.000 0.985 340 V HN 0.742 nan 8.190 nan 0.000 0.436 341 L N 4.759 126.091 121.223 0.180 0.000 2.275 341 L HA 0.730 5.072 4.340 0.004 0.000 0.288 341 L C 1.110 178.090 176.870 0.184 0.000 1.046 341 L CA 1.199 56.157 54.840 0.197 0.000 0.805 341 L CB 1.015 43.192 42.059 0.197 0.000 1.193 341 L HN 0.932 nan 8.230 nan 0.000 0.426 342 G N 3.362 112.241 108.800 0.131 0.000 2.258 342 G HA2 -0.177 3.785 3.960 0.004 0.000 0.274 342 G HA3 -0.177 3.785 3.960 0.004 0.000 0.274 342 G C 1.059 175.988 174.900 0.048 0.000 1.021 342 G CA 0.745 45.907 45.100 0.104 0.000 0.798 342 G HN 1.931 nan 8.290 nan 0.000 0.507 343 G N -1.226 107.593 108.800 0.031 0.000 2.228 343 G HA2 -0.350 3.612 3.960 0.004 0.000 0.270 343 G HA3 -0.350 3.612 3.960 0.004 0.000 0.270 343 G C 0.813 175.664 174.900 -0.080 0.000 0.976 343 G CA 1.521 46.613 45.100 -0.014 0.000 0.636 343 G HN 0.852 nan 8.290 nan 0.000 0.542 344 E N -1.751 118.353 120.200 -0.160 0.000 2.453 344 E HA 0.250 4.603 4.350 0.004 0.000 0.211 344 E C -0.442 175.831 176.600 -0.546 0.000 0.897 344 E CA 0.012 56.148 56.400 -0.439 0.000 1.063 344 E CB 0.667 29.920 29.700 -0.745 0.000 1.080 344 E HN 0.525 nan 8.360 nan 0.000 0.512 345 Y N 1.583 121.899 120.300 0.028 0.000 2.332 345 Y HA 0.324 4.876 4.550 0.004 0.000 0.326 345 Y C -2.478 173.445 175.900 0.039 0.000 0.978 345 Y CA -3.305 54.813 58.100 0.031 0.000 1.205 345 Y CB 1.241 39.718 38.460 0.028 0.000 1.131 345 Y HN -0.098 nan 8.280 nan 0.000 0.462 346 P HA 0.304 nan 4.420 nan 0.000 0.287 346 P C -0.807 176.559 177.300 0.110 0.000 1.281 346 P CA -0.097 63.066 63.100 0.105 0.000 0.781 346 P CB 1.275 33.012 31.700 0.062 0.000 0.903 347 L N 2.544 123.829 121.223 0.104 0.000 2.334 347 L HA 0.483 4.825 4.340 0.004 0.000 0.273 347 L C 0.782 177.687 176.870 0.058 0.000 1.013 347 L CA -0.849 54.050 54.840 0.098 0.000 0.816 347 L CB 1.895 44.047 42.059 0.155 0.000 1.278 347 L HN 0.260 nan 8.230 nan 0.000 0.431 348 E N 1.384 121.614 120.200 0.049 0.000 2.248 348 E HA 0.189 4.541 4.350 0.004 0.000 0.272 348 E C -0.633 175.979 176.600 0.021 0.000 1.008 348 E CA -0.912 55.503 56.400 0.024 0.000 0.856 348 E CB 1.685 31.396 29.700 0.019 0.000 1.120 348 E HN 0.304 nan 8.360 nan 0.000 0.397 349 K N 0.911 121.309 120.400 -0.003 0.000 2.441 349 K HA -0.142 4.181 4.320 0.004 0.000 0.273 349 K C 0.528 177.138 176.600 0.016 0.000 1.090 349 K CA 1.247 57.531 56.287 -0.004 0.000 1.158 349 K CB -0.396 32.088 32.500 -0.026 0.000 0.847 349 K HN 0.814 nan 8.250 nan 0.000 0.483 350 G N 3.343 112.193 108.800 0.083 0.000 2.141 350 G HA2 -0.206 3.756 3.960 0.004 0.000 0.242 350 G HA3 -0.206 3.756 3.960 0.004 0.000 0.242 350 G C -0.371 174.578 174.900 0.083 0.000 0.982 350 G CA 0.146 45.282 45.100 0.061 0.000 0.662 350 G HN 0.736 nan 8.290 nan 0.000 0.527 351 D N 0.687 121.153 120.400 0.110 0.000 2.382 351 D HA 0.391 5.033 4.640 0.004 0.000 0.245 351 D C 0.567 176.948 176.300 0.135 0.000 1.120 351 D CA 0.164 54.223 54.000 0.098 0.000 0.890 351 D CB 0.936 41.791 40.800 0.091 0.000 1.201 351 D HN 0.482 nan 8.370 nan 0.000 0.433 352 E N 1.743 121.983 120.200 0.067 0.000 2.249 352 E HA 0.346 4.698 4.350 0.004 0.000 0.280 352 E C -0.930 175.626 176.600 -0.073 0.000 1.016 352 E CA -0.549 55.868 56.400 0.029 0.000 0.830 352 E CB 0.689 30.379 29.700 -0.016 0.000 1.081 352 E HN 0.325 nan 8.360 nan 0.000 0.395 353 L N 5.099 126.247 121.223 -0.125 0.000 2.342 353 L HA 0.379 4.722 4.340 0.004 0.000 0.276 353 L C -0.290 176.346 176.870 -0.391 0.000 0.997 353 L CA -0.699 53.972 54.840 -0.280 0.000 0.838 353 L CB 1.502 43.370 42.059 -0.319 0.000 1.224 353 L HN 0.522 nan 8.230 nan 0.000 0.416 354 M N 3.696 122.951 119.600 -0.574 0.000 2.108 354 M HA 0.261 4.744 4.480 0.004 0.000 0.354 354 M C -0.414 175.535 176.300 -0.585 0.000 1.229 354 M CA -0.564 54.344 55.300 -0.654 0.000 1.081 354 M CB 1.793 33.769 32.600 -1.041 0.000 1.606 354 M HN 0.190 nan 8.290 nan 0.000 0.467 355 V N 5.875 125.395 119.914 -0.657 0.000 2.387 355 V HA 0.039 4.161 4.120 0.004 0.000 0.260 355 V C 0.206 176.037 176.094 -0.439 0.000 1.054 355 V CA -0.537 61.367 62.300 -0.661 0.000 0.967 355 V CB 0.614 31.736 31.823 -1.169 0.000 1.036 355 V HN 0.551 nan 8.190 nan 0.000 0.481 356 L N 7.292 128.370 121.223 -0.240 0.000 2.462 356 L HA 0.298 4.640 4.340 0.004 0.000 0.283 356 L C 1.123 177.886 176.870 -0.178 0.000 1.166 356 L CA 0.724 55.496 54.840 -0.113 0.000 0.964 356 L CB -0.122 41.946 42.059 0.016 0.000 1.294 356 L HN 0.554 nan 8.230 nan 0.000 0.449 357 I N 5.008 125.446 120.570 -0.220 0.000 2.163 357 I HA -0.193 3.979 4.170 0.004 0.000 0.243 357 I C -0.502 175.331 176.117 -0.473 0.000 1.085 357 I CA 1.088 62.180 61.300 -0.347 0.000 1.347 357 I CB -1.334 36.494 38.000 -0.286 0.000 1.044 357 I HN 0.500 nan 8.210 nan 0.000 0.408 358 P HA -0.167 nan 4.420 nan 0.000 0.216 358 P C 1.574 178.712 177.300 -0.271 0.000 1.150 358 P CA 1.241 64.136 63.100 -0.341 0.000 0.837 358 P CB -0.053 31.464 31.700 -0.305 0.000 0.786 359 Q N -0.908 118.786 119.800 -0.177 0.000 2.123 359 Q HA -0.096 4.246 4.340 0.004 0.000 0.199 359 Q C 2.125 178.092 176.000 -0.054 0.000 0.966 359 Q CA 0.925 56.671 55.803 -0.095 0.000 0.845 359 Q CB -1.264 27.454 28.738 -0.033 0.000 0.907 359 Q HN 0.243 nan 8.270 nan 0.000 0.439 360 L N 0.444 121.615 121.223 -0.087 0.000 2.079 360 L HA -0.189 4.153 4.340 0.004 0.000 0.210 360 L C 1.695 178.682 176.870 0.195 0.000 1.081 360 L CA 1.937 56.790 54.840 0.021 0.000 0.752 360 L CB -0.583 41.453 42.059 -0.040 0.000 0.896 360 L HN 0.292 nan 8.230 nan 0.000 0.433 361 H N -1.364 117.702 119.070 -0.007 0.000 2.556 361 H HA 0.120 4.678 4.556 0.004 0.000 0.268 361 H C 1.075 176.202 175.328 -0.335 0.000 0.996 361 H CA 0.062 56.015 56.048 -0.158 0.000 1.157 361 H CB 0.228 29.840 29.762 -0.251 0.000 1.355 361 H HN 0.329 nan 8.280 nan 0.000 0.597 362 R N 0.495 120.983 120.500 -0.019 0.000 2.543 362 R HA 0.022 4.364 4.340 0.004 0.000 0.323 362 R C -0.406 175.950 176.300 0.093 0.000 1.002 362 R CA -0.215 55.864 56.100 -0.036 0.000 1.106 362 R CB 0.619 30.866 30.300 -0.088 0.000 1.280 362 R HN 0.085 nan 8.270 nan 0.000 0.549 363 D N 1.497 122.028 120.400 0.217 0.000 2.349 363 D HA -0.006 4.636 4.640 0.004 0.000 0.266 363 D C 0.579 177.016 176.300 0.227 0.000 1.293 363 D CA 0.459 54.582 54.000 0.206 0.000 0.926 363 D CB 0.875 41.800 40.800 0.209 0.000 1.090 363 D HN -0.054 nan 8.370 nan 0.000 0.502 364 K N 1.103 121.581 120.400 0.131 0.000 2.147 364 K HA -0.133 4.190 4.320 0.004 0.000 0.205 364 K C 1.932 178.571 176.600 0.065 0.000 1.049 364 K CA 1.521 57.869 56.287 0.102 0.000 0.936 364 K CB 0.005 32.541 32.500 0.060 0.000 0.722 364 K HN 0.554 nan 8.250 nan 0.000 0.446 365 T N -0.949 113.631 114.554 0.044 0.000 3.051 365 T HA -0.047 4.305 4.350 0.004 0.000 0.269 365 T C 1.526 176.196 174.700 -0.050 0.000 1.127 365 T CA 0.696 62.797 62.100 0.002 0.000 1.107 365 T CB -0.035 68.836 68.868 0.005 0.000 0.898 365 T HN -0.061 nan 8.240 nan 0.000 0.517 366 I N -1.209 119.319 120.570 -0.070 0.000 3.132 366 I HA 0.292 4.464 4.170 0.004 0.000 0.255 366 I C 1.467 177.366 176.117 -0.364 0.000 1.118 366 I CA 0.040 61.166 61.300 -0.290 0.000 1.463 366 I CB -1.136 36.595 38.000 -0.447 0.000 1.356 366 I HN 0.309 nan 8.210 nan 0.000 0.463 367 W N 2.046 123.307 121.300 -0.065 0.000 3.256 367 W HA 0.460 5.122 4.660 0.003 0.000 0.269 367 W C 1.312 177.772 176.519 -0.098 0.000 1.310 367 W CA 0.827 58.108 57.345 -0.107 0.000 1.673 367 W CB -0.251 29.143 29.460 -0.110 0.000 1.115 367 W HN 0.310 nan 8.180 nan 0.000 0.686 368 G N 0.834 109.679 108.800 0.076 0.000 2.760 368 G HA2 -0.283 3.680 3.960 0.004 0.000 0.246 368 G HA3 -0.283 3.680 3.960 0.004 0.000 0.246 368 G C 0.343 175.278 174.900 0.059 0.000 1.359 368 G CA -0.106 45.018 45.100 0.040 0.000 0.861 368 G HN 0.126 nan 8.290 nan 0.000 0.541 369 D N 0.382 120.802 120.400 0.033 0.000 2.162 369 D HA -0.052 4.590 4.640 0.004 0.000 0.203 369 D C 1.692 178.009 176.300 0.027 0.000 0.967 369 D CA 1.421 55.439 54.000 0.030 0.000 0.840 369 D CB -0.114 40.697 40.800 0.019 0.000 0.972 369 D HN 0.628 nan 8.370 nan 0.000 0.482 370 D N 1.515 121.928 120.400 0.022 0.000 2.826 370 D HA -0.073 4.569 4.640 0.004 0.000 0.247 370 D C 1.790 178.088 176.300 -0.004 0.000 1.238 370 D CA -0.023 53.984 54.000 0.012 0.000 0.894 370 D CB -0.418 40.387 40.800 0.009 0.000 1.100 370 D HN 0.110 nan 8.370 nan 0.000 0.453 371 V N -2.118 117.795 119.914 -0.002 0.000 2.594 371 V HA -0.171 3.952 4.120 0.004 0.000 0.253 371 V C 1.640 177.679 176.094 -0.091 0.000 1.069 371 V CA 1.177 63.449 62.300 -0.047 0.000 1.082 371 V CB -0.469 31.339 31.823 -0.026 0.000 0.680 371 V HN 0.068 nan 8.190 nan 0.000 0.469 372 E N 1.400 121.576 120.200 -0.040 0.000 2.502 372 E HA 0.067 4.419 4.350 0.004 0.000 0.194 372 E C 0.817 177.427 176.600 0.017 0.000 1.062 372 E CA 0.381 56.771 56.400 -0.017 0.000 0.867 372 E CB 0.100 29.815 29.700 0.025 0.000 0.888 372 E HN 1.013 nan 8.360 nan 0.000 0.510 373 E N -0.266 119.932 120.200 -0.004 0.000 2.250 373 E HA 0.262 4.614 4.350 0.004 0.000 0.269 373 E C -0.852 175.740 176.600 -0.014 0.000 1.018 373 E CA -0.805 55.616 56.400 0.035 0.000 0.873 373 E CB 0.982 30.708 29.700 0.043 0.000 1.134 373 E HN -0.147 nan 8.360 nan 0.000 0.403 374 F N 2.290 122.164 119.950 -0.127 0.000 2.375 374 F HA 0.339 4.868 4.527 0.004 0.000 0.362 374 F C -0.229 175.516 175.800 -0.091 0.000 1.129 374 F CA -0.548 57.317 58.000 -0.226 0.000 1.154 374 F CB 0.595 39.417 39.000 -0.296 0.000 1.205 374 F HN 0.488 nan 8.300 nan 0.000 0.513 375 R N 7.907 128.097 120.500 -0.516 0.000 2.721 375 R HA 0.327 4.669 4.340 0.004 0.000 0.272 375 R C -2.390 173.699 176.300 -0.352 0.000 1.721 375 R CA -1.561 54.362 56.100 -0.295 0.000 1.325 375 R CB 0.955 31.176 30.300 -0.132 0.000 1.271 375 R HN 0.295 nan 8.270 nan 0.000 0.556 376 P HA -0.152 nan 4.420 nan 0.000 0.220 376 P C 0.136 177.425 177.300 -0.019 0.000 1.144 376 P CA 1.090 64.022 63.100 -0.280 0.000 0.800 376 P CB 0.385 31.815 31.700 -0.450 0.000 0.772 377 E N -0.976 119.236 120.200 0.021 0.000 2.418 377 E HA -0.083 4.269 4.350 0.004 0.000 0.197 377 E C 1.835 178.426 176.600 -0.015 0.000 1.026 377 E CA 0.428 56.870 56.400 0.069 0.000 0.862 377 E CB -0.530 29.223 29.700 0.087 0.000 0.799 377 E HN 0.251 nan 8.360 nan 0.000 0.518 378 R N -0.433 119.995 120.500 -0.120 0.000 2.139 378 R HA -0.123 4.219 4.340 0.004 0.000 0.243 378 R C 0.781 176.852 176.300 -0.381 0.000 1.145 378 R CA 1.088 57.013 56.100 -0.292 0.000 0.976 378 R CB -0.258 29.745 30.300 -0.495 0.000 0.866 378 R HN 0.220 nan 8.270 nan 0.000 0.449 379 F N 0.733 120.630 119.950 -0.088 0.000 2.645 379 F HA 0.144 4.673 4.527 0.003 0.000 0.300 379 F C 1.683 177.450 175.800 -0.055 0.000 1.115 379 F CA -0.065 57.876 58.000 -0.098 0.000 1.355 379 F CB 0.166 39.067 39.000 -0.165 0.000 1.026 379 F HN -0.083 nan 8.300 nan 0.000 0.536 380 E N 0.439 120.685 120.200 0.077 0.000 2.106 380 E HA -0.169 4.183 4.350 0.004 0.000 0.192 380 E C 0.417 177.038 176.600 0.035 0.000 0.984 380 E CA 0.929 57.367 56.400 0.064 0.000 0.806 380 E CB -0.060 29.669 29.700 0.047 0.000 0.750 380 E HN 0.217 nan 8.360 nan 0.000 0.458 381 N N 0.190 118.889 118.700 -0.002 0.000 2.762 381 N HA 0.089 4.831 4.740 0.004 0.000 0.252 381 N C -2.071 173.415 175.510 -0.040 0.000 1.269 381 N CA -1.608 51.432 53.050 -0.016 0.000 0.799 381 N CB 1.113 39.581 38.487 -0.031 0.000 1.173 381 N HN -0.202 nan 8.380 nan 0.000 0.516 382 P HA -0.129 nan 4.420 nan 0.000 0.222 382 P C 1.124 178.403 177.300 -0.034 0.000 1.147 382 P CA 0.835 63.932 63.100 -0.004 0.000 0.790 382 P CB 0.229 31.974 31.700 0.075 0.000 0.780 383 S N 0.280 115.964 115.700 -0.026 0.000 2.419 383 S HA -0.096 4.376 4.470 0.004 0.000 0.233 383 S C 2.163 176.724 174.600 -0.066 0.000 1.016 383 S CA 1.059 59.239 58.200 -0.034 0.000 0.974 383 S CB -1.194 61.993 63.200 -0.020 0.000 0.786 383 S HN 0.156 nan 8.310 nan 0.000 0.492 384 A N 1.614 124.381 122.820 -0.088 0.000 1.969 384 A HA 0.271 4.594 4.320 0.004 0.000 0.218 384 A C 1.111 178.591 177.584 -0.174 0.000 1.169 384 A CA 0.493 52.458 52.037 -0.119 0.000 0.635 384 A CB -0.765 18.160 19.000 -0.125 0.000 0.810 384 A HN 0.641 nan 8.150 nan 0.000 0.445 385 I N 1.655 122.099 120.570 -0.210 0.000 2.587 385 I HA 0.110 4.282 4.170 0.004 0.000 0.284 385 I C -2.143 173.853 176.117 -0.202 0.000 1.134 385 I CA -1.646 59.474 61.300 -0.301 0.000 1.410 385 I CB 0.517 38.315 38.000 -0.337 0.000 1.392 385 I HN 0.095 nan 8.210 nan 0.000 0.545 386 P HA 0.019 nan 4.420 nan 0.000 0.269 386 P C -0.587 176.645 177.300 -0.114 0.000 1.215 386 P CA -0.460 62.553 63.100 -0.144 0.000 0.780 386 P CB 0.435 32.052 31.700 -0.139 0.000 0.898 387 Q N 1.363 121.079 119.800 -0.140 0.000 2.315 387 Q HA -0.068 4.274 4.340 0.004 0.000 0.289 387 Q C -0.255 175.616 176.000 -0.215 0.000 1.044 387 Q CA 0.287 55.933 55.803 -0.263 0.000 0.920 387 Q CB -0.361 28.128 28.738 -0.416 0.000 1.214 387 Q HN 0.529 nan 8.270 nan 0.000 0.392 388 H N 0.639 119.770 119.070 0.101 0.000 2.756 388 H HA -0.256 4.302 4.556 0.004 0.000 0.315 388 H C 0.048 175.471 175.328 0.159 0.000 1.210 388 H CA 0.149 56.276 56.048 0.131 0.000 1.150 388 H CB -1.520 28.299 29.762 0.096 0.000 1.463 388 H HN 0.630 nan 8.280 nan 0.000 0.427 389 A N -0.060 122.928 122.820 0.281 0.000 2.055 389 A HA 0.279 4.601 4.320 0.004 0.000 0.205 389 A C 0.302 178.285 177.584 0.664 0.000 1.235 389 A CA 0.240 52.483 52.037 0.344 0.000 0.822 389 A CB 0.615 19.661 19.000 0.076 0.000 0.903 389 A HN 0.258 nan 8.150 nan 0.000 0.473 390 F N 1.244 121.445 119.950 0.418 0.000 2.403 390 F HA 0.551 5.080 4.527 0.004 0.000 0.355 390 F C -0.102 175.937 175.800 0.397 0.000 1.119 390 F CA -1.016 57.243 58.000 0.432 0.000 1.007 390 F CB 1.320 40.558 39.000 0.397 0.000 1.194 390 F HN -0.180 nan 8.300 nan 0.000 0.443 391 K N 7.444 127.964 120.400 0.200 0.000 3.278 391 K HA 0.233 4.555 4.320 0.004 0.000 0.200 391 K C -2.345 174.207 176.600 -0.080 0.000 1.107 391 K CA -0.930 55.409 56.287 0.086 0.000 0.923 391 K CB 0.920 33.574 32.500 0.256 0.000 0.787 391 K HN 0.336 nan 8.250 nan 0.000 0.481 392 P HA 0.079 nan 4.420 nan 0.000 0.245 392 P C 0.213 177.161 177.300 -0.586 0.000 1.206 392 P CA 0.254 63.074 63.100 -0.467 0.000 0.781 392 P CB 0.053 31.337 31.700 -0.693 0.000 0.994 393 F N 0.309 120.180 119.950 -0.131 0.000 2.855 393 F HA 0.485 5.014 4.527 0.004 0.000 0.317 393 F C 1.661 177.328 175.800 -0.221 0.000 1.169 393 F CA -0.031 57.899 58.000 -0.118 0.000 1.299 393 F CB -0.163 38.799 39.000 -0.064 0.000 0.962 393 F HN 0.009 nan 8.300 nan 0.000 0.506 394 G N 1.577 110.224 108.800 -0.255 0.000 2.601 394 G HA2 -0.313 3.650 3.960 0.004 0.000 0.252 394 G HA3 -0.313 3.650 3.960 0.004 0.000 0.252 394 G C -0.715 173.855 174.900 -0.551 0.000 1.294 394 G CA -0.233 44.424 45.100 -0.739 0.000 0.912 394 G HN 0.509 nan 8.290 nan 0.000 0.574 395 N N -0.233 118.101 118.700 -0.610 0.000 2.229 395 N HA 0.669 5.411 4.740 0.004 0.000 0.298 395 N C 0.788 176.197 175.510 -0.168 0.000 1.114 395 N CA 1.643 54.520 53.050 -0.289 0.000 0.776 395 N CB 1.497 39.841 38.487 -0.239 0.000 1.501 395 N HN 2.346 nan 8.380 nan 0.000 0.474 396 G N 1.852 110.618 108.800 -0.057 0.000 2.582 396 G HA2 -0.390 3.572 3.960 0.004 0.000 0.288 396 G HA3 -0.390 3.572 3.960 0.004 0.000 0.288 396 G C 0.629 175.529 174.900 0.001 0.000 1.247 396 G CA 0.874 45.964 45.100 -0.017 0.000 0.972 396 G HN 0.844 nan 8.290 nan 0.000 0.557 397 Q N -0.241 119.562 119.800 0.005 0.000 2.369 397 Q HA 0.110 4.453 4.340 0.004 0.000 0.206 397 Q C 1.836 177.906 176.000 0.116 0.000 0.963 397 Q CA 1.222 57.075 55.803 0.082 0.000 0.894 397 Q CB 0.094 28.892 28.738 0.100 0.000 0.965 397 Q HN 0.432 nan 8.270 nan 0.000 0.475 398 R N 0.785 121.242 120.500 -0.073 0.000 2.426 398 R HA 0.393 4.735 4.340 0.004 0.000 0.263 398 R C 0.108 176.312 176.300 -0.160 0.000 0.961 398 R CA 0.355 56.372 56.100 -0.138 0.000 1.086 398 R CB -0.021 30.086 30.300 -0.322 0.000 1.186 398 R HN 0.315 nan 8.270 nan 0.000 0.537 399 A N 0.424 123.188 122.820 -0.093 0.000 2.346 399 A HA 0.088 4.410 4.320 0.004 0.000 0.252 399 A C 0.238 177.775 177.584 -0.077 0.000 1.089 399 A CA -0.421 51.547 52.037 -0.115 0.000 0.797 399 A CB 0.384 19.354 19.000 -0.050 0.000 1.047 399 A HN 0.437 nan 8.150 nan 0.000 0.494 400 C N 2.006 121.266 119.300 -0.066 0.000 2.601 400 C HA 0.074 4.537 4.460 0.004 0.000 0.405 400 C C 1.824 176.726 174.990 -0.146 0.000 1.441 400 C CA 0.259 59.234 59.018 -0.072 0.000 1.555 400 C CB -2.078 25.711 27.740 0.081 0.000 2.450 400 C HN 0.762 nan 8.230 nan 0.000 0.614 401 I N 4.496 124.943 120.570 -0.206 0.000 2.493 401 I HA 0.037 4.209 4.170 0.004 0.000 0.254 401 I C 1.967 177.681 176.117 -0.672 0.000 1.160 401 I CA 1.766 62.843 61.300 -0.372 0.000 1.445 401 I CB -0.029 37.748 38.000 -0.371 0.000 1.086 401 I HN 0.888 nan 8.210 nan 0.000 0.433 402 G N -0.108 108.383 108.800 -0.516 0.000 3.434 402 G HA2 -0.038 3.924 3.960 0.004 0.000 0.258 402 G HA3 -0.038 3.924 3.960 0.004 0.000 0.258 402 G C 1.153 176.006 174.900 -0.078 0.000 1.128 402 G CA -0.008 44.877 45.100 -0.358 0.000 0.792 402 G HN 0.467 nan 8.290 nan 0.000 0.539 403 Q N 0.494 120.130 119.800 -0.274 0.000 2.061 403 Q HA -0.222 4.120 4.340 0.004 0.000 0.204 403 Q C 2.206 178.031 176.000 -0.293 0.000 0.984 403 Q CA 1.793 57.221 55.803 -0.625 0.000 0.846 403 Q CB -0.046 28.120 28.738 -0.952 0.000 0.902 403 Q HN 0.456 nan 8.270 nan 0.000 0.421 404 Q N -0.547 119.214 119.800 -0.066 0.000 2.230 404 Q HA -0.123 4.220 4.340 0.004 0.000 0.202 404 Q C 1.860 177.989 176.000 0.215 0.000 0.963 404 Q CA 0.862 56.711 55.803 0.075 0.000 0.866 404 Q CB -0.469 28.340 28.738 0.119 0.000 0.931 404 Q HN 0.419 nan 8.270 nan 0.000 0.452 405 F N 2.143 122.185 119.950 0.155 0.000 2.051 405 F HA -0.150 4.380 4.527 0.004 0.000 0.296 405 F C 2.401 178.318 175.800 0.194 0.000 1.122 405 F CA 1.496 59.630 58.000 0.223 0.000 1.201 405 F CB -0.386 38.781 39.000 0.278 0.000 0.978 405 F HN 0.092 nan 8.300 nan 0.000 0.472 406 A N 0.855 123.915 122.820 0.401 0.000 1.869 406 A HA -0.231 4.092 4.320 0.004 0.000 0.218 406 A C 2.285 179.993 177.584 0.208 0.000 1.203 406 A CA 2.268 54.494 52.037 0.316 0.000 0.638 406 A CB -1.407 17.809 19.000 0.359 0.000 0.831 406 A HN 0.510 nan 8.150 nan 0.000 0.450 407 L N -2.004 119.329 121.223 0.183 0.000 2.012 407 L HA -0.233 4.110 4.340 0.004 0.000 0.210 407 L C 2.694 179.631 176.870 0.112 0.000 1.073 407 L CA 1.976 56.910 54.840 0.158 0.000 0.748 407 L CB -0.765 41.375 42.059 0.135 0.000 0.891 407 L HN 0.626 nan 8.230 nan 0.000 0.431 408 H N -0.089 118.988 119.070 0.012 0.000 2.321 408 H HA -0.205 4.353 4.556 0.003 0.000 0.300 408 H C 2.278 177.576 175.328 -0.049 0.000 1.087 408 H CA 2.045 58.076 56.048 -0.028 0.000 1.319 408 H CB 0.159 29.906 29.762 -0.026 0.000 1.379 408 H HN 0.286 nan 8.280 nan 0.000 0.501 409 E N -0.239 119.928 120.200 -0.055 0.000 2.051 409 E HA -0.187 4.165 4.350 0.004 0.000 0.192 409 E C 2.278 178.855 176.600 -0.039 0.000 0.991 409 E CA 0.944 57.282 56.400 -0.105 0.000 0.799 409 E CB -0.239 29.381 29.700 -0.134 0.000 0.748 409 E HN 0.561 nan 8.360 nan 0.000 0.449 410 A N 0.252 123.091 122.820 0.032 0.000 1.972 410 A HA -0.148 4.174 4.320 0.004 0.000 0.219 410 A C 2.330 179.937 177.584 0.038 0.000 1.169 410 A CA 1.963 54.041 52.037 0.069 0.000 0.635 410 A CB -0.749 18.330 19.000 0.131 0.000 0.810 410 A HN 0.336 nan 8.150 nan 0.000 0.446 411 T N 0.155 114.702 114.554 -0.011 0.000 2.732 411 T HA -0.093 4.259 4.350 0.004 0.000 0.261 411 T C 1.886 176.553 174.700 -0.057 0.000 1.040 411 T CA 1.377 63.459 62.100 -0.030 0.000 1.145 411 T CB -0.482 68.348 68.868 -0.063 0.000 0.866 411 T HN 0.423 nan 8.240 nan 0.000 0.427 412 L N 1.774 122.907 121.223 -0.151 0.000 1.971 412 L HA -0.114 4.229 4.340 0.004 0.000 0.215 412 L C 2.389 179.242 176.870 -0.028 0.000 1.072 412 L CA 1.821 56.590 54.840 -0.118 0.000 0.758 412 L CB -1.062 40.876 42.059 -0.202 0.000 0.889 412 L HN 0.081 nan 8.230 nan 0.000 0.433 413 V N -0.427 119.473 119.914 -0.022 0.000 2.261 413 V HA -0.278 3.845 4.120 0.004 0.000 0.246 413 V C 2.583 178.724 176.094 0.079 0.000 1.047 413 V CA 1.942 64.252 62.300 0.016 0.000 1.015 413 V CB -0.821 31.007 31.823 0.009 0.000 0.642 413 V HN 0.573 nan 8.190 nan 0.000 0.446 414 L N 1.280 122.556 121.223 0.089 0.000 2.046 414 L HA -0.043 4.299 4.340 0.004 0.000 0.208 414 L C 2.372 179.337 176.870 0.160 0.000 1.077 414 L CA 2.390 57.309 54.840 0.132 0.000 0.747 414 L CB -1.380 40.751 42.059 0.120 0.000 0.896 414 L HN 0.296 nan 8.230 nan 0.000 0.432 415 G N -0.856 108.015 108.800 0.118 0.000 2.440 415 G HA2 -0.324 3.638 3.960 0.004 0.000 0.218 415 G HA3 -0.324 3.638 3.960 0.004 0.000 0.218 415 G C 1.594 176.590 174.900 0.159 0.000 1.154 415 G CA 1.201 46.374 45.100 0.122 0.000 0.767 415 G HN 0.413 nan 8.290 nan 0.000 0.552 416 M N -0.533 119.169 119.600 0.170 0.000 2.200 416 M HA 0.148 4.630 4.480 0.004 0.000 0.265 416 M C 2.715 179.245 176.300 0.383 0.000 1.066 416 M CA 0.964 56.413 55.300 0.248 0.000 1.127 416 M CB -0.171 32.532 32.600 0.172 0.000 1.379 416 M HN 0.211 nan 8.290 nan 0.000 0.420 417 M N -0.011 119.829 119.600 0.400 0.000 2.149 417 M HA -0.233 4.249 4.480 0.004 0.000 0.261 417 M C 1.871 178.629 176.300 0.764 0.000 1.064 417 M CA 1.612 57.325 55.300 0.689 0.000 1.102 417 M CB -0.294 32.660 32.600 0.589 0.000 1.369 417 M HN 0.268 nan 8.290 nan 0.000 0.408 418 L N -0.704 120.816 121.223 0.495 0.000 2.240 418 L HA -0.125 4.218 4.340 0.004 0.000 0.211 418 L C 2.444 179.449 176.870 0.226 0.000 1.106 418 L CA 0.775 55.864 54.840 0.415 0.000 0.793 418 L CB -0.541 41.698 42.059 0.300 0.000 0.927 418 L HN 0.298 nan 8.230 nan 0.000 0.446 419 K N -0.418 120.063 120.400 0.135 0.000 2.031 419 K HA -0.148 4.174 4.320 0.004 0.000 0.205 419 K C 2.003 178.461 176.600 -0.237 0.000 1.049 419 K CA 1.170 57.409 56.287 -0.080 0.000 0.939 419 K CB 0.003 32.397 32.500 -0.177 0.000 0.717 419 K HN 0.365 nan 8.250 nan 0.000 0.438 420 H N -1.431 117.574 119.070 -0.109 0.000 2.544 420 H HA 0.100 4.658 4.556 0.004 0.000 0.269 420 H C -0.229 174.619 175.328 -0.799 0.000 0.970 420 H CA 0.542 56.298 56.048 -0.487 0.000 1.219 420 H CB 0.341 29.703 29.762 -0.667 0.000 1.421 420 H HN 0.038 nan 8.280 nan 0.000 0.555 421 F N 0.585 120.540 119.950 0.007 0.000 2.588 421 F HA 0.272 4.801 4.527 0.004 0.000 0.310 421 F C -0.085 175.453 175.800 -0.437 0.000 1.082 421 F CA -1.177 56.638 58.000 -0.308 0.000 0.929 421 F CB 1.793 40.397 39.000 -0.660 0.000 1.254 421 F HN -0.221 nan 8.300 nan 0.000 0.455 422 D N 1.961 122.231 120.400 -0.217 0.000 2.177 422 D HA 0.381 5.023 4.640 0.004 0.000 0.247 422 D C -0.896 175.184 176.300 -0.365 0.000 1.063 422 D CA 0.058 53.953 54.000 -0.175 0.000 0.867 422 D CB 1.616 42.390 40.800 -0.043 0.000 1.168 422 D HN 0.142 nan 8.370 nan 0.000 0.445 423 F N 0.664 120.668 119.950 0.090 0.000 2.470 423 F HA 0.342 4.871 4.527 0.003 0.000 0.329 423 F C 0.760 176.581 175.800 0.034 0.000 1.072 423 F CA -0.783 57.235 58.000 0.029 0.000 0.989 423 F CB 1.762 40.777 39.000 0.025 0.000 1.193 423 F HN 0.123 nan 8.300 nan 0.000 0.481 424 E N 1.103 121.428 120.200 0.209 0.000 2.278 424 E HA 0.116 4.469 4.350 0.004 0.000 0.272 424 E C -1.738 174.982 176.600 0.199 0.000 0.890 424 E CA -0.627 55.867 56.400 0.158 0.000 0.770 424 E CB 1.498 31.256 29.700 0.097 0.000 1.212 424 E HN 0.550 nan 8.360 nan 0.000 0.415 425 D N 3.251 123.750 120.400 0.166 0.000 2.713 425 D HA 0.033 4.675 4.640 0.004 0.000 0.229 425 D C 1.071 177.425 176.300 0.090 0.000 1.136 425 D CA 0.055 54.141 54.000 0.143 0.000 1.010 425 D CB -0.235 40.633 40.800 0.115 0.000 1.084 425 D HN 0.623 nan 8.370 nan 0.000 0.495 426 H N -1.035 118.053 119.070 0.030 0.000 2.421 426 H HA -0.121 4.438 4.556 0.004 0.000 0.298 426 H C 1.564 176.898 175.328 0.010 0.000 1.087 426 H CA 1.740 57.793 56.048 0.008 0.000 1.330 426 H CB -0.219 29.531 29.762 -0.020 0.000 1.388 426 H HN 0.199 nan 8.280 nan 0.000 0.526 427 T N -2.498 111.749 114.554 -0.513 0.000 3.081 427 T HA -0.031 4.321 4.350 0.004 0.000 0.250 427 T C 0.673 175.318 174.700 -0.091 0.000 1.100 427 T CA 0.168 62.095 62.100 -0.289 0.000 1.038 427 T CB -0.544 68.116 68.868 -0.346 0.000 0.962 427 T HN 0.600 nan 8.240 nan 0.000 0.516 428 N N 0.925 119.602 118.700 -0.038 0.000 2.641 428 N HA -0.248 4.494 4.740 0.004 0.000 0.267 428 N C -0.603 174.937 175.510 0.051 0.000 1.087 428 N CA 0.135 53.195 53.050 0.017 0.000 0.731 428 N CB -2.313 36.174 38.487 -0.000 0.000 0.886 428 N HN 0.725 nan 8.380 nan 0.000 0.547 429 Y N 1.295 121.592 120.300 -0.004 0.000 2.620 429 Y HA 0.182 4.734 4.550 0.004 0.000 0.330 429 Y C 0.648 176.578 175.900 0.049 0.000 1.186 429 Y CA 0.036 58.162 58.100 0.043 0.000 1.467 429 Y CB 0.535 39.112 38.460 0.194 0.000 1.262 429 Y HN 0.372 nan 8.280 nan 0.000 0.550 430 E N 6.698 126.498 120.200 -0.667 0.000 2.146 430 E HA 0.184 4.537 4.350 0.004 0.000 0.282 430 E C -1.247 174.667 176.600 -1.144 0.000 0.989 430 E CA -1.102 54.913 56.400 -0.640 0.000 0.799 430 E CB 0.786 30.295 29.700 -0.319 0.000 1.088 430 E HN 0.756 nan 8.360 nan 0.000 0.397 431 L N 5.444 126.196 121.223 -0.785 0.000 2.654 431 L HA 0.013 4.356 4.340 0.004 0.000 0.271 431 L C -0.443 176.173 176.870 -0.424 0.000 1.169 431 L CA 0.886 55.316 54.840 -0.683 0.000 0.947 431 L CB 0.200 41.935 42.059 -0.541 0.000 1.232 431 L HN 0.416 nan 8.230 nan 0.000 0.486 432 D N 5.630 125.860 120.400 -0.282 0.000 2.308 432 D HA 0.328 4.970 4.640 0.004 0.000 0.242 432 D C -0.707 175.487 176.300 -0.176 0.000 1.059 432 D CA -0.270 53.631 54.000 -0.165 0.000 0.830 432 D CB 1.067 41.826 40.800 -0.068 0.000 1.161 432 D HN 0.432 nan 8.370 nan 0.000 0.494 433 I N 3.603 124.041 120.570 -0.220 0.000 2.328 433 I HA 0.198 4.370 4.170 0.004 0.000 0.287 433 I C 0.655 176.682 176.117 -0.150 0.000 1.012 433 I CA -0.734 60.419 61.300 -0.245 0.000 1.195 433 I CB 1.307 39.074 38.000 -0.389 0.000 1.350 433 I HN 0.079 nan 8.210 nan 0.000 0.464 434 K N 6.269 126.595 120.400 -0.123 0.000 2.270 434 K HA 0.267 4.590 4.320 0.004 0.000 0.276 434 K C -0.448 176.119 176.600 -0.056 0.000 1.023 434 K CA -0.250 55.990 56.287 -0.078 0.000 0.955 434 K CB 0.782 33.239 32.500 -0.071 0.000 0.975 434 K HN 0.520 nan 8.250 nan 0.000 0.471 435 E N 2.554 122.730 120.200 -0.039 0.000 2.145 435 E HA 0.106 4.459 4.350 0.004 0.000 0.262 435 E C -0.906 175.682 176.600 -0.020 0.000 0.883 435 E CA -0.454 55.934 56.400 -0.020 0.000 0.748 435 E CB 1.657 31.347 29.700 -0.016 0.000 1.140 435 E HN 0.657 nan 8.360 nan 0.000 0.417 436 T N 1.002 115.547 114.554 -0.015 0.000 3.516 436 T HA 0.304 4.657 4.350 0.004 0.000 0.245 436 T C 1.025 175.713 174.700 -0.019 0.000 1.077 436 T CA -0.380 61.708 62.100 -0.020 0.000 1.222 436 T CB -0.512 68.341 68.868 -0.025 0.000 1.045 436 T HN 0.590 nan 8.240 nan 0.000 0.585 437 L N -0.877 120.339 121.223 -0.012 0.000 3.832 437 L HA -0.287 4.055 4.340 0.004 0.000 0.359 437 L C 1.475 178.349 176.870 0.006 0.000 2.750 437 L CA 2.050 56.883 54.840 -0.010 0.000 2.342 437 L CB -2.855 39.182 42.059 -0.037 0.000 2.206 437 L HN 0.752 nan 8.230 nan 0.000 0.725 438 T N 0.338 114.891 114.554 -0.002 0.000 2.726 438 T HA 0.588 4.940 4.350 0.004 0.000 0.294 438 T C -0.159 174.573 174.700 0.055 0.000 1.013 438 T CA -0.641 61.475 62.100 0.028 0.000 0.996 438 T CB 1.342 70.214 68.868 0.007 0.000 1.016 438 T HN 0.248 nan 8.240 nan 0.000 0.529 439 L N 0.567 121.858 121.223 0.113 0.000 2.365 439 L HA 0.744 5.086 4.340 0.004 0.000 0.273 439 L C -0.148 176.855 176.870 0.222 0.000 1.000 439 L CA -0.965 53.975 54.840 0.167 0.000 0.819 439 L CB 2.069 44.274 42.059 0.243 0.000 1.284 439 L HN 0.770 nan 8.230 nan 0.000 0.418 440 K N 3.127 123.546 120.400 0.032 0.000 2.569 440 K HA 0.443 4.766 4.320 0.004 0.000 0.259 440 K C -2.851 173.499 176.600 -0.416 0.000 0.932 440 K CA -1.395 54.750 56.287 -0.237 0.000 0.833 440 K CB 2.967 35.396 32.500 -0.118 0.000 1.340 440 K HN 0.122 nan 8.250 nan 0.000 0.429 441 P HA 0.062 nan 4.420 nan 0.000 0.271 441 P C -1.311 175.850 177.300 -0.231 0.000 1.216 441 P CA -0.194 62.600 63.100 -0.510 0.000 0.776 441 P CB 0.794 32.102 31.700 -0.654 0.000 0.881 442 E N 1.555 121.693 120.200 -0.104 0.000 2.231 442 E HA 0.421 4.773 4.350 0.004 0.000 0.277 442 E C 0.841 177.459 176.600 0.030 0.000 0.999 442 E CA -0.425 55.951 56.400 -0.041 0.000 0.827 442 E CB 0.150 29.833 29.700 -0.028 0.000 1.101 442 E HN 0.690 nan 8.360 nan 0.000 0.393 443 G N 3.780 112.571 108.800 -0.015 0.000 2.166 443 G HA2 -0.316 3.647 3.960 0.004 0.000 0.260 443 G HA3 -0.316 3.647 3.960 0.004 0.000 0.260 443 G C -0.102 174.712 174.900 -0.143 0.000 0.986 443 G CA 0.394 45.493 45.100 -0.003 0.000 0.683 443 G HN 0.505 nan 8.290 nan 0.000 0.527 444 F N 2.341 121.914 119.950 -0.628 0.000 2.494 444 F HA 0.508 5.037 4.527 0.003 0.000 0.369 444 F C 0.563 176.055 175.800 -0.513 0.000 1.098 444 F CA -1.000 56.305 58.000 -1.158 0.000 1.154 444 F CB 0.449 38.780 39.000 -1.115 0.000 1.103 444 F HN 0.547 nan 8.300 nan 0.000 0.549 445 V N 6.122 125.718 119.914 -0.530 0.000 2.864 445 V HA 0.933 5.056 4.120 0.004 0.000 0.314 445 V C -0.664 175.218 176.094 -0.352 0.000 1.073 445 V CA -0.434 61.637 62.300 -0.382 0.000 0.956 445 V CB 1.095 32.907 31.823 -0.017 0.000 1.023 445 V HN 0.874 nan 8.190 nan 0.000 0.435 446 V N 0.029 119.814 119.914 -0.214 0.000 3.182 446 V HA 0.744 4.866 4.120 0.004 0.000 0.308 446 V C -0.809 175.270 176.094 -0.025 0.000 1.240 446 V CA -1.050 61.242 62.300 -0.013 0.000 1.063 446 V CB 2.104 33.819 31.823 -0.179 0.000 1.076 446 V HN 1.023 nan 8.190 nan 0.000 0.446 447 K N 0.512 120.890 120.400 -0.037 0.000 2.316 447 K HA 0.874 5.197 4.320 0.004 0.000 0.251 447 K C -0.956 175.546 176.600 -0.163 0.000 0.934 447 K CA -0.455 55.704 56.287 -0.215 0.000 0.802 447 K CB 2.263 34.583 32.500 -0.301 0.000 1.171 447 K HN 1.210 nan 8.250 nan 0.000 0.426 448 A N 2.969 125.619 122.820 -0.283 0.000 2.353 448 A HA 0.363 4.685 4.320 0.004 0.000 0.299 448 A C -1.009 176.478 177.584 -0.161 0.000 1.089 448 A CA -0.894 50.932 52.037 -0.352 0.000 0.736 448 A CB 0.587 19.152 19.000 -0.724 0.000 1.195 448 A HN 0.755 nan 8.150 nan 0.000 0.447 449 K N 1.450 121.798 120.400 -0.085 0.000 2.156 449 K HA 0.596 4.918 4.320 0.004 0.000 0.271 449 K C -0.001 176.646 176.600 0.079 0.000 0.995 449 K CA -0.293 55.996 56.287 0.003 0.000 0.890 449 K CB 1.554 34.041 32.500 -0.022 0.000 1.073 449 K HN 0.375 nan 8.250 nan 0.000 0.454 450 S N 1.910 117.674 115.700 0.107 0.000 2.549 450 S HA 0.041 4.514 4.470 0.004 0.000 0.283 450 S C 0.521 175.071 174.600 -0.083 0.000 1.320 450 S CA -0.434 57.769 58.200 0.005 0.000 1.058 450 S CB 0.446 63.651 63.200 0.008 0.000 0.882 450 S HN 0.727 nan 8.310 nan 0.000 0.498 451 K N 2.435 122.730 120.400 -0.175 0.000 2.525 451 K HA 0.081 4.403 4.320 0.004 0.000 0.192 451 K C 0.130 176.667 176.600 -0.106 0.000 1.029 451 K CA 0.021 56.231 56.287 -0.128 0.000 1.029 451 K CB 0.007 32.415 32.500 -0.153 0.000 0.814 451 K HN 0.566 nan 8.250 nan 0.000 0.503 452 K N 0.508 120.847 120.400 -0.101 0.000 3.069 452 K HA -0.197 4.125 4.320 0.004 0.000 0.267 452 K C -0.400 176.173 176.600 -0.046 0.000 1.082 452 K CA 0.894 57.146 56.287 -0.059 0.000 0.782 452 K CB -2.211 30.266 32.500 -0.038 0.000 1.230 452 K HN 0.327 nan 8.250 nan 0.000 0.488 453 I N 2.324 122.863 120.570 -0.052 0.000 2.365 453 I HA 0.171 4.344 4.170 0.004 0.000 0.291 453 I C -1.037 175.121 176.117 0.069 0.000 1.004 453 I CA -2.057 59.222 61.300 -0.035 0.000 1.311 453 I CB 0.555 38.455 38.000 -0.166 0.000 1.401 453 I HN -0.105 nan 8.210 nan 0.000 0.491 454 P HA 0.240 nan 4.420 nan 0.000 0.272 454 P C -0.737 176.623 177.300 0.101 0.000 1.254 454 P CA -0.219 62.909 63.100 0.048 0.000 0.795 454 P CB 1.393 33.105 31.700 0.021 0.000 1.022 455 L N -1.682 119.559 121.223 0.030 0.000 2.630 455 L HA 0.727 5.069 4.340 0.004 0.000 0.249 455 L C -0.784 176.078 176.870 -0.014 0.000 1.130 455 L CA 0.372 55.210 54.840 -0.002 0.000 0.987 455 L CB 1.029 43.004 42.059 -0.140 0.000 1.575 455 L HN 0.836 nan 8.230 nan 0.000 0.386 456 G N -0.252 108.530 108.800 -0.030 0.000 3.172 456 G HA2 0.527 4.490 3.960 0.004 0.000 0.686 456 G HA3 0.527 4.490 3.960 0.004 0.000 0.686 456 G C -0.146 174.753 174.900 -0.003 0.000 1.009 456 G CA -0.033 45.052 45.100 -0.024 0.000 0.787 456 G HN 2.163 nan 8.290 nan 0.000 0.559 457 G N 0.811 109.611 108.800 -0.001 0.000 2.302 457 G HA2 0.603 4.565 3.960 0.004 0.000 0.264 457 G HA3 0.603 4.565 3.960 0.004 0.000 0.264 457 G C 0.315 175.226 174.900 0.018 0.000 1.335 457 G CA 0.196 45.303 45.100 0.011 0.000 0.982 457 G HN 2.386 nan 8.290 nan 0.000 0.473 458 I N 0.000 120.588 120.570 0.030 0.000 2.984 458 I HA 0.000 4.172 4.170 0.004 0.000 0.288 458 I CA 0.000 61.325 61.300 0.042 0.000 1.566 458 I CB 0.000 38.038 38.000 0.064 0.000 1.214 458 I HN 0.000 nan 8.210 nan 0.000 0.494