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 2zxb_1_A DATA FIRST_RESID 7 DATA SEQUENCE RYKPDWESLR EHTVPKWFDK AKFGIFIHWG IYSVPGWATP TGELGKVPMD DATA SEQUENCE AWFFQNPYAE WYENSLRIKE SPTWEYHVKT YGENFEYEKF ADLFTAEKWD DATA SEQUENCE PQEWADLFKK AGAKYVIPTT KHHDGFCLWG TKYTDFNSVK RGPKRDLVGD DATA SEQUENCE LAKAVREAGL RFGVYYSGGL DWRFTTEPIR YPEDLSYIRP NTYEYADYAY DATA SEQUENCE KQVMELVDLY LPDVLWNDMG WPEKGKEDLK YLFAYYYNKH PEGSVNDRWG DATA SEQUENCE VPHWDFKTAE YHVNYPGDLP GYKWEFTRGI GLSFGYNRNE GPEHMLSVEQ DATA SEQUENCE LVYTLVDVVS KGGNLLLNVG PKGDGTIPDL QKERLLGLGE WLRKYGDAIY DATA SEQUENCE GTSVWERCCA KTEDGTEIRF TRKCNRIFVI FLGIPTGEKI VIEDLNLSAG DATA SEQUENCE TVRHFLTGER LSFKNVGKNL EITVPKKLLE TDSITLVLEA VE 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.176 176.300 -0.206 0.000 0.893 7 R CA 0.000 56.015 56.100 -0.141 0.000 0.921 7 R CB 0.000 30.269 30.300 -0.051 0.000 0.687 8 Y N 1.902 122.207 120.300 0.008 0.000 2.299 8 Y HA 0.381 4.934 4.550 0.005 0.000 0.326 8 Y C 1.052 176.937 175.900 -0.025 0.000 1.164 8 Y CA 0.159 58.262 58.100 0.004 0.000 1.234 8 Y CB 1.127 39.623 38.460 0.059 0.000 1.219 8 Y HN 0.130 nan 8.280 nan 0.000 0.497 9 K N 3.963 124.418 120.400 0.091 0.000 2.166 9 K HA 0.337 4.660 4.320 0.004 0.000 0.245 9 K C -2.548 173.982 176.600 -0.117 0.000 0.967 9 K CA -2.091 54.185 56.287 -0.017 0.000 0.863 9 K CB 1.178 33.649 32.500 -0.048 0.000 1.107 9 K HN 0.301 nan 8.250 nan 0.000 0.436 10 P HA -0.033 nan 4.420 nan 0.000 0.231 10 P C -1.417 175.501 177.300 -0.636 0.000 1.756 10 P CA 0.425 63.212 63.100 -0.522 0.000 0.990 10 P CB -0.386 30.912 31.700 -0.671 0.000 1.973 11 D N -0.841 119.242 120.400 -0.527 0.000 2.717 11 D HA 0.024 4.667 4.640 0.004 0.000 0.223 11 D C 0.219 176.290 176.300 -0.382 0.000 1.240 11 D CA -0.754 52.902 54.000 -0.574 0.000 0.801 11 D CB 0.168 40.782 40.800 -0.310 0.000 1.556 11 D HN 0.020 nan 8.370 nan 0.000 0.462 12 W N 1.122 122.360 121.300 -0.104 0.000 2.325 12 W HA -0.137 4.525 4.660 0.004 0.000 0.299 12 W C 2.319 178.804 176.519 -0.057 0.000 1.215 12 W CA 1.027 58.329 57.345 -0.072 0.000 1.244 12 W CB -0.008 29.429 29.460 -0.040 0.000 1.140 12 W HN 0.626 nan 8.180 nan 0.000 0.523 13 E N 0.289 120.585 120.200 0.160 0.000 2.107 13 E HA -0.211 4.141 4.350 0.004 0.000 0.191 13 E C 2.321 178.952 176.600 0.053 0.000 0.982 13 E CA 1.552 58.006 56.400 0.090 0.000 0.809 13 E CB -0.273 29.459 29.700 0.053 0.000 0.756 13 E HN 0.076 nan 8.360 nan 0.000 0.459 14 S N -0.304 115.410 115.700 0.023 0.000 2.414 14 S HA -0.007 4.466 4.470 0.004 0.000 0.227 14 S C 1.844 176.503 174.600 0.100 0.000 1.022 14 S CA 0.437 58.658 58.200 0.035 0.000 0.958 14 S CB -0.139 63.063 63.200 0.003 0.000 0.797 14 S HN 0.338 nan 8.310 nan 0.000 0.493 15 L N 1.204 122.446 121.223 0.033 0.000 2.465 15 L HA 0.146 4.489 4.340 0.004 0.000 0.224 15 L C 2.553 179.335 176.870 -0.147 0.000 1.145 15 L CA 0.576 55.363 54.840 -0.088 0.000 0.834 15 L CB -0.336 41.560 42.059 -0.271 0.000 0.944 15 L HN 0.265 nan 8.230 nan 0.000 0.451 16 R N 1.129 121.642 120.500 0.021 0.000 2.120 16 R HA -0.192 4.151 4.340 0.004 0.000 0.234 16 R C 1.858 178.204 176.300 0.076 0.000 1.123 16 R CA 1.463 57.608 56.100 0.076 0.000 0.975 16 R CB -0.253 30.081 30.300 0.057 0.000 0.866 16 R HN 0.379 nan 8.270 nan 0.000 0.446 17 E N -0.421 119.840 120.200 0.102 0.000 2.209 17 E HA -0.187 4.165 4.350 0.004 0.000 0.196 17 E C 0.064 176.757 176.600 0.154 0.000 0.993 17 E CA 0.649 57.120 56.400 0.118 0.000 0.819 17 E CB -0.250 29.527 29.700 0.129 0.000 0.745 17 E HN 0.416 nan 8.360 nan 0.000 0.477 18 H N 1.617 120.709 119.070 0.036 0.000 2.864 18 H HA 0.077 4.636 4.556 0.005 0.000 0.281 18 H C -0.467 174.769 175.328 -0.152 0.000 1.093 18 H CA 0.193 56.120 56.048 -0.201 0.000 1.453 18 H CB 0.265 29.480 29.762 -0.911 0.000 1.462 18 H HN -0.033 nan 8.280 nan 0.000 0.480 19 T N 1.510 115.791 114.554 -0.455 0.000 2.936 19 T HA 0.179 4.532 4.350 0.004 0.000 0.282 19 T C 0.402 174.858 174.700 -0.407 0.000 1.003 19 T CA -0.956 60.977 62.100 -0.278 0.000 1.005 19 T CB 1.867 70.633 68.868 -0.169 0.000 1.097 19 T HN 0.367 nan 8.240 nan 0.000 0.532 20 V N 3.304 123.118 119.914 -0.166 0.000 2.540 20 V HA 0.220 4.343 4.120 0.004 0.000 0.297 20 V C -2.100 173.879 176.094 -0.191 0.000 1.024 20 V CA -1.552 60.676 62.300 -0.120 0.000 1.105 20 V CB -0.156 31.691 31.823 0.040 0.000 0.938 20 V HN 0.796 nan 8.190 nan 0.000 0.482 21 P HA 0.076 nan 4.420 nan 0.000 0.265 21 P C 0.493 177.665 177.300 -0.214 0.000 1.187 21 P CA 0.050 63.019 63.100 -0.217 0.000 0.766 21 P CB 0.445 32.043 31.700 -0.169 0.000 0.820 22 K N 2.679 123.041 120.400 -0.065 0.000 2.074 22 K HA -0.164 4.159 4.320 0.004 0.000 0.209 22 K C 1.901 178.498 176.600 -0.005 0.000 1.048 22 K CA 1.811 58.091 56.287 -0.012 0.000 0.926 22 K CB -0.384 32.150 32.500 0.057 0.000 0.713 22 K HN 0.694 nan 8.250 nan 0.000 0.444 23 W N 0.230 121.577 121.300 0.079 0.000 2.321 23 W HA -0.268 4.395 4.660 0.004 0.000 0.306 23 W C 1.605 178.158 176.519 0.057 0.000 1.217 23 W CA 0.599 57.989 57.345 0.074 0.000 1.257 23 W CB -1.178 28.334 29.460 0.086 0.000 1.145 23 W HN 0.025 nan 8.180 nan 0.000 0.509 24 F N 3.002 122.105 119.950 -1.412 0.000 2.113 24 F HA -0.203 4.327 4.527 0.005 0.000 0.297 24 F C 2.401 177.866 175.800 -0.558 0.000 1.103 24 F CA 2.605 59.725 58.000 -1.466 0.000 1.248 24 F CB -0.928 37.033 39.000 -1.731 0.000 0.999 24 F HN -0.160 nan 8.300 nan 0.000 0.475 25 D N 0.164 120.393 120.400 -0.284 0.000 2.190 25 D HA -0.206 4.437 4.640 0.004 0.000 0.200 25 D C 1.846 178.059 176.300 -0.146 0.000 0.992 25 D CA 1.559 55.465 54.000 -0.158 0.000 0.854 25 D CB -0.142 40.636 40.800 -0.037 0.000 0.936 25 D HN 0.357 nan 8.370 nan 0.000 0.462 26 K N -0.602 119.749 120.400 -0.082 0.000 2.323 26 K HA 0.256 4.579 4.320 0.004 0.000 0.197 26 K C 2.049 178.701 176.600 0.086 0.000 1.043 26 K CA 0.501 56.806 56.287 0.029 0.000 0.997 26 K CB 0.251 32.807 32.500 0.093 0.000 0.807 26 K HN 0.057 nan 8.250 nan 0.000 0.497 27 A N 1.926 124.773 122.820 0.046 0.000 1.940 27 A HA -0.245 4.078 4.320 0.004 0.000 0.219 27 A C 0.957 178.693 177.584 0.255 0.000 1.176 27 A CA 1.699 53.861 52.037 0.209 0.000 0.631 27 A CB -0.124 19.066 19.000 0.316 0.000 0.814 27 A HN 0.187 nan 8.150 nan 0.000 0.446 28 K N -3.675 116.760 120.400 0.059 0.000 4.104 28 K HA -0.258 4.065 4.320 0.004 0.000 0.367 28 K C 0.132 176.825 176.600 0.156 0.000 0.615 28 K CA 2.214 58.535 56.287 0.057 0.000 1.598 28 K CB -1.799 30.745 32.500 0.075 0.000 1.261 28 K HN 0.815 nan 8.250 nan 0.000 0.503 29 F N -0.170 119.802 119.950 0.037 0.000 2.573 29 F HA 0.548 5.078 4.527 0.005 0.000 0.316 29 F C -0.001 175.610 175.800 -0.316 0.000 1.148 29 F CA -0.127 57.820 58.000 -0.088 0.000 0.940 29 F CB 2.149 41.140 39.000 -0.014 0.000 1.214 29 F HN 0.050 nan 8.300 nan 0.000 0.448 30 G N 5.578 113.766 108.800 -1.021 0.000 2.533 30 G HA2 0.644 4.607 3.960 0.004 0.000 0.304 30 G HA3 0.644 4.607 3.960 0.004 0.000 0.304 30 G C -1.984 172.270 174.900 -1.077 0.000 1.263 30 G CA -0.814 43.324 45.100 -1.604 0.000 0.964 30 G HN 0.446 nan 8.290 nan 0.000 0.479 31 I N 1.133 121.177 120.570 -0.877 0.000 2.339 31 I HA 0.389 4.562 4.170 0.004 0.000 0.290 31 I C -0.817 175.069 176.117 -0.386 0.000 0.994 31 I CA -1.501 59.422 61.300 -0.629 0.000 1.191 31 I CB 1.111 38.560 38.000 -0.917 0.000 1.343 31 I HN 0.206 nan 8.210 nan 0.000 0.458 32 F N 7.272 127.031 119.950 -0.319 0.000 2.385 32 F HA 0.562 5.092 4.527 0.004 0.000 0.336 32 F C 0.152 175.879 175.800 -0.122 0.000 1.100 32 F CA -1.241 56.649 58.000 -0.183 0.000 1.116 32 F CB 0.965 39.908 39.000 -0.095 0.000 1.166 32 F HN 0.196 nan 8.300 nan 0.000 0.511 33 I N 4.975 125.712 120.570 0.278 0.000 2.468 33 I HA 0.149 4.322 4.170 0.004 0.000 0.285 33 I C -1.327 174.903 176.117 0.189 0.000 1.039 33 I CA -0.682 60.714 61.300 0.159 0.000 1.074 33 I CB 1.583 39.673 38.000 0.150 0.000 1.228 33 I HN 0.409 nan 8.210 nan 0.000 0.436 34 H N 5.112 124.175 119.070 -0.012 0.000 2.641 34 H HA 0.347 4.906 4.556 0.005 0.000 0.295 34 H C -1.416 174.097 175.328 0.309 0.000 1.070 34 H CA -0.210 55.844 56.048 0.010 0.000 1.257 34 H CB 0.718 30.374 29.762 -0.177 0.000 1.393 34 H HN 0.493 nan 8.280 nan 0.000 0.464 35 W N 3.506 124.879 121.300 0.121 0.000 2.900 35 W HA 0.596 5.261 4.660 0.008 0.000 0.336 35 W C -0.588 175.741 176.519 -0.318 0.000 1.064 35 W CA -0.694 56.642 57.345 -0.014 0.000 1.237 35 W CB 1.605 31.161 29.460 0.159 0.000 1.391 35 W HN 0.698 nan 8.180 nan 0.000 0.468 36 G N 3.721 111.795 108.800 -1.210 0.000 2.489 36 G HA2 0.214 4.177 3.960 0.004 0.000 0.305 36 G HA3 0.214 4.177 3.960 0.004 0.000 0.305 36 G C 0.351 173.965 174.900 -2.143 0.000 1.311 36 G CA -0.201 43.915 45.100 -1.640 0.000 0.813 36 G HN 0.965 nan 8.290 nan 0.000 0.480 37 I N -1.138 118.366 120.570 -1.777 0.000 2.567 37 I HA -0.090 4.083 4.170 0.004 0.000 0.257 37 I C 2.132 177.658 176.117 -0.985 0.000 1.184 37 I CA 1.626 62.077 61.300 -1.416 0.000 1.451 37 I CB -0.481 36.875 38.000 -1.073 0.000 1.089 37 I HN 0.553 nan 8.210 nan 0.000 0.441 38 Y N 0.765 120.795 120.300 -0.450 0.000 2.421 38 Y HA 0.084 4.636 4.550 0.004 0.000 0.292 38 Y C 2.468 178.177 175.900 -0.319 0.000 1.136 38 Y CA 0.650 58.584 58.100 -0.278 0.000 1.255 38 Y CB -1.465 37.024 38.460 0.049 0.000 0.991 38 Y HN 0.054 nan 8.280 nan 0.000 0.552 39 S N 0.442 115.828 115.700 -0.522 0.000 2.399 39 S HA -0.156 4.317 4.470 0.004 0.000 0.231 39 S C 2.103 176.665 174.600 -0.064 0.000 1.022 39 S CA 1.300 59.431 58.200 -0.115 0.000 0.983 39 S CB -0.615 62.519 63.200 -0.109 0.000 0.803 39 S HN 0.388 nan 8.310 nan 0.000 0.480 40 V N 2.994 122.714 119.914 -0.323 0.000 2.237 40 V HA -0.109 4.014 4.120 0.004 0.000 0.245 40 V C -0.366 175.575 176.094 -0.254 0.000 1.046 40 V CA 1.733 63.890 62.300 -0.239 0.000 1.007 40 V CB -1.678 29.940 31.823 -0.342 0.000 0.638 40 V HN 0.390 nan 8.190 nan 0.000 0.445 41 P HA -0.049 nan 4.420 nan 0.000 0.221 41 P C 1.198 178.508 177.300 0.016 0.000 1.150 41 P CA 1.573 64.477 63.100 -0.327 0.000 0.800 41 P CB -0.316 30.812 31.700 -0.954 0.000 0.787 42 G N 0.156 108.936 108.800 -0.033 0.000 2.396 42 G HA2 -0.217 3.746 3.960 0.004 0.000 0.288 42 G HA3 -0.217 3.746 3.960 0.004 0.000 0.288 42 G C -0.689 174.209 174.900 -0.002 0.000 0.926 42 G CA 0.257 45.399 45.100 0.069 0.000 1.211 42 G HN 0.443 nan 8.290 nan 0.000 0.496 43 W N -0.022 121.225 121.300 -0.088 0.000 3.129 43 W HA 0.678 5.340 4.660 0.004 0.000 0.333 43 W C -0.432 176.058 176.519 -0.049 0.000 1.141 43 W CA -0.109 57.141 57.345 -0.158 0.000 1.224 43 W CB 1.692 30.962 29.460 -0.316 0.000 1.393 43 W HN 0.885 nan 8.180 nan 0.000 0.499 44 A N 2.186 124.450 122.820 -0.928 0.000 2.594 44 A HA 0.565 4.887 4.320 0.004 0.000 0.296 44 A C -0.538 176.325 177.584 -1.201 0.000 1.061 44 A CA -0.601 50.922 52.037 -0.856 0.000 0.689 44 A CB 0.891 19.693 19.000 -0.330 0.000 1.280 44 A HN 0.713 nan 8.150 nan 0.000 0.406 45 T N 1.288 115.296 114.554 -0.910 0.000 2.751 45 T HA 0.467 4.820 4.350 0.004 0.000 0.290 45 T C -2.069 172.339 174.700 -0.487 0.000 0.919 45 T CA -1.218 60.505 62.100 -0.629 0.000 1.136 45 T CB 0.406 69.070 68.868 -0.340 0.000 0.875 45 T HN 0.388 nan 8.240 nan 0.000 0.532 46 P HA 0.110 nan 4.420 nan 0.000 0.231 46 P C 0.828 177.991 177.300 -0.229 0.000 1.756 46 P CA -0.292 62.568 63.100 -0.401 0.000 0.990 46 P CB -0.290 31.026 31.700 -0.641 0.000 1.973 47 T N -0.742 113.663 114.554 -0.249 0.000 2.684 47 T HA 0.057 4.410 4.350 0.004 0.000 0.267 47 T C 1.209 175.854 174.700 -0.091 0.000 1.036 47 T CA 1.732 63.728 62.100 -0.173 0.000 1.148 47 T CB -0.212 68.510 68.868 -0.244 0.000 0.863 47 T HN 0.507 nan 8.240 nan 0.000 0.436 48 G N -0.379 108.363 108.800 -0.097 0.000 2.392 48 G HA2 0.436 4.399 3.960 0.004 0.000 0.260 48 G HA3 0.436 4.399 3.960 0.004 0.000 0.260 48 G C -2.025 172.878 174.900 0.004 0.000 1.226 48 G CA -0.837 44.262 45.100 -0.002 0.000 0.913 48 G HN 0.173 nan 8.290 nan 0.000 0.483 49 E N -0.458 119.776 120.200 0.058 0.000 2.183 49 E HA 0.538 4.890 4.350 0.004 0.000 0.271 49 E C -0.549 176.059 176.600 0.015 0.000 0.919 49 E CA -0.765 55.612 56.400 -0.038 0.000 0.781 49 E CB 2.471 32.254 29.700 0.139 0.000 1.140 49 E HN 0.481 nan 8.360 nan 0.000 0.402 50 L N 2.860 123.953 121.223 -0.216 0.000 2.559 50 L HA 0.199 4.542 4.340 0.004 0.000 0.274 50 L C 1.062 177.964 176.870 0.053 0.000 1.205 50 L CA 1.961 56.619 54.840 -0.302 0.000 0.907 50 L CB -0.016 41.900 42.059 -0.239 0.000 1.153 50 L HN 0.804 nan 8.230 nan 0.000 0.490 51 G N 3.039 111.822 108.800 -0.028 0.000 2.195 51 G HA2 -0.213 3.749 3.960 0.004 0.000 0.224 51 G HA3 -0.213 3.749 3.960 0.004 0.000 0.224 51 G C 0.941 175.854 174.900 0.021 0.000 0.990 51 G CA 0.258 45.409 45.100 0.085 0.000 0.639 51 G HN 0.552 nan 8.290 nan 0.000 0.514 52 K N -0.417 120.017 120.400 0.057 0.000 2.474 52 K HA 0.384 4.706 4.320 0.004 0.000 0.204 52 K C 0.716 177.331 176.600 0.025 0.000 1.220 52 K CA 0.479 56.774 56.287 0.014 0.000 0.966 52 K CB 1.365 33.910 32.500 0.075 0.000 1.049 52 K HN 0.346 nan 8.250 nan 0.000 0.554 53 V N 5.538 125.482 119.914 0.050 0.000 2.407 53 V HA 0.211 4.334 4.120 0.004 0.000 0.278 53 V C -2.233 173.893 176.094 0.053 0.000 1.037 53 V CA -1.861 60.501 62.300 0.103 0.000 0.900 53 V CB 1.156 33.181 31.823 0.336 0.000 0.983 53 V HN 0.073 nan 8.190 nan 0.000 0.459 54 P HA 0.112 nan 4.420 nan 0.000 0.265 54 P C 0.614 177.962 177.300 0.080 0.000 1.222 54 P CA -0.253 62.871 63.100 0.041 0.000 0.767 54 P CB 0.803 32.528 31.700 0.042 0.000 0.801 55 M N 1.707 121.330 119.600 0.037 0.000 2.706 55 M HA -0.093 4.390 4.480 0.004 0.000 0.253 55 M C 0.899 177.342 176.300 0.238 0.000 1.063 55 M CA 1.087 56.428 55.300 0.069 0.000 1.067 55 M CB -1.280 31.321 32.600 0.002 0.000 1.423 55 M HN 0.375 nan 8.290 nan 0.000 0.530 56 D N -0.195 120.335 120.400 0.217 0.000 2.234 56 D HA 0.008 4.651 4.640 0.004 0.000 0.205 56 D C 1.635 178.137 176.300 0.336 0.000 0.962 56 D CA 1.202 55.381 54.000 0.299 0.000 0.855 56 D CB 0.186 41.086 40.800 0.167 0.000 0.951 56 D HN 0.419 nan 8.370 nan 0.000 0.500 57 A N 0.212 123.177 122.820 0.240 0.000 2.211 57 A HA 0.043 4.366 4.320 0.004 0.000 0.208 57 A C 1.763 179.477 177.584 0.216 0.000 1.250 57 A CA -0.383 51.780 52.037 0.211 0.000 0.935 57 A CB -0.757 18.287 19.000 0.072 0.000 0.982 57 A HN 0.266 nan 8.150 nan 0.000 0.490 58 W N 1.063 122.307 121.300 -0.094 0.000 2.278 58 W HA -0.355 4.307 4.660 0.004 0.000 0.339 58 W C 1.258 177.502 176.519 -0.458 0.000 1.348 58 W CA 2.527 59.651 57.345 -0.369 0.000 1.289 58 W CB -0.862 28.224 29.460 -0.624 0.000 1.124 58 W HN 0.384 nan 8.180 nan 0.000 0.469 59 F N -0.728 119.221 119.950 -0.003 0.000 2.408 59 F HA -0.141 4.389 4.527 0.005 0.000 0.300 59 F C 2.013 177.591 175.800 -0.371 0.000 1.090 59 F CA 1.193 59.024 58.000 -0.281 0.000 1.427 59 F CB -1.064 37.754 39.000 -0.303 0.000 1.070 59 F HN -0.219 nan 8.300 nan 0.000 0.549 60 F N -1.229 118.665 119.950 -0.093 0.000 2.698 60 F HA 0.077 4.607 4.527 0.005 0.000 0.295 60 F C 1.366 177.089 175.800 -0.128 0.000 1.124 60 F CA 0.396 58.343 58.000 -0.089 0.000 1.426 60 F CB -0.028 38.932 39.000 -0.067 0.000 1.120 60 F HN -0.172 nan 8.300 nan 0.000 0.583 61 Q N 0.352 120.113 119.800 -0.065 0.000 2.217 61 Q HA 0.128 4.471 4.340 0.004 0.000 0.340 61 Q C -0.647 175.071 176.000 -0.470 0.000 0.893 61 Q CA -0.268 55.422 55.803 -0.188 0.000 1.142 61 Q CB -0.194 28.446 28.738 -0.162 0.000 1.288 61 Q HN 0.087 nan 8.270 nan 0.000 0.426 62 N N 3.524 121.901 118.700 -0.539 0.000 2.414 62 N HA -0.025 4.718 4.740 0.004 0.000 0.268 62 N C -1.600 173.484 175.510 -0.710 0.000 1.286 62 N CA -0.548 51.974 53.050 -0.881 0.000 0.896 62 N CB 0.970 39.135 38.487 -0.536 0.000 1.093 62 N HN 0.115 nan 8.380 nan 0.000 0.480 63 P HA 0.014 nan 4.420 nan 0.000 0.255 63 P C -0.630 176.564 177.300 -0.177 0.000 1.248 63 P CA 0.303 63.074 63.100 -0.549 0.000 0.807 63 P CB 0.159 31.522 31.700 -0.562 0.000 1.150 64 Y N 0.712 120.822 120.300 -0.317 0.000 2.454 64 Y HA 0.415 4.968 4.550 0.004 0.000 0.345 64 Y C 1.819 177.759 175.900 0.066 0.000 0.970 64 Y CA -1.790 56.296 58.100 -0.024 0.000 1.204 64 Y CB 0.563 39.112 38.460 0.148 0.000 1.122 64 Y HN -0.057 nan 8.280 nan 0.000 0.514 65 A N 2.797 125.715 122.820 0.162 0.000 2.019 65 A HA -0.168 4.154 4.320 0.004 0.000 0.219 65 A C 1.733 179.421 177.584 0.173 0.000 1.164 65 A CA 1.337 53.476 52.037 0.169 0.000 0.644 65 A CB -0.207 18.844 19.000 0.085 0.000 0.805 65 A HN 0.709 nan 8.150 nan 0.000 0.449 66 E N -1.176 118.978 120.200 -0.076 0.000 2.333 66 E HA -0.197 4.156 4.350 0.004 0.000 0.198 66 E C 0.806 177.358 176.600 -0.080 0.000 1.007 66 E CA 0.819 56.786 56.400 -0.721 0.000 0.845 66 E CB -0.476 28.464 29.700 -1.266 0.000 0.766 66 E HN 0.848 nan 8.360 nan 0.000 0.507 67 W N -0.031 121.376 121.300 0.179 0.000 3.377 67 W HA 0.197 4.861 4.660 0.007 0.000 0.277 67 W C 1.178 177.868 176.519 0.285 0.000 1.311 67 W CA -0.679 56.907 57.345 0.403 0.000 1.703 67 W CB -0.703 28.998 29.460 0.401 0.000 1.095 67 W HN 0.118 nan 8.180 nan 0.000 0.715 68 Y N 1.417 121.903 120.300 0.310 0.000 2.102 68 Y HA -0.397 4.156 4.550 0.004 0.000 0.280 68 Y C 2.516 178.480 175.900 0.106 0.000 1.178 68 Y CA 2.659 60.922 58.100 0.272 0.000 1.146 68 Y CB -0.256 38.431 38.460 0.379 0.000 0.968 68 Y HN 0.102 nan 8.280 nan 0.000 0.504 69 E N -0.332 119.902 120.200 0.057 0.000 2.077 69 E HA -0.290 4.062 4.350 0.004 0.000 0.193 69 E C 2.042 178.393 176.600 -0.416 0.000 0.989 69 E CA 1.425 57.603 56.400 -0.370 0.000 0.800 69 E CB -0.351 28.807 29.700 -0.903 0.000 0.746 69 E HN 0.549 nan 8.360 nan 0.000 0.452 70 N N -0.251 118.057 118.700 -0.652 0.000 2.069 70 N HA -0.138 4.605 4.740 0.004 0.000 0.191 70 N C 1.770 177.100 175.510 -0.300 0.000 1.031 70 N CA 1.918 54.530 53.050 -0.730 0.000 0.852 70 N CB -0.098 37.968 38.487 -0.703 0.000 1.018 70 N HN -0.015 nan 8.380 nan 0.000 0.423 71 S N -0.058 115.573 115.700 -0.116 0.000 2.368 71 S HA -0.097 4.375 4.470 0.004 0.000 0.225 71 S C 1.682 176.207 174.600 -0.125 0.000 1.030 71 S CA 0.741 58.883 58.200 -0.096 0.000 0.999 71 S CB -0.443 62.736 63.200 -0.036 0.000 0.844 71 S HN 0.357 nan 8.310 nan 0.000 0.459 72 L N 2.231 123.342 121.223 -0.188 0.000 2.131 72 L HA 0.005 4.348 4.340 0.004 0.000 0.210 72 L C 1.971 178.830 176.870 -0.019 0.000 1.092 72 L CA 1.639 56.422 54.840 -0.094 0.000 0.759 72 L CB -0.515 41.460 42.059 -0.139 0.000 0.903 72 L HN 0.134 nan 8.230 nan 0.000 0.435 73 R N -0.649 119.767 120.500 -0.139 0.000 2.280 73 R HA 0.093 4.436 4.340 0.004 0.000 0.207 73 R C 0.321 176.505 176.300 -0.192 0.000 1.043 73 R CA 0.331 56.333 56.100 -0.163 0.000 1.006 73 R CB -0.223 29.930 30.300 -0.246 0.000 0.885 73 R HN 0.331 nan 8.270 nan 0.000 0.467 74 I N 2.989 123.448 120.570 -0.186 0.000 2.269 74 I HA 0.059 4.232 4.170 0.004 0.000 0.293 74 I C -0.009 175.996 176.117 -0.187 0.000 1.106 74 I CA -0.452 60.731 61.300 -0.195 0.000 1.248 74 I CB 0.636 38.499 38.000 -0.229 0.000 1.444 74 I HN -0.166 nan 8.210 nan 0.000 0.497 75 K N 4.901 125.080 120.400 -0.368 0.000 2.414 75 K HA 0.030 4.353 4.320 0.004 0.000 0.272 75 K C 0.353 176.731 176.600 -0.370 0.000 0.993 75 K CA -0.017 55.820 56.287 -0.751 0.000 0.964 75 K CB 0.320 32.274 32.500 -0.910 0.000 0.925 75 K HN 0.452 nan 8.250 nan 0.000 0.487 76 E N -0.085 119.955 120.200 -0.268 0.000 2.313 76 E HA -0.181 4.172 4.350 0.004 0.000 0.190 76 E C -1.290 175.406 176.600 0.160 0.000 1.406 76 E CA 0.770 57.222 56.400 0.087 0.000 0.668 76 E CB -1.124 28.562 29.700 -0.023 0.000 1.135 76 E HN 0.643 nan 8.360 nan 0.000 0.375 77 S N -0.131 115.727 115.700 0.263 0.000 2.546 77 S HA 0.693 5.166 4.470 0.004 0.000 0.274 77 S C -2.202 172.558 174.600 0.267 0.000 1.121 77 S CA -1.361 56.980 58.200 0.235 0.000 0.887 77 S CB 2.395 65.702 63.200 0.179 0.000 1.094 77 S HN -0.122 nan 8.310 nan 0.000 0.474 78 P HA -0.133 nan 4.420 nan 0.000 0.216 78 P C 1.418 178.898 177.300 0.299 0.000 1.154 78 P CA 1.882 65.165 63.100 0.305 0.000 0.865 78 P CB -0.178 31.730 31.700 0.348 0.000 0.789 79 T N -2.243 112.504 114.554 0.320 0.000 2.746 79 T HA -0.195 4.158 4.350 0.004 0.000 0.267 79 T C 1.381 176.118 174.700 0.062 0.000 1.039 79 T CA 1.261 63.458 62.100 0.162 0.000 1.142 79 T CB -0.935 67.943 68.868 0.017 0.000 0.866 79 T HN 0.216 nan 8.240 nan 0.000 0.444 80 W N 2.219 123.508 121.300 -0.019 0.000 2.355 80 W HA -0.096 4.565 4.660 0.003 0.000 0.309 80 W C 2.241 178.787 176.519 0.044 0.000 1.206 80 W CA 1.035 58.384 57.345 0.007 0.000 1.284 80 W CB -0.191 29.270 29.460 0.002 0.000 1.145 80 W HN 0.086 nan 8.180 nan 0.000 0.502 81 E N -0.578 119.650 120.200 0.046 0.000 2.038 81 E HA -0.309 4.044 4.350 0.004 0.000 0.195 81 E C 1.928 178.364 176.600 -0.274 0.000 1.000 81 E CA 1.944 58.251 56.400 -0.156 0.000 0.803 81 E CB -1.393 28.340 29.700 0.055 0.000 0.750 81 E HN 0.521 nan 8.360 nan 0.000 0.448 82 Y N 0.740 120.815 120.300 -0.376 0.000 2.165 82 Y HA -0.275 4.277 4.550 0.004 0.000 0.286 82 Y C 2.503 178.181 175.900 -0.370 0.000 1.155 82 Y CA 2.379 60.148 58.100 -0.553 0.000 1.164 82 Y CB -0.502 37.202 38.460 -1.259 0.000 0.978 82 Y HN 0.210 nan 8.280 nan 0.000 0.513 83 H N -0.807 118.082 119.070 -0.301 0.000 2.321 83 H HA -0.156 4.403 4.556 0.004 0.000 0.300 83 H C 2.192 177.327 175.328 -0.322 0.000 1.087 83 H CA 2.564 58.523 56.048 -0.148 0.000 1.319 83 H CB -0.467 29.325 29.762 0.051 0.000 1.379 83 H HN 0.230 nan 8.280 nan 0.000 0.501 84 V N 1.063 120.710 119.914 -0.445 0.000 2.407 84 V HA -0.227 3.896 4.120 0.004 0.000 0.248 84 V C 2.478 178.315 176.094 -0.429 0.000 1.055 84 V CA 2.153 64.165 62.300 -0.480 0.000 1.049 84 V CB -0.498 30.867 31.823 -0.763 0.000 0.662 84 V HN 0.508 nan 8.190 nan 0.000 0.455 85 K N -0.131 119.988 120.400 -0.468 0.000 2.103 85 K HA -0.142 4.180 4.320 0.004 0.000 0.204 85 K C 1.972 178.275 176.600 -0.495 0.000 1.052 85 K CA 1.916 57.956 56.287 -0.412 0.000 0.945 85 K CB -0.191 32.087 32.500 -0.370 0.000 0.722 85 K HN 0.501 nan 8.250 nan 0.000 0.443 86 T N -0.528 113.587 114.554 -0.733 0.000 2.894 86 T HA -0.005 4.348 4.350 0.004 0.000 0.258 86 T C 1.183 175.297 174.700 -0.977 0.000 1.043 86 T CA 1.025 62.564 62.100 -0.936 0.000 1.141 86 T CB -0.182 67.832 68.868 -1.423 0.000 0.873 86 T HN 0.292 nan 8.240 nan 0.000 0.449 87 Y N 0.701 120.617 120.300 -0.640 0.000 2.535 87 Y HA 0.481 5.034 4.550 0.006 0.000 0.264 87 Y C 1.362 177.002 175.900 -0.433 0.000 1.087 87 Y CA 0.067 57.773 58.100 -0.657 0.000 1.285 87 Y CB 0.829 38.556 38.460 -1.221 0.000 1.200 87 Y HN 0.388 nan 8.280 nan 0.000 0.514 88 G N 0.943 109.571 108.800 -0.288 0.000 2.674 88 G HA2 -0.164 3.798 3.960 0.004 0.000 0.686 88 G HA3 -0.164 3.798 3.960 0.004 0.000 0.686 88 G C 0.027 174.925 174.900 -0.002 0.000 1.195 88 G CA -0.354 44.674 45.100 -0.120 0.000 0.776 88 G HN 0.205 nan 8.290 nan 0.000 0.654 89 E N 0.512 120.726 120.200 0.024 0.000 2.118 89 E HA -0.162 4.191 4.350 0.004 0.000 0.195 89 E C 1.995 178.713 176.600 0.197 0.000 0.992 89 E CA 1.543 58.021 56.400 0.129 0.000 0.804 89 E CB -0.005 29.769 29.700 0.124 0.000 0.741 89 E HN 0.596 nan 8.360 nan 0.000 0.458 90 N N -0.196 118.594 118.700 0.150 0.000 2.521 90 N HA 0.000 4.743 4.740 0.004 0.000 0.188 90 N C -0.328 175.281 175.510 0.166 0.000 1.146 90 N CA -0.151 52.977 53.050 0.130 0.000 0.893 90 N CB 0.089 38.620 38.487 0.073 0.000 0.975 90 N HN 0.036 nan 8.380 nan 0.000 0.451 91 F N 2.244 122.232 119.950 0.064 0.000 2.350 91 F HA 0.205 4.737 4.527 0.008 0.000 0.365 91 F C -0.246 175.615 175.800 0.102 0.000 1.122 91 F CA -1.307 56.706 58.000 0.021 0.000 1.139 91 F CB 0.435 39.396 39.000 -0.065 0.000 1.220 91 F HN -0.051 nan 8.300 nan 0.000 0.499 92 E N 4.697 124.960 120.200 0.106 0.000 2.383 92 E HA -0.011 4.342 4.350 0.004 0.000 0.264 92 E C 0.314 177.012 176.600 0.164 0.000 1.050 92 E CA -0.242 56.236 56.400 0.130 0.000 0.896 92 E CB 0.446 30.145 29.700 -0.002 0.000 0.982 92 E HN 0.731 nan 8.360 nan 0.000 0.424 93 Y N 2.230 122.629 120.300 0.164 0.000 2.081 93 Y HA -0.327 4.225 4.550 0.003 0.000 0.280 93 Y C 1.457 177.516 175.900 0.265 0.000 1.163 93 Y CA 2.402 60.676 58.100 0.290 0.000 1.135 93 Y CB -0.064 38.599 38.460 0.338 0.000 0.970 93 Y HN 0.612 nan 8.280 nan 0.000 0.498 94 E N 0.317 120.637 120.200 0.201 0.000 2.233 94 E HA -0.258 4.094 4.350 0.004 0.000 0.199 94 E C 2.022 178.637 176.600 0.026 0.000 1.004 94 E CA 1.624 58.138 56.400 0.190 0.000 0.819 94 E CB -0.288 29.420 29.700 0.014 0.000 0.738 94 E HN 0.451 nan 8.360 nan 0.000 0.478 95 K N -0.087 120.177 120.400 -0.228 0.000 2.209 95 K HA -0.106 4.217 4.320 0.004 0.000 0.204 95 K C 1.347 177.793 176.600 -0.258 0.000 1.048 95 K CA 0.883 56.898 56.287 -0.454 0.000 0.940 95 K CB -0.196 31.559 32.500 -1.240 0.000 0.729 95 K HN 0.146 nan 8.250 nan 0.000 0.451 96 F N 0.299 120.207 119.950 -0.069 0.000 2.333 96 F HA -0.173 4.357 4.527 0.005 0.000 0.300 96 F C 2.174 177.827 175.800 -0.246 0.000 1.083 96 F CA 0.447 58.357 58.000 -0.149 0.000 1.395 96 F CB -0.141 38.607 39.000 -0.420 0.000 1.056 96 F HN 0.127 nan 8.300 nan 0.000 0.529 97 A N -0.380 122.363 122.820 -0.128 0.000 2.125 97 A HA -0.180 4.143 4.320 0.004 0.000 0.219 97 A C 1.675 179.231 177.584 -0.046 0.000 1.156 97 A CA 1.801 53.681 52.037 -0.262 0.000 0.671 97 A CB -0.498 18.375 19.000 -0.212 0.000 0.794 97 A HN 0.238 nan 8.150 nan 0.000 0.459 98 D N -0.417 119.982 120.400 -0.001 0.000 2.271 98 D HA 0.051 4.693 4.640 0.004 0.000 0.206 98 D C 1.618 177.944 176.300 0.044 0.000 0.967 98 D CA 0.666 54.674 54.000 0.012 0.000 0.867 98 D CB -0.013 40.776 40.800 -0.018 0.000 0.960 98 D HN 0.484 nan 8.370 nan 0.000 0.509 99 L N -0.325 120.961 121.223 0.104 0.000 2.567 99 L HA 0.146 4.489 4.340 0.004 0.000 0.225 99 L C 0.499 177.450 176.870 0.135 0.000 1.119 99 L CA -0.183 54.742 54.840 0.141 0.000 0.871 99 L CB -0.007 42.195 42.059 0.238 0.000 1.036 99 L HN -0.117 nan 8.230 nan 0.000 0.459 100 F N 2.410 122.290 119.950 -0.117 0.000 2.515 100 F HA 0.151 4.679 4.527 0.003 0.000 0.353 100 F C 1.301 177.005 175.800 -0.159 0.000 1.213 100 F CA -0.869 57.003 58.000 -0.212 0.000 1.194 100 F CB 0.096 38.837 39.000 -0.432 0.000 1.488 100 F HN -0.067 nan 8.300 nan 0.000 0.619 101 T N 1.664 116.080 114.554 -0.229 0.000 3.054 101 T HA 0.359 4.712 4.350 0.004 0.000 0.255 101 T C 1.341 175.890 174.700 -0.251 0.000 1.035 101 T CA 0.247 62.200 62.100 -0.245 0.000 0.941 101 T CB -0.221 68.603 68.868 -0.073 0.000 1.026 101 T HN 1.013 nan 8.240 nan 0.000 0.533 102 A N 1.656 124.303 122.820 -0.288 0.000 2.744 102 A HA -0.301 4.022 4.320 0.004 0.000 0.300 102 A C 1.633 179.274 177.584 0.096 0.000 1.512 102 A CA 1.279 53.293 52.037 -0.039 0.000 0.851 102 A CB -1.921 16.979 19.000 -0.167 0.000 0.987 102 A HN 0.537 nan 8.150 nan 0.000 0.507 103 E N 0.035 120.271 120.200 0.060 0.000 2.172 103 E HA -0.250 4.103 4.350 0.004 0.000 0.213 103 E C 1.224 177.885 176.600 0.101 0.000 1.051 103 E CA 2.111 58.553 56.400 0.070 0.000 0.860 103 E CB -0.193 29.544 29.700 0.063 0.000 0.755 103 E HN 0.948 nan 8.360 nan 0.000 0.462 104 K N -0.736 119.747 120.400 0.138 0.000 2.681 104 K HA 0.076 4.399 4.320 0.004 0.000 0.211 104 K C -0.117 176.598 176.600 0.191 0.000 1.075 104 K CA -0.466 55.899 56.287 0.131 0.000 1.141 104 K CB 0.012 32.578 32.500 0.111 0.000 0.896 104 K HN 0.003 nan 8.250 nan 0.000 0.470 105 W N 2.766 124.052 121.300 -0.024 0.000 2.316 105 W HA 0.166 4.829 4.660 0.005 0.000 0.311 105 W C -0.626 175.771 176.519 -0.203 0.000 1.217 105 W CA -0.508 56.755 57.345 -0.136 0.000 1.199 105 W CB 0.792 30.184 29.460 -0.114 0.000 1.202 105 W HN 0.052 nan 8.180 nan 0.000 0.528 106 D N 8.572 128.550 120.400 -0.703 0.000 2.389 106 D HA 0.228 4.870 4.640 0.004 0.000 0.256 106 D C -1.574 174.051 176.300 -1.126 0.000 1.239 106 D CA -2.091 51.470 54.000 -0.731 0.000 0.925 106 D CB 2.133 42.726 40.800 -0.346 0.000 1.145 106 D HN 0.101 nan 8.370 nan 0.000 0.542 107 P HA -0.172 nan 4.420 nan 0.000 0.216 107 P C 1.210 178.199 177.300 -0.519 0.000 1.150 107 P CA 1.086 63.468 63.100 -1.196 0.000 0.837 107 P CB 0.569 31.595 31.700 -1.123 0.000 0.786 108 Q N -0.146 119.409 119.800 -0.407 0.000 2.170 108 Q HA -0.163 4.180 4.340 0.004 0.000 0.203 108 Q C 2.235 178.135 176.000 -0.165 0.000 0.976 108 Q CA 1.166 56.839 55.803 -0.218 0.000 0.858 108 Q CB -0.326 28.303 28.738 -0.182 0.000 0.907 108 Q HN 0.455 nan 8.270 nan 0.000 0.433 109 E N -0.480 119.602 120.200 -0.196 0.000 2.106 109 E HA -0.170 4.182 4.350 0.004 0.000 0.192 109 E C 1.588 178.161 176.600 -0.044 0.000 0.984 109 E CA 0.710 57.051 56.400 -0.099 0.000 0.806 109 E CB 0.003 29.664 29.700 -0.065 0.000 0.750 109 E HN 0.432 nan 8.360 nan 0.000 0.458 110 W N 0.904 121.974 121.300 -0.384 0.000 2.378 110 W HA -0.049 4.614 4.660 0.005 0.000 0.313 110 W C 2.556 178.599 176.519 -0.793 0.000 1.197 110 W CA 0.986 57.938 57.345 -0.656 0.000 1.304 110 W CB -1.123 28.126 29.460 -0.351 0.000 1.148 110 W HN 0.053 nan 8.180 nan 0.000 0.494 111 A N -0.296 122.515 122.820 -0.016 0.000 1.940 111 A HA -0.234 4.089 4.320 0.004 0.000 0.219 111 A C 1.956 179.539 177.584 -0.002 0.000 1.176 111 A CA 2.122 54.224 52.037 0.108 0.000 0.631 111 A CB -0.917 18.155 19.000 0.119 0.000 0.814 111 A HN 0.242 nan 8.150 nan 0.000 0.446 112 D N -0.332 120.027 120.400 -0.068 0.000 2.084 112 D HA -0.150 4.493 4.640 0.004 0.000 0.194 112 D C 1.913 178.168 176.300 -0.075 0.000 0.990 112 D CA 1.635 55.602 54.000 -0.054 0.000 0.826 112 D CB -0.185 40.578 40.800 -0.062 0.000 0.971 112 D HN 0.324 nan 8.370 nan 0.000 0.453 113 L N 0.106 121.215 121.223 -0.190 0.000 2.079 113 L HA -0.130 4.212 4.340 0.004 0.000 0.210 113 L C 2.147 178.953 176.870 -0.106 0.000 1.081 113 L CA 1.537 56.254 54.840 -0.206 0.000 0.752 113 L CB -0.855 40.991 42.059 -0.354 0.000 0.896 113 L HN 0.013 nan 8.230 nan 0.000 0.433 114 F N -0.444 119.522 119.950 0.026 0.000 2.259 114 F HA -0.100 4.429 4.527 0.004 0.000 0.298 114 F C 2.523 178.334 175.800 0.018 0.000 1.088 114 F CA 0.958 58.957 58.000 -0.001 0.000 1.358 114 F CB -0.324 38.666 39.000 -0.017 0.000 1.040 114 F HN 0.061 nan 8.300 nan 0.000 0.505 115 K N 1.372 121.879 120.400 0.179 0.000 2.025 115 K HA -0.156 4.167 4.320 0.004 0.000 0.207 115 K C 1.901 178.574 176.600 0.122 0.000 1.049 115 K CA 1.272 57.634 56.287 0.125 0.000 0.933 115 K CB -0.024 32.522 32.500 0.078 0.000 0.714 115 K HN 0.117 nan 8.250 nan 0.000 0.438 116 K N 0.055 120.511 120.400 0.094 0.000 2.097 116 K HA -0.099 4.223 4.320 0.004 0.000 0.206 116 K C 1.938 178.627 176.600 0.149 0.000 1.049 116 K CA 1.196 57.539 56.287 0.094 0.000 0.933 116 K CB -0.126 32.406 32.500 0.052 0.000 0.717 116 K HN 0.191 nan 8.250 nan 0.000 0.442 117 A N 0.593 123.527 122.820 0.190 0.000 2.248 117 A HA 0.090 4.413 4.320 0.004 0.000 0.210 117 A C 1.501 179.352 177.584 0.446 0.000 1.174 117 A CA 1.111 53.317 52.037 0.280 0.000 0.750 117 A CB -0.580 18.608 19.000 0.313 0.000 0.780 117 A HN 0.488 nan 8.150 nan 0.000 0.478 118 G N -2.309 106.722 108.800 0.384 0.000 2.176 118 G HA2 0.068 4.031 3.960 0.004 0.000 0.253 118 G HA3 0.068 4.031 3.960 0.004 0.000 0.253 118 G C 0.474 175.715 174.900 0.569 0.000 0.979 118 G CA 0.298 45.710 45.100 0.519 0.000 0.641 118 G HN 1.639 nan 8.290 nan 0.000 0.530 119 A N -0.226 122.704 122.820 0.184 0.000 2.445 119 A HA 0.662 4.985 4.320 0.004 0.000 0.242 119 A C 1.275 178.830 177.584 -0.048 0.000 1.075 119 A CA 0.818 52.663 52.037 -0.319 0.000 0.777 119 A CB 0.458 19.103 19.000 -0.592 0.000 1.013 119 A HN 0.144 nan 8.150 nan 0.000 0.493 120 K N 0.029 120.410 120.400 -0.031 0.000 2.360 120 K HA 0.171 4.494 4.320 0.004 0.000 0.196 120 K C -0.615 176.126 176.600 0.236 0.000 1.049 120 K CA 0.722 57.088 56.287 0.133 0.000 1.049 120 K CB 0.163 32.811 32.500 0.247 0.000 0.881 120 K HN 0.814 nan 8.250 nan 0.000 0.542 121 Y N -2.912 117.385 120.300 -0.005 0.000 2.597 121 Y HA 0.680 5.233 4.550 0.004 0.000 0.340 121 Y C -0.767 175.095 175.900 -0.064 0.000 1.097 121 Y CA -1.562 56.556 58.100 0.029 0.000 1.037 121 Y CB 1.250 39.821 38.460 0.185 0.000 1.305 121 Y HN -0.333 nan 8.280 nan 0.000 0.463 122 V N 3.350 123.350 119.914 0.143 0.000 2.709 122 V HA 0.543 4.666 4.120 0.004 0.000 0.308 122 V C -0.708 175.374 176.094 -0.021 0.000 1.062 122 V CA -0.882 61.387 62.300 -0.052 0.000 0.901 122 V CB 1.999 33.834 31.823 0.021 0.000 1.003 122 V HN 0.747 nan 8.190 nan 0.000 0.425 123 I N 5.996 126.510 120.570 -0.094 0.000 2.503 123 I HA 0.403 4.575 4.170 0.004 0.000 0.282 123 I C -2.745 173.412 176.117 0.067 0.000 1.059 123 I CA -1.586 59.656 61.300 -0.096 0.000 1.081 123 I CB 2.668 40.588 38.000 -0.133 0.000 1.210 123 I HN 0.425 nan 8.210 nan 0.000 0.450 124 P HA 0.218 nan 4.420 nan 0.000 0.287 124 P C -0.344 177.076 177.300 0.200 0.000 1.270 124 P CA -0.378 62.850 63.100 0.214 0.000 0.844 124 P CB 1.253 33.166 31.700 0.356 0.000 1.068 125 T N -1.583 113.019 114.554 0.080 0.000 2.769 125 T HA 0.134 4.487 4.350 0.004 0.000 0.293 125 T C 1.405 176.275 174.700 0.283 0.000 0.931 125 T CA 0.040 62.163 62.100 0.039 0.000 1.139 125 T CB -0.670 67.991 68.868 -0.345 0.000 0.881 125 T HN 0.538 nan 8.240 nan 0.000 0.532 126 T N -0.171 114.630 114.554 0.412 0.000 3.014 126 T HA 0.128 4.481 4.350 0.004 0.000 0.263 126 T C 0.522 175.556 174.700 0.558 0.000 1.078 126 T CA 0.184 62.567 62.100 0.471 0.000 1.135 126 T CB -0.032 69.064 68.868 0.380 0.000 0.895 126 T HN 0.724 nan 8.240 nan 0.000 0.480 127 K N 0.361 121.030 120.400 0.449 0.000 2.587 127 K HA 0.204 4.526 4.320 0.004 0.000 0.256 127 K C -1.568 175.144 176.600 0.187 0.000 0.974 127 K CA -0.715 55.748 56.287 0.292 0.000 0.855 127 K CB 1.456 34.096 32.500 0.233 0.000 1.292 127 K HN 0.312 nan 8.250 nan 0.000 0.444 128 H N 2.002 121.114 119.070 0.070 0.000 2.760 128 H HA 0.240 4.798 4.556 0.004 0.000 0.301 128 H C 0.729 175.916 175.328 -0.235 0.000 1.498 128 H CA -0.117 55.866 56.048 -0.109 0.000 1.525 128 H CB 1.022 30.656 29.762 -0.215 0.000 1.771 128 H HN 0.720 nan 8.280 nan 0.000 0.827 129 H N 0.201 118.820 119.070 -0.752 0.000 2.460 129 H HA -0.141 4.417 4.556 0.004 0.000 0.297 129 H C 1.188 175.935 175.328 -0.969 0.000 1.103 129 H CA 1.374 56.728 56.048 -1.157 0.000 1.292 129 H CB -0.477 27.998 29.762 -2.146 0.000 1.376 129 H HN 0.558 nan 8.280 nan 0.000 0.531 130 D N -0.389 119.885 120.400 -0.210 0.000 2.378 130 D HA 0.023 4.666 4.640 0.004 0.000 0.227 130 D C 1.726 178.280 176.300 0.424 0.000 1.012 130 D CA 0.743 54.910 54.000 0.278 0.000 0.905 130 D CB -0.627 40.532 40.800 0.600 0.000 0.895 130 D HN 0.407 nan 8.370 nan 0.000 0.532 131 G N -0.155 108.807 108.800 0.270 0.000 2.175 131 G HA2 -0.332 3.631 3.960 0.004 0.000 0.265 131 G HA3 -0.332 3.631 3.960 0.004 0.000 0.265 131 G C -0.023 175.146 174.900 0.449 0.000 0.979 131 G CA 0.270 45.599 45.100 0.381 0.000 0.663 131 G HN 0.493 nan 8.290 nan 0.000 0.533 132 F N 1.664 121.734 119.950 0.199 0.000 2.427 132 F HA 0.558 5.087 4.527 0.003 0.000 0.352 132 F C 0.742 176.497 175.800 -0.074 0.000 1.100 132 F CA -0.845 57.020 58.000 -0.225 0.000 1.191 132 F CB 0.626 39.278 39.000 -0.581 0.000 1.128 132 F HN 0.170 nan 8.300 nan 0.000 0.533 133 C N 7.519 126.284 119.300 -0.892 0.000 2.295 133 C HA 0.342 4.805 4.460 0.004 0.000 0.331 133 C C 0.945 175.605 174.990 -0.550 0.000 1.280 133 C CA -1.069 57.620 59.018 -0.548 0.000 1.746 133 C CB 0.483 27.748 27.740 -0.791 0.000 2.328 133 C HN 0.752 nan 8.230 nan 0.000 0.521 134 L N 2.354 123.594 121.223 0.028 0.000 2.779 134 L HA 0.225 4.568 4.340 0.004 0.000 0.239 134 L C -0.176 176.883 176.870 0.315 0.000 1.245 134 L CA 0.316 55.236 54.840 0.132 0.000 1.064 134 L CB -1.067 41.120 42.059 0.213 0.000 1.350 134 L HN 0.905 nan 8.230 nan 0.000 0.455 135 W N -2.260 119.052 121.300 0.021 0.000 3.074 135 W HA 0.608 5.275 4.660 0.011 0.000 0.332 135 W C 0.130 176.692 176.519 0.071 0.000 1.253 135 W CA -1.281 56.136 57.345 0.120 0.000 1.180 135 W CB 0.747 30.377 29.460 0.283 0.000 1.445 135 W HN -0.088 nan 8.180 nan 0.000 0.573 136 G N 2.049 110.917 108.800 0.113 0.000 3.316 136 G HA2 0.293 4.256 3.960 0.004 0.000 0.255 136 G HA3 0.293 4.256 3.960 0.004 0.000 0.255 136 G C 0.127 174.893 174.900 -0.223 0.000 0.880 136 G CA 0.197 45.243 45.100 -0.090 0.000 1.956 136 G HN 0.660 nan 8.290 nan 0.000 0.634 137 T N -0.228 113.888 114.554 -0.730 0.000 2.937 137 T HA 0.038 4.391 4.350 0.004 0.000 0.316 137 T C 1.667 176.180 174.700 -0.312 0.000 1.079 137 T CA 0.352 62.155 62.100 -0.494 0.000 1.131 137 T CB 0.478 68.908 68.868 -0.730 0.000 1.000 137 T HN 0.602 nan 8.240 nan 0.000 0.549 138 K N 2.921 123.053 120.400 -0.448 0.000 2.374 138 K HA 0.060 4.382 4.320 0.004 0.000 0.196 138 K C 0.593 176.863 176.600 -0.549 0.000 1.023 138 K CA 0.371 56.352 56.287 -0.510 0.000 1.103 138 K CB 0.084 32.260 32.500 -0.540 0.000 0.848 138 K HN 0.762 nan 8.250 nan 0.000 0.528 139 Y N 0.784 121.124 120.300 0.067 0.000 2.482 139 Y HA 0.156 4.708 4.550 0.005 0.000 0.270 139 Y C 0.680 176.749 175.900 0.281 0.000 1.152 139 Y CA -0.233 57.979 58.100 0.187 0.000 1.292 139 Y CB 1.098 39.670 38.460 0.187 0.000 1.070 139 Y HN 0.026 nan 8.280 nan 0.000 0.528 140 T N -1.127 113.565 114.554 0.229 0.000 2.942 140 T HA 0.137 4.490 4.350 0.004 0.000 0.327 140 T C -0.462 174.278 174.700 0.068 0.000 1.360 140 T CA -0.633 61.586 62.100 0.198 0.000 1.055 140 T CB 1.279 70.339 68.868 0.321 0.000 1.261 140 T HN -0.082 nan 8.240 nan 0.000 0.485 141 D N 1.501 121.953 120.400 0.087 0.000 2.355 141 D HA 0.114 4.756 4.640 0.004 0.000 0.218 141 D C 0.225 176.621 176.300 0.160 0.000 1.004 141 D CA 0.353 54.398 54.000 0.076 0.000 0.880 141 D CB 0.090 40.932 40.800 0.069 0.000 0.911 141 D HN 0.355 nan 8.370 nan 0.000 0.528 142 F N 2.766 122.705 119.950 -0.018 0.000 2.573 142 F HA 0.195 4.724 4.527 0.003 0.000 0.349 142 F C -0.096 175.528 175.800 -0.293 0.000 1.213 142 F CA -0.948 57.071 58.000 0.033 0.000 1.300 142 F CB -0.867 38.206 39.000 0.122 0.000 1.661 142 F HN -0.156 nan 8.300 nan 0.000 0.616 143 N N -1.691 116.756 118.700 -0.421 0.000 2.647 143 N HA 0.244 4.987 4.740 0.004 0.000 0.266 143 N C 0.224 175.430 175.510 -0.508 0.000 1.373 143 N CA -0.326 52.204 53.050 -0.867 0.000 0.807 143 N CB 0.851 39.010 38.487 -0.548 0.000 1.513 143 N HN -0.089 nan 8.380 nan 0.000 0.505 144 S N -1.180 114.268 115.700 -0.419 0.000 2.595 144 S HA -0.039 4.434 4.470 0.004 0.000 0.235 144 S C 1.059 175.657 174.600 -0.004 0.000 0.974 144 S CA 0.449 58.665 58.200 0.026 0.000 0.942 144 S CB -0.533 62.694 63.200 0.043 0.000 0.766 144 S HN 0.379 nan 8.310 nan 0.000 0.536 145 V N 1.350 121.237 119.914 -0.044 0.000 2.685 145 V HA 0.106 4.229 4.120 0.004 0.000 0.244 145 V C 2.359 178.453 176.094 0.001 0.000 1.054 145 V CA 1.149 63.442 62.300 -0.011 0.000 1.076 145 V CB -0.274 31.540 31.823 -0.014 0.000 0.725 145 V HN 0.449 nan 8.190 nan 0.000 0.467 146 K N -0.540 119.860 120.400 -0.000 0.000 2.361 146 K HA 0.148 4.470 4.320 0.004 0.000 0.196 146 K C 0.858 177.493 176.600 0.058 0.000 1.039 146 K CA 0.275 56.577 56.287 0.025 0.000 1.001 146 K CB 0.334 32.847 32.500 0.022 0.000 0.795 146 K HN 0.275 nan 8.250 nan 0.000 0.495 147 R N -0.659 119.898 120.500 0.094 0.000 3.151 147 R HA 0.318 4.661 4.340 0.004 0.000 0.231 147 R C 1.044 177.392 176.300 0.080 0.000 1.511 147 R CA -0.083 56.091 56.100 0.124 0.000 1.047 147 R CB -0.585 29.861 30.300 0.243 0.000 1.565 147 R HN 0.142 nan 8.270 nan 0.000 0.513 148 G N 1.764 110.590 108.800 0.043 0.000 2.738 148 G HA2 -0.342 3.620 3.960 0.004 0.000 0.391 148 G HA3 -0.342 3.620 3.960 0.004 0.000 0.391 148 G C -1.385 173.438 174.900 -0.129 0.000 1.049 148 G CA 1.250 46.313 45.100 -0.062 0.000 0.855 148 G HN 0.458 nan 8.290 nan 0.000 0.757 149 P HA -0.007 nan 4.420 nan 0.000 0.216 149 P C 0.494 177.740 177.300 -0.090 0.000 1.150 149 P CA 1.798 64.755 63.100 -0.238 0.000 0.843 149 P CB -0.036 31.434 31.700 -0.383 0.000 0.787 150 K N -0.894 119.478 120.400 -0.047 0.000 3.372 150 K HA -0.185 4.137 4.320 0.004 0.000 0.272 150 K C 0.035 176.640 176.600 0.007 0.000 1.037 150 K CA 0.691 56.973 56.287 -0.008 0.000 0.777 150 K CB -1.758 30.740 32.500 -0.004 0.000 1.347 150 K HN 0.427 nan 8.250 nan 0.000 0.460 151 R N 0.616 121.124 120.500 0.013 0.000 2.664 151 R HA 0.127 4.470 4.340 0.004 0.000 0.260 151 R C -1.887 174.463 176.300 0.083 0.000 1.062 151 R CA -0.700 55.436 56.100 0.061 0.000 0.902 151 R CB 1.219 31.569 30.300 0.083 0.000 1.258 151 R HN 0.086 nan 8.270 nan 0.000 0.465 152 D N 4.832 125.318 120.400 0.143 0.000 2.468 152 D HA 0.161 4.803 4.640 0.004 0.000 0.218 152 D C 1.038 177.474 176.300 0.228 0.000 1.155 152 D CA -0.261 53.857 54.000 0.196 0.000 0.924 152 D CB 0.625 41.573 40.800 0.248 0.000 1.029 152 D HN 0.559 nan 8.370 nan 0.000 0.515 153 L N 2.604 123.934 121.223 0.178 0.000 2.012 153 L HA -0.181 4.161 4.340 0.004 0.000 0.210 153 L C 2.430 179.488 176.870 0.313 0.000 1.073 153 L CA 0.701 55.652 54.840 0.184 0.000 0.748 153 L CB -0.554 41.453 42.059 -0.087 0.000 0.891 153 L HN 0.265 nan 8.230 nan 0.000 0.431 154 V N 0.655 120.716 119.914 0.245 0.000 2.252 154 V HA -0.270 3.853 4.120 0.004 0.000 0.249 154 V C 2.684 178.696 176.094 -0.138 0.000 1.056 154 V CA 2.259 64.653 62.300 0.156 0.000 1.022 154 V CB -1.475 30.385 31.823 0.062 0.000 0.641 154 V HN 0.588 nan 8.190 nan 0.000 0.445 155 G N -0.411 108.253 108.800 -0.228 0.000 2.446 155 G HA2 -0.263 3.700 3.960 0.004 0.000 0.217 155 G HA3 -0.263 3.700 3.960 0.004 0.000 0.217 155 G C 1.223 176.093 174.900 -0.049 0.000 1.168 155 G CA 1.096 46.078 45.100 -0.197 0.000 0.771 155 G HN 0.521 nan 8.290 nan 0.000 0.551 156 D N -0.190 120.271 120.400 0.102 0.000 2.219 156 D HA -0.047 4.596 4.640 0.004 0.000 0.205 156 D C 2.252 178.557 176.300 0.008 0.000 0.970 156 D CA 0.323 54.362 54.000 0.066 0.000 0.851 156 D CB -0.029 40.853 40.800 0.137 0.000 0.943 156 D HN 0.271 nan 8.370 nan 0.000 0.488 157 L N 0.306 121.624 121.223 0.159 0.000 2.270 157 L HA 0.185 4.527 4.340 0.004 0.000 0.210 157 L C 1.967 178.777 176.870 -0.099 0.000 1.104 157 L CA 0.899 55.846 54.840 0.178 0.000 0.804 157 L CB -0.467 41.924 42.059 0.554 0.000 0.937 157 L HN -0.075 nan 8.230 nan 0.000 0.450 158 A N -0.440 122.079 122.820 -0.502 0.000 1.930 158 A HA -0.161 4.162 4.320 0.004 0.000 0.217 158 A C 2.251 179.553 177.584 -0.470 0.000 1.175 158 A CA 1.526 52.880 52.037 -1.137 0.000 0.627 158 A CB -0.362 17.743 19.000 -1.491 0.000 0.815 158 A HN 0.469 nan 8.150 nan 0.000 0.443 159 K N -0.049 120.198 120.400 -0.256 0.000 2.026 159 K HA -0.053 4.270 4.320 0.004 0.000 0.208 159 K C 2.359 178.893 176.600 -0.110 0.000 1.048 159 K CA 1.163 57.367 56.287 -0.139 0.000 0.929 159 K CB -0.359 32.086 32.500 -0.091 0.000 0.713 159 K HN 0.410 nan 8.250 nan 0.000 0.439 160 A N 1.316 124.070 122.820 -0.109 0.000 1.858 160 A HA -0.128 4.195 4.320 0.004 0.000 0.216 160 A C 2.444 180.026 177.584 -0.004 0.000 1.190 160 A CA 1.513 53.506 52.037 -0.074 0.000 0.617 160 A CB -0.842 18.090 19.000 -0.113 0.000 0.827 160 A HN 0.073 nan 8.150 nan 0.000 0.443 161 V N -0.083 119.864 119.914 0.054 0.000 2.490 161 V HA -0.269 3.854 4.120 0.004 0.000 0.250 161 V C 2.667 178.805 176.094 0.073 0.000 1.061 161 V CA 2.317 64.703 62.300 0.144 0.000 1.064 161 V CB -0.830 31.167 31.823 0.291 0.000 0.670 161 V HN 0.514 nan 8.190 nan 0.000 0.461 162 R N -0.507 119.993 120.500 -0.001 0.000 2.090 162 R HA -0.086 4.256 4.340 0.004 0.000 0.228 162 R C 2.371 178.664 176.300 -0.012 0.000 1.110 162 R CA 1.030 57.123 56.100 -0.011 0.000 0.973 162 R CB -0.226 30.043 30.300 -0.051 0.000 0.869 162 R HN 0.464 nan 8.270 nan 0.000 0.440 163 E N 0.767 120.954 120.200 -0.023 0.000 2.085 163 E HA -0.161 4.192 4.350 0.004 0.000 0.194 163 E C 1.776 178.371 176.600 -0.008 0.000 0.994 163 E CA 1.425 57.811 56.400 -0.023 0.000 0.801 163 E CB -0.240 29.438 29.700 -0.036 0.000 0.743 163 E HN 0.323 nan 8.360 nan 0.000 0.453 164 A N 0.159 122.984 122.820 0.008 0.000 2.248 164 A HA 0.160 4.483 4.320 0.004 0.000 0.210 164 A C 1.636 179.235 177.584 0.025 0.000 1.174 164 A CA 1.163 53.213 52.037 0.022 0.000 0.750 164 A CB -0.568 18.462 19.000 0.050 0.000 0.780 164 A HN 0.298 nan 8.150 nan 0.000 0.478 165 G N -1.554 107.256 108.800 0.017 0.000 2.147 165 G HA2 -0.214 3.748 3.960 0.004 0.000 0.244 165 G HA3 -0.214 3.748 3.960 0.004 0.000 0.244 165 G C -0.055 174.857 174.900 0.019 0.000 1.005 165 G CA 0.466 45.572 45.100 0.010 0.000 0.713 165 G HN 0.478 nan 8.290 nan 0.000 0.515 166 L N -0.051 121.200 121.223 0.046 0.000 2.331 166 L HA 0.627 4.970 4.340 0.004 0.000 0.275 166 L C 0.959 177.870 176.870 0.069 0.000 1.022 166 L CA -1.384 53.498 54.840 0.070 0.000 0.812 166 L CB 1.124 43.256 42.059 0.122 0.000 1.257 166 L HN -0.023 nan 8.230 nan 0.000 0.435 167 R N 1.411 121.927 120.500 0.027 0.000 2.543 167 R HA 0.229 4.571 4.340 0.004 0.000 0.277 167 R C -0.945 175.473 176.300 0.196 0.000 1.074 167 R CA -0.021 56.040 56.100 -0.064 0.000 1.076 167 R CB 0.528 30.547 30.300 -0.468 0.000 0.993 167 R HN 0.327 nan 8.270 nan 0.000 0.459 168 F N 0.717 120.692 119.950 0.041 0.000 2.493 168 F HA 0.574 5.103 4.527 0.003 0.000 0.329 168 F C 0.036 175.954 175.800 0.197 0.000 1.126 168 F CA -0.361 57.719 58.000 0.132 0.000 0.937 168 F CB 1.734 40.800 39.000 0.109 0.000 1.146 168 F HN 0.553 nan 8.300 nan 0.000 0.442 169 G N 3.312 111.921 108.800 -0.319 0.000 2.816 169 G HA2 0.659 4.621 3.960 0.004 0.000 0.288 169 G HA3 0.659 4.621 3.960 0.004 0.000 0.288 169 G C -1.782 172.835 174.900 -0.472 0.000 1.334 169 G CA -0.694 44.318 45.100 -0.147 0.000 0.978 169 G HN 0.976 nan 8.290 nan 0.000 0.493 170 V N -2.245 117.623 119.914 -0.077 0.000 2.789 170 V HA 0.714 4.837 4.120 0.004 0.000 0.311 170 V C -1.089 175.148 176.094 0.239 0.000 1.073 170 V CA -1.271 61.028 62.300 -0.002 0.000 0.921 170 V CB 1.226 33.081 31.823 0.053 0.000 1.009 170 V HN 0.837 nan 8.190 nan 0.000 0.426 171 Y N 4.399 124.797 120.300 0.163 0.000 2.334 171 Y HA 0.753 5.305 4.550 0.004 0.000 0.328 171 Y C -1.255 174.832 175.900 0.311 0.000 1.130 171 Y CA -0.805 57.467 58.100 0.286 0.000 1.163 171 Y CB 1.798 40.394 38.460 0.226 0.000 1.207 171 Y HN 0.859 nan 8.280 nan 0.000 0.471 172 Y N 4.058 124.153 120.300 -0.342 0.000 2.401 172 Y HA 0.288 4.839 4.550 0.003 0.000 0.330 172 Y C -0.904 174.843 175.900 -0.256 0.000 1.071 172 Y CA -0.876 57.175 58.100 -0.081 0.000 1.049 172 Y CB 1.817 40.318 38.460 0.068 0.000 1.239 172 Y HN 0.607 nan 8.280 nan 0.000 0.437 173 S N 4.309 119.592 115.700 -0.695 0.000 3.517 173 S HA 0.210 4.683 4.470 0.004 0.000 0.284 173 S C 1.149 175.522 174.600 -0.379 0.000 1.260 173 S CA 0.575 58.526 58.200 -0.414 0.000 0.975 173 S CB -0.623 62.431 63.200 -0.243 0.000 1.540 173 S HN 1.046 nan 8.310 nan 0.000 0.506 174 G N 3.169 111.930 108.800 -0.064 0.000 2.403 174 G HA2 -0.027 3.936 3.960 0.004 0.000 0.216 174 G HA3 -0.027 3.936 3.960 0.004 0.000 0.216 174 G C 1.328 176.191 174.900 -0.062 0.000 1.154 174 G CA 0.530 45.660 45.100 0.050 0.000 0.784 174 G HN 0.707 nan 8.290 nan 0.000 0.538 175 G N -0.276 108.487 108.800 -0.062 0.000 2.448 175 G HA2 0.240 4.203 3.960 0.004 0.000 0.218 175 G HA3 0.240 4.203 3.960 0.004 0.000 0.218 175 G C 0.529 175.307 174.900 -0.203 0.000 1.135 175 G CA 0.140 45.181 45.100 -0.098 0.000 0.784 175 G HN 0.361 nan 8.290 nan 0.000 0.543 176 L N 0.038 121.092 121.223 -0.282 0.000 2.381 176 L HA 0.525 4.868 4.340 0.004 0.000 0.268 176 L C -1.658 174.959 176.870 -0.421 0.000 0.997 176 L CA -0.880 53.698 54.840 -0.437 0.000 0.818 176 L CB 2.751 44.368 42.059 -0.737 0.000 1.310 176 L HN -0.103 nan 8.230 nan 0.000 0.416 177 D N 1.592 121.745 120.400 -0.413 0.000 2.354 177 D HA 0.115 4.758 4.640 0.004 0.000 0.230 177 D C -0.032 176.287 176.300 0.032 0.000 1.361 177 D CA -0.356 53.551 54.000 -0.155 0.000 0.992 177 D CB 0.904 41.794 40.800 0.148 0.000 1.409 177 D HN 0.362 nan 8.370 nan 0.000 0.573 178 W N 2.760 124.094 121.300 0.057 0.000 2.848 178 W HA 0.045 4.706 4.660 0.003 0.000 0.241 178 W C 1.613 178.149 176.519 0.029 0.000 1.289 178 W CA -0.137 57.208 57.345 -0.001 0.000 1.396 178 W CB -0.334 29.088 29.460 -0.063 0.000 1.138 178 W HN 0.351 nan 8.180 nan 0.000 0.677 179 R N -0.370 120.292 120.500 0.270 0.000 2.280 179 R HA -0.048 4.295 4.340 0.004 0.000 0.207 179 R C 0.795 176.963 176.300 -0.220 0.000 1.043 179 R CA 0.693 56.802 56.100 0.015 0.000 1.006 179 R CB -0.776 29.515 30.300 -0.015 0.000 0.885 179 R HN 0.204 nan 8.270 nan 0.000 0.467 180 F N -0.036 119.898 119.950 -0.026 0.000 2.653 180 F HA 0.132 4.664 4.527 0.007 0.000 0.304 180 F C 0.923 176.685 175.800 -0.064 0.000 1.092 180 F CA -0.183 57.770 58.000 -0.078 0.000 1.279 180 F CB 0.484 39.374 39.000 -0.184 0.000 1.044 180 F HN -0.177 nan 8.300 nan 0.000 0.564 181 T N -4.466 110.151 114.554 0.105 0.000 2.865 181 T HA 0.490 4.843 4.350 0.004 0.000 0.294 181 T C 0.570 175.267 174.700 -0.006 0.000 1.119 181 T CA 0.104 62.229 62.100 0.043 0.000 1.007 181 T CB 2.042 70.936 68.868 0.044 0.000 1.225 181 T HN -0.028 nan 8.240 nan 0.000 0.515 182 T N -2.948 111.580 114.554 -0.043 0.000 2.980 182 T HA 0.312 4.665 4.350 0.004 0.000 0.252 182 T C 0.312 174.945 174.700 -0.112 0.000 0.962 182 T CA -0.010 62.049 62.100 -0.068 0.000 0.932 182 T CB -0.022 68.817 68.868 -0.048 0.000 1.188 182 T HN 0.606 nan 8.240 nan 0.000 0.500 183 E N 4.132 124.266 120.200 -0.110 0.000 2.313 183 E HA 0.449 4.801 4.350 0.004 0.000 0.276 183 E C -2.424 174.032 176.600 -0.241 0.000 1.031 183 E CA -2.373 53.943 56.400 -0.139 0.000 0.857 183 E CB 1.041 30.694 29.700 -0.078 0.000 1.040 183 E HN 0.277 nan 8.360 nan 0.000 0.408 184 P HA 0.189 nan 4.420 nan 0.000 0.278 184 P C -0.539 176.534 177.300 -0.378 0.000 1.258 184 P CA -0.491 62.368 63.100 -0.402 0.000 0.811 184 P CB 0.769 32.242 31.700 -0.378 0.000 1.063 185 I N 2.406 122.724 120.570 -0.420 0.000 2.352 185 I HA 0.201 4.373 4.170 0.004 0.000 0.290 185 I C 1.744 177.476 176.117 -0.641 0.000 1.036 185 I CA 0.050 61.048 61.300 -0.503 0.000 1.336 185 I CB 0.363 38.046 38.000 -0.530 0.000 1.407 185 I HN 0.451 nan 8.210 nan 0.000 0.497 186 R N 4.342 124.473 120.500 -0.614 0.000 2.287 186 R HA 0.214 4.556 4.340 0.004 0.000 0.197 186 R C -0.651 175.156 176.300 -0.822 0.000 0.900 186 R CA 0.340 55.912 56.100 -0.880 0.000 1.052 186 R CB 0.648 30.425 30.300 -0.872 0.000 1.117 186 R HN 0.485 nan 8.270 nan 0.000 0.568 187 Y N -1.367 118.876 120.300 -0.095 0.000 2.562 187 Y HA 0.288 4.841 4.550 0.005 0.000 0.345 187 Y C -2.007 173.897 175.900 0.005 0.000 1.045 187 Y CA -2.792 55.389 58.100 0.134 0.000 1.028 187 Y CB 1.392 39.948 38.460 0.160 0.000 1.297 187 Y HN -0.231 nan 8.280 nan 0.000 0.463 188 P HA -0.218 nan 4.420 nan 0.000 0.217 188 P C 0.683 178.039 177.300 0.093 0.000 1.158 188 P CA 2.039 65.276 63.100 0.229 0.000 0.887 188 P CB 0.344 32.172 31.700 0.214 0.000 0.792 189 E N -0.809 119.463 120.200 0.120 0.000 2.273 189 E HA -0.190 4.163 4.350 0.004 0.000 0.198 189 E C 1.599 178.220 176.600 0.034 0.000 1.002 189 E CA 1.156 57.612 56.400 0.093 0.000 0.828 189 E CB -0.946 28.825 29.700 0.119 0.000 0.747 189 E HN 0.322 nan 8.360 nan 0.000 0.491 190 D N 0.013 120.382 120.400 -0.052 0.000 2.182 190 D HA -0.127 4.516 4.640 0.004 0.000 0.201 190 D C 1.529 177.547 176.300 -0.470 0.000 0.986 190 D CA 0.645 54.434 54.000 -0.352 0.000 0.847 190 D CB -0.118 40.495 40.800 -0.312 0.000 0.942 190 D HN 0.207 nan 8.370 nan 0.000 0.467 191 L N 0.676 121.762 121.223 -0.229 0.000 2.450 191 L HA -0.123 4.219 4.340 0.004 0.000 0.224 191 L C 2.062 178.863 176.870 -0.116 0.000 1.149 191 L CA 0.834 55.583 54.840 -0.153 0.000 0.816 191 L CB -0.281 41.752 42.059 -0.044 0.000 0.932 191 L HN 0.074 nan 8.230 nan 0.000 0.449 192 S N -1.281 114.366 115.700 -0.087 0.000 2.501 192 S HA -0.096 4.377 4.470 0.004 0.000 0.220 192 S C 1.410 176.053 174.600 0.072 0.000 0.997 192 S CA 0.369 58.584 58.200 0.024 0.000 0.919 192 S CB -0.115 63.146 63.200 0.101 0.000 0.778 192 S HN 0.642 nan 8.310 nan 0.000 0.523 193 Y N -0.531 119.759 120.300 -0.016 0.000 2.425 193 Y HA 0.568 5.120 4.550 0.004 0.000 0.261 193 Y C 0.296 176.176 175.900 -0.033 0.000 1.084 193 Y CA -1.133 56.953 58.100 -0.023 0.000 1.248 193 Y CB 0.183 38.633 38.460 -0.016 0.000 1.270 193 Y HN 0.087 nan 8.280 nan 0.000 0.524 194 I N 4.494 124.800 120.570 -0.440 0.000 2.241 194 I HA 0.363 4.535 4.170 0.004 0.000 0.294 194 I C -0.416 175.609 176.117 -0.153 0.000 1.145 194 I CA -0.097 61.048 61.300 -0.259 0.000 1.261 194 I CB -0.077 37.711 38.000 -0.354 0.000 1.475 194 I HN 0.166 nan 8.210 nan 0.000 0.533 195 R N 4.814 125.246 120.500 -0.113 0.000 2.781 195 R HA 0.385 4.728 4.340 0.004 0.000 0.269 195 R C -2.124 174.065 176.300 -0.186 0.000 1.025 195 R CA -1.661 54.345 56.100 -0.157 0.000 0.914 195 R CB 0.837 31.051 30.300 -0.143 0.000 1.236 195 R HN -0.022 nan 8.270 nan 0.000 0.465 196 P HA -0.095 nan 4.420 nan 0.000 0.215 196 P C -0.085 177.108 177.300 -0.179 0.000 1.153 196 P CA 1.149 64.021 63.100 -0.381 0.000 0.853 196 P CB 0.287 31.308 31.700 -1.132 0.000 0.788 197 N N -3.269 115.328 118.700 -0.172 0.000 2.946 197 N HA -0.143 4.600 4.740 0.004 0.000 0.223 197 N C 0.293 175.719 175.510 -0.139 0.000 0.850 197 N CA 1.988 54.968 53.050 -0.116 0.000 1.057 197 N CB -2.287 36.158 38.487 -0.070 0.000 1.020 197 N HN 0.366 nan 8.380 nan 0.000 0.616 198 T N -2.938 111.567 114.554 -0.081 0.000 2.847 198 T HA 0.436 4.788 4.350 0.004 0.000 0.279 198 T C 1.293 175.930 174.700 -0.105 0.000 0.984 198 T CA -0.385 61.670 62.100 -0.074 0.000 0.988 198 T CB 0.727 69.643 68.868 0.080 0.000 1.040 198 T HN 0.108 nan 8.240 nan 0.000 0.528 199 Y N -0.060 120.275 120.300 0.059 0.000 2.163 199 Y HA -0.042 4.510 4.550 0.003 0.000 0.288 199 Y C 2.902 178.829 175.900 0.047 0.000 1.136 199 Y CA 1.674 59.799 58.100 0.042 0.000 1.147 199 Y CB -0.239 38.239 38.460 0.031 0.000 0.987 199 Y HN 0.885 nan 8.280 nan 0.000 0.509 200 E N -0.134 120.206 120.200 0.233 0.000 2.086 200 E HA -0.375 3.978 4.350 0.004 0.000 0.205 200 E C 2.069 178.745 176.600 0.128 0.000 1.027 200 E CA 2.024 58.535 56.400 0.184 0.000 0.830 200 E CB -0.572 29.253 29.700 0.209 0.000 0.751 200 E HN 0.583 nan 8.360 nan 0.000 0.456 201 Y N 0.572 120.833 120.300 -0.066 0.000 2.165 201 Y HA -0.200 4.352 4.550 0.003 0.000 0.286 201 Y C 2.145 177.956 175.900 -0.147 0.000 1.155 201 Y CA 1.815 59.740 58.100 -0.293 0.000 1.164 201 Y CB -0.586 37.515 38.460 -0.598 0.000 0.978 201 Y HN 0.189 nan 8.280 nan 0.000 0.513 202 A N -0.062 122.682 122.820 -0.127 0.000 1.940 202 A HA -0.204 4.119 4.320 0.004 0.000 0.219 202 A C 1.920 179.464 177.584 -0.066 0.000 1.176 202 A CA 2.064 54.012 52.037 -0.148 0.000 0.631 202 A CB -0.800 18.204 19.000 0.008 0.000 0.814 202 A HN 0.513 nan 8.150 nan 0.000 0.446 203 D N -1.935 118.468 120.400 0.005 0.000 2.144 203 D HA -0.120 4.523 4.640 0.004 0.000 0.200 203 D C 1.655 177.971 176.300 0.027 0.000 0.978 203 D CA 1.353 55.384 54.000 0.051 0.000 0.833 203 D CB -0.408 40.431 40.800 0.065 0.000 0.961 203 D HN 0.596 nan 8.370 nan 0.000 0.470 204 Y N 1.646 121.830 120.300 -0.194 0.000 2.114 204 Y HA -0.207 4.344 4.550 0.003 0.000 0.284 204 Y C 2.240 177.987 175.900 -0.255 0.000 1.143 204 Y CA 1.914 59.882 58.100 -0.220 0.000 1.135 204 Y CB -0.535 37.812 38.460 -0.187 0.000 0.980 204 Y HN -0.050 nan 8.280 nan 0.000 0.499 205 A N -0.175 122.393 122.820 -0.419 0.000 1.873 205 A HA -0.303 4.019 4.320 0.004 0.000 0.218 205 A C 2.207 179.767 177.584 -0.041 0.000 1.193 205 A CA 1.998 53.808 52.037 -0.378 0.000 0.629 205 A CB -1.810 16.699 19.000 -0.818 0.000 0.826 205 A HN 0.749 nan 8.150 nan 0.000 0.447 206 Y N 0.953 121.287 120.300 0.055 0.000 2.128 206 Y HA -0.239 4.313 4.550 0.003 0.000 0.284 206 Y C 2.260 178.082 175.900 -0.129 0.000 1.154 206 Y CA 2.410 60.572 58.100 0.104 0.000 1.149 206 Y CB -0.235 38.261 38.460 0.061 0.000 0.976 206 Y HN 0.283 nan 8.280 nan 0.000 0.505 207 K N -0.208 120.041 120.400 -0.251 0.000 2.097 207 K HA -0.202 4.121 4.320 0.004 0.000 0.206 207 K C 2.109 178.442 176.600 -0.445 0.000 1.049 207 K CA 1.758 57.740 56.287 -0.507 0.000 0.933 207 K CB -0.249 31.741 32.500 -0.850 0.000 0.717 207 K HN 0.540 nan 8.250 nan 0.000 0.442 208 Q N 0.376 119.938 119.800 -0.396 0.000 2.123 208 Q HA -0.070 4.273 4.340 0.004 0.000 0.199 208 Q C 2.187 178.063 176.000 -0.207 0.000 0.966 208 Q CA 0.910 56.637 55.803 -0.125 0.000 0.845 208 Q CB 0.125 28.813 28.738 -0.084 0.000 0.907 208 Q HN 0.092 nan 8.270 nan 0.000 0.439 209 V N 0.728 120.410 119.914 -0.388 0.000 2.453 209 V HA -0.223 3.900 4.120 0.004 0.000 0.247 209 V C 2.222 178.154 176.094 -0.271 0.000 1.048 209 V CA 1.103 63.192 62.300 -0.351 0.000 1.049 209 V CB -0.312 31.365 31.823 -0.243 0.000 0.672 209 V HN 0.404 nan 8.190 nan 0.000 0.457 210 M N -0.398 118.982 119.600 -0.366 0.000 2.108 210 M HA -0.202 4.280 4.480 0.004 0.000 0.261 210 M C 2.167 178.391 176.300 -0.127 0.000 1.066 210 M CA 1.740 56.838 55.300 -0.337 0.000 1.107 210 M CB -1.103 31.147 32.600 -0.583 0.000 1.356 210 M HN 0.463 nan 8.290 nan 0.000 0.406 211 E N 0.389 120.554 120.200 -0.059 0.000 2.058 211 E HA -0.193 4.159 4.350 0.004 0.000 0.194 211 E C 2.136 178.685 176.600 -0.084 0.000 0.997 211 E CA 1.155 57.592 56.400 0.061 0.000 0.801 211 E CB -0.040 29.867 29.700 0.346 0.000 0.746 211 E HN 0.441 nan 8.360 nan 0.000 0.450 212 L N 0.142 121.255 121.223 -0.183 0.000 2.042 212 L HA -0.210 4.132 4.340 0.004 0.000 0.210 212 L C 2.536 179.384 176.870 -0.037 0.000 1.076 212 L CA 0.836 55.556 54.840 -0.200 0.000 0.749 212 L CB -0.432 41.474 42.059 -0.255 0.000 0.893 212 L HN 0.115 nan 8.230 nan 0.000 0.432 213 V N -0.309 119.597 119.914 -0.012 0.000 2.295 213 V HA -0.294 3.828 4.120 0.004 0.000 0.246 213 V C 2.152 178.307 176.094 0.101 0.000 1.049 213 V CA 1.939 64.306 62.300 0.111 0.000 1.024 213 V CB -0.526 31.410 31.823 0.189 0.000 0.648 213 V HN 0.432 nan 8.190 nan 0.000 0.447 214 D N 0.150 120.586 120.400 0.060 0.000 2.097 214 D HA -0.106 4.537 4.640 0.004 0.000 0.195 214 D C 2.144 178.387 176.300 -0.095 0.000 0.989 214 D CA 1.311 55.330 54.000 0.032 0.000 0.827 214 D CB -0.241 40.589 40.800 0.051 0.000 0.966 214 D HN 0.346 nan 8.370 nan 0.000 0.456 215 L N -1.079 119.978 121.223 -0.277 0.000 2.109 215 L HA -0.116 4.226 4.340 0.004 0.000 0.207 215 L C 1.585 178.077 176.870 -0.631 0.000 1.086 215 L CA 1.077 55.557 54.840 -0.600 0.000 0.760 215 L CB -0.250 41.120 42.059 -1.149 0.000 0.910 215 L HN 0.117 nan 8.230 nan 0.000 0.437 216 Y N -2.442 117.891 120.300 0.054 0.000 2.471 216 Y HA 0.274 4.826 4.550 0.004 0.000 0.249 216 Y C 0.516 176.493 175.900 0.128 0.000 1.116 216 Y CA -1.048 57.101 58.100 0.082 0.000 1.240 216 Y CB 0.606 39.150 38.460 0.140 0.000 1.251 216 Y HN -0.179 nan 8.280 nan 0.000 0.527 217 L N 2.381 123.736 121.223 0.220 0.000 4.035 217 L HA -0.197 4.146 4.340 0.004 0.000 0.490 217 L C -2.715 174.378 176.870 0.372 0.000 1.163 217 L CA -0.604 54.384 54.840 0.246 0.000 0.680 217 L CB -1.228 40.874 42.059 0.071 0.000 1.409 217 L HN -0.032 nan 8.230 nan 0.000 0.786 218 P HA 0.071 nan 4.420 nan 0.000 0.269 218 P C 0.548 178.224 177.300 0.628 0.000 1.217 218 P CA 0.013 63.419 63.100 0.509 0.000 0.783 218 P CB 0.486 32.408 31.700 0.369 0.000 0.898 219 D N -0.458 120.250 120.400 0.514 0.000 2.317 219 D HA 0.034 4.676 4.640 0.004 0.000 0.211 219 D C 0.165 176.823 176.300 0.597 0.000 0.966 219 D CA 1.102 55.416 54.000 0.524 0.000 0.876 219 D CB 0.261 41.175 40.800 0.190 0.000 0.927 219 D HN 0.073 nan 8.370 nan 0.000 0.519 220 V N 1.238 121.445 119.914 0.488 0.000 2.777 220 V HA 0.280 4.403 4.120 0.004 0.000 0.306 220 V C -0.491 175.802 176.094 0.331 0.000 1.112 220 V CA -0.749 61.821 62.300 0.450 0.000 0.917 220 V CB 2.878 34.983 31.823 0.470 0.000 1.018 220 V HN -0.119 nan 8.190 nan 0.000 0.426 221 L N 3.542 124.927 121.223 0.269 0.000 2.277 221 L HA 0.436 4.779 4.340 0.004 0.000 0.284 221 L C -1.167 175.910 176.870 0.345 0.000 1.028 221 L CA -0.059 54.921 54.840 0.232 0.000 0.835 221 L CB 1.211 43.320 42.059 0.083 0.000 1.215 221 L HN 0.753 nan 8.230 nan 0.000 0.425 222 W N 5.107 126.465 121.300 0.095 0.000 2.298 222 W HA 0.298 4.960 4.660 0.004 0.000 0.327 222 W C 0.297 176.651 176.519 -0.275 0.000 0.988 222 W CA -0.364 56.979 57.345 -0.003 0.000 1.448 222 W CB 1.084 30.621 29.460 0.128 0.000 1.243 222 W HN 0.434 nan 8.180 nan 0.000 0.388 223 N N 2.986 121.326 118.700 -0.600 0.000 2.445 223 N HA 0.200 4.943 4.740 0.004 0.000 0.264 223 N C -1.112 174.087 175.510 -0.518 0.000 1.227 223 N CA 0.317 52.923 53.050 -0.739 0.000 0.963 223 N CB 0.996 38.482 38.487 -1.668 0.000 1.188 223 N HN 0.317 nan 8.380 nan 0.000 0.491 224 D N 0.978 121.185 120.400 -0.323 0.000 2.601 224 D HA 0.356 4.999 4.640 0.004 0.000 0.230 224 D C -0.313 175.960 176.300 -0.045 0.000 1.106 224 D CA -0.152 53.795 54.000 -0.088 0.000 0.873 224 D CB 0.848 41.736 40.800 0.147 0.000 1.515 224 D HN 0.506 nan 8.370 nan 0.000 0.468 225 M N 0.886 120.497 119.600 0.017 0.000 2.653 225 M HA -0.114 4.368 4.480 0.004 0.000 0.203 225 M C 0.588 176.885 176.300 -0.004 0.000 0.502 225 M CA 1.189 56.496 55.300 0.011 0.000 0.601 225 M CB -2.592 29.982 32.600 -0.045 0.000 2.228 225 M HN 0.868 nan 8.290 nan 0.000 0.711 226 G N -0.421 108.378 108.800 -0.003 0.000 2.860 226 G HA2 -0.189 3.774 3.960 0.004 0.000 0.553 226 G HA3 -0.189 3.774 3.960 0.004 0.000 0.553 226 G C -0.719 174.299 174.900 0.197 0.000 1.439 226 G CA -0.115 45.035 45.100 0.084 0.000 0.879 226 G HN 0.733 nan 8.290 nan 0.000 0.545 227 W N 0.986 122.344 121.300 0.096 0.000 2.606 227 W HA 0.559 5.222 4.660 0.005 0.000 0.332 227 W C -2.186 174.413 176.519 0.133 0.000 1.052 227 W CA -2.035 55.408 57.345 0.163 0.000 1.223 227 W CB 1.934 31.557 29.460 0.271 0.000 1.383 227 W HN 0.508 nan 8.180 nan 0.000 0.524 228 P HA -0.119 nan 4.420 nan 0.000 0.258 228 P C 0.601 177.949 177.300 0.080 0.000 1.172 228 P CA 0.855 63.893 63.100 -0.104 0.000 0.762 228 P CB 0.616 32.204 31.700 -0.187 0.000 0.764 229 E N 3.785 124.029 120.200 0.074 0.000 2.086 229 E HA -0.262 4.091 4.350 0.004 0.000 0.200 229 E C 1.231 177.898 176.600 0.111 0.000 1.012 229 E CA 1.822 58.284 56.400 0.103 0.000 0.812 229 E CB -0.261 29.470 29.700 0.052 0.000 0.743 229 E HN 0.362 nan 8.360 nan 0.000 0.453 230 K N -1.467 118.957 120.400 0.041 0.000 2.442 230 K HA -0.044 4.278 4.320 0.004 0.000 0.198 230 K C 1.619 178.305 176.600 0.144 0.000 1.044 230 K CA 0.917 57.236 56.287 0.054 0.000 0.948 230 K CB 0.023 32.459 32.500 -0.106 0.000 0.762 230 K HN 0.223 nan 8.250 nan 0.000 0.472 231 G N 0.312 109.240 108.800 0.213 0.000 3.159 231 G HA2 -0.034 3.929 3.960 0.004 0.000 0.232 231 G HA3 -0.034 3.929 3.960 0.004 0.000 0.232 231 G C 0.838 176.036 174.900 0.496 0.000 1.116 231 G CA -0.299 45.030 45.100 0.381 0.000 0.767 231 G HN 0.090 nan 8.290 nan 0.000 0.547 232 K N 0.750 121.408 120.400 0.431 0.000 2.113 232 K HA -0.105 4.217 4.320 0.004 0.000 0.208 232 K C 1.993 178.698 176.600 0.176 0.000 1.047 232 K CA 1.140 57.607 56.287 0.300 0.000 0.928 232 K CB 0.042 32.695 32.500 0.255 0.000 0.716 232 K HN 0.151 nan 8.250 nan 0.000 0.446 233 E N 0.973 121.275 120.200 0.171 0.000 2.268 233 E HA -0.148 4.204 4.350 0.004 0.000 0.195 233 E C 1.347 177.974 176.600 0.044 0.000 0.995 233 E CA 0.886 57.357 56.400 0.118 0.000 0.836 233 E CB -0.064 29.709 29.700 0.122 0.000 0.763 233 E HN 0.327 nan 8.360 nan 0.000 0.491 234 D N 0.815 121.230 120.400 0.025 0.000 2.178 234 D HA -0.114 4.528 4.640 0.004 0.000 0.202 234 D C 2.103 178.317 176.300 -0.143 0.000 0.974 234 D CA 0.410 54.397 54.000 -0.022 0.000 0.841 234 D CB -0.296 40.416 40.800 -0.146 0.000 0.953 234 D HN 0.211 nan 8.370 nan 0.000 0.478 235 L N 0.639 121.625 121.223 -0.395 0.000 2.189 235 L HA -0.215 4.128 4.340 0.004 0.000 0.214 235 L C 2.276 178.592 176.870 -0.924 0.000 1.097 235 L CA 1.159 55.463 54.840 -0.893 0.000 0.764 235 L CB -0.434 40.977 42.059 -1.082 0.000 0.900 235 L HN 0.049 nan 8.230 nan 0.000 0.436 236 K N -0.483 119.433 120.400 -0.808 0.000 2.026 236 K HA -0.179 4.144 4.320 0.004 0.000 0.208 236 K C 2.094 178.225 176.600 -0.782 0.000 1.048 236 K CA 1.636 57.257 56.287 -1.111 0.000 0.929 236 K CB -0.293 31.357 32.500 -1.418 0.000 0.713 236 K HN 0.229 nan 8.250 nan 0.000 0.439 237 Y N 1.120 121.199 120.300 -0.368 0.000 2.200 237 Y HA -0.168 4.385 4.550 0.005 0.000 0.290 237 Y C 2.297 178.121 175.900 -0.127 0.000 1.137 237 Y CA 0.839 58.821 58.100 -0.196 0.000 1.163 237 Y CB -0.420 37.947 38.460 -0.155 0.000 0.988 237 Y HN 0.012 nan 8.280 nan 0.000 0.518 238 L N -0.900 120.280 121.223 -0.071 0.000 2.017 238 L HA -0.216 4.127 4.340 0.004 0.000 0.208 238 L C 2.151 179.003 176.870 -0.030 0.000 1.073 238 L CA 1.490 56.267 54.840 -0.106 0.000 0.745 238 L CB -0.429 41.456 42.059 -0.290 0.000 0.894 238 L HN 0.234 nan 8.230 nan 0.000 0.432 239 F N -0.282 119.438 119.950 -0.382 0.000 2.102 239 F HA -0.264 4.266 4.527 0.005 0.000 0.298 239 F C 2.685 178.177 175.800 -0.514 0.000 1.105 239 F CA 0.410 58.046 58.000 -0.607 0.000 1.239 239 F CB -0.484 38.132 39.000 -0.639 0.000 0.991 239 F HN 0.250 nan 8.300 nan 0.000 0.474 240 A N -0.123 122.644 122.820 -0.088 0.000 1.883 240 A HA -0.292 4.030 4.320 0.004 0.000 0.217 240 A C 1.907 179.552 177.584 0.103 0.000 1.186 240 A CA 1.665 53.706 52.037 0.007 0.000 0.624 240 A CB -1.484 17.515 19.000 -0.002 0.000 0.822 240 A HN 0.523 nan 8.150 nan 0.000 0.444 241 Y N -1.106 119.192 120.300 -0.003 0.000 2.097 241 Y HA -0.323 4.230 4.550 0.005 0.000 0.282 241 Y C 2.271 178.213 175.900 0.070 0.000 1.152 241 Y CA 2.205 60.331 58.100 0.043 0.000 1.136 241 Y CB -0.782 37.702 38.460 0.040 0.000 0.975 241 Y HN 0.469 nan 8.280 nan 0.000 0.498 242 Y N -0.810 119.512 120.300 0.037 0.000 2.070 242 Y HA -0.390 4.163 4.550 0.005 0.000 0.280 242 Y C 2.164 178.031 175.900 -0.054 0.000 1.148 242 Y CA 2.105 60.164 58.100 -0.067 0.000 1.125 242 Y CB -0.888 37.476 38.460 -0.160 0.000 0.975 242 Y HN 0.152 nan 8.280 nan 0.000 0.492 243 Y N 0.892 120.987 120.300 -0.342 0.000 2.224 243 Y HA -0.240 4.313 4.550 0.005 0.000 0.289 243 Y C 2.366 178.173 175.900 -0.154 0.000 1.146 243 Y CA 1.192 58.993 58.100 -0.497 0.000 1.182 243 Y CB -1.090 36.891 38.460 -0.798 0.000 0.983 243 Y HN 0.325 nan 8.280 nan 0.000 0.524 244 N N 0.149 118.908 118.700 0.098 0.000 2.244 244 N HA -0.115 4.628 4.740 0.004 0.000 0.183 244 N C 1.639 177.149 175.510 -0.001 0.000 1.016 244 N CA 1.035 54.152 53.050 0.112 0.000 0.866 244 N CB -0.133 38.407 38.487 0.088 0.000 0.980 244 N HN 0.402 nan 8.380 nan 0.000 0.430 245 K N -0.843 119.495 120.400 -0.103 0.000 2.116 245 K HA -0.046 4.277 4.320 0.004 0.000 0.203 245 K C 0.190 176.794 176.600 0.008 0.000 1.052 245 K CA 0.716 56.939 56.287 -0.106 0.000 0.952 245 K CB 0.121 32.509 32.500 -0.187 0.000 0.729 245 K HN 0.107 nan 8.250 nan 0.000 0.446 246 H N -0.093 118.879 119.070 -0.164 0.000 2.761 246 H HA 0.221 4.779 4.556 0.004 0.000 0.263 246 H C -2.569 172.690 175.328 -0.114 0.000 1.292 246 H CA -2.786 53.173 56.048 -0.149 0.000 1.540 246 H CB 1.194 30.826 29.762 -0.217 0.000 1.569 246 H HN -0.129 nan 8.280 nan 0.000 0.510 247 P HA -0.107 nan 4.420 nan 0.000 0.217 247 P C 0.934 178.252 177.300 0.030 0.000 1.150 247 P CA 0.931 64.088 63.100 0.095 0.000 0.832 247 P CB 0.565 32.375 31.700 0.182 0.000 0.787 248 E N -0.224 119.969 120.200 -0.012 0.000 2.512 248 E HA 0.102 4.454 4.350 0.004 0.000 0.195 248 E C 1.240 177.790 176.600 -0.082 0.000 1.083 248 E CA 0.130 56.568 56.400 0.064 0.000 0.873 248 E CB -0.786 29.077 29.700 0.272 0.000 0.897 248 E HN 0.170 nan 8.360 nan 0.000 0.514 249 G N 1.006 109.432 108.800 -0.624 0.000 2.667 249 G HA2 0.259 4.222 3.960 0.004 0.000 0.250 249 G HA3 0.259 4.222 3.960 0.004 0.000 0.250 249 G C 0.084 175.117 174.900 0.222 0.000 1.212 249 G CA 0.031 44.914 45.100 -0.361 0.000 0.874 249 G HN 0.197 nan 8.290 nan 0.000 0.561 250 S N -2.115 113.851 115.700 0.444 0.000 2.651 250 S HA 0.767 5.240 4.470 0.004 0.000 0.279 250 S C -1.286 173.513 174.600 0.332 0.000 1.148 250 S CA -0.828 57.587 58.200 0.357 0.000 0.837 250 S CB 2.277 65.562 63.200 0.142 0.000 1.138 250 S HN 0.918 nan 8.310 nan 0.000 0.478 251 V N 2.335 122.310 119.914 0.101 0.000 2.932 251 V HA 0.496 4.619 4.120 0.004 0.000 0.307 251 V C -0.869 174.959 176.094 -0.443 0.000 1.147 251 V CA -0.770 61.484 62.300 -0.076 0.000 0.951 251 V CB 2.204 33.791 31.823 -0.394 0.000 1.031 251 V HN 1.154 nan 8.190 nan 0.000 0.426 252 N N 2.857 121.256 118.700 -0.501 0.000 2.443 252 N HA 0.227 4.970 4.740 0.004 0.000 0.294 252 N C -0.071 175.154 175.510 -0.476 0.000 1.289 252 N CA -0.164 52.195 53.050 -1.152 0.000 0.966 252 N CB 0.401 38.085 38.487 -1.338 0.000 1.122 252 N HN 0.684 nan 8.380 nan 0.000 0.569 253 D N -2.087 117.939 120.400 -0.624 0.000 2.615 253 D HA 0.129 4.772 4.640 0.004 0.000 0.236 253 D C -0.168 175.923 176.300 -0.348 0.000 1.233 253 D CA -0.239 53.513 54.000 -0.414 0.000 0.829 253 D CB -0.268 40.048 40.800 -0.806 0.000 1.024 253 D HN 0.481 nan 8.370 nan 0.000 0.490 254 R N -0.032 120.166 120.500 -0.503 0.000 2.700 254 R HA 0.223 4.565 4.340 0.004 0.000 0.377 254 R C -0.146 175.944 176.300 -0.349 0.000 1.130 254 R CA -0.306 55.535 56.100 -0.431 0.000 1.055 254 R CB 0.000 29.973 30.300 -0.545 0.000 1.387 254 R HN 0.173 nan 8.270 nan 0.000 0.580 255 W N -0.297 121.002 121.300 -0.003 0.000 2.907 255 W HA 0.253 4.915 4.660 0.003 0.000 0.271 255 W C 1.307 177.890 176.519 0.106 0.000 1.253 255 W CA 0.392 57.804 57.345 0.112 0.000 1.501 255 W CB 0.493 30.014 29.460 0.101 0.000 1.047 255 W HN 0.292 nan 8.180 nan 0.000 0.610 256 G N 1.440 110.380 108.800 0.232 0.000 2.225 256 G HA2 -0.088 3.875 3.960 0.004 0.000 0.264 256 G HA3 -0.088 3.875 3.960 0.004 0.000 0.264 256 G C -0.298 174.657 174.900 0.091 0.000 1.060 256 G CA 0.185 45.366 45.100 0.135 0.000 0.833 256 G HN 0.567 nan 8.290 nan 0.000 0.498 257 V N -4.691 115.251 119.914 0.046 0.000 3.130 257 V HA 0.858 4.981 4.120 0.004 0.000 0.310 257 V C -1.052 174.845 176.094 -0.329 0.000 1.158 257 V CA -1.504 60.662 62.300 -0.223 0.000 1.029 257 V CB 1.472 33.096 31.823 -0.332 0.000 1.057 257 V HN -0.051 nan 8.190 nan 0.000 0.436 258 P HA -0.052 nan 4.420 nan 0.000 0.224 258 P C -0.024 177.085 177.300 -0.318 0.000 1.142 258 P CA 1.589 64.369 63.100 -0.534 0.000 0.778 258 P CB -0.214 30.995 31.700 -0.819 0.000 0.764 259 H N -0.700 118.157 119.070 -0.354 0.000 2.621 259 H HA 0.536 5.094 4.556 0.004 0.000 0.360 259 H C -1.001 174.323 175.328 -0.007 0.000 1.163 259 H CA -0.788 55.164 56.048 -0.161 0.000 1.194 259 H CB 0.953 30.800 29.762 0.141 0.000 1.649 259 H HN -0.018 nan 8.280 nan 0.000 0.532 260 W N 3.768 124.473 121.300 -0.991 0.000 3.524 260 W HA 0.190 4.852 4.660 0.004 0.000 0.287 260 W C -1.366 174.717 176.519 -0.727 0.000 1.247 260 W CA -0.565 56.349 57.345 -0.718 0.000 1.197 260 W CB 0.439 29.670 29.460 -0.380 0.000 1.323 260 W HN 0.479 nan 8.180 nan 0.000 0.567 261 D N 1.455 121.753 120.400 -0.170 0.000 2.301 261 D HA 0.099 4.741 4.640 0.004 0.000 0.206 261 D C 0.221 176.766 176.300 0.407 0.000 0.979 261 D CA 1.392 55.393 54.000 0.002 0.000 0.874 261 D CB 0.686 41.522 40.800 0.059 0.000 0.968 261 D HN 0.236 nan 8.370 nan 0.000 0.510 262 F N -0.601 119.593 119.950 0.407 0.000 2.628 262 F HA 0.507 5.037 4.527 0.004 0.000 0.309 262 F C -0.482 175.296 175.800 -0.037 0.000 1.108 262 F CA -1.435 56.743 58.000 0.297 0.000 0.971 262 F CB 1.071 40.119 39.000 0.079 0.000 1.279 262 F HN -0.491 nan 8.300 nan 0.000 0.441 263 K N 0.763 121.161 120.400 -0.004 0.000 2.179 263 K HA 0.734 5.056 4.320 0.004 0.000 0.238 263 K C -0.372 176.361 176.600 0.222 0.000 1.033 263 K CA -0.549 55.566 56.287 -0.286 0.000 0.926 263 K CB 1.288 33.507 32.500 -0.468 0.000 1.151 263 K HN 0.889 nan 8.250 nan 0.000 0.492 264 T N -2.756 111.858 114.554 0.100 0.000 2.906 264 T HA 0.767 5.119 4.350 0.004 0.000 0.295 264 T C -1.169 173.725 174.700 0.323 0.000 1.075 264 T CA -1.097 61.190 62.100 0.313 0.000 1.005 264 T CB 1.900 70.883 68.868 0.191 0.000 1.136 264 T HN 0.609 nan 8.240 nan 0.000 0.498 265 A N 1.175 124.276 122.820 0.469 0.000 2.488 265 A HA 0.709 5.031 4.320 0.004 0.000 0.295 265 A C -0.930 176.935 177.584 0.468 0.000 1.045 265 A CA -0.823 51.492 52.037 0.465 0.000 0.703 265 A CB 1.383 20.715 19.000 0.553 0.000 1.271 265 A HN 0.839 nan 8.150 nan 0.000 0.400 266 E N 1.284 121.720 120.200 0.393 0.000 2.183 266 E HA 0.528 4.881 4.350 0.004 0.000 0.271 266 E C -0.433 176.410 176.600 0.405 0.000 0.919 266 E CA -0.651 55.934 56.400 0.309 0.000 0.781 266 E CB 1.237 31.171 29.700 0.391 0.000 1.140 266 E HN 0.604 nan 8.360 nan 0.000 0.402 267 Y N 0.824 121.204 120.300 0.134 0.000 1.405 267 Y HA -0.490 4.063 4.550 0.004 0.000 0.120 267 Y C 2.057 178.119 175.900 0.270 0.000 0.614 267 Y CA 1.972 60.169 58.100 0.162 0.000 0.591 267 Y CB -0.983 37.488 38.460 0.017 0.000 0.558 267 Y HN 0.753 nan 8.280 nan 0.000 0.819 268 H N -0.819 118.531 119.070 0.466 0.000 2.428 268 H HA 0.070 4.629 4.556 0.005 0.000 0.296 268 H C 0.604 176.110 175.328 0.297 0.000 1.062 268 H CA 1.113 57.338 56.048 0.296 0.000 1.350 268 H CB -0.683 29.180 29.762 0.168 0.000 1.403 268 H HN 0.095 nan 8.280 nan 0.000 0.533 269 V N 4.106 124.247 119.914 0.377 0.000 2.452 269 V HA -0.107 4.016 4.120 0.004 0.000 0.286 269 V C 0.605 176.873 176.094 0.290 0.000 0.995 269 V CA 0.435 62.898 62.300 0.271 0.000 1.116 269 V CB -0.417 31.528 31.823 0.204 0.000 0.954 269 V HN 0.646 nan 8.190 nan 0.000 0.473 270 N N 2.530 121.354 118.700 0.206 0.000 2.901 270 N HA -0.225 4.518 4.740 0.004 0.000 0.248 270 N C -0.186 175.368 175.510 0.073 0.000 1.044 270 N CA 0.572 53.697 53.050 0.125 0.000 0.847 270 N CB -1.186 37.367 38.487 0.110 0.000 1.127 270 N HN 0.727 nan 8.380 nan 0.000 0.562 271 Y N 3.907 124.251 120.300 0.074 0.000 2.537 271 Y HA 0.173 4.726 4.550 0.004 0.000 0.339 271 Y C -1.306 174.499 175.900 -0.159 0.000 1.066 271 Y CA -1.030 57.058 58.100 -0.021 0.000 1.357 271 Y CB 0.548 39.036 38.460 0.046 0.000 1.175 271 Y HN 0.054 nan 8.280 nan 0.000 0.525 272 P HA 0.107 nan 4.420 nan 0.000 0.271 272 P C 0.382 177.545 177.300 -0.228 0.000 1.216 272 P CA 0.046 62.843 63.100 -0.505 0.000 0.776 272 P CB 1.555 32.745 31.700 -0.850 0.000 0.881 273 G N 1.269 110.011 108.800 -0.097 0.000 2.453 273 G HA2 -0.041 3.922 3.960 0.004 0.000 0.215 273 G HA3 -0.041 3.922 3.960 0.004 0.000 0.215 273 G C 0.341 175.234 174.900 -0.011 0.000 1.147 273 G CA 0.546 45.644 45.100 -0.004 0.000 0.802 273 G HN 0.616 nan 8.290 nan 0.000 0.535 274 D N -1.779 118.586 120.400 -0.058 0.000 2.867 274 D HA 0.346 4.989 4.640 0.004 0.000 0.308 274 D C -0.251 176.008 176.300 -0.067 0.000 1.202 274 D CA -0.880 53.100 54.000 -0.033 0.000 1.035 274 D CB 0.313 41.095 40.800 -0.030 0.000 1.427 274 D HN -0.096 nan 8.370 nan 0.000 0.570 275 L N 1.402 122.604 121.223 -0.036 0.000 2.559 275 L HA 0.255 4.598 4.340 0.004 0.000 0.274 275 L C -1.706 175.088 176.870 -0.127 0.000 1.205 275 L CA -0.801 54.014 54.840 -0.041 0.000 0.907 275 L CB -0.238 41.809 42.059 -0.019 0.000 1.153 275 L HN 0.317 nan 8.230 nan 0.000 0.490 276 P HA 0.324 nan 4.420 nan 0.000 0.286 276 P C 0.273 177.355 177.300 -0.364 0.000 1.292 276 P CA -0.583 62.264 63.100 -0.422 0.000 0.842 276 P CB 1.088 32.266 31.700 -0.870 0.000 1.207 277 G N -0.715 107.894 108.800 -0.318 0.000 3.523 277 G HA2 0.382 4.344 3.960 0.004 0.000 0.270 277 G HA3 0.382 4.344 3.960 0.004 0.000 0.270 277 G C -0.741 174.214 174.900 0.092 0.000 1.134 277 G CA 0.042 45.108 45.100 -0.055 0.000 0.825 277 G HN 0.507 nan 8.290 nan 0.000 0.534 278 Y N -3.048 117.380 120.300 0.213 0.000 2.625 278 Y HA 0.749 5.302 4.550 0.005 0.000 0.338 278 Y C -0.468 175.673 175.900 0.402 0.000 1.123 278 Y CA -2.549 55.732 58.100 0.302 0.000 1.046 278 Y CB 0.872 39.577 38.460 0.408 0.000 1.299 278 Y HN -0.147 nan 8.280 nan 0.000 0.464 279 K N 2.992 123.758 120.400 0.609 0.000 2.350 279 K HA 0.340 4.663 4.320 0.004 0.000 0.279 279 K C -1.043 176.013 176.600 0.760 0.000 1.027 279 K CA -0.184 56.426 56.287 0.538 0.000 0.969 279 K CB 0.309 33.069 32.500 0.434 0.000 0.954 279 K HN 0.775 nan 8.250 nan 0.000 0.474 280 W N 2.061 123.579 121.300 0.363 0.000 3.038 280 W HA 0.577 5.239 4.660 0.004 0.000 0.347 280 W C -1.357 175.362 176.519 0.333 0.000 1.219 280 W CA -0.828 56.746 57.345 0.381 0.000 1.142 280 W CB 0.721 30.357 29.460 0.292 0.000 1.484 280 W HN 0.603 nan 8.180 nan 0.000 0.586 281 E N 1.233 121.699 120.200 0.443 0.000 2.291 281 E HA 0.361 4.713 4.350 0.004 0.000 0.276 281 E C -2.222 174.676 176.600 0.497 0.000 0.896 281 E CA -0.645 55.897 56.400 0.237 0.000 0.774 281 E CB 2.637 32.547 29.700 0.349 0.000 1.227 281 E HN 0.303 nan 8.360 nan 0.000 0.413 282 F N 3.036 123.109 119.950 0.205 0.000 2.394 282 F HA 0.455 4.986 4.527 0.005 0.000 0.340 282 F C -0.358 175.638 175.800 0.327 0.000 1.105 282 F CA 0.097 58.334 58.000 0.396 0.000 1.124 282 F CB 1.737 40.990 39.000 0.422 0.000 1.145 282 F HN 0.269 nan 8.300 nan 0.000 0.505 283 T N 6.397 120.679 114.554 -0.455 0.000 2.876 283 T HA 0.785 5.137 4.350 0.004 0.000 0.289 283 T C -1.251 173.058 174.700 -0.652 0.000 1.014 283 T CA -0.647 61.307 62.100 -0.243 0.000 0.986 283 T CB 0.890 69.945 68.868 0.312 0.000 1.021 283 T HN 0.941 nan 8.240 nan 0.000 0.458 284 R N 1.339 121.589 120.500 -0.417 0.000 2.709 284 R HA 0.657 5.000 4.340 0.004 0.000 0.270 284 R C -0.385 175.560 176.300 -0.591 0.000 1.038 284 R CA -1.224 54.419 56.100 -0.761 0.000 0.872 284 R CB 0.266 29.941 30.300 -1.041 0.000 1.259 284 R HN 0.759 nan 8.270 nan 0.000 0.473 285 G N 0.617 108.902 108.800 -0.858 0.000 2.562 285 G HA2 0.384 4.347 3.960 0.004 0.000 0.275 285 G HA3 0.384 4.347 3.960 0.004 0.000 0.275 285 G C 0.614 175.337 174.900 -0.295 0.000 1.196 285 G CA -1.089 43.641 45.100 -0.617 0.000 0.908 285 G HN 0.573 nan 8.290 nan 0.000 0.524 286 I N 0.511 120.970 120.570 -0.185 0.000 2.315 286 I HA 0.026 4.199 4.170 0.004 0.000 0.248 286 I C 1.950 178.028 176.117 -0.065 0.000 1.117 286 I CA 1.145 62.389 61.300 -0.094 0.000 1.404 286 I CB -0.233 37.734 38.000 -0.055 0.000 1.071 286 I HN 0.506 nan 8.210 nan 0.000 0.419 287 G N -0.246 108.505 108.800 -0.081 0.000 2.857 287 G HA2 0.450 4.413 3.960 0.004 0.000 0.217 287 G HA3 0.450 4.413 3.960 0.004 0.000 0.217 287 G C 0.442 175.342 174.900 -0.002 0.000 1.357 287 G CA -0.535 44.550 45.100 -0.025 0.000 1.033 287 G HN 0.048 nan 8.290 nan 0.000 0.571 288 L N -0.216 121.004 121.223 -0.005 0.000 2.418 288 L HA 0.190 4.533 4.340 0.004 0.000 0.218 288 L C 1.581 178.434 176.870 -0.028 0.000 1.125 288 L CA 0.466 55.311 54.840 0.008 0.000 0.835 288 L CB 0.070 42.102 42.059 -0.045 0.000 0.953 288 L HN 0.335 nan 8.230 nan 0.000 0.454 289 S N -1.728 113.888 115.700 -0.140 0.000 2.681 289 S HA 0.431 4.903 4.470 0.004 0.000 0.299 289 S C 0.444 174.765 174.600 -0.466 0.000 1.113 289 S CA -0.608 57.485 58.200 -0.179 0.000 1.013 289 S CB 1.056 64.191 63.200 -0.108 0.000 1.076 289 S HN 0.069 nan 8.310 nan 0.000 0.534 290 F N 1.585 121.279 119.950 -0.427 0.000 2.383 290 F HA 0.343 4.873 4.527 0.005 0.000 0.287 290 F C 1.802 177.420 175.800 -0.302 0.000 1.069 290 F CA 0.380 58.031 58.000 -0.581 0.000 1.402 290 F CB -0.629 37.634 39.000 -1.228 0.000 1.116 290 F HN 0.668 nan 8.300 nan 0.000 0.549 291 G N -1.172 107.621 108.800 -0.011 0.000 2.476 291 G HA2 0.161 4.123 3.960 0.004 0.000 0.269 291 G HA3 0.161 4.123 3.960 0.004 0.000 0.269 291 G C -1.302 173.697 174.900 0.165 0.000 1.195 291 G CA -0.383 44.824 45.100 0.177 0.000 0.843 291 G HN 0.108 nan 8.290 nan 0.000 0.545 292 Y N 1.589 121.957 120.300 0.114 0.000 2.810 292 Y HA 0.086 4.638 4.550 0.004 0.000 0.332 292 Y C 0.108 176.023 175.900 0.024 0.000 1.243 292 Y CA -0.193 57.939 58.100 0.052 0.000 1.537 292 Y CB 0.519 39.029 38.460 0.083 0.000 1.265 292 Y HN 0.437 nan 8.280 nan 0.000 0.572 293 N N 5.514 123.914 118.700 -0.501 0.000 2.573 293 N HA 0.187 4.930 4.740 0.004 0.000 0.262 293 N C 0.312 175.339 175.510 -0.804 0.000 1.029 293 N CA -0.747 51.948 53.050 -0.592 0.000 0.882 293 N CB 0.639 38.883 38.487 -0.405 0.000 1.204 293 N HN 0.782 nan 8.380 nan 0.000 0.519 294 R N 1.890 121.835 120.500 -0.925 0.000 2.249 294 R HA -0.003 4.340 4.340 0.004 0.000 0.230 294 R C 0.148 176.270 176.300 -0.297 0.000 1.121 294 R CA 0.897 56.670 56.100 -0.544 0.000 0.997 294 R CB -0.170 30.002 30.300 -0.213 0.000 0.867 294 R HN 0.285 nan 8.270 nan 0.000 0.465 295 N N 0.956 119.409 118.700 -0.411 0.000 2.467 295 N HA 0.002 4.745 4.740 0.004 0.000 0.184 295 N C -0.405 174.899 175.510 -0.343 0.000 1.106 295 N CA 0.448 53.285 53.050 -0.355 0.000 0.892 295 N CB 0.302 38.463 38.487 -0.543 0.000 0.969 295 N HN 0.448 nan 8.380 nan 0.000 0.454 296 E N -0.157 119.832 120.200 -0.351 0.000 2.249 296 E HA 0.481 4.834 4.350 0.004 0.000 0.280 296 E C 0.291 176.907 176.600 0.027 0.000 1.016 296 E CA -0.496 55.718 56.400 -0.310 0.000 0.830 296 E CB 1.317 30.833 29.700 -0.308 0.000 1.081 296 E HN 0.149 nan 8.360 nan 0.000 0.395 297 G N 2.148 111.150 108.800 0.337 0.000 3.108 297 G HA2 0.277 4.240 3.960 0.004 0.000 0.268 297 G HA3 0.277 4.240 3.960 0.004 0.000 0.268 297 G C -1.947 173.037 174.900 0.140 0.000 1.361 297 G CA -1.063 44.144 45.100 0.178 0.000 1.047 297 G HN 0.323 nan 8.290 nan 0.000 0.540 298 P HA -0.076 nan 4.420 nan 0.000 0.222 298 P C 0.801 178.070 177.300 -0.051 0.000 1.147 298 P CA 1.124 64.226 63.100 0.003 0.000 0.790 298 P CB 0.274 31.969 31.700 -0.008 0.000 0.780 299 E N -0.740 119.374 120.200 -0.143 0.000 2.265 299 E HA -0.180 4.173 4.350 0.004 0.000 0.196 299 E C 1.885 178.286 176.600 -0.331 0.000 0.996 299 E CA 1.108 57.341 56.400 -0.277 0.000 0.832 299 E CB -0.952 28.482 29.700 -0.444 0.000 0.756 299 E HN 0.555 nan 8.360 nan 0.000 0.491 300 H N -0.653 118.399 119.070 -0.031 0.000 2.547 300 H HA 0.206 4.765 4.556 0.005 0.000 0.272 300 H C 0.752 176.067 175.328 -0.022 0.000 0.971 300 H CA 0.388 56.417 56.048 -0.032 0.000 1.245 300 H CB 0.152 29.881 29.762 -0.056 0.000 1.440 300 H HN 0.181 nan 8.280 nan 0.000 0.540 301 M N 1.065 120.711 119.600 0.075 0.000 2.368 301 M HA 0.259 4.742 4.480 0.004 0.000 0.311 301 M C 0.267 176.569 176.300 0.004 0.000 1.168 301 M CA -0.540 54.779 55.300 0.032 0.000 1.044 301 M CB 1.708 34.318 32.600 0.017 0.000 1.506 301 M HN -0.087 nan 8.290 nan 0.000 0.475 302 L N 1.395 122.611 121.223 -0.012 0.000 2.436 302 L HA 0.229 4.572 4.340 0.004 0.000 0.265 302 L C 0.742 177.580 176.870 -0.053 0.000 1.168 302 L CA -0.280 54.541 54.840 -0.031 0.000 0.815 302 L CB 1.395 43.429 42.059 -0.042 0.000 1.109 302 L HN 0.917 nan 8.230 nan 0.000 0.462 303 S N 0.539 116.195 115.700 -0.074 0.000 2.654 303 S HA 0.243 4.716 4.470 0.004 0.000 0.283 303 S C 0.998 175.509 174.600 -0.148 0.000 1.180 303 S CA -0.979 57.164 58.200 -0.095 0.000 1.021 303 S CB 1.747 64.891 63.200 -0.093 0.000 1.018 303 S HN 0.329 nan 8.310 nan 0.000 0.532 304 V N 1.740 121.565 119.914 -0.149 0.000 2.324 304 V HA -0.201 3.922 4.120 0.004 0.000 0.250 304 V C 2.526 178.420 176.094 -0.333 0.000 1.060 304 V CA 2.434 64.616 62.300 -0.197 0.000 1.042 304 V CB -1.345 30.392 31.823 -0.142 0.000 0.650 304 V HN 0.878 nan 8.190 nan 0.000 0.450 305 E N -0.077 119.909 120.200 -0.357 0.000 2.077 305 E HA -0.232 4.120 4.350 0.004 0.000 0.193 305 E C 2.276 178.416 176.600 -0.767 0.000 0.989 305 E CA 1.346 57.371 56.400 -0.625 0.000 0.800 305 E CB -0.352 29.064 29.700 -0.474 0.000 0.746 305 E HN 0.657 nan 8.360 nan 0.000 0.452 306 Q N -0.107 119.469 119.800 -0.373 0.000 2.119 306 Q HA -0.080 4.263 4.340 0.004 0.000 0.201 306 Q C 2.264 178.144 176.000 -0.200 0.000 0.972 306 Q CA 0.839 56.533 55.803 -0.183 0.000 0.847 306 Q CB -0.110 28.579 28.738 -0.081 0.000 0.903 306 Q HN 0.284 nan 8.270 nan 0.000 0.433 307 L N -0.298 120.773 121.223 -0.253 0.000 1.976 307 L HA -0.220 4.122 4.340 0.004 0.000 0.209 307 L C 2.371 179.020 176.870 -0.369 0.000 1.071 307 L CA 1.001 55.690 54.840 -0.252 0.000 0.746 307 L CB -0.588 41.327 42.059 -0.239 0.000 0.890 307 L HN 0.101 nan 8.230 nan 0.000 0.432 308 V N -0.821 118.752 119.914 -0.568 0.000 2.282 308 V HA -0.379 3.744 4.120 0.004 0.000 0.249 308 V C 2.187 177.957 176.094 -0.540 0.000 1.057 308 V CA 2.046 63.838 62.300 -0.848 0.000 1.032 308 V CB -0.795 30.244 31.823 -1.307 0.000 0.645 308 V HN 0.384 nan 8.190 nan 0.000 0.447 309 Y N 0.280 120.323 120.300 -0.428 0.000 2.207 309 Y HA -0.268 4.285 4.550 0.004 0.000 0.287 309 Y C 2.824 178.580 175.900 -0.240 0.000 1.156 309 Y CA 1.247 59.168 58.100 -0.298 0.000 1.182 309 Y CB -0.530 37.801 38.460 -0.214 0.000 0.979 309 Y HN 0.283 nan 8.280 nan 0.000 0.521 310 T N 0.797 115.317 114.554 -0.057 0.000 2.643 310 T HA -0.214 4.138 4.350 0.004 0.000 0.264 310 T C 1.870 176.521 174.700 -0.082 0.000 1.045 310 T CA 1.426 63.481 62.100 -0.075 0.000 1.155 310 T CB -0.701 68.138 68.868 -0.048 0.000 0.863 310 T HN 0.193 nan 8.240 nan 0.000 0.420 311 L N 1.719 122.846 121.223 -0.160 0.000 2.013 311 L HA -0.075 4.268 4.340 0.004 0.000 0.212 311 L C 2.413 179.196 176.870 -0.145 0.000 1.073 311 L CA 1.651 56.386 54.840 -0.174 0.000 0.753 311 L CB -1.034 40.823 42.059 -0.336 0.000 0.890 311 L HN 0.109 nan 8.230 nan 0.000 0.432 312 V N 0.131 119.934 119.914 -0.184 0.000 2.392 312 V HA -0.327 3.796 4.120 0.004 0.000 0.249 312 V C 2.370 178.437 176.094 -0.045 0.000 1.059 312 V CA 2.084 64.320 62.300 -0.108 0.000 1.051 312 V CB -0.909 30.847 31.823 -0.112 0.000 0.658 312 V HN 0.628 nan 8.190 nan 0.000 0.455 313 D N -0.364 120.019 120.400 -0.028 0.000 2.117 313 D HA -0.143 4.500 4.640 0.004 0.000 0.198 313 D C 2.060 178.421 176.300 0.101 0.000 0.982 313 D CA 1.245 55.267 54.000 0.037 0.000 0.828 313 D CB 0.011 40.840 40.800 0.048 0.000 0.967 313 D HN 0.174 nan 8.370 nan 0.000 0.464 314 V N -0.112 119.852 119.914 0.083 0.000 2.332 314 V HA -0.223 3.899 4.120 0.004 0.000 0.248 314 V C 2.480 178.533 176.094 -0.068 0.000 1.055 314 V CA 1.298 63.623 62.300 0.042 0.000 1.038 314 V CB -0.309 31.501 31.823 -0.023 0.000 0.651 314 V HN 0.197 nan 8.190 nan 0.000 0.450 315 V N 0.780 120.656 119.914 -0.064 0.000 2.358 315 V HA -0.188 3.934 4.120 0.004 0.000 0.246 315 V C 2.613 178.715 176.094 0.013 0.000 1.047 315 V CA 2.085 64.346 62.300 -0.065 0.000 1.035 315 V CB -0.677 31.105 31.823 -0.068 0.000 0.658 315 V HN 0.777 nan 8.190 nan 0.000 0.452 316 S N -0.349 115.385 115.700 0.056 0.000 2.500 316 S HA -0.151 4.322 4.470 0.004 0.000 0.239 316 S C 1.564 176.253 174.600 0.148 0.000 0.989 316 S CA 1.138 59.409 58.200 0.119 0.000 0.951 316 S CB -0.370 62.905 63.200 0.126 0.000 0.759 316 S HN 0.645 nan 8.310 nan 0.000 0.523 317 K N 0.191 120.685 120.400 0.157 0.000 2.399 317 K HA 0.359 4.681 4.320 0.004 0.000 0.204 317 K C 1.119 177.907 176.600 0.313 0.000 1.023 317 K CA 0.325 56.756 56.287 0.240 0.000 1.127 317 K CB 0.356 33.061 32.500 0.342 0.000 0.856 317 K HN 0.465 nan 8.250 nan 0.000 0.514 318 G N 0.572 109.454 108.800 0.138 0.000 2.175 318 G HA2 -0.236 3.727 3.960 0.004 0.000 0.244 318 G HA3 -0.236 3.727 3.960 0.004 0.000 0.244 318 G C 0.398 175.167 174.900 -0.219 0.000 0.982 318 G CA -0.162 44.979 45.100 0.069 0.000 0.641 318 G HN 0.489 nan 8.290 nan 0.000 0.527 319 G N -0.636 107.793 108.800 -0.618 0.000 2.535 319 G HA2 0.576 4.539 3.960 0.004 0.000 0.303 319 G HA3 0.576 4.539 3.960 0.004 0.000 0.303 319 G C -0.437 174.081 174.900 -0.637 0.000 1.237 319 G CA -0.377 43.953 45.100 -1.283 0.000 0.986 319 G HN 0.282 nan 8.290 nan 0.000 0.494 320 N N -1.486 116.894 118.700 -0.532 0.000 2.384 320 N HA 0.525 5.267 4.740 0.004 0.000 0.301 320 N C -1.160 174.282 175.510 -0.114 0.000 1.133 320 N CA -0.621 52.272 53.050 -0.262 0.000 0.853 320 N CB 2.132 40.454 38.487 -0.274 0.000 1.241 320 N HN 0.374 nan 8.380 nan 0.000 0.502 321 L N 1.610 122.857 121.223 0.039 0.000 2.280 321 L HA 0.546 4.888 4.340 0.004 0.000 0.287 321 L C -1.362 175.605 176.870 0.161 0.000 1.023 321 L CA -0.675 54.268 54.840 0.173 0.000 0.819 321 L CB 0.767 42.943 42.059 0.194 0.000 1.212 321 L HN 0.434 nan 8.230 nan 0.000 0.420 322 L N 6.053 127.340 121.223 0.107 0.000 2.314 322 L HA 0.462 4.804 4.340 0.004 0.000 0.275 322 L C -0.955 175.943 176.870 0.047 0.000 1.068 322 L CA -0.221 54.599 54.840 -0.033 0.000 0.894 322 L CB 0.733 42.737 42.059 -0.091 0.000 1.275 322 L HN 0.680 nan 8.230 nan 0.000 0.432 323 L N 4.624 125.883 121.223 0.060 0.000 2.367 323 L HA 0.354 4.697 4.340 0.004 0.000 0.275 323 L C 0.001 176.900 176.870 0.049 0.000 1.129 323 L CA 0.324 55.216 54.840 0.086 0.000 0.839 323 L CB 0.880 43.069 42.059 0.215 0.000 1.133 323 L HN 0.804 nan 8.230 nan 0.000 0.453 324 N N 3.351 122.064 118.700 0.021 0.000 2.430 324 N HA 0.582 5.324 4.740 0.004 0.000 0.292 324 N C -1.149 174.316 175.510 -0.076 0.000 1.051 324 N CA -0.693 52.367 53.050 0.017 0.000 0.917 324 N CB 1.506 39.951 38.487 -0.070 0.000 1.164 324 N HN 0.430 nan 8.380 nan 0.000 0.484 325 V N 0.552 120.432 119.914 -0.057 0.000 2.628 325 V HA 0.892 5.015 4.120 0.004 0.000 0.306 325 V C 0.312 176.375 176.094 -0.052 0.000 1.045 325 V CA -0.804 61.452 62.300 -0.073 0.000 0.905 325 V CB 1.293 33.070 31.823 -0.077 0.000 0.997 325 V HN 0.742 nan 8.190 nan 0.000 0.436 326 G N 4.279 113.063 108.800 -0.026 0.000 2.788 326 G HA2 0.664 4.627 3.960 0.004 0.000 0.327 326 G HA3 0.664 4.627 3.960 0.004 0.000 0.327 326 G C -2.831 172.091 174.900 0.037 0.000 1.249 326 G CA -1.591 43.551 45.100 0.071 0.000 1.063 326 G HN 0.651 nan 8.290 nan 0.000 0.497 327 P HA 0.142 nan 4.420 nan 0.000 0.273 327 P C 0.228 177.530 177.300 0.004 0.000 1.250 327 P CA -0.113 62.862 63.100 -0.208 0.000 0.793 327 P CB 0.994 32.322 31.700 -0.621 0.000 1.011 328 K N 0.069 120.424 120.400 -0.075 0.000 2.109 328 K HA 0.312 4.635 4.320 0.004 0.000 0.243 328 K C 1.776 178.599 176.600 0.372 0.000 1.006 328 K CA -0.360 55.896 56.287 -0.052 0.000 0.917 328 K CB 0.246 32.593 32.500 -0.256 0.000 1.081 328 K HN 0.491 nan 8.250 nan 0.000 0.468 329 G N 1.036 110.017 108.800 0.301 0.000 2.470 329 G HA2 -0.241 3.722 3.960 0.004 0.000 0.220 329 G HA3 -0.241 3.722 3.960 0.004 0.000 0.220 329 G C 0.830 175.966 174.900 0.393 0.000 1.121 329 G CA 1.064 46.410 45.100 0.410 0.000 0.766 329 G HN 0.771 nan 8.290 nan 0.000 0.553 330 D N -0.996 119.572 120.400 0.281 0.000 2.355 330 D HA 0.213 4.856 4.640 0.004 0.000 0.218 330 D C 1.688 178.169 176.300 0.301 0.000 1.004 330 D CA 0.701 54.834 54.000 0.222 0.000 0.880 330 D CB -0.477 40.412 40.800 0.148 0.000 0.911 330 D HN 0.488 nan 8.370 nan 0.000 0.528 331 G N -0.121 108.935 108.800 0.427 0.000 2.144 331 G HA2 -0.206 3.757 3.960 0.004 0.000 0.218 331 G HA3 -0.206 3.757 3.960 0.004 0.000 0.218 331 G C 0.338 175.510 174.900 0.454 0.000 0.988 331 G CA 0.312 45.669 45.100 0.427 0.000 0.659 331 G HN 0.794 nan 8.290 nan 0.000 0.522 332 T N -1.297 113.413 114.554 0.260 0.000 2.943 332 T HA 0.768 5.121 4.350 0.004 0.000 0.284 332 T C 0.104 174.805 174.700 0.003 0.000 1.015 332 T CA -0.909 61.294 62.100 0.172 0.000 1.042 332 T CB 2.438 71.353 68.868 0.078 0.000 1.055 332 T HN 0.467 nan 8.240 nan 0.000 0.500 333 I N 2.812 123.334 120.570 -0.079 0.000 2.328 333 I HA 0.322 4.495 4.170 0.004 0.000 0.287 333 I C -2.282 173.750 176.117 -0.141 0.000 1.012 333 I CA -2.709 58.463 61.300 -0.214 0.000 1.195 333 I CB 1.676 39.463 38.000 -0.355 0.000 1.350 333 I HN 0.478 nan 8.210 nan 0.000 0.464 334 P HA -0.070 nan 4.420 nan 0.000 0.263 334 P C -0.222 177.056 177.300 -0.037 0.000 1.168 334 P CA 0.286 63.340 63.100 -0.076 0.000 0.759 334 P CB 0.505 32.190 31.700 -0.025 0.000 0.782 335 D N 2.009 122.400 120.400 -0.014 0.000 2.178 335 D HA -0.139 4.504 4.640 0.004 0.000 0.201 335 D C 1.706 178.006 176.300 -0.000 0.000 0.980 335 D CA 1.065 55.060 54.000 -0.008 0.000 0.842 335 D CB -0.439 40.363 40.800 0.002 0.000 0.948 335 D HN 0.342 nan 8.370 nan 0.000 0.472 336 L N 0.136 121.368 121.223 0.014 0.000 2.131 336 L HA -0.215 4.128 4.340 0.004 0.000 0.210 336 L C 2.261 179.134 176.870 0.005 0.000 1.092 336 L CA 1.327 56.177 54.840 0.016 0.000 0.759 336 L CB -0.247 41.833 42.059 0.035 0.000 0.903 336 L HN 0.108 nan 8.230 nan 0.000 0.435 337 Q N -0.786 119.013 119.800 -0.001 0.000 2.204 337 Q HA -0.152 4.191 4.340 0.004 0.000 0.198 337 Q C 2.125 178.116 176.000 -0.015 0.000 0.946 337 Q CA 0.648 56.444 55.803 -0.011 0.000 0.859 337 Q CB 0.120 28.844 28.738 -0.023 0.000 0.946 337 Q HN 0.322 nan 8.270 nan 0.000 0.474 338 K N 1.427 121.810 120.400 -0.029 0.000 2.057 338 K HA -0.193 4.130 4.320 0.004 0.000 0.207 338 K C 1.603 178.198 176.600 -0.008 0.000 1.049 338 K CA 1.297 57.566 56.287 -0.031 0.000 0.931 338 K CB 0.176 32.647 32.500 -0.048 0.000 0.714 338 K HN 0.159 nan 8.250 nan 0.000 0.440 339 E N 0.165 120.361 120.200 -0.006 0.000 2.038 339 E HA -0.213 4.140 4.350 0.004 0.000 0.195 339 E C 2.167 178.767 176.600 0.000 0.000 1.000 339 E CA 1.513 57.912 56.400 -0.002 0.000 0.803 339 E CB -0.028 29.670 29.700 -0.004 0.000 0.750 339 E HN 0.257 nan 8.360 nan 0.000 0.448 340 R N 0.338 120.836 120.500 -0.004 0.000 2.120 340 R HA -0.081 4.262 4.340 0.004 0.000 0.234 340 R C 2.435 178.741 176.300 0.010 0.000 1.123 340 R CA 0.763 56.857 56.100 -0.011 0.000 0.975 340 R CB -0.204 30.083 30.300 -0.022 0.000 0.866 340 R HN 0.183 nan 8.270 nan 0.000 0.446 341 L N 0.316 121.563 121.223 0.040 0.000 2.027 341 L HA -0.178 4.165 4.340 0.004 0.000 0.206 341 L C 2.251 179.178 176.870 0.095 0.000 1.074 341 L CA 1.203 56.102 54.840 0.098 0.000 0.745 341 L CB -0.344 41.786 42.059 0.118 0.000 0.898 341 L HN 0.210 nan 8.230 nan 0.000 0.433 342 L N -0.592 120.667 121.223 0.060 0.000 2.083 342 L HA -0.142 4.201 4.340 0.004 0.000 0.209 342 L C 2.580 179.486 176.870 0.059 0.000 1.083 342 L CA 1.328 56.202 54.840 0.058 0.000 0.752 342 L CB -0.942 41.137 42.059 0.033 0.000 0.899 342 L HN 0.316 nan 8.230 nan 0.000 0.433 343 G N -0.298 108.523 108.800 0.035 0.000 2.421 343 G HA2 -0.225 3.738 3.960 0.004 0.000 0.217 343 G HA3 -0.225 3.738 3.960 0.004 0.000 0.217 343 G C 1.548 176.470 174.900 0.037 0.000 1.143 343 G CA 0.427 45.544 45.100 0.028 0.000 0.784 343 G HN 0.204 nan 8.290 nan 0.000 0.541 344 L N 1.461 122.687 121.223 0.006 0.000 2.044 344 L HA 0.248 4.590 4.340 0.004 0.000 0.205 344 L C 2.790 179.719 176.870 0.098 0.000 1.075 344 L CA 2.158 56.976 54.840 -0.037 0.000 0.747 344 L CB -1.017 40.951 42.059 -0.152 0.000 0.903 344 L HN 0.149 nan 8.230 nan 0.000 0.435 345 G N -0.901 107.977 108.800 0.130 0.000 2.529 345 G HA2 -0.351 3.612 3.960 0.004 0.000 0.219 345 G HA3 -0.351 3.612 3.960 0.004 0.000 0.219 345 G C 1.472 176.477 174.900 0.175 0.000 1.177 345 G CA 1.057 46.266 45.100 0.181 0.000 0.773 345 G HN 0.508 nan 8.290 nan 0.000 0.573 346 E N -0.863 119.425 120.200 0.147 0.000 2.058 346 E HA -0.183 4.169 4.350 0.004 0.000 0.194 346 E C 2.012 178.730 176.600 0.197 0.000 0.997 346 E CA 1.153 57.636 56.400 0.139 0.000 0.801 346 E CB -0.286 29.479 29.700 0.108 0.000 0.746 346 E HN 0.675 nan 8.360 nan 0.000 0.450 347 W N 0.691 122.016 121.300 0.041 0.000 2.425 347 W HA -0.108 4.554 4.660 0.004 0.000 0.277 347 W C 1.466 178.060 176.519 0.124 0.000 1.231 347 W CA 0.928 58.337 57.345 0.107 0.000 1.248 347 W CB 0.057 29.521 29.460 0.006 0.000 1.117 347 W HN 0.015 nan 8.180 nan 0.000 0.568 348 L N 0.164 121.593 121.223 0.344 0.000 2.156 348 L HA -0.081 4.262 4.340 0.004 0.000 0.208 348 L C 2.723 179.632 176.870 0.064 0.000 1.095 348 L CA 1.067 56.008 54.840 0.169 0.000 0.770 348 L CB -0.719 41.495 42.059 0.258 0.000 0.914 348 L HN -0.125 nan 8.230 nan 0.000 0.439 349 R N 0.202 120.748 120.500 0.077 0.000 2.091 349 R HA -0.178 4.165 4.340 0.004 0.000 0.238 349 R C 2.277 178.525 176.300 -0.086 0.000 1.136 349 R CA 1.548 57.666 56.100 0.030 0.000 0.959 349 R CB -0.034 30.282 30.300 0.027 0.000 0.856 349 R HN 0.302 nan 8.270 nan 0.000 0.437 350 K N -1.201 119.074 120.400 -0.209 0.000 2.103 350 K HA -0.115 4.208 4.320 0.004 0.000 0.204 350 K C 0.936 177.155 176.600 -0.635 0.000 1.052 350 K CA 1.209 57.213 56.287 -0.471 0.000 0.945 350 K CB 0.190 32.251 32.500 -0.733 0.000 0.722 350 K HN 0.264 nan 8.250 nan 0.000 0.443 351 Y N -0.740 119.211 120.300 -0.581 0.000 2.557 351 Y HA 0.217 4.769 4.550 0.004 0.000 0.247 351 Y C 1.882 177.388 175.900 -0.656 0.000 1.164 351 Y CA -0.401 57.213 58.100 -0.809 0.000 1.218 351 Y CB 0.278 37.788 38.460 -1.584 0.000 1.210 351 Y HN 0.049 nan 8.280 nan 0.000 0.529 352 G N 0.748 109.406 108.800 -0.236 0.000 2.649 352 G HA2 -0.433 3.530 3.960 0.004 0.000 0.220 352 G HA3 -0.433 3.530 3.960 0.004 0.000 0.220 352 G C 1.418 176.249 174.900 -0.115 0.000 1.189 352 G CA 1.874 46.915 45.100 -0.098 0.000 0.777 352 G HN 0.364 nan 8.290 nan 0.000 0.602 353 D N 0.720 121.107 120.400 -0.022 0.000 2.280 353 D HA -0.016 4.627 4.640 0.004 0.000 0.206 353 D C 2.376 178.364 176.300 -0.521 0.000 0.988 353 D CA 1.215 55.182 54.000 -0.055 0.000 0.886 353 D CB -0.322 40.565 40.800 0.145 0.000 0.914 353 D HN 0.329 nan 8.370 nan 0.000 0.473 354 A N -0.944 121.360 122.820 -0.860 0.000 2.308 354 A HA 0.170 4.493 4.320 0.004 0.000 0.217 354 A C 1.561 178.747 177.584 -0.663 0.000 1.216 354 A CA -0.026 51.131 52.037 -1.468 0.000 0.864 354 A CB 0.193 18.357 19.000 -1.395 0.000 0.902 354 A HN 0.173 nan 8.150 nan 0.000 0.499 355 I N -2.205 118.097 120.570 -0.447 0.000 3.632 355 I HA 0.159 4.331 4.170 0.004 0.000 0.246 355 I C 0.428 176.425 176.117 -0.200 0.000 1.125 355 I CA -0.243 60.868 61.300 -0.315 0.000 1.519 355 I CB -1.486 36.269 38.000 -0.407 0.000 1.555 355 I HN 0.261 nan 8.210 nan 0.000 0.452 356 Y N 2.012 122.295 120.300 -0.029 0.000 2.805 356 Y HA 0.235 4.788 4.550 0.004 0.000 0.337 356 Y C 1.715 177.624 175.900 0.015 0.000 1.252 356 Y CA 0.943 59.051 58.100 0.014 0.000 1.515 356 Y CB -0.102 38.379 38.460 0.034 0.000 1.305 356 Y HN 0.527 nan 8.280 nan 0.000 0.600 357 G N 1.297 110.222 108.800 0.209 0.000 2.180 357 G HA2 -0.328 3.634 3.960 0.004 0.000 0.263 357 G HA3 -0.328 3.634 3.960 0.004 0.000 0.263 357 G C 0.199 175.173 174.900 0.124 0.000 0.989 357 G CA 0.478 45.665 45.100 0.146 0.000 0.692 357 G HN 0.938 nan 8.290 nan 0.000 0.526 358 T N -2.227 112.389 114.554 0.103 0.000 2.881 358 T HA 0.758 5.111 4.350 0.004 0.000 0.278 358 T C 0.283 175.048 174.700 0.108 0.000 0.982 358 T CA 0.298 62.472 62.100 0.123 0.000 0.989 358 T CB 2.145 71.080 68.868 0.113 0.000 1.058 358 T HN 0.525 nan 8.240 nan 0.000 0.529 359 S N -0.083 115.699 115.700 0.136 0.000 2.634 359 S HA 0.668 5.140 4.470 0.004 0.000 0.296 359 S C 0.241 174.936 174.600 0.158 0.000 1.104 359 S CA -0.774 57.500 58.200 0.124 0.000 0.920 359 S CB 1.541 64.814 63.200 0.120 0.000 1.111 359 S HN 1.042 nan 8.310 nan 0.000 0.493 360 V N 0.000 120.000 119.914 0.143 0.000 3.185 360 V HA 0.506 4.629 4.120 0.004 0.000 0.305 360 V C 0.022 176.260 176.094 0.240 0.000 1.090 360 V CA -0.287 62.119 62.300 0.176 0.000 1.107 360 V CB 0.266 32.162 31.823 0.122 0.000 1.061 360 V HN 0.912 nan 8.190 nan 0.000 0.480 361 W N 1.242 122.565 121.300 0.038 0.000 2.879 361 W HA 0.467 5.130 4.660 0.004 0.000 0.491 361 W C 1.647 178.132 176.519 -0.057 0.000 1.615 361 W CA -0.261 57.076 57.345 -0.014 0.000 1.532 361 W CB 0.938 30.380 29.460 -0.030 0.000 2.340 361 W HN 0.766 nan 8.180 nan 0.000 0.706 362 E N 0.305 119.880 120.200 -1.043 0.000 2.110 362 E HA -0.132 4.221 4.350 0.004 0.000 0.193 362 E C 0.172 176.449 176.600 -0.539 0.000 0.988 362 E CA 1.295 57.187 56.400 -0.846 0.000 0.804 362 E CB -0.055 28.922 29.700 -1.206 0.000 0.745 362 E HN 0.217 nan 8.360 nan 0.000 0.458 363 R N -0.772 119.417 120.500 -0.517 0.000 2.774 363 R HA 0.395 4.738 4.340 0.004 0.000 0.272 363 R C 0.644 176.977 176.300 0.056 0.000 1.000 363 R CA -0.359 55.615 56.100 -0.210 0.000 0.906 363 R CB 0.648 30.794 30.300 -0.255 0.000 1.227 363 R HN 0.090 nan 8.270 nan 0.000 0.468 364 C N -1.841 117.541 119.300 0.137 0.000 2.504 364 C HA 0.442 4.905 4.460 0.004 0.000 0.279 364 C C 0.603 175.839 174.990 0.410 0.000 1.358 364 C CA -0.107 59.073 59.018 0.269 0.000 1.747 364 C CB -0.636 27.203 27.740 0.164 0.000 2.037 364 C HN 0.631 nan 8.230 nan 0.000 0.503 365 C N 1.144 120.636 119.300 0.320 0.000 2.848 365 C HA 0.950 5.413 4.460 0.004 0.000 0.317 365 C C 0.193 175.376 174.990 0.322 0.000 1.260 365 C CA 0.381 59.566 59.018 0.279 0.000 1.656 365 C CB 1.014 28.828 27.740 0.124 0.000 2.174 365 C HN 0.953 nan 8.230 nan 0.000 0.479 366 A N 1.386 124.327 122.820 0.201 0.000 2.567 366 A HA 0.854 5.177 4.320 0.004 0.000 0.291 366 A C -1.675 175.912 177.584 0.005 0.000 1.048 366 A CA -0.689 51.443 52.037 0.159 0.000 0.661 366 A CB 1.215 20.423 19.000 0.348 0.000 1.288 366 A HN 1.036 nan 8.150 nan 0.000 0.424 367 K N -0.371 120.032 120.400 0.006 0.000 2.508 367 K HA 0.776 5.099 4.320 0.004 0.000 0.260 367 K C -0.189 176.412 176.600 0.001 0.000 0.949 367 K CA -0.056 56.215 56.287 -0.027 0.000 0.834 367 K CB 1.815 34.307 32.500 -0.014 0.000 1.365 367 K HN 0.993 nan 8.250 nan 0.000 0.437 368 T N -1.603 112.959 114.554 0.013 0.000 2.816 368 T HA 0.074 4.427 4.350 0.004 0.000 0.282 368 T C 1.171 175.901 174.700 0.049 0.000 0.993 368 T CA -0.170 61.967 62.100 0.061 0.000 0.994 368 T CB 1.218 70.159 68.868 0.120 0.000 1.025 368 T HN 0.877 nan 8.240 nan 0.000 0.529 369 E N 0.788 121.023 120.200 0.058 0.000 2.114 369 E HA -0.240 4.112 4.350 0.004 0.000 0.199 369 E C 1.092 177.713 176.600 0.035 0.000 1.008 369 E CA 1.833 58.260 56.400 0.045 0.000 0.810 369 E CB -0.103 29.627 29.700 0.050 0.000 0.739 369 E HN 0.837 nan 8.360 nan 0.000 0.456 370 D N -1.458 118.964 120.400 0.038 0.000 2.615 370 D HA 0.100 4.743 4.640 0.004 0.000 0.236 370 D C 0.493 176.806 176.300 0.023 0.000 1.233 370 D CA 0.302 54.319 54.000 0.027 0.000 0.829 370 D CB 0.061 40.878 40.800 0.028 0.000 1.024 370 D HN 0.275 nan 8.370 nan 0.000 0.490 371 G N 1.409 110.221 108.800 0.021 0.000 2.366 371 G HA2 -0.267 3.696 3.960 0.004 0.000 0.299 371 G HA3 -0.267 3.696 3.960 0.004 0.000 0.299 371 G C 0.217 175.113 174.900 -0.006 0.000 1.020 371 G CA 0.645 45.748 45.100 0.005 0.000 1.026 371 G HN 0.468 nan 8.290 nan 0.000 0.512 372 T N 0.272 114.836 114.554 0.016 0.000 2.889 372 T HA 0.506 4.859 4.350 0.004 0.000 0.291 372 T C 0.227 174.897 174.700 -0.048 0.000 0.995 372 T CA -0.611 61.493 62.100 0.006 0.000 1.092 372 T CB 2.183 71.115 68.868 0.106 0.000 0.954 372 T HN 0.287 nan 8.240 nan 0.000 0.506 373 E N 1.757 121.885 120.200 -0.119 0.000 2.301 373 E HA 0.400 4.753 4.350 0.004 0.000 0.275 373 E C -0.340 176.118 176.600 -0.237 0.000 1.030 373 E CA -0.272 56.032 56.400 -0.160 0.000 0.852 373 E CB 1.411 31.006 29.700 -0.175 0.000 1.060 373 E HN 0.535 nan 8.360 nan 0.000 0.401 374 I N 2.962 123.363 120.570 -0.281 0.000 2.509 374 I HA 0.338 4.510 4.170 0.004 0.000 0.293 374 I C -0.007 175.880 176.117 -0.383 0.000 1.020 374 I CA -0.900 60.113 61.300 -0.479 0.000 1.088 374 I CB 1.472 39.058 38.000 -0.689 0.000 1.267 374 I HN 0.053 nan 8.210 nan 0.000 0.430 375 R N 4.713 124.951 120.500 -0.437 0.000 2.637 375 R HA 0.622 4.965 4.340 0.004 0.000 0.291 375 R C -1.383 174.665 176.300 -0.420 0.000 0.963 375 R CA -0.867 55.082 56.100 -0.252 0.000 0.901 375 R CB 1.787 32.019 30.300 -0.114 0.000 1.160 375 R HN 0.326 nan 8.270 nan 0.000 0.457 376 F N 0.030 119.997 119.950 0.029 0.000 2.480 376 F HA 0.549 5.079 4.527 0.004 0.000 0.329 376 F C 0.901 176.760 175.800 0.098 0.000 1.091 376 F CA -0.462 57.563 58.000 0.042 0.000 0.972 376 F CB 2.153 41.240 39.000 0.145 0.000 1.150 376 F HN 0.451 nan 8.300 nan 0.000 0.467 377 T N -0.153 114.574 114.554 0.288 0.000 2.896 377 T HA 0.671 5.024 4.350 0.004 0.000 0.297 377 T C -1.000 173.871 174.700 0.286 0.000 1.108 377 T CA -1.054 61.212 62.100 0.276 0.000 1.004 377 T CB 2.440 71.431 68.868 0.206 0.000 1.159 377 T HN 0.741 nan 8.240 nan 0.000 0.499 378 R N 0.048 120.707 120.500 0.265 0.000 2.892 378 R HA 0.734 5.076 4.340 0.004 0.000 0.265 378 R C -1.293 175.143 176.300 0.227 0.000 1.025 378 R CA -0.971 55.239 56.100 0.185 0.000 0.982 378 R CB 1.517 31.945 30.300 0.214 0.000 1.185 378 R HN 0.780 nan 8.270 nan 0.000 0.484 379 K N 2.383 122.867 120.400 0.141 0.000 2.865 379 K HA 0.215 4.538 4.320 0.004 0.000 0.259 379 K C -0.891 175.756 176.600 0.078 0.000 1.236 379 K CA -0.413 55.975 56.287 0.167 0.000 1.024 379 K CB 0.205 32.896 32.500 0.318 0.000 1.344 379 K HN 0.880 nan 8.250 nan 0.000 0.558 380 C N 0.028 119.375 119.300 0.079 0.000 1.440 380 C HA -0.335 4.127 4.460 0.004 0.000 0.081 380 C C 1.710 176.722 174.990 0.036 0.000 0.614 380 C CA 1.450 60.502 59.018 0.056 0.000 0.721 380 C CB -1.434 26.335 27.740 0.048 0.000 3.213 380 C HN 1.015 nan 8.230 nan 0.000 1.086 381 N N 1.329 120.033 118.700 0.007 0.000 2.353 381 N HA 0.127 4.870 4.740 0.004 0.000 0.185 381 N C 0.144 175.602 175.510 -0.087 0.000 1.098 381 N CA 0.076 53.118 53.050 -0.014 0.000 0.872 381 N CB -0.062 38.421 38.487 -0.007 0.000 0.970 381 N HN 0.693 nan 8.380 nan 0.000 0.467 382 R N 1.140 121.554 120.500 -0.143 0.000 2.221 382 R HA 0.357 4.700 4.340 0.004 0.000 0.327 382 R C -0.612 175.392 176.300 -0.493 0.000 1.033 382 R CA -0.340 55.565 56.100 -0.326 0.000 0.887 382 R CB 1.235 31.300 30.300 -0.391 0.000 1.057 382 R HN 0.206 nan 8.270 nan 0.000 0.455 383 I N 4.531 124.791 120.570 -0.517 0.000 2.330 383 I HA 0.217 4.390 4.170 0.004 0.000 0.286 383 I C -0.371 175.443 176.117 -0.505 0.000 1.025 383 I CA -0.567 60.415 61.300 -0.530 0.000 1.197 383 I CB 0.481 38.111 38.000 -0.617 0.000 1.358 383 I HN 0.386 nan 8.210 nan 0.000 0.467 384 F N 5.568 125.452 119.950 -0.110 0.000 2.456 384 F HA 0.297 4.827 4.527 0.005 0.000 0.358 384 F C 0.395 176.087 175.800 -0.180 0.000 1.095 384 F CA -0.538 57.395 58.000 -0.113 0.000 1.216 384 F CB 0.960 39.885 39.000 -0.125 0.000 1.125 384 F HN 0.077 nan 8.300 nan 0.000 0.549 385 V N 5.569 125.451 119.914 -0.053 0.000 2.350 385 V HA 0.377 4.499 4.120 0.004 0.000 0.285 385 V C -0.086 175.903 176.094 -0.175 0.000 1.014 385 V CA -0.674 61.444 62.300 -0.303 0.000 0.831 385 V CB 0.998 32.676 31.823 -0.242 0.000 1.000 385 V HN 0.525 nan 8.190 nan 0.000 0.433 386 I N 4.941 125.333 120.570 -0.298 0.000 2.362 386 I HA 0.478 4.651 4.170 0.004 0.000 0.289 386 I C -0.786 175.210 176.117 -0.203 0.000 0.994 386 I CA -0.313 60.910 61.300 -0.127 0.000 1.158 386 I CB 1.393 39.331 38.000 -0.103 0.000 1.315 386 I HN 0.356 nan 8.210 nan 0.000 0.451 387 F N 5.894 125.758 119.950 -0.143 0.000 2.404 387 F HA 0.374 4.904 4.527 0.004 0.000 0.345 387 F C 0.336 176.073 175.800 -0.105 0.000 1.110 387 F CA -0.630 57.294 58.000 -0.126 0.000 1.130 387 F CB 1.039 39.996 39.000 -0.072 0.000 1.129 387 F HN 0.246 nan 8.300 nan 0.000 0.500 388 L N 4.410 125.583 121.223 -0.083 0.000 2.387 388 L HA 0.566 4.908 4.340 0.004 0.000 0.267 388 L C 0.572 177.317 176.870 -0.208 0.000 1.197 388 L CA -0.197 54.419 54.840 -0.374 0.000 1.070 388 L CB -0.827 40.705 42.059 -0.877 0.000 1.349 388 L HN 0.887 nan 8.230 nan 0.000 0.422 389 G N 2.652 111.594 108.800 0.237 0.000 2.423 389 G HA2 -0.025 3.938 3.960 0.004 0.000 0.684 389 G HA3 -0.025 3.938 3.960 0.004 0.000 0.684 389 G C -1.096 173.888 174.900 0.139 0.000 1.309 389 G CA -1.067 44.173 45.100 0.233 0.000 0.950 389 G HN 0.255 nan 8.290 nan 0.000 0.587 390 I N 1.549 122.171 120.570 0.087 0.000 2.382 390 I HA 0.316 4.489 4.170 0.004 0.000 0.285 390 I C -1.989 174.123 176.117 -0.009 0.000 1.007 390 I CA -1.797 59.514 61.300 0.018 0.000 1.142 390 I CB 1.717 39.736 38.000 0.032 0.000 1.289 390 I HN 0.231 nan 8.210 nan 0.000 0.453 391 P HA 0.031 nan 4.420 nan 0.000 0.266 391 P C 0.914 178.194 177.300 -0.034 0.000 1.193 391 P CA 0.029 63.102 63.100 -0.046 0.000 0.770 391 P CB 0.645 32.282 31.700 -0.106 0.000 0.836 392 T N -0.935 113.611 114.554 -0.012 0.000 2.866 392 T HA 0.108 4.461 4.350 0.004 0.000 0.250 392 T C 1.211 175.903 174.700 -0.013 0.000 1.033 392 T CA 0.508 62.603 62.100 -0.009 0.000 1.145 392 T CB -1.024 67.845 68.868 0.001 0.000 0.866 392 T HN 0.486 nan 8.240 nan 0.000 0.434 393 G N 0.550 109.345 108.800 -0.008 0.000 2.750 393 G HA2 0.249 4.211 3.960 0.004 0.000 0.250 393 G HA3 0.249 4.211 3.960 0.004 0.000 0.250 393 G C 0.289 175.179 174.900 -0.017 0.000 1.230 393 G CA -0.328 44.768 45.100 -0.006 0.000 0.883 393 G HN 0.523 nan 8.290 nan 0.000 0.573 394 E N -0.910 119.283 120.200 -0.012 0.000 2.372 394 E HA 0.039 4.392 4.350 0.004 0.000 0.201 394 E C 0.649 177.247 176.600 -0.003 0.000 0.938 394 E CA -0.220 56.169 56.400 -0.018 0.000 0.944 394 E CB 0.399 30.090 29.700 -0.014 0.000 0.937 394 E HN 0.367 nan 8.360 nan 0.000 0.495 395 K N 2.057 122.463 120.400 0.010 0.000 2.322 395 K HA 0.218 4.540 4.320 0.004 0.000 0.283 395 K C -0.835 175.788 176.600 0.037 0.000 1.042 395 K CA 0.206 56.510 56.287 0.028 0.000 0.958 395 K CB 0.427 32.944 32.500 0.028 0.000 0.984 395 K HN -0.102 nan 8.250 nan 0.000 0.473 396 I N 4.678 125.285 120.570 0.062 0.000 2.545 396 I HA 0.294 4.467 4.170 0.004 0.000 0.292 396 I C -1.068 175.121 176.117 0.120 0.000 1.040 396 I CA -1.466 59.888 61.300 0.090 0.000 1.068 396 I CB 2.241 40.296 38.000 0.091 0.000 1.251 396 I HN 0.322 nan 8.210 nan 0.000 0.424 397 V N 6.307 126.292 119.914 0.120 0.000 2.376 397 V HA 0.452 4.575 4.120 0.004 0.000 0.287 397 V C -0.005 176.159 176.094 0.118 0.000 1.015 397 V CA -0.532 61.835 62.300 0.111 0.000 0.834 397 V CB 1.460 33.331 31.823 0.080 0.000 1.001 397 V HN 0.480 nan 8.190 nan 0.000 0.428 398 I N 3.809 124.454 120.570 0.125 0.000 2.312 398 I HA 0.299 4.472 4.170 0.004 0.000 0.291 398 I C 0.727 176.899 176.117 0.090 0.000 1.031 398 I CA -0.190 61.172 61.300 0.102 0.000 1.293 398 I CB 0.843 38.910 38.000 0.111 0.000 1.403 398 I HN 0.669 nan 8.210 nan 0.000 0.484 399 E N 5.808 126.051 120.200 0.072 0.000 2.383 399 E HA 0.021 4.374 4.350 0.004 0.000 0.264 399 E C -0.526 176.115 176.600 0.070 0.000 1.050 399 E CA -0.268 56.170 56.400 0.063 0.000 0.896 399 E CB 0.391 30.119 29.700 0.046 0.000 0.982 399 E HN 0.499 nan 8.360 nan 0.000 0.424 400 D N 1.427 121.862 120.400 0.058 0.000 3.142 400 D HA -0.205 4.438 4.640 0.004 0.000 0.221 400 D C -0.916 175.425 176.300 0.069 0.000 1.193 400 D CA 0.712 54.743 54.000 0.052 0.000 0.900 400 D CB -0.687 40.135 40.800 0.035 0.000 0.886 400 D HN 0.118 nan 8.370 nan 0.000 0.399 401 L N 0.756 122.028 121.223 0.082 0.000 2.830 401 L HA 0.340 4.683 4.340 0.004 0.000 0.259 401 L C -1.869 175.068 176.870 0.112 0.000 0.926 401 L CA -0.394 54.511 54.840 0.108 0.000 0.993 401 L CB 1.696 43.854 42.059 0.165 0.000 1.589 401 L HN 0.115 nan 8.230 nan 0.000 0.460 402 N N 4.528 123.295 118.700 0.111 0.000 2.346 402 N HA 0.699 5.442 4.740 0.004 0.000 0.289 402 N C -1.475 174.114 175.510 0.131 0.000 1.027 402 N CA -0.713 52.407 53.050 0.116 0.000 0.864 402 N CB 2.062 40.602 38.487 0.089 0.000 1.370 402 N HN 0.543 nan 8.380 nan 0.000 0.481 403 L N 1.822 123.127 121.223 0.137 0.000 2.312 403 L HA 0.269 4.611 4.340 0.004 0.000 0.281 403 L C 1.401 178.351 176.870 0.134 0.000 1.070 403 L CA -0.141 54.760 54.840 0.102 0.000 0.805 403 L CB 1.490 43.532 42.059 -0.028 0.000 1.174 403 L HN 0.709 nan 8.230 nan 0.000 0.434 404 S N 1.408 117.176 115.700 0.113 0.000 2.470 404 S HA 0.113 4.586 4.470 0.004 0.000 0.222 404 S C 0.978 175.643 174.600 0.108 0.000 1.024 404 S CA 0.064 58.329 58.200 0.108 0.000 0.931 404 S CB 0.121 63.375 63.200 0.089 0.000 0.791 404 S HN 0.658 nan 8.310 nan 0.000 0.513 405 A N 1.292 124.156 122.820 0.073 0.000 2.583 405 A HA 0.499 4.822 4.320 0.004 0.000 0.231 405 A C 1.521 179.193 177.584 0.146 0.000 1.065 405 A CA 0.303 52.369 52.037 0.049 0.000 0.760 405 A CB -0.488 18.478 19.000 -0.055 0.000 1.001 405 A HN 0.470 nan 8.150 nan 0.000 0.509 406 G N -0.387 108.495 108.800 0.137 0.000 2.408 406 G HA2 0.261 4.223 3.960 0.004 0.000 0.213 406 G HA3 0.261 4.223 3.960 0.004 0.000 0.213 406 G C 0.794 175.893 174.900 0.332 0.000 1.177 406 G CA 1.304 46.532 45.100 0.213 0.000 0.802 406 G HN 1.186 nan 8.290 nan 0.000 0.533 407 T N 0.003 114.659 114.554 0.169 0.000 2.809 407 T HA 0.552 4.905 4.350 0.004 0.000 0.284 407 T C -1.002 173.681 174.700 -0.028 0.000 0.992 407 T CA -0.628 61.569 62.100 0.161 0.000 0.957 407 T CB 1.628 70.561 68.868 0.108 0.000 0.942 407 T HN -0.027 nan 8.240 nan 0.000 0.439 408 V N 6.214 126.080 119.914 -0.079 0.000 2.472 408 V HA 0.655 4.777 4.120 0.004 0.000 0.290 408 V C 0.408 176.512 176.094 0.016 0.000 1.037 408 V CA -0.802 61.392 62.300 -0.176 0.000 0.908 408 V CB 1.492 33.079 31.823 -0.393 0.000 0.985 408 V HN 0.858 nan 8.190 nan 0.000 0.454 409 R N 1.144 121.660 120.500 0.026 0.000 2.795 409 R HA 0.412 4.755 4.340 0.004 0.000 0.275 409 R C -0.763 175.619 176.300 0.137 0.000 0.981 409 R CA -0.863 55.286 56.100 0.081 0.000 0.917 409 R CB 1.890 32.218 30.300 0.047 0.000 1.202 409 R HN 0.860 nan 8.270 nan 0.000 0.469 410 H N 3.788 122.897 119.070 0.064 0.000 2.800 410 H HA 0.003 4.562 4.556 0.005 0.000 0.291 410 H C 0.368 175.770 175.328 0.123 0.000 1.076 410 H CA 0.104 56.211 56.048 0.098 0.000 1.452 410 H CB 0.590 30.387 29.762 0.059 0.000 1.461 410 H HN 0.638 nan 8.280 nan 0.000 0.488 411 F N 5.238 125.029 119.950 -0.265 0.000 2.091 411 F HA -0.272 4.258 4.527 0.004 0.000 0.299 411 F C 1.808 177.476 175.800 -0.219 0.000 1.103 411 F CA 1.620 59.528 58.000 -0.154 0.000 1.228 411 F CB -0.154 38.837 39.000 -0.014 0.000 0.984 411 F HN 0.545 nan 8.300 nan 0.000 0.477 412 L N 0.077 121.106 121.223 -0.323 0.000 2.217 412 L HA -0.078 4.265 4.340 0.004 0.000 0.211 412 L C 2.359 179.142 176.870 -0.145 0.000 1.107 412 L CA 2.232 56.920 54.840 -0.253 0.000 0.783 412 L CB -0.776 41.240 42.059 -0.071 0.000 0.919 412 L HN 0.464 nan 8.230 nan 0.000 0.442 413 T N -5.818 108.786 114.554 0.084 0.000 3.034 413 T HA 0.411 4.763 4.350 0.004 0.000 0.248 413 T C 1.537 176.247 174.700 0.018 0.000 1.040 413 T CA 0.469 62.633 62.100 0.107 0.000 1.107 413 T CB 0.473 69.466 68.868 0.208 0.000 0.932 413 T HN 0.392 nan 8.240 nan 0.000 0.474 414 G N 1.282 110.096 108.800 0.023 0.000 2.284 414 G HA2 -0.199 3.764 3.960 0.004 0.000 0.216 414 G HA3 -0.199 3.764 3.960 0.004 0.000 0.216 414 G C -0.058 174.869 174.900 0.045 0.000 1.009 414 G CA -0.170 44.922 45.100 -0.014 0.000 0.625 414 G HN 0.534 nan 8.290 nan 0.000 0.501 415 E N 1.969 122.217 120.200 0.080 0.000 3.072 415 E HA 0.015 4.368 4.350 0.004 0.000 0.241 415 E C 1.073 177.723 176.600 0.083 0.000 0.962 415 E CA 0.369 56.809 56.400 0.067 0.000 0.955 415 E CB 0.368 30.093 29.700 0.042 0.000 0.899 415 E HN 0.558 nan 8.360 nan 0.000 0.547 416 R N 2.584 123.123 120.500 0.065 0.000 2.758 416 R HA 0.125 4.468 4.340 0.004 0.000 0.263 416 R C -0.038 176.320 176.300 0.098 0.000 1.010 416 R CA 0.346 56.496 56.100 0.083 0.000 1.114 416 R CB 0.410 30.753 30.300 0.070 0.000 0.985 416 R HN 0.394 nan 8.270 nan 0.000 0.439 417 L N 0.573 121.881 121.223 0.143 0.000 2.376 417 L HA 0.350 4.693 4.340 0.004 0.000 0.258 417 L C -0.493 176.517 176.870 0.232 0.000 1.013 417 L CA -0.874 54.059 54.840 0.154 0.000 0.822 417 L CB 2.202 44.354 42.059 0.155 0.000 1.388 417 L HN 0.508 nan 8.230 nan 0.000 0.413 418 S N 1.229 117.028 115.700 0.166 0.000 2.475 418 S HA 0.770 5.243 4.470 0.004 0.000 0.281 418 S C -0.959 173.756 174.600 0.193 0.000 1.198 418 S CA -0.376 57.888 58.200 0.106 0.000 1.063 418 S CB 0.083 63.302 63.200 0.033 0.000 0.972 418 S HN 0.401 nan 8.310 nan 0.000 0.486 419 F N 2.247 122.218 119.950 0.035 0.000 2.668 419 F HA 0.820 5.350 4.527 0.005 0.000 0.309 419 F C -1.261 174.563 175.800 0.039 0.000 1.117 419 F CA -1.215 56.812 58.000 0.044 0.000 0.951 419 F CB 1.092 40.125 39.000 0.055 0.000 1.323 419 F HN 0.527 nan 8.300 nan 0.000 0.451 420 K N 0.867 121.320 120.400 0.087 0.000 2.562 420 K HA 0.441 4.764 4.320 0.004 0.000 0.267 420 K C -1.960 174.725 176.600 0.142 0.000 0.938 420 K CA -1.003 55.290 56.287 0.009 0.000 0.840 420 K CB 1.624 34.087 32.500 -0.063 0.000 1.390 420 K HN 0.536 nan 8.250 nan 0.000 0.428 421 N N 1.795 120.574 118.700 0.131 0.000 2.402 421 N HA 0.079 4.822 4.740 0.004 0.000 0.259 421 N C -0.792 174.764 175.510 0.077 0.000 1.167 421 N CA -0.175 52.948 53.050 0.123 0.000 0.949 421 N CB 1.085 39.639 38.487 0.113 0.000 1.212 421 N HN 0.352 nan 8.380 nan 0.000 0.493 422 V N 2.461 122.421 119.914 0.077 0.000 2.221 422 V HA 0.348 4.471 4.120 0.004 0.000 0.258 422 V C 1.204 177.329 176.094 0.051 0.000 1.179 422 V CA 0.257 62.591 62.300 0.055 0.000 1.022 422 V CB -0.266 31.591 31.823 0.056 0.000 1.228 422 V HN 0.965 nan 8.190 nan 0.000 0.487 423 G N 5.462 114.288 108.800 0.044 0.000 2.523 423 G HA2 -0.308 3.655 3.960 0.004 0.000 0.271 423 G HA3 -0.308 3.655 3.960 0.004 0.000 0.271 423 G C 0.595 175.521 174.900 0.043 0.000 1.146 423 G CA 0.384 45.507 45.100 0.038 0.000 0.961 423 G HN 0.790 nan 8.290 nan 0.000 0.549 424 K N 1.191 121.616 120.400 0.041 0.000 2.417 424 K HA 0.408 4.731 4.320 0.004 0.000 0.196 424 K C 0.548 177.181 176.600 0.055 0.000 1.023 424 K CA 0.735 57.047 56.287 0.042 0.000 1.122 424 K CB 0.152 32.670 32.500 0.031 0.000 0.850 424 K HN 0.422 nan 8.250 nan 0.000 0.521 425 N N 0.300 119.039 118.700 0.064 0.000 2.890 425 N HA 0.540 5.283 4.740 0.004 0.000 0.317 425 N C -1.944 173.625 175.510 0.099 0.000 1.355 425 N CA -0.962 52.136 53.050 0.080 0.000 0.803 425 N CB 1.352 39.882 38.487 0.072 0.000 1.465 425 N HN 0.037 nan 8.380 nan 0.000 0.591 426 L N -0.057 121.236 121.223 0.118 0.000 2.439 426 L HA 0.490 4.832 4.340 0.004 0.000 0.270 426 L C -1.360 175.602 176.870 0.153 0.000 0.972 426 L CA -0.251 54.679 54.840 0.150 0.000 0.836 426 L CB 1.511 43.668 42.059 0.162 0.000 1.255 426 L HN 0.527 nan 8.230 nan 0.000 0.404 427 E N 5.939 126.233 120.200 0.158 0.000 2.191 427 E HA 0.682 5.034 4.350 0.004 0.000 0.274 427 E C -1.059 175.651 176.600 0.183 0.000 0.948 427 E CA -0.619 55.867 56.400 0.143 0.000 0.802 427 E CB 2.480 32.241 29.700 0.102 0.000 1.137 427 E HN 0.516 nan 8.360 nan 0.000 0.397 428 I N 0.696 121.366 120.570 0.166 0.000 2.969 428 I HA 0.348 4.521 4.170 0.004 0.000 0.307 428 I C -0.550 175.634 176.117 0.112 0.000 1.149 428 I CA -0.933 60.476 61.300 0.181 0.000 1.008 428 I CB 2.612 40.726 38.000 0.189 0.000 1.232 428 I HN 0.350 nan 8.210 nan 0.000 0.435 429 T N 3.478 118.090 114.554 0.097 0.000 2.815 429 T HA 0.467 4.820 4.350 0.004 0.000 0.289 429 T C -0.520 174.198 174.700 0.029 0.000 1.000 429 T CA -0.427 61.703 62.100 0.050 0.000 0.958 429 T CB 1.428 70.320 68.868 0.040 0.000 0.944 429 T HN 0.218 nan 8.240 nan 0.000 0.442 430 V N 6.418 126.329 119.914 -0.004 0.000 2.334 430 V HA 0.340 4.463 4.120 0.004 0.000 0.281 430 V C -2.352 173.708 176.094 -0.056 0.000 1.016 430 V CA -2.395 59.884 62.300 -0.035 0.000 0.832 430 V CB 1.281 33.070 31.823 -0.056 0.000 0.999 430 V HN 0.621 nan 8.190 nan 0.000 0.439 431 P HA 0.060 nan 4.420 nan 0.000 0.264 431 P C 0.866 178.118 177.300 -0.081 0.000 1.193 431 P CA 0.043 63.104 63.100 -0.066 0.000 0.763 431 P CB 0.595 32.252 31.700 -0.072 0.000 0.810 432 K N 4.128 124.495 120.400 -0.055 0.000 2.286 432 K HA -0.219 4.103 4.320 0.004 0.000 0.203 432 K C 1.378 177.946 176.600 -0.054 0.000 1.045 432 K CA 1.619 57.878 56.287 -0.047 0.000 0.935 432 K CB 0.059 32.542 32.500 -0.029 0.000 0.737 432 K HN 0.441 nan 8.250 nan 0.000 0.460 433 K N -0.007 120.355 120.400 -0.064 0.000 2.097 433 K HA -0.125 4.198 4.320 0.004 0.000 0.205 433 K C 2.118 178.666 176.600 -0.088 0.000 1.050 433 K CA 1.144 57.395 56.287 -0.060 0.000 0.938 433 K CB -0.280 32.186 32.500 -0.056 0.000 0.718 433 K HN 0.069 nan 8.250 nan 0.000 0.442 434 L N 1.245 122.366 121.223 -0.170 0.000 2.007 434 L HA -0.086 4.257 4.340 0.004 0.000 0.205 434 L C 2.539 179.333 176.870 -0.126 0.000 1.073 434 L CA 0.932 55.573 54.840 -0.331 0.000 0.744 434 L CB -0.700 40.904 42.059 -0.758 0.000 0.898 434 L HN 0.071 nan 8.230 nan 0.000 0.435 435 L N -0.143 121.026 121.223 -0.091 0.000 2.089 435 L HA -0.265 4.077 4.340 0.004 0.000 0.213 435 L C 2.463 179.349 176.870 0.027 0.000 1.079 435 L CA 1.398 56.233 54.840 -0.008 0.000 0.758 435 L CB -0.618 41.417 42.059 -0.040 0.000 0.891 435 L HN 0.359 nan 8.230 nan 0.000 0.433 436 E N -0.668 119.535 120.200 0.005 0.000 2.418 436 E HA -0.141 4.212 4.350 0.004 0.000 0.197 436 E C 2.046 178.674 176.600 0.048 0.000 1.026 436 E CA 1.431 57.844 56.400 0.022 0.000 0.862 436 E CB 0.088 29.791 29.700 0.005 0.000 0.799 436 E HN 0.661 nan 8.360 nan 0.000 0.518 437 T N -1.549 113.047 114.554 0.070 0.000 3.009 437 T HA -0.016 4.336 4.350 0.004 0.000 0.258 437 T C 0.817 175.611 174.700 0.158 0.000 1.063 437 T CA -0.107 62.054 62.100 0.102 0.000 1.139 437 T CB 0.102 69.036 68.868 0.109 0.000 0.890 437 T HN -0.161 nan 8.240 nan 0.000 0.471 438 D N 2.222 122.754 120.400 0.220 0.000 2.400 438 D HA 0.288 4.931 4.640 0.004 0.000 0.238 438 D C -0.404 176.037 176.300 0.234 0.000 1.157 438 D CA 0.380 54.553 54.000 0.288 0.000 0.889 438 D CB 1.240 42.213 40.800 0.288 0.000 1.199 438 D HN 0.302 nan 8.370 nan 0.000 0.436 439 S N 0.889 116.781 115.700 0.321 0.000 2.478 439 S HA 0.392 4.865 4.470 0.004 0.000 0.312 439 S C 1.212 175.975 174.600 0.272 0.000 1.094 439 S CA -0.624 57.736 58.200 0.268 0.000 1.081 439 S CB 0.109 63.493 63.200 0.306 0.000 1.007 439 S HN 0.532 nan 8.310 nan 0.000 0.475 440 I N 1.816 122.474 120.570 0.147 0.000 4.000 440 I HA -0.318 3.855 4.170 0.004 0.000 0.127 440 I C 0.609 176.793 176.117 0.112 0.000 0.452 440 I CA 1.794 63.124 61.300 0.051 0.000 1.207 440 I CB -1.888 36.042 38.000 -0.117 0.000 1.064 440 I HN 0.730 nan 8.210 nan 0.000 0.203 441 T N -0.604 114.032 114.554 0.136 0.000 2.928 441 T HA 0.635 4.988 4.350 0.004 0.000 0.296 441 T C -0.789 173.927 174.700 0.026 0.000 1.000 441 T CA -0.824 61.341 62.100 0.108 0.000 0.989 441 T CB 2.343 71.290 68.868 0.132 0.000 1.005 441 T HN 0.285 nan 8.240 nan 0.000 0.442 442 L N 4.229 125.494 121.223 0.069 0.000 2.369 442 L HA 0.618 4.960 4.340 0.004 0.000 0.279 442 L C -0.852 176.079 176.870 0.101 0.000 1.108 442 L CA -0.036 54.810 54.840 0.009 0.000 0.852 442 L CB 0.294 42.165 42.059 -0.314 0.000 1.169 442 L HN 0.640 nan 8.230 nan 0.000 0.452 443 V N 7.080 127.046 119.914 0.086 0.000 2.384 443 V HA 0.428 4.551 4.120 0.004 0.000 0.287 443 V C 0.310 176.495 176.094 0.152 0.000 1.020 443 V CA -0.547 61.805 62.300 0.086 0.000 0.850 443 V CB 1.254 33.020 31.823 -0.094 0.000 0.987 443 V HN 0.683 nan 8.190 nan 0.000 0.436 444 L N 3.638 124.980 121.223 0.198 0.000 2.358 444 L HA 0.692 5.035 4.340 0.004 0.000 0.268 444 L C -0.002 176.961 176.870 0.155 0.000 1.032 444 L CA -0.543 54.406 54.840 0.181 0.000 0.805 444 L CB 1.842 44.017 42.059 0.193 0.000 1.253 444 L HN 0.650 nan 8.230 nan 0.000 0.452 445 E N 1.052 121.313 120.200 0.102 0.000 2.255 445 E HA 0.593 4.945 4.350 0.004 0.000 0.256 445 E C -1.523 175.004 176.600 -0.121 0.000 0.887 445 E CA -0.575 55.821 56.400 -0.006 0.000 0.782 445 E CB 1.797 31.566 29.700 0.115 0.000 1.214 445 E HN 0.663 nan 8.360 nan 0.000 0.417 446 A N 3.396 126.080 122.820 -0.226 0.000 2.324 446 A HA 0.638 4.961 4.320 0.004 0.000 0.330 446 A C -0.925 176.523 177.584 -0.227 0.000 1.165 446 A CA -0.616 51.278 52.037 -0.238 0.000 0.813 446 A CB 1.548 20.380 19.000 -0.281 0.000 1.197 446 A HN 0.395 nan 8.150 nan 0.000 0.484 447 V N 4.102 123.922 119.914 -0.157 0.000 2.380 447 V HA 0.307 4.430 4.120 0.004 0.000 0.286 447 V C 0.125 176.182 176.094 -0.061 0.000 1.015 447 V CA -0.575 61.661 62.300 -0.107 0.000 0.834 447 V CB 1.065 32.847 31.823 -0.068 0.000 1.009 447 V HN 1.071 nan 8.190 nan 0.000 0.428 448 E N 0.000 120.173 120.200 -0.045 0.000 2.725 448 E HA 0.000 4.353 4.350 0.004 0.000 0.291 448 E CA 0.000 56.402 56.400 0.003 0.000 0.976 448 E CB 0.000 29.718 29.700 0.030 0.000 0.812 448 E HN 0.000 nan 8.360 nan 0.000 0.440