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 3kdo_1_H DATA FIRST_RESID 7 DATA SEQUENCE TIYDYYVDKG YEPSKKRDII AVFRVTPAEG YTIEQAAGAV AAESSTGTWT DATA SEQUENCE TLYPWYEQER WADLSAKAYD FHDMGDGSWI VRIAYPFHAF EEANLPGLLA DATA SEQUENCE SIAGNIFGMK RVKGLRLEDL YFPEKLIREF DGPAFGIEGV RKMLEIKDRP DATA SEQUENCE IYGVVPKPKV GYSPEEFEKL AYDLLSNGAD YMXDDENLTS PWYNRFEERA DATA SEQUENCE EIMAKIIDKV ENETGEKKTW FANITADLLE MEQRLEVLAD LGLKHAMVDV DATA SEQUENCE VITGWGALRY IRDLAADYGL AIHGHRAMHA AFTRNPYHGI SMFVLAKLYR DATA SEQUENCE LIGIDQLHVG TAGAGKLEGE RDITLGFVDL LRESHYKPDE NDVFHLEQKF DATA SEQUENCE YSIKAAFPTS SGGLHPGNIQ PVIEALGTDI VLQLGGGTLG HPDGPAAGAR DATA SEQUENCE AVRQAIDAIM QGIPLDEYAK THKELARALE KWGHVTPV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.748 174.700 0.080 0.000 1.109 7 T CA 0.000 62.149 62.100 0.082 0.000 1.349 7 T CB 0.000 68.898 68.868 0.051 0.000 0.612 8 I N 0.746 121.298 120.570 -0.030 0.000 3.001 8 I HA 0.080 4.249 4.170 -0.002 0.000 0.268 8 I C 1.294 177.545 176.117 0.222 0.000 1.267 8 I CA 1.001 62.313 61.300 0.020 0.000 1.472 8 I CB -0.064 37.864 38.000 -0.120 0.000 1.089 8 I HN 0.342 nan 8.210 nan 0.000 0.468 9 Y N 0.983 121.449 120.300 0.277 0.000 2.337 9 Y HA -0.124 4.425 4.550 -0.002 0.000 0.293 9 Y C 2.161 178.267 175.900 0.344 0.000 1.123 9 Y CA 0.739 59.008 58.100 0.283 0.000 1.201 9 Y CB -0.658 37.885 38.460 0.140 0.000 1.011 9 Y HN 0.244 nan 8.280 nan 0.000 0.545 10 D N -1.164 119.476 120.400 0.399 0.000 2.219 10 D HA -0.213 4.425 4.640 -0.002 0.000 0.205 10 D C 1.847 178.301 176.300 0.256 0.000 0.970 10 D CA 0.911 55.074 54.000 0.271 0.000 0.851 10 D CB -0.655 40.254 40.800 0.182 0.000 0.943 10 D HN 0.467 nan 8.370 nan 0.000 0.488 11 Y N 0.121 120.529 120.300 0.179 0.000 2.403 11 Y HA -0.243 4.306 4.550 -0.002 0.000 0.291 11 Y C 1.157 177.006 175.900 -0.086 0.000 1.143 11 Y CA 1.275 59.393 58.100 0.029 0.000 1.257 11 Y CB -0.309 38.146 38.460 -0.008 0.000 0.984 11 Y HN -0.019 nan 8.280 nan 0.000 0.550 12 Y N -0.545 119.829 120.300 0.124 0.000 2.490 12 Y HA 0.187 4.736 4.550 -0.002 0.000 0.281 12 Y C 0.266 176.131 175.900 -0.058 0.000 1.174 12 Y CA -0.332 57.766 58.100 -0.003 0.000 1.295 12 Y CB 0.135 38.658 38.460 0.106 0.000 1.062 12 Y HN -0.201 nan 8.280 nan 0.000 0.522 13 V N 1.237 121.197 119.914 0.078 0.000 2.383 13 V HA 0.190 4.308 4.120 -0.002 0.000 0.275 13 V C -0.573 175.522 176.094 0.002 0.000 1.036 13 V CA -0.453 61.902 62.300 0.092 0.000 0.889 13 V CB 1.384 33.266 31.823 0.098 0.000 0.985 13 V HN 0.072 nan 8.190 nan 0.000 0.459 14 D N 3.592 124.033 120.400 0.069 0.000 2.472 14 D HA 0.256 4.895 4.640 -0.002 0.000 0.248 14 D C 0.755 177.171 176.300 0.192 0.000 1.271 14 D CA -0.468 53.567 54.000 0.059 0.000 0.888 14 D CB 1.063 41.851 40.800 -0.019 0.000 1.337 14 D HN 0.440 nan 8.370 nan 0.000 0.526 15 K N 0.442 120.933 120.400 0.152 0.000 2.442 15 K HA 0.067 4.385 4.320 -0.002 0.000 0.198 15 K C 1.648 178.354 176.600 0.178 0.000 1.042 15 K CA 0.716 57.119 56.287 0.194 0.000 0.958 15 K CB 0.469 33.008 32.500 0.065 0.000 0.766 15 K HN 0.312 nan 8.250 nan 0.000 0.474 16 G N 0.081 108.963 108.800 0.136 0.000 2.838 16 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.210 16 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.210 16 G C -0.056 174.906 174.900 0.104 0.000 1.153 16 G CA -0.272 44.886 45.100 0.096 0.000 0.778 16 G HN 0.203 nan 8.290 nan 0.000 0.539 17 Y N 1.600 121.921 120.300 0.035 0.000 2.442 17 Y HA 0.419 4.968 4.550 -0.002 0.000 0.330 17 Y C -0.066 175.772 175.900 -0.104 0.000 1.129 17 Y CA -0.893 57.185 58.100 -0.037 0.000 1.365 17 Y CB 0.908 39.338 38.460 -0.050 0.000 1.233 17 Y HN 0.065 nan 8.280 nan 0.000 0.529 18 E N 8.815 128.555 120.200 -0.766 0.000 2.145 18 E HA 0.405 4.753 4.350 -0.002 0.000 0.270 18 E C -2.753 173.270 176.600 -0.962 0.000 0.906 18 E CA -2.801 53.214 56.400 -0.641 0.000 0.761 18 E CB 0.857 30.346 29.700 -0.352 0.000 1.116 18 E HN 0.365 nan 8.360 nan 0.000 0.408 19 P HA 0.060 nan 4.420 nan 0.000 0.272 19 P C -0.686 176.478 177.300 -0.227 0.000 1.223 19 P CA -0.418 62.440 63.100 -0.403 0.000 0.784 19 P CB 1.281 32.759 31.700 -0.370 0.000 0.923 20 S N 1.276 116.940 115.700 -0.060 0.000 2.438 20 S HA 0.164 4.632 4.470 -0.002 0.000 0.293 20 S C 1.031 175.686 174.600 0.092 0.000 1.141 20 S CA -0.666 57.540 58.200 0.010 0.000 1.080 20 S CB 0.123 63.360 63.200 0.062 0.000 0.978 20 S HN 0.256 nan 8.310 nan 0.000 0.479 21 K N 3.253 123.695 120.400 0.070 0.000 2.362 21 K HA 0.031 4.349 4.320 -0.002 0.000 0.200 21 K C 1.298 178.073 176.600 0.293 0.000 1.046 21 K CA 0.790 57.161 56.287 0.140 0.000 0.952 21 K CB 0.088 32.637 32.500 0.082 0.000 0.753 21 K HN 0.505 nan 8.250 nan 0.000 0.466 22 K N 0.075 120.608 120.400 0.222 0.000 2.354 22 K HA 0.111 4.430 4.320 -0.002 0.000 0.194 22 K C 1.441 178.214 176.600 0.288 0.000 1.045 22 K CA 0.325 56.743 56.287 0.219 0.000 1.026 22 K CB 0.701 33.292 32.500 0.152 0.000 0.866 22 K HN 0.116 nan 8.250 nan 0.000 0.530 23 R N 0.179 120.876 120.500 0.329 0.000 2.453 23 R HA 0.155 4.493 4.340 -0.002 0.000 0.233 23 R C -0.286 176.278 176.300 0.441 0.000 0.895 23 R CA -0.077 56.295 56.100 0.453 0.000 1.028 23 R CB 0.829 31.292 30.300 0.273 0.000 1.255 23 R HN -0.022 nan 8.270 nan 0.000 0.571 24 D N 1.050 121.678 120.400 0.381 0.000 2.217 24 D HA 0.260 4.899 4.640 -0.002 0.000 0.243 24 D C -0.581 176.013 176.300 0.490 0.000 1.054 24 D CA -0.443 53.786 54.000 0.383 0.000 0.838 24 D CB 2.005 42.980 40.800 0.291 0.000 1.162 24 D HN -0.160 nan 8.370 nan 0.000 0.472 25 I N 2.494 123.374 120.570 0.516 0.000 2.395 25 I HA 0.212 4.381 4.170 -0.002 0.000 0.289 25 I C 0.299 176.745 176.117 0.549 0.000 1.023 25 I CA -0.153 61.467 61.300 0.533 0.000 1.350 25 I CB 0.739 39.011 38.000 0.454 0.000 1.409 25 I HN 0.155 nan 8.210 nan 0.000 0.507 26 I N 6.042 126.907 120.570 0.492 0.000 2.389 26 I HA 0.567 4.736 4.170 -0.002 0.000 0.288 26 I C -0.092 176.199 176.117 0.290 0.000 0.999 26 I CA -0.669 60.882 61.300 0.418 0.000 1.129 26 I CB 1.516 39.713 38.000 0.329 0.000 1.288 26 I HN 0.605 nan 8.210 nan 0.000 0.444 27 A N 6.791 129.806 122.820 0.324 0.000 2.260 27 A HA 0.668 4.987 4.320 -0.002 0.000 0.314 27 A C -0.451 177.124 177.584 -0.014 0.000 1.257 27 A CA -0.472 51.611 52.037 0.076 0.000 0.871 27 A CB 0.862 19.964 19.000 0.171 0.000 1.166 27 A HN 0.470 nan 8.150 nan 0.000 0.522 28 V N 3.559 123.370 119.914 -0.173 0.000 2.348 28 V HA 0.349 4.467 4.120 -0.002 0.000 0.270 28 V C -0.771 175.169 176.094 -0.257 0.000 1.037 28 V CA 0.066 62.295 62.300 -0.119 0.000 0.872 28 V CB -0.233 31.560 31.823 -0.050 0.000 1.002 28 V HN 0.674 nan 8.190 nan 0.000 0.464 29 F N 3.514 123.464 119.950 0.001 0.000 2.469 29 F HA 0.568 5.094 4.527 -0.002 0.000 0.332 29 F C 0.577 176.403 175.800 0.044 0.000 1.103 29 F CA -0.747 57.264 58.000 0.017 0.000 0.979 29 F CB 1.635 40.619 39.000 -0.026 0.000 1.137 29 F HN 0.318 nan 8.300 nan 0.000 0.463 30 R N 3.084 123.743 120.500 0.264 0.000 2.235 30 R HA 0.532 4.871 4.340 -0.002 0.000 0.338 30 R C -1.647 174.821 176.300 0.279 0.000 1.087 30 R CA -0.238 56.007 56.100 0.242 0.000 0.948 30 R CB 0.288 30.705 30.300 0.195 0.000 1.099 30 R HN 0.543 nan 8.270 nan 0.000 0.483 31 V N 4.097 124.174 119.914 0.272 0.000 2.407 31 V HA 0.268 4.387 4.120 -0.002 0.000 0.278 31 V C 0.058 176.332 176.094 0.299 0.000 1.037 31 V CA -0.429 62.011 62.300 0.233 0.000 0.900 31 V CB 1.787 33.685 31.823 0.124 0.000 0.983 31 V HN 0.716 nan 8.190 nan 0.000 0.459 32 T N 7.811 122.523 114.554 0.264 0.000 2.893 32 T HA 0.352 4.701 4.350 -0.002 0.000 0.324 32 T C -2.530 172.274 174.700 0.173 0.000 1.082 32 T CA -1.068 61.189 62.100 0.261 0.000 0.983 32 T CB 1.363 70.385 68.868 0.257 0.000 1.005 32 T HN 0.484 nan 8.240 nan 0.000 0.475 33 P HA 0.294 nan 4.420 nan 0.000 0.272 33 P C -0.474 176.895 177.300 0.115 0.000 1.223 33 P CA -0.473 62.689 63.100 0.102 0.000 0.784 33 P CB 0.614 32.387 31.700 0.122 0.000 0.923 34 A N 1.759 124.626 122.820 0.078 0.000 2.407 34 A HA 0.145 4.464 4.320 -0.002 0.000 0.248 34 A C 0.488 178.227 177.584 0.258 0.000 1.082 34 A CA -0.194 51.919 52.037 0.128 0.000 0.785 34 A CB -0.465 18.566 19.000 0.053 0.000 1.020 34 A HN 0.518 nan 8.150 nan 0.000 0.489 35 E N 0.622 120.929 120.200 0.180 0.000 2.608 35 E HA 0.311 4.659 4.350 -0.002 0.000 0.259 35 E C 1.170 177.857 176.600 0.145 0.000 0.951 35 E CA 1.852 58.337 56.400 0.141 0.000 0.945 35 E CB -0.098 29.654 29.700 0.087 0.000 0.916 35 E HN 1.653 nan 8.360 nan 0.000 0.477 36 G N 3.305 112.135 108.800 0.051 0.000 2.142 36 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.225 36 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.225 36 G C -0.736 173.941 174.900 -0.371 0.000 1.015 36 G CA 0.105 45.125 45.100 -0.133 0.000 0.716 36 G HN 0.405 nan 8.290 nan 0.000 0.508 37 Y N 0.235 120.548 120.300 0.022 0.000 2.433 37 Y HA 0.561 5.110 4.550 -0.002 0.000 0.337 37 Y C 0.814 176.710 175.900 -0.005 0.000 1.026 37 Y CA -0.262 57.843 58.100 0.009 0.000 1.037 37 Y CB 1.730 40.192 38.460 0.004 0.000 1.245 37 Y HN 0.391 nan 8.280 nan 0.000 0.443 38 T N -0.619 113.995 114.554 0.100 0.000 2.860 38 T HA 0.133 4.482 4.350 -0.002 0.000 0.299 38 T C 1.105 175.767 174.700 -0.062 0.000 1.045 38 T CA -0.432 61.664 62.100 -0.006 0.000 1.071 38 T CB 0.899 69.735 68.868 -0.054 0.000 0.985 38 T HN 0.615 nan 8.240 nan 0.000 0.537 39 I N 1.184 121.592 120.570 -0.269 0.000 2.208 39 I HA -0.068 4.101 4.170 -0.002 0.000 0.245 39 I C 2.240 178.270 176.117 -0.144 0.000 1.097 39 I CA 1.569 62.645 61.300 -0.372 0.000 1.363 39 I CB -0.870 36.483 38.000 -1.079 0.000 1.051 39 I HN 0.843 nan 8.210 nan 0.000 0.413 40 E N 0.282 120.363 120.200 -0.198 0.000 2.114 40 E HA -0.300 4.049 4.350 -0.002 0.000 0.199 40 E C 2.232 178.842 176.600 0.017 0.000 1.008 40 E CA 1.915 58.256 56.400 -0.098 0.000 0.810 40 E CB -0.345 29.238 29.700 -0.194 0.000 0.739 40 E HN 0.635 nan 8.360 nan 0.000 0.456 41 Q N -0.439 119.374 119.800 0.021 0.000 2.119 41 Q HA -0.076 4.263 4.340 -0.002 0.000 0.201 41 Q C 2.167 178.163 176.000 -0.007 0.000 0.972 41 Q CA 1.246 57.097 55.803 0.079 0.000 0.847 41 Q CB -0.138 28.712 28.738 0.187 0.000 0.903 41 Q HN 0.320 nan 8.270 nan 0.000 0.433 42 A N 1.240 124.037 122.820 -0.038 0.000 1.832 42 A HA -0.077 4.241 4.320 -0.002 0.000 0.214 42 A C 2.346 179.846 177.584 -0.140 0.000 1.200 42 A CA 1.479 53.444 52.037 -0.120 0.000 0.610 42 A CB -1.061 17.892 19.000 -0.078 0.000 0.842 42 A HN 0.379 nan 8.150 nan 0.000 0.444 43 A N -0.471 122.310 122.820 -0.065 0.000 1.948 43 A HA 0.005 4.324 4.320 -0.002 0.000 0.220 43 A C 2.406 179.953 177.584 -0.062 0.000 1.177 43 A CA 2.219 54.209 52.037 -0.078 0.000 0.636 43 A CB -1.505 17.511 19.000 0.027 0.000 0.815 43 A HN 0.849 nan 8.150 nan 0.000 0.449 44 G N -0.802 108.010 108.800 0.020 0.000 2.422 44 G HA2 0.002 3.961 3.960 -0.002 0.000 0.218 44 G HA3 0.002 3.961 3.960 -0.002 0.000 0.218 44 G C 1.691 176.567 174.900 -0.041 0.000 1.146 44 G CA 1.426 46.582 45.100 0.093 0.000 0.769 44 G HN 0.840 nan 8.290 nan 0.000 0.547 45 A N -0.028 122.613 122.820 -0.298 0.000 1.929 45 A HA 0.191 4.509 4.320 -0.002 0.000 0.216 45 A C 2.588 179.910 177.584 -0.437 0.000 1.176 45 A CA 1.591 53.197 52.037 -0.718 0.000 0.628 45 A CB -0.442 18.043 19.000 -0.859 0.000 0.816 45 A HN 0.226 nan 8.150 nan 0.000 0.444 46 V N -0.024 119.676 119.914 -0.356 0.000 2.270 46 V HA -0.230 3.889 4.120 -0.002 0.000 0.245 46 V C 3.077 178.986 176.094 -0.309 0.000 1.043 46 V CA 1.965 64.030 62.300 -0.392 0.000 1.014 46 V CB -1.309 30.191 31.823 -0.538 0.000 0.645 46 V HN 0.583 nan 8.190 nan 0.000 0.447 47 A N -0.087 122.589 122.820 -0.241 0.000 1.940 47 A HA -0.135 4.183 4.320 -0.002 0.000 0.219 47 A C 2.375 179.803 177.584 -0.260 0.000 1.176 47 A CA 2.258 54.202 52.037 -0.156 0.000 0.631 47 A CB -0.739 18.222 19.000 -0.066 0.000 0.814 47 A HN 0.587 nan 8.150 nan 0.000 0.446 48 A N -0.741 121.764 122.820 -0.525 0.000 1.897 48 A HA -0.070 4.249 4.320 -0.002 0.000 0.215 48 A C 1.893 179.286 177.584 -0.319 0.000 1.181 48 A CA 1.455 52.893 52.037 -0.999 0.000 0.620 48 A CB -0.323 18.192 19.000 -0.808 0.000 0.821 48 A HN 0.406 nan 8.150 nan 0.000 0.443 49 E N 0.493 120.609 120.200 -0.140 0.000 2.358 49 E HA -0.061 4.288 4.350 -0.002 0.000 0.195 49 E C 1.644 178.238 176.600 -0.009 0.000 1.010 49 E CA 1.104 57.489 56.400 -0.026 0.000 0.856 49 E CB -0.157 29.518 29.700 -0.041 0.000 0.795 49 E HN 0.708 nan 8.360 nan 0.000 0.504 50 S N -0.879 114.819 115.700 -0.003 0.000 2.572 50 S HA 0.155 4.624 4.470 -0.002 0.000 0.228 50 S C 1.296 176.033 174.600 0.229 0.000 0.963 50 S CA 0.310 58.571 58.200 0.102 0.000 0.939 50 S CB 0.268 63.545 63.200 0.129 0.000 0.804 50 S HN 0.146 nan 8.310 nan 0.000 0.480 51 S N 1.434 117.224 115.700 0.151 0.000 4.585 51 S HA 0.195 4.664 4.470 -0.002 0.000 0.155 51 S C 1.205 175.862 174.600 0.096 0.000 0.954 51 S CA 0.567 58.864 58.200 0.162 0.000 1.213 51 S CB -0.167 63.146 63.200 0.188 0.000 1.901 51 S HN 0.538 nan 8.310 nan 0.000 0.805 52 T N -0.821 113.818 114.554 0.141 0.000 3.016 52 T HA 0.503 4.852 4.350 -0.002 0.000 0.271 52 T C 0.794 175.688 174.700 0.324 0.000 0.968 52 T CA 0.350 62.575 62.100 0.209 0.000 0.891 52 T CB 0.172 69.141 68.868 0.168 0.000 1.149 52 T HN 0.762 nan 8.240 nan 0.000 0.524 53 G N 0.244 109.169 108.800 0.208 0.000 2.502 53 G HA2 0.565 4.524 3.960 -0.002 0.000 0.305 53 G HA3 0.565 4.524 3.960 -0.002 0.000 0.305 53 G C -0.643 174.313 174.900 0.093 0.000 1.190 53 G CA -0.154 45.053 45.100 0.179 0.000 0.933 53 G HN 0.291 nan 8.290 nan 0.000 0.503 54 T N -1.637 112.932 114.554 0.025 0.000 2.565 54 T HA 0.428 4.777 4.350 -0.002 0.000 0.266 54 T C 0.170 174.823 174.700 -0.079 0.000 0.905 54 T CA -0.261 61.864 62.100 0.042 0.000 1.122 54 T CB 0.643 69.481 68.868 -0.050 0.000 1.437 54 T HN 0.701 nan 8.240 nan 0.000 0.506 55 W N 0.780 122.045 121.300 -0.058 0.000 3.211 55 W HA 0.396 5.055 4.660 -0.002 0.000 0.292 55 W C 0.261 176.673 176.519 -0.177 0.000 1.268 55 W CA 0.152 57.450 57.345 -0.079 0.000 1.702 55 W CB -0.824 28.716 29.460 0.133 0.000 1.092 55 W HN 0.555 nan 8.180 nan 0.000 0.643 56 T N 1.553 115.626 114.554 -0.802 0.000 2.838 56 T HA 0.392 4.740 4.350 -0.002 0.000 0.292 56 T C -0.069 174.355 174.700 -0.459 0.000 1.113 56 T CA -0.031 61.631 62.100 -0.730 0.000 1.008 56 T CB 1.559 69.674 68.868 -1.256 0.000 1.259 56 T HN -0.013 nan 8.240 nan 0.000 0.520 57 T N 1.675 116.039 114.554 -0.316 0.000 2.913 57 T HA 0.618 4.967 4.350 -0.002 0.000 0.297 57 T C 0.088 174.673 174.700 -0.193 0.000 1.029 57 T CA -0.619 61.349 62.100 -0.220 0.000 1.104 57 T CB 0.127 68.905 68.868 -0.151 0.000 0.964 57 T HN 0.462 nan 8.240 nan 0.000 0.532 58 L N 1.344 122.479 121.223 -0.147 0.000 2.313 58 L HA 0.487 4.826 4.340 -0.002 0.000 0.268 58 L C -0.448 176.461 176.870 0.064 0.000 1.010 58 L CA -1.558 53.266 54.840 -0.027 0.000 0.814 58 L CB 1.458 43.514 42.059 -0.005 0.000 1.304 58 L HN 0.692 nan 8.230 nan 0.000 0.441 59 Y N 3.307 123.659 120.300 0.087 0.000 2.335 59 Y HA 0.236 4.784 4.550 -0.002 0.000 0.331 59 Y C -1.885 174.130 175.900 0.192 0.000 1.094 59 Y CA -2.031 56.132 58.100 0.105 0.000 1.253 59 Y CB 0.917 39.442 38.460 0.108 0.000 1.203 59 Y HN 0.225 nan 8.280 nan 0.000 0.508 60 P HA -0.040 nan 4.420 nan 0.000 0.266 60 P C -0.294 176.842 177.300 -0.272 0.000 1.419 60 P CA 0.397 63.164 63.100 -0.554 0.000 1.112 60 P CB -0.392 30.940 31.700 -0.614 0.000 1.438 61 W N 4.163 125.394 121.300 -0.114 0.000 2.499 61 W HA 0.215 4.874 4.660 -0.002 0.000 0.362 61 W C -1.164 175.424 176.519 0.114 0.000 0.945 61 W CA -0.749 56.648 57.345 0.086 0.000 1.721 61 W CB -0.789 28.817 29.460 0.244 0.000 1.156 61 W HN 0.168 nan 8.180 nan 0.000 0.547 62 Y N -0.919 119.048 120.300 -0.557 0.000 2.609 62 Y HA 0.576 5.125 4.550 -0.002 0.000 0.342 62 Y C -0.123 175.579 175.900 -0.329 0.000 1.058 62 Y CA -2.048 55.700 58.100 -0.586 0.000 1.055 62 Y CB 0.474 38.324 38.460 -1.016 0.000 1.292 62 Y HN -0.041 nan 8.280 nan 0.000 0.476 63 E N 1.924 122.050 120.200 -0.122 0.000 2.271 63 E HA -0.061 4.288 4.350 -0.002 0.000 0.255 63 E C 0.705 177.266 176.600 -0.065 0.000 1.177 63 E CA -0.002 56.333 56.400 -0.109 0.000 0.946 63 E CB 0.880 30.565 29.700 -0.025 0.000 1.009 63 E HN 0.795 nan 8.360 nan 0.000 0.451 64 Q N 3.711 123.372 119.800 -0.231 0.000 2.133 64 Q HA -0.306 4.033 4.340 -0.002 0.000 0.208 64 Q C 2.097 178.175 176.000 0.131 0.000 0.991 64 Q CA 2.907 58.638 55.803 -0.121 0.000 0.867 64 Q CB -0.204 28.411 28.738 -0.204 0.000 0.911 64 Q HN 0.771 nan 8.270 nan 0.000 0.417 65 E N 0.530 120.762 120.200 0.053 0.000 2.051 65 E HA -0.231 4.117 4.350 -0.002 0.000 0.192 65 E C 1.903 178.554 176.600 0.084 0.000 0.991 65 E CA 1.471 57.910 56.400 0.065 0.000 0.799 65 E CB -0.706 29.005 29.700 0.019 0.000 0.748 65 E HN 0.499 nan 8.360 nan 0.000 0.449 66 R N -1.453 119.101 120.500 0.090 0.000 2.073 66 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 66 R C 2.336 178.692 176.300 0.094 0.000 1.134 66 R CA 1.897 58.043 56.100 0.076 0.000 0.952 66 R CB -0.559 29.780 30.300 0.065 0.000 0.850 66 R HN 0.676 nan 8.270 nan 0.000 0.433 67 W N 1.036 122.331 121.300 -0.009 0.000 2.318 67 W HA -0.260 4.398 4.660 -0.002 0.000 0.313 67 W C 2.008 178.501 176.519 -0.043 0.000 1.221 67 W CA 2.424 59.748 57.345 -0.036 0.000 1.266 67 W CB -0.538 28.954 29.460 0.054 0.000 1.150 67 W HN 0.208 nan 8.180 nan 0.000 0.496 68 A N -0.128 122.631 122.820 -0.102 0.000 1.902 68 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 68 A C 1.707 179.117 177.584 -0.289 0.000 1.181 68 A CA 2.248 54.068 52.037 -0.362 0.000 0.623 68 A CB -1.323 17.683 19.000 0.011 0.000 0.818 68 A HN 0.449 nan 8.150 nan 0.000 0.443 69 D N -0.532 119.782 120.400 -0.144 0.000 2.218 69 D HA -0.067 4.571 4.640 -0.002 0.000 0.204 69 D C 1.511 177.700 176.300 -0.185 0.000 0.976 69 D CA 0.960 54.902 54.000 -0.097 0.000 0.853 69 D CB -0.114 40.691 40.800 0.009 0.000 0.939 69 D HN 0.438 nan 8.370 nan 0.000 0.481 70 L N -0.379 120.680 121.223 -0.273 0.000 2.616 70 L HA 0.231 4.570 4.340 -0.002 0.000 0.229 70 L C 0.596 177.259 176.870 -0.346 0.000 1.110 70 L CA -0.212 54.414 54.840 -0.356 0.000 0.884 70 L CB 0.271 42.141 42.059 -0.317 0.000 1.115 70 L HN -0.152 nan 8.230 nan 0.000 0.481 71 S N 0.849 116.301 115.700 -0.414 0.000 2.564 71 S HA 0.492 4.961 4.470 -0.002 0.000 0.278 71 S C 0.466 174.914 174.600 -0.253 0.000 1.333 71 S CA -0.586 57.407 58.200 -0.345 0.000 1.048 71 S CB 1.429 64.253 63.200 -0.627 0.000 0.900 71 S HN 0.267 nan 8.310 nan 0.000 0.505 72 A N 3.146 125.891 122.820 -0.124 0.000 2.287 72 A HA 0.565 4.883 4.320 -0.002 0.000 0.273 72 A C -0.207 177.227 177.584 -0.251 0.000 1.091 72 A CA -0.536 51.302 52.037 -0.331 0.000 0.817 72 A CB 0.364 18.963 19.000 -0.668 0.000 1.069 72 A HN 0.778 nan 8.150 nan 0.000 0.492 73 K N 0.624 120.817 120.400 -0.345 0.000 2.507 73 K HA 0.545 4.864 4.320 -0.002 0.000 0.252 73 K C -0.865 175.711 176.600 -0.040 0.000 0.943 73 K CA -0.396 55.754 56.287 -0.229 0.000 0.808 73 K CB 2.181 34.402 32.500 -0.466 0.000 1.142 73 K HN 0.712 nan 8.250 nan 0.000 0.426 74 A N 3.127 125.958 122.820 0.018 0.000 2.376 74 A HA 0.231 4.549 4.320 -0.002 0.000 0.298 74 A C -0.007 177.684 177.584 0.177 0.000 1.271 74 A CA -0.193 51.846 52.037 0.003 0.000 0.926 74 A CB -0.588 18.405 19.000 -0.011 0.000 1.141 74 A HN 0.946 nan 8.150 nan 0.000 0.539 75 Y N 0.174 120.521 120.300 0.080 0.000 2.426 75 Y HA 0.425 4.973 4.550 -0.002 0.000 0.249 75 Y C -0.022 176.025 175.900 0.245 0.000 1.103 75 Y CA -0.411 57.811 58.100 0.204 0.000 1.256 75 Y CB 0.588 39.189 38.460 0.236 0.000 1.208 75 Y HN 0.433 nan 8.280 nan 0.000 0.519 76 D N 0.678 120.817 120.400 -0.435 0.000 2.896 76 D HA 0.325 4.964 4.640 -0.002 0.000 0.241 76 D C -1.878 174.289 176.300 -0.222 0.000 1.188 76 D CA -0.542 53.344 54.000 -0.191 0.000 0.879 76 D CB 1.670 42.231 40.800 -0.399 0.000 1.553 76 D HN 0.078 nan 8.370 nan 0.000 0.515 77 F N 1.935 121.899 119.950 0.023 0.000 2.529 77 F HA 0.303 4.829 4.527 -0.002 0.000 0.320 77 F C -0.189 175.779 175.800 0.280 0.000 1.118 77 F CA -0.998 57.093 58.000 0.152 0.000 0.915 77 F CB 1.960 41.028 39.000 0.113 0.000 1.161 77 F HN 0.334 nan 8.300 nan 0.000 0.445 78 H N 2.063 121.339 119.070 0.343 0.000 2.906 78 H HA 0.211 4.765 4.556 -0.002 0.000 0.324 78 H C -1.093 174.280 175.328 0.074 0.000 0.973 78 H CA -0.789 55.361 56.048 0.170 0.000 1.321 78 H CB 0.885 30.643 29.762 -0.007 0.000 1.535 78 H HN 0.511 nan 8.280 nan 0.000 0.518 79 D N 5.163 125.220 120.400 -0.573 0.000 2.401 79 D HA -0.047 4.592 4.640 -0.002 0.000 0.254 79 D C 0.864 176.649 176.300 -0.859 0.000 1.192 79 D CA -0.048 53.221 54.000 -1.219 0.000 0.885 79 D CB 0.852 40.805 40.800 -1.412 0.000 1.147 79 D HN 0.591 nan 8.370 nan 0.000 0.478 80 M N 2.615 121.863 119.600 -0.587 0.000 2.334 80 M HA 0.111 4.590 4.480 -0.002 0.000 0.266 80 M C 1.739 177.899 176.300 -0.233 0.000 1.082 80 M CA 1.146 56.289 55.300 -0.261 0.000 1.141 80 M CB -0.867 31.693 32.600 -0.067 0.000 1.380 80 M HN 0.751 nan 8.290 nan 0.000 0.440 81 G N 0.994 109.607 108.800 -0.312 0.000 2.238 81 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.217 81 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.217 81 G C 0.291 175.133 174.900 -0.096 0.000 0.996 81 G CA 0.481 45.461 45.100 -0.200 0.000 0.632 81 G HN 0.536 nan 8.290 nan 0.000 0.503 82 D N 0.073 120.449 120.400 -0.041 0.000 2.342 82 D HA 0.447 5.086 4.640 -0.002 0.000 0.221 82 D C 1.708 178.040 176.300 0.054 0.000 1.101 82 D CA 0.631 54.654 54.000 0.040 0.000 0.837 82 D CB -0.171 40.711 40.800 0.136 0.000 0.938 82 D HN 1.613 nan 8.370 nan 0.000 0.508 83 G N -0.219 108.593 108.800 0.020 0.000 2.176 83 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.232 83 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.232 83 G C 0.249 175.272 174.900 0.204 0.000 0.986 83 G CA 0.190 45.352 45.100 0.103 0.000 0.643 83 G HN 0.897 nan 8.290 nan 0.000 0.522 84 S N -1.022 114.770 115.700 0.154 0.000 2.566 84 S HA 0.857 5.326 4.470 -0.002 0.000 0.298 84 S C -0.828 173.850 174.600 0.129 0.000 1.083 84 S CA -0.773 57.601 58.200 0.291 0.000 0.978 84 S CB 2.084 65.504 63.200 0.367 0.000 1.073 84 S HN 0.633 nan 8.310 nan 0.000 0.491 85 W N 0.647 122.026 121.300 0.132 0.000 2.864 85 W HA 0.598 5.256 4.660 -0.002 0.000 0.343 85 W C -0.738 175.835 176.519 0.090 0.000 1.109 85 W CA -1.134 56.274 57.345 0.106 0.000 1.192 85 W CB 1.082 30.617 29.460 0.125 0.000 1.426 85 W HN 0.456 nan 8.180 nan 0.000 0.529 86 I N 3.590 124.335 120.570 0.291 0.000 2.312 86 I HA 0.260 4.428 4.170 -0.002 0.000 0.291 86 I C -0.361 175.790 176.117 0.056 0.000 1.031 86 I CA -0.880 60.504 61.300 0.140 0.000 1.293 86 I CB 0.153 38.158 38.000 0.009 0.000 1.403 86 I HN 0.059 nan 8.210 nan 0.000 0.484 87 V N 7.852 127.748 119.914 -0.030 0.000 2.409 87 V HA 0.430 4.549 4.120 -0.002 0.000 0.291 87 V C 0.302 176.270 176.094 -0.210 0.000 1.020 87 V CA -0.861 61.263 62.300 -0.293 0.000 0.848 87 V CB 1.919 33.500 31.823 -0.403 0.000 0.990 87 V HN 0.625 nan 8.190 nan 0.000 0.430 88 R N 5.001 125.262 120.500 -0.399 0.000 2.312 88 R HA 0.716 5.054 4.340 -0.002 0.000 0.311 88 R C -0.957 175.151 176.300 -0.320 0.000 1.004 88 R CA -0.357 55.540 56.100 -0.340 0.000 0.902 88 R CB 1.433 31.404 30.300 -0.548 0.000 1.073 88 R HN 0.603 nan 8.270 nan 0.000 0.457 89 I N 1.851 122.468 120.570 0.079 0.000 2.466 89 I HA 0.406 4.574 4.170 -0.002 0.000 0.289 89 I C -0.267 175.980 176.117 0.217 0.000 1.026 89 I CA -0.940 60.433 61.300 0.122 0.000 1.078 89 I CB 2.134 40.192 38.000 0.096 0.000 1.249 89 I HN 0.608 nan 8.210 nan 0.000 0.429 90 A N 6.371 129.259 122.820 0.114 0.000 2.301 90 A HA 0.764 5.083 4.320 -0.002 0.000 0.312 90 A C -1.450 176.015 177.584 -0.197 0.000 1.182 90 A CA -0.214 51.885 52.037 0.104 0.000 0.826 90 A CB 0.399 19.454 19.000 0.091 0.000 1.134 90 A HN 0.630 nan 8.150 nan 0.000 0.501 91 Y N 2.636 123.061 120.300 0.209 0.000 2.391 91 Y HA 0.449 4.998 4.550 -0.002 0.000 0.341 91 Y C -2.205 173.814 175.900 0.198 0.000 0.965 91 Y CA -2.506 55.717 58.100 0.205 0.000 1.067 91 Y CB 2.228 40.963 38.460 0.458 0.000 1.199 91 Y HN 0.508 nan 8.280 nan 0.000 0.450 92 P HA -0.016 nan 4.420 nan 0.000 0.276 92 P C 0.504 177.836 177.300 0.053 0.000 1.235 92 P CA -0.198 62.910 63.100 0.013 0.000 0.772 92 P CB 0.593 32.141 31.700 -0.253 0.000 0.871 93 F N 3.796 123.904 119.950 0.263 0.000 2.202 93 F HA -0.202 4.324 4.527 -0.002 0.000 0.301 93 F C 1.878 177.805 175.800 0.211 0.000 1.082 93 F CA 1.347 59.525 58.000 0.297 0.000 1.313 93 F CB -1.971 37.156 39.000 0.212 0.000 1.024 93 F HN 0.445 nan 8.300 nan 0.000 0.495 94 H N -0.205 118.642 119.070 -0.372 0.000 2.556 94 H HA 0.444 4.998 4.556 -0.002 0.000 0.273 94 H C 1.576 176.821 175.328 -0.139 0.000 1.030 94 H CA 0.616 56.570 56.048 -0.157 0.000 1.156 94 H CB -0.691 28.847 29.762 -0.373 0.000 1.326 94 H HN 0.451 nan 8.280 nan 0.000 0.609 95 A N 0.555 123.060 122.820 -0.525 0.000 2.081 95 A HA 0.204 4.522 4.320 -0.002 0.000 0.214 95 A C 0.158 177.362 177.584 -0.633 0.000 1.158 95 A CA -0.085 51.536 52.037 -0.693 0.000 0.724 95 A CB -0.082 18.351 19.000 -0.944 0.000 0.826 95 A HN 0.193 nan 8.150 nan 0.000 0.463 96 F N 0.013 119.969 119.950 0.011 0.000 2.492 96 F HA 0.429 4.954 4.527 -0.002 0.000 0.327 96 F C 0.433 176.251 175.800 0.031 0.000 1.079 96 F CA -1.301 56.709 58.000 0.017 0.000 0.967 96 F CB 0.915 39.919 39.000 0.007 0.000 1.169 96 F HN 0.142 nan 8.300 nan 0.000 0.472 97 E N 2.041 122.352 120.200 0.184 0.000 2.442 97 E HA -0.010 4.339 4.350 -0.002 0.000 0.262 97 E C -0.534 176.108 176.600 0.071 0.000 1.004 97 E CA -0.271 56.190 56.400 0.101 0.000 0.928 97 E CB 0.522 30.259 29.700 0.062 0.000 0.937 97 E HN 0.625 nan 8.360 nan 0.000 0.446 98 E N 2.245 122.465 120.200 0.034 0.000 2.384 98 E HA 0.157 4.505 4.350 -0.002 0.000 0.266 98 E C 0.040 176.577 176.600 -0.104 0.000 1.012 98 E CA 0.541 56.917 56.400 -0.039 0.000 0.901 98 E CB 0.627 30.300 29.700 -0.045 0.000 0.967 98 E HN 0.709 nan 8.360 nan 0.000 0.435 99 A N 3.883 126.580 122.820 -0.205 0.000 2.610 99 A HA -0.217 4.102 4.320 -0.002 0.000 0.299 99 A C -0.023 177.447 177.584 -0.191 0.000 1.487 99 A CA 0.920 52.788 52.037 -0.282 0.000 0.743 99 A CB -1.608 17.245 19.000 -0.245 0.000 1.070 99 A HN 0.518 nan 8.150 nan 0.000 0.439 100 N N -0.263 118.344 118.700 -0.154 0.000 2.725 100 N HA 0.341 5.079 4.740 -0.002 0.000 0.248 100 N C 0.393 175.857 175.510 -0.077 0.000 1.402 100 N CA -0.193 52.809 53.050 -0.080 0.000 0.766 100 N CB 0.420 38.891 38.487 -0.027 0.000 1.223 100 N HN 0.381 nan 8.380 nan 0.000 0.515 101 L N 3.984 125.167 121.223 -0.067 0.000 1.990 101 L HA 0.120 4.458 4.340 -0.002 0.000 0.213 101 L C -0.953 175.851 176.870 -0.110 0.000 1.072 101 L CA 2.300 57.109 54.840 -0.052 0.000 0.755 101 L CB -1.061 41.038 42.059 0.067 0.000 0.889 101 L HN 0.342 nan 8.230 nan 0.000 0.432 102 P HA -0.128 nan 4.420 nan 0.000 0.216 102 P C 1.593 178.875 177.300 -0.030 0.000 1.150 102 P CA 1.893 64.981 63.100 -0.019 0.000 0.843 102 P CB -0.402 31.343 31.700 0.075 0.000 0.787 103 G N -0.458 108.335 108.800 -0.012 0.000 2.422 103 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.218 103 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.218 103 G C 1.481 176.384 174.900 0.006 0.000 1.140 103 G CA 0.277 45.388 45.100 0.019 0.000 0.775 103 G HN 0.282 nan 8.290 nan 0.000 0.545 104 L N -0.014 121.154 121.223 -0.092 0.000 2.072 104 L HA 0.143 4.482 4.340 -0.002 0.000 0.205 104 L C 2.684 179.418 176.870 -0.227 0.000 1.079 104 L CA 0.828 55.514 54.840 -0.256 0.000 0.752 104 L CB -0.139 41.683 42.059 -0.395 0.000 0.906 104 L HN 0.161 nan 8.230 nan 0.000 0.436 105 L N -0.007 121.089 121.223 -0.212 0.000 2.131 105 L HA -0.159 4.179 4.340 -0.002 0.000 0.210 105 L C 2.779 179.595 176.870 -0.090 0.000 1.092 105 L CA 0.918 55.629 54.840 -0.214 0.000 0.759 105 L CB -0.800 41.043 42.059 -0.361 0.000 0.903 105 L HN 0.351 nan 8.230 nan 0.000 0.435 106 A N -1.124 121.671 122.820 -0.041 0.000 2.067 106 A HA -0.139 4.179 4.320 -0.002 0.000 0.219 106 A C 2.481 180.089 177.584 0.039 0.000 1.158 106 A CA 1.856 53.905 52.037 0.021 0.000 0.661 106 A CB -0.265 18.759 19.000 0.040 0.000 0.801 106 A HN 0.348 nan 8.150 nan 0.000 0.452 107 S N -0.663 115.057 115.700 0.034 0.000 2.339 107 S HA 0.137 4.606 4.470 -0.002 0.000 0.213 107 S C 1.558 176.166 174.600 0.014 0.000 1.033 107 S CA 0.885 59.128 58.200 0.072 0.000 0.950 107 S CB -0.263 63.066 63.200 0.216 0.000 0.893 107 S HN 0.511 nan 8.310 nan 0.000 0.492 108 I N 1.132 121.656 120.570 -0.077 0.000 3.564 108 I HA 0.132 4.301 4.170 -0.002 0.000 0.294 108 I C 0.738 176.893 176.117 0.063 0.000 1.289 108 I CA 0.286 61.560 61.300 -0.044 0.000 1.325 108 I CB 0.077 37.945 38.000 -0.220 0.000 1.039 108 I HN 0.200 nan 8.210 nan 0.000 0.474 109 A N 0.321 123.161 122.820 0.034 0.000 3.165 109 A HA 0.615 4.933 4.320 -0.002 0.000 0.212 109 A C 0.341 178.065 177.584 0.233 0.000 0.935 109 A CA -0.055 52.082 52.037 0.167 0.000 1.100 109 A CB -0.547 18.575 19.000 0.202 0.000 1.260 109 A HN 0.306 nan 8.150 nan 0.000 0.532 110 G N 0.176 109.043 108.800 0.112 0.000 3.306 110 G HA2 0.293 4.251 3.960 -0.002 0.000 0.202 110 G HA3 0.293 4.251 3.960 -0.002 0.000 0.202 110 G C 0.695 175.682 174.900 0.146 0.000 1.673 110 G CA 0.290 45.472 45.100 0.137 0.000 0.776 110 G HN 0.199 nan 8.290 nan 0.000 0.740 111 N N 1.278 120.026 118.700 0.080 0.000 2.272 111 N HA -0.139 4.600 4.740 -0.002 0.000 0.185 111 N C 2.386 177.914 175.510 0.030 0.000 1.014 111 N CA 1.407 54.500 53.050 0.072 0.000 0.870 111 N CB -0.544 37.976 38.487 0.055 0.000 0.975 111 N HN 0.621 nan 8.380 nan 0.000 0.433 112 I N -2.150 118.372 120.570 -0.080 0.000 2.185 112 I HA -0.274 3.894 4.170 -0.002 0.000 0.246 112 I C 1.494 177.523 176.117 -0.146 0.000 1.088 112 I CA 1.518 62.696 61.300 -0.204 0.000 1.347 112 I CB -0.871 36.888 38.000 -0.401 0.000 1.041 112 I HN -0.189 nan 8.210 nan 0.000 0.415 113 F N 2.217 122.181 119.950 0.024 0.000 2.307 113 F HA -0.023 4.502 4.527 -0.002 0.000 0.301 113 F C 2.388 178.287 175.800 0.165 0.000 1.076 113 F CA 1.432 59.476 58.000 0.073 0.000 1.383 113 F CB -0.669 38.339 39.000 0.014 0.000 1.055 113 F HN 0.210 nan 8.300 nan 0.000 0.526 114 G N -1.039 107.903 108.800 0.238 0.000 3.575 114 G HA2 0.241 4.200 3.960 -0.002 0.000 0.273 114 G HA3 0.241 4.200 3.960 -0.002 0.000 0.273 114 G C 0.415 175.357 174.900 0.069 0.000 1.053 114 G CA -0.361 44.835 45.100 0.161 0.000 0.803 114 G HN 0.048 nan 8.290 nan 0.000 0.528 115 M N 0.919 120.537 119.600 0.029 0.000 2.188 115 M HA 0.200 4.679 4.480 -0.002 0.000 0.354 115 M C 1.214 177.481 176.300 -0.054 0.000 1.342 115 M CA -0.018 55.257 55.300 -0.042 0.000 1.117 115 M CB 1.463 33.996 32.600 -0.113 0.000 1.670 115 M HN 0.011 nan 8.290 nan 0.000 0.466 116 K N 1.649 122.010 120.400 -0.066 0.000 2.113 116 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 116 K C 1.794 178.312 176.600 -0.137 0.000 1.047 116 K CA 1.541 57.785 56.287 -0.070 0.000 0.928 116 K CB -0.159 32.306 32.500 -0.058 0.000 0.716 116 K HN 0.521 nan 8.250 nan 0.000 0.446 117 R N 0.926 121.281 120.500 -0.242 0.000 2.303 117 R HA -0.067 4.272 4.340 -0.002 0.000 0.225 117 R C 0.142 176.232 176.300 -0.350 0.000 1.114 117 R CA 0.584 56.397 56.100 -0.478 0.000 1.007 117 R CB 0.130 30.105 30.300 -0.542 0.000 0.861 117 R HN -0.001 nan 8.270 nan 0.000 0.471 118 V N 0.368 120.179 119.914 -0.171 0.000 2.604 118 V HA 0.186 4.305 4.120 -0.002 0.000 0.305 118 V C 0.486 176.586 176.094 0.010 0.000 1.043 118 V CA -0.806 61.454 62.300 -0.066 0.000 0.888 118 V CB 1.864 33.663 31.823 -0.039 0.000 0.995 118 V HN 0.183 nan 8.190 nan 0.000 0.429 119 K N 4.288 124.718 120.400 0.050 0.000 2.228 119 K HA 0.330 4.649 4.320 -0.002 0.000 0.202 119 K C 0.551 177.206 176.600 0.093 0.000 1.051 119 K CA 1.130 57.451 56.287 0.058 0.000 0.960 119 K CB 0.155 32.693 32.500 0.065 0.000 0.743 119 K HN 0.940 nan 8.250 nan 0.000 0.458 120 G N 0.574 109.486 108.800 0.187 0.000 2.655 120 G HA2 0.461 4.419 3.960 -0.002 0.000 0.296 120 G HA3 0.461 4.419 3.960 -0.002 0.000 0.296 120 G C -2.466 172.676 174.900 0.403 0.000 1.485 120 G CA -0.740 44.576 45.100 0.361 0.000 0.869 120 G HN 0.060 nan 8.290 nan 0.000 0.540 121 L N 0.970 122.519 121.223 0.544 0.000 2.528 121 L HA 0.808 5.146 4.340 -0.002 0.000 0.267 121 L C -0.417 176.688 176.870 0.392 0.000 0.961 121 L CA -0.748 54.299 54.840 0.346 0.000 0.866 121 L CB 1.923 44.069 42.059 0.146 0.000 1.248 121 L HN 0.706 nan 8.230 nan 0.000 0.404 122 R N 4.446 125.169 120.500 0.371 0.000 2.393 122 R HA 0.614 4.953 4.340 -0.002 0.000 0.315 122 R C -1.419 175.033 176.300 0.254 0.000 0.952 122 R CA -0.774 55.522 56.100 0.327 0.000 0.842 122 R CB 1.338 31.767 30.300 0.216 0.000 1.163 122 R HN 0.649 nan 8.270 nan 0.000 0.450 123 L N 4.957 126.311 121.223 0.218 0.000 2.433 123 L HA 0.160 4.499 4.340 -0.002 0.000 0.284 123 L C 0.526 177.368 176.870 -0.047 0.000 1.120 123 L CA 0.670 55.428 54.840 -0.136 0.000 0.879 123 L CB 0.717 42.721 42.059 -0.091 0.000 1.232 123 L HN 0.808 nan 8.230 nan 0.000 0.454 124 E N 2.169 122.324 120.200 -0.074 0.000 2.122 124 E HA 0.033 4.382 4.350 -0.002 0.000 0.190 124 E C -0.016 176.648 176.600 0.107 0.000 0.977 124 E CA 0.568 56.992 56.400 0.040 0.000 0.820 124 E CB 0.308 30.043 29.700 0.058 0.000 0.770 124 E HN 0.689 nan 8.360 nan 0.000 0.462 125 D N -0.993 119.422 120.400 0.025 0.000 2.622 125 D HA 0.337 4.975 4.640 -0.002 0.000 0.255 125 D C -1.916 174.364 176.300 -0.034 0.000 1.246 125 D CA -0.706 53.367 54.000 0.122 0.000 0.795 125 D CB 1.591 42.526 40.800 0.226 0.000 1.369 125 D HN -0.115 nan 8.370 nan 0.000 0.425 126 L N 3.139 124.325 121.223 -0.062 0.000 2.491 126 L HA 0.434 4.772 4.340 -0.002 0.000 0.267 126 L C -1.837 174.868 176.870 -0.275 0.000 0.971 126 L CA -0.649 54.057 54.840 -0.224 0.000 0.857 126 L CB 1.216 43.017 42.059 -0.430 0.000 1.226 126 L HN 0.436 nan 8.230 nan 0.000 0.408 127 Y N 5.063 125.254 120.300 -0.182 0.000 2.313 127 Y HA 0.641 5.190 4.550 -0.002 0.000 0.332 127 Y C -1.275 174.619 175.900 -0.009 0.000 1.071 127 Y CA -0.276 57.762 58.100 -0.102 0.000 1.169 127 Y CB 0.772 39.263 38.460 0.052 0.000 1.192 127 Y HN 0.451 nan 8.280 nan 0.000 0.487 128 F N 7.620 127.122 119.950 -0.745 0.000 2.444 128 F HA 0.475 5.000 4.527 -0.002 0.000 0.342 128 F C -2.176 173.145 175.800 -0.799 0.000 1.121 128 F CA -3.480 54.189 58.000 -0.551 0.000 0.997 128 F CB 1.250 40.048 39.000 -0.336 0.000 1.130 128 F HN 0.465 nan 8.300 nan 0.000 0.454 129 P HA 0.036 nan 4.420 nan 0.000 0.270 129 P C 0.966 178.236 177.300 -0.051 0.000 1.223 129 P CA -0.043 63.060 63.100 0.006 0.000 0.785 129 P CB 0.710 32.515 31.700 0.176 0.000 0.923 130 E N 1.971 122.177 120.200 0.009 0.000 2.187 130 E HA -0.338 4.011 4.350 -0.002 0.000 0.199 130 E C 1.606 178.079 176.600 -0.213 0.000 1.004 130 E CA 1.416 57.748 56.400 -0.114 0.000 0.813 130 E CB -0.068 29.463 29.700 -0.281 0.000 0.736 130 E HN 0.206 nan 8.360 nan 0.000 0.468 131 K N 0.249 120.519 120.400 -0.216 0.000 2.020 131 K HA -0.188 4.130 4.320 -0.002 0.000 0.212 131 K C 2.196 178.618 176.600 -0.297 0.000 1.050 131 K CA 1.266 57.361 56.287 -0.319 0.000 0.929 131 K CB -0.360 31.817 32.500 -0.539 0.000 0.714 131 K HN 0.180 nan 8.250 nan 0.000 0.443 132 L N 1.254 122.306 121.223 -0.285 0.000 2.093 132 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 132 L C 2.285 179.080 176.870 -0.125 0.000 1.085 132 L CA 0.933 55.571 54.840 -0.336 0.000 0.755 132 L CB -0.476 41.202 42.059 -0.635 0.000 0.904 132 L HN 0.162 nan 8.230 nan 0.000 0.435 133 I N -0.230 120.317 120.570 -0.039 0.000 2.151 133 I HA -0.307 3.861 4.170 -0.002 0.000 0.243 133 I C 2.332 178.525 176.117 0.126 0.000 1.080 133 I CA 1.527 62.894 61.300 0.110 0.000 1.339 133 I CB -0.973 37.075 38.000 0.080 0.000 1.039 133 I HN 0.340 nan 8.210 nan 0.000 0.409 134 R N 0.503 120.980 120.500 -0.038 0.000 2.323 134 R HA -0.048 4.291 4.340 -0.002 0.000 0.198 134 R C 1.427 177.672 176.300 -0.093 0.000 0.988 134 R CA 0.209 56.270 56.100 -0.065 0.000 1.041 134 R CB -0.086 30.125 30.300 -0.148 0.000 0.926 134 R HN 0.496 nan 8.270 nan 0.000 0.476 135 E N -0.215 119.893 120.200 -0.154 0.000 2.502 135 E HA 0.017 4.366 4.350 -0.002 0.000 0.194 135 E C -0.519 175.791 176.600 -0.483 0.000 1.062 135 E CA 0.312 56.511 56.400 -0.335 0.000 0.867 135 E CB 0.266 29.682 29.700 -0.474 0.000 0.888 135 E HN 0.093 nan 8.360 nan 0.000 0.510 136 F N -0.516 119.391 119.950 -0.071 0.000 2.556 136 F HA 0.236 4.761 4.527 -0.003 0.000 0.327 136 F C 1.205 177.002 175.800 -0.005 0.000 1.059 136 F CA -0.911 57.076 58.000 -0.021 0.000 0.953 136 F CB 1.400 40.408 39.000 0.013 0.000 1.227 136 F HN -0.246 nan 8.300 nan 0.000 0.478 137 D N 0.341 120.868 120.400 0.212 0.000 2.324 137 D HA 0.229 4.868 4.640 -0.002 0.000 0.212 137 D C 1.090 177.460 176.300 0.117 0.000 0.984 137 D CA 1.279 55.348 54.000 0.115 0.000 0.885 137 D CB 0.445 41.285 40.800 0.067 0.000 0.996 137 D HN 0.733 nan 8.370 nan 0.000 0.505 138 G N 1.561 110.451 108.800 0.150 0.000 2.782 138 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.228 138 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.228 138 G C -2.677 172.264 174.900 0.068 0.000 1.372 138 G CA -1.009 44.151 45.100 0.100 0.000 0.862 138 G HN -0.037 nan 8.290 nan 0.000 0.547 139 P HA 0.376 nan 4.420 nan 0.000 0.264 139 P C 0.812 178.134 177.300 0.037 0.000 1.193 139 P CA 0.949 64.081 63.100 0.053 0.000 0.763 139 P CB 0.863 32.587 31.700 0.041 0.000 0.810 140 A N 2.490 125.338 122.820 0.046 0.000 2.016 140 A HA -0.059 4.259 4.320 -0.002 0.000 0.217 140 A C 1.285 178.735 177.584 -0.224 0.000 1.162 140 A CA 1.375 53.363 52.037 -0.083 0.000 0.662 140 A CB -0.965 17.980 19.000 -0.091 0.000 0.812 140 A HN 0.494 nan 8.150 nan 0.000 0.450 141 F N -1.264 118.679 119.950 -0.011 0.000 2.480 141 F HA 0.413 4.939 4.527 -0.002 0.000 0.280 141 F C 1.793 177.594 175.800 0.002 0.000 1.002 141 F CA 0.654 58.652 58.000 -0.003 0.000 1.325 141 F CB -0.533 38.462 39.000 -0.008 0.000 1.134 141 F HN 0.423 nan 8.300 nan 0.000 0.646 142 G N 1.377 110.298 108.800 0.202 0.000 2.682 142 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.256 142 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.256 142 G C 0.830 175.782 174.900 0.086 0.000 1.333 142 G CA 0.044 45.195 45.100 0.084 0.000 0.904 142 G HN 0.266 nan 8.290 nan 0.000 0.569 143 I N 0.528 121.032 120.570 -0.111 0.000 2.127 143 I HA -0.127 4.042 4.170 -0.002 0.000 0.241 143 I C 3.377 179.449 176.117 -0.076 0.000 1.075 143 I CA 3.021 64.106 61.300 -0.358 0.000 1.334 143 I CB -1.019 36.568 38.000 -0.689 0.000 1.040 143 I HN 0.937 nan 8.210 nan 0.000 0.405 144 E N 1.177 121.348 120.200 -0.049 0.000 2.049 144 E HA -0.229 4.120 4.350 -0.002 0.000 0.198 144 E C 2.323 178.988 176.600 0.109 0.000 1.007 144 E CA 1.733 58.146 56.400 0.021 0.000 0.809 144 E CB -1.806 27.896 29.700 0.002 0.000 0.749 144 E HN 0.662 nan 8.360 nan 0.000 0.450 145 G N -0.187 108.709 108.800 0.161 0.000 2.432 145 G HA2 -0.084 3.874 3.960 -0.002 0.000 0.219 145 G HA3 -0.084 3.874 3.960 -0.002 0.000 0.219 145 G C 1.916 177.023 174.900 0.346 0.000 1.135 145 G CA 1.318 46.600 45.100 0.304 0.000 0.767 145 G HN 0.476 nan 8.290 nan 0.000 0.550 146 V N 0.281 120.375 119.914 0.300 0.000 2.407 146 V HA -0.046 4.073 4.120 -0.002 0.000 0.245 146 V C 2.845 179.098 176.094 0.266 0.000 1.041 146 V CA 1.426 63.894 62.300 0.280 0.000 1.040 146 V CB -0.388 31.677 31.823 0.403 0.000 0.671 146 V HN 0.274 nan 8.190 nan 0.000 0.455 147 R N 0.606 121.279 120.500 0.288 0.000 2.096 147 R HA -0.176 4.163 4.340 -0.002 0.000 0.235 147 R C 2.574 178.968 176.300 0.156 0.000 1.127 147 R CA 1.929 58.163 56.100 0.224 0.000 0.968 147 R CB -0.468 29.947 30.300 0.190 0.000 0.861 147 R HN 0.605 nan 8.270 nan 0.000 0.440 148 K N 1.436 121.924 120.400 0.147 0.000 2.001 148 K HA -0.110 4.209 4.320 -0.002 0.000 0.208 148 K C 1.837 178.511 176.600 0.124 0.000 1.048 148 K CA 1.607 57.967 56.287 0.121 0.000 0.932 148 K CB -0.862 31.708 32.500 0.117 0.000 0.715 148 K HN 0.286 nan 8.250 nan 0.000 0.437 149 M N 0.179 119.868 119.600 0.148 0.000 2.110 149 M HA -0.133 4.346 4.480 -0.002 0.000 0.257 149 M C 2.115 178.482 176.300 0.111 0.000 1.071 149 M CA 2.145 57.519 55.300 0.124 0.000 1.096 149 M CB -0.256 32.400 32.600 0.093 0.000 1.300 149 M HN 0.306 nan 8.290 nan 0.000 0.411 150 L N 0.079 121.378 121.223 0.128 0.000 2.552 150 L HA 0.028 4.366 4.340 -0.002 0.000 0.227 150 L C 0.194 177.123 176.870 0.097 0.000 1.146 150 L CA 0.298 55.208 54.840 0.115 0.000 0.858 150 L CB -0.567 41.571 42.059 0.130 0.000 0.969 150 L HN 0.466 nan 8.230 nan 0.000 0.451 151 E N 0.681 120.941 120.200 0.099 0.000 2.320 151 E HA -0.216 4.133 4.350 -0.002 0.000 0.234 151 E C -0.364 176.284 176.600 0.081 0.000 1.183 151 E CA 0.255 56.705 56.400 0.083 0.000 0.713 151 E CB -1.478 28.261 29.700 0.066 0.000 1.226 151 E HN 0.470 nan 8.360 nan 0.000 0.382 152 I N -0.460 120.170 120.570 0.100 0.000 2.420 152 I HA 0.206 4.375 4.170 -0.002 0.000 0.282 152 I C 1.278 177.459 176.117 0.105 0.000 1.019 152 I CA -0.104 61.254 61.300 0.097 0.000 1.130 152 I CB 1.188 39.252 38.000 0.107 0.000 1.262 152 I HN 0.182 nan 8.210 nan 0.000 0.454 153 K N 4.063 124.510 120.400 0.079 0.000 1.980 153 K HA -0.070 4.248 4.320 -0.002 0.000 0.208 153 K C 1.133 177.775 176.600 0.070 0.000 1.043 153 K CA 1.765 58.093 56.287 0.069 0.000 0.938 153 K CB -0.274 32.255 32.500 0.049 0.000 0.724 153 K HN 0.620 nan 8.250 nan 0.000 0.438 154 D N -0.767 119.669 120.400 0.060 0.000 2.725 154 D HA 0.061 4.699 4.640 -0.002 0.000 0.269 154 D C 0.878 177.218 176.300 0.066 0.000 1.018 154 D CA 0.294 54.326 54.000 0.053 0.000 0.956 154 D CB -0.325 40.494 40.800 0.032 0.000 1.141 154 D HN 0.565 nan 8.370 nan 0.000 0.478 155 R N 1.957 122.491 120.500 0.056 0.000 2.756 155 R HA 0.223 4.561 4.340 -0.002 0.000 0.264 155 R C -2.515 173.839 176.300 0.090 0.000 1.026 155 R CA -0.872 55.259 56.100 0.051 0.000 1.121 155 R CB -0.699 29.618 30.300 0.028 0.000 0.999 155 R HN -0.108 nan 8.270 nan 0.000 0.449 156 P HA 0.019 nan 4.420 nan 0.000 0.271 156 P C -0.420 176.934 177.300 0.090 0.000 1.233 156 P CA -0.253 62.913 63.100 0.110 0.000 0.789 156 P CB 0.387 32.132 31.700 0.076 0.000 0.951 157 I N 1.418 122.017 120.570 0.049 0.000 2.428 157 I HA 0.171 4.339 4.170 -0.002 0.000 0.289 157 I C -0.111 176.097 176.117 0.151 0.000 1.019 157 I CA -0.479 60.854 61.300 0.055 0.000 1.351 157 I CB -0.403 37.544 38.000 -0.088 0.000 1.412 157 I HN 0.390 nan 8.210 nan 0.000 0.513 158 Y N 4.992 125.276 120.300 -0.026 0.000 2.331 158 Y HA 0.742 5.291 4.550 -0.002 0.000 0.334 158 Y C -0.140 175.427 175.900 -0.555 0.000 0.960 158 Y CA -0.730 57.270 58.100 -0.167 0.000 1.130 158 Y CB 1.577 39.943 38.460 -0.157 0.000 1.164 158 Y HN 0.670 nan 8.280 nan 0.000 0.458 159 G N 3.443 111.269 108.800 -1.622 0.000 2.694 159 G HA2 0.642 4.601 3.960 -0.002 0.000 0.290 159 G HA3 0.642 4.601 3.960 -0.002 0.000 0.290 159 G C -2.240 171.765 174.900 -1.491 0.000 1.386 159 G CA -0.953 42.428 45.100 -2.864 0.000 0.872 159 G HN 0.589 nan 8.290 nan 0.000 0.475 160 V N -0.112 119.202 119.914 -1.000 0.000 2.656 160 V HA 0.540 4.659 4.120 -0.002 0.000 0.307 160 V C -0.460 175.534 176.094 -0.167 0.000 1.051 160 V CA -0.751 61.281 62.300 -0.446 0.000 0.893 160 V CB 1.963 33.558 31.823 -0.379 0.000 0.999 160 V HN 0.575 nan 8.190 nan 0.000 0.426 161 V N 6.036 125.922 119.914 -0.046 0.000 2.328 161 V HA 0.347 4.465 4.120 -0.002 0.000 0.278 161 V C -2.287 173.818 176.094 0.019 0.000 1.021 161 V CA -1.993 60.333 62.300 0.044 0.000 0.838 161 V CB 1.551 33.431 31.823 0.095 0.000 0.999 161 V HN 0.747 nan 8.190 nan 0.000 0.447 162 P HA 0.101 nan 4.420 nan 0.000 0.265 162 P C -0.609 176.653 177.300 -0.064 0.000 1.187 162 P CA 0.283 63.327 63.100 -0.094 0.000 0.766 162 P CB 0.398 31.973 31.700 -0.209 0.000 0.820 163 K N 2.927 123.274 120.400 -0.088 0.000 2.464 163 K HA 0.446 4.765 4.320 -0.002 0.000 0.253 163 K C -2.228 174.351 176.600 -0.035 0.000 0.933 163 K CA -1.792 54.485 56.287 -0.017 0.000 0.801 163 K CB 0.943 33.453 32.500 0.016 0.000 1.271 163 K HN 0.321 nan 8.250 nan 0.000 0.430 164 P HA 0.085 nan 4.420 nan 0.000 0.272 164 P C 0.287 177.668 177.300 0.134 0.000 1.243 164 P CA -0.163 62.981 63.100 0.072 0.000 0.803 164 P CB 0.861 32.609 31.700 0.080 0.000 0.974 165 K N -0.659 119.816 120.400 0.124 0.000 2.062 165 K HA 0.050 4.368 4.320 -0.002 0.000 0.205 165 K C 0.880 177.610 176.600 0.216 0.000 1.051 165 K CA 1.153 57.528 56.287 0.147 0.000 0.941 165 K CB -0.265 32.282 32.500 0.078 0.000 0.719 165 K HN 0.472 nan 8.250 nan 0.000 0.440 166 V N -5.157 114.842 119.914 0.142 0.000 3.147 166 V HA 0.783 4.902 4.120 -0.002 0.000 0.306 166 V C 0.129 176.175 176.094 -0.080 0.000 1.209 166 V CA -0.369 61.960 62.300 0.047 0.000 1.023 166 V CB 1.612 33.462 31.823 0.044 0.000 1.059 166 V HN 0.346 nan 8.190 nan 0.000 0.435 167 G N 0.964 109.570 108.800 -0.324 0.000 2.227 167 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.168 167 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.168 167 G C -0.394 174.405 174.900 -0.167 0.000 1.006 167 G CA 0.159 44.995 45.100 -0.441 0.000 0.684 167 G HN 2.217 nan 8.290 nan 0.000 0.489 168 Y N 1.406 121.663 120.300 -0.073 0.000 2.528 168 Y HA 0.835 5.384 4.550 -0.002 0.000 0.335 168 Y C 0.430 176.365 175.900 0.058 0.000 1.093 168 Y CA -0.931 57.173 58.100 0.006 0.000 1.134 168 Y CB 1.253 39.740 38.460 0.044 0.000 1.253 168 Y HN 0.444 nan 8.280 nan 0.000 0.478 169 S N 0.484 116.291 115.700 0.178 0.000 2.687 169 S HA 0.452 4.921 4.470 -0.002 0.000 0.283 169 S C -2.254 172.449 174.600 0.172 0.000 1.170 169 S CA -1.457 56.801 58.200 0.097 0.000 1.008 169 S CB 1.685 64.948 63.200 0.106 0.000 1.026 169 S HN 0.578 nan 8.310 nan 0.000 0.541 170 P HA -0.028 nan 4.420 nan 0.000 0.218 170 P C 0.890 178.295 177.300 0.176 0.000 1.149 170 P CA 1.121 64.290 63.100 0.115 0.000 0.817 170 P CB 0.015 31.719 31.700 0.006 0.000 0.785 171 E N -0.041 120.227 120.200 0.112 0.000 2.047 171 E HA -0.173 4.175 4.350 -0.002 0.000 0.191 171 E C 1.957 178.607 176.600 0.083 0.000 0.987 171 E CA 1.231 57.676 56.400 0.075 0.000 0.799 171 E CB -0.733 28.998 29.700 0.052 0.000 0.752 171 E HN 0.394 nan 8.360 nan 0.000 0.449 172 E N -0.181 120.096 120.200 0.128 0.000 2.077 172 E HA -0.168 4.180 4.350 -0.002 0.000 0.193 172 E C 1.814 178.487 176.600 0.121 0.000 0.989 172 E CA 0.872 57.341 56.400 0.116 0.000 0.800 172 E CB -0.238 29.556 29.700 0.155 0.000 0.746 172 E HN 0.224 nan 8.360 nan 0.000 0.452 173 F N 2.281 122.290 119.950 0.098 0.000 2.161 173 F HA -0.216 4.309 4.527 -0.003 0.000 0.300 173 F C 2.190 177.964 175.800 -0.043 0.000 1.089 173 F CA 1.788 59.817 58.000 0.049 0.000 1.282 173 F CB -0.047 39.072 39.000 0.198 0.000 1.010 173 F HN -0.044 nan 8.300 nan 0.000 0.485 174 E N 0.617 120.764 120.200 -0.087 0.000 2.038 174 E HA -0.333 4.015 4.350 -0.002 0.000 0.195 174 E C 2.393 178.854 176.600 -0.231 0.000 1.000 174 E CA 1.851 58.128 56.400 -0.205 0.000 0.803 174 E CB -0.358 29.300 29.700 -0.071 0.000 0.750 174 E HN 0.510 nan 8.360 nan 0.000 0.448 175 K N 0.181 120.497 120.400 -0.141 0.000 2.009 175 K HA -0.211 4.107 4.320 -0.002 0.000 0.210 175 K C 2.376 178.907 176.600 -0.114 0.000 1.049 175 K CA 1.414 57.646 56.287 -0.091 0.000 0.929 175 K CB -0.334 32.129 32.500 -0.062 0.000 0.714 175 K HN 0.175 nan 8.250 nan 0.000 0.440 176 L N 1.350 122.459 121.223 -0.190 0.000 1.997 176 L HA -0.219 4.120 4.340 -0.002 0.000 0.216 176 L C 2.320 179.007 176.870 -0.306 0.000 1.074 176 L CA 2.414 57.116 54.840 -0.230 0.000 0.763 176 L CB -1.031 40.869 42.059 -0.266 0.000 0.890 176 L HN 0.324 nan 8.230 nan 0.000 0.434 177 A N -1.445 121.063 122.820 -0.520 0.000 1.892 177 A HA -0.346 3.972 4.320 -0.002 0.000 0.218 177 A C 2.353 179.764 177.584 -0.289 0.000 1.188 177 A CA 2.204 53.916 52.037 -0.542 0.000 0.631 177 A CB -1.437 17.031 19.000 -0.885 0.000 0.822 177 A HN 0.699 nan 8.150 nan 0.000 0.447 178 Y N 0.951 121.067 120.300 -0.306 0.000 2.224 178 Y HA -0.210 4.339 4.550 -0.002 0.000 0.289 178 Y C 1.918 177.720 175.900 -0.164 0.000 1.146 178 Y CA 1.968 59.945 58.100 -0.204 0.000 1.182 178 Y CB -0.169 38.191 38.460 -0.166 0.000 0.983 178 Y HN 0.361 nan 8.280 nan 0.000 0.524 179 D N 0.212 120.530 120.400 -0.136 0.000 2.084 179 D HA -0.186 4.453 4.640 -0.002 0.000 0.194 179 D C 2.330 178.494 176.300 -0.227 0.000 0.990 179 D CA 1.710 55.604 54.000 -0.176 0.000 0.826 179 D CB -0.539 40.210 40.800 -0.085 0.000 0.971 179 D HN 0.379 nan 8.370 nan 0.000 0.453 180 L N 0.432 121.528 121.223 -0.211 0.000 1.943 180 L HA -0.171 4.167 4.340 -0.002 0.000 0.215 180 L C 2.686 179.427 176.870 -0.216 0.000 1.074 180 L CA 0.917 55.639 54.840 -0.196 0.000 0.759 180 L CB -0.705 41.221 42.059 -0.222 0.000 0.888 180 L HN 0.034 nan 8.230 nan 0.000 0.433 181 L N -0.624 120.446 121.223 -0.255 0.000 2.137 181 L HA -0.257 4.082 4.340 -0.002 0.000 0.213 181 L C 2.586 179.315 176.870 -0.236 0.000 1.085 181 L CA 1.116 55.815 54.840 -0.234 0.000 0.760 181 L CB -0.643 41.284 42.059 -0.220 0.000 0.893 181 L HN 0.265 nan 8.230 nan 0.000 0.434 182 S N -0.712 114.788 115.700 -0.332 0.000 2.453 182 S HA -0.019 4.450 4.470 -0.002 0.000 0.231 182 S C 1.026 175.503 174.600 -0.206 0.000 1.005 182 S CA 0.686 58.677 58.200 -0.348 0.000 0.949 182 S CB -0.086 62.765 63.200 -0.581 0.000 0.774 182 S HN 0.438 nan 8.310 nan 0.000 0.510 183 N N 0.366 118.968 118.700 -0.164 0.000 2.660 183 N HA 0.328 5.066 4.740 -0.002 0.000 0.316 183 N C 0.695 176.178 175.510 -0.045 0.000 1.774 183 N CA 0.501 53.492 53.050 -0.099 0.000 0.946 183 N CB 1.153 39.581 38.487 -0.100 0.000 1.322 183 N HN 0.421 nan 8.380 nan 0.000 0.492 184 G N 0.712 109.493 108.800 -0.031 0.000 2.475 184 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.209 184 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.209 184 G C 0.331 175.293 174.900 0.104 0.000 1.127 184 G CA -0.150 44.972 45.100 0.036 0.000 0.681 184 G HN 0.621 nan 8.290 nan 0.000 0.517 185 A N 0.903 123.762 122.820 0.064 0.000 2.584 185 A HA 0.406 4.724 4.320 -0.002 0.000 0.239 185 A C 1.157 178.599 177.584 -0.237 0.000 1.043 185 A CA 1.449 53.348 52.037 -0.229 0.000 0.756 185 A CB 0.115 18.868 19.000 -0.412 0.000 0.963 185 A HN 0.376 nan 8.150 nan 0.000 0.511 186 D N -0.229 119.972 120.400 -0.332 0.000 2.271 186 D HA 0.155 4.793 4.640 -0.002 0.000 0.206 186 D C -0.012 176.196 176.300 -0.153 0.000 0.967 186 D CA 1.766 55.672 54.000 -0.156 0.000 0.867 186 D CB 0.118 40.906 40.800 -0.020 0.000 0.960 186 D HN 0.731 nan 8.370 nan 0.000 0.509 187 Y N -1.966 118.106 120.300 -0.381 0.000 2.624 187 Y HA 0.517 5.065 4.550 -0.003 0.000 0.334 187 Y C -0.918 174.703 175.900 -0.465 0.000 1.155 187 Y CA -1.430 56.386 58.100 -0.473 0.000 1.046 187 Y CB 0.596 38.545 38.460 -0.851 0.000 1.316 187 Y HN -0.400 nan 8.280 nan 0.000 0.457 191 D N 1.131 121.574 120.400 0.072 0.000 2.455 191 D HA 0.002 4.641 4.640 -0.002 0.000 0.241 191 D C 1.643 177.878 176.300 -0.108 0.000 1.138 191 D CA 0.035 54.037 54.000 0.003 0.000 0.877 191 D CB 0.992 41.823 40.800 0.051 0.000 1.187 191 D HN 0.306 nan 8.370 nan 0.000 0.451 192 E N 3.078 123.098 120.200 -0.300 0.000 2.333 192 E HA -0.301 4.048 4.350 -0.002 0.000 0.200 192 E C 0.538 177.016 176.600 -0.204 0.000 1.010 192 E CA 1.086 57.223 56.400 -0.438 0.000 0.841 192 E CB -0.302 28.822 29.700 -0.961 0.000 0.757 192 E HN 0.615 nan 8.360 nan 0.000 0.508 193 N N 0.824 119.453 118.700 -0.119 0.000 2.299 193 N HA -0.018 4.721 4.740 -0.002 0.000 0.187 193 N C 0.493 175.976 175.510 -0.044 0.000 1.099 193 N CA -0.231 52.781 53.050 -0.063 0.000 0.867 193 N CB -0.284 38.183 38.487 -0.032 0.000 0.974 193 N HN 0.111 nan 8.380 nan 0.000 0.477 194 L N 2.662 123.860 121.223 -0.043 0.000 2.385 194 L HA 0.288 4.626 4.340 -0.002 0.000 0.285 194 L C 0.886 177.728 176.870 -0.048 0.000 1.125 194 L CA 0.039 54.849 54.840 -0.051 0.000 0.890 194 L CB -0.026 42.013 42.059 -0.033 0.000 1.251 194 L HN 0.275 nan 8.230 nan 0.000 0.445 195 T N -0.153 114.357 114.554 -0.073 0.000 2.923 195 T HA 0.211 4.560 4.350 -0.002 0.000 0.180 195 T C 0.614 175.295 174.700 -0.032 0.000 0.706 195 T CA 0.333 62.410 62.100 -0.038 0.000 2.161 195 T CB -0.045 68.785 68.868 -0.064 0.000 2.518 195 T HN 0.358 nan 8.240 nan 0.000 0.399 196 S N 2.946 118.592 115.700 -0.091 0.000 2.399 196 S HA 0.426 4.894 4.470 -0.002 0.000 0.198 196 S C -2.771 171.698 174.600 -0.218 0.000 1.294 196 S CA -1.293 56.847 58.200 -0.101 0.000 1.237 196 S CB -0.093 63.105 63.200 -0.003 0.000 1.286 196 S HN 0.485 nan 8.310 nan 0.000 0.404 197 P HA 0.167 nan 4.420 nan 0.000 0.274 197 P C 1.627 178.537 177.300 -0.650 0.000 1.246 197 P CA -0.698 62.009 63.100 -0.655 0.000 0.795 197 P CB 0.282 31.192 31.700 -1.317 0.000 1.006 198 W N 2.303 123.417 121.300 -0.309 0.000 2.325 198 W HA -0.259 4.402 4.660 0.001 0.000 0.299 198 W C 1.436 177.875 176.519 -0.134 0.000 1.215 198 W CA 1.255 58.512 57.345 -0.147 0.000 1.244 198 W CB -2.039 27.407 29.460 -0.024 0.000 1.140 198 W HN 0.392 nan 8.180 nan 0.000 0.523 199 Y N 0.329 120.089 120.300 -0.899 0.000 2.583 199 Y HA 0.289 4.838 4.550 -0.003 0.000 0.293 199 Y C 0.593 176.251 175.900 -0.404 0.000 1.157 199 Y CA 0.680 58.303 58.100 -0.794 0.000 1.315 199 Y CB -0.973 36.638 38.460 -1.416 0.000 1.021 199 Y HN -0.124 nan 8.280 nan 0.000 0.536 200 N N 1.155 119.473 118.700 -0.637 0.000 2.969 200 N HA 0.111 4.850 4.740 -0.002 0.000 0.230 200 N C -1.557 173.744 175.510 -0.348 0.000 1.397 200 N CA -0.319 52.473 53.050 -0.429 0.000 0.762 200 N CB 0.707 38.895 38.487 -0.499 0.000 1.495 200 N HN 0.052 nan 8.380 nan 0.000 0.583 201 R N 1.736 122.124 120.500 -0.187 0.000 2.491 201 R HA 0.137 4.476 4.340 -0.002 0.000 0.283 201 R C 1.334 177.618 176.300 -0.027 0.000 1.072 201 R CA -0.378 55.674 56.100 -0.081 0.000 1.048 201 R CB 0.102 30.391 30.300 -0.019 0.000 0.983 201 R HN 0.502 nan 8.270 nan 0.000 0.450 202 F N 3.306 123.201 119.950 -0.092 0.000 2.091 202 F HA -0.323 4.202 4.527 -0.003 0.000 0.299 202 F C 2.425 178.240 175.800 0.025 0.000 1.103 202 F CA 2.748 60.734 58.000 -0.024 0.000 1.228 202 F CB 0.033 39.022 39.000 -0.020 0.000 0.984 202 F HN 0.739 nan 8.300 nan 0.000 0.477 203 E N 0.323 120.676 120.200 0.255 0.000 2.110 203 E HA -0.243 4.105 4.350 -0.002 0.000 0.193 203 E C 1.856 178.464 176.600 0.013 0.000 0.988 203 E CA 1.686 58.183 56.400 0.161 0.000 0.804 203 E CB -0.982 28.800 29.700 0.137 0.000 0.745 203 E HN 0.745 nan 8.360 nan 0.000 0.458 204 E N -0.243 119.942 120.200 -0.024 0.000 2.028 204 E HA -0.178 4.170 4.350 -0.002 0.000 0.191 204 E C 2.464 178.991 176.600 -0.121 0.000 0.988 204 E CA 1.360 57.726 56.400 -0.055 0.000 0.799 204 E CB -0.193 29.481 29.700 -0.044 0.000 0.755 204 E HN 0.658 nan 8.360 nan 0.000 0.447 205 R N 0.862 121.235 120.500 -0.212 0.000 2.189 205 R HA 0.095 4.434 4.340 -0.002 0.000 0.218 205 R C 2.157 178.142 176.300 -0.525 0.000 1.074 205 R CA 0.991 56.885 56.100 -0.343 0.000 0.991 205 R CB -0.217 29.743 30.300 -0.567 0.000 0.883 205 R HN 0.056 nan 8.270 nan 0.000 0.457 206 A N 2.340 124.927 122.820 -0.388 0.000 1.858 206 A HA -0.175 4.143 4.320 -0.002 0.000 0.216 206 A C 1.976 179.460 177.584 -0.168 0.000 1.190 206 A CA 1.552 53.441 52.037 -0.247 0.000 0.617 206 A CB -0.411 18.593 19.000 0.007 0.000 0.827 206 A HN 0.508 nan 8.150 nan 0.000 0.443 207 E N -0.267 119.876 120.200 -0.095 0.000 2.110 207 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 207 E C 1.973 178.520 176.600 -0.087 0.000 0.988 207 E CA 1.152 57.519 56.400 -0.055 0.000 0.804 207 E CB -0.360 29.323 29.700 -0.027 0.000 0.745 207 E HN 0.691 nan 8.360 nan 0.000 0.458 208 I N 0.814 121.311 120.570 -0.122 0.000 2.163 208 I HA -0.290 3.879 4.170 -0.002 0.000 0.243 208 I C 2.534 178.560 176.117 -0.151 0.000 1.085 208 I CA 0.940 62.176 61.300 -0.107 0.000 1.347 208 I CB -0.195 37.771 38.000 -0.057 0.000 1.044 208 I HN 0.162 nan 8.210 nan 0.000 0.408 209 M N 0.329 119.757 119.600 -0.287 0.000 2.086 209 M HA -0.161 4.318 4.480 -0.002 0.000 0.261 209 M C 2.633 178.852 176.300 -0.134 0.000 1.067 209 M CA 2.028 57.127 55.300 -0.335 0.000 1.116 209 M CB -1.510 30.577 32.600 -0.856 0.000 1.348 209 M HN 0.289 nan 8.290 nan 0.000 0.407 210 A N 0.191 122.967 122.820 -0.073 0.000 1.948 210 A HA -0.249 4.069 4.320 -0.002 0.000 0.220 210 A C 2.312 179.894 177.584 -0.003 0.000 1.177 210 A CA 2.342 54.387 52.037 0.013 0.000 0.636 210 A CB -0.735 18.286 19.000 0.036 0.000 0.815 210 A HN 0.566 nan 8.150 nan 0.000 0.449 211 K N -0.312 120.070 120.400 -0.030 0.000 2.062 211 K HA -0.002 4.317 4.320 -0.002 0.000 0.205 211 K C 1.778 178.366 176.600 -0.019 0.000 1.051 211 K CA 1.381 57.653 56.287 -0.024 0.000 0.941 211 K CB -0.298 32.179 32.500 -0.038 0.000 0.719 211 K HN 0.481 nan 8.250 nan 0.000 0.440 212 I N 1.079 121.627 120.570 -0.036 0.000 2.252 212 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 212 I C 2.252 178.378 176.117 0.015 0.000 1.102 212 I CA 1.028 62.326 61.300 -0.004 0.000 1.385 212 I CB -0.224 37.743 38.000 -0.055 0.000 1.064 212 I HN 0.191 nan 8.210 nan 0.000 0.414 213 I N 0.789 121.357 120.570 -0.003 0.000 2.226 213 I HA -0.290 3.879 4.170 -0.002 0.000 0.245 213 I C 2.069 178.202 176.117 0.025 0.000 1.100 213 I CA 1.391 62.700 61.300 0.014 0.000 1.374 213 I CB -0.481 37.545 38.000 0.044 0.000 1.057 213 I HN 0.241 nan 8.210 nan 0.000 0.413 214 D N 0.841 121.258 120.400 0.028 0.000 2.117 214 D HA -0.195 4.443 4.640 -0.002 0.000 0.198 214 D C 2.071 178.390 176.300 0.032 0.000 0.982 214 D CA 1.113 55.131 54.000 0.029 0.000 0.828 214 D CB -0.186 40.629 40.800 0.025 0.000 0.967 214 D HN 0.281 nan 8.370 nan 0.000 0.464 215 K N 0.886 121.311 120.400 0.042 0.000 2.002 215 K HA -0.119 4.200 4.320 -0.002 0.000 0.209 215 K C 2.009 178.659 176.600 0.083 0.000 1.048 215 K CA 1.022 57.350 56.287 0.068 0.000 0.930 215 K CB -0.061 32.495 32.500 0.094 0.000 0.714 215 K HN -0.075 nan 8.250 nan 0.000 0.438 216 V N 1.980 121.934 119.914 0.068 0.000 2.237 216 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 216 V C 2.080 178.168 176.094 -0.009 0.000 1.046 216 V CA 2.078 64.375 62.300 -0.005 0.000 1.007 216 V CB -0.583 31.192 31.823 -0.080 0.000 0.638 216 V HN 0.416 nan 8.190 nan 0.000 0.445 217 E N 0.219 120.420 120.200 0.001 0.000 2.233 217 E HA -0.289 4.059 4.350 -0.002 0.000 0.199 217 E C 2.009 178.617 176.600 0.014 0.000 1.004 217 E CA 1.424 57.829 56.400 0.009 0.000 0.819 217 E CB -0.251 29.462 29.700 0.021 0.000 0.738 217 E HN 0.525 nan 8.360 nan 0.000 0.478 218 N N 0.766 119.478 118.700 0.020 0.000 2.333 218 N HA -0.095 4.644 4.740 -0.002 0.000 0.178 218 N C 1.107 176.629 175.510 0.019 0.000 1.018 218 N CA 0.879 53.942 53.050 0.021 0.000 0.882 218 N CB 0.299 38.801 38.487 0.026 0.000 0.984 218 N HN 0.194 nan 8.380 nan 0.000 0.434 219 E N -1.539 118.674 120.200 0.020 0.000 2.447 219 E HA 0.043 4.392 4.350 -0.002 0.000 0.195 219 E C 0.970 177.568 176.600 -0.004 0.000 1.028 219 E CA 0.922 57.332 56.400 0.017 0.000 0.876 219 E CB 0.388 30.112 29.700 0.039 0.000 0.885 219 E HN 0.473 nan 8.360 nan 0.000 0.500 220 T N -4.171 110.376 114.554 -0.013 0.000 2.969 220 T HA 0.262 4.611 4.350 -0.002 0.000 0.250 220 T C 1.691 176.387 174.700 -0.007 0.000 1.021 220 T CA 0.439 62.526 62.100 -0.021 0.000 1.003 220 T CB 0.744 69.586 68.868 -0.043 0.000 1.040 220 T HN 0.169 nan 8.240 nan 0.000 0.492 221 G N 1.427 110.228 108.800 0.002 0.000 2.189 221 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.267 221 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.267 221 G C -0.170 174.737 174.900 0.012 0.000 0.975 221 G CA 0.485 45.591 45.100 0.010 0.000 0.644 221 G HN 0.685 nan 8.290 nan 0.000 0.537 222 E N 0.266 120.470 120.200 0.006 0.000 2.222 222 E HA 0.495 4.844 4.350 -0.002 0.000 0.272 222 E C -0.039 176.570 176.600 0.016 0.000 0.982 222 E CA -0.976 55.431 56.400 0.012 0.000 0.842 222 E CB 0.920 30.622 29.700 0.003 0.000 1.144 222 E HN -0.011 nan 8.360 nan 0.000 0.397 223 K N 2.291 122.709 120.400 0.030 0.000 2.249 223 K HA 0.320 4.639 4.320 -0.002 0.000 0.280 223 K C -0.263 176.360 176.600 0.038 0.000 1.033 223 K CA -0.296 56.017 56.287 0.042 0.000 0.946 223 K CB 0.722 33.258 32.500 0.061 0.000 1.005 223 K HN 0.282 nan 8.250 nan 0.000 0.469 224 K N 0.872 121.297 120.400 0.041 0.000 2.435 224 K HA 0.499 4.817 4.320 -0.002 0.000 0.251 224 K C -0.054 176.595 176.600 0.081 0.000 0.954 224 K CA -0.664 55.643 56.287 0.034 0.000 0.820 224 K CB 2.334 34.831 32.500 -0.005 0.000 1.292 224 K HN 0.662 nan 8.250 nan 0.000 0.436 225 T N -0.569 114.039 114.554 0.090 0.000 2.696 225 T HA 0.700 5.049 4.350 -0.002 0.000 0.291 225 T C -2.047 172.741 174.700 0.148 0.000 1.095 225 T CA -0.563 61.635 62.100 0.164 0.000 1.026 225 T CB 0.965 69.992 68.868 0.265 0.000 1.390 225 T HN 0.578 nan 8.240 nan 0.000 0.513 226 W N 2.330 123.598 121.300 -0.054 0.000 3.544 226 W HA 0.594 5.252 4.660 -0.003 0.000 0.326 226 W C -2.473 174.068 176.519 0.035 0.000 1.137 226 W CA -1.646 55.618 57.345 -0.134 0.000 1.252 226 W CB 0.654 30.101 29.460 -0.022 0.000 1.302 226 W HN 0.413 nan 8.180 nan 0.000 0.467 227 F N 5.783 125.421 119.950 -0.519 0.000 2.405 227 F HA 0.571 5.096 4.527 -0.003 0.000 0.358 227 F C 0.909 176.176 175.800 -0.888 0.000 1.151 227 F CA -1.417 56.190 58.000 -0.654 0.000 1.161 227 F CB -0.241 38.388 39.000 -0.619 0.000 1.245 227 F HN 0.471 nan 8.300 nan 0.000 0.545 228 A N 3.088 125.336 122.820 -0.955 0.000 2.309 228 A HA 0.302 4.620 4.320 -0.002 0.000 0.290 228 A C 0.393 177.889 177.584 -0.145 0.000 1.206 228 A CA -0.621 50.876 52.037 -0.901 0.000 0.850 228 A CB -0.061 18.156 19.000 -1.305 0.000 1.118 228 A HN 0.578 nan 8.150 nan 0.000 0.523 229 N N 2.872 121.587 118.700 0.025 0.000 2.421 229 N HA 0.100 4.839 4.740 -0.002 0.000 0.260 229 N C 0.789 176.376 175.510 0.129 0.000 1.173 229 N CA -0.355 52.732 53.050 0.063 0.000 0.960 229 N CB 0.015 38.513 38.487 0.018 0.000 1.273 229 N HN 0.627 nan 8.380 nan 0.000 0.497 230 I N -0.495 120.067 120.570 -0.013 0.000 3.564 230 I HA 0.142 4.311 4.170 -0.002 0.000 0.294 230 I C 0.054 176.061 176.117 -0.182 0.000 1.289 230 I CA -0.229 60.929 61.300 -0.237 0.000 1.325 230 I CB -0.598 37.249 38.000 -0.255 0.000 1.039 230 I HN 0.091 nan 8.210 nan 0.000 0.474 231 T N 3.399 117.891 114.554 -0.105 0.000 2.891 231 T HA 0.365 4.714 4.350 -0.002 0.000 0.296 231 T C 0.199 174.842 174.700 -0.095 0.000 1.025 231 T CA 0.853 62.898 62.100 -0.092 0.000 1.149 231 T CB 0.252 69.073 68.868 -0.079 0.000 1.007 231 T HN 0.763 nan 8.240 nan 0.000 0.528 232 A N 3.335 126.106 122.820 -0.082 0.000 2.395 232 A HA 0.397 4.716 4.320 -0.002 0.000 0.297 232 A C -1.172 176.379 177.584 -0.054 0.000 0.966 232 A CA -1.042 50.952 52.037 -0.072 0.000 0.570 232 A CB 0.152 19.095 19.000 -0.095 0.000 1.447 232 A HN 0.639 nan 8.150 nan 0.000 0.511 233 D N -0.056 120.319 120.400 -0.042 0.000 2.406 233 D HA 0.159 4.798 4.640 -0.002 0.000 0.234 233 D C 1.574 177.861 176.300 -0.022 0.000 1.196 233 D CA 0.329 54.313 54.000 -0.026 0.000 0.881 233 D CB 0.563 41.350 40.800 -0.021 0.000 1.205 233 D HN 0.656 nan 8.370 nan 0.000 0.453 234 L N 2.142 123.363 121.223 -0.003 0.000 1.963 234 L HA -0.275 4.064 4.340 -0.002 0.000 0.220 234 L C 2.151 179.035 176.870 0.024 0.000 1.076 234 L CA 1.745 56.599 54.840 0.024 0.000 0.772 234 L CB -0.688 41.386 42.059 0.025 0.000 0.892 234 L HN 0.376 nan 8.230 nan 0.000 0.435 235 L N -0.335 120.894 121.223 0.011 0.000 1.997 235 L HA -0.279 4.060 4.340 -0.002 0.000 0.216 235 L C 2.612 179.474 176.870 -0.014 0.000 1.074 235 L CA 1.914 56.760 54.840 0.009 0.000 0.763 235 L CB -1.369 40.691 42.059 0.000 0.000 0.890 235 L HN 0.359 nan 8.230 nan 0.000 0.434 236 E N -1.230 118.946 120.200 -0.040 0.000 2.085 236 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 236 E C 2.292 178.814 176.600 -0.130 0.000 0.994 236 E CA 1.326 57.675 56.400 -0.084 0.000 0.801 236 E CB -0.309 29.335 29.700 -0.093 0.000 0.743 236 E HN 0.405 nan 8.360 nan 0.000 0.453 237 M N 0.078 119.616 119.600 -0.103 0.000 2.149 237 M HA -0.192 4.287 4.480 -0.002 0.000 0.261 237 M C 2.038 178.286 176.300 -0.086 0.000 1.064 237 M CA 1.470 56.696 55.300 -0.122 0.000 1.102 237 M CB -0.367 32.194 32.600 -0.065 0.000 1.369 237 M HN 0.133 nan 8.290 nan 0.000 0.408 238 E N 0.213 120.407 120.200 -0.010 0.000 2.051 238 E HA -0.228 4.121 4.350 -0.002 0.000 0.192 238 E C 2.063 178.661 176.600 -0.003 0.000 0.991 238 E CA 1.246 57.671 56.400 0.041 0.000 0.799 238 E CB -0.123 29.640 29.700 0.105 0.000 0.748 238 E HN 0.587 nan 8.360 nan 0.000 0.449 239 Q N 0.209 119.984 119.800 -0.042 0.000 2.124 239 Q HA -0.126 4.213 4.340 -0.002 0.000 0.202 239 Q C 2.125 178.052 176.000 -0.120 0.000 0.977 239 Q CA 1.162 56.929 55.803 -0.059 0.000 0.850 239 Q CB -0.036 28.669 28.738 -0.055 0.000 0.901 239 Q HN 0.137 nan 8.270 nan 0.000 0.429 240 R N 0.026 120.382 120.500 -0.241 0.000 2.153 240 R HA 0.010 4.349 4.340 -0.002 0.000 0.218 240 R C 2.150 178.310 176.300 -0.233 0.000 1.072 240 R CA 0.592 56.430 56.100 -0.436 0.000 0.990 240 R CB -0.068 29.585 30.300 -1.079 0.000 0.889 240 R HN 0.207 nan 8.270 nan 0.000 0.452 241 L N 0.553 121.670 121.223 -0.176 0.000 2.093 241 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 241 L C 2.549 179.208 176.870 -0.353 0.000 1.085 241 L CA 1.327 56.083 54.840 -0.140 0.000 0.755 241 L CB -0.294 41.769 42.059 0.006 0.000 0.904 241 L HN 0.281 nan 8.230 nan 0.000 0.435 242 E N 0.002 120.019 120.200 -0.305 0.000 2.072 242 E HA -0.175 4.173 4.350 -0.002 0.000 0.191 242 E C 2.239 178.698 176.600 -0.236 0.000 0.985 242 E CA 1.131 57.290 56.400 -0.402 0.000 0.801 242 E CB 0.180 29.800 29.700 -0.132 0.000 0.750 242 E HN 0.225 nan 8.360 nan 0.000 0.452 243 V N 1.548 121.415 119.914 -0.078 0.000 2.332 243 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 243 V C 2.464 178.588 176.094 0.049 0.000 1.055 243 V CA 1.624 63.948 62.300 0.039 0.000 1.038 243 V CB -0.484 31.449 31.823 0.184 0.000 0.651 243 V HN 0.352 nan 8.190 nan 0.000 0.450 244 L N -0.113 121.138 121.223 0.047 0.000 2.017 244 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 244 L C 2.753 179.598 176.870 -0.042 0.000 1.073 244 L CA 1.667 56.535 54.840 0.047 0.000 0.745 244 L CB -0.866 41.210 42.059 0.028 0.000 0.894 244 L HN 0.368 nan 8.230 nan 0.000 0.432 245 A N 0.008 122.704 122.820 -0.207 0.000 1.858 245 A HA -0.242 4.076 4.320 -0.002 0.000 0.216 245 A C 1.937 179.478 177.584 -0.072 0.000 1.190 245 A CA 2.048 53.964 52.037 -0.202 0.000 0.617 245 A CB -0.627 18.042 19.000 -0.553 0.000 0.827 245 A HN 0.366 nan 8.150 nan 0.000 0.443 246 D N 0.002 120.356 120.400 -0.076 0.000 2.149 246 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 246 D C 1.724 178.033 176.300 0.015 0.000 0.990 246 D CA 1.035 55.027 54.000 -0.014 0.000 0.839 246 D CB -0.294 40.501 40.800 -0.009 0.000 0.948 246 D HN 0.465 nan 8.370 nan 0.000 0.460 247 L N -0.652 120.587 121.223 0.027 0.000 2.492 247 L HA 0.132 4.470 4.340 -0.002 0.000 0.223 247 L C 1.305 178.207 176.870 0.054 0.000 1.132 247 L CA 0.406 55.274 54.840 0.047 0.000 0.850 247 L CB -0.129 41.973 42.059 0.073 0.000 0.966 247 L HN 0.108 nan 8.230 nan 0.000 0.454 248 G N 0.881 109.709 108.800 0.047 0.000 2.198 248 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.257 248 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.257 248 G C 0.128 175.070 174.900 0.070 0.000 1.042 248 G CA -0.110 45.023 45.100 0.055 0.000 0.791 248 G HN 0.209 nan 8.290 nan 0.000 0.502 249 L N -1.420 119.852 121.223 0.083 0.000 2.475 249 L HA 0.478 4.817 4.340 -0.002 0.000 0.253 249 L C 1.705 178.610 176.870 0.057 0.000 1.198 249 L CA -0.246 54.663 54.840 0.115 0.000 0.814 249 L CB 0.579 42.748 42.059 0.183 0.000 1.134 249 L HN 0.166 nan 8.230 nan 0.000 0.478 250 K N -1.236 119.196 120.400 0.054 0.000 2.391 250 K HA 0.219 4.538 4.320 -0.002 0.000 0.197 250 K C -0.346 176.079 176.600 -0.292 0.000 1.087 250 K CA 0.015 56.247 56.287 -0.091 0.000 1.012 250 K CB 0.567 33.036 32.500 -0.052 0.000 0.925 250 K HN 0.449 nan 8.250 nan 0.000 0.547 251 H N -0.377 118.650 119.070 -0.071 0.000 2.690 251 H HA 0.576 5.130 4.556 -0.003 0.000 0.368 251 H C -1.393 173.836 175.328 -0.164 0.000 1.150 251 H CA -0.735 55.240 56.048 -0.122 0.000 1.174 251 H CB 2.126 31.892 29.762 0.007 0.000 1.684 251 H HN 0.125 nan 8.280 nan 0.000 0.538 252 A N 3.131 125.929 122.820 -0.038 0.000 2.343 252 A HA 0.471 4.790 4.320 -0.002 0.000 0.308 252 A C -0.731 176.811 177.584 -0.069 0.000 1.092 252 A CA -0.740 51.254 52.037 -0.071 0.000 0.751 252 A CB 0.809 19.779 19.000 -0.049 0.000 1.203 252 A HN 0.727 nan 8.150 nan 0.000 0.452 253 M N 3.532 123.086 119.600 -0.077 0.000 2.318 253 M HA 0.705 5.184 4.480 -0.002 0.000 0.347 253 M C -1.751 174.521 176.300 -0.047 0.000 1.175 253 M CA -0.285 54.994 55.300 -0.035 0.000 1.075 253 M CB 1.174 33.771 32.600 -0.005 0.000 1.614 253 M HN 0.385 nan 8.290 nan 0.000 0.456 254 V N 3.651 123.529 119.914 -0.060 0.000 2.623 254 V HA 0.265 4.383 4.120 -0.002 0.000 0.304 254 V C -1.240 174.789 176.094 -0.108 0.000 1.054 254 V CA -0.906 61.338 62.300 -0.093 0.000 0.882 254 V CB 2.105 33.858 31.823 -0.117 0.000 1.002 254 V HN 0.778 nan 8.190 nan 0.000 0.424 255 D N 3.369 123.710 120.400 -0.098 0.000 2.455 255 D HA 0.117 4.755 4.640 -0.002 0.000 0.234 255 D C 1.333 177.539 176.300 -0.157 0.000 1.224 255 D CA 0.114 54.059 54.000 -0.092 0.000 0.999 255 D CB 1.319 42.076 40.800 -0.072 0.000 1.072 255 D HN 0.478 nan 8.370 nan 0.000 0.514 256 V N 0.696 120.450 119.914 -0.268 0.000 2.295 256 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 256 V C 1.999 177.895 176.094 -0.330 0.000 1.049 256 V CA 1.092 63.148 62.300 -0.407 0.000 1.024 256 V CB -0.896 30.412 31.823 -0.859 0.000 0.648 256 V HN 0.300 nan 8.190 nan 0.000 0.447 257 V N 0.665 120.443 119.914 -0.226 0.000 2.343 257 V HA -0.225 3.893 4.120 -0.002 0.000 0.247 257 V C 2.554 178.596 176.094 -0.087 0.000 1.051 257 V CA 2.574 64.824 62.300 -0.083 0.000 1.036 257 V CB -0.710 31.156 31.823 0.072 0.000 0.654 257 V HN 0.487 nan 8.190 nan 0.000 0.451 258 I N -0.147 120.380 120.570 -0.072 0.000 2.286 258 I HA -0.187 3.982 4.170 -0.002 0.000 0.245 258 I C 2.558 178.630 176.117 -0.075 0.000 1.104 258 I CA 1.575 62.845 61.300 -0.051 0.000 1.397 258 I CB -0.680 37.297 38.000 -0.038 0.000 1.072 258 I HN 0.288 nan 8.210 nan 0.000 0.417 259 T N 0.493 114.984 114.554 -0.106 0.000 2.720 259 T HA -0.006 4.343 4.350 -0.002 0.000 0.268 259 T C 0.990 175.630 174.700 -0.100 0.000 1.037 259 T CA 1.287 63.331 62.100 -0.094 0.000 1.144 259 T CB -0.545 68.260 68.868 -0.103 0.000 0.864 259 T HN 0.692 nan 8.240 nan 0.000 0.444 260 G N -0.651 108.031 108.800 -0.195 0.000 2.712 260 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.683 260 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.683 260 G C 0.092 174.853 174.900 -0.232 0.000 1.320 260 G CA -0.237 44.716 45.100 -0.245 0.000 0.847 260 G HN 0.395 nan 8.290 nan 0.000 0.553 261 W N 0.517 121.870 121.300 0.089 0.000 2.658 261 W HA 0.275 4.934 4.660 -0.002 0.000 0.263 261 W C 2.506 179.073 176.519 0.080 0.000 1.274 261 W CA 0.851 58.253 57.345 0.094 0.000 1.343 261 W CB -0.119 29.383 29.460 0.069 0.000 1.106 261 W HN 0.948 nan 8.180 nan 0.000 0.615 262 G N 0.882 109.826 108.800 0.240 0.000 2.476 262 G HA2 -0.183 3.775 3.960 -0.002 0.000 0.218 262 G HA3 -0.183 3.775 3.960 -0.002 0.000 0.218 262 G C 1.487 176.466 174.900 0.131 0.000 1.164 262 G CA 1.525 46.719 45.100 0.157 0.000 0.768 262 G HN 0.292 nan 8.290 nan 0.000 0.560 263 A N -1.052 121.839 122.820 0.120 0.000 2.469 263 A HA 0.554 4.872 4.320 -0.002 0.000 0.245 263 A C 1.800 179.486 177.584 0.170 0.000 1.221 263 A CA 0.057 52.177 52.037 0.138 0.000 0.946 263 A CB 0.117 19.180 19.000 0.106 0.000 1.049 263 A HN 0.264 nan 8.150 nan 0.000 0.529 264 L N 0.417 121.726 121.223 0.145 0.000 2.046 264 L HA -0.054 4.284 4.340 -0.002 0.000 0.208 264 L C 2.292 179.250 176.870 0.147 0.000 1.077 264 L CA 2.219 57.130 54.840 0.119 0.000 0.747 264 L CB -0.566 41.567 42.059 0.123 0.000 0.896 264 L HN 0.511 nan 8.230 nan 0.000 0.432 265 R N -2.004 118.613 120.500 0.194 0.000 2.096 265 R HA -0.246 4.092 4.340 -0.002 0.000 0.235 265 R C 2.413 178.799 176.300 0.143 0.000 1.127 265 R CA 1.758 57.962 56.100 0.174 0.000 0.968 265 R CB -0.538 29.869 30.300 0.178 0.000 0.861 265 R HN 0.499 nan 8.270 nan 0.000 0.440 266 Y N 0.892 121.221 120.300 0.048 0.000 2.224 266 Y HA -0.177 4.371 4.550 -0.003 0.000 0.289 266 Y C 1.867 177.778 175.900 0.018 0.000 1.146 266 Y CA 1.295 59.409 58.100 0.023 0.000 1.182 266 Y CB -0.048 38.424 38.460 0.019 0.000 0.983 266 Y HN 0.006 nan 8.280 nan 0.000 0.524 267 I N 0.713 121.258 120.570 -0.042 0.000 2.315 267 I HA -0.244 3.924 4.170 -0.002 0.000 0.248 267 I C 2.606 178.654 176.117 -0.115 0.000 1.117 267 I CA 1.344 62.568 61.300 -0.126 0.000 1.404 267 I CB -1.215 36.778 38.000 -0.013 0.000 1.071 267 I HN 0.295 nan 8.210 nan 0.000 0.419 268 R N 1.497 121.972 120.500 -0.041 0.000 2.073 268 R HA -0.183 4.155 4.340 -0.002 0.000 0.234 268 R C 1.605 177.879 176.300 -0.044 0.000 1.134 268 R CA 1.841 57.933 56.100 -0.013 0.000 0.952 268 R CB -0.446 29.882 30.300 0.046 0.000 0.850 268 R HN 0.294 nan 8.270 nan 0.000 0.433 269 D N 0.903 121.258 120.400 -0.074 0.000 2.144 269 D HA -0.154 4.484 4.640 -0.002 0.000 0.199 269 D C 1.889 178.072 176.300 -0.194 0.000 0.984 269 D CA 0.670 54.609 54.000 -0.102 0.000 0.834 269 D CB -0.233 40.521 40.800 -0.076 0.000 0.955 269 D HN 0.142 nan 8.370 nan 0.000 0.465 270 L N 1.128 122.163 121.223 -0.313 0.000 1.994 270 L HA -0.061 4.277 4.340 -0.002 0.000 0.208 270 L C 2.189 178.937 176.870 -0.204 0.000 1.071 270 L CA 1.771 56.388 54.840 -0.373 0.000 0.745 270 L CB -1.003 40.770 42.059 -0.476 0.000 0.892 270 L HN -0.018 nan 8.230 nan 0.000 0.431 271 A N -0.561 122.227 122.820 -0.053 0.000 1.908 271 A HA -0.175 4.143 4.320 -0.002 0.000 0.218 271 A C 2.455 180.079 177.584 0.067 0.000 1.181 271 A CA 2.060 54.141 52.037 0.074 0.000 0.627 271 A CB -1.229 17.793 19.000 0.037 0.000 0.818 271 A HN 0.585 nan 8.150 nan 0.000 0.445 272 A N 0.201 123.025 122.820 0.007 0.000 1.883 272 A HA -0.238 4.080 4.320 -0.002 0.000 0.217 272 A C 1.743 179.312 177.584 -0.024 0.000 1.186 272 A CA 2.052 54.099 52.037 0.017 0.000 0.624 272 A CB -0.682 18.306 19.000 -0.021 0.000 0.822 272 A HN 0.484 nan 8.150 nan 0.000 0.444 273 D N -1.431 118.888 120.400 -0.134 0.000 2.178 273 D HA -0.122 4.517 4.640 -0.002 0.000 0.201 273 D C 1.391 177.603 176.300 -0.147 0.000 0.980 273 D CA 1.196 55.076 54.000 -0.199 0.000 0.842 273 D CB -0.388 40.199 40.800 -0.355 0.000 0.948 273 D HN 0.602 nan 8.370 nan 0.000 0.472 274 Y N 0.054 120.356 120.300 0.004 0.000 2.561 274 Y HA 0.232 4.781 4.550 -0.002 0.000 0.291 274 Y C 1.818 177.749 175.900 0.051 0.000 1.141 274 Y CA 0.450 58.561 58.100 0.019 0.000 1.303 274 Y CB -0.121 38.342 38.460 0.005 0.000 1.015 274 Y HN 0.025 nan 8.280 nan 0.000 0.547 275 G N 0.710 109.638 108.800 0.213 0.000 2.212 275 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.255 275 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.255 275 G C -0.407 174.659 174.900 0.278 0.000 1.062 275 G CA -0.073 45.192 45.100 0.275 0.000 0.815 275 G HN 0.259 nan 8.290 nan 0.000 0.497 276 L N 0.408 121.743 121.223 0.187 0.000 2.287 276 L HA 0.737 5.076 4.340 -0.002 0.000 0.287 276 L C 0.993 177.765 176.870 -0.163 0.000 1.022 276 L CA -0.608 54.204 54.840 -0.047 0.000 0.814 276 L CB 1.719 43.776 42.059 -0.003 0.000 1.217 276 L HN 0.356 nan 8.230 nan 0.000 0.420 277 A N 5.025 127.438 122.820 -0.679 0.000 2.445 277 A HA 0.497 4.816 4.320 -0.002 0.000 0.242 277 A C -0.166 177.260 177.584 -0.263 0.000 1.075 277 A CA -0.014 51.649 52.037 -0.622 0.000 0.777 277 A CB 0.040 18.384 19.000 -1.093 0.000 1.013 277 A HN 0.664 nan 8.150 nan 0.000 0.493 278 I N 1.492 122.001 120.570 -0.101 0.000 2.354 278 I HA 0.220 4.388 4.170 -0.002 0.000 0.292 278 I C -0.202 175.854 176.117 -0.102 0.000 0.989 278 I CA -0.346 60.910 61.300 -0.073 0.000 1.188 278 I CB 1.426 39.393 38.000 -0.055 0.000 1.342 278 I HN 0.822 nan 8.210 nan 0.000 0.457 279 H N 4.532 123.446 119.070 -0.261 0.000 2.519 279 H HA 0.564 5.119 4.556 -0.002 0.000 0.316 279 H C -0.047 175.146 175.328 -0.225 0.000 1.065 279 H CA -0.310 55.512 56.048 -0.376 0.000 1.264 279 H CB 1.410 30.719 29.762 -0.755 0.000 1.413 279 H HN 0.702 nan 8.280 nan 0.000 0.465 280 G N 4.357 112.821 108.800 -0.560 0.000 2.335 280 G HA2 0.177 4.135 3.960 -0.002 0.000 0.314 280 G HA3 0.177 4.135 3.960 -0.002 0.000 0.314 280 G C -1.223 173.456 174.900 -0.369 0.000 1.129 280 G CA -0.427 44.428 45.100 -0.408 0.000 0.912 280 G HN 0.738 nan 8.290 nan 0.000 0.443 281 H N 2.231 121.089 119.070 -0.352 0.000 2.459 281 H HA 0.257 4.812 4.556 -0.002 0.000 0.332 281 H C 0.658 175.788 175.328 -0.329 0.000 1.094 281 H CA -0.607 55.205 56.048 -0.393 0.000 1.224 281 H CB 1.593 31.181 29.762 -0.290 0.000 1.449 281 H HN 0.653 nan 8.280 nan 0.000 0.484 282 R N 2.868 123.074 120.500 -0.490 0.000 2.515 282 R HA 0.407 4.745 4.340 -0.002 0.000 0.294 282 R C 0.363 176.661 176.300 -0.004 0.000 1.021 282 R CA -0.363 55.602 56.100 -0.225 0.000 1.081 282 R CB 0.167 30.296 30.300 -0.285 0.000 1.263 282 R HN 0.344 nan 8.270 nan 0.000 0.557 283 A N 1.779 124.644 122.820 0.074 0.000 2.591 283 A HA 0.071 4.389 4.320 -0.002 0.000 0.244 283 A C 0.898 178.489 177.584 0.012 0.000 1.031 283 A CA 1.125 53.224 52.037 0.104 0.000 0.767 283 A CB -0.270 18.833 19.000 0.172 0.000 0.942 283 A HN 0.862 nan 8.150 nan 0.000 0.514 284 M N 0.701 120.253 119.600 -0.080 0.000 3.061 284 M HA -0.271 4.208 4.480 -0.002 0.000 0.224 284 M C 0.852 177.009 176.300 -0.237 0.000 0.550 284 M CA 1.816 57.052 55.300 -0.107 0.000 0.859 284 M CB -2.090 30.508 32.600 -0.004 0.000 3.055 284 M HN 1.258 nan 8.290 nan 0.000 0.304 285 H N -0.220 118.671 119.070 -0.299 0.000 2.321 285 H HA 0.316 4.871 4.556 -0.002 0.000 0.300 285 H C 1.790 176.632 175.328 -0.810 0.000 1.087 285 H CA 2.080 57.722 56.048 -0.677 0.000 1.319 285 H CB -0.879 28.621 29.762 -0.437 0.000 1.379 285 H HN 0.482 nan 8.280 nan 0.000 0.501 286 A N 1.318 123.461 122.820 -1.129 0.000 2.148 286 A HA -0.127 4.191 4.320 -0.002 0.000 0.222 286 A C 2.560 179.928 177.584 -0.359 0.000 1.161 286 A CA 1.512 53.175 52.037 -0.624 0.000 0.662 286 A CB -1.351 17.318 19.000 -0.551 0.000 0.799 286 A HN 0.779 nan 8.150 nan 0.000 0.466 287 A N -0.988 121.615 122.820 -0.361 0.000 2.125 287 A HA 0.157 4.476 4.320 -0.002 0.000 0.219 287 A C 1.424 179.018 177.584 0.016 0.000 1.156 287 A CA 1.481 53.448 52.037 -0.118 0.000 0.671 287 A CB -0.551 18.444 19.000 -0.008 0.000 0.794 287 A HN 1.281 nan 8.150 nan 0.000 0.459 288 F N -3.779 116.168 119.950 -0.006 0.000 2.974 288 F HA 0.227 4.752 4.527 -0.003 0.000 0.357 288 F C 1.133 176.944 175.800 0.018 0.000 1.114 288 F CA 0.493 58.484 58.000 -0.014 0.000 1.099 288 F CB -0.415 38.541 39.000 -0.073 0.000 1.205 288 F HN 0.012 nan 8.300 nan 0.000 0.535 289 T N -2.954 111.497 114.554 -0.172 0.000 3.054 289 T HA 0.264 4.612 4.350 -0.002 0.000 0.255 289 T C 1.570 176.301 174.700 0.052 0.000 1.035 289 T CA 0.314 62.417 62.100 0.004 0.000 0.941 289 T CB 0.086 68.938 68.868 -0.027 0.000 1.026 289 T HN 0.358 nan 8.240 nan 0.000 0.533 290 R N 1.301 121.814 120.500 0.022 0.000 2.105 290 R HA 0.223 4.561 4.340 -0.002 0.000 0.214 290 R C 0.602 176.947 176.300 0.076 0.000 1.091 290 R CA 0.156 56.281 56.100 0.042 0.000 1.007 290 R CB -0.030 30.271 30.300 0.001 0.000 0.912 290 R HN 0.244 nan 8.270 nan 0.000 0.450 291 N N 1.962 120.726 118.700 0.107 0.000 2.405 291 N HA 0.025 4.764 4.740 -0.002 0.000 0.260 291 N C -2.018 173.583 175.510 0.151 0.000 1.152 291 N CA -1.862 51.284 53.050 0.160 0.000 0.948 291 N CB 1.545 40.158 38.487 0.210 0.000 1.111 291 N HN 0.097 nan 8.380 nan 0.000 0.485 292 P HA -0.025 nan 4.420 nan 0.000 0.247 292 P C -0.150 177.044 177.300 -0.176 0.000 1.225 292 P CA 0.815 63.865 63.100 -0.083 0.000 0.768 292 P CB -0.058 31.516 31.700 -0.210 0.000 1.020 293 Y N -1.968 118.430 120.300 0.163 0.000 2.453 293 Y HA 0.308 4.857 4.550 -0.002 0.000 0.247 293 Y C 0.760 176.842 175.900 0.304 0.000 1.124 293 Y CA -0.156 58.066 58.100 0.203 0.000 1.243 293 Y CB 0.419 38.979 38.460 0.167 0.000 1.213 293 Y HN 0.031 nan 8.280 nan 0.000 0.523 294 H N -1.160 118.078 119.070 0.279 0.000 3.068 294 H HA 0.551 5.106 4.556 -0.002 0.000 0.342 294 H C 0.183 175.633 175.328 0.204 0.000 1.284 294 H CA -0.279 55.931 56.048 0.270 0.000 1.181 294 H CB 1.320 31.218 29.762 0.226 0.000 1.898 294 H HN 0.233 nan 8.280 nan 0.000 0.540 295 G N 1.591 110.200 108.800 -0.318 0.000 2.482 295 G HA2 -0.133 3.825 3.960 -0.002 0.000 0.214 295 G HA3 -0.133 3.825 3.960 -0.002 0.000 0.214 295 G C -1.183 173.677 174.900 -0.066 0.000 1.271 295 G CA -0.265 44.634 45.100 -0.336 0.000 0.944 295 G HN 0.669 nan 8.290 nan 0.000 0.568 296 I N 0.614 121.248 120.570 0.107 0.000 2.509 296 I HA 0.541 4.710 4.170 -0.002 0.000 0.293 296 I C 0.578 176.867 176.117 0.286 0.000 1.020 296 I CA -0.670 60.752 61.300 0.204 0.000 1.088 296 I CB 2.067 40.126 38.000 0.099 0.000 1.267 296 I HN 0.650 nan 8.210 nan 0.000 0.430 297 S N 4.187 120.008 115.700 0.202 0.000 2.565 297 S HA 0.156 4.624 4.470 -0.002 0.000 0.274 297 S C 0.909 175.606 174.600 0.163 0.000 1.309 297 S CA -0.548 57.770 58.200 0.197 0.000 1.043 297 S CB 0.854 64.184 63.200 0.217 0.000 0.939 297 S HN 0.644 nan 8.310 nan 0.000 0.504 298 M N 5.130 124.769 119.600 0.065 0.000 2.435 298 M HA 0.016 4.495 4.480 -0.002 0.000 0.262 298 M C 1.059 177.201 176.300 -0.263 0.000 1.065 298 M CA 1.501 56.652 55.300 -0.249 0.000 1.076 298 M CB -0.898 31.304 32.600 -0.664 0.000 1.403 298 M HN 0.831 nan 8.290 nan 0.000 0.454 299 F N -0.847 119.124 119.950 0.036 0.000 2.186 299 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 299 F C 1.793 177.553 175.800 -0.066 0.000 1.090 299 F CA 1.540 59.613 58.000 0.122 0.000 1.307 299 F CB -0.269 38.798 39.000 0.112 0.000 1.019 299 F HN -0.022 nan 8.300 nan 0.000 0.489 300 V N -0.117 119.845 119.914 0.079 0.000 2.307 300 V HA -0.280 3.838 4.120 -0.002 0.000 0.245 300 V C 2.329 178.301 176.094 -0.203 0.000 1.045 300 V CA 1.464 63.717 62.300 -0.079 0.000 1.024 300 V CB -0.734 31.065 31.823 -0.041 0.000 0.651 300 V HN 0.228 nan 8.190 nan 0.000 0.449 301 L N 0.638 121.767 121.223 -0.157 0.000 2.043 301 L HA -0.186 4.152 4.340 -0.002 0.000 0.212 301 L C 2.637 179.310 176.870 -0.329 0.000 1.075 301 L CA 2.349 57.013 54.840 -0.294 0.000 0.752 301 L CB -1.387 40.614 42.059 -0.097 0.000 0.891 301 L HN 0.310 nan 8.230 nan 0.000 0.432 302 A N -0.776 121.887 122.820 -0.262 0.000 1.883 302 A HA -0.298 4.021 4.320 -0.002 0.000 0.217 302 A C 2.461 179.909 177.584 -0.227 0.000 1.186 302 A CA 2.197 54.093 52.037 -0.233 0.000 0.624 302 A CB -0.546 18.253 19.000 -0.335 0.000 0.822 302 A HN 0.427 nan 8.150 nan 0.000 0.444 303 K N -0.303 119.915 120.400 -0.304 0.000 2.001 303 K HA -0.068 4.250 4.320 -0.002 0.000 0.208 303 K C 1.971 178.456 176.600 -0.193 0.000 1.048 303 K CA 1.438 57.596 56.287 -0.215 0.000 0.932 303 K CB -0.353 31.977 32.500 -0.283 0.000 0.715 303 K HN 0.465 nan 8.250 nan 0.000 0.437 304 L N 0.143 121.201 121.223 -0.274 0.000 2.012 304 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 304 L C 2.530 179.354 176.870 -0.077 0.000 1.073 304 L CA 1.367 56.054 54.840 -0.256 0.000 0.748 304 L CB -0.713 41.159 42.059 -0.311 0.000 0.891 304 L HN 0.245 nan 8.230 nan 0.000 0.431 305 Y N -0.220 120.108 120.300 0.047 0.000 2.274 305 Y HA -0.189 4.359 4.550 -0.002 0.000 0.290 305 Y C 2.774 178.650 175.900 -0.040 0.000 1.145 305 Y CA 0.960 59.072 58.100 0.019 0.000 1.203 305 Y CB -0.668 37.765 38.460 -0.045 0.000 0.984 305 Y HN 0.131 nan 8.280 nan 0.000 0.533 306 R N 0.221 120.752 120.500 0.051 0.000 2.090 306 R HA -0.087 4.251 4.340 -0.002 0.000 0.228 306 R C 1.946 178.240 176.300 -0.010 0.000 1.110 306 R CA 0.962 57.051 56.100 -0.019 0.000 0.973 306 R CB -0.334 29.895 30.300 -0.117 0.000 0.869 306 R HN 0.333 nan 8.270 nan 0.000 0.440 307 L N 0.436 121.610 121.223 -0.082 0.000 2.056 307 L HA -0.150 4.188 4.340 -0.002 0.000 0.207 307 L C 2.439 179.291 176.870 -0.031 0.000 1.078 307 L CA 1.125 55.832 54.840 -0.221 0.000 0.749 307 L CB -0.346 41.205 42.059 -0.846 0.000 0.901 307 L HN 0.229 nan 8.230 nan 0.000 0.433 308 I N -0.303 120.303 120.570 0.059 0.000 2.163 308 I HA -0.210 3.959 4.170 -0.002 0.000 0.243 308 I C 1.442 177.675 176.117 0.194 0.000 1.085 308 I CA 1.564 63.027 61.300 0.271 0.000 1.347 308 I CB -0.369 37.821 38.000 0.316 0.000 1.044 308 I HN 0.508 nan 8.210 nan 0.000 0.408 309 G N 0.399 109.276 108.800 0.128 0.000 2.207 309 G HA2 -0.070 3.888 3.960 -0.002 0.000 0.193 309 G HA3 -0.070 3.888 3.960 -0.002 0.000 0.193 309 G C -0.025 174.909 174.900 0.057 0.000 1.050 309 G CA -0.759 44.394 45.100 0.088 0.000 0.780 309 G HN 0.042 nan 8.290 nan 0.000 0.504 310 I N 2.212 122.806 120.570 0.041 0.000 2.494 310 I HA 0.137 4.305 4.170 -0.002 0.000 0.289 310 I C 1.071 177.173 176.117 -0.024 0.000 1.106 310 I CA -0.208 61.078 61.300 -0.023 0.000 1.369 310 I CB 0.308 38.262 38.000 -0.076 0.000 1.410 310 I HN 0.135 nan 8.210 nan 0.000 0.523 311 D N 5.082 125.476 120.400 -0.010 0.000 2.144 311 D HA -0.125 4.514 4.640 -0.002 0.000 0.199 311 D C 0.412 176.726 176.300 0.023 0.000 0.984 311 D CA 1.406 55.427 54.000 0.035 0.000 0.834 311 D CB 0.492 41.332 40.800 0.067 0.000 0.955 311 D HN 0.624 nan 8.370 nan 0.000 0.465 312 Q N -0.216 119.535 119.800 -0.082 0.000 2.331 312 Q HA 0.614 4.952 4.340 -0.002 0.000 0.272 312 Q C -1.396 174.415 176.000 -0.314 0.000 1.062 312 Q CA -0.632 55.086 55.803 -0.142 0.000 0.806 312 Q CB 3.113 31.741 28.738 -0.183 0.000 1.312 312 Q HN -0.058 nan 8.270 nan 0.000 0.431 313 L N 0.948 122.021 121.223 -0.250 0.000 2.482 313 L HA 0.378 4.717 4.340 -0.002 0.000 0.263 313 L C -1.358 175.398 176.870 -0.191 0.000 0.957 313 L CA -0.263 54.430 54.840 -0.245 0.000 0.836 313 L CB 1.985 43.944 42.059 -0.168 0.000 1.324 313 L HN 0.685 nan 8.230 nan 0.000 0.406 314 H N 3.987 122.865 119.070 -0.320 0.000 2.848 314 H HA 0.286 4.841 4.556 -0.002 0.000 0.317 314 H C 0.520 175.703 175.328 -0.242 0.000 1.046 314 H CA 0.555 56.457 56.048 -0.243 0.000 1.470 314 H CB 1.636 31.215 29.762 -0.304 0.000 1.483 314 H HN 0.615 nan 8.280 nan 0.000 0.548 315 V N 0.449 120.316 119.914 -0.078 0.000 3.548 315 V HA 0.457 4.575 4.120 -0.002 0.000 0.279 315 V C 0.896 177.013 176.094 0.038 0.000 1.446 315 V CA 0.410 62.669 62.300 -0.068 0.000 1.023 315 V CB 0.482 32.332 31.823 0.046 0.000 0.820 315 V HN 1.023 nan 8.190 nan 0.000 0.438 316 G N 1.137 109.956 108.800 0.031 0.000 2.462 316 G HA2 0.064 4.023 3.960 -0.002 0.000 0.685 316 G HA3 0.064 4.023 3.960 -0.002 0.000 0.685 316 G C 0.207 175.140 174.900 0.055 0.000 1.295 316 G CA 0.407 45.547 45.100 0.067 0.000 0.941 316 G HN 1.035 nan 8.290 nan 0.000 0.554 317 T N -2.472 112.112 114.554 0.049 0.000 2.990 317 T HA 0.613 4.961 4.350 -0.002 0.000 0.250 317 T C 1.488 176.201 174.700 0.023 0.000 1.041 317 T CA 1.702 63.816 62.100 0.023 0.000 1.010 317 T CB 0.501 69.372 68.868 0.005 0.000 1.003 317 T HN 2.727 nan 8.240 nan 0.000 0.499 318 A N 0.417 123.261 122.820 0.040 0.000 3.091 318 A HA 0.288 4.606 4.320 -0.002 0.000 0.271 318 A C 1.704 179.300 177.584 0.020 0.000 1.400 318 A CA 0.913 52.967 52.037 0.029 0.000 0.757 318 A CB -2.200 16.810 19.000 0.016 0.000 1.032 318 A HN 2.060 nan 8.150 nan 0.000 0.519 319 G N -1.799 107.017 108.800 0.026 0.000 2.304 319 G HA2 0.021 3.979 3.960 -0.002 0.000 0.252 319 G HA3 0.021 3.979 3.960 -0.002 0.000 0.252 319 G C 1.678 176.586 174.900 0.014 0.000 1.014 319 G CA 1.451 46.565 45.100 0.022 0.000 0.619 319 G HN 2.377 nan 8.290 nan 0.000 0.525 320 A N 0.556 123.377 122.820 0.002 0.000 1.969 320 A HA 0.501 4.820 4.320 -0.002 0.000 0.218 320 A C 2.017 179.583 177.584 -0.030 0.000 1.169 320 A CA 2.264 54.290 52.037 -0.019 0.000 0.635 320 A CB -0.596 18.379 19.000 -0.042 0.000 0.810 320 A HN 1.823 nan 8.150 nan 0.000 0.445 321 G N -2.450 106.340 108.800 -0.017 0.000 2.531 321 G HA2 0.431 4.390 3.960 -0.002 0.000 0.281 321 G HA3 0.431 4.390 3.960 -0.002 0.000 0.281 321 G C 0.827 175.733 174.900 0.011 0.000 1.382 321 G CA 0.384 45.475 45.100 -0.015 0.000 1.045 321 G HN 0.531 nan 8.290 nan 0.000 0.533 322 K N -1.060 119.350 120.400 0.018 0.000 2.404 322 K HA 0.527 4.846 4.320 -0.002 0.000 0.194 322 K C 0.737 177.355 176.600 0.031 0.000 1.023 322 K CA 0.318 56.621 56.287 0.028 0.000 1.094 322 K CB -0.466 32.052 32.500 0.029 0.000 0.841 322 K HN 0.347 nan 8.250 nan 0.000 0.523 323 L N 1.192 122.436 121.223 0.035 0.000 2.346 323 L HA 0.513 4.851 4.340 -0.002 0.000 0.274 323 L C 0.703 177.600 176.870 0.046 0.000 1.007 323 L CA -1.257 53.606 54.840 0.038 0.000 0.818 323 L CB 1.840 43.927 42.059 0.048 0.000 1.284 323 L HN 0.422 nan 8.230 nan 0.000 0.424 324 E N 1.234 121.461 120.200 0.044 0.000 2.568 324 E HA 0.392 4.740 4.350 -0.002 0.000 0.262 324 E C 0.535 177.181 176.600 0.077 0.000 0.961 324 E CA 0.513 56.945 56.400 0.053 0.000 0.945 324 E CB 0.286 30.015 29.700 0.048 0.000 0.924 324 E HN 0.933 nan 8.360 nan 0.000 0.467 325 G N 0.729 109.573 108.800 0.074 0.000 3.021 325 G HA2 0.589 4.548 3.960 -0.002 0.000 0.243 325 G HA3 0.589 4.548 3.960 -0.002 0.000 0.243 325 G C -0.088 174.849 174.900 0.062 0.000 3.652 325 G CA 0.407 45.565 45.100 0.096 0.000 0.499 325 G HN 1.082 nan 8.290 nan 0.000 0.342 326 E N 1.677 121.902 120.200 0.043 0.000 2.436 326 E HA 0.356 4.705 4.350 -0.002 0.000 0.262 326 E C 1.403 178.001 176.600 -0.004 0.000 1.063 326 E CA 0.560 56.968 56.400 0.012 0.000 0.944 326 E CB 0.628 30.325 29.700 -0.006 0.000 0.950 326 E HN 0.773 nan 8.360 nan 0.000 0.444 327 R N 0.724 121.220 120.500 -0.006 0.000 2.096 327 R HA -0.198 4.141 4.340 -0.002 0.000 0.229 327 R C 2.475 178.753 176.300 -0.036 0.000 1.134 327 R CA 2.963 59.056 56.100 -0.012 0.000 0.917 327 R CB -1.027 29.270 30.300 -0.005 0.000 0.832 327 R HN 0.867 nan 8.270 nan 0.000 0.430 328 D N 0.851 121.228 120.400 -0.038 0.000 2.126 328 D HA -0.190 4.448 4.640 -0.002 0.000 0.190 328 D C 2.013 178.246 176.300 -0.112 0.000 1.001 328 D CA 2.049 56.020 54.000 -0.049 0.000 0.841 328 D CB -0.605 40.177 40.800 -0.030 0.000 0.949 328 D HN 0.421 nan 8.370 nan 0.000 0.446 329 I N 0.572 121.044 120.570 -0.163 0.000 2.118 329 I HA -0.236 3.933 4.170 -0.002 0.000 0.241 329 I C 2.992 178.732 176.117 -0.630 0.000 1.070 329 I CA 1.967 63.055 61.300 -0.353 0.000 1.327 329 I CB -0.753 37.080 38.000 -0.279 0.000 1.034 329 I HN 0.231 nan 8.210 nan 0.000 0.405 330 T N 1.278 115.636 114.554 -0.326 0.000 2.699 330 T HA -0.232 4.117 4.350 -0.002 0.000 0.268 330 T C 1.834 176.444 174.700 -0.150 0.000 1.036 330 T CA 1.629 63.638 62.100 -0.151 0.000 1.147 330 T CB -0.423 68.465 68.868 0.034 0.000 0.862 330 T HN 0.203 nan 8.240 nan 0.000 0.446 331 L N 1.180 122.333 121.223 -0.117 0.000 2.265 331 L HA 0.090 4.429 4.340 -0.002 0.000 0.215 331 L C 2.357 179.196 176.870 -0.051 0.000 1.117 331 L CA 1.704 56.514 54.840 -0.050 0.000 0.782 331 L CB -1.015 41.031 42.059 -0.022 0.000 0.914 331 L HN 0.272 nan 8.230 nan 0.000 0.441 332 G N -1.100 107.606 108.800 -0.158 0.000 2.394 332 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.214 332 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.214 332 G C 1.302 176.162 174.900 -0.068 0.000 1.176 332 G CA 0.755 45.816 45.100 -0.066 0.000 0.786 332 G HN 0.383 nan 8.290 nan 0.000 0.533 333 F N 1.095 121.034 119.950 -0.018 0.000 2.126 333 F HA -0.086 4.440 4.527 -0.002 0.000 0.299 333 F C 2.872 178.570 175.800 -0.170 0.000 1.096 333 F CA 0.315 58.216 58.000 -0.165 0.000 1.255 333 F CB -1.241 37.690 39.000 -0.115 0.000 0.997 333 F HN -0.028 nan 8.300 nan 0.000 0.479 334 V N 0.519 120.478 119.914 0.075 0.000 2.220 334 V HA -0.315 3.804 4.120 -0.002 0.000 0.246 334 V C 2.226 178.302 176.094 -0.030 0.000 1.049 334 V CA 2.284 64.593 62.300 0.016 0.000 1.003 334 V CB -0.701 31.137 31.823 0.024 0.000 0.634 334 V HN 0.212 nan 8.190 nan 0.000 0.444 335 D N -0.143 120.262 120.400 0.007 0.000 2.116 335 D HA -0.195 4.444 4.640 -0.002 0.000 0.193 335 D C 2.140 178.423 176.300 -0.029 0.000 0.998 335 D CA 1.287 55.316 54.000 0.048 0.000 0.836 335 D CB -0.413 40.505 40.800 0.196 0.000 0.951 335 D HN 0.309 nan 8.370 nan 0.000 0.449 336 L N 0.053 121.176 121.223 -0.166 0.000 2.081 336 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 336 L C 2.068 178.683 176.870 -0.424 0.000 1.080 336 L CA 0.929 55.541 54.840 -0.380 0.000 0.754 336 L CB -0.029 41.618 42.059 -0.687 0.000 0.893 336 L HN 0.065 nan 8.230 nan 0.000 0.433 337 L N -1.092 119.944 121.223 -0.312 0.000 2.270 337 L HA -0.061 4.278 4.340 -0.002 0.000 0.210 337 L C 2.492 179.166 176.870 -0.327 0.000 1.104 337 L CA 1.360 56.007 54.840 -0.321 0.000 0.804 337 L CB -0.443 41.503 42.059 -0.188 0.000 0.937 337 L HN 0.096 nan 8.230 nan 0.000 0.450 338 R N -1.035 119.319 120.500 -0.244 0.000 2.225 338 R HA 0.151 4.490 4.340 -0.002 0.000 0.194 338 R C 0.196 176.389 176.300 -0.179 0.000 0.957 338 R CA -0.011 55.969 56.100 -0.201 0.000 1.042 338 R CB 0.343 30.560 30.300 -0.138 0.000 1.004 338 R HN 0.314 nan 8.270 nan 0.000 0.509 339 E N 0.873 120.983 120.200 -0.150 0.000 2.259 339 E HA 0.019 4.368 4.350 -0.002 0.000 0.281 339 E C 0.560 177.142 176.600 -0.030 0.000 1.027 339 E CA -0.164 56.217 56.400 -0.031 0.000 0.838 339 E CB 1.529 31.298 29.700 0.115 0.000 1.066 339 E HN 0.108 nan 8.360 nan 0.000 0.401 340 S N 2.312 118.043 115.700 0.051 0.000 2.453 340 S HA -0.157 4.311 4.470 -0.002 0.000 0.231 340 S C 0.632 175.385 174.600 0.254 0.000 1.005 340 S CA 0.727 59.001 58.200 0.123 0.000 0.949 340 S CB -0.060 63.187 63.200 0.079 0.000 0.774 340 S HN 0.657 nan 8.310 nan 0.000 0.510 341 H N -0.258 118.901 119.070 0.149 0.000 3.036 341 H HA 0.371 4.926 4.556 -0.002 0.000 0.295 341 H C -1.570 173.874 175.328 0.192 0.000 1.124 341 H CA -1.146 54.985 56.048 0.137 0.000 1.507 341 H CB 0.443 30.218 29.762 0.023 0.000 1.591 341 H HN 0.339 nan 8.280 nan 0.000 0.510 342 Y N 4.979 125.516 120.300 0.396 0.000 2.359 342 Y HA 0.275 4.823 4.550 -0.002 0.000 0.334 342 Y C -0.910 175.184 175.900 0.322 0.000 1.058 342 Y CA -0.231 58.062 58.100 0.322 0.000 1.244 342 Y CB 0.442 39.109 38.460 0.345 0.000 1.187 342 Y HN 0.458 nan 8.280 nan 0.000 0.510 343 K N 9.093 129.209 120.400 -0.473 0.000 2.502 343 K HA 0.355 4.674 4.320 -0.002 0.000 0.254 343 K C -2.607 173.587 176.600 -0.677 0.000 0.947 343 K CA -1.952 54.051 56.287 -0.473 0.000 0.834 343 K CB 1.594 33.974 32.500 -0.200 0.000 1.112 343 K HN 0.494 nan 8.250 nan 0.000 0.427 344 P HA 0.047 nan 4.420 nan 0.000 0.274 344 P C -0.721 176.512 177.300 -0.113 0.000 1.260 344 P CA -0.305 62.642 63.100 -0.255 0.000 0.793 344 P CB 0.586 32.284 31.700 -0.004 0.000 1.048 345 D N -0.206 120.179 120.400 -0.024 0.000 2.372 345 D HA 0.112 4.750 4.640 -0.002 0.000 0.243 345 D C 1.701 177.976 176.300 -0.042 0.000 1.121 345 D CA 0.113 54.098 54.000 -0.026 0.000 0.898 345 D CB 0.435 41.236 40.800 0.003 0.000 1.202 345 D HN 0.529 nan 8.370 nan 0.000 0.428 346 E N 1.370 121.543 120.200 -0.046 0.000 2.187 346 E HA -0.305 4.043 4.350 -0.002 0.000 0.199 346 E C 1.687 178.248 176.600 -0.066 0.000 1.004 346 E CA 2.096 58.465 56.400 -0.052 0.000 0.813 346 E CB -1.421 28.253 29.700 -0.042 0.000 0.736 346 E HN 0.676 nan 8.360 nan 0.000 0.468 347 N N 0.727 119.393 118.700 -0.057 0.000 2.463 347 N HA 0.002 4.741 4.740 -0.002 0.000 0.181 347 N C 1.013 176.452 175.510 -0.117 0.000 1.078 347 N CA 0.625 53.630 53.050 -0.075 0.000 0.902 347 N CB -0.019 38.442 38.487 -0.042 0.000 0.970 347 N HN 0.433 nan 8.380 nan 0.000 0.451 348 D N 0.361 120.706 120.400 -0.091 0.000 2.358 348 D HA 0.141 4.779 4.640 -0.002 0.000 0.258 348 D C 0.468 176.601 176.300 -0.277 0.000 1.223 348 D CA 0.015 53.949 54.000 -0.109 0.000 0.886 348 D CB 1.346 42.154 40.800 0.013 0.000 1.120 348 D HN 0.106 nan 8.370 nan 0.000 0.482 349 V N 4.562 124.135 119.914 -0.569 0.000 3.483 349 V HA 0.048 4.166 4.120 -0.002 0.000 0.301 349 V C 0.962 176.580 176.094 -0.793 0.000 1.389 349 V CA 0.127 61.978 62.300 -0.748 0.000 1.101 349 V CB -0.629 30.588 31.823 -1.010 0.000 0.971 349 V HN 0.450 nan 8.190 nan 0.000 0.434 350 F N -0.803 118.876 119.950 -0.452 0.000 2.500 350 F HA 0.339 4.864 4.527 -0.002 0.000 0.285 350 F C 1.205 176.669 175.800 -0.560 0.000 1.088 350 F CA -0.139 57.502 58.000 -0.598 0.000 1.432 350 F CB -0.019 38.412 39.000 -0.948 0.000 1.131 350 F HN 0.235 nan 8.300 nan 0.000 0.582 351 H N -0.368 118.681 119.070 -0.035 0.000 2.670 351 H HA 0.701 5.255 4.556 -0.002 0.000 0.361 351 H C -0.764 174.622 175.328 0.097 0.000 1.169 351 H CA -0.991 55.026 56.048 -0.051 0.000 1.198 351 H CB 1.907 31.528 29.762 -0.236 0.000 1.700 351 H HN -0.183 nan 8.280 nan 0.000 0.542 352 L N 0.528 121.967 121.223 0.359 0.000 2.333 352 L HA 0.316 4.654 4.340 -0.002 0.000 0.269 352 L C 0.242 177.330 176.870 0.363 0.000 1.010 352 L CA -0.934 54.058 54.840 0.253 0.000 0.818 352 L CB 1.973 44.128 42.059 0.160 0.000 1.306 352 L HN 0.632 nan 8.230 nan 0.000 0.430 353 E N 1.591 121.904 120.200 0.188 0.000 2.437 353 E HA 0.028 4.376 4.350 -0.002 0.000 0.263 353 E C -0.917 175.881 176.600 0.330 0.000 1.030 353 E CA 0.084 56.600 56.400 0.194 0.000 0.934 353 E CB 0.754 30.529 29.700 0.125 0.000 0.943 353 E HN 0.454 nan 8.360 nan 0.000 0.444 354 Q N 2.906 122.881 119.800 0.293 0.000 2.371 354 Q HA 0.216 4.555 4.340 -0.002 0.000 0.244 354 Q C -1.818 174.049 176.000 -0.221 0.000 0.882 354 Q CA -0.515 55.340 55.803 0.086 0.000 0.866 354 Q CB 1.056 29.796 28.738 0.003 0.000 1.399 354 Q HN 0.343 nan 8.270 nan 0.000 0.432 355 K N 3.230 123.359 120.400 -0.452 0.000 2.249 355 K HA 0.273 4.592 4.320 -0.002 0.000 0.280 355 K C -0.286 175.981 176.600 -0.555 0.000 1.033 355 K CA -0.060 55.827 56.287 -0.668 0.000 0.946 355 K CB 0.633 32.523 32.500 -1.017 0.000 1.005 355 K HN 0.591 nan 8.250 nan 0.000 0.469 356 F N 1.109 120.896 119.950 -0.272 0.000 2.720 356 F HA 0.074 4.600 4.527 -0.002 0.000 0.301 356 F C 0.218 176.061 175.800 0.072 0.000 1.103 356 F CA -0.128 57.839 58.000 -0.055 0.000 1.291 356 F CB -0.019 38.958 39.000 -0.037 0.000 1.086 356 F HN 0.648 nan 8.300 nan 0.000 0.592 357 Y N -0.685 119.688 120.300 0.123 0.000 2.836 357 Y HA -0.496 4.052 4.550 -0.002 0.000 0.470 357 Y C 2.209 178.159 175.900 0.084 0.000 1.156 357 Y CA 1.283 59.428 58.100 0.076 0.000 2.676 357 Y CB -1.922 36.559 38.460 0.035 0.000 1.184 357 Y HN 0.011 nan 8.280 nan 0.000 0.622 358 S N 0.344 116.208 115.700 0.273 0.000 2.556 358 S HA 0.270 4.738 4.470 -0.002 0.000 0.216 358 S C 0.268 174.941 174.600 0.122 0.000 0.970 358 S CA 0.038 58.327 58.200 0.149 0.000 0.912 358 S CB 0.033 63.295 63.200 0.104 0.000 0.790 358 S HN 0.301 nan 8.310 nan 0.000 0.504 359 I N 3.686 124.360 120.570 0.172 0.000 2.664 359 I HA 0.122 4.291 4.170 -0.002 0.000 0.284 359 I C 0.735 176.884 176.117 0.052 0.000 1.154 359 I CA 0.195 61.578 61.300 0.139 0.000 1.402 359 I CB -0.363 37.782 38.000 0.242 0.000 1.395 359 I HN 0.265 nan 8.210 nan 0.000 0.545 360 K N 4.337 124.744 120.400 0.012 0.000 2.336 360 K HA 0.332 4.651 4.320 -0.002 0.000 0.262 360 K C 0.308 176.849 176.600 -0.099 0.000 0.992 360 K CA -0.425 55.842 56.287 -0.033 0.000 0.927 360 K CB 0.573 33.060 32.500 -0.021 0.000 0.956 360 K HN 0.730 nan 8.250 nan 0.000 0.495 361 A N 1.251 123.994 122.820 -0.129 0.000 2.401 361 A HA 0.435 4.754 4.320 -0.002 0.000 0.259 361 A C -0.152 177.335 177.584 -0.162 0.000 1.103 361 A CA -0.328 51.594 52.037 -0.192 0.000 0.789 361 A CB 0.378 19.256 19.000 -0.202 0.000 1.035 361 A HN 0.718 nan 8.150 nan 0.000 0.491 362 A N 1.648 124.367 122.820 -0.168 0.000 2.302 362 A HA 0.621 4.940 4.320 -0.002 0.000 0.285 362 A C -0.568 176.973 177.584 -0.071 0.000 1.105 362 A CA -0.362 51.620 52.037 -0.092 0.000 0.816 362 A CB 0.129 19.073 19.000 -0.093 0.000 1.067 362 A HN 0.756 nan 8.150 nan 0.000 0.489 363 F N 2.747 122.648 119.950 -0.082 0.000 2.404 363 F HA 0.387 4.913 4.527 -0.002 0.000 0.359 363 F C -2.054 173.686 175.800 -0.099 0.000 1.134 363 F CA -2.508 55.450 58.000 -0.069 0.000 1.160 363 F CB 1.006 39.979 39.000 -0.045 0.000 1.186 363 F HN 0.253 nan 8.300 nan 0.000 0.526 364 P HA 0.127 nan 4.420 nan 0.000 0.271 364 P C -0.823 176.505 177.300 0.047 0.000 1.216 364 P CA 0.034 63.177 63.100 0.071 0.000 0.771 364 P CB 0.647 32.382 31.700 0.058 0.000 0.864 365 T N 2.227 116.724 114.554 -0.096 0.000 2.809 365 T HA 0.366 4.714 4.350 -0.002 0.000 0.284 365 T C -0.253 174.320 174.700 -0.211 0.000 0.992 365 T CA -0.397 61.582 62.100 -0.202 0.000 0.957 365 T CB 0.549 69.159 68.868 -0.430 0.000 0.942 365 T HN 0.080 nan 8.240 nan 0.000 0.439 366 S N 2.565 118.202 115.700 -0.105 0.000 2.429 366 S HA 0.713 5.181 4.470 -0.002 0.000 0.302 366 S C -0.252 174.330 174.600 -0.031 0.000 1.115 366 S CA -0.617 57.553 58.200 -0.051 0.000 1.095 366 S CB 1.118 64.311 63.200 -0.012 0.000 0.987 366 S HN 0.694 nan 8.310 nan 0.000 0.474 367 S N 2.368 118.078 115.700 0.016 0.000 2.533 367 S HA 0.795 5.263 4.470 -0.002 0.000 0.271 367 S C -0.637 174.016 174.600 0.088 0.000 1.143 367 S CA 0.050 58.297 58.200 0.078 0.000 0.891 367 S CB 1.350 64.663 63.200 0.187 0.000 1.105 367 S HN 1.420 nan 8.310 nan 0.000 0.468 368 G N 1.626 110.462 108.800 0.059 0.000 2.594 368 G HA2 0.456 4.414 3.960 -0.002 0.000 0.422 368 G HA3 0.456 4.414 3.960 -0.002 0.000 0.422 368 G C 0.783 175.684 174.900 0.002 0.000 1.190 368 G CA 0.257 45.384 45.100 0.045 0.000 1.234 368 G HN 2.102 nan 8.290 nan 0.000 0.584 369 G N -0.176 108.616 108.800 -0.014 0.000 2.221 369 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.265 369 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.265 369 G C 0.494 175.327 174.900 -0.111 0.000 1.041 369 G CA 0.705 45.781 45.100 -0.040 0.000 0.807 369 G HN 1.377 nan 8.290 nan 0.000 0.502 370 L N 0.349 121.484 121.223 -0.147 0.000 2.334 370 L HA 0.732 5.070 4.340 -0.002 0.000 0.277 370 L C 0.810 177.492 176.870 -0.313 0.000 1.075 370 L CA -1.058 53.625 54.840 -0.261 0.000 0.804 370 L CB 1.114 43.075 42.059 -0.163 0.000 1.174 370 L HN 0.571 nan 8.230 nan 0.000 0.438 371 H N 0.521 119.418 119.070 -0.288 0.000 2.931 371 H HA 0.430 4.985 4.556 -0.002 0.000 0.331 371 H C -2.522 172.671 175.328 -0.224 0.000 1.273 371 H CA -2.310 53.501 56.048 -0.394 0.000 1.171 371 H CB 0.238 29.591 29.762 -0.682 0.000 1.898 371 H HN 0.157 nan 8.280 nan 0.000 0.562 372 P HA 0.020 nan 4.420 nan 0.000 0.231 372 P C 0.915 178.205 177.300 -0.018 0.000 1.158 372 P CA 1.763 64.857 63.100 -0.010 0.000 0.763 372 P CB 0.013 31.755 31.700 0.071 0.000 0.805 373 G N -0.492 108.352 108.800 0.074 0.000 3.192 373 G HA2 -0.022 3.936 3.960 -0.002 0.000 0.239 373 G HA3 -0.022 3.936 3.960 -0.002 0.000 0.239 373 G C 0.577 175.308 174.900 -0.281 0.000 1.084 373 G CA -0.107 44.875 45.100 -0.196 0.000 0.784 373 G HN 0.308 nan 8.290 nan 0.000 0.540 374 N N 0.427 118.931 118.700 -0.327 0.000 2.387 374 N HA 0.085 4.823 4.740 -0.002 0.000 0.259 374 N C 1.108 176.486 175.510 -0.219 0.000 1.369 374 N CA -0.333 52.542 53.050 -0.292 0.000 0.867 374 N CB -0.491 37.703 38.487 -0.488 0.000 1.341 374 N HN 0.438 nan 8.380 nan 0.000 0.495 375 I N -4.901 115.568 120.570 -0.168 0.000 4.035 375 I HA 0.250 4.419 4.170 -0.002 0.000 0.321 375 I C 2.055 178.129 176.117 -0.072 0.000 1.289 375 I CA 0.272 61.501 61.300 -0.119 0.000 1.236 375 I CB -0.352 37.575 38.000 -0.122 0.000 1.076 375 I HN 0.058 nan 8.210 nan 0.000 0.418 376 Q N 2.552 122.318 119.800 -0.057 0.000 2.124 376 Q HA -0.064 4.275 4.340 -0.002 0.000 0.202 376 Q C -0.070 175.921 176.000 -0.016 0.000 0.977 376 Q CA 2.244 58.029 55.803 -0.030 0.000 0.850 376 Q CB -2.578 26.157 28.738 -0.004 0.000 0.901 376 Q HN 0.511 nan 8.270 nan 0.000 0.429 377 P HA -0.097 nan 4.420 nan 0.000 0.214 377 P C 1.595 178.889 177.300 -0.011 0.000 1.162 377 P CA 1.395 64.493 63.100 -0.004 0.000 0.879 377 P CB -0.171 31.529 31.700 -0.001 0.000 0.786 378 V N -0.014 119.886 119.914 -0.023 0.000 2.287 378 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 378 V C 2.431 178.521 176.094 -0.007 0.000 1.053 378 V CA 1.760 64.050 62.300 -0.016 0.000 1.027 378 V CB -1.196 30.611 31.823 -0.027 0.000 0.646 378 V HN 0.044 nan 8.190 nan 0.000 0.447 379 I N 0.342 120.904 120.570 -0.013 0.000 2.226 379 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 379 I C 2.961 179.077 176.117 -0.002 0.000 1.100 379 I CA 1.789 63.086 61.300 -0.005 0.000 1.374 379 I CB -0.814 37.176 38.000 -0.017 0.000 1.057 379 I HN 0.489 nan 8.210 nan 0.000 0.413 380 E N 1.224 121.421 120.200 -0.005 0.000 2.077 380 E HA -0.163 4.185 4.350 -0.002 0.000 0.193 380 E C 2.270 178.871 176.600 0.002 0.000 0.989 380 E CA 1.582 57.981 56.400 -0.002 0.000 0.800 380 E CB -0.725 28.974 29.700 -0.001 0.000 0.746 380 E HN 0.629 nan 8.360 nan 0.000 0.452 381 A N -0.151 122.670 122.820 0.002 0.000 1.898 381 A HA 0.268 4.586 4.320 -0.002 0.000 0.214 381 A C 2.333 179.921 177.584 0.007 0.000 1.183 381 A CA 1.305 53.345 52.037 0.004 0.000 0.622 381 A CB 0.007 19.009 19.000 0.002 0.000 0.824 381 A HN 0.421 nan 8.150 nan 0.000 0.444 382 L N -1.443 119.786 121.223 0.010 0.000 2.554 382 L HA 0.374 4.713 4.340 -0.002 0.000 0.225 382 L C 1.205 178.087 176.870 0.020 0.000 1.104 382 L CA 0.297 55.147 54.840 0.017 0.000 0.866 382 L CB -0.535 41.538 42.059 0.024 0.000 1.047 382 L HN 0.602 nan 8.230 nan 0.000 0.468 383 G N 0.701 109.511 108.800 0.017 0.000 2.685 383 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.387 383 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.387 383 G C 0.470 175.389 174.900 0.032 0.000 1.324 383 G CA -0.101 45.010 45.100 0.018 0.000 0.878 383 G HN 0.166 nan 8.290 nan 0.000 0.527 384 T N -3.064 111.511 114.554 0.034 0.000 3.100 384 T HA 0.225 4.574 4.350 -0.002 0.000 0.253 384 T C 0.721 175.485 174.700 0.107 0.000 1.118 384 T CA 1.441 63.574 62.100 0.055 0.000 1.058 384 T CB 0.237 69.129 68.868 0.040 0.000 0.953 384 T HN 0.391 nan 8.240 nan 0.000 0.515 385 D N 2.474 122.929 120.400 0.092 0.000 2.896 385 D HA 0.375 5.013 4.640 -0.002 0.000 0.240 385 D C 0.099 176.560 176.300 0.269 0.000 1.193 385 D CA -0.248 53.827 54.000 0.125 0.000 0.983 385 D CB -0.245 40.514 40.800 -0.068 0.000 1.074 385 D HN 0.730 nan 8.370 nan 0.000 0.496 386 I N -3.434 117.362 120.570 0.376 0.000 3.074 386 I HA 0.575 4.743 4.170 -0.002 0.000 0.310 386 I C -0.867 175.345 176.117 0.159 0.000 1.153 386 I CA -1.218 60.268 61.300 0.309 0.000 0.993 386 I CB 2.177 40.255 38.000 0.131 0.000 1.237 386 I HN -0.380 nan 8.210 nan 0.000 0.443 387 V N 4.458 124.369 119.914 -0.005 0.000 2.347 387 V HA 0.411 4.529 4.120 -0.002 0.000 0.280 387 V C 0.020 176.120 176.094 0.009 0.000 1.021 387 V CA -0.407 61.822 62.300 -0.119 0.000 0.847 387 V CB 1.179 32.850 31.823 -0.252 0.000 0.990 387 V HN 0.466 nan 8.190 nan 0.000 0.444 388 L N 5.013 126.285 121.223 0.082 0.000 2.275 388 L HA 0.545 4.884 4.340 -0.002 0.000 0.288 388 L C 0.032 176.994 176.870 0.153 0.000 1.046 388 L CA -0.145 54.756 54.840 0.102 0.000 0.805 388 L CB 1.274 43.398 42.059 0.107 0.000 1.193 388 L HN 0.520 nan 8.230 nan 0.000 0.426 389 Q N 4.571 124.441 119.800 0.117 0.000 2.339 389 Q HA 0.385 4.724 4.340 -0.002 0.000 0.268 389 Q C -1.662 174.377 176.000 0.065 0.000 1.027 389 Q CA -0.738 55.130 55.803 0.109 0.000 0.759 389 Q CB 1.751 30.611 28.738 0.204 0.000 1.244 389 Q HN 0.434 nan 8.270 nan 0.000 0.464 390 L N 4.151 125.402 121.223 0.047 0.000 2.301 390 L HA 0.472 4.811 4.340 -0.002 0.000 0.278 390 L C 1.079 177.947 176.870 -0.004 0.000 1.022 390 L CA -0.087 54.774 54.840 0.034 0.000 0.854 390 L CB 1.468 43.577 42.059 0.084 0.000 1.226 390 L HN 0.752 nan 8.230 nan 0.000 0.429 391 G N 1.928 110.724 108.800 -0.005 0.000 2.688 391 G HA2 0.002 3.960 3.960 -0.002 0.000 0.211 391 G HA3 0.002 3.960 3.960 -0.002 0.000 0.211 391 G C 1.306 176.198 174.900 -0.013 0.000 1.399 391 G CA 0.583 45.681 45.100 -0.004 0.000 0.901 391 G HN 0.698 nan 8.290 nan 0.000 0.555 392 G N 0.575 109.367 108.800 -0.014 0.000 2.475 392 G HA2 0.033 3.992 3.960 -0.002 0.000 0.220 392 G HA3 0.033 3.992 3.960 -0.002 0.000 0.220 392 G C 1.707 176.554 174.900 -0.089 0.000 1.125 392 G CA 1.409 46.508 45.100 -0.002 0.000 0.755 392 G HN 0.756 nan 8.290 nan 0.000 0.565 393 G N -0.584 108.073 108.800 -0.239 0.000 2.535 393 G HA2 0.043 4.001 3.960 -0.002 0.000 0.218 393 G HA3 0.043 4.001 3.960 -0.002 0.000 0.218 393 G C 1.546 176.279 174.900 -0.279 0.000 1.122 393 G CA 1.653 46.434 45.100 -0.531 0.000 0.769 393 G HN 0.429 nan 8.290 nan 0.000 0.549 394 T N 0.270 114.811 114.554 -0.022 0.000 3.114 394 T HA 0.168 4.517 4.350 -0.002 0.000 0.240 394 T C 2.220 177.030 174.700 0.182 0.000 0.983 394 T CA -0.178 61.992 62.100 0.118 0.000 1.151 394 T CB 0.034 68.969 68.868 0.112 0.000 0.974 394 T HN -0.028 nan 8.240 nan 0.000 0.442 395 L N 1.580 122.875 121.223 0.121 0.000 2.027 395 L HA 0.109 4.448 4.340 -0.002 0.000 0.206 395 L C 2.752 179.752 176.870 0.216 0.000 1.074 395 L CA 1.885 56.795 54.840 0.117 0.000 0.745 395 L CB -1.943 40.145 42.059 0.049 0.000 0.898 395 L HN 0.386 nan 8.230 nan 0.000 0.433 396 G N -1.285 107.702 108.800 0.311 0.000 2.740 396 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.208 396 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.208 396 G C 0.809 175.964 174.900 0.424 0.000 1.148 396 G CA -0.107 45.239 45.100 0.410 0.000 0.795 396 G HN 0.387 nan 8.290 nan 0.000 0.526 397 H N 1.434 120.724 119.070 0.367 0.000 2.895 397 H HA 0.022 4.577 4.556 -0.002 0.000 0.371 397 H C -0.974 174.306 175.328 -0.079 0.000 1.219 397 H CA -0.579 55.557 56.048 0.147 0.000 1.431 397 H CB 1.644 31.516 29.762 0.183 0.000 1.414 397 H HN 0.042 nan 8.280 nan 0.000 0.617 398 P HA -0.031 nan 4.420 nan 0.000 0.219 398 P C 0.198 177.591 177.300 0.154 0.000 1.154 398 P CA 0.892 63.927 63.100 -0.107 0.000 0.826 398 P CB 0.504 32.017 31.700 -0.311 0.000 0.795 399 D N -0.394 120.284 120.400 0.463 0.000 2.340 399 D HA 0.332 4.970 4.640 -0.002 0.000 0.217 399 D C 1.078 177.405 176.300 0.045 0.000 1.081 399 D CA 0.571 54.661 54.000 0.151 0.000 0.842 399 D CB 0.053 40.897 40.800 0.073 0.000 0.934 399 D HN 0.218 nan 8.370 nan 0.000 0.511 400 G N 0.976 109.837 108.800 0.102 0.000 2.663 400 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.686 400 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.686 400 G C -2.149 172.740 174.900 -0.018 0.000 1.246 400 G CA -0.936 44.183 45.100 0.032 0.000 0.795 400 G HN -0.170 nan 8.290 nan 0.000 0.627 401 P HA -0.247 nan 4.420 nan 0.000 0.214 401 P C 2.410 179.668 177.300 -0.069 0.000 1.164 401 P CA 3.445 66.538 63.100 -0.012 0.000 0.942 401 P CB -0.159 31.518 31.700 -0.039 0.000 0.791 402 A N -0.835 121.932 122.820 -0.089 0.000 2.054 402 A HA -0.264 4.055 4.320 -0.002 0.000 0.223 402 A C 2.272 179.763 177.584 -0.156 0.000 1.169 402 A CA 2.627 54.600 52.037 -0.108 0.000 0.655 402 A CB -1.589 17.355 19.000 -0.094 0.000 0.812 402 A HN 0.294 nan 8.150 nan 0.000 0.462 403 A N -0.884 121.783 122.820 -0.255 0.000 1.855 403 A HA 0.269 4.588 4.320 -0.002 0.000 0.213 403 A C 2.463 179.651 177.584 -0.660 0.000 1.195 403 A CA 1.591 53.307 52.037 -0.534 0.000 0.610 403 A CB -1.390 17.134 19.000 -0.793 0.000 0.837 403 A HN 0.788 nan 8.150 nan 0.000 0.444 404 G N -0.188 108.348 108.800 -0.439 0.000 2.440 404 G HA2 -0.048 3.910 3.960 -0.002 0.000 0.218 404 G HA3 -0.048 3.910 3.960 -0.002 0.000 0.218 404 G C 1.723 176.665 174.900 0.069 0.000 1.154 404 G CA 1.663 46.835 45.100 0.119 0.000 0.767 404 G HN 0.775 nan 8.290 nan 0.000 0.552 405 A N 0.708 123.538 122.820 0.016 0.000 1.858 405 A HA -0.014 4.305 4.320 -0.002 0.000 0.216 405 A C 2.400 179.962 177.584 -0.037 0.000 1.190 405 A CA 1.775 53.847 52.037 0.059 0.000 0.617 405 A CB -0.493 18.542 19.000 0.058 0.000 0.827 405 A HN 0.326 nan 8.150 nan 0.000 0.443 406 R N -0.641 119.825 120.500 -0.057 0.000 2.127 406 R HA -0.128 4.211 4.340 -0.002 0.000 0.238 406 R C 2.374 178.657 176.300 -0.028 0.000 1.134 406 R CA 1.186 57.258 56.100 -0.047 0.000 0.975 406 R CB -0.394 29.875 30.300 -0.051 0.000 0.865 406 R HN 0.562 nan 8.270 nan 0.000 0.447 407 A N 0.150 122.967 122.820 -0.005 0.000 1.841 407 A HA -0.120 4.199 4.320 -0.002 0.000 0.214 407 A C 2.257 179.814 177.584 -0.046 0.000 1.195 407 A CA 1.488 53.560 52.037 0.059 0.000 0.611 407 A CB -0.671 18.463 19.000 0.224 0.000 0.835 407 A HN 0.128 nan 8.150 nan 0.000 0.443 408 V N 0.523 120.345 119.914 -0.154 0.000 2.282 408 V HA -0.292 3.826 4.120 -0.002 0.000 0.249 408 V C 2.719 178.591 176.094 -0.371 0.000 1.057 408 V CA 2.226 64.307 62.300 -0.364 0.000 1.032 408 V CB -0.911 30.422 31.823 -0.818 0.000 0.645 408 V HN 0.445 nan 8.190 nan 0.000 0.447 409 R N -0.105 120.198 120.500 -0.329 0.000 2.120 409 R HA -0.129 4.209 4.340 -0.002 0.000 0.234 409 R C 2.263 178.484 176.300 -0.132 0.000 1.123 409 R CA 1.296 57.272 56.100 -0.207 0.000 0.975 409 R CB -0.562 29.669 30.300 -0.114 0.000 0.866 409 R HN 0.678 nan 8.270 nan 0.000 0.446 410 Q N -0.155 119.590 119.800 -0.093 0.000 2.020 410 Q HA -0.013 4.325 4.340 -0.002 0.000 0.198 410 Q C 2.236 178.128 176.000 -0.181 0.000 0.974 410 Q CA 1.466 57.235 55.803 -0.056 0.000 0.829 410 Q CB -0.258 28.487 28.738 0.011 0.000 0.894 410 Q HN 0.300 nan 8.270 nan 0.000 0.433 411 A N 1.504 124.235 122.820 -0.150 0.000 1.869 411 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 411 A C 2.117 179.557 177.584 -0.239 0.000 1.203 411 A CA 1.692 53.620 52.037 -0.181 0.000 0.638 411 A CB -1.049 17.876 19.000 -0.124 0.000 0.831 411 A HN 0.346 nan 8.150 nan 0.000 0.450 412 I N -0.182 120.263 120.570 -0.209 0.000 2.145 412 I HA -0.321 3.848 4.170 -0.002 0.000 0.244 412 I C 1.942 177.939 176.117 -0.199 0.000 1.075 412 I CA 1.864 63.056 61.300 -0.180 0.000 1.332 412 I CB -0.658 37.247 38.000 -0.159 0.000 1.033 412 I HN 0.289 nan 8.210 nan 0.000 0.410 413 D N 0.789 121.052 120.400 -0.229 0.000 2.178 413 D HA -0.133 4.506 4.640 -0.002 0.000 0.201 413 D C 2.178 178.204 176.300 -0.458 0.000 0.980 413 D CA 1.441 55.291 54.000 -0.251 0.000 0.842 413 D CB -0.100 40.601 40.800 -0.165 0.000 0.948 413 D HN 0.401 nan 8.370 nan 0.000 0.472 414 A N 0.608 123.008 122.820 -0.700 0.000 1.855 414 A HA -0.101 4.217 4.320 -0.002 0.000 0.215 414 A C 2.358 179.719 177.584 -0.372 0.000 1.191 414 A CA 0.796 52.330 52.037 -0.839 0.000 0.613 414 A CB -0.700 17.818 19.000 -0.803 0.000 0.829 414 A HN 0.177 nan 8.150 nan 0.000 0.442 415 I N -0.387 120.031 120.570 -0.252 0.000 2.208 415 I HA -0.321 3.848 4.170 -0.002 0.000 0.245 415 I C 2.696 178.745 176.117 -0.114 0.000 1.097 415 I CA 1.297 62.512 61.300 -0.142 0.000 1.363 415 I CB -0.460 37.476 38.000 -0.107 0.000 1.051 415 I HN 0.300 nan 8.210 nan 0.000 0.413 416 M N 0.488 120.014 119.600 -0.123 0.000 2.065 416 M HA -0.277 4.202 4.480 -0.002 0.000 0.259 416 M C 2.834 179.090 176.300 -0.073 0.000 1.071 416 M CA 2.688 57.939 55.300 -0.081 0.000 1.109 416 M CB -1.680 30.876 32.600 -0.074 0.000 1.313 416 M HN 0.449 nan 8.290 nan 0.000 0.408 417 Q N -0.672 119.068 119.800 -0.100 0.000 2.226 417 Q HA 0.129 4.468 4.340 -0.002 0.000 0.204 417 Q C 1.870 177.841 176.000 -0.048 0.000 0.975 417 Q CA 2.750 58.515 55.803 -0.063 0.000 0.866 417 Q CB -1.078 27.623 28.738 -0.062 0.000 0.915 417 Q HN 0.846 nan 8.270 nan 0.000 0.440 418 G N -1.256 107.501 108.800 -0.072 0.000 2.176 418 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.232 418 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.232 418 G C 0.083 174.965 174.900 -0.030 0.000 0.986 418 G CA -0.034 45.041 45.100 -0.042 0.000 0.643 418 G HN 0.651 nan 8.290 nan 0.000 0.522 419 I N 3.450 123.995 120.570 -0.042 0.000 2.471 419 I HA 0.292 4.460 4.170 -0.002 0.000 0.294 419 I C -1.485 174.639 176.117 0.012 0.000 1.123 419 I CA -2.432 58.882 61.300 0.022 0.000 1.336 419 I CB -0.085 37.991 38.000 0.127 0.000 1.430 419 I HN -0.092 nan 8.210 nan 0.000 0.533 420 P HA -0.153 nan 4.420 nan 0.000 0.270 420 P C 1.355 178.702 177.300 0.079 0.000 1.181 420 P CA 0.369 63.497 63.100 0.047 0.000 0.767 420 P CB 0.485 32.218 31.700 0.055 0.000 0.799 421 L N 2.462 123.737 121.223 0.086 0.000 2.081 421 L HA -0.246 4.092 4.340 -0.002 0.000 0.212 421 L C 1.953 178.919 176.870 0.161 0.000 1.080 421 L CA 2.666 57.577 54.840 0.119 0.000 0.754 421 L CB -1.787 40.370 42.059 0.164 0.000 0.893 421 L HN 0.346 nan 8.230 nan 0.000 0.433 422 D N -0.685 119.800 120.400 0.142 0.000 2.110 422 D HA 0.028 4.666 4.640 -0.002 0.000 0.202 422 D C 2.462 178.838 176.300 0.126 0.000 0.975 422 D CA 1.743 55.817 54.000 0.125 0.000 0.839 422 D CB -0.480 40.372 40.800 0.086 0.000 0.996 422 D HN 0.675 nan 8.370 nan 0.000 0.464 423 E N 0.473 120.746 120.200 0.123 0.000 2.114 423 E HA -0.267 4.081 4.350 -0.002 0.000 0.199 423 E C 2.026 178.733 176.600 0.177 0.000 1.008 423 E CA 1.430 57.906 56.400 0.126 0.000 0.810 423 E CB -1.314 28.459 29.700 0.121 0.000 0.739 423 E HN 0.435 nan 8.360 nan 0.000 0.456 424 Y N 0.359 120.703 120.300 0.074 0.000 2.184 424 Y HA 0.184 4.733 4.550 -0.002 0.000 0.290 424 Y C 2.977 179.001 175.900 0.207 0.000 1.129 424 Y CA 1.305 59.473 58.100 0.114 0.000 1.144 424 Y CB -0.605 37.839 38.460 -0.026 0.000 0.995 424 Y HN 0.322 nan 8.280 nan 0.000 0.513 425 A N 0.649 123.624 122.820 0.257 0.000 1.873 425 A HA -0.284 4.034 4.320 -0.002 0.000 0.218 425 A C 2.185 179.841 177.584 0.121 0.000 1.193 425 A CA 2.812 54.962 52.037 0.188 0.000 0.629 425 A CB -1.510 17.581 19.000 0.152 0.000 0.826 425 A HN 0.397 nan 8.150 nan 0.000 0.447 426 K N -0.881 119.573 120.400 0.089 0.000 2.642 426 K HA -0.014 4.305 4.320 -0.002 0.000 0.194 426 K C 1.206 177.806 176.600 -0.001 0.000 1.039 426 K CA 1.945 58.256 56.287 0.040 0.000 0.947 426 K CB -1.276 31.246 32.500 0.037 0.000 0.784 426 K HN 0.557 nan 8.250 nan 0.000 0.491 427 T N -1.013 113.535 114.554 -0.010 0.000 3.488 427 T HA 0.251 4.600 4.350 -0.002 0.000 0.312 427 T C -1.268 173.204 174.700 -0.379 0.000 0.931 427 T CA -0.274 61.729 62.100 -0.162 0.000 0.982 427 T CB -0.124 68.625 68.868 -0.199 0.000 1.198 427 T HN 0.656 nan 8.240 nan 0.000 0.545 428 H N 0.201 119.207 119.070 -0.106 0.000 3.239 428 H HA 0.495 5.049 4.556 -0.002 0.000 0.320 428 H C 0.921 176.245 175.328 -0.006 0.000 1.074 428 H CA -0.013 55.991 56.048 -0.073 0.000 1.553 428 H CB 1.413 31.134 29.762 -0.067 0.000 1.752 428 H HN 0.107 nan 8.280 nan 0.000 0.513 429 K N 2.224 122.654 120.400 0.049 0.000 1.988 429 K HA -0.237 4.081 4.320 -0.002 0.000 0.221 429 K C 1.739 178.406 176.600 0.112 0.000 1.053 429 K CA 2.323 58.642 56.287 0.054 0.000 0.959 429 K CB -0.636 31.876 32.500 0.020 0.000 0.728 429 K HN 0.661 nan 8.250 nan 0.000 0.447 430 E N 0.191 120.468 120.200 0.128 0.000 2.055 430 E HA -0.204 4.145 4.350 -0.002 0.000 0.209 430 E C 2.026 178.779 176.600 0.255 0.000 1.036 430 E CA 1.579 58.095 56.400 0.193 0.000 0.849 430 E CB -0.508 29.251 29.700 0.098 0.000 0.767 430 E HN 0.418 nan 8.360 nan 0.000 0.461 431 L N 0.681 122.023 121.223 0.198 0.000 1.944 431 L HA -0.221 4.117 4.340 -0.002 0.000 0.218 431 L C 2.151 179.106 176.870 0.141 0.000 1.075 431 L CA 2.578 57.521 54.840 0.171 0.000 0.767 431 L CB -1.310 40.853 42.059 0.174 0.000 0.890 431 L HN 0.160 nan 8.230 nan 0.000 0.434 432 A N -0.459 122.441 122.820 0.133 0.000 1.884 432 A HA -0.323 3.995 4.320 -0.002 0.000 0.219 432 A C 2.628 180.236 177.584 0.039 0.000 1.197 432 A CA 3.525 55.614 52.037 0.087 0.000 0.637 432 A CB -1.288 17.756 19.000 0.073 0.000 0.827 432 A HN 0.595 nan 8.150 nan 0.000 0.450 433 R N -0.923 119.603 120.500 0.042 0.000 2.139 433 R HA 0.051 4.389 4.340 -0.002 0.000 0.243 433 R C 2.495 178.690 176.300 -0.174 0.000 1.145 433 R CA 2.496 58.580 56.100 -0.027 0.000 0.976 433 R CB -1.731 28.606 30.300 0.061 0.000 0.866 433 R HN 1.035 nan 8.270 nan 0.000 0.449 434 A N 0.860 123.619 122.820 -0.101 0.000 1.854 434 A HA 0.101 4.420 4.320 -0.002 0.000 0.214 434 A C 2.488 180.012 177.584 -0.099 0.000 1.192 434 A CA 1.253 53.186 52.037 -0.173 0.000 0.611 434 A CB -0.311 18.780 19.000 0.152 0.000 0.832 434 A HN 0.448 nan 8.150 nan 0.000 0.442 435 L N -0.406 120.822 121.223 0.007 0.000 2.051 435 L HA -0.310 4.028 4.340 -0.002 0.000 0.214 435 L C 3.116 179.963 176.870 -0.038 0.000 1.076 435 L CA 2.073 56.930 54.840 0.029 0.000 0.758 435 L CB -1.223 40.888 42.059 0.087 0.000 0.890 435 L HN 0.667 nan 8.230 nan 0.000 0.433 436 E N 1.015 121.155 120.200 -0.100 0.000 2.035 436 E HA -0.364 3.985 4.350 -0.002 0.000 0.204 436 E C 2.154 178.620 176.600 -0.224 0.000 1.025 436 E CA 2.217 58.535 56.400 -0.137 0.000 0.835 436 E CB -0.732 28.873 29.700 -0.157 0.000 0.764 436 E HN 0.558 nan 8.360 nan 0.000 0.457 437 K N -1.523 118.619 120.400 -0.430 0.000 2.026 437 K HA -0.136 4.182 4.320 -0.002 0.000 0.208 437 K C 2.107 178.380 176.600 -0.545 0.000 1.048 437 K CA 1.868 57.774 56.287 -0.634 0.000 0.929 437 K CB -0.201 31.607 32.500 -1.153 0.000 0.713 437 K HN 0.649 nan 8.250 nan 0.000 0.439 438 W N -0.422 120.726 121.300 -0.252 0.000 2.735 438 W HA 0.239 4.898 4.660 -0.003 0.000 0.264 438 W C 1.555 177.897 176.519 -0.296 0.000 1.233 438 W CA 0.666 57.769 57.345 -0.404 0.000 1.408 438 W CB -0.587 28.353 29.460 -0.867 0.000 1.038 438 W HN 0.515 nan 8.180 nan 0.000 0.603 439 G N 1.310 110.129 108.800 0.032 0.000 3.181 439 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.322 439 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.322 439 G C 0.389 175.417 174.900 0.212 0.000 1.246 439 G CA 1.158 46.366 45.100 0.179 0.000 0.989 439 G HN 0.527 nan 8.290 nan 0.000 0.607 440 H N -0.658 118.527 119.070 0.191 0.000 3.233 440 H HA 0.397 4.952 4.556 -0.002 0.000 0.232 440 H C -0.054 175.427 175.328 0.255 0.000 1.322 440 H CA -0.020 56.194 56.048 0.278 0.000 1.043 440 H CB 0.357 30.205 29.762 0.143 0.000 2.572 440 H HN 0.384 nan 8.280 nan 0.000 0.597 441 V N 1.416 121.558 119.914 0.379 0.000 3.083 441 V HA 0.148 4.267 4.120 -0.002 0.000 0.306 441 V C 0.940 177.198 176.094 0.273 0.000 1.077 441 V CA 0.083 62.547 62.300 0.272 0.000 1.073 441 V CB 1.728 33.671 31.823 0.200 0.000 1.081 441 V HN 0.297 nan 8.190 nan 0.000 0.474 442 T N 3.659 118.307 114.554 0.157 0.000 2.893 442 T HA 0.393 4.742 4.350 -0.002 0.000 0.324 442 T C -2.254 172.499 174.700 0.088 0.000 1.082 442 T CA -0.766 61.394 62.100 0.099 0.000 0.983 442 T CB 1.096 70.001 68.868 0.063 0.000 1.005 442 T HN 0.549 nan 8.240 nan 0.000 0.475 443 P HA 0.274 nan 4.420 nan 0.000 0.274 443 P C -0.376 176.958 177.300 0.057 0.000 1.224 443 P CA -0.038 63.106 63.100 0.075 0.000 0.803 443 P CB 0.327 32.061 31.700 0.058 0.000 0.876 444 V N 0.000 119.946 119.914 0.053 0.000 2.409 444 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 444 V CA 0.000 62.326 62.300 0.043 0.000 1.235 444 V CB 0.000 31.848 31.823 0.042 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556