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 1v0f_1_F DATA FIRST_RESID 245 DATA SEQUENCE SAKGDGVTDD TAALTSALND TPVGQKINGN GKTYKVTSLP DISRFINTRF DATA SEQUENCE VYERIPGQPL YYASEEFVQG ELFKITDTPY YNAWPQDKAF VYENVIYAPY DATA SEQUENCE MGSDRHGVSR LHVSWVKSGD DGQTWSTPEW LTDLHPDYPT VNYHCMSMGV DATA SEQUENCE CRNRLFAMIE TRTLAKNALT NCALWDRPMS RSLHLTGGIT KAANQRYATI DATA SEQUENCE HVPDHGLFVG DFVNFSNSAV TGVSGDMTVA TVIDKDNFTV LTPNQQTSDL DATA SEQUENCE NNAGKNWHMG TSFHKSPWRK TDLGLIPSVT EVHSFATIDN NGFAMGYHQG DATA SEQUENCE DVAPREVGLF YFPDAFNSPS NYVRRQIPSE YEPDASEPCI KYYDGVLYLI DATA SEQUENCE TRGTRGDRLG SSLHRSRDIG QTWESLRFPH NVHHTTLPFA KVGDDLIMFG DATA SEQUENCE SERAENEWEA GAPDDRYKAS YPRTFYARLN VNNWNADDIE WVNITDQIYQ DATA SEQUENCE GGIVNSGVGV GSVVVKDNYI YYMFGGEDHF NPWTYGDNSA KDPFKSDGHP DATA SEQUENCE SDLYCYKMKI GPDNRVSRDF RYGAVPNRAV PVFFDTNGVR TVPAPMEFTG DATA SEQUENCE DLGLGHVTIR ASTSSNIRSE VLMEGEYGFI GKSIPTDNPA GQRIIFCGGE DATA SEQUENCE GTSSTTGAQI TLYGANNTDS RRIVYNGDEH LFQSADVKPY NDNVTALGGP DATA SEQUENCE SNRFTTAYLG SNPIVT 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 245 S HA 0.000 nan 4.470 nan 0.000 0.327 245 S C 0.000 174.658 174.600 0.097 0.000 1.055 245 S CA 0.000 58.243 58.200 0.071 0.000 1.107 245 S CB 0.000 63.237 63.200 0.061 0.000 0.593 246 A N 3.160 126.064 122.820 0.140 0.000 2.462 246 A HA 0.565 4.884 4.320 -0.002 0.000 0.243 246 A C 1.179 178.879 177.584 0.193 0.000 1.076 246 A CA -0.442 51.720 52.037 0.209 0.000 0.773 246 A CB 0.240 19.439 19.000 0.332 0.000 1.010 246 A HN 0.804 nan 8.150 nan 0.000 0.493 247 K N 2.018 122.504 120.400 0.142 0.000 2.098 247 K HA 0.055 4.374 4.320 -0.002 0.000 0.203 247 K C 1.256 177.841 176.600 -0.026 0.000 1.051 247 K CA 0.946 57.269 56.287 0.059 0.000 0.957 247 K CB -0.556 31.963 32.500 0.032 0.000 0.738 247 K HN 1.655 nan 8.250 nan 0.000 0.447 248 G N 4.017 112.737 108.800 -0.133 0.000 2.371 248 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.299 248 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.299 248 G C -0.125 174.571 174.900 -0.341 0.000 1.014 248 G CA 0.888 45.609 45.100 -0.631 0.000 1.097 248 G HN 0.492 nan 8.290 nan 0.000 0.512 249 D N -1.817 118.476 120.400 -0.178 0.000 2.433 249 D HA 0.373 5.012 4.640 -0.002 0.000 0.211 249 D C 1.825 178.085 176.300 -0.067 0.000 1.114 249 D CA 0.520 54.461 54.000 -0.098 0.000 0.837 249 D CB -0.270 40.503 40.800 -0.046 0.000 0.984 249 D HN 1.425 nan 8.370 nan 0.000 0.505 250 G N 0.355 109.109 108.800 -0.077 0.000 2.184 250 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.264 250 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.264 250 G C 0.995 175.905 174.900 0.016 0.000 0.975 250 G CA 1.271 46.365 45.100 -0.009 0.000 0.642 250 G HN 0.963 nan 8.290 nan 0.000 0.536 251 V N -4.267 115.650 119.914 0.005 0.000 3.251 251 V HA 0.448 4.567 4.120 -0.002 0.000 0.239 251 V C 1.145 177.249 176.094 0.017 0.000 1.332 251 V CA 1.304 63.611 62.300 0.013 0.000 1.224 251 V CB 0.156 31.985 31.823 0.010 0.000 1.004 251 V HN 0.257 nan 8.190 nan 0.000 0.464 252 T N 3.007 117.572 114.554 0.017 0.000 2.851 252 T HA 0.238 4.587 4.350 -0.002 0.000 0.298 252 T C -0.384 174.343 174.700 0.046 0.000 0.977 252 T CA 0.481 62.597 62.100 0.028 0.000 1.126 252 T CB 0.741 69.625 68.868 0.027 0.000 0.916 252 T HN 0.554 nan 8.240 nan 0.000 0.529 253 D N 2.282 122.709 120.400 0.044 0.000 2.349 253 D HA 0.005 4.644 4.640 -0.002 0.000 0.266 253 D C 0.396 176.738 176.300 0.071 0.000 1.293 253 D CA -0.030 54.002 54.000 0.054 0.000 0.926 253 D CB 0.396 41.219 40.800 0.039 0.000 1.090 253 D HN 0.374 nan 8.370 nan 0.000 0.502 254 D N 2.642 123.103 120.400 0.103 0.000 2.363 254 D HA -0.013 4.626 4.640 -0.002 0.000 0.214 254 D C 1.396 177.753 176.300 0.096 0.000 1.093 254 D CA 0.128 54.207 54.000 0.132 0.000 0.837 254 D CB 0.551 41.498 40.800 0.245 0.000 0.948 254 D HN 0.403 nan 8.370 nan 0.000 0.507 255 T N 1.130 115.719 114.554 0.058 0.000 2.597 255 T HA -0.246 4.103 4.350 -0.002 0.000 0.267 255 T C 2.071 176.784 174.700 0.020 0.000 1.053 255 T CA 1.980 64.091 62.100 0.018 0.000 1.165 255 T CB -0.101 68.766 68.868 -0.001 0.000 0.863 255 T HN 0.252 nan 8.240 nan 0.000 0.427 256 A N 1.274 124.109 122.820 0.026 0.000 1.877 256 A HA 0.144 4.463 4.320 -0.002 0.000 0.216 256 A C 2.666 180.271 177.584 0.035 0.000 1.186 256 A CA 2.033 54.084 52.037 0.023 0.000 0.620 256 A CB -1.202 17.810 19.000 0.021 0.000 0.822 256 A HN 0.542 nan 8.150 nan 0.000 0.443 257 A N -0.716 122.136 122.820 0.053 0.000 1.908 257 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 257 A C 2.018 179.645 177.584 0.071 0.000 1.181 257 A CA 1.774 53.849 52.037 0.064 0.000 0.627 257 A CB -0.526 18.525 19.000 0.085 0.000 0.818 257 A HN 0.392 nan 8.150 nan 0.000 0.445 258 L N -0.477 120.795 121.223 0.083 0.000 2.046 258 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 258 L C 2.705 179.630 176.870 0.092 0.000 1.077 258 L CA 2.303 57.211 54.840 0.113 0.000 0.747 258 L CB -1.633 40.494 42.059 0.113 0.000 0.896 258 L HN 0.371 nan 8.230 nan 0.000 0.432 259 T N -0.586 113.996 114.554 0.046 0.000 2.635 259 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 259 T C 2.076 176.785 174.700 0.015 0.000 1.040 259 T CA 2.040 64.151 62.100 0.020 0.000 1.156 259 T CB -0.191 68.677 68.868 -0.000 0.000 0.863 259 T HN 0.610 nan 8.240 nan 0.000 0.430 260 S N 1.717 117.428 115.700 0.018 0.000 2.382 260 S HA -0.005 4.464 4.470 -0.002 0.000 0.228 260 S C 2.405 177.008 174.600 0.005 0.000 1.027 260 S CA 1.117 59.322 58.200 0.009 0.000 0.991 260 S CB -0.714 62.493 63.200 0.011 0.000 0.823 260 S HN 0.522 nan 8.310 nan 0.000 0.469 261 A N 2.600 125.429 122.820 0.016 0.000 1.873 261 A HA 0.010 4.329 4.320 -0.002 0.000 0.218 261 A C 2.360 179.922 177.584 -0.037 0.000 1.193 261 A CA 1.746 53.782 52.037 -0.002 0.000 0.629 261 A CB -1.133 17.878 19.000 0.018 0.000 0.826 261 A HN 0.540 nan 8.150 nan 0.000 0.447 262 L N -0.392 120.810 121.223 -0.034 0.000 2.013 262 L HA -0.281 4.058 4.340 -0.002 0.000 0.212 262 L C 2.367 179.203 176.870 -0.056 0.000 1.073 262 L CA 1.960 56.758 54.840 -0.071 0.000 0.753 262 L CB -0.749 41.289 42.059 -0.035 0.000 0.890 262 L HN 0.528 nan 8.230 nan 0.000 0.432 263 N N -0.611 118.069 118.700 -0.032 0.000 2.309 263 N HA -0.158 4.581 4.740 -0.002 0.000 0.182 263 N C 0.875 176.367 175.510 -0.030 0.000 1.018 263 N CA 0.836 53.869 53.050 -0.029 0.000 0.876 263 N CB 0.029 38.504 38.487 -0.019 0.000 0.972 263 N HN 0.329 nan 8.380 nan 0.000 0.434 264 D N 0.049 120.431 120.400 -0.029 0.000 2.349 264 D HA -0.004 4.635 4.640 -0.002 0.000 0.215 264 D C 0.571 176.850 176.300 -0.035 0.000 1.016 264 D CA 0.581 54.566 54.000 -0.026 0.000 0.870 264 D CB 0.257 41.047 40.800 -0.017 0.000 0.917 264 D HN 0.285 nan 8.370 nan 0.000 0.524 265 T N -1.660 112.863 114.554 -0.051 0.000 2.885 265 T HA 0.620 4.968 4.350 -0.002 0.000 0.285 265 T C -2.817 171.846 174.700 -0.063 0.000 1.019 265 T CA -2.081 59.983 62.100 -0.060 0.000 1.010 265 T CB 2.263 71.081 68.868 -0.084 0.000 1.022 265 T HN -0.334 nan 8.240 nan 0.000 0.466 266 P HA 0.134 nan 4.420 nan 0.000 0.269 266 P C 1.509 178.770 177.300 -0.064 0.000 1.209 266 P CA -0.616 62.454 63.100 -0.051 0.000 0.776 266 P CB 0.480 32.156 31.700 -0.041 0.000 0.876 267 V N 0.554 120.434 119.914 -0.058 0.000 2.720 267 V HA -0.103 4.016 4.120 -0.002 0.000 0.256 267 V C 1.858 177.914 176.094 -0.064 0.000 1.082 267 V CA 2.085 64.346 62.300 -0.064 0.000 1.101 267 V CB -1.807 29.986 31.823 -0.050 0.000 0.693 267 V HN 0.662 nan 8.190 nan 0.000 0.479 268 G N -0.488 108.281 108.800 -0.052 0.000 2.712 268 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.212 268 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.212 268 G C 0.780 175.650 174.900 -0.051 0.000 1.142 268 G CA 0.195 45.268 45.100 -0.044 0.000 0.789 268 G HN 0.580 nan 8.290 nan 0.000 0.535 269 Q N 1.570 121.330 119.800 -0.066 0.000 2.286 269 Q HA 0.200 4.539 4.340 -0.002 0.000 0.267 269 Q C -0.134 175.807 176.000 -0.099 0.000 1.028 269 Q CA -0.072 55.687 55.803 -0.073 0.000 0.901 269 Q CB 0.515 29.207 28.738 -0.078 0.000 1.183 269 Q HN -0.059 nan 8.270 nan 0.000 0.392 270 K N 5.451 125.808 120.400 -0.072 0.000 2.315 270 K HA 0.183 4.502 4.320 -0.002 0.000 0.291 270 K C -0.359 176.185 176.600 -0.094 0.000 1.074 270 K CA -0.102 56.142 56.287 -0.072 0.000 0.936 270 K CB 0.085 32.572 32.500 -0.021 0.000 1.049 270 K HN 0.686 nan 8.250 nan 0.000 0.471 271 I N 2.941 123.393 120.570 -0.197 0.000 2.436 271 I HA -0.042 4.127 4.170 -0.002 0.000 0.289 271 I C 0.933 177.043 176.117 -0.012 0.000 1.083 271 I CA -0.199 60.992 61.300 -0.183 0.000 1.372 271 I CB 0.134 37.873 38.000 -0.435 0.000 1.408 271 I HN 0.344 nan 8.210 nan 0.000 0.516 272 N N 5.400 124.121 118.700 0.034 0.000 2.408 272 N HA 0.142 4.881 4.740 -0.002 0.000 0.257 272 N C 0.763 176.358 175.510 0.141 0.000 1.064 272 N CA -0.003 53.104 53.050 0.094 0.000 0.952 272 N CB 1.780 40.309 38.487 0.069 0.000 1.093 272 N HN 0.774 nan 8.380 nan 0.000 0.490 273 G N 2.253 111.173 108.800 0.199 0.000 3.141 273 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.218 273 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.218 273 G C 0.367 175.466 174.900 0.332 0.000 1.170 273 G CA -0.326 44.940 45.100 0.276 0.000 0.769 273 G HN 0.759 nan 8.290 nan 0.000 0.546 274 N N -0.391 118.432 118.700 0.206 0.000 2.735 274 N HA -0.193 4.546 4.740 -0.002 0.000 0.248 274 N C 1.521 177.108 175.510 0.128 0.000 1.083 274 N CA 1.583 54.718 53.050 0.142 0.000 0.703 274 N CB -1.440 37.123 38.487 0.126 0.000 1.005 274 N HN 0.980 nan 8.380 nan 0.000 0.550 275 G N -1.484 107.418 108.800 0.170 0.000 2.166 275 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.260 275 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.260 275 G C 0.263 175.328 174.900 0.275 0.000 0.986 275 G CA 1.222 46.413 45.100 0.151 0.000 0.683 275 G HN 0.578 nan 8.290 nan 0.000 0.527 276 K N -0.077 120.454 120.400 0.219 0.000 2.109 276 K HA 0.621 4.940 4.320 -0.002 0.000 0.243 276 K C 0.194 176.734 176.600 -0.100 0.000 1.006 276 K CA -0.150 56.133 56.287 -0.008 0.000 0.917 276 K CB 0.818 33.167 32.500 -0.253 0.000 1.081 276 K HN 0.060 nan 8.250 nan 0.000 0.468 277 T N 1.689 116.079 114.554 -0.273 0.000 2.771 277 T HA 0.347 4.696 4.350 -0.002 0.000 0.281 277 T C -1.186 173.286 174.700 -0.380 0.000 0.982 277 T CA -0.499 61.476 62.100 -0.209 0.000 0.978 277 T CB 0.165 69.019 68.868 -0.024 0.000 0.930 277 T HN 0.256 nan 8.240 nan 0.000 0.447 278 Y N 2.065 122.320 120.300 -0.075 0.000 2.334 278 Y HA 0.395 4.944 4.550 -0.002 0.000 0.336 278 Y C 0.667 176.618 175.900 0.085 0.000 0.960 278 Y CA -1.028 57.079 58.100 0.011 0.000 1.164 278 Y CB 1.131 39.597 38.460 0.010 0.000 1.155 278 Y HN 0.326 nan 8.280 nan 0.000 0.478 279 K N 4.148 124.642 120.400 0.156 0.000 2.322 279 K HA 0.484 4.803 4.320 -0.002 0.000 0.283 279 K C -0.724 175.958 176.600 0.137 0.000 1.042 279 K CA -0.115 56.243 56.287 0.119 0.000 0.958 279 K CB 0.583 33.120 32.500 0.063 0.000 0.984 279 K HN 0.654 nan 8.250 nan 0.000 0.473 280 V N 0.298 120.286 119.914 0.123 0.000 3.130 280 V HA 0.430 4.549 4.120 -0.002 0.000 0.310 280 V C 0.469 176.634 176.094 0.119 0.000 1.158 280 V CA -0.483 61.859 62.300 0.070 0.000 1.029 280 V CB 1.572 33.362 31.823 -0.055 0.000 1.057 280 V HN 0.832 nan 8.190 nan 0.000 0.436 281 T N -1.929 112.668 114.554 0.071 0.000 3.022 281 T HA 0.396 4.745 4.350 -0.002 0.000 0.250 281 T C 0.609 175.388 174.700 0.132 0.000 1.060 281 T CA 0.449 62.624 62.100 0.126 0.000 1.013 281 T CB -0.036 68.866 68.868 0.056 0.000 0.982 281 T HN 0.843 nan 8.240 nan 0.000 0.508 282 S N 0.329 115.969 115.700 -0.100 0.000 2.541 282 S HA 0.552 5.021 4.470 -0.002 0.000 0.271 282 S C -0.923 173.302 174.600 -0.625 0.000 1.133 282 S CA -0.898 57.077 58.200 -0.376 0.000 0.876 282 S CB 1.674 64.735 63.200 -0.231 0.000 1.105 282 S HN 0.312 nan 8.310 nan 0.000 0.470 283 L N 4.075 124.730 121.223 -0.946 0.000 2.462 283 L HA 0.258 4.597 4.340 -0.002 0.000 0.272 283 L C -1.428 175.064 176.870 -0.631 0.000 1.166 283 L CA -1.021 53.273 54.840 -0.910 0.000 0.880 283 L CB 0.095 41.570 42.059 -0.973 0.000 1.142 283 L HN 0.479 nan 8.230 nan 0.000 0.473 284 P HA 0.056 nan 4.420 nan 0.000 0.323 284 P C -0.817 176.314 177.300 -0.282 0.000 1.309 284 P CA -0.530 62.334 63.100 -0.393 0.000 0.739 284 P CB 0.484 31.979 31.700 -0.342 0.000 1.454 285 D N -0.332 120.034 120.400 -0.056 0.000 2.416 285 D HA 0.083 4.722 4.640 -0.002 0.000 0.240 285 D C 1.217 177.624 176.300 0.179 0.000 1.250 285 D CA -0.053 53.956 54.000 0.014 0.000 0.967 285 D CB -0.687 40.124 40.800 0.018 0.000 1.059 285 D HN 0.123 nan 8.370 nan 0.000 0.512 286 I N 1.884 122.492 120.570 0.063 0.000 2.286 286 I HA -0.295 3.873 4.170 -0.002 0.000 0.248 286 I C 2.431 178.738 176.117 0.318 0.000 1.115 286 I CA 1.111 62.544 61.300 0.221 0.000 1.392 286 I CB -0.196 37.863 38.000 0.098 0.000 1.065 286 I HN 0.374 nan 8.210 nan 0.000 0.418 287 S N 0.746 116.543 115.700 0.160 0.000 2.465 287 S HA -0.160 4.309 4.470 -0.002 0.000 0.241 287 S C 1.982 176.636 174.600 0.091 0.000 1.000 287 S CA 0.854 59.118 58.200 0.107 0.000 0.964 287 S CB -0.442 62.781 63.200 0.039 0.000 0.763 287 S HN 0.454 nan 8.310 nan 0.000 0.512 288 R N -0.587 119.965 120.500 0.087 0.000 2.300 288 R HA 0.326 4.665 4.340 -0.002 0.000 0.199 288 R C -0.694 175.456 176.300 -0.250 0.000 0.920 288 R CA 0.033 56.063 56.100 -0.118 0.000 1.046 288 R CB 0.093 30.243 30.300 -0.250 0.000 0.984 288 R HN 0.403 nan 8.270 nan 0.000 0.493 289 F N 0.987 120.974 119.950 0.061 0.000 2.425 289 F HA 0.419 4.945 4.527 -0.001 0.000 0.331 289 F C 0.461 176.300 175.800 0.065 0.000 1.085 289 F CA -1.425 56.613 58.000 0.064 0.000 1.028 289 F CB 1.049 40.114 39.000 0.108 0.000 1.177 289 F HN -0.180 nan 8.300 nan 0.000 0.487 290 I N -0.553 120.153 120.570 0.227 0.000 2.740 290 I HA 0.589 4.758 4.170 -0.002 0.000 0.303 290 I C 0.025 176.266 176.117 0.207 0.000 1.044 290 I CA -1.191 60.218 61.300 0.182 0.000 1.064 290 I CB 1.761 39.825 38.000 0.106 0.000 1.249 290 I HN 0.616 nan 8.210 nan 0.000 0.433 291 N N 1.817 120.648 118.700 0.219 0.000 2.725 291 N HA -0.170 4.569 4.740 -0.002 0.000 0.251 291 N C -1.179 174.560 175.510 0.382 0.000 1.031 291 N CA 1.212 54.412 53.050 0.250 0.000 0.720 291 N CB -0.826 37.741 38.487 0.133 0.000 0.930 291 N HN 0.959 nan 8.380 nan 0.000 0.543 292 T N 0.763 115.539 114.554 0.370 0.000 2.921 292 T HA 0.435 4.784 4.350 -0.002 0.000 0.297 292 T C -0.263 174.198 174.700 -0.397 0.000 1.013 292 T CA -0.680 61.448 62.100 0.046 0.000 0.990 292 T CB 2.036 70.771 68.868 -0.221 0.000 1.023 292 T HN 0.302 nan 8.240 nan 0.000 0.447 293 R N 1.845 121.962 120.500 -0.639 0.000 2.637 293 R HA 0.689 5.028 4.340 -0.002 0.000 0.291 293 R C -1.480 174.436 176.300 -0.639 0.000 0.963 293 R CA -0.677 54.905 56.100 -0.862 0.000 0.901 293 R CB 0.885 30.474 30.300 -1.186 0.000 1.160 293 R HN 0.447 nan 8.270 nan 0.000 0.457 294 F N 3.146 123.075 119.950 -0.035 0.000 2.469 294 F HA 0.359 4.885 4.527 -0.002 0.000 0.332 294 F C -0.091 175.754 175.800 0.076 0.000 1.103 294 F CA -0.863 57.151 58.000 0.023 0.000 0.979 294 F CB 1.888 40.843 39.000 -0.074 0.000 1.137 294 F HN 0.074 nan 8.300 nan 0.000 0.463 295 V N 2.382 122.383 119.914 0.144 0.000 2.472 295 V HA 0.513 4.632 4.120 -0.002 0.000 0.290 295 V C -1.125 175.027 176.094 0.096 0.000 1.037 295 V CA -1.154 61.077 62.300 -0.114 0.000 0.908 295 V CB 1.233 32.859 31.823 -0.329 0.000 0.985 295 V HN 0.782 nan 8.190 nan 0.000 0.454 296 Y N 1.807 122.068 120.300 -0.065 0.000 2.442 296 Y HA 0.490 5.039 4.550 -0.002 0.000 0.330 296 Y C -0.428 175.462 175.900 -0.018 0.000 1.100 296 Y CA -0.621 57.452 58.100 -0.045 0.000 1.034 296 Y CB 2.117 40.498 38.460 -0.131 0.000 1.285 296 Y HN 0.750 nan 8.280 nan 0.000 0.440 297 E N 6.472 126.274 120.200 -0.663 0.000 2.167 297 E HA 0.206 4.555 4.350 -0.002 0.000 0.247 297 E C 0.695 176.734 176.600 -0.934 0.000 0.961 297 E CA -0.411 55.625 56.400 -0.606 0.000 0.797 297 E CB 0.960 30.480 29.700 -0.299 0.000 1.182 297 E HN 0.684 nan 8.360 nan 0.000 0.437 298 R N 2.617 122.455 120.500 -1.103 0.000 2.080 298 R HA -0.089 4.249 4.340 -0.002 0.000 0.236 298 R C 0.516 176.666 176.300 -0.251 0.000 1.137 298 R CA 1.119 56.863 56.100 -0.593 0.000 0.943 298 R CB 0.272 30.496 30.300 -0.128 0.000 0.846 298 R HN 0.332 nan 8.270 nan 0.000 0.431 299 I N 2.784 123.233 120.570 -0.201 0.000 2.312 299 I HA 0.299 4.468 4.170 -0.002 0.000 0.290 299 I C -2.270 173.745 176.117 -0.170 0.000 1.008 299 I CA -3.231 57.986 61.300 -0.140 0.000 1.226 299 I CB 0.904 38.845 38.000 -0.099 0.000 1.371 299 I HN -0.047 nan 8.210 nan 0.000 0.468 300 P HA 0.103 nan 4.420 nan 0.000 0.262 300 P C 0.950 178.180 177.300 -0.117 0.000 1.182 300 P CA 0.856 63.886 63.100 -0.117 0.000 0.761 300 P CB 0.543 32.198 31.700 -0.075 0.000 0.795 301 G N 2.376 111.110 108.800 -0.110 0.000 2.176 301 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.253 301 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.253 301 G C 0.162 174.948 174.900 -0.191 0.000 0.979 301 G CA -0.292 44.752 45.100 -0.093 0.000 0.641 301 G HN 0.593 nan 8.290 nan 0.000 0.530 302 Q N 0.941 120.591 119.800 -0.249 0.000 2.965 302 Q HA 0.255 4.594 4.340 -0.002 0.000 0.288 302 Q C -2.682 173.212 176.000 -0.176 0.000 0.974 302 Q CA -1.667 53.936 55.803 -0.334 0.000 0.849 302 Q CB 2.170 30.678 28.738 -0.383 0.000 1.280 302 Q HN 0.354 nan 8.270 nan 0.000 0.441 303 P HA 0.068 nan 4.420 nan 0.000 0.267 303 P C -0.565 176.671 177.300 -0.107 0.000 1.205 303 P CA 0.367 63.381 63.100 -0.144 0.000 0.765 303 P CB 0.944 32.563 31.700 -0.134 0.000 0.828 304 L N 3.590 124.735 121.223 -0.129 0.000 2.323 304 L HA 0.502 4.841 4.340 -0.002 0.000 0.265 304 L C -0.221 176.551 176.870 -0.163 0.000 1.012 304 L CA -1.146 53.667 54.840 -0.045 0.000 0.820 304 L CB 1.418 43.490 42.059 0.022 0.000 1.334 304 L HN 0.287 nan 8.230 nan 0.000 0.427 305 Y N 0.020 120.286 120.300 -0.056 0.000 2.487 305 Y HA 0.539 5.088 4.550 -0.002 0.000 0.337 305 Y C -0.941 174.782 175.900 -0.296 0.000 1.076 305 Y CA -0.677 57.401 58.100 -0.036 0.000 1.115 305 Y CB 1.430 39.840 38.460 -0.083 0.000 1.235 305 Y HN 0.214 nan 8.280 nan 0.000 0.468 306 Y N 0.493 120.879 120.300 0.144 0.000 2.346 306 Y HA 0.656 5.204 4.550 -0.002 0.000 0.332 306 Y C -0.293 175.604 175.900 -0.006 0.000 0.985 306 Y CA -1.273 56.885 58.100 0.097 0.000 1.112 306 Y CB 1.747 40.307 38.460 0.165 0.000 1.170 306 Y HN 0.694 nan 8.280 nan 0.000 0.447 307 A N 2.508 125.376 122.820 0.081 0.000 2.274 307 A HA 0.597 4.916 4.320 -0.002 0.000 0.309 307 A C 0.273 177.932 177.584 0.125 0.000 1.226 307 A CA -0.484 51.558 52.037 0.008 0.000 0.853 307 A CB 0.189 19.262 19.000 0.122 0.000 1.146 307 A HN 0.756 nan 8.150 nan 0.000 0.518 308 S N 2.514 118.278 115.700 0.107 0.000 2.641 308 S HA 0.273 4.742 4.470 -0.002 0.000 0.261 308 S C 0.136 174.865 174.600 0.215 0.000 1.257 308 S CA -0.558 57.761 58.200 0.198 0.000 0.983 308 S CB 0.282 63.618 63.200 0.227 0.000 0.990 308 S HN 0.682 nan 8.310 nan 0.000 0.572 309 E N 1.211 121.527 120.200 0.192 0.000 2.452 309 E HA 0.017 4.366 4.350 -0.002 0.000 0.261 309 E C 0.444 177.149 176.600 0.176 0.000 0.987 309 E CA 0.649 57.148 56.400 0.165 0.000 0.926 309 E CB 0.122 29.895 29.700 0.121 0.000 0.934 309 E HN 0.802 nan 8.360 nan 0.000 0.452 310 E N 0.630 120.926 120.200 0.161 0.000 3.801 310 E HA -0.304 4.045 4.350 -0.002 0.000 0.319 310 E C 0.713 177.399 176.600 0.144 0.000 0.784 310 E CA 0.646 57.122 56.400 0.127 0.000 1.183 310 E CB -1.676 28.080 29.700 0.093 0.000 1.601 310 E HN 0.556 nan 8.360 nan 0.000 0.441 311 F N 1.648 121.646 119.950 0.081 0.000 2.128 311 F HA -0.028 4.498 4.527 -0.002 0.000 0.295 311 F C 1.367 177.212 175.800 0.076 0.000 1.100 311 F CA 1.405 59.447 58.000 0.070 0.000 1.260 311 F CB 0.450 39.489 39.000 0.065 0.000 1.009 311 F HN 0.004 nan 8.300 nan 0.000 0.476 312 V N 0.301 120.353 119.914 0.231 0.000 2.713 312 V HA 0.368 4.487 4.120 -0.002 0.000 0.307 312 V C -0.443 175.713 176.094 0.105 0.000 1.052 312 V CA -0.794 61.583 62.300 0.128 0.000 0.967 312 V CB 1.547 33.494 31.823 0.206 0.000 1.019 312 V HN 0.176 nan 8.190 nan 0.000 0.459 313 Q N 3.204 123.038 119.800 0.055 0.000 2.472 313 Q HA 0.593 4.932 4.340 -0.002 0.000 0.227 313 Q C 0.125 176.189 176.000 0.107 0.000 1.156 313 Q CA 0.327 56.169 55.803 0.064 0.000 0.924 313 Q CB 0.951 29.705 28.738 0.026 0.000 1.354 313 Q HN 1.117 nan 8.270 nan 0.000 0.525 314 G N 1.767 110.628 108.800 0.102 0.000 2.677 314 G HA2 0.519 4.478 3.960 -0.002 0.000 0.291 314 G HA3 0.519 4.478 3.960 -0.002 0.000 0.291 314 G C -1.634 173.131 174.900 -0.224 0.000 1.435 314 G CA -0.367 44.730 45.100 -0.004 0.000 0.826 314 G HN 0.372 nan 8.290 nan 0.000 0.491 315 E N -0.467 119.347 120.200 -0.644 0.000 2.363 315 E HA 0.383 4.732 4.350 -0.002 0.000 0.281 315 E C -1.762 174.509 176.600 -0.548 0.000 0.953 315 E CA -0.759 55.368 56.400 -0.456 0.000 0.778 315 E CB 2.858 32.394 29.700 -0.273 0.000 1.220 315 E HN 0.402 nan 8.360 nan 0.000 0.431 316 L N 3.666 124.717 121.223 -0.287 0.000 2.325 316 L HA 0.590 4.929 4.340 -0.002 0.000 0.279 316 L C -1.573 175.224 176.870 -0.122 0.000 1.054 316 L CA 0.086 54.932 54.840 0.010 0.000 0.804 316 L CB 0.583 42.761 42.059 0.200 0.000 1.200 316 L HN 0.436 nan 8.230 nan 0.000 0.436 317 F N 3.253 123.227 119.950 0.040 0.000 2.532 317 F HA 0.476 5.002 4.527 -0.002 0.000 0.321 317 F C -0.010 175.755 175.800 -0.059 0.000 1.089 317 F CA -0.825 57.172 58.000 -0.005 0.000 0.926 317 F CB 1.699 40.694 39.000 -0.008 0.000 1.168 317 F HN 0.326 nan 8.300 nan 0.000 0.459 318 K N 3.421 123.830 120.400 0.014 0.000 2.258 318 K HA 0.397 4.716 4.320 -0.002 0.000 0.284 318 K C 0.521 176.862 176.600 -0.432 0.000 1.051 318 K CA -0.195 55.830 56.287 -0.436 0.000 0.923 318 K CB 0.711 32.989 32.500 -0.370 0.000 1.046 318 K HN 0.808 nan 8.250 nan 0.000 0.474 319 I N -0.083 120.067 120.570 -0.701 0.000 4.187 319 I HA 0.149 4.318 4.170 -0.002 0.000 0.326 319 I C 0.208 175.997 176.117 -0.546 0.000 1.302 319 I CA -0.373 60.459 61.300 -0.779 0.000 1.196 319 I CB 0.905 37.958 38.000 -1.579 0.000 1.095 319 I HN 0.411 nan 8.210 nan 0.000 0.411 320 T N -1.989 112.238 114.554 -0.545 0.000 2.916 320 T HA 0.599 4.948 4.350 -0.002 0.000 0.292 320 T C -0.990 173.529 174.700 -0.303 0.000 1.055 320 T CA -0.476 61.407 62.100 -0.362 0.000 1.009 320 T CB 2.516 71.145 68.868 -0.397 0.000 1.118 320 T HN 0.105 nan 8.240 nan 0.000 0.497 321 D N 0.522 120.826 120.400 -0.160 0.000 2.584 321 D HA 0.356 4.995 4.640 -0.002 0.000 0.238 321 D C -1.290 174.997 176.300 -0.022 0.000 1.302 321 D CA -0.019 53.918 54.000 -0.104 0.000 0.884 321 D CB 0.863 41.609 40.800 -0.090 0.000 1.456 321 D HN 0.654 nan 8.370 nan 0.000 0.528 322 T N 1.918 116.476 114.554 0.006 0.000 2.909 322 T HA 0.423 4.772 4.350 -0.002 0.000 0.299 322 T C -2.012 172.727 174.700 0.064 0.000 1.073 322 T CA -1.252 60.907 62.100 0.099 0.000 0.999 322 T CB 2.432 71.428 68.868 0.213 0.000 1.098 322 T HN -0.035 nan 8.240 nan 0.000 0.477 323 P HA 0.040 nan 4.420 nan 0.000 0.233 323 P C -0.018 177.205 177.300 -0.128 0.000 1.167 323 P CA 0.396 63.417 63.100 -0.132 0.000 0.770 323 P CB -0.042 31.509 31.700 -0.250 0.000 0.837 324 Y N -0.904 119.433 120.300 0.062 0.000 2.426 324 Y HA 0.031 4.580 4.550 -0.002 0.000 0.344 324 Y C 1.062 177.086 175.900 0.206 0.000 1.256 324 Y CA -0.382 57.824 58.100 0.177 0.000 1.451 324 Y CB -0.127 38.469 38.460 0.226 0.000 1.342 324 Y HN -0.139 nan 8.280 nan 0.000 0.600 325 Y N 3.165 123.633 120.300 0.279 0.000 2.680 325 Y HA 0.088 4.637 4.550 -0.002 0.000 0.356 325 Y C -0.649 175.335 175.900 0.141 0.000 1.122 325 Y CA -0.635 57.531 58.100 0.111 0.000 1.509 325 Y CB -0.805 37.645 38.460 -0.016 0.000 1.245 325 Y HN 0.468 nan 8.280 nan 0.000 0.513 326 N N 4.683 123.420 118.700 0.062 0.000 2.437 326 N HA 0.699 5.438 4.740 -0.002 0.000 0.259 326 N C -0.844 174.547 175.510 -0.198 0.000 0.983 326 N CA -0.292 52.805 53.050 0.079 0.000 0.937 326 N CB 1.269 39.732 38.487 -0.039 0.000 1.122 326 N HN 0.606 nan 8.380 nan 0.000 0.499 327 A N 1.289 123.999 122.820 -0.183 0.000 2.524 327 A HA 0.563 4.882 4.320 -0.002 0.000 0.303 327 A C -1.329 176.122 177.584 -0.222 0.000 1.195 327 A CA -0.804 50.867 52.037 -0.611 0.000 0.651 327 A CB 0.642 18.802 19.000 -1.399 0.000 1.323 327 A HN 0.698 nan 8.150 nan 0.000 0.479 328 W N -2.368 119.019 121.300 0.145 0.000 6.199 328 W HA -0.113 4.546 4.660 -0.002 0.000 0.416 328 W C -2.267 174.349 176.519 0.163 0.000 1.636 328 W CA 0.206 57.636 57.345 0.142 0.000 1.040 328 W CB -2.256 27.255 29.460 0.085 0.000 2.854 328 W HN 0.537 nan 8.180 nan 0.000 1.467 329 P HA -0.179 nan 4.420 nan 0.000 0.220 329 P C 1.164 178.616 177.300 0.254 0.000 1.148 329 P CA 1.733 64.981 63.100 0.248 0.000 0.803 329 P CB 0.105 31.889 31.700 0.140 0.000 0.782 330 Q N 1.157 121.137 119.800 0.301 0.000 2.308 330 Q HA -0.064 4.275 4.340 -0.002 0.000 0.313 330 Q C -0.540 175.553 176.000 0.155 0.000 1.075 330 Q CA 0.427 56.407 55.803 0.295 0.000 0.995 330 Q CB -0.345 28.701 28.738 0.514 0.000 1.107 330 Q HN -0.029 nan 8.270 nan 0.000 0.380 331 D N 2.741 123.105 120.400 -0.059 0.000 2.404 331 D HA 0.232 4.871 4.640 -0.002 0.000 0.267 331 D C -0.544 175.798 176.300 0.071 0.000 1.194 331 D CA -0.555 53.444 54.000 -0.003 0.000 0.910 331 D CB 0.617 41.316 40.800 -0.168 0.000 1.090 331 D HN 0.642 nan 8.370 nan 0.000 0.511 332 K N 0.933 121.420 120.400 0.144 0.000 2.491 332 K HA 0.370 4.689 4.320 -0.002 0.000 0.211 332 K C 0.609 177.365 176.600 0.260 0.000 1.210 332 K CA -0.419 55.974 56.287 0.178 0.000 1.003 332 K CB 1.243 33.856 32.500 0.189 0.000 1.009 332 K HN 0.312 nan 8.250 nan 0.000 0.577 333 A N 1.865 124.812 122.820 0.213 0.000 2.466 333 A HA 0.440 4.758 4.320 -0.002 0.000 0.238 333 A C -0.122 177.609 177.584 0.245 0.000 1.074 333 A CA 0.230 52.361 52.037 0.157 0.000 0.774 333 A CB -0.290 18.785 19.000 0.125 0.000 1.015 333 A HN 0.298 nan 8.150 nan 0.000 0.498 334 F N -0.695 119.295 119.950 0.068 0.000 2.741 334 F HA 0.597 5.123 4.527 -0.002 0.000 0.311 334 F C -0.870 174.978 175.800 0.080 0.000 1.149 334 F CA -1.169 56.851 58.000 0.034 0.000 0.930 334 F CB 1.153 40.107 39.000 -0.078 0.000 1.312 334 F HN 0.697 nan 8.300 nan 0.000 0.450 335 V N 1.749 121.824 119.914 0.269 0.000 2.513 335 V HA 0.760 4.879 4.120 -0.002 0.000 0.299 335 V C -2.282 174.054 176.094 0.405 0.000 1.035 335 V CA -0.625 61.801 62.300 0.210 0.000 0.889 335 V CB 1.647 33.504 31.823 0.057 0.000 0.988 335 V HN 1.041 nan 8.190 nan 0.000 0.440 336 Y N 3.873 124.315 120.300 0.236 0.000 2.332 336 Y HA 0.447 4.996 4.550 -0.002 0.000 0.325 336 Y C 0.210 176.183 175.900 0.122 0.000 1.054 336 Y CA -0.650 57.560 58.100 0.184 0.000 1.119 336 Y CB 1.441 40.007 38.460 0.177 0.000 1.168 336 Y HN 0.987 nan 8.280 nan 0.000 0.439 337 E N 5.142 125.082 120.200 -0.433 0.000 2.197 337 E HA -0.404 3.945 4.350 -0.002 0.000 0.184 337 E C 0.120 176.627 176.600 -0.155 0.000 1.439 337 E CA 1.212 57.395 56.400 -0.362 0.000 0.688 337 E CB -1.040 28.319 29.700 -0.568 0.000 1.090 337 E HN 0.994 nan 8.360 nan 0.000 0.341 338 N N -2.668 115.968 118.700 -0.108 0.000 2.961 338 N HA -0.212 4.527 4.740 -0.002 0.000 0.223 338 N C -0.321 175.095 175.510 -0.157 0.000 0.866 338 N CA 1.279 54.265 53.050 -0.106 0.000 1.030 338 N CB -0.425 38.003 38.487 -0.098 0.000 1.037 338 N HN 0.194 nan 8.380 nan 0.000 0.608 339 V N 1.641 121.470 119.914 -0.142 0.000 2.481 339 V HA 0.405 4.524 4.120 -0.002 0.000 0.286 339 V C 0.562 176.458 176.094 -0.329 0.000 1.042 339 V CA -0.425 61.690 62.300 -0.310 0.000 0.928 339 V CB 1.472 33.061 31.823 -0.389 0.000 0.986 339 V HN 0.100 nan 8.190 nan 0.000 0.462 340 I N 4.882 125.124 120.570 -0.546 0.000 2.342 340 I HA 0.345 4.514 4.170 -0.002 0.000 0.291 340 I C -0.936 174.815 176.117 -0.610 0.000 1.010 340 I CA -0.279 60.722 61.300 -0.498 0.000 1.308 340 I CB 0.764 38.393 38.000 -0.619 0.000 1.400 340 I HN 0.495 nan 8.210 nan 0.000 0.488 341 Y N 4.567 124.492 120.300 -0.625 0.000 2.335 341 Y HA 0.579 5.128 4.550 -0.002 0.000 0.338 341 Y C 0.313 175.994 175.900 -0.365 0.000 0.977 341 Y CA -0.807 56.845 58.100 -0.746 0.000 1.114 341 Y CB 1.923 39.407 38.460 -1.628 0.000 1.182 341 Y HN 0.568 nan 8.280 nan 0.000 0.463 342 A N 6.230 129.083 122.820 0.056 0.000 2.786 342 A HA 0.569 4.888 4.320 -0.002 0.000 0.346 342 A C -2.909 174.885 177.584 0.349 0.000 1.265 342 A CA -1.754 50.370 52.037 0.144 0.000 0.858 342 A CB -0.211 18.796 19.000 0.012 0.000 1.118 342 A HN 0.372 nan 8.150 nan 0.000 0.482 343 P HA 0.529 nan 4.420 nan 0.000 0.274 343 P C -0.712 176.863 177.300 0.459 0.000 1.237 343 P CA 0.129 63.518 63.100 0.482 0.000 0.793 343 P CB 0.383 32.346 31.700 0.438 0.000 0.977 344 Y N -2.240 118.172 120.300 0.187 0.000 2.895 344 Y HA 0.654 5.203 4.550 -0.002 0.000 0.339 344 Y C -1.610 174.393 175.900 0.171 0.000 1.363 344 Y CA -1.375 56.828 58.100 0.173 0.000 1.085 344 Y CB 0.713 39.252 38.460 0.131 0.000 1.500 344 Y HN 0.071 nan 8.280 nan 0.000 0.442 345 M N 1.711 121.532 119.600 0.368 0.000 2.253 345 M HA 0.579 5.058 4.480 -0.002 0.000 0.314 345 M C -0.407 176.161 176.300 0.447 0.000 1.019 345 M CA -0.732 54.700 55.300 0.219 0.000 0.932 345 M CB 2.290 34.988 32.600 0.163 0.000 1.606 345 M HN 0.913 nan 8.290 nan 0.000 0.430 346 G N 1.727 110.635 108.800 0.179 0.000 2.415 346 G HA2 0.605 4.564 3.960 -0.002 0.000 0.317 346 G HA3 0.605 4.564 3.960 -0.002 0.000 0.317 346 G C -0.341 174.648 174.900 0.148 0.000 1.152 346 G CA -0.287 44.983 45.100 0.283 0.000 0.956 346 G HN 0.774 nan 8.290 nan 0.000 0.458 347 S N 0.760 116.665 115.700 0.342 0.000 3.255 347 S HA 0.621 5.090 4.470 -0.002 0.000 0.305 347 S C 0.248 175.041 174.600 0.321 0.000 1.067 347 S CA 0.084 58.434 58.200 0.250 0.000 0.966 347 S CB 1.783 65.068 63.200 0.142 0.000 1.366 347 S HN 0.420 nan 8.310 nan 0.000 0.717 348 D N -0.584 119.891 120.400 0.124 0.000 2.469 348 D HA 0.263 4.902 4.640 -0.002 0.000 0.213 348 D C 0.509 176.619 176.300 -0.317 0.000 1.135 348 D CA -0.276 53.659 54.000 -0.107 0.000 0.834 348 D CB 0.098 40.949 40.800 0.084 0.000 1.009 348 D HN 0.783 nan 8.370 nan 0.000 0.507 349 R N -1.719 118.644 120.500 -0.229 0.000 2.789 349 R HA 0.226 4.565 4.340 -0.002 0.000 0.279 349 R C -1.510 174.655 176.300 -0.225 0.000 1.010 349 R CA -0.775 55.151 56.100 -0.289 0.000 0.855 349 R CB -0.230 30.010 30.300 -0.101 0.000 1.312 349 R HN -0.184 nan 8.270 nan 0.000 0.479 350 H N -0.132 118.781 119.070 -0.263 0.000 3.330 350 H HA 0.499 5.054 4.556 -0.002 0.000 0.260 350 H C 0.308 175.543 175.328 -0.155 0.000 1.439 350 H CA 1.680 57.670 56.048 -0.097 0.000 1.540 350 H CB 0.227 30.002 29.762 0.021 0.000 1.698 350 H HN 0.853 nan 8.280 nan 0.000 0.516 351 G N -0.299 108.383 108.800 -0.198 0.000 2.324 351 G HA2 0.106 4.065 3.960 -0.002 0.000 0.293 351 G HA3 0.106 4.065 3.960 -0.002 0.000 0.293 351 G C 0.182 174.985 174.900 -0.162 0.000 1.297 351 G CA -0.245 44.758 45.100 -0.163 0.000 0.853 351 G HN 0.484 nan 8.290 nan 0.000 0.535 352 V N -1.962 117.880 119.914 -0.120 0.000 3.647 352 V HA 0.469 4.588 4.120 -0.002 0.000 0.279 352 V C 1.299 177.388 176.094 -0.009 0.000 1.314 352 V CA 1.038 63.291 62.300 -0.078 0.000 1.125 352 V CB 0.046 31.819 31.823 -0.084 0.000 0.907 352 V HN 1.259 nan 8.190 nan 0.000 0.434 353 S N 1.593 117.292 115.700 -0.002 0.000 2.544 353 S HA 0.215 4.684 4.470 -0.002 0.000 0.290 353 S C 1.148 175.835 174.600 0.145 0.000 1.276 353 S CA 0.453 58.705 58.200 0.087 0.000 1.075 353 S CB -0.465 62.759 63.200 0.039 0.000 0.849 353 S HN 0.743 nan 8.310 nan 0.000 0.494 354 R N -0.128 120.526 120.500 0.256 0.000 3.953 354 R HA -0.179 4.160 4.340 -0.002 0.000 0.340 354 R C -0.172 176.070 176.300 -0.097 0.000 1.195 354 R CA 0.649 56.804 56.100 0.092 0.000 0.929 354 R CB -1.786 28.659 30.300 0.242 0.000 1.402 354 R HN 0.548 nan 8.270 nan 0.000 0.540 355 L N 1.845 122.978 121.223 -0.151 0.000 2.349 355 L HA 0.297 4.636 4.340 -0.002 0.000 0.275 355 L C 0.009 176.575 176.870 -0.507 0.000 1.115 355 L CA 0.345 55.058 54.840 -0.211 0.000 0.820 355 L CB 0.611 42.600 42.059 -0.117 0.000 1.135 355 L HN 0.068 nan 8.230 nan 0.000 0.445 356 H N 4.188 123.025 119.070 -0.388 0.000 2.609 356 H HA 0.351 4.906 4.556 -0.002 0.000 0.344 356 H C -0.723 174.404 175.328 -0.335 0.000 1.040 356 H CA -0.768 54.996 56.048 -0.473 0.000 1.216 356 H CB 2.165 31.376 29.762 -0.919 0.000 1.529 356 H HN 0.436 nan 8.280 nan 0.000 0.519 357 V N 3.438 123.244 119.914 -0.179 0.000 2.572 357 V HA 0.107 4.226 4.120 -0.002 0.000 0.291 357 V C 0.392 176.351 176.094 -0.224 0.000 1.039 357 V CA 0.401 62.573 62.300 -0.213 0.000 1.055 357 V CB 0.760 32.435 31.823 -0.246 0.000 0.969 357 V HN 0.757 nan 8.190 nan 0.000 0.482 358 S N 3.323 118.800 115.700 -0.372 0.000 2.651 358 S HA 0.853 5.322 4.470 -0.002 0.000 0.279 358 S C -1.323 173.107 174.600 -0.284 0.000 1.148 358 S CA -0.725 57.222 58.200 -0.420 0.000 0.837 358 S CB 2.223 65.051 63.200 -0.620 0.000 1.138 358 S HN 0.887 nan 8.310 nan 0.000 0.478 359 W N 0.297 121.580 121.300 -0.028 0.000 3.118 359 W HA 0.769 5.428 4.660 -0.002 0.000 0.328 359 W C -1.576 175.117 176.519 0.291 0.000 1.239 359 W CA -1.478 55.989 57.345 0.204 0.000 1.176 359 W CB -0.336 29.238 29.460 0.191 0.000 1.433 359 W HN 0.656 nan 8.180 nan 0.000 0.562 360 V N 0.003 120.274 119.914 0.596 0.000 2.919 360 V HA 0.856 4.975 4.120 -0.002 0.000 0.316 360 V C -0.515 175.684 176.094 0.176 0.000 1.077 360 V CA -1.589 60.923 62.300 0.352 0.000 0.977 360 V CB 1.679 33.657 31.823 0.257 0.000 1.039 360 V HN 0.655 nan 8.190 nan 0.000 0.441 361 K N 1.171 121.575 120.400 0.006 0.000 2.443 361 K HA 0.727 5.046 4.320 -0.002 0.000 0.251 361 K C -1.037 175.220 176.600 -0.571 0.000 0.972 361 K CA -0.597 55.440 56.287 -0.416 0.000 0.833 361 K CB 2.203 34.188 32.500 -0.857 0.000 1.317 361 K HN 0.720 nan 8.250 nan 0.000 0.441 362 S N -0.087 114.958 115.700 -1.091 0.000 2.498 362 S HA 0.428 4.897 4.470 -0.002 0.000 0.317 362 S C 0.396 174.518 174.600 -0.797 0.000 1.090 362 S CA -0.611 56.810 58.200 -1.297 0.000 1.089 362 S CB 0.964 62.878 63.200 -2.142 0.000 0.997 362 S HN 0.794 nan 8.310 nan 0.000 0.470 363 G N 2.208 110.678 108.800 -0.551 0.000 3.141 363 G HA2 0.153 4.111 3.960 -0.002 0.000 0.218 363 G HA3 0.153 4.111 3.960 -0.002 0.000 0.218 363 G C 0.072 174.801 174.900 -0.285 0.000 1.170 363 G CA -0.018 44.863 45.100 -0.365 0.000 0.769 363 G HN 0.786 nan 8.290 nan 0.000 0.546 364 D N -0.958 119.238 120.400 -0.340 0.000 2.865 364 D HA 0.125 4.764 4.640 -0.002 0.000 0.347 364 D C -0.175 175.968 176.300 -0.260 0.000 1.498 364 D CA -0.705 53.173 54.000 -0.204 0.000 0.787 364 D CB -0.412 40.363 40.800 -0.042 0.000 1.190 364 D HN -0.023 nan 8.370 nan 0.000 0.445 365 D N 0.315 120.516 120.400 -0.331 0.000 2.772 365 D HA -0.117 4.522 4.640 -0.002 0.000 0.233 365 D C 1.320 177.446 176.300 -0.290 0.000 1.143 365 D CA 1.653 55.483 54.000 -0.282 0.000 0.700 365 D CB -1.513 39.213 40.800 -0.123 0.000 1.076 365 D HN 0.785 nan 8.370 nan 0.000 0.430 366 G N -0.726 107.745 108.800 -0.548 0.000 2.179 366 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.220 366 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.220 366 G C 0.920 175.425 174.900 -0.659 0.000 0.990 366 G CA 0.521 45.311 45.100 -0.516 0.000 0.646 366 G HN 0.454 nan 8.290 nan 0.000 0.517 367 Q N -0.509 118.973 119.800 -0.530 0.000 2.167 367 Q HA 0.083 4.422 4.340 -0.002 0.000 0.202 367 Q C 0.823 176.799 176.000 -0.040 0.000 0.970 367 Q CA 1.570 57.193 55.803 -0.300 0.000 0.855 367 Q CB 0.190 28.693 28.738 -0.392 0.000 0.911 367 Q HN 0.417 nan 8.270 nan 0.000 0.438 368 T N -0.698 113.750 114.554 -0.177 0.000 2.956 368 T HA 0.437 4.785 4.350 -0.002 0.000 0.312 368 T C -2.052 172.458 174.700 -0.317 0.000 1.151 368 T CA -0.617 61.466 62.100 -0.029 0.000 1.024 368 T CB 0.875 69.808 68.868 0.109 0.000 1.140 368 T HN 0.109 nan 8.240 nan 0.000 0.473 369 W N 1.600 122.816 121.300 -0.140 0.000 2.902 369 W HA 0.648 5.307 4.660 -0.002 0.000 0.346 369 W C 0.397 176.841 176.519 -0.124 0.000 1.139 369 W CA -0.719 56.531 57.345 -0.159 0.000 1.139 369 W CB 1.159 30.512 29.460 -0.177 0.000 1.439 369 W HN 0.690 nan 8.180 nan 0.000 0.558 370 S N -0.547 115.217 115.700 0.107 0.000 2.669 370 S HA 0.523 4.992 4.470 -0.002 0.000 0.270 370 S C -0.045 174.601 174.600 0.075 0.000 1.225 370 S CA -0.659 57.565 58.200 0.040 0.000 0.991 370 S CB 0.814 64.004 63.200 -0.018 0.000 0.987 370 S HN 0.335 nan 8.310 nan 0.000 0.552 371 T N 3.779 118.360 114.554 0.044 0.000 2.902 371 T HA 0.256 4.605 4.350 -0.002 0.000 0.301 371 T C -2.314 172.434 174.700 0.080 0.000 1.012 371 T CA -0.277 61.844 62.100 0.036 0.000 1.151 371 T CB -0.222 68.640 68.868 -0.011 0.000 0.946 371 T HN 0.510 nan 8.240 nan 0.000 0.542 372 P HA 0.073 nan 4.420 nan 0.000 0.264 372 P C -0.205 177.120 177.300 0.042 0.000 1.183 372 P CA 0.145 63.350 63.100 0.175 0.000 0.763 372 P CB 0.473 32.303 31.700 0.216 0.000 0.807 373 E N 2.210 122.480 120.200 0.117 0.000 2.199 373 E HA 0.228 4.577 4.350 -0.002 0.000 0.269 373 E C -0.961 175.635 176.600 -0.006 0.000 0.899 373 E CA -0.727 55.671 56.400 -0.004 0.000 0.772 373 E CB 0.705 30.497 29.700 0.153 0.000 1.155 373 E HN 0.300 nan 8.360 nan 0.000 0.408 374 W N 5.615 126.827 121.300 -0.146 0.000 2.335 374 W HA 0.210 4.869 4.660 -0.002 0.000 0.306 374 W C 0.682 177.137 176.519 -0.107 0.000 1.216 374 W CA -0.558 56.682 57.345 -0.174 0.000 1.237 374 W CB 0.305 29.628 29.460 -0.228 0.000 1.243 374 W HN 0.672 nan 8.180 nan 0.000 0.493 375 L N 2.248 123.507 121.223 0.059 0.000 2.354 375 L HA 0.040 4.379 4.340 -0.002 0.000 0.212 375 L C 1.266 178.233 176.870 0.160 0.000 1.091 375 L CA 0.894 55.772 54.840 0.064 0.000 0.828 375 L CB -0.382 41.597 42.059 -0.133 0.000 0.973 375 L HN 0.306 nan 8.230 nan 0.000 0.461 376 T N -3.857 110.727 114.554 0.050 0.000 2.908 376 T HA 0.413 4.762 4.350 -0.002 0.000 0.290 376 T C -0.572 174.199 174.700 0.119 0.000 1.034 376 T CA -0.994 61.095 62.100 -0.019 0.000 1.010 376 T CB 2.435 71.103 68.868 -0.334 0.000 1.068 376 T HN -0.172 nan 8.240 nan 0.000 0.481 377 D N 1.006 121.487 120.400 0.135 0.000 2.423 377 D HA 0.330 4.969 4.640 -0.002 0.000 0.255 377 D C 0.576 176.880 176.300 0.006 0.000 1.174 377 D CA -0.536 53.534 54.000 0.117 0.000 1.008 377 D CB 0.884 41.767 40.800 0.137 0.000 1.101 377 D HN 0.508 nan 8.370 nan 0.000 0.516 378 L N 1.105 122.207 121.223 -0.202 0.000 2.514 378 L HA -0.023 4.316 4.340 -0.002 0.000 0.280 378 L C 1.264 178.124 176.870 -0.017 0.000 1.223 378 L CA 0.190 54.858 54.840 -0.286 0.000 0.864 378 L CB 0.032 41.741 42.059 -0.583 0.000 1.118 378 L HN 0.319 nan 8.230 nan 0.000 0.494 379 H N 4.995 123.972 119.070 -0.156 0.000 2.897 379 H HA 0.012 4.567 4.556 -0.002 0.000 0.347 379 H C -1.676 173.627 175.328 -0.041 0.000 1.068 379 H CA -1.121 54.784 56.048 -0.238 0.000 1.426 379 H CB 1.485 30.924 29.762 -0.538 0.000 1.410 379 H HN 0.363 nan 8.280 nan 0.000 0.597 380 P HA -0.153 nan 4.420 nan 0.000 0.217 380 P C 0.366 177.767 177.300 0.169 0.000 1.148 380 P CA 1.491 64.612 63.100 0.036 0.000 0.834 380 P CB 0.302 31.967 31.700 -0.059 0.000 0.783 381 D N -3.324 117.292 120.400 0.361 0.000 2.342 381 D HA 0.022 4.661 4.640 -0.002 0.000 0.221 381 D C 0.264 176.605 176.300 0.069 0.000 1.101 381 D CA -0.311 53.788 54.000 0.166 0.000 0.837 381 D CB -0.673 40.183 40.800 0.094 0.000 0.938 381 D HN 0.195 nan 8.370 nan 0.000 0.508 382 Y N 2.809 123.105 120.300 -0.007 0.000 2.904 382 Y HA -0.012 4.537 4.550 -0.002 0.000 0.336 382 Y C -1.312 174.568 175.900 -0.034 0.000 1.263 382 Y CA -0.607 57.459 58.100 -0.055 0.000 1.547 382 Y CB 0.855 39.286 38.460 -0.049 0.000 1.272 382 Y HN -0.037 nan 8.280 nan 0.000 0.596 383 P HA 0.169 nan 4.420 nan 0.000 0.262 383 P C 0.372 177.365 177.300 -0.512 0.000 1.651 383 P CA 0.094 62.653 63.100 -0.901 0.000 1.119 383 P CB 0.542 31.812 31.700 -0.716 0.000 1.552 384 T N -0.628 113.740 114.554 -0.309 0.000 2.770 384 T HA 0.048 4.397 4.350 -0.002 0.000 0.263 384 T C 1.065 175.602 174.700 -0.272 0.000 1.039 384 T CA 1.201 63.159 62.100 -0.237 0.000 1.142 384 T CB -0.137 68.632 68.868 -0.165 0.000 0.868 384 T HN 0.126 nan 8.240 nan 0.000 0.435 385 V N -0.943 118.781 119.914 -0.317 0.000 3.078 385 V HA 0.736 4.855 4.120 -0.002 0.000 0.311 385 V C -1.025 174.856 176.094 -0.355 0.000 1.138 385 V CA -1.234 60.843 62.300 -0.371 0.000 1.007 385 V CB 2.261 33.775 31.823 -0.514 0.000 1.045 385 V HN 0.357 nan 8.190 nan 0.000 0.432 386 N N -0.489 118.016 118.700 -0.324 0.000 2.927 386 N HA 0.480 5.219 4.740 -0.002 0.000 0.248 386 N C -1.734 173.612 175.510 -0.274 0.000 1.443 386 N CA -0.613 52.291 53.050 -0.244 0.000 0.870 386 N CB 2.101 40.601 38.487 0.021 0.000 1.444 386 N HN 0.694 nan 8.380 nan 0.000 0.519 387 Y N 0.688 120.956 120.300 -0.053 0.000 2.296 387 Y HA 0.304 4.853 4.550 -0.002 0.000 0.343 387 Y C 0.645 176.496 175.900 -0.081 0.000 1.292 387 Y CA 0.364 58.394 58.100 -0.116 0.000 1.490 387 Y CB 0.340 38.670 38.460 -0.216 0.000 1.359 387 Y HN 0.355 nan 8.280 nan 0.000 0.599 388 H N -0.106 118.936 119.070 -0.048 0.000 3.094 388 H HA 0.376 4.931 4.556 -0.002 0.000 0.335 388 H C -1.925 173.316 175.328 -0.144 0.000 1.254 388 H CA -0.923 55.047 56.048 -0.130 0.000 1.240 388 H CB 1.576 31.251 29.762 -0.145 0.000 1.936 388 H HN 0.820 nan 8.280 nan 0.000 0.536 389 C N 6.303 125.324 119.300 -0.465 0.000 2.931 389 C HA 0.464 4.923 4.460 -0.002 0.000 0.370 389 C C -0.042 174.819 174.990 -0.216 0.000 1.071 389 C CA -0.403 58.468 59.018 -0.245 0.000 1.266 389 C CB 0.436 28.039 27.740 -0.227 0.000 1.691 389 C HN 0.934 nan 8.230 nan 0.000 0.511 390 M N 3.377 122.953 119.600 -0.040 0.000 2.340 390 M HA 0.239 4.718 4.480 -0.002 0.000 0.345 390 M C 0.256 176.591 176.300 0.058 0.000 1.008 390 M CA 0.293 55.626 55.300 0.056 0.000 0.987 390 M CB 0.743 33.478 32.600 0.226 0.000 1.598 390 M HN 0.647 nan 8.290 nan 0.000 0.569 391 S N 1.651 117.395 115.700 0.073 0.000 2.776 391 S HA 0.745 5.214 4.470 -0.002 0.000 0.284 391 S C -1.103 173.553 174.600 0.093 0.000 1.160 391 S CA -0.504 57.775 58.200 0.131 0.000 1.051 391 S CB 1.179 64.504 63.200 0.208 0.000 1.037 391 S HN 0.393 nan 8.310 nan 0.000 0.485 392 M N 4.745 124.367 119.600 0.037 0.000 2.414 392 M HA 0.672 5.151 4.480 -0.002 0.000 0.287 392 M C -0.782 175.110 176.300 -0.680 0.000 1.181 392 M CA -0.103 55.084 55.300 -0.189 0.000 0.933 392 M CB 1.727 34.325 32.600 -0.004 0.000 1.732 392 M HN 0.857 nan 8.290 nan 0.000 0.486 393 G N 1.710 109.647 108.800 -1.437 0.000 2.554 393 G HA2 0.608 4.567 3.960 -0.002 0.000 0.306 393 G HA3 0.608 4.567 3.960 -0.002 0.000 0.306 393 G C -2.290 171.759 174.900 -1.417 0.000 1.320 393 G CA -0.548 43.471 45.100 -1.801 0.000 0.800 393 G HN 0.613 nan 8.290 nan 0.000 0.481 394 V N -0.429 118.913 119.914 -0.953 0.000 2.495 394 V HA 0.625 4.744 4.120 -0.002 0.000 0.298 394 V C -0.646 175.451 176.094 0.004 0.000 1.031 394 V CA -0.643 61.368 62.300 -0.482 0.000 0.871 394 V CB 1.318 32.817 31.823 -0.540 0.000 0.988 394 V HN 0.977 nan 8.190 nan 0.000 0.432 395 C N 6.247 125.683 119.300 0.227 0.000 2.446 395 C HA 0.678 5.137 4.460 -0.002 0.000 0.329 395 C C 0.603 175.876 174.990 0.472 0.000 1.166 395 C CA -0.813 58.431 59.018 0.376 0.000 1.341 395 C CB 0.194 28.190 27.740 0.425 0.000 1.970 395 C HN 1.045 nan 8.230 nan 0.000 0.452 396 R N 4.606 125.290 120.500 0.307 0.000 3.188 396 R HA -0.215 4.124 4.340 -0.002 0.000 0.247 396 R C 0.487 176.926 176.300 0.231 0.000 0.918 396 R CA 1.560 57.783 56.100 0.205 0.000 0.629 396 R CB -2.049 28.257 30.300 0.011 0.000 1.087 396 R HN 1.090 nan 8.270 nan 0.000 0.462 397 N N -1.664 117.143 118.700 0.178 0.000 2.800 397 N HA -0.246 4.493 4.740 -0.002 0.000 0.250 397 N C -0.783 174.693 175.510 -0.056 0.000 1.078 397 N CA 1.630 54.728 53.050 0.081 0.000 0.804 397 N CB -0.425 38.147 38.487 0.141 0.000 1.135 397 N HN 0.616 nan 8.380 nan 0.000 0.565 398 R N 0.280 120.791 120.500 0.019 0.000 2.670 398 R HA 0.491 4.830 4.340 -0.002 0.000 0.289 398 R C -0.789 175.393 176.300 -0.197 0.000 0.965 398 R CA -1.045 54.975 56.100 -0.133 0.000 0.899 398 R CB 1.668 31.861 30.300 -0.180 0.000 1.173 398 R HN 0.015 nan 8.270 nan 0.000 0.456 399 L N 3.054 124.092 121.223 -0.308 0.000 2.360 399 L HA 0.328 4.667 4.340 -0.002 0.000 0.276 399 L C -1.299 175.404 176.870 -0.277 0.000 1.121 399 L CA 0.639 55.301 54.840 -0.296 0.000 0.845 399 L CB 0.113 42.120 42.059 -0.085 0.000 1.143 399 L HN 0.415 nan 8.230 nan 0.000 0.452 400 F N 4.431 124.204 119.950 -0.294 0.000 2.482 400 F HA 0.759 5.285 4.527 -0.002 0.000 0.331 400 F C 0.232 175.904 175.800 -0.213 0.000 1.115 400 F CA -0.354 57.528 58.000 -0.196 0.000 0.955 400 F CB 1.909 40.701 39.000 -0.347 0.000 1.136 400 F HN 0.620 nan 8.300 nan 0.000 0.452 401 A N 3.609 126.472 122.820 0.072 0.000 2.422 401 A HA 0.724 5.043 4.320 -0.002 0.000 0.302 401 A C -1.293 176.265 177.584 -0.044 0.000 1.041 401 A CA -0.768 51.256 52.037 -0.021 0.000 0.708 401 A CB 1.448 20.395 19.000 -0.088 0.000 1.257 401 A HN 0.714 nan 8.150 nan 0.000 0.414 402 M N 3.858 123.437 119.600 -0.034 0.000 2.201 402 M HA 0.379 4.858 4.480 -0.002 0.000 0.345 402 M C -1.165 175.023 176.300 -0.187 0.000 1.352 402 M CA -0.549 54.717 55.300 -0.057 0.000 1.218 402 M CB -0.396 32.231 32.600 0.046 0.000 1.512 402 M HN 0.458 nan 8.290 nan 0.000 0.447 403 I N 5.138 125.471 120.570 -0.395 0.000 2.312 403 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 403 I C 0.189 176.149 176.117 -0.262 0.000 1.031 403 I CA -0.070 60.874 61.300 -0.592 0.000 1.293 403 I CB 0.203 37.278 38.000 -1.543 0.000 1.403 403 I HN 0.682 nan 8.210 nan 0.000 0.484 404 E N 4.059 124.203 120.200 -0.093 0.000 2.248 404 E HA 0.464 4.813 4.350 -0.002 0.000 0.272 404 E C -0.474 176.156 176.600 0.050 0.000 1.008 404 E CA -0.593 55.809 56.400 0.002 0.000 0.856 404 E CB 1.336 31.059 29.700 0.038 0.000 1.120 404 E HN 0.417 nan 8.360 nan 0.000 0.397 405 T N 2.601 117.153 114.554 -0.004 0.000 2.779 405 T HA 0.464 4.813 4.350 -0.002 0.000 0.280 405 T C -0.342 174.262 174.700 -0.160 0.000 0.987 405 T CA -0.759 61.280 62.100 -0.101 0.000 0.966 405 T CB 0.641 69.443 68.868 -0.110 0.000 0.933 405 T HN 0.282 nan 8.240 nan 0.000 0.442 406 R N 1.113 121.488 120.500 -0.208 0.000 2.795 406 R HA 0.607 4.946 4.340 -0.002 0.000 0.275 406 R C -0.100 176.067 176.300 -0.222 0.000 0.981 406 R CA -1.054 54.916 56.100 -0.216 0.000 0.917 406 R CB 1.462 31.601 30.300 -0.269 0.000 1.202 406 R HN 0.712 nan 8.270 nan 0.000 0.469 407 T N -0.516 113.922 114.554 -0.193 0.000 2.907 407 T HA 0.138 4.487 4.350 -0.002 0.000 0.298 407 T C 1.287 175.882 174.700 -0.175 0.000 1.017 407 T CA -0.619 61.370 62.100 -0.185 0.000 1.118 407 T CB 0.728 69.507 68.868 -0.148 0.000 0.948 407 T HN 0.352 nan 8.240 nan 0.000 0.531 408 L N 2.500 123.609 121.223 -0.190 0.000 2.083 408 L HA 0.057 4.396 4.340 -0.002 0.000 0.209 408 L C 2.934 179.728 176.870 -0.126 0.000 1.083 408 L CA 2.084 56.822 54.840 -0.169 0.000 0.752 408 L CB -1.153 40.771 42.059 -0.225 0.000 0.899 408 L HN 0.985 nan 8.230 nan 0.000 0.433 409 A N -1.021 121.728 122.820 -0.117 0.000 1.933 409 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 409 A C 2.096 179.640 177.584 -0.068 0.000 1.175 409 A CA 1.794 53.781 52.037 -0.083 0.000 0.628 409 A CB -0.126 18.829 19.000 -0.075 0.000 0.814 409 A HN 0.402 nan 8.150 nan 0.000 0.444 410 K N -2.981 117.372 120.400 -0.079 0.000 2.554 410 K HA 0.093 4.412 4.320 -0.002 0.000 0.211 410 K C -0.064 176.487 176.600 -0.081 0.000 1.226 410 K CA 0.205 56.454 56.287 -0.064 0.000 1.025 410 K CB 0.691 33.157 32.500 -0.056 0.000 1.021 410 K HN 0.304 nan 8.250 nan 0.000 0.600 411 N N 1.497 120.130 118.700 -0.113 0.000 2.714 411 N HA -0.173 4.566 4.740 -0.002 0.000 0.250 411 N C -0.659 174.755 175.510 -0.160 0.000 1.117 411 N CA 0.851 53.807 53.050 -0.156 0.000 0.719 411 N CB -1.008 37.385 38.487 -0.156 0.000 1.081 411 N HN 0.406 nan 8.380 nan 0.000 0.557 412 A N 0.150 122.892 122.820 -0.129 0.000 2.440 412 A HA 0.427 4.746 4.320 -0.002 0.000 0.251 412 A C 0.558 178.063 177.584 -0.132 0.000 1.089 412 A CA -0.370 51.601 52.037 -0.111 0.000 0.779 412 A CB 0.418 19.368 19.000 -0.084 0.000 1.022 412 A HN 0.419 nan 8.150 nan 0.000 0.492 413 L N 2.592 123.744 121.223 -0.118 0.000 2.416 413 L HA 0.386 4.725 4.340 -0.002 0.000 0.272 413 L C 0.987 177.803 176.870 -0.090 0.000 1.161 413 L CA 1.174 55.944 54.840 -0.115 0.000 0.845 413 L CB 0.934 42.937 42.059 -0.094 0.000 1.119 413 L HN 0.743 nan 8.230 nan 0.000 0.464 414 T N 3.740 118.239 114.554 -0.093 0.000 2.987 414 T HA 0.238 4.587 4.350 -0.002 0.000 0.248 414 T C 0.123 174.794 174.700 -0.047 0.000 0.997 414 T CA 0.053 62.106 62.100 -0.079 0.000 1.013 414 T CB -0.055 68.744 68.868 -0.116 0.000 1.077 414 T HN 0.696 nan 8.240 nan 0.000 0.483 415 N N -0.097 118.581 118.700 -0.036 0.000 2.446 415 N HA 0.292 5.031 4.740 -0.002 0.000 0.272 415 N C -1.914 173.599 175.510 0.006 0.000 1.127 415 N CA -0.385 52.666 53.050 0.002 0.000 0.896 415 N CB 1.792 40.303 38.487 0.040 0.000 1.658 415 N HN 0.108 nan 8.380 nan 0.000 0.483 416 C N 2.011 121.316 119.300 0.009 0.000 2.379 416 C HA 0.913 5.372 4.460 -0.002 0.000 0.323 416 C C 0.180 175.194 174.990 0.041 0.000 1.262 416 C CA -0.346 58.673 59.018 0.001 0.000 1.581 416 C CB 0.150 27.864 27.740 -0.044 0.000 2.221 416 C HN 0.705 nan 8.230 nan 0.000 0.497 417 A N 2.607 125.453 122.820 0.043 0.000 2.414 417 A HA 0.773 5.092 4.320 -0.002 0.000 0.306 417 A C -1.260 176.392 177.584 0.114 0.000 1.054 417 A CA -0.457 51.659 52.037 0.131 0.000 0.724 417 A CB 0.926 20.097 19.000 0.285 0.000 1.267 417 A HN 0.817 nan 8.150 nan 0.000 0.418 418 L N 2.551 123.884 121.223 0.183 0.000 2.261 418 L HA 0.618 4.957 4.340 -0.002 0.000 0.289 418 L C -1.403 175.667 176.870 0.334 0.000 1.059 418 L CA -0.213 54.738 54.840 0.185 0.000 0.816 418 L CB -0.146 42.001 42.059 0.147 0.000 1.191 418 L HN 0.633 nan 8.230 nan 0.000 0.431 419 W N 3.879 125.127 121.300 -0.087 0.000 2.469 419 W HA 0.525 5.184 4.660 -0.002 0.000 0.320 419 W C -0.353 176.169 176.519 0.006 0.000 1.086 419 W CA -1.087 56.192 57.345 -0.111 0.000 1.211 419 W CB 1.271 30.435 29.460 -0.494 0.000 1.298 419 W HN 0.673 nan 8.180 nan 0.000 0.525 420 D N 0.551 121.100 120.400 0.247 0.000 2.596 420 D HA 0.766 5.405 4.640 -0.002 0.000 0.234 420 D C -1.157 175.078 176.300 -0.108 0.000 1.181 420 D CA -1.056 52.865 54.000 -0.132 0.000 0.856 420 D CB 2.064 42.272 40.800 -0.988 0.000 1.498 420 D HN 0.312 nan 8.370 nan 0.000 0.446 421 R N 0.159 120.445 120.500 -0.357 0.000 2.594 421 R HA 0.419 4.758 4.340 -0.002 0.000 0.265 421 R C -2.923 173.154 176.300 -0.372 0.000 1.070 421 R CA -1.937 53.852 56.100 -0.518 0.000 0.909 421 R CB 2.257 31.882 30.300 -1.124 0.000 1.243 421 R HN 0.412 nan 8.270 nan 0.000 0.455 422 P HA 0.112 nan 4.420 nan 0.000 0.275 422 P C -0.613 176.637 177.300 -0.083 0.000 1.228 422 P CA -0.244 62.727 63.100 -0.214 0.000 0.786 422 P CB 0.694 32.276 31.700 -0.197 0.000 0.927 423 M N 1.049 120.576 119.600 -0.122 0.000 2.250 423 M HA 0.162 4.641 4.480 -0.002 0.000 0.344 423 M C 0.644 176.957 176.300 0.022 0.000 1.150 423 M CA 0.002 55.226 55.300 -0.128 0.000 1.147 423 M CB -0.008 32.262 32.600 -0.550 0.000 1.498 423 M HN 0.254 nan 8.290 nan 0.000 0.461 424 S N 3.711 119.448 115.700 0.062 0.000 2.510 424 S HA 0.441 4.910 4.470 -0.002 0.000 0.279 424 S C 0.012 174.699 174.600 0.146 0.000 1.284 424 S CA -0.425 57.830 58.200 0.092 0.000 1.059 424 S CB 0.338 63.583 63.200 0.075 0.000 0.901 424 S HN 0.503 nan 8.310 nan 0.000 0.491 425 R N 1.378 121.941 120.500 0.104 0.000 2.739 425 R HA 0.582 4.921 4.340 -0.002 0.000 0.271 425 R C -1.332 174.967 176.300 -0.001 0.000 1.010 425 R CA -0.777 55.364 56.100 0.068 0.000 0.897 425 R CB 1.492 31.836 30.300 0.073 0.000 1.236 425 R HN 0.435 nan 8.270 nan 0.000 0.466 426 S N 1.530 117.191 115.700 -0.064 0.000 2.437 426 S HA 0.518 4.986 4.470 -0.002 0.000 0.305 426 S C -0.689 173.683 174.600 -0.380 0.000 1.109 426 S CA -0.761 57.333 58.200 -0.177 0.000 1.099 426 S CB 0.671 63.791 63.200 -0.134 0.000 1.004 426 S HN 0.275 nan 8.310 nan 0.000 0.475 427 L N 4.326 125.297 121.223 -0.420 0.000 2.322 427 L HA 0.514 4.853 4.340 -0.002 0.000 0.281 427 L C -0.480 176.013 176.870 -0.629 0.000 1.014 427 L CA -0.772 53.785 54.840 -0.471 0.000 0.815 427 L CB 1.105 43.001 42.059 -0.272 0.000 1.247 427 L HN 0.590 nan 8.230 nan 0.000 0.421 428 H N 5.250 124.241 119.070 -0.133 0.000 2.638 428 H HA 0.546 5.101 4.556 -0.002 0.000 0.303 428 H C -0.721 174.408 175.328 -0.331 0.000 1.034 428 H CA -0.353 55.607 56.048 -0.145 0.000 1.225 428 H CB 1.291 31.070 29.762 0.029 0.000 1.394 428 H HN 0.381 nan 8.280 nan 0.000 0.477 429 L N 1.630 122.492 121.223 -0.601 0.000 2.323 429 L HA 0.470 4.809 4.340 -0.002 0.000 0.265 429 L C 0.183 176.758 176.870 -0.491 0.000 1.012 429 L CA -0.718 53.727 54.840 -0.659 0.000 0.820 429 L CB 2.364 43.747 42.059 -1.126 0.000 1.334 429 L HN 0.376 nan 8.230 nan 0.000 0.427 430 T N 1.342 115.831 114.554 -0.109 0.000 2.864 430 T HA 0.601 4.950 4.350 -0.002 0.000 0.310 430 T C 0.183 175.040 174.700 0.260 0.000 1.040 430 T CA 0.105 62.261 62.100 0.095 0.000 0.977 430 T CB 1.267 70.165 68.868 0.049 0.000 0.976 430 T HN 1.033 nan 8.240 nan 0.000 0.459 431 G N 2.141 111.207 108.800 0.444 0.000 2.698 431 G HA2 0.234 4.193 3.960 -0.002 0.000 0.233 431 G HA3 0.234 4.193 3.960 -0.002 0.000 0.233 431 G C 0.665 175.815 174.900 0.416 0.000 1.352 431 G CA 0.176 45.471 45.100 0.326 0.000 0.879 431 G HN 1.917 nan 8.290 nan 0.000 0.567 432 G N -1.986 106.928 108.800 0.189 0.000 2.130 432 G HA2 0.014 3.973 3.960 -0.002 0.000 0.216 432 G HA3 0.014 3.973 3.960 -0.002 0.000 0.216 432 G C 0.131 175.071 174.900 0.066 0.000 0.999 432 G CA 0.688 45.902 45.100 0.191 0.000 0.686 432 G HN 1.571 nan 8.290 nan 0.000 0.515 433 I N 1.655 122.164 120.570 -0.101 0.000 2.466 433 I HA 0.537 4.706 4.170 -0.002 0.000 0.289 433 I C 0.252 176.258 176.117 -0.185 0.000 1.026 433 I CA -0.486 60.666 61.300 -0.246 0.000 1.078 433 I CB 2.244 39.928 38.000 -0.527 0.000 1.249 433 I HN 0.223 nan 8.210 nan 0.000 0.429 434 T N 2.190 116.651 114.554 -0.155 0.000 2.907 434 T HA 0.592 4.941 4.350 -0.002 0.000 0.292 434 T C -0.701 173.927 174.700 -0.121 0.000 1.043 434 T CA -1.000 61.031 62.100 -0.116 0.000 1.003 434 T CB 2.570 71.392 68.868 -0.076 0.000 1.084 434 T HN 0.579 nan 8.240 nan 0.000 0.483 435 K N 1.121 121.463 120.400 -0.097 0.000 2.716 435 K HA 0.609 4.928 4.320 -0.002 0.000 0.249 435 K C -0.517 176.049 176.600 -0.056 0.000 1.004 435 K CA -0.629 55.608 56.287 -0.083 0.000 0.968 435 K CB 1.112 33.546 32.500 -0.110 0.000 1.214 435 K HN 0.958 nan 8.250 nan 0.000 0.476 436 A N 2.710 125.509 122.820 -0.034 0.000 2.445 436 A HA 0.550 4.869 4.320 -0.002 0.000 0.242 436 A C 0.335 177.907 177.584 -0.020 0.000 1.075 436 A CA 0.105 52.128 52.037 -0.023 0.000 0.777 436 A CB 0.343 19.337 19.000 -0.011 0.000 1.013 436 A HN 0.876 nan 8.150 nan 0.000 0.493 437 A N 2.292 125.100 122.820 -0.021 0.000 2.555 437 A HA 0.353 4.672 4.320 -0.002 0.000 0.233 437 A C 0.906 178.483 177.584 -0.012 0.000 1.060 437 A CA 0.470 52.496 52.037 -0.020 0.000 0.759 437 A CB -0.340 18.649 19.000 -0.018 0.000 0.995 437 A HN 1.448 nan 8.150 nan 0.000 0.506 438 N N -1.239 117.452 118.700 -0.015 0.000 2.741 438 N HA -0.194 4.545 4.740 -0.002 0.000 0.250 438 N C -0.246 175.264 175.510 0.001 0.000 1.115 438 N CA 1.852 54.897 53.050 -0.009 0.000 0.724 438 N CB -1.629 36.854 38.487 -0.005 0.000 1.090 438 N HN 1.068 nan 8.380 nan 0.000 0.558 439 Q N -2.347 117.454 119.800 0.001 0.000 2.630 439 Q HA 0.567 4.906 4.340 -0.002 0.000 0.295 439 Q C -0.100 175.893 176.000 -0.010 0.000 0.944 439 Q CA -0.838 54.979 55.803 0.023 0.000 0.766 439 Q CB 0.819 29.601 28.738 0.073 0.000 1.471 439 Q HN -0.020 nan 8.270 nan 0.000 0.416 440 R N -0.317 120.155 120.500 -0.048 0.000 2.397 440 R HA 0.257 4.596 4.340 -0.002 0.000 0.241 440 R C -0.420 175.732 176.300 -0.247 0.000 0.914 440 R CA 0.043 56.032 56.100 -0.185 0.000 1.071 440 R CB 0.474 30.606 30.300 -0.280 0.000 1.116 440 R HN 0.539 nan 8.270 nan 0.000 0.524 441 Y N 0.752 121.017 120.300 -0.058 0.000 2.308 441 Y HA 0.392 4.941 4.550 -0.002 0.000 0.329 441 Y C 0.410 176.251 175.900 -0.098 0.000 1.111 441 Y CA -0.747 57.313 58.100 -0.066 0.000 1.179 441 Y CB 1.417 39.852 38.460 -0.041 0.000 1.201 441 Y HN -0.051 nan 8.280 nan 0.000 0.483 442 A N 2.272 125.093 122.820 0.002 0.000 2.291 442 A HA 0.483 4.802 4.320 -0.002 0.000 0.311 442 A C -0.072 177.435 177.584 -0.128 0.000 1.224 442 A CA -0.714 51.259 52.037 -0.107 0.000 0.821 442 A CB 0.376 19.244 19.000 -0.221 0.000 1.172 442 A HN 0.688 nan 8.150 nan 0.000 0.494 443 T N 2.373 116.853 114.554 -0.124 0.000 2.869 443 T HA 0.532 4.881 4.350 -0.002 0.000 0.295 443 T C -0.180 174.362 174.700 -0.265 0.000 0.987 443 T CA -0.334 61.668 62.100 -0.164 0.000 1.109 443 T CB -0.088 68.725 68.868 -0.091 0.000 0.932 443 T HN 0.364 nan 8.240 nan 0.000 0.518 444 I N 5.314 125.604 120.570 -0.467 0.000 2.382 444 I HA 0.237 4.406 4.170 -0.002 0.000 0.286 444 I C 0.368 176.247 176.117 -0.396 0.000 1.002 444 I CA -0.842 60.132 61.300 -0.544 0.000 1.135 444 I CB 0.992 38.422 38.000 -0.950 0.000 1.288 444 I HN 0.833 nan 8.210 nan 0.000 0.448 445 H N 7.081 126.073 119.070 -0.130 0.000 2.846 445 H HA 0.474 5.029 4.556 -0.002 0.000 0.278 445 H C -1.575 173.843 175.328 0.150 0.000 1.117 445 H CA -0.178 55.881 56.048 0.019 0.000 1.406 445 H CB 0.943 30.736 29.762 0.052 0.000 1.445 445 H HN 0.326 nan 8.280 nan 0.000 0.469 446 V N 8.394 128.186 119.914 -0.203 0.000 2.445 446 V HA 0.193 4.312 4.120 -0.002 0.000 0.283 446 V C -2.366 173.706 176.094 -0.037 0.000 1.014 446 V CA -1.680 60.612 62.300 -0.013 0.000 0.852 446 V CB 1.483 33.491 31.823 0.308 0.000 1.021 446 V HN 0.736 nan 8.190 nan 0.000 0.435 447 P HA 0.140 nan 4.420 nan 0.000 0.264 447 P C 0.102 177.385 177.300 -0.028 0.000 1.193 447 P CA 0.557 63.597 63.100 -0.100 0.000 0.763 447 P CB 0.237 31.919 31.700 -0.031 0.000 0.810 448 D N 1.003 121.350 120.400 -0.087 0.000 2.751 448 D HA -0.214 4.425 4.640 -0.002 0.000 0.233 448 D C 1.285 177.491 176.300 -0.157 0.000 1.149 448 D CA 0.835 54.734 54.000 -0.169 0.000 0.682 448 D CB -1.329 39.420 40.800 -0.086 0.000 1.068 448 D HN 0.718 nan 8.370 nan 0.000 0.429 449 H N -0.614 118.465 119.070 0.016 0.000 2.390 449 H HA -0.091 4.464 4.556 -0.002 0.000 0.298 449 H C 1.817 177.129 175.328 -0.027 0.000 1.106 449 H CA 1.691 57.756 56.048 0.028 0.000 1.297 449 H CB -0.471 29.353 29.762 0.103 0.000 1.375 449 H HN 0.406 nan 8.280 nan 0.000 0.509 450 G N 1.395 109.986 108.800 -0.349 0.000 2.225 450 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.267 450 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.267 450 G C 0.083 174.905 174.900 -0.129 0.000 1.024 450 G CA 0.590 45.642 45.100 -0.079 0.000 0.784 450 G HN 0.435 nan 8.290 nan 0.000 0.507 451 L N -1.090 120.219 121.223 0.142 0.000 2.375 451 L HA 0.827 5.165 4.340 -0.002 0.000 0.268 451 L C 0.372 177.163 176.870 -0.132 0.000 1.058 451 L CA -1.152 53.594 54.840 -0.157 0.000 0.803 451 L CB 0.859 42.748 42.059 -0.284 0.000 1.212 451 L HN -0.042 nan 8.230 nan 0.000 0.451 452 F N -0.521 119.451 119.950 0.036 0.000 2.575 452 F HA 0.437 4.963 4.527 -0.002 0.000 0.330 452 F C 0.216 176.011 175.800 -0.008 0.000 1.056 452 F CA -1.300 56.725 58.000 0.042 0.000 0.964 452 F CB 1.212 40.224 39.000 0.020 0.000 1.258 452 F HN -0.057 nan 8.300 nan 0.000 0.484 453 V N 1.754 121.814 119.914 0.243 0.000 2.644 453 V HA 0.279 4.398 4.120 -0.002 0.000 0.305 453 V C 1.004 177.157 176.094 0.098 0.000 1.053 453 V CA 1.668 64.043 62.300 0.126 0.000 1.186 453 V CB -0.123 31.756 31.823 0.092 0.000 0.895 453 V HN 1.093 nan 8.190 nan 0.000 0.490 454 G N 3.465 112.302 108.800 0.063 0.000 2.217 454 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.246 454 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.246 454 G C -0.020 174.897 174.900 0.029 0.000 0.990 454 G CA 0.087 45.214 45.100 0.045 0.000 0.627 454 G HN 0.679 nan 8.290 nan 0.000 0.522 455 D N -0.220 120.185 120.400 0.009 0.000 2.357 455 D HA 0.463 5.102 4.640 -0.002 0.000 0.242 455 D C 0.361 176.657 176.300 -0.006 0.000 1.153 455 D CA -0.373 53.614 54.000 -0.021 0.000 0.918 455 D CB 0.509 41.256 40.800 -0.089 0.000 1.181 455 D HN 0.108 nan 8.370 nan 0.000 0.435 456 F N 1.539 121.429 119.950 -0.099 0.000 2.495 456 F HA 0.284 4.810 4.527 -0.002 0.000 0.365 456 F C -0.205 175.543 175.800 -0.086 0.000 1.090 456 F CA -0.242 57.719 58.000 -0.066 0.000 1.235 456 F CB 0.451 39.416 39.000 -0.058 0.000 1.119 456 F HN 0.010 nan 8.300 nan 0.000 0.562 457 V N 4.693 124.108 119.914 -0.832 0.000 2.686 457 V HA 0.431 4.550 4.120 -0.002 0.000 0.306 457 V C -0.995 174.556 176.094 -0.906 0.000 1.065 457 V CA -1.093 60.799 62.300 -0.681 0.000 0.894 457 V CB 1.417 33.055 31.823 -0.307 0.000 1.004 457 V HN 0.856 nan 8.190 nan 0.000 0.424 458 N N 2.731 121.041 118.700 -0.649 0.000 2.314 458 N HA 0.642 5.381 4.740 -0.002 0.000 0.304 458 N C -1.958 173.341 175.510 -0.352 0.000 1.073 458 N CA -0.355 52.516 53.050 -0.299 0.000 0.822 458 N CB 2.242 40.800 38.487 0.118 0.000 1.280 458 N HN 0.601 nan 8.380 nan 0.000 0.489 459 F N 0.375 120.385 119.950 0.100 0.000 2.532 459 F HA 0.437 4.963 4.527 -0.002 0.000 0.321 459 F C 0.324 176.235 175.800 0.185 0.000 1.089 459 F CA -0.567 57.540 58.000 0.177 0.000 0.926 459 F CB 2.289 41.349 39.000 0.098 0.000 1.168 459 F HN 0.229 nan 8.300 nan 0.000 0.459 460 S N 1.777 117.738 115.700 0.435 0.000 2.541 460 S HA 0.334 4.803 4.470 -0.002 0.000 0.280 460 S C -0.313 174.514 174.600 0.378 0.000 1.112 460 S CA -0.972 57.442 58.200 0.357 0.000 0.925 460 S CB 1.323 64.737 63.200 0.357 0.000 1.067 460 S HN 0.784 nan 8.310 nan 0.000 0.479 461 N N 0.880 119.738 118.700 0.264 0.000 2.708 461 N HA -0.214 4.525 4.740 -0.002 0.000 0.251 461 N C 1.290 176.918 175.510 0.196 0.000 1.123 461 N CA 1.030 54.210 53.050 0.216 0.000 0.739 461 N CB -1.508 37.122 38.487 0.239 0.000 1.113 461 N HN 0.760 nan 8.380 nan 0.000 0.561 462 S N 0.297 116.083 115.700 0.143 0.000 2.374 462 S HA -0.025 4.444 4.470 -0.002 0.000 0.227 462 S C 1.472 176.000 174.600 -0.120 0.000 1.037 462 S CA 2.243 60.408 58.200 -0.058 0.000 1.024 462 S CB -0.251 62.840 63.200 -0.181 0.000 0.861 462 S HN 1.455 nan 8.310 nan 0.000 0.456 463 A N -0.967 121.821 122.820 -0.054 0.000 2.860 463 A HA -0.073 4.246 4.320 -0.002 0.000 0.267 463 A C 0.254 177.773 177.584 -0.108 0.000 1.421 463 A CA 0.775 52.777 52.037 -0.059 0.000 0.831 463 A CB -2.397 16.585 19.000 -0.030 0.000 1.041 463 A HN 1.168 nan 8.150 nan 0.000 0.623 464 V N 1.265 121.086 119.914 -0.154 0.000 2.419 464 V HA 0.406 4.525 4.120 -0.002 0.000 0.287 464 V C 0.613 176.610 176.094 -0.162 0.000 1.017 464 V CA -0.070 62.126 62.300 -0.174 0.000 0.844 464 V CB 1.412 33.086 31.823 -0.248 0.000 1.011 464 V HN 0.589 nan 8.190 nan 0.000 0.429 465 T N 3.228 117.711 114.554 -0.119 0.000 2.849 465 T HA 0.347 4.696 4.350 -0.002 0.000 0.289 465 T C 1.412 176.037 174.700 -0.126 0.000 1.010 465 T CA 1.096 63.136 62.100 -0.100 0.000 1.161 465 T CB 0.369 69.191 68.868 -0.077 0.000 0.989 465 T HN 1.571 nan 8.240 nan 0.000 0.523 466 G N 1.996 110.725 108.800 -0.118 0.000 2.279 466 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.223 466 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.223 466 G C 0.221 175.013 174.900 -0.179 0.000 1.015 466 G CA -0.246 44.776 45.100 -0.131 0.000 0.621 466 G HN 0.849 nan 8.290 nan 0.000 0.506 467 V N 1.880 121.643 119.914 -0.252 0.000 2.313 467 V HA 0.676 4.795 4.120 -0.002 0.000 0.252 467 V C 0.407 176.345 176.094 -0.260 0.000 1.112 467 V CA 0.730 62.769 62.300 -0.435 0.000 0.984 467 V CB 0.634 32.076 31.823 -0.634 0.000 1.157 467 V HN 0.601 nan 8.190 nan 0.000 0.493 468 S N 2.664 118.310 115.700 -0.090 0.000 2.560 468 S HA 0.658 5.127 4.470 -0.002 0.000 0.283 468 S C 0.130 174.810 174.600 0.133 0.000 1.141 468 S CA 0.370 58.615 58.200 0.076 0.000 0.902 468 S CB 1.407 64.622 63.200 0.025 0.000 1.104 468 S HN 1.602 nan 8.310 nan 0.000 0.454 469 G N 3.842 112.753 108.800 0.184 0.000 2.569 469 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.259 469 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.259 469 G C -1.240 173.750 174.900 0.149 0.000 1.263 469 G CA 0.204 45.398 45.100 0.157 0.000 0.928 469 G HN 0.732 nan 8.290 nan 0.000 0.572 470 D N 1.610 122.083 120.400 0.122 0.000 2.317 470 D HA 0.602 5.240 4.640 -0.002 0.000 0.252 470 D C 0.902 177.187 176.300 -0.026 0.000 1.174 470 D CA 0.662 54.691 54.000 0.048 0.000 0.866 470 D CB 0.782 41.747 40.800 0.275 0.000 1.127 470 D HN 0.525 nan 8.370 nan 0.000 0.467 471 M N 0.482 119.968 119.600 -0.190 0.000 2.704 471 M HA 0.445 4.924 4.480 -0.002 0.000 0.284 471 M C -0.092 176.113 176.300 -0.159 0.000 1.275 471 M CA -0.910 54.351 55.300 -0.065 0.000 0.811 471 M CB 2.443 35.105 32.600 0.102 0.000 1.741 471 M HN 0.242 nan 8.290 nan 0.000 0.458 472 T N -1.608 112.929 114.554 -0.028 0.000 2.916 472 T HA 0.666 5.015 4.350 -0.002 0.000 0.292 472 T C -0.500 174.229 174.700 0.048 0.000 1.055 472 T CA -0.881 61.207 62.100 -0.019 0.000 1.009 472 T CB 1.387 70.268 68.868 0.022 0.000 1.118 472 T HN 0.386 nan 8.240 nan 0.000 0.497 473 V N 2.536 122.460 119.914 0.016 0.000 2.485 473 V HA 0.403 4.521 4.120 -0.002 0.000 0.287 473 V C 1.515 177.678 176.094 0.115 0.000 1.022 473 V CA 0.494 62.832 62.300 0.063 0.000 1.067 473 V CB -0.127 31.639 31.823 -0.095 0.000 0.967 473 V HN 1.211 nan 8.190 nan 0.000 0.479 474 A N 4.660 127.589 122.820 0.181 0.000 1.871 474 A HA 0.244 4.563 4.320 -0.002 0.000 0.211 474 A C 1.144 178.804 177.584 0.127 0.000 1.207 474 A CA 1.225 53.376 52.037 0.189 0.000 0.620 474 A CB 0.043 19.247 19.000 0.341 0.000 0.860 474 A HN 0.885 nan 8.150 nan 0.000 0.450 475 T N -3.370 111.253 114.554 0.115 0.000 2.883 475 T HA 0.532 4.881 4.350 -0.002 0.000 0.301 475 T C -0.938 173.846 174.700 0.139 0.000 1.158 475 T CA -0.044 62.099 62.100 0.072 0.000 1.007 475 T CB 1.317 70.162 68.868 -0.037 0.000 1.186 475 T HN 1.166 nan 8.240 nan 0.000 0.499 476 V N 2.780 122.784 119.914 0.152 0.000 2.378 476 V HA 0.551 4.670 4.120 -0.002 0.000 0.288 476 V C 0.738 176.936 176.094 0.173 0.000 1.016 476 V CA -0.712 61.718 62.300 0.217 0.000 0.840 476 V CB 0.326 32.341 31.823 0.320 0.000 0.994 476 V HN 1.011 nan 8.190 nan 0.000 0.431 477 I N 3.879 124.545 120.570 0.160 0.000 2.193 477 I HA 0.081 4.250 4.170 -0.002 0.000 0.240 477 I C 0.932 177.131 176.117 0.136 0.000 1.084 477 I CA 1.821 63.188 61.300 0.112 0.000 1.365 477 I CB 0.092 38.142 38.000 0.084 0.000 1.064 477 I HN 1.016 nan 8.210 nan 0.000 0.410 478 D N -1.709 118.808 120.400 0.194 0.000 2.851 478 D HA 0.023 4.662 4.640 -0.002 0.000 0.339 478 D C 0.364 176.804 176.300 0.233 0.000 1.347 478 D CA -0.683 53.423 54.000 0.176 0.000 0.888 478 D CB 0.296 41.166 40.800 0.117 0.000 1.431 478 D HN -0.019 nan 8.370 nan 0.000 0.509 479 K N -0.876 119.583 120.400 0.099 0.000 2.360 479 K HA -0.079 4.240 4.320 -0.002 0.000 0.201 479 K C -0.193 176.368 176.600 -0.064 0.000 1.046 479 K CA 1.486 57.731 56.287 -0.069 0.000 0.945 479 K CB -0.198 32.218 32.500 -0.141 0.000 0.750 479 K HN 0.284 nan 8.250 nan 0.000 0.464 480 D N -0.171 120.309 120.400 0.133 0.000 2.433 480 D HA 0.100 4.739 4.640 -0.002 0.000 0.211 480 D C -0.736 175.680 176.300 0.194 0.000 1.114 480 D CA -0.008 54.072 54.000 0.132 0.000 0.837 480 D CB 0.358 41.176 40.800 0.029 0.000 0.984 480 D HN 0.291 nan 8.370 nan 0.000 0.505 481 N N 0.182 119.064 118.700 0.304 0.000 2.264 481 N HA 0.520 5.259 4.740 -0.002 0.000 0.288 481 N C -1.021 174.578 175.510 0.148 0.000 1.094 481 N CA -0.831 52.297 53.050 0.129 0.000 0.817 481 N CB 1.977 40.522 38.487 0.096 0.000 1.604 481 N HN -0.089 nan 8.380 nan 0.000 0.473 482 F N -1.882 118.020 119.950 -0.080 0.000 2.664 482 F HA 0.867 5.393 4.527 -0.002 0.000 0.317 482 F C -0.608 175.178 175.800 -0.024 0.000 1.108 482 F CA -1.002 56.939 58.000 -0.099 0.000 0.957 482 F CB 1.232 40.062 39.000 -0.282 0.000 1.365 482 F HN 0.378 nan 8.300 nan 0.000 0.475 483 T N -0.246 114.437 114.554 0.215 0.000 2.924 483 T HA 0.799 5.148 4.350 -0.002 0.000 0.291 483 T C -0.843 174.027 174.700 0.283 0.000 1.045 483 T CA -0.583 61.600 62.100 0.139 0.000 1.015 483 T CB 1.564 70.495 68.868 0.106 0.000 1.103 483 T HN 1.367 nan 8.240 nan 0.000 0.496 484 V N -0.136 119.890 119.914 0.188 0.000 2.823 484 V HA 0.756 4.875 4.120 -0.002 0.000 0.312 484 V C -0.758 175.389 176.094 0.088 0.000 1.072 484 V CA -1.317 61.078 62.300 0.158 0.000 0.937 484 V CB 1.492 33.359 31.823 0.074 0.000 1.013 484 V HN 0.852 nan 8.190 nan 0.000 0.430 485 L N 4.600 125.829 121.223 0.011 0.000 2.278 485 L HA 0.600 4.939 4.340 -0.002 0.000 0.287 485 L C 0.772 177.508 176.870 -0.224 0.000 1.072 485 L CA 0.699 55.374 54.840 -0.276 0.000 0.819 485 L CB 0.675 42.567 42.059 -0.277 0.000 1.176 485 L HN 1.178 nan 8.230 nan 0.000 0.435 486 T N 3.232 117.630 114.554 -0.261 0.000 2.847 486 T HA 0.480 4.829 4.350 -0.002 0.000 0.279 486 T C -1.793 172.799 174.700 -0.181 0.000 0.984 486 T CA -1.305 60.677 62.100 -0.196 0.000 0.988 486 T CB 0.890 69.646 68.868 -0.187 0.000 1.040 486 T HN 0.568 nan 8.240 nan 0.000 0.528 487 P HA 0.127 nan 4.420 nan 0.000 0.240 487 P C -0.126 177.116 177.300 -0.097 0.000 1.190 487 P CA 0.294 63.332 63.100 -0.103 0.000 0.781 487 P CB 0.042 31.699 31.700 -0.073 0.000 0.931 488 N N -0.084 118.553 118.700 -0.104 0.000 2.455 488 N HA 0.299 5.037 4.740 -0.002 0.000 0.278 488 N C -0.818 174.638 175.510 -0.090 0.000 1.291 488 N CA -0.685 52.314 53.050 -0.085 0.000 0.780 488 N CB 1.899 40.345 38.487 -0.069 0.000 1.520 488 N HN -0.013 nan 8.380 nan 0.000 0.486 489 Q N -0.808 118.950 119.800 -0.070 0.000 2.683 489 Q HA 0.548 4.887 4.340 -0.002 0.000 0.302 489 Q C -1.612 174.359 176.000 -0.048 0.000 1.042 489 Q CA -0.741 55.025 55.803 -0.061 0.000 0.773 489 Q CB 2.392 31.099 28.738 -0.052 0.000 1.508 489 Q HN 0.754 nan 8.270 nan 0.000 0.459 490 Q N -1.237 118.538 119.800 -0.041 0.000 2.633 490 Q HA 0.295 4.634 4.340 -0.002 0.000 0.289 490 Q C -0.327 175.657 176.000 -0.028 0.000 0.940 490 Q CA -0.306 55.476 55.803 -0.034 0.000 0.785 490 Q CB 1.116 29.832 28.738 -0.038 0.000 1.467 490 Q HN 0.783 nan 8.270 nan 0.000 0.401 491 T N -2.197 112.343 114.554 -0.024 0.000 3.007 491 T HA -0.001 4.348 4.350 -0.002 0.000 0.270 491 T C 0.711 175.399 174.700 -0.020 0.000 1.107 491 T CA 0.937 63.025 62.100 -0.019 0.000 1.118 491 T CB -0.335 68.523 68.868 -0.017 0.000 0.889 491 T HN 0.611 nan 8.240 nan 0.000 0.506 492 S N 0.601 116.286 115.700 -0.024 0.000 2.568 492 S HA 0.581 5.050 4.470 -0.002 0.000 0.293 492 S C -1.238 173.344 174.600 -0.031 0.000 1.089 492 S CA -1.179 57.006 58.200 -0.025 0.000 0.945 492 S CB 1.733 64.918 63.200 -0.024 0.000 1.077 492 S HN 0.111 nan 8.310 nan 0.000 0.485 493 D N 0.779 121.161 120.400 -0.030 0.000 2.362 493 D HA 0.418 5.057 4.640 -0.002 0.000 0.238 493 D C -0.351 175.921 176.300 -0.046 0.000 1.212 493 D CA 0.175 54.153 54.000 -0.037 0.000 0.902 493 D CB 0.230 41.011 40.800 -0.033 0.000 1.180 493 D HN 0.475 nan 8.370 nan 0.000 0.445 494 L N 1.363 122.552 121.223 -0.058 0.000 2.401 494 L HA 0.412 4.751 4.340 -0.002 0.000 0.266 494 L C -0.442 176.382 176.870 -0.077 0.000 0.991 494 L CA -0.774 54.023 54.840 -0.070 0.000 0.818 494 L CB 1.882 43.887 42.059 -0.089 0.000 1.321 494 L HN 0.225 nan 8.230 nan 0.000 0.413 495 N N 1.811 120.468 118.700 -0.072 0.000 2.519 495 N HA 0.139 4.878 4.740 -0.002 0.000 0.291 495 N C -0.885 174.585 175.510 -0.067 0.000 1.107 495 N CA -0.455 52.553 53.050 -0.070 0.000 0.904 495 N CB 1.429 39.887 38.487 -0.048 0.000 1.500 495 N HN 0.645 nan 8.380 nan 0.000 0.510 496 N N 2.124 120.770 118.700 -0.089 0.000 2.389 496 N HA 0.090 4.829 4.740 -0.002 0.000 0.237 496 N C -0.250 175.261 175.510 0.002 0.000 1.148 496 N CA -0.376 52.634 53.050 -0.066 0.000 0.854 496 N CB -0.119 38.281 38.487 -0.146 0.000 1.115 496 N HN 0.439 nan 8.380 nan 0.000 0.492 497 A N -0.028 122.794 122.820 0.003 0.000 2.545 497 A HA 0.471 4.790 4.320 -0.002 0.000 0.253 497 A C 1.536 179.146 177.584 0.043 0.000 1.074 497 A CA 0.303 52.357 52.037 0.029 0.000 0.760 497 A CB -0.907 18.097 19.000 0.007 0.000 1.005 497 A HN 0.928 nan 8.150 nan 0.000 0.506 498 G N 1.781 110.623 108.800 0.070 0.000 2.148 498 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.254 498 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.254 498 G C 0.215 175.162 174.900 0.077 0.000 0.981 498 G CA 0.608 45.748 45.100 0.066 0.000 0.670 498 G HN 0.698 nan 8.290 nan 0.000 0.528 499 K N 0.905 121.370 120.400 0.107 0.000 2.130 499 K HA 0.352 4.671 4.320 -0.002 0.000 0.268 499 K C 0.182 176.918 176.600 0.226 0.000 0.983 499 K CA -0.692 55.672 56.287 0.128 0.000 0.893 499 K CB 0.745 33.302 32.500 0.095 0.000 1.066 499 K HN 0.291 nan 8.250 nan 0.000 0.450 500 N N 3.594 122.382 118.700 0.145 0.000 2.472 500 N HA 0.308 5.047 4.740 -0.002 0.000 0.277 500 N C -0.213 175.338 175.510 0.069 0.000 1.081 500 N CA -0.214 52.873 53.050 0.061 0.000 0.973 500 N CB 1.214 39.687 38.487 -0.023 0.000 1.105 500 N HN 0.532 nan 8.380 nan 0.000 0.470 501 W N 0.811 121.961 121.300 -0.250 0.000 3.098 501 W HA 0.476 5.135 4.660 -0.002 0.000 0.367 501 W C -1.361 174.846 176.519 -0.520 0.000 1.163 501 W CA -0.646 56.518 57.345 -0.302 0.000 1.113 501 W CB 0.247 29.683 29.460 -0.040 0.000 1.501 501 W HN 0.395 nan 8.180 nan 0.000 0.598 502 H N 0.525 119.768 119.070 0.288 0.000 2.851 502 H HA 0.693 5.248 4.556 -0.002 0.000 0.372 502 H C -0.599 174.811 175.328 0.137 0.000 1.158 502 H CA -0.840 55.227 56.048 0.030 0.000 1.159 502 H CB 3.049 32.873 29.762 0.104 0.000 1.757 502 H HN 0.266 nan 8.280 nan 0.000 0.546 503 M N 0.947 120.545 119.600 -0.002 0.000 2.644 503 M HA 0.554 5.033 4.480 -0.002 0.000 0.304 503 M C -0.263 175.983 176.300 -0.090 0.000 1.215 503 M CA -0.168 55.089 55.300 -0.073 0.000 0.871 503 M CB 2.228 34.798 32.600 -0.049 0.000 1.740 503 M HN 0.990 nan 8.290 nan 0.000 0.464 504 G N 0.727 109.496 108.800 -0.052 0.000 2.789 504 G HA2 -0.083 3.875 3.960 -0.002 0.000 0.218 504 G HA3 -0.083 3.875 3.960 -0.002 0.000 0.218 504 G C -0.325 174.597 174.900 0.037 0.000 0.980 504 G CA 0.073 45.133 45.100 -0.067 0.000 0.848 504 G HN 0.870 nan 8.290 nan 0.000 0.591 505 T N -2.001 112.609 114.554 0.092 0.000 2.949 505 T HA 0.802 5.151 4.350 -0.002 0.000 0.287 505 T C -0.387 174.426 174.700 0.189 0.000 1.034 505 T CA -0.229 61.967 62.100 0.160 0.000 1.018 505 T CB 2.489 71.385 68.868 0.046 0.000 1.135 505 T HN 0.942 nan 8.240 nan 0.000 0.532 506 S N 0.227 116.023 115.700 0.160 0.000 2.689 506 S HA 0.369 4.838 4.470 -0.002 0.000 0.274 506 S C -0.075 174.497 174.600 -0.046 0.000 1.176 506 S CA -0.814 57.391 58.200 0.008 0.000 1.014 506 S CB 0.732 63.781 63.200 -0.252 0.000 1.071 506 S HN 0.736 nan 8.310 nan 0.000 0.478 507 F N 4.689 124.478 119.950 -0.267 0.000 2.134 507 F HA -0.059 4.467 4.527 -0.002 0.000 0.299 507 F C 2.059 177.591 175.800 -0.445 0.000 1.097 507 F CA 1.868 59.614 58.000 -0.424 0.000 1.264 507 F CB 0.062 38.757 39.000 -0.508 0.000 1.001 507 F HN 0.787 nan 8.300 nan 0.000 0.479 508 H N -0.056 119.000 119.070 -0.023 0.000 2.470 508 H HA 0.076 4.631 4.556 -0.002 0.000 0.289 508 H C 1.360 176.557 175.328 -0.217 0.000 1.033 508 H CA 0.967 56.945 56.048 -0.116 0.000 1.331 508 H CB -0.060 29.701 29.762 -0.001 0.000 1.414 508 H HN 0.263 nan 8.280 nan 0.000 0.545 509 K N 1.108 121.420 120.400 -0.146 0.000 2.372 509 K HA 0.220 4.539 4.320 -0.002 0.000 0.200 509 K C 0.157 176.699 176.600 -0.098 0.000 1.022 509 K CA 0.026 56.214 56.287 -0.164 0.000 1.125 509 K CB 0.990 33.267 32.500 -0.372 0.000 0.855 509 K HN -0.037 nan 8.250 nan 0.000 0.524 510 S N 2.681 118.268 115.700 -0.189 0.000 2.501 510 S HA 0.428 4.897 4.470 -0.002 0.000 0.301 510 S C -2.512 171.893 174.600 -0.324 0.000 1.096 510 S CA -1.257 56.827 58.200 -0.192 0.000 1.063 510 S CB 2.073 65.155 63.200 -0.196 0.000 1.042 510 S HN 0.057 nan 8.310 nan 0.000 0.494 511 P HA 0.230 nan 4.420 nan 0.000 0.281 511 P C -0.993 176.137 177.300 -0.283 0.000 1.249 511 P CA -0.692 62.273 63.100 -0.224 0.000 0.810 511 P CB 0.463 32.099 31.700 -0.106 0.000 1.008 512 W N 1.708 122.805 121.300 -0.338 0.000 2.231 512 W HA 0.143 4.802 4.660 -0.002 0.000 0.341 512 W C 1.518 177.854 176.519 -0.306 0.000 1.298 512 W CA 0.003 57.121 57.345 -0.379 0.000 1.266 512 W CB 0.191 29.303 29.460 -0.581 0.000 1.172 512 W HN 0.263 nan 8.180 nan 0.000 0.568 513 R N 3.392 123.916 120.500 0.039 0.000 2.254 513 R HA 0.253 4.592 4.340 -0.002 0.000 0.318 513 R C -0.771 175.481 176.300 -0.080 0.000 1.031 513 R CA -0.470 55.617 56.100 -0.023 0.000 0.905 513 R CB 0.384 30.694 30.300 0.016 0.000 1.050 513 R HN 0.431 nan 8.270 nan 0.000 0.456 514 K N 2.874 123.168 120.400 -0.176 0.000 2.394 514 K HA 0.245 4.564 4.320 -0.002 0.000 0.260 514 K C -1.141 175.435 176.600 -0.040 0.000 0.967 514 K CA -0.490 55.667 56.287 -0.216 0.000 0.855 514 K CB 2.295 34.501 32.500 -0.490 0.000 1.101 514 K HN 0.451 nan 8.250 nan 0.000 0.433 515 T N 2.000 116.596 114.554 0.071 0.000 2.788 515 T HA 0.073 4.422 4.350 -0.002 0.000 0.296 515 T C -0.794 173.979 174.700 0.122 0.000 1.009 515 T CA -0.607 61.543 62.100 0.084 0.000 0.949 515 T CB 0.695 69.626 68.868 0.106 0.000 0.946 515 T HN 0.386 nan 8.240 nan 0.000 0.453 516 D N 3.045 123.501 120.400 0.094 0.000 2.358 516 D HA 0.129 4.768 4.640 -0.002 0.000 0.258 516 D C 0.700 177.060 176.300 0.099 0.000 1.223 516 D CA -0.254 53.806 54.000 0.100 0.000 0.886 516 D CB 0.728 41.572 40.800 0.073 0.000 1.120 516 D HN 0.446 nan 8.370 nan 0.000 0.482 517 L N 3.027 124.313 121.223 0.104 0.000 2.640 517 L HA 0.311 4.650 4.340 -0.002 0.000 0.230 517 L C 1.557 178.470 176.870 0.072 0.000 1.123 517 L CA 0.031 54.938 54.840 0.113 0.000 0.900 517 L CB -0.494 41.630 42.059 0.109 0.000 1.146 517 L HN 0.654 nan 8.230 nan 0.000 0.484 518 G N 1.178 110.011 108.800 0.054 0.000 2.645 518 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.239 518 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.239 518 G C -0.669 174.241 174.900 0.016 0.000 1.331 518 G CA -0.403 44.717 45.100 0.034 0.000 0.890 518 G HN 0.002 nan 8.290 nan 0.000 0.572 519 L N 1.285 122.512 121.223 0.007 0.000 2.375 519 L HA 0.528 4.867 4.340 -0.002 0.000 0.276 519 L C 1.003 177.869 176.870 -0.006 0.000 1.162 519 L CA -0.672 54.164 54.840 -0.006 0.000 0.991 519 L CB -0.683 41.370 42.059 -0.009 0.000 1.315 519 L HN 0.422 nan 8.230 nan 0.000 0.431 520 I N 7.422 127.977 120.570 -0.025 0.000 2.943 520 I HA -0.041 4.128 4.170 -0.002 0.000 0.296 520 I C -1.507 174.608 176.117 -0.003 0.000 1.220 520 I CA -0.918 60.361 61.300 -0.036 0.000 1.409 520 I CB -0.144 37.748 38.000 -0.179 0.000 1.374 520 I HN 0.483 nan 8.210 nan 0.000 0.545 521 P HA -0.041 nan 4.420 nan 0.000 0.268 521 P C 0.288 177.618 177.300 0.049 0.000 1.205 521 P CA 0.136 63.255 63.100 0.032 0.000 0.771 521 P CB 1.097 32.818 31.700 0.035 0.000 0.858 522 S N 0.423 116.153 115.700 0.050 0.000 3.749 522 S HA -0.086 4.383 4.470 -0.002 0.000 0.348 522 S C -0.508 174.152 174.600 0.101 0.000 1.045 522 S CA 0.517 58.763 58.200 0.076 0.000 1.051 522 S CB -1.881 61.371 63.200 0.088 0.000 0.898 522 S HN 0.275 nan 8.310 nan 0.000 0.472 523 V N 1.615 121.571 119.914 0.070 0.000 2.638 523 V HA 0.566 4.685 4.120 -0.002 0.000 0.306 523 V C 1.092 177.194 176.094 0.013 0.000 1.052 523 V CA -0.069 62.285 62.300 0.089 0.000 0.885 523 V CB 1.930 33.800 31.823 0.078 0.000 0.999 523 V HN 0.496 nan 8.190 nan 0.000 0.424 524 T N 2.350 116.860 114.554 -0.072 0.000 3.045 524 T HA 0.255 4.604 4.350 -0.002 0.000 0.239 524 T C 0.260 174.872 174.700 -0.148 0.000 1.008 524 T CA 0.494 62.495 62.100 -0.165 0.000 1.143 524 T CB 0.319 69.009 68.868 -0.296 0.000 0.894 524 T HN 0.664 nan 8.240 nan 0.000 0.451 525 E N 0.548 120.648 120.200 -0.167 0.000 2.321 525 E HA 0.493 4.842 4.350 -0.002 0.000 0.278 525 E C -1.682 175.055 176.600 0.229 0.000 0.902 525 E CA -0.431 56.000 56.400 0.051 0.000 0.758 525 E CB 3.072 32.862 29.700 0.150 0.000 1.213 525 E HN -0.068 nan 8.360 nan 0.000 0.426 526 V N 2.497 122.581 119.914 0.284 0.000 2.481 526 V HA 0.412 4.531 4.120 -0.002 0.000 0.286 526 V C -0.592 175.745 176.094 0.406 0.000 1.042 526 V CA -0.383 62.142 62.300 0.376 0.000 0.928 526 V CB 1.169 33.173 31.823 0.302 0.000 0.986 526 V HN 0.675 nan 8.190 nan 0.000 0.462 527 H N 2.491 121.746 119.070 0.309 0.000 3.087 527 H HA 0.560 5.115 4.556 -0.002 0.000 0.348 527 H C -0.502 175.000 175.328 0.290 0.000 1.092 527 H CA 0.734 56.952 56.048 0.282 0.000 1.285 527 H CB 1.567 31.504 29.762 0.291 0.000 1.875 527 H HN 0.921 nan 8.280 nan 0.000 0.512 528 S N 2.744 118.381 115.700 -0.106 0.000 3.461 528 S HA -0.141 4.328 4.470 -0.002 0.000 0.820 528 S C -1.472 173.285 174.600 0.262 0.000 1.142 528 S CA 0.267 58.502 58.200 0.059 0.000 1.078 528 S CB -0.612 62.693 63.200 0.175 0.000 0.674 528 S HN 0.754 nan 8.310 nan 0.000 0.333 529 F N 2.018 122.020 119.950 0.087 0.000 2.588 529 F HA 0.670 5.196 4.527 -0.002 0.000 0.314 529 F C -0.514 175.349 175.800 0.106 0.000 1.134 529 F CA 0.359 58.409 58.000 0.083 0.000 0.961 529 F CB 1.546 40.536 39.000 -0.017 0.000 1.239 529 F HN 0.932 nan 8.300 nan 0.000 0.448 530 A N 4.003 126.737 122.820 -0.144 0.000 2.410 530 A HA 0.548 4.867 4.320 -0.002 0.000 0.289 530 A C -0.680 176.861 177.584 -0.072 0.000 1.200 530 A CA -0.619 51.440 52.037 0.037 0.000 0.751 530 A CB 0.568 19.649 19.000 0.135 0.000 1.161 530 A HN 0.665 nan 8.150 nan 0.000 0.459 531 T N 3.701 118.337 114.554 0.137 0.000 2.867 531 T HA 0.143 4.492 4.350 -0.002 0.000 0.297 531 T C 1.377 176.129 174.700 0.086 0.000 0.989 531 T CA 0.022 62.233 62.100 0.183 0.000 1.159 531 T CB 0.232 69.268 68.868 0.279 0.000 0.928 531 T HN 0.450 nan 8.240 nan 0.000 0.538 532 I N 1.944 122.505 120.570 -0.015 0.000 2.556 532 I HA 0.159 4.328 4.170 -0.002 0.000 0.251 532 I C 1.033 177.141 176.117 -0.015 0.000 1.105 532 I CA 0.827 61.954 61.300 -0.288 0.000 1.436 532 I CB -0.605 37.164 38.000 -0.385 0.000 1.139 532 I HN 0.756 nan 8.210 nan 0.000 0.438 533 D N -2.099 118.344 120.400 0.072 0.000 3.734 533 D HA 0.013 4.652 4.640 -0.002 0.000 0.350 533 D C 0.256 176.621 176.300 0.108 0.000 1.511 533 D CA -0.523 53.541 54.000 0.106 0.000 0.956 533 D CB -0.017 40.835 40.800 0.087 0.000 1.470 533 D HN -0.323 nan 8.370 nan 0.000 0.598 534 N N -1.144 117.598 118.700 0.070 0.000 2.512 534 N HA 0.079 4.818 4.740 -0.002 0.000 0.183 534 N C 0.233 175.735 175.510 -0.015 0.000 1.073 534 N CA 0.639 53.702 53.050 0.021 0.000 0.911 534 N CB -0.119 38.354 38.487 -0.022 0.000 0.964 534 N HN 0.295 nan 8.380 nan 0.000 0.447 535 N N -1.475 117.257 118.700 0.054 0.000 2.317 535 N HA 0.208 4.947 4.740 -0.002 0.000 0.199 535 N C 0.648 176.253 175.510 0.158 0.000 1.145 535 N CA 0.397 53.503 53.050 0.094 0.000 0.882 535 N CB 1.544 40.059 38.487 0.046 0.000 1.113 535 N HN 0.123 nan 8.380 nan 0.000 0.486 536 G N 0.220 109.067 108.800 0.078 0.000 2.554 536 G HA2 0.548 4.507 3.960 -0.002 0.000 0.306 536 G HA3 0.548 4.507 3.960 -0.002 0.000 0.306 536 G C -2.008 172.885 174.900 -0.012 0.000 1.320 536 G CA -0.688 44.325 45.100 -0.145 0.000 0.800 536 G HN 0.073 nan 8.290 nan 0.000 0.481 537 F N -2.472 117.484 119.950 0.010 0.000 2.773 537 F HA 0.891 5.417 4.527 -0.002 0.000 0.314 537 F C -0.436 175.376 175.800 0.019 0.000 1.160 537 F CA -1.398 56.508 58.000 -0.157 0.000 0.920 537 F CB 1.101 39.758 39.000 -0.571 0.000 1.323 537 F HN 1.148 nan 8.300 nan 0.000 0.457 538 A N 1.876 124.813 122.820 0.195 0.000 2.355 538 A HA 0.917 5.236 4.320 -0.002 0.000 0.324 538 A C -1.204 176.509 177.584 0.214 0.000 1.117 538 A CA -0.899 51.318 52.037 0.299 0.000 0.785 538 A CB 1.519 20.631 19.000 0.186 0.000 1.254 538 A HN 0.815 nan 8.150 nan 0.000 0.453 539 M N 1.489 121.327 119.600 0.397 0.000 2.395 539 M HA 0.483 4.962 4.480 -0.002 0.000 0.307 539 M C 0.560 177.111 176.300 0.418 0.000 1.091 539 M CA -0.344 55.180 55.300 0.373 0.000 0.919 539 M CB 2.351 35.224 32.600 0.454 0.000 1.662 539 M HN 0.867 nan 8.290 nan 0.000 0.440 540 G N 1.473 110.498 108.800 0.374 0.000 2.572 540 G HA2 0.550 4.509 3.960 -0.002 0.000 0.261 540 G HA3 0.550 4.509 3.960 -0.002 0.000 0.261 540 G C -1.530 173.641 174.900 0.450 0.000 1.197 540 G CA -0.066 45.249 45.100 0.359 0.000 0.870 540 G HN 0.812 nan 8.290 nan 0.000 0.548 541 Y N -0.989 119.422 120.300 0.184 0.000 2.641 541 Y HA 0.657 5.206 4.550 -0.002 0.000 0.333 541 Y C -0.949 175.048 175.900 0.162 0.000 1.174 541 Y CA -1.451 56.757 58.100 0.179 0.000 1.057 541 Y CB 0.901 39.434 38.460 0.122 0.000 1.322 541 Y HN 1.050 nan 8.280 nan 0.000 0.457 542 H N 0.241 119.330 119.070 0.032 0.000 2.985 542 H HA 0.648 5.203 4.556 -0.002 0.000 0.360 542 H C -1.736 173.719 175.328 0.211 0.000 1.221 542 H CA -1.044 54.943 56.048 -0.102 0.000 1.121 542 H CB 2.291 32.002 29.762 -0.085 0.000 1.854 542 H HN 0.746 nan 8.280 nan 0.000 0.551 543 Q N 1.469 121.341 119.800 0.120 0.000 2.327 543 Q HA 0.394 4.733 4.340 -0.002 0.000 0.270 543 Q C -0.589 175.509 176.000 0.164 0.000 1.022 543 Q CA -0.291 55.567 55.803 0.092 0.000 0.773 543 Q CB 1.730 30.573 28.738 0.174 0.000 1.251 543 Q HN 1.128 nan 8.270 nan 0.000 0.457 544 G N 3.067 111.962 108.800 0.160 0.000 3.829 544 G HA2 0.072 4.031 3.960 -0.002 0.000 0.279 544 G HA3 0.072 4.031 3.960 -0.002 0.000 0.279 544 G C 0.241 175.204 174.900 0.105 0.000 1.008 544 G CA -0.118 45.093 45.100 0.185 0.000 0.840 544 G HN 0.545 nan 8.290 nan 0.000 0.474 545 D N 0.274 120.715 120.400 0.069 0.000 2.240 545 D HA 0.065 4.704 4.640 -0.002 0.000 0.206 545 D C 1.242 177.565 176.300 0.038 0.000 0.963 545 D CA 0.997 55.024 54.000 0.045 0.000 0.863 545 D CB 1.149 41.964 40.800 0.024 0.000 0.973 545 D HN 0.360 nan 8.370 nan 0.000 0.501 546 V N -2.311 117.628 119.914 0.042 0.000 3.007 546 V HA 0.796 4.915 4.120 -0.002 0.000 0.311 546 V C -0.678 175.441 176.094 0.040 0.000 1.120 546 V CA -1.374 60.947 62.300 0.035 0.000 0.980 546 V CB 1.734 33.575 31.823 0.029 0.000 1.033 546 V HN 0.017 nan 8.190 nan 0.000 0.429 547 A N 3.909 126.748 122.820 0.032 0.000 2.425 547 A HA 0.776 5.095 4.320 -0.002 0.000 0.249 547 A C -1.864 175.740 177.584 0.034 0.000 1.084 547 A CA -0.766 51.290 52.037 0.031 0.000 0.781 547 A CB -0.637 18.376 19.000 0.022 0.000 1.019 547 A HN 0.947 nan 8.150 nan 0.000 0.490 548 P HA 0.432 nan 4.420 nan 0.000 0.290 548 P C -0.336 176.994 177.300 0.050 0.000 1.275 548 P CA -0.858 62.264 63.100 0.036 0.000 0.841 548 P CB 0.704 32.423 31.700 0.032 0.000 1.042 549 R N 1.265 121.793 120.500 0.047 0.000 2.640 549 R HA 0.117 4.456 4.340 -0.002 0.000 0.270 549 R C -0.094 176.240 176.300 0.057 0.000 1.024 549 R CA 0.489 56.626 56.100 0.061 0.000 1.085 549 R CB 0.249 30.577 30.300 0.046 0.000 0.963 549 R HN 0.496 nan 8.270 nan 0.000 0.426 550 E N 1.815 122.059 120.200 0.074 0.000 2.288 550 E HA 0.410 4.759 4.350 -0.002 0.000 0.268 550 E C -1.473 175.064 176.600 -0.105 0.000 0.885 550 E CA -0.959 55.462 56.400 0.035 0.000 0.767 550 E CB 2.589 32.390 29.700 0.167 0.000 1.220 550 E HN 0.213 nan 8.360 nan 0.000 0.427 551 V N 1.450 121.224 119.914 -0.233 0.000 2.686 551 V HA 0.821 4.940 4.120 -0.002 0.000 0.306 551 V C 0.199 175.984 176.094 -0.514 0.000 1.065 551 V CA -0.374 61.683 62.300 -0.405 0.000 0.894 551 V CB 1.562 33.247 31.823 -0.230 0.000 1.004 551 V HN 0.909 nan 8.190 nan 0.000 0.424 552 G N 3.517 111.850 108.800 -0.780 0.000 2.512 552 G HA2 0.681 4.640 3.960 -0.002 0.000 0.186 552 G HA3 0.681 4.640 3.960 -0.002 0.000 0.186 552 G C -1.829 172.980 174.900 -0.153 0.000 1.189 552 G CA 0.080 44.970 45.100 -0.349 0.000 0.994 552 G HN 1.240 nan 8.290 nan 0.000 0.506 553 L N -2.871 118.424 121.223 0.121 0.000 2.469 553 L HA 0.934 5.273 4.340 -0.002 0.000 0.256 553 L C -1.725 175.153 176.870 0.012 0.000 1.006 553 L CA -1.147 53.799 54.840 0.177 0.000 0.832 553 L CB 1.693 43.904 42.059 0.253 0.000 1.421 553 L HN 0.361 nan 8.230 nan 0.000 0.410 554 F N 1.786 121.929 119.950 0.322 0.000 2.402 554 F HA 0.520 5.046 4.527 -0.002 0.000 0.355 554 F C -0.672 175.240 175.800 0.186 0.000 1.123 554 F CA -0.369 57.715 58.000 0.140 0.000 1.021 554 F CB 1.518 40.485 39.000 -0.054 0.000 1.160 554 F HN 0.514 nan 8.300 nan 0.000 0.451 555 Y N 4.556 124.929 120.300 0.121 0.000 2.328 555 Y HA 0.514 5.063 4.550 -0.002 0.000 0.337 555 Y C -1.506 174.312 175.900 -0.136 0.000 1.008 555 Y CA -2.237 55.883 58.100 0.034 0.000 1.129 555 Y CB 0.507 38.963 38.460 -0.006 0.000 1.185 555 Y HN 0.435 nan 8.280 nan 0.000 0.476 556 F N 9.231 128.920 119.950 -0.436 0.000 2.293 556 F HA 0.355 4.881 4.527 -0.002 0.000 0.370 556 F C -1.694 173.552 175.800 -0.923 0.000 1.090 556 F CA -1.989 55.615 58.000 -0.661 0.000 1.133 556 F CB 1.196 39.724 39.000 -0.788 0.000 1.360 556 F HN 0.465 nan 8.300 nan 0.000 0.489 557 P HA -0.131 nan 4.420 nan 0.000 0.217 557 P C -0.056 177.088 177.300 -0.259 0.000 1.150 557 P CA 1.365 64.034 63.100 -0.718 0.000 0.832 557 P CB 0.330 31.709 31.700 -0.536 0.000 0.787 558 D N -1.685 118.611 120.400 -0.173 0.000 2.364 558 D HA 0.371 5.010 4.640 -0.002 0.000 0.251 558 D C 0.387 176.704 176.300 0.030 0.000 1.282 558 D CA -0.615 53.375 54.000 -0.017 0.000 0.927 558 D CB 0.296 41.110 40.800 0.023 0.000 1.267 558 D HN -0.141 nan 8.370 nan 0.000 0.531 559 A N 2.532 125.343 122.820 -0.016 0.000 2.208 559 A HA 0.095 4.414 4.320 -0.002 0.000 0.209 559 A C 1.290 178.936 177.584 0.105 0.000 1.161 559 A CA 0.406 52.406 52.037 -0.063 0.000 0.782 559 A CB -0.401 18.292 19.000 -0.512 0.000 0.816 559 A HN 0.481 nan 8.150 nan 0.000 0.477 560 F N 0.170 120.242 119.950 0.203 0.000 2.123 560 F HA -0.008 4.518 4.527 -0.002 0.000 0.289 560 F C 2.156 178.067 175.800 0.185 0.000 1.099 560 F CA 1.918 60.117 58.000 0.332 0.000 1.234 560 F CB -0.450 38.728 39.000 0.298 0.000 1.034 560 F HN 0.229 nan 8.300 nan 0.000 0.479 561 N N -1.333 117.541 118.700 0.292 0.000 2.333 561 N HA -0.022 4.717 4.740 -0.002 0.000 0.178 561 N C -0.150 175.401 175.510 0.069 0.000 1.018 561 N CA 0.890 54.024 53.050 0.140 0.000 0.882 561 N CB 0.102 38.657 38.487 0.113 0.000 0.984 561 N HN -0.040 nan 8.380 nan 0.000 0.434 562 S N 0.747 116.493 115.700 0.077 0.000 2.128 562 S HA 0.199 4.668 4.470 -0.002 0.000 0.157 562 S C -2.129 172.526 174.600 0.092 0.000 1.650 562 S CA -0.915 57.315 58.200 0.050 0.000 1.269 562 S CB 1.297 64.506 63.200 0.016 0.000 1.227 562 S HN 0.164 nan 8.310 nan 0.000 0.405 563 P HA -0.075 nan 4.420 nan 0.000 0.225 563 P C 1.124 178.602 177.300 0.297 0.000 1.148 563 P CA 0.896 64.108 63.100 0.187 0.000 0.779 563 P CB -0.036 31.752 31.700 0.146 0.000 0.780 564 S N -2.626 113.196 115.700 0.202 0.000 2.575 564 S HA 0.114 4.583 4.470 -0.002 0.000 0.215 564 S C 0.657 175.334 174.600 0.128 0.000 0.966 564 S CA -0.444 57.889 58.200 0.222 0.000 0.911 564 S CB -0.897 62.371 63.200 0.114 0.000 0.780 564 S HN -0.008 nan 8.310 nan 0.000 0.514 565 N N 1.857 120.599 118.700 0.070 0.000 2.439 565 N HA 0.538 5.277 4.740 -0.002 0.000 0.249 565 N C -1.073 174.281 175.510 -0.259 0.000 1.003 565 N CA -0.666 52.294 53.050 -0.149 0.000 0.942 565 N CB 0.650 39.063 38.487 -0.122 0.000 1.115 565 N HN 0.556 nan 8.380 nan 0.000 0.505 566 Y N -0.213 119.808 120.300 -0.465 0.000 2.615 566 Y HA 0.744 5.293 4.550 -0.002 0.000 0.341 566 Y C -1.316 174.374 175.900 -0.351 0.000 1.089 566 Y CA -1.388 56.279 58.100 -0.722 0.000 1.049 566 Y CB 0.811 38.407 38.460 -1.440 0.000 1.296 566 Y HN 0.088 nan 8.280 nan 0.000 0.470 567 V N 2.666 122.563 119.914 -0.028 0.000 2.604 567 V HA 0.568 4.687 4.120 -0.002 0.000 0.305 567 V C -0.736 175.527 176.094 0.281 0.000 1.043 567 V CA -0.985 61.365 62.300 0.083 0.000 0.888 567 V CB 1.719 33.561 31.823 0.032 0.000 0.995 567 V HN 0.942 nan 8.190 nan 0.000 0.429 568 R N 5.823 126.490 120.500 0.279 0.000 2.308 568 R HA 0.591 4.930 4.340 -0.002 0.000 0.305 568 R C -0.666 175.725 176.300 0.151 0.000 1.053 568 R CA -0.422 55.803 56.100 0.208 0.000 0.957 568 R CB 0.608 31.033 30.300 0.208 0.000 1.022 568 R HN 0.750 nan 8.270 nan 0.000 0.461 569 R N 3.795 124.388 120.500 0.156 0.000 2.564 569 R HA 0.220 4.559 4.340 -0.002 0.000 0.284 569 R C -1.081 175.372 176.300 0.255 0.000 1.031 569 R CA -0.900 55.318 56.100 0.197 0.000 0.904 569 R CB 2.547 32.952 30.300 0.176 0.000 1.199 569 R HN 0.646 nan 8.270 nan 0.000 0.443 570 Q N 2.198 122.153 119.800 0.258 0.000 2.306 570 Q HA 0.473 4.812 4.340 -0.002 0.000 0.265 570 Q C 0.362 176.467 176.000 0.175 0.000 1.022 570 Q CA -0.940 54.958 55.803 0.159 0.000 0.853 570 Q CB 2.512 31.315 28.738 0.109 0.000 1.327 570 Q HN 0.559 nan 8.270 nan 0.000 0.449 571 I N -1.700 118.723 120.570 -0.245 0.000 3.060 571 I HA 0.308 4.477 4.170 -0.002 0.000 0.285 571 I C -2.217 173.721 176.117 -0.299 0.000 1.190 571 I CA -2.186 58.628 61.300 -0.810 0.000 1.363 571 I CB -0.170 37.136 38.000 -1.157 0.000 1.396 571 I HN 0.312 nan 8.210 nan 0.000 0.607 572 P HA -0.013 nan 4.420 nan 0.000 0.266 572 P C 0.532 177.881 177.300 0.081 0.000 1.195 572 P CA 0.097 63.252 63.100 0.091 0.000 0.768 572 P CB 0.746 32.602 31.700 0.260 0.000 0.838 573 S N 2.246 117.980 115.700 0.056 0.000 2.442 573 S HA -0.210 4.259 4.470 -0.002 0.000 0.236 573 S C 1.460 176.043 174.600 -0.029 0.000 1.007 573 S CA 1.260 59.470 58.200 0.016 0.000 0.965 573 S CB -0.928 62.283 63.200 0.018 0.000 0.773 573 S HN 0.648 nan 8.310 nan 0.000 0.504 574 E N 0.044 120.194 120.200 -0.083 0.000 2.268 574 E HA -0.144 4.205 4.350 -0.002 0.000 0.195 574 E C 0.989 177.371 176.600 -0.364 0.000 0.995 574 E CA 0.923 57.173 56.400 -0.251 0.000 0.836 574 E CB -0.613 28.876 29.700 -0.351 0.000 0.763 574 E HN 0.778 nan 8.360 nan 0.000 0.491 575 Y N 1.042 121.338 120.300 -0.007 0.000 2.457 575 Y HA 0.237 4.786 4.550 -0.002 0.000 0.263 575 Y C 1.509 177.383 175.900 -0.044 0.000 1.164 575 Y CA 0.030 58.133 58.100 0.004 0.000 1.274 575 Y CB 0.337 38.859 38.460 0.104 0.000 1.097 575 Y HN 0.063 nan 8.280 nan 0.000 0.523 576 E N 0.486 120.708 120.200 0.037 0.000 2.122 576 E HA -0.012 4.337 4.350 -0.002 0.000 0.190 576 E C -1.727 174.871 176.600 -0.003 0.000 0.977 576 E CA -0.211 56.187 56.400 -0.004 0.000 0.820 576 E CB -0.988 28.701 29.700 -0.017 0.000 0.770 576 E HN 0.261 nan 8.360 nan 0.000 0.462 577 P HA -0.040 nan 4.420 nan 0.000 0.266 577 P C -0.658 176.634 177.300 -0.013 0.000 1.195 577 P CA 0.644 63.735 63.100 -0.014 0.000 0.768 577 P CB 0.320 32.002 31.700 -0.030 0.000 0.838 578 D N -1.382 119.009 120.400 -0.014 0.000 2.983 578 D HA -0.197 4.442 4.640 -0.002 0.000 0.225 578 D C -0.014 176.267 176.300 -0.031 0.000 1.174 578 D CA 1.444 55.429 54.000 -0.024 0.000 0.831 578 D CB -1.373 39.404 40.800 -0.039 0.000 1.104 578 D HN 0.517 nan 8.370 nan 0.000 0.421 579 A N -0.049 122.751 122.820 -0.033 0.000 2.380 579 A HA 0.807 5.126 4.320 -0.002 0.000 0.315 579 A C 0.307 177.808 177.584 -0.138 0.000 1.101 579 A CA 0.358 52.361 52.037 -0.056 0.000 0.771 579 A CB 2.228 21.217 19.000 -0.018 0.000 1.287 579 A HN 0.414 nan 8.150 nan 0.000 0.436 580 S N 0.272 115.837 115.700 -0.224 0.000 2.672 580 S HA 0.590 5.059 4.470 -0.002 0.000 0.271 580 S C -0.737 173.651 174.600 -0.353 0.000 1.171 580 S CA -0.294 57.588 58.200 -0.529 0.000 0.817 580 S CB 0.377 63.050 63.200 -0.878 0.000 1.150 580 S HN 0.998 nan 8.310 nan 0.000 0.478 581 E N 1.019 120.974 120.200 -0.408 0.000 2.246 581 E HA -0.122 4.227 4.350 -0.002 0.000 0.173 581 E C -2.400 174.110 176.600 -0.150 0.000 1.532 581 E CA 0.609 56.739 56.400 -0.451 0.000 0.672 581 E CB -1.359 27.933 29.700 -0.679 0.000 1.078 581 E HN 0.540 nan 8.360 nan 0.000 0.338 582 P HA 0.009 nan 4.420 nan 0.000 0.271 582 P C -0.041 177.549 177.300 0.483 0.000 1.220 582 P CA -0.200 63.049 63.100 0.249 0.000 0.768 582 P CB 0.795 32.594 31.700 0.166 0.000 0.848 583 C N 4.993 124.586 119.300 0.489 0.000 2.388 583 C HA 0.623 5.082 4.460 -0.002 0.000 0.362 583 C C 0.895 176.219 174.990 0.557 0.000 1.266 583 C CA -0.172 59.149 59.018 0.504 0.000 2.028 583 C CB -0.778 27.276 27.740 0.524 0.000 2.440 583 C HN 0.485 nan 8.230 nan 0.000 0.547 584 I N 0.857 121.678 120.570 0.418 0.000 2.647 584 I HA 0.871 5.040 4.170 -0.002 0.000 0.295 584 I C -0.714 175.600 176.117 0.330 0.000 1.078 584 I CA -0.719 60.859 61.300 0.464 0.000 1.048 584 I CB 1.626 39.860 38.000 0.389 0.000 1.239 584 I HN 0.376 nan 8.210 nan 0.000 0.421 585 K N 3.012 123.706 120.400 0.490 0.000 2.546 585 K HA 0.523 4.842 4.320 -0.002 0.000 0.264 585 K C -2.147 174.760 176.600 0.511 0.000 0.937 585 K CA -0.662 55.833 56.287 0.346 0.000 0.833 585 K CB 2.161 34.753 32.500 0.153 0.000 1.378 585 K HN 0.602 nan 8.250 nan 0.000 0.432 586 Y N 2.643 122.968 120.300 0.041 0.000 2.326 586 Y HA 0.506 5.055 4.550 -0.002 0.000 0.331 586 Y C -1.739 174.087 175.900 -0.122 0.000 0.962 586 Y CA -0.513 57.622 58.100 0.058 0.000 1.167 586 Y CB 0.851 39.319 38.460 0.014 0.000 1.148 586 Y HN 0.541 nan 8.280 nan 0.000 0.463 587 Y N 3.827 124.088 120.300 -0.065 0.000 2.373 587 Y HA 0.239 4.788 4.550 -0.002 0.000 0.336 587 Y C -0.081 175.693 175.900 -0.211 0.000 0.979 587 Y CA -1.481 56.599 58.100 -0.034 0.000 1.080 587 Y CB 1.579 40.156 38.460 0.194 0.000 1.190 587 Y HN 0.642 nan 8.280 nan 0.000 0.446 588 D N 3.231 123.606 120.400 -0.043 0.000 2.697 588 D HA -0.208 4.431 4.640 -0.002 0.000 0.235 588 D C 1.176 177.368 176.300 -0.180 0.000 1.167 588 D CA 1.736 55.703 54.000 -0.056 0.000 0.656 588 D CB -0.638 40.187 40.800 0.041 0.000 1.025 588 D HN 1.190 nan 8.370 nan 0.000 0.419 589 G N -1.464 107.090 108.800 -0.410 0.000 2.168 589 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.263 589 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.263 589 G C 0.355 175.055 174.900 -0.334 0.000 0.977 589 G CA 0.460 45.377 45.100 -0.304 0.000 0.659 589 G HN 0.579 nan 8.290 nan 0.000 0.533 590 V N 0.539 120.162 119.914 -0.485 0.000 2.448 590 V HA 0.694 4.813 4.120 -0.002 0.000 0.295 590 V C 0.206 176.111 176.094 -0.315 0.000 1.025 590 V CA -0.876 61.203 62.300 -0.368 0.000 0.859 590 V CB 1.889 33.472 31.823 -0.401 0.000 0.988 590 V HN 0.394 nan 8.190 nan 0.000 0.431 591 L N 5.785 126.936 121.223 -0.120 0.000 2.264 591 L HA 0.586 4.925 4.340 -0.002 0.000 0.289 591 L C -1.079 175.824 176.870 0.054 0.000 1.044 591 L CA 0.083 55.023 54.840 0.166 0.000 0.807 591 L CB 0.596 42.790 42.059 0.226 0.000 1.192 591 L HN 0.571 nan 8.230 nan 0.000 0.425 592 Y N 5.240 125.845 120.300 0.509 0.000 2.361 592 Y HA 0.641 5.190 4.550 -0.002 0.000 0.332 592 Y C -0.342 175.924 175.900 0.609 0.000 1.101 592 Y CA -0.582 57.838 58.100 0.532 0.000 1.137 592 Y CB 1.694 40.446 38.460 0.486 0.000 1.207 592 Y HN 0.465 nan 8.280 nan 0.000 0.463 593 L N 4.594 126.197 121.223 0.633 0.000 2.470 593 L HA 0.666 5.005 4.340 -0.002 0.000 0.268 593 L C -1.754 175.344 176.870 0.381 0.000 0.964 593 L CA -0.406 54.729 54.840 0.492 0.000 0.839 593 L CB 1.319 43.550 42.059 0.286 0.000 1.276 593 L HN 0.629 nan 8.230 nan 0.000 0.403 594 I N 3.428 124.233 120.570 0.391 0.000 2.465 594 I HA 0.414 4.583 4.170 -0.002 0.000 0.291 594 I C 0.128 176.406 176.117 0.268 0.000 1.014 594 I CA -0.545 60.941 61.300 0.310 0.000 1.093 594 I CB 2.368 40.535 38.000 0.279 0.000 1.267 594 I HN 0.585 nan 8.210 nan 0.000 0.431 595 T N 2.526 117.203 114.554 0.205 0.000 2.918 595 T HA 0.409 4.758 4.350 -0.002 0.000 0.283 595 T C -0.052 174.689 174.700 0.069 0.000 1.001 595 T CA -0.869 61.300 62.100 0.116 0.000 1.041 595 T CB 1.933 70.857 68.868 0.092 0.000 1.028 595 T HN 0.539 nan 8.240 nan 0.000 0.511 596 R N 0.611 121.113 120.500 0.004 0.000 2.297 596 R HA 0.467 4.806 4.340 -0.002 0.000 0.308 596 R C 0.402 176.672 176.300 -0.051 0.000 1.029 596 R CA -0.439 55.639 56.100 -0.036 0.000 0.929 596 R CB 0.506 30.773 30.300 -0.054 0.000 1.046 596 R HN 0.954 nan 8.270 nan 0.000 0.461 597 G N 1.228 109.990 108.800 -0.064 0.000 2.390 597 G HA2 0.086 4.045 3.960 -0.002 0.000 0.270 597 G HA3 0.086 4.045 3.960 -0.002 0.000 0.270 597 G C 0.994 175.866 174.900 -0.047 0.000 1.211 597 G CA -0.366 44.699 45.100 -0.058 0.000 0.842 597 G HN 0.767 nan 8.290 nan 0.000 0.519 598 T N -1.207 113.320 114.554 -0.045 0.000 3.067 598 T HA 0.161 4.510 4.350 -0.002 0.000 0.257 598 T C 0.859 175.527 174.700 -0.054 0.000 1.105 598 T CA 0.106 62.207 62.100 0.001 0.000 1.104 598 T CB -0.054 68.816 68.868 0.003 0.000 0.925 598 T HN 0.715 nan 8.240 nan 0.000 0.498 599 R N -0.590 119.794 120.500 -0.192 0.000 2.604 599 R HA 0.607 4.946 4.340 -0.002 0.000 0.270 599 R C 0.855 176.768 176.300 -0.646 0.000 1.052 599 R CA -0.792 55.088 56.100 -0.366 0.000 0.902 599 R CB 0.911 31.099 30.300 -0.187 0.000 1.233 599 R HN -0.026 nan 8.270 nan 0.000 0.455 600 G N 0.744 108.863 108.800 -1.135 0.000 2.559 600 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 600 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 600 G C 0.361 174.975 174.900 -0.475 0.000 1.126 600 G CA 0.778 45.139 45.100 -1.232 0.000 0.778 600 G HN 0.800 nan 8.290 nan 0.000 0.543 601 D N -0.950 119.258 120.400 -0.320 0.000 2.501 601 D HA 0.192 4.831 4.640 -0.002 0.000 0.226 601 D C 0.740 176.960 176.300 -0.134 0.000 1.198 601 D CA -0.352 53.542 54.000 -0.176 0.000 0.830 601 D CB 0.377 41.102 40.800 -0.126 0.000 1.014 601 D HN 0.180 nan 8.370 nan 0.000 0.496 602 R N -0.414 119.995 120.500 -0.152 0.000 2.739 602 R HA 0.361 4.700 4.340 -0.002 0.000 0.271 602 R C -1.026 175.218 176.300 -0.095 0.000 1.010 602 R CA -1.182 54.856 56.100 -0.104 0.000 0.897 602 R CB 1.341 31.587 30.300 -0.090 0.000 1.236 602 R HN -0.112 nan 8.270 nan 0.000 0.466 603 L N 2.074 123.258 121.223 -0.064 0.000 2.678 603 L HA 0.008 4.347 4.340 -0.002 0.000 0.285 603 L C 1.089 177.942 176.870 -0.027 0.000 1.233 603 L CA 1.121 55.937 54.840 -0.039 0.000 0.920 603 L CB -0.129 41.910 42.059 -0.034 0.000 1.176 603 L HN 0.895 nan 8.230 nan 0.000 0.495 604 G N 2.343 111.135 108.800 -0.013 0.000 3.075 604 G HA2 0.282 4.241 3.960 -0.002 0.000 0.156 604 G HA3 0.282 4.241 3.960 -0.002 0.000 0.156 604 G C -0.273 174.659 174.900 0.054 0.000 1.403 604 G CA -0.409 44.681 45.100 -0.017 0.000 1.033 604 G HN 0.549 nan 8.290 nan 0.000 0.589 605 S N 0.230 115.952 115.700 0.035 0.000 2.558 605 S HA 0.380 4.849 4.470 -0.002 0.000 0.293 605 S C 0.323 175.138 174.600 0.360 0.000 1.292 605 S CA 0.131 58.405 58.200 0.122 0.000 1.063 605 S CB 0.390 63.550 63.200 -0.067 0.000 0.831 605 S HN 0.843 nan 8.310 nan 0.000 0.499 606 S N 3.172 119.037 115.700 0.275 0.000 2.568 606 S HA 0.703 5.172 4.470 -0.002 0.000 0.293 606 S C -0.875 173.659 174.600 -0.111 0.000 1.089 606 S CA -0.997 57.218 58.200 0.025 0.000 0.945 606 S CB 1.242 64.412 63.200 -0.051 0.000 1.077 606 S HN 0.603 nan 8.310 nan 0.000 0.485 607 L N 2.631 123.509 121.223 -0.575 0.000 2.334 607 L HA 0.632 4.971 4.340 -0.002 0.000 0.276 607 L C -1.085 175.401 176.870 -0.640 0.000 1.014 607 L CA -0.501 54.083 54.840 -0.426 0.000 0.815 607 L CB 1.204 42.910 42.059 -0.589 0.000 1.268 607 L HN 0.876 nan 8.230 nan 0.000 0.428 608 H N 3.568 122.735 119.070 0.161 0.000 2.930 608 H HA 0.482 5.037 4.556 -0.002 0.000 0.371 608 H C -1.207 174.426 175.328 0.509 0.000 1.169 608 H CA -0.999 55.224 56.048 0.291 0.000 1.157 608 H CB 2.194 31.863 29.762 -0.154 0.000 1.789 608 H HN 0.552 nan 8.280 nan 0.000 0.547 609 R N 0.323 121.121 120.500 0.497 0.000 2.750 609 R HA 0.681 5.020 4.340 -0.002 0.000 0.281 609 R C -0.945 175.387 176.300 0.054 0.000 0.972 609 R CA -1.044 55.119 56.100 0.105 0.000 0.912 609 R CB 2.064 32.137 30.300 -0.379 0.000 1.187 609 R HN 0.442 nan 8.270 nan 0.000 0.464 610 S N 0.472 116.049 115.700 -0.204 0.000 2.571 610 S HA 0.398 4.867 4.470 -0.002 0.000 0.284 610 S C -0.303 174.108 174.600 -0.315 0.000 1.128 610 S CA -0.930 57.023 58.200 -0.411 0.000 0.970 610 S CB 1.363 63.991 63.200 -0.953 0.000 1.039 610 S HN 0.756 nan 8.310 nan 0.000 0.485 611 R N 1.627 121.969 120.500 -0.263 0.000 2.388 611 R HA 0.205 4.544 4.340 -0.002 0.000 0.247 611 R C -0.478 175.730 176.300 -0.153 0.000 0.931 611 R CA 0.445 56.437 56.100 -0.181 0.000 1.082 611 R CB 0.087 30.297 30.300 -0.151 0.000 1.135 611 R HN 0.693 nan 8.270 nan 0.000 0.525 612 D N -1.215 119.053 120.400 -0.221 0.000 2.760 612 D HA 0.096 4.735 4.640 -0.002 0.000 0.314 612 D C -0.022 176.117 176.300 -0.269 0.000 1.464 612 D CA -0.515 53.366 54.000 -0.199 0.000 0.797 612 D CB -0.350 40.343 40.800 -0.178 0.000 1.149 612 D HN 0.045 nan 8.370 nan 0.000 0.455 613 I N 0.483 120.870 120.570 -0.305 0.000 6.379 613 I HA -0.222 3.947 4.170 -0.002 0.000 0.126 613 I C 1.283 177.169 176.117 -0.385 0.000 1.821 613 I CA 0.697 61.772 61.300 -0.375 0.000 2.063 613 I CB -1.461 36.198 38.000 -0.568 0.000 3.472 613 I HN 0.547 nan 8.210 nan 0.000 0.177 614 G N -0.060 108.342 108.800 -0.662 0.000 2.175 614 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.244 614 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.244 614 G C 0.489 175.040 174.900 -0.582 0.000 0.982 614 G CA 0.442 45.028 45.100 -0.856 0.000 0.641 614 G HN 0.562 nan 8.290 nan 0.000 0.527 615 Q N -0.109 119.428 119.800 -0.439 0.000 2.096 615 Q HA 0.159 4.498 4.340 -0.002 0.000 0.197 615 Q C 1.494 177.345 176.000 -0.249 0.000 0.964 615 Q CA 1.554 57.220 55.803 -0.229 0.000 0.838 615 Q CB 0.139 28.792 28.738 -0.141 0.000 0.906 615 Q HN 0.769 nan 8.270 nan 0.000 0.444 616 T N -2.871 111.454 114.554 -0.381 0.000 2.907 616 T HA 0.572 4.920 4.350 -0.002 0.000 0.292 616 T C -1.382 173.077 174.700 -0.400 0.000 1.043 616 T CA -0.851 61.097 62.100 -0.253 0.000 1.003 616 T CB 1.366 70.169 68.868 -0.109 0.000 1.084 616 T HN 0.196 nan 8.240 nan 0.000 0.483 617 W N 0.040 121.338 121.300 -0.003 0.000 2.950 617 W HA 0.621 5.280 4.660 -0.002 0.000 0.340 617 W C -0.247 176.274 176.519 0.003 0.000 1.139 617 W CA -0.755 56.594 57.345 0.007 0.000 1.188 617 W CB 1.957 31.449 29.460 0.054 0.000 1.426 617 W HN 0.873 nan 8.180 nan 0.000 0.531 618 E N 1.455 121.792 120.200 0.230 0.000 2.199 618 E HA 0.662 5.011 4.350 -0.002 0.000 0.269 618 E C -0.963 175.822 176.600 0.308 0.000 0.899 618 E CA -0.310 56.163 56.400 0.121 0.000 0.772 618 E CB 1.570 31.151 29.700 -0.198 0.000 1.155 618 E HN 0.336 nan 8.360 nan 0.000 0.408 619 S N 3.470 119.368 115.700 0.331 0.000 2.599 619 S HA 0.670 5.139 4.470 -0.002 0.000 0.287 619 S C -1.121 173.464 174.600 -0.026 0.000 1.105 619 S CA -0.862 57.368 58.200 0.050 0.000 0.899 619 S CB 1.408 64.470 63.200 -0.230 0.000 1.100 619 S HN 0.549 nan 8.310 nan 0.000 0.482 620 L N 0.465 121.385 121.223 -0.506 0.000 2.518 620 L HA 0.746 5.085 4.340 -0.002 0.000 0.257 620 L C -1.624 174.908 176.870 -0.564 0.000 0.980 620 L CA -0.890 53.651 54.840 -0.498 0.000 0.837 620 L CB 2.113 43.727 42.059 -0.741 0.000 1.410 620 L HN 0.641 nan 8.230 nan 0.000 0.410 621 R N 1.613 121.925 120.500 -0.314 0.000 2.346 621 R HA 0.593 4.932 4.340 -0.002 0.000 0.311 621 R C -1.190 174.937 176.300 -0.288 0.000 0.983 621 R CA -0.316 55.672 56.100 -0.187 0.000 0.880 621 R CB 1.055 31.360 30.300 0.008 0.000 1.100 621 R HN 0.543 nan 8.270 nan 0.000 0.453 622 F N 6.057 125.943 119.950 -0.107 0.000 2.484 622 F HA 0.214 4.740 4.527 -0.002 0.000 0.360 622 F C -1.249 174.517 175.800 -0.057 0.000 1.101 622 F CA -1.306 56.661 58.000 -0.055 0.000 1.251 622 F CB 0.443 39.479 39.000 0.060 0.000 1.132 622 F HN 0.412 nan 8.300 nan 0.000 0.570 623 P HA -0.017 nan 4.420 nan 0.000 0.272 623 P C -0.613 176.665 177.300 -0.037 0.000 1.223 623 P CA 0.200 63.224 63.100 -0.126 0.000 0.784 623 P CB 0.439 31.988 31.700 -0.252 0.000 0.923 624 H N 0.148 119.239 119.070 0.035 0.000 2.931 624 H HA -0.146 4.409 4.556 -0.002 0.000 0.290 624 H C -0.093 175.199 175.328 -0.060 0.000 1.264 624 H CA 0.701 56.745 56.048 -0.006 0.000 1.140 624 H CB -2.652 27.119 29.762 0.015 0.000 1.343 624 H HN 0.735 nan 8.280 nan 0.000 0.403 625 N N -1.429 117.280 118.700 0.015 0.000 2.688 625 N HA -0.176 4.563 4.740 -0.002 0.000 0.258 625 N C -0.063 175.391 175.510 -0.094 0.000 1.016 625 N CA 0.392 53.410 53.050 -0.053 0.000 0.747 625 N CB -0.487 37.940 38.487 -0.101 0.000 0.895 625 N HN 0.126 nan 8.380 nan 0.000 0.543 626 V N 1.979 121.775 119.914 -0.197 0.000 2.540 626 V HA 0.018 4.137 4.120 -0.002 0.000 0.297 626 V C 0.870 176.721 176.094 -0.406 0.000 1.024 626 V CA 0.520 62.495 62.300 -0.542 0.000 1.105 626 V CB 0.176 31.610 31.823 -0.648 0.000 0.938 626 V HN 0.448 nan 8.190 nan 0.000 0.482 627 H N 2.636 121.292 119.070 -0.690 0.000 3.017 627 H HA 0.424 4.979 4.556 -0.002 0.000 0.346 627 H C 0.259 175.349 175.328 -0.396 0.000 1.286 627 H CA -0.461 55.282 56.048 -0.508 0.000 1.120 627 H CB 0.998 30.413 29.762 -0.579 0.000 1.860 627 H HN 0.736 nan 8.280 nan 0.000 0.542 628 H N -1.591 117.396 119.070 -0.137 0.000 3.898 628 H HA -0.167 4.388 4.556 -0.002 0.000 0.171 628 H C -0.218 175.065 175.328 -0.076 0.000 0.920 628 H CA 1.423 57.416 56.048 -0.092 0.000 1.238 628 H CB -0.739 28.961 29.762 -0.103 0.000 0.997 628 H HN 0.831 nan 8.280 nan 0.000 0.380 629 T N 0.835 115.368 114.554 -0.035 0.000 2.887 629 T HA 0.444 4.793 4.350 -0.002 0.000 0.288 629 T C 0.388 175.121 174.700 0.056 0.000 1.021 629 T CA 0.003 62.132 62.100 0.048 0.000 1.000 629 T CB 1.424 70.327 68.868 0.058 0.000 1.034 629 T HN 0.333 nan 8.240 nan 0.000 0.467 630 T N 2.119 116.775 114.554 0.171 0.000 2.816 630 T HA 0.572 4.921 4.350 -0.002 0.000 0.282 630 T C 0.193 175.040 174.700 0.244 0.000 0.993 630 T CA -0.759 61.469 62.100 0.214 0.000 0.994 630 T CB 0.386 69.455 68.868 0.336 0.000 1.025 630 T HN 0.487 nan 8.240 nan 0.000 0.529 631 L N 1.910 123.303 121.223 0.283 0.000 2.637 631 L HA 0.342 4.681 4.340 -0.002 0.000 0.241 631 L C -2.324 174.834 176.870 0.480 0.000 1.398 631 L CA -2.092 52.934 54.840 0.311 0.000 0.895 631 L CB 1.161 43.333 42.059 0.189 0.000 1.183 631 L HN 0.506 nan 8.230 nan 0.000 0.497 632 P HA 0.211 nan 4.420 nan 0.000 0.269 632 P C -0.860 176.767 177.300 0.545 0.000 1.215 632 P CA 0.208 63.587 63.100 0.465 0.000 0.780 632 P CB 0.812 32.762 31.700 0.416 0.000 0.898 633 F N -1.203 118.958 119.950 0.351 0.000 2.713 633 F HA 0.818 5.344 4.527 -0.002 0.000 0.311 633 F C -1.809 174.194 175.800 0.338 0.000 1.141 633 F CA -1.416 56.780 58.000 0.326 0.000 0.939 633 F CB 0.792 39.938 39.000 0.245 0.000 1.325 633 F HN 0.496 nan 8.300 nan 0.000 0.453 634 A N 1.444 124.530 122.820 0.444 0.000 2.479 634 A HA 0.755 5.074 4.320 -0.002 0.000 0.296 634 A C -1.640 176.076 177.584 0.219 0.000 1.121 634 A CA -1.103 51.153 52.037 0.366 0.000 0.743 634 A CB 1.995 21.192 19.000 0.329 0.000 1.323 634 A HN 0.875 nan 8.150 nan 0.000 0.415 635 K N 0.981 121.246 120.400 -0.225 0.000 2.265 635 K HA 0.604 4.923 4.320 -0.002 0.000 0.267 635 K C -1.731 174.678 176.600 -0.318 0.000 0.994 635 K CA -0.281 55.700 56.287 -0.510 0.000 0.860 635 K CB 1.220 33.012 32.500 -1.180 0.000 1.099 635 K HN 0.407 nan 8.250 nan 0.000 0.448 636 V N 4.570 124.399 119.914 -0.140 0.000 2.409 636 V HA 0.410 4.529 4.120 -0.002 0.000 0.290 636 V C 0.704 176.760 176.094 -0.063 0.000 1.017 636 V CA 0.107 62.373 62.300 -0.056 0.000 0.841 636 V CB 0.632 32.460 31.823 0.007 0.000 1.003 636 V HN 1.179 nan 8.190 nan 0.000 0.426 637 G N 5.139 113.908 108.800 -0.051 0.000 2.583 637 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.292 637 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.292 637 G C 0.330 175.194 174.900 -0.060 0.000 1.203 637 G CA 0.634 45.710 45.100 -0.040 0.000 0.987 637 G HN 0.623 nan 8.290 nan 0.000 0.554 638 D N 1.973 122.344 120.400 -0.048 0.000 2.328 638 D HA 0.258 4.897 4.640 -0.002 0.000 0.221 638 D C 0.073 176.331 176.300 -0.070 0.000 1.072 638 D CA 0.348 54.319 54.000 -0.047 0.000 0.850 638 D CB 0.057 40.844 40.800 -0.021 0.000 0.922 638 D HN 0.313 nan 8.370 nan 0.000 0.516 639 D N 0.335 120.683 120.400 -0.088 0.000 2.168 639 D HA 0.198 4.837 4.640 -0.002 0.000 0.246 639 D C -0.035 176.187 176.300 -0.130 0.000 1.050 639 D CA -0.572 53.368 54.000 -0.100 0.000 0.857 639 D CB 1.863 42.616 40.800 -0.078 0.000 1.169 639 D HN -0.146 nan 8.370 nan 0.000 0.453 640 L N 2.443 123.575 121.223 -0.151 0.000 2.290 640 L HA 0.335 4.674 4.340 -0.002 0.000 0.284 640 L C 0.067 176.904 176.870 -0.055 0.000 1.078 640 L CA -0.128 54.635 54.840 -0.128 0.000 0.815 640 L CB 0.497 42.408 42.059 -0.246 0.000 1.162 640 L HN 0.265 nan 8.230 nan 0.000 0.435 641 I N 5.729 126.336 120.570 0.062 0.000 2.330 641 I HA 0.385 4.554 4.170 -0.002 0.000 0.289 641 I C 0.125 176.338 176.117 0.161 0.000 1.001 641 I CA -0.369 60.977 61.300 0.075 0.000 1.193 641 I CB 0.903 38.990 38.000 0.144 0.000 1.345 641 I HN 0.607 nan 8.210 nan 0.000 0.461 642 M N 4.371 123.974 119.600 0.005 0.000 2.602 642 M HA 0.673 5.152 4.480 -0.002 0.000 0.312 642 M C -1.863 174.363 176.300 -0.123 0.000 1.181 642 M CA -0.493 54.888 55.300 0.134 0.000 0.910 642 M CB 2.584 35.289 32.600 0.175 0.000 1.723 642 M HN 0.185 nan 8.290 nan 0.000 0.459 643 F N -0.005 119.957 119.950 0.020 0.000 2.563 643 F HA 0.902 5.428 4.527 -0.002 0.000 0.316 643 F C 0.373 176.045 175.800 -0.213 0.000 1.076 643 F CA -0.346 57.456 58.000 -0.330 0.000 0.921 643 F CB 2.630 40.840 39.000 -1.317 0.000 1.209 643 F HN 0.869 nan 8.300 nan 0.000 0.462 644 G N 0.094 108.929 108.800 0.060 0.000 2.692 644 G HA2 0.611 4.570 3.960 -0.002 0.000 0.291 644 G HA3 0.611 4.570 3.960 -0.002 0.000 0.291 644 G C -1.881 173.200 174.900 0.302 0.000 1.423 644 G CA -0.897 44.363 45.100 0.268 0.000 0.843 644 G HN 0.544 nan 8.290 nan 0.000 0.486 645 S N 0.129 116.104 115.700 0.459 0.000 2.619 645 S HA 0.394 4.863 4.470 -0.002 0.000 0.280 645 S C -0.261 174.604 174.600 0.441 0.000 1.150 645 S CA -0.873 57.553 58.200 0.377 0.000 0.978 645 S CB 1.625 65.030 63.200 0.342 0.000 1.041 645 S HN 0.913 nan 8.310 nan 0.000 0.485 646 E N 2.633 123.122 120.200 0.482 0.000 2.418 646 E HA 0.227 4.576 4.350 -0.002 0.000 0.261 646 E C 0.328 177.036 176.600 0.179 0.000 1.070 646 E CA -0.620 55.991 56.400 0.353 0.000 0.931 646 E CB 0.608 30.537 29.700 0.380 0.000 0.954 646 E HN 0.300 nan 8.360 nan 0.000 0.439 647 R N 0.844 121.393 120.500 0.082 0.000 2.140 647 R HA 0.222 4.561 4.340 -0.002 0.000 0.213 647 R C 0.276 176.484 176.300 -0.153 0.000 1.059 647 R CA 0.932 57.029 56.100 -0.006 0.000 1.000 647 R CB -0.252 30.012 30.300 -0.059 0.000 0.910 647 R HN 0.631 nan 8.270 nan 0.000 0.455 648 A N 0.525 123.236 122.820 -0.182 0.000 2.566 648 A HA 0.377 4.695 4.320 -0.002 0.000 0.292 648 A C -1.050 176.516 177.584 -0.029 0.000 1.112 648 A CA -0.709 51.175 52.037 -0.255 0.000 0.707 648 A CB 1.381 19.990 19.000 -0.651 0.000 1.302 648 A HN 0.111 nan 8.150 nan 0.000 0.409 649 E N 0.564 120.787 120.200 0.039 0.000 2.452 649 E HA 0.108 4.457 4.350 -0.002 0.000 0.261 649 E C -0.087 176.583 176.600 0.117 0.000 0.987 649 E CA 0.966 57.433 56.400 0.112 0.000 0.926 649 E CB -0.259 29.532 29.700 0.152 0.000 0.934 649 E HN 0.642 nan 8.360 nan 0.000 0.452 650 N N 2.933 121.728 118.700 0.158 0.000 2.776 650 N HA -0.198 4.541 4.740 -0.002 0.000 0.249 650 N C -0.268 175.332 175.510 0.151 0.000 1.111 650 N CA 0.731 53.878 53.050 0.162 0.000 0.711 650 N CB -0.507 38.059 38.487 0.133 0.000 1.065 650 N HN 0.624 nan 8.380 nan 0.000 0.556 651 E N -0.958 119.342 120.200 0.165 0.000 2.473 651 E HA -0.001 4.348 4.350 -0.002 0.000 0.204 651 E C 1.220 177.886 176.600 0.109 0.000 0.994 651 E CA -0.350 56.145 56.400 0.158 0.000 0.945 651 E CB 0.124 29.910 29.700 0.143 0.000 0.990 651 E HN 0.427 nan 8.360 nan 0.000 0.493 652 W N 2.656 123.913 121.300 -0.071 0.000 2.335 652 W HA -0.134 4.525 4.660 -0.002 0.000 0.311 652 W C 0.178 176.595 176.519 -0.170 0.000 1.213 652 W CA 1.326 58.535 57.345 -0.226 0.000 1.274 652 W CB 0.146 29.481 29.460 -0.208 0.000 1.148 652 W HN -0.042 nan 8.180 nan 0.000 0.498 653 E N 0.130 120.418 120.200 0.146 0.000 2.408 653 E HA 0.269 4.618 4.350 -0.002 0.000 0.259 653 E C 0.188 176.817 176.600 0.048 0.000 1.110 653 E CA 0.052 56.491 56.400 0.064 0.000 0.929 653 E CB 0.477 30.202 29.700 0.041 0.000 0.971 653 E HN 0.068 nan 8.360 nan 0.000 0.438 654 A N 1.374 124.191 122.820 -0.005 0.000 2.511 654 A HA 0.413 4.732 4.320 -0.002 0.000 0.242 654 A C 1.365 178.922 177.584 -0.045 0.000 1.069 654 A CA 0.495 52.515 52.037 -0.028 0.000 0.763 654 A CB -0.713 18.303 19.000 0.027 0.000 1.001 654 A HN 0.866 nan 8.150 nan 0.000 0.498 655 G N 0.825 109.572 108.800 -0.087 0.000 2.212 655 G HA2 0.087 4.046 3.960 -0.002 0.000 0.266 655 G HA3 0.087 4.046 3.960 -0.002 0.000 0.266 655 G C 0.639 175.516 174.900 -0.037 0.000 0.978 655 G CA 0.547 45.607 45.100 -0.067 0.000 0.632 655 G HN 2.266 nan 8.290 nan 0.000 0.537 656 A N 1.938 124.754 122.820 -0.005 0.000 2.451 656 A HA 0.606 4.925 4.320 -0.002 0.000 0.266 656 A C -0.836 176.779 177.584 0.051 0.000 1.119 656 A CA -0.344 51.720 52.037 0.044 0.000 0.786 656 A CB 0.204 19.263 19.000 0.099 0.000 1.061 656 A HN 0.345 nan 8.150 nan 0.000 0.503 657 P HA 0.115 nan 4.420 nan 0.000 0.271 657 P C -0.715 176.643 177.300 0.096 0.000 1.218 657 P CA -0.336 62.799 63.100 0.058 0.000 0.780 657 P CB 0.552 32.281 31.700 0.049 0.000 0.901 658 D N 1.279 121.747 120.400 0.114 0.000 2.478 658 D HA 0.034 4.673 4.640 -0.002 0.000 0.234 658 D C 0.120 176.459 176.300 0.066 0.000 1.154 658 D CA 1.101 55.161 54.000 0.100 0.000 0.874 658 D CB 0.117 40.969 40.800 0.086 0.000 1.198 658 D HN 0.331 nan 8.370 nan 0.000 0.455 659 D N 1.373 121.789 120.400 0.026 0.000 2.517 659 D HA 0.114 4.753 4.640 -0.002 0.000 0.263 659 D C -0.476 175.832 176.300 0.013 0.000 1.233 659 D CA -0.553 53.476 54.000 0.048 0.000 0.849 659 D CB 0.263 41.100 40.800 0.061 0.000 1.261 659 D HN 0.067 nan 8.370 nan 0.000 0.516 660 R N 0.731 121.256 120.500 0.041 0.000 2.705 660 R HA 0.404 4.743 4.340 -0.002 0.000 0.246 660 R C 0.347 176.790 176.300 0.239 0.000 1.142 660 R CA -0.645 55.461 56.100 0.011 0.000 1.114 660 R CB -0.022 30.118 30.300 -0.267 0.000 1.256 660 R HN 0.424 nan 8.270 nan 0.000 0.536 661 Y N -1.581 118.907 120.300 0.312 0.000 4.798 661 Y HA -0.345 4.204 4.550 -0.002 0.000 0.237 661 Y C -0.097 175.889 175.900 0.143 0.000 1.017 661 Y CA 1.360 59.567 58.100 0.179 0.000 2.010 661 Y CB -1.706 36.819 38.460 0.109 0.000 1.582 661 Y HN 0.516 nan 8.280 nan 0.000 0.621 662 K N -0.438 120.140 120.400 0.296 0.000 2.498 662 K HA 0.888 5.207 4.320 -0.002 0.000 0.254 662 K C -0.424 176.284 176.600 0.181 0.000 0.933 662 K CA -0.633 55.770 56.287 0.193 0.000 0.806 662 K CB 2.138 34.739 32.500 0.169 0.000 1.301 662 K HN 0.131 nan 8.250 nan 0.000 0.432 663 A N 1.778 124.638 122.820 0.065 0.000 2.567 663 A HA 0.347 4.666 4.320 -0.002 0.000 0.240 663 A C 0.116 177.778 177.584 0.130 0.000 1.053 663 A CA 0.685 52.743 52.037 0.036 0.000 0.755 663 A CB -0.536 18.508 19.000 0.073 0.000 0.978 663 A HN 0.927 nan 8.150 nan 0.000 0.507 664 S N 1.444 117.210 115.700 0.109 0.000 2.688 664 S HA 0.668 5.137 4.470 -0.002 0.000 0.275 664 S C -1.137 173.408 174.600 -0.091 0.000 1.175 664 S CA -0.663 57.612 58.200 0.125 0.000 0.818 664 S CB 0.748 64.070 63.200 0.204 0.000 1.157 664 S HN 0.550 nan 8.310 nan 0.000 0.482 665 Y N 1.934 122.290 120.300 0.094 0.000 2.919 665 Y HA 0.430 4.979 4.550 -0.002 0.000 0.341 665 Y C -2.380 173.544 175.900 0.039 0.000 1.045 665 Y CA -2.055 56.073 58.100 0.046 0.000 1.218 665 Y CB 1.043 39.521 38.460 0.029 0.000 1.137 665 Y HN 0.438 nan 8.280 nan 0.000 0.577 666 P HA 0.034 nan 4.420 nan 0.000 0.266 666 P C -0.384 176.945 177.300 0.048 0.000 1.195 666 P CA 0.003 63.158 63.100 0.092 0.000 0.768 666 P CB 0.985 32.729 31.700 0.073 0.000 0.838 667 R N 1.147 121.639 120.500 -0.013 0.000 2.441 667 R HA 0.444 4.783 4.340 -0.002 0.000 0.284 667 R C 0.338 176.399 176.300 -0.399 0.000 1.070 667 R CA -0.107 55.817 56.100 -0.294 0.000 1.047 667 R CB 0.485 30.458 30.300 -0.544 0.000 1.016 667 R HN 0.402 nan 8.270 nan 0.000 0.477 668 T N 3.409 117.659 114.554 -0.507 0.000 2.797 668 T HA 0.500 4.849 4.350 -0.002 0.000 0.279 668 T C -0.929 173.351 174.700 -0.701 0.000 0.991 668 T CA -0.373 61.489 62.100 -0.398 0.000 0.979 668 T CB 0.480 69.273 68.868 -0.126 0.000 0.943 668 T HN 0.227 nan 8.240 nan 0.000 0.444 669 F N 2.429 122.162 119.950 -0.362 0.000 2.561 669 F HA 0.672 5.199 4.527 -0.001 0.000 0.321 669 F C -0.270 175.450 175.800 -0.133 0.000 1.065 669 F CA -1.187 56.617 58.000 -0.326 0.000 0.934 669 F CB 1.453 40.080 39.000 -0.621 0.000 1.215 669 F HN 0.595 nan 8.300 nan 0.000 0.471 670 Y N 0.637 120.873 120.300 -0.108 0.000 2.576 670 Y HA 0.934 5.483 4.550 -0.002 0.000 0.346 670 Y C -1.473 174.270 175.900 -0.263 0.000 1.018 670 Y CA -1.829 56.027 58.100 -0.408 0.000 1.050 670 Y CB 1.510 39.368 38.460 -1.003 0.000 1.280 670 Y HN 0.821 nan 8.280 nan 0.000 0.474 671 A N 3.064 125.448 122.820 -0.726 0.000 2.574 671 A HA 0.794 5.113 4.320 -0.002 0.000 0.297 671 A C -1.514 175.691 177.584 -0.632 0.000 1.062 671 A CA -1.184 50.279 52.037 -0.957 0.000 0.686 671 A CB 1.668 19.839 19.000 -1.382 0.000 1.285 671 A HN 0.851 nan 8.150 nan 0.000 0.403 672 R N 0.276 120.446 120.500 -0.549 0.000 2.460 672 R HA 0.714 5.053 4.340 -0.002 0.000 0.303 672 R C -1.340 174.772 176.300 -0.314 0.000 0.968 672 R CA -0.513 55.399 56.100 -0.313 0.000 0.889 672 R CB 1.874 32.044 30.300 -0.216 0.000 1.123 672 R HN 0.667 nan 8.270 nan 0.000 0.455 673 L N 2.805 123.884 121.223 -0.239 0.000 2.438 673 L HA 0.377 4.716 4.340 -0.002 0.000 0.270 673 L C -1.101 175.673 176.870 -0.160 0.000 0.972 673 L CA -0.698 54.004 54.840 -0.230 0.000 0.831 673 L CB 1.901 43.796 42.059 -0.274 0.000 1.273 673 L HN 0.633 nan 8.230 nan 0.000 0.405 674 N N 3.710 122.334 118.700 -0.126 0.000 2.442 674 N HA 0.051 4.790 4.740 -0.002 0.000 0.265 674 N C 0.989 176.504 175.510 0.008 0.000 1.138 674 N CA 0.070 53.082 53.050 -0.065 0.000 0.956 674 N CB 1.925 40.378 38.487 -0.058 0.000 1.067 674 N HN 0.693 nan 8.380 nan 0.000 0.474 675 V N 1.915 121.862 119.914 0.055 0.000 2.809 675 V HA -0.094 4.025 4.120 -0.002 0.000 0.256 675 V C 1.297 177.520 176.094 0.216 0.000 1.080 675 V CA 1.431 63.862 62.300 0.219 0.000 1.102 675 V CB -0.676 31.282 31.823 0.225 0.000 0.705 675 V HN 0.609 nan 8.190 nan 0.000 0.475 676 N N 1.029 119.793 118.700 0.106 0.000 2.300 676 N HA -0.049 4.690 4.740 -0.002 0.000 0.179 676 N C 1.678 177.247 175.510 0.097 0.000 1.016 676 N CA 1.054 54.153 53.050 0.082 0.000 0.876 676 N CB -0.262 38.247 38.487 0.036 0.000 0.979 676 N HN 0.442 nan 8.380 nan 0.000 0.432 677 N N 0.359 119.105 118.700 0.077 0.000 2.331 677 N HA -0.159 4.580 4.740 -0.002 0.000 0.180 677 N C -0.149 175.430 175.510 0.115 0.000 1.019 677 N CA 0.319 53.401 53.050 0.054 0.000 0.881 677 N CB -0.151 38.326 38.487 -0.016 0.000 0.972 677 N HN 0.368 nan 8.380 nan 0.000 0.435 678 W N 2.305 123.557 121.300 -0.080 0.000 7.223 678 W HA -0.268 4.391 4.660 -0.002 0.000 0.419 678 W C -0.589 175.857 176.519 -0.121 0.000 1.661 678 W CA 0.485 57.773 57.345 -0.095 0.000 1.173 678 W CB -1.237 28.186 29.460 -0.062 0.000 2.887 678 W HN 0.085 nan 8.180 nan 0.000 1.606 679 N N 1.161 119.667 118.700 -0.322 0.000 2.493 679 N HA 0.417 5.156 4.740 -0.002 0.000 0.279 679 N C -0.167 175.122 175.510 -0.368 0.000 1.082 679 N CA 0.352 53.198 53.050 -0.339 0.000 0.963 679 N CB 1.412 39.801 38.487 -0.162 0.000 1.627 679 N HN 0.011 nan 8.380 nan 0.000 0.499 680 A N 2.416 124.975 122.820 -0.435 0.000 2.348 680 A HA 0.165 4.484 4.320 -0.002 0.000 0.224 680 A C 0.982 178.428 177.584 -0.230 0.000 1.227 680 A CA 0.123 51.925 52.037 -0.391 0.000 0.885 680 A CB 0.036 18.682 19.000 -0.590 0.000 0.933 680 A HN 0.666 nan 8.150 nan 0.000 0.506 681 D N 1.199 121.482 120.400 -0.195 0.000 2.172 681 D HA -0.136 4.503 4.640 -0.002 0.000 0.196 681 D C 0.198 176.448 176.300 -0.083 0.000 0.999 681 D CA 1.352 55.275 54.000 -0.128 0.000 0.856 681 D CB 0.003 40.739 40.800 -0.107 0.000 0.934 681 D HN 0.415 nan 8.370 nan 0.000 0.453 682 D N -0.061 120.280 120.400 -0.097 0.000 2.559 682 D HA 0.119 4.758 4.640 -0.002 0.000 0.234 682 D C 0.595 176.825 176.300 -0.117 0.000 1.226 682 D CA -0.379 53.581 54.000 -0.068 0.000 0.830 682 D CB 0.391 41.154 40.800 -0.062 0.000 1.028 682 D HN 0.241 nan 8.370 nan 0.000 0.492 683 I N 1.506 121.982 120.570 -0.156 0.000 2.775 683 I HA -0.120 4.049 4.170 -0.002 0.000 0.290 683 I C -0.049 175.883 176.117 -0.308 0.000 1.203 683 I CA 0.464 61.584 61.300 -0.300 0.000 1.433 683 I CB 0.464 38.254 38.000 -0.351 0.000 1.354 683 I HN -0.108 nan 8.210 nan 0.000 0.579 684 E N 7.144 127.057 120.200 -0.479 0.000 2.102 684 E HA 0.181 4.529 4.350 -0.002 0.000 0.263 684 E C -1.712 174.587 176.600 -0.502 0.000 0.894 684 E CA -0.416 55.683 56.400 -0.501 0.000 0.746 684 E CB 0.668 29.765 29.700 -1.004 0.000 1.129 684 E HN 0.500 nan 8.360 nan 0.000 0.416 685 W N 2.830 124.050 121.300 -0.135 0.000 2.335 685 W HA 0.273 4.932 4.660 -0.002 0.000 0.306 685 W C -0.394 176.088 176.519 -0.062 0.000 1.216 685 W CA -0.642 56.571 57.345 -0.221 0.000 1.237 685 W CB 0.868 30.064 29.460 -0.440 0.000 1.243 685 W HN 0.212 nan 8.180 nan 0.000 0.493 686 V N 4.250 124.205 119.914 0.068 0.000 2.334 686 V HA 0.098 4.217 4.120 -0.002 0.000 0.281 686 V C 0.039 176.136 176.094 0.006 0.000 1.016 686 V CA -1.186 61.125 62.300 0.018 0.000 0.832 686 V CB 0.914 32.658 31.823 -0.132 0.000 0.999 686 V HN 0.435 nan 8.190 nan 0.000 0.439 687 N N 4.379 122.936 118.700 -0.237 0.000 2.427 687 N HA 0.166 4.905 4.740 -0.002 0.000 0.269 687 N C 0.699 176.052 175.510 -0.261 0.000 1.235 687 N CA -0.012 52.668 53.050 -0.617 0.000 0.934 687 N CB 0.563 38.532 38.487 -0.863 0.000 1.121 687 N HN 0.738 nan 8.380 nan 0.000 0.480 688 I N -0.271 120.159 120.570 -0.235 0.000 3.939 688 I HA 0.327 4.496 4.170 -0.002 0.000 0.313 688 I C 0.634 176.720 176.117 -0.052 0.000 1.274 688 I CA -0.185 61.041 61.300 -0.123 0.000 1.301 688 I CB 0.325 38.154 38.000 -0.285 0.000 1.105 688 I HN 0.360 nan 8.210 nan 0.000 0.427 689 T N 0.114 114.612 114.554 -0.094 0.000 2.885 689 T HA 0.364 4.713 4.350 -0.002 0.000 0.322 689 T C -2.069 172.616 174.700 -0.025 0.000 1.387 689 T CA -0.587 61.531 62.100 0.030 0.000 1.041 689 T CB 1.985 70.968 68.868 0.190 0.000 1.287 689 T HN 0.059 nan 8.240 nan 0.000 0.491 690 D N 2.374 122.787 120.400 0.021 0.000 2.350 690 D HA 0.659 5.298 4.640 -0.002 0.000 0.245 690 D C -0.297 176.035 176.300 0.053 0.000 1.036 690 D CA -0.278 53.744 54.000 0.037 0.000 0.848 690 D CB 2.083 42.932 40.800 0.082 0.000 1.307 690 D HN 0.372 nan 8.370 nan 0.000 0.469 691 Q N 0.259 120.077 119.800 0.031 0.000 2.427 691 Q HA 0.644 4.983 4.340 -0.002 0.000 0.232 691 Q C -0.425 175.499 176.000 -0.127 0.000 1.018 691 Q CA -0.618 55.128 55.803 -0.094 0.000 0.965 691 Q CB 1.651 30.330 28.738 -0.097 0.000 1.232 691 Q HN 0.397 nan 8.270 nan 0.000 0.510 692 I N 0.893 121.290 120.570 -0.288 0.000 2.404 692 I HA 0.305 4.474 4.170 -0.002 0.000 0.293 692 I C -1.173 174.779 176.117 -0.275 0.000 0.992 692 I CA -0.980 60.030 61.300 -0.483 0.000 1.149 692 I CB 1.237 38.816 38.000 -0.701 0.000 1.315 692 I HN 0.537 nan 8.210 nan 0.000 0.446 693 Y N 5.988 126.080 120.300 -0.346 0.000 2.331 693 Y HA 0.191 4.740 4.550 -0.002 0.000 0.338 693 Y C 1.155 176.914 175.900 -0.235 0.000 0.976 693 Y CA -0.225 57.739 58.100 -0.225 0.000 1.137 693 Y CB 1.276 39.659 38.460 -0.129 0.000 1.172 693 Y HN 0.593 nan 8.280 nan 0.000 0.478 694 Q N 4.435 123.809 119.800 -0.710 0.000 2.050 694 Q HA -0.025 4.314 4.340 -0.002 0.000 0.202 694 Q C 1.469 177.074 176.000 -0.660 0.000 0.980 694 Q CA 2.234 57.681 55.803 -0.592 0.000 0.840 694 Q CB -0.299 28.184 28.738 -0.424 0.000 0.898 694 Q HN 1.269 nan 8.270 nan 0.000 0.424 695 G N -1.751 106.354 108.800 -1.158 0.000 2.195 695 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.246 695 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.246 695 G C 0.843 175.628 174.900 -0.192 0.000 0.984 695 G CA 0.676 45.376 45.100 -0.666 0.000 0.633 695 G HN 0.584 nan 8.290 nan 0.000 0.525 696 G N 0.226 108.918 108.800 -0.180 0.000 2.484 696 G HA2 0.409 4.368 3.960 -0.002 0.000 0.218 696 G HA3 0.409 4.368 3.960 -0.002 0.000 0.218 696 G C 0.875 175.887 174.900 0.187 0.000 1.130 696 G CA 1.255 46.368 45.100 0.022 0.000 0.784 696 G HN 1.494 nan 8.290 nan 0.000 0.543 697 I N -4.468 116.149 120.570 0.080 0.000 3.174 697 I HA 0.535 4.704 4.170 -0.002 0.000 0.313 697 I C 1.068 177.149 176.117 -0.060 0.000 1.155 697 I CA -1.129 60.269 61.300 0.164 0.000 0.977 697 I CB 1.833 39.887 38.000 0.089 0.000 1.248 697 I HN -0.211 nan 8.210 nan 0.000 0.453 698 V N 2.582 122.388 119.914 -0.180 0.000 2.343 698 V HA -0.135 3.984 4.120 -0.002 0.000 0.247 698 V C 1.086 177.088 176.094 -0.153 0.000 1.051 698 V CA 1.664 63.714 62.300 -0.416 0.000 1.036 698 V CB -0.828 30.832 31.823 -0.271 0.000 0.654 698 V HN 0.888 nan 8.190 nan 0.000 0.451 699 N N 0.380 118.995 118.700 -0.141 0.000 2.416 699 N HA 0.208 4.947 4.740 -0.002 0.000 0.246 699 N C -0.446 175.076 175.510 0.020 0.000 1.260 699 N CA 0.586 53.464 53.050 -0.288 0.000 0.897 699 N CB 0.718 38.691 38.487 -0.858 0.000 1.110 699 N HN 0.332 nan 8.380 nan 0.000 0.439 700 S N -0.582 115.170 115.700 0.087 0.000 2.521 700 S HA 0.576 5.045 4.470 -0.002 0.000 0.295 700 S C 0.642 175.472 174.600 0.383 0.000 1.098 700 S CA -0.823 57.545 58.200 0.281 0.000 0.999 700 S CB 1.292 64.555 63.200 0.105 0.000 1.034 700 S HN 0.642 nan 8.310 nan 0.000 0.483 701 G N 2.073 111.033 108.800 0.266 0.000 3.088 701 G HA2 0.249 4.208 3.960 -0.002 0.000 0.217 701 G HA3 0.249 4.208 3.960 -0.002 0.000 0.217 701 G C 0.513 175.387 174.900 -0.042 0.000 1.159 701 G CA 0.438 45.573 45.100 0.059 0.000 0.760 701 G HN 1.047 nan 8.290 nan 0.000 0.550 702 V N -0.536 119.408 119.914 0.051 0.000 2.715 702 V HA 0.686 4.805 4.120 -0.002 0.000 0.299 702 V C 0.976 177.165 176.094 0.159 0.000 1.054 702 V CA 0.578 62.921 62.300 0.071 0.000 1.077 702 V CB 0.737 32.611 31.823 0.085 0.000 0.972 702 V HN 1.329 nan 8.190 nan 0.000 0.484 703 G N 3.119 112.087 108.800 0.279 0.000 2.509 703 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.256 703 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.256 703 G C 0.438 175.517 174.900 0.298 0.000 1.152 703 G CA 0.623 45.957 45.100 0.389 0.000 0.951 703 G HN 2.529 nan 8.290 nan 0.000 0.559 704 V N -2.453 117.653 119.914 0.318 0.000 5.746 704 V HA 0.124 4.243 4.120 -0.002 0.000 0.220 704 V C 1.234 177.530 176.094 0.337 0.000 0.688 704 V CA 1.938 64.438 62.300 0.333 0.000 0.550 704 V CB -2.030 29.994 31.823 0.336 0.000 0.219 704 V HN 2.507 nan 8.190 nan 0.000 0.512 705 G N -0.050 108.986 108.800 0.392 0.000 2.890 705 G HA2 0.783 4.742 3.960 -0.002 0.000 0.189 705 G HA3 0.783 4.742 3.960 -0.002 0.000 0.189 705 G C -0.275 174.836 174.900 0.353 0.000 1.342 705 G CA -0.212 45.072 45.100 0.308 0.000 1.026 705 G HN 1.560 nan 8.290 nan 0.000 0.579 706 S N -2.639 113.253 115.700 0.320 0.000 2.565 706 S HA 0.594 5.063 4.470 -0.002 0.000 0.269 706 S C -1.723 173.068 174.600 0.318 0.000 1.153 706 S CA -0.462 57.914 58.200 0.294 0.000 0.835 706 S CB 1.807 65.134 63.200 0.211 0.000 1.122 706 S HN 0.718 nan 8.310 nan 0.000 0.462 707 V N 3.048 123.132 119.914 0.283 0.000 2.760 707 V HA 0.822 4.940 4.120 -0.002 0.000 0.309 707 V C -0.500 175.740 176.094 0.243 0.000 1.077 707 V CA -0.472 61.994 62.300 0.277 0.000 0.910 707 V CB 1.628 33.648 31.823 0.328 0.000 1.008 707 V HN 1.005 nan 8.190 nan 0.000 0.424 708 V N 2.551 122.624 119.914 0.266 0.000 3.078 708 V HA 0.864 4.983 4.120 -0.002 0.000 0.311 708 V C -1.096 175.198 176.094 0.334 0.000 1.138 708 V CA -0.801 61.654 62.300 0.258 0.000 1.007 708 V CB 2.200 34.130 31.823 0.179 0.000 1.045 708 V HN 0.487 nan 8.190 nan 0.000 0.432 709 V N 2.417 122.512 119.914 0.302 0.000 2.459 709 V HA 0.626 4.745 4.120 -0.002 0.000 0.295 709 V C -0.188 176.075 176.094 0.281 0.000 1.029 709 V CA -0.485 62.012 62.300 0.329 0.000 0.874 709 V CB 1.635 33.622 31.823 0.273 0.000 0.985 709 V HN 1.058 nan 8.190 nan 0.000 0.438 710 K N 4.193 124.806 120.400 0.354 0.000 2.507 710 K HA 0.407 4.726 4.320 -0.002 0.000 0.252 710 K C -0.360 176.405 176.600 0.274 0.000 0.943 710 K CA -0.421 56.010 56.287 0.240 0.000 0.808 710 K CB 1.292 33.854 32.500 0.104 0.000 1.142 710 K HN 0.798 nan 8.250 nan 0.000 0.426 711 D N 1.796 122.304 120.400 0.179 0.000 3.927 711 D HA -0.307 4.332 4.640 -0.002 0.000 0.142 711 D C 0.349 176.729 176.300 0.133 0.000 0.830 711 D CA 2.027 56.116 54.000 0.149 0.000 1.091 711 D CB -0.644 40.251 40.800 0.158 0.000 0.495 711 D HN 0.897 nan 8.370 nan 0.000 0.489 712 N N 0.812 119.576 118.700 0.106 0.000 2.273 712 N HA 0.060 4.799 4.740 -0.002 0.000 0.231 712 N C -0.685 174.645 175.510 -0.299 0.000 1.134 712 N CA 0.019 53.019 53.050 -0.083 0.000 0.856 712 N CB 0.134 38.519 38.487 -0.169 0.000 1.068 712 N HN 0.391 nan 8.380 nan 0.000 0.510 713 Y N 0.229 120.568 120.300 0.065 0.000 2.524 713 Y HA 0.571 5.120 4.550 -0.002 0.000 0.344 713 Y C -0.364 175.551 175.900 0.025 0.000 1.012 713 Y CA -1.083 56.986 58.100 -0.051 0.000 1.068 713 Y CB 2.171 40.474 38.460 -0.261 0.000 1.249 713 Y HN -0.111 nan 8.280 nan 0.000 0.468 714 I N 2.194 122.816 120.570 0.087 0.000 2.474 714 I HA 0.470 4.639 4.170 -0.002 0.000 0.294 714 I C -1.741 174.396 176.117 0.033 0.000 1.005 714 I CA -0.737 60.684 61.300 0.203 0.000 1.113 714 I CB 1.103 39.263 38.000 0.267 0.000 1.289 714 I HN 0.552 nan 8.210 nan 0.000 0.436 715 Y N 6.552 126.939 120.300 0.146 0.000 2.350 715 Y HA 0.365 4.913 4.550 -0.002 0.000 0.338 715 Y C -1.139 174.773 175.900 0.020 0.000 0.961 715 Y CA -0.705 57.454 58.100 0.099 0.000 1.100 715 Y CB 1.559 40.090 38.460 0.119 0.000 1.179 715 Y HN 0.424 nan 8.280 nan 0.000 0.454 716 Y N 4.468 124.680 120.300 -0.147 0.000 2.356 716 Y HA 0.600 5.149 4.550 -0.002 0.000 0.334 716 Y C -1.266 174.733 175.900 0.165 0.000 0.958 716 Y CA -1.949 55.981 58.100 -0.282 0.000 1.196 716 Y CB 0.762 38.573 38.460 -1.081 0.000 1.137 716 Y HN 0.660 nan 8.280 nan 0.000 0.485 717 M N 8.850 128.445 119.600 -0.009 0.000 2.113 717 M HA 0.465 4.944 4.480 -0.002 0.000 0.352 717 M C -1.214 175.036 176.300 -0.084 0.000 1.170 717 M CA -0.129 55.146 55.300 -0.042 0.000 1.053 717 M CB 0.593 33.163 32.600 -0.050 0.000 1.601 717 M HN 0.576 nan 8.290 nan 0.000 0.459 718 F N -0.220 119.454 119.950 -0.460 0.000 2.741 718 F HA 0.937 5.463 4.527 -0.002 0.000 0.313 718 F C -0.145 175.537 175.800 -0.197 0.000 1.153 718 F CA -1.535 56.233 58.000 -0.387 0.000 0.931 718 F CB 0.718 39.301 39.000 -0.694 0.000 1.335 718 F HN 0.531 nan 8.300 nan 0.000 0.460 719 G N -0.550 108.150 108.800 -0.166 0.000 2.476 719 G HA2 0.588 4.547 3.960 -0.002 0.000 0.286 719 G HA3 0.588 4.547 3.960 -0.002 0.000 0.286 719 G C -0.729 174.045 174.900 -0.210 0.000 1.177 719 G CA -0.493 44.467 45.100 -0.234 0.000 0.870 719 G HN 1.293 nan 8.290 nan 0.000 0.528 720 G N -0.413 108.310 108.800 -0.127 0.000 2.720 720 G HA2 0.586 4.545 3.960 -0.002 0.000 0.295 720 G HA3 0.586 4.545 3.960 -0.002 0.000 0.295 720 G C -0.981 173.859 174.900 -0.100 0.000 1.437 720 G CA -0.648 44.349 45.100 -0.173 0.000 0.886 720 G HN 0.582 nan 8.290 nan 0.000 0.509 721 E N -0.679 119.414 120.200 -0.178 0.000 2.405 721 E HA 0.589 4.938 4.350 -0.002 0.000 0.249 721 E C -0.638 175.806 176.600 -0.260 0.000 1.028 721 E CA -0.737 55.538 56.400 -0.208 0.000 0.897 721 E CB 1.507 31.065 29.700 -0.236 0.000 1.262 721 E HN 0.651 nan 8.360 nan 0.000 0.442 722 D N -1.846 118.382 120.400 -0.287 0.000 2.727 722 D HA 0.181 4.820 4.640 -0.002 0.000 0.264 722 D C 0.361 176.350 176.300 -0.519 0.000 1.101 722 D CA -0.540 53.216 54.000 -0.407 0.000 1.122 722 D CB 0.244 40.875 40.800 -0.283 0.000 1.390 722 D HN 0.335 nan 8.370 nan 0.000 0.606 723 H N -1.286 117.511 119.070 -0.455 0.000 2.547 723 H HA 0.167 4.722 4.556 -0.002 0.000 0.266 723 H C -0.226 174.893 175.328 -0.349 0.000 0.988 723 H CA 0.061 55.866 56.048 -0.406 0.000 1.147 723 H CB -0.254 29.288 29.762 -0.367 0.000 1.365 723 H HN 0.195 nan 8.280 nan 0.000 0.589 724 F N 2.002 121.881 119.950 -0.118 0.000 2.438 724 F HA 0.079 4.605 4.527 -0.002 0.000 0.360 724 F C 1.222 176.780 175.800 -0.403 0.000 1.118 724 F CA -0.890 56.989 58.000 -0.202 0.000 1.164 724 F CB -0.004 38.903 39.000 -0.155 0.000 1.131 724 F HN -0.022 nan 8.300 nan 0.000 0.527 725 N N 6.096 124.506 118.700 -0.484 0.000 2.492 725 N HA 0.046 4.785 4.740 -0.002 0.000 0.262 725 N C -1.562 173.277 175.510 -1.118 0.000 1.202 725 N CA -1.222 51.291 53.050 -0.895 0.000 0.926 725 N CB 1.372 38.974 38.487 -1.476 0.000 1.078 725 N HN 0.196 nan 8.380 nan 0.000 0.454 726 P HA -0.030 nan 4.420 nan 0.000 0.233 726 P C -0.499 176.643 177.300 -0.263 0.000 1.167 726 P CA 0.656 63.512 63.100 -0.407 0.000 0.770 726 P CB -0.104 31.564 31.700 -0.055 0.000 0.837 727 W N -1.762 119.542 121.300 0.006 0.000 4.034 727 W HA -0.194 4.465 4.660 -0.002 0.000 0.345 727 W C 1.083 177.588 176.519 -0.024 0.000 1.308 727 W CA 0.109 57.459 57.345 0.009 0.000 0.740 727 W CB -3.096 26.363 29.460 -0.003 0.000 2.404 727 W HN -0.082 nan 8.180 nan 0.000 1.353 728 T N -1.230 113.362 114.554 0.062 0.000 2.708 728 T HA -0.214 4.135 4.350 -0.002 0.000 0.266 728 T C 0.449 175.013 174.700 -0.227 0.000 1.037 728 T CA 1.493 63.506 62.100 -0.145 0.000 1.146 728 T CB -0.257 68.403 68.868 -0.346 0.000 0.865 728 T HN 0.169 nan 8.240 nan 0.000 0.435 729 Y N 1.405 121.826 120.300 0.201 0.000 2.676 729 Y HA 0.557 5.106 4.550 -0.002 0.000 0.338 729 Y C 0.989 177.027 175.900 0.230 0.000 1.057 729 Y CA -0.534 57.675 58.100 0.181 0.000 1.314 729 Y CB 0.506 39.061 38.460 0.159 0.000 1.164 729 Y HN 0.317 nan 8.280 nan 0.000 0.509 730 G N 1.771 110.739 108.800 0.281 0.000 2.398 730 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.251 730 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.251 730 G C -0.795 174.172 174.900 0.111 0.000 1.277 730 G CA -0.228 44.989 45.100 0.196 0.000 0.927 730 G HN 0.428 nan 8.290 nan 0.000 0.477 731 D N -0.709 119.714 120.400 0.037 0.000 2.340 731 D HA 0.067 4.706 4.640 -0.002 0.000 0.220 731 D C 0.629 176.970 176.300 0.067 0.000 1.039 731 D CA 0.447 54.454 54.000 0.012 0.000 0.866 731 D CB -0.013 40.741 40.800 -0.077 0.000 0.913 731 D HN 0.375 nan 8.370 nan 0.000 0.523 732 N N 0.147 118.927 118.700 0.134 0.000 2.644 732 N HA 0.030 4.769 4.740 -0.002 0.000 0.313 732 N C 0.607 176.177 175.510 0.099 0.000 1.863 732 N CA 0.067 53.190 53.050 0.122 0.000 0.918 732 N CB 0.554 39.130 38.487 0.147 0.000 1.320 732 N HN 0.111 nan 8.380 nan 0.000 0.490 733 S N -0.862 114.884 115.700 0.075 0.000 2.442 733 S HA -0.126 4.342 4.470 -0.002 0.000 0.236 733 S C 1.909 176.540 174.600 0.052 0.000 1.007 733 S CA 0.815 59.041 58.200 0.043 0.000 0.965 733 S CB -0.054 63.177 63.200 0.051 0.000 0.773 733 S HN 0.397 nan 8.310 nan 0.000 0.504 734 A N 1.360 124.221 122.820 0.068 0.000 2.168 734 A HA 0.193 4.512 4.320 -0.002 0.000 0.215 734 A C 1.254 178.900 177.584 0.102 0.000 1.152 734 A CA 0.869 52.951 52.037 0.076 0.000 0.716 734 A CB -0.686 18.360 19.000 0.076 0.000 0.794 734 A HN 0.529 nan 8.150 nan 0.000 0.465 735 K N -0.695 119.779 120.400 0.125 0.000 3.209 735 K HA -0.169 4.150 4.320 -0.002 0.000 0.289 735 K C -0.455 176.279 176.600 0.223 0.000 1.191 735 K CA 0.772 57.195 56.287 0.227 0.000 0.851 735 K CB -1.417 31.216 32.500 0.223 0.000 1.242 735 K HN 0.632 nan 8.250 nan 0.000 0.480 736 D N 0.340 120.804 120.400 0.107 0.000 2.451 736 D HA -0.018 4.621 4.640 -0.002 0.000 0.254 736 D C -1.436 174.794 176.300 -0.116 0.000 1.204 736 D CA -1.576 52.455 54.000 0.052 0.000 0.896 736 D CB 1.003 41.848 40.800 0.075 0.000 1.136 736 D HN 0.001 nan 8.370 nan 0.000 0.499 737 P HA -0.062 nan 4.420 nan 0.000 0.220 737 P C 0.581 177.448 177.300 -0.721 0.000 1.148 737 P CA 0.856 63.553 63.100 -0.673 0.000 0.803 737 P CB 0.034 30.968 31.700 -1.277 0.000 0.782 738 F N -0.718 119.172 119.950 -0.101 0.000 2.727 738 F HA 0.163 4.689 4.527 -0.002 0.000 0.302 738 F C 0.996 176.772 175.800 -0.041 0.000 1.097 738 F CA -0.085 57.872 58.000 -0.071 0.000 1.330 738 F CB -0.487 38.490 39.000 -0.038 0.000 1.084 738 F HN -0.297 nan 8.300 nan 0.000 0.578 739 K N 0.442 120.867 120.400 0.041 0.000 2.172 739 K HA 0.399 4.718 4.320 -0.002 0.000 0.276 739 K C 0.902 177.516 176.600 0.022 0.000 1.013 739 K CA 0.177 56.492 56.287 0.047 0.000 0.913 739 K CB 1.690 34.224 32.500 0.056 0.000 1.055 739 K HN 0.103 nan 8.250 nan 0.000 0.461 740 S N 2.038 117.763 115.700 0.042 0.000 3.949 740 S HA -0.229 4.240 4.470 -0.002 0.000 0.626 740 S C 0.317 174.887 174.600 -0.050 0.000 2.168 740 S CA 1.566 59.797 58.200 0.051 0.000 4.124 740 S CB -1.025 62.311 63.200 0.227 0.000 0.220 740 S HN 0.845 nan 8.310 nan 0.000 0.750 741 D N 3.017 123.353 120.400 -0.106 0.000 2.325 741 D HA 0.368 5.007 4.640 -0.002 0.000 0.225 741 D C 1.404 177.566 176.300 -0.230 0.000 1.096 741 D CA 1.099 54.950 54.000 -0.248 0.000 0.844 741 D CB -0.414 40.095 40.800 -0.485 0.000 0.925 741 D HN 1.019 nan 8.370 nan 0.000 0.513 742 G N 1.367 110.012 108.800 -0.258 0.000 2.594 742 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.297 742 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.297 742 G C -0.414 174.185 174.900 -0.502 0.000 1.273 742 G CA -0.084 44.754 45.100 -0.437 0.000 0.974 742 G HN 0.500 nan 8.290 nan 0.000 0.552 743 H N 2.112 121.108 119.070 -0.123 0.000 2.488 743 H HA 0.443 4.998 4.556 -0.002 0.000 0.322 743 H C -1.106 174.114 175.328 -0.180 0.000 1.078 743 H CA -1.249 54.728 56.048 -0.118 0.000 1.260 743 H CB 1.858 31.612 29.762 -0.013 0.000 1.425 743 H HN 0.316 nan 8.280 nan 0.000 0.471 744 P HA -0.116 nan 4.420 nan 0.000 0.223 744 P C 0.516 177.688 177.300 -0.212 0.000 1.151 744 P CA 0.561 63.582 63.100 -0.132 0.000 0.787 744 P CB 0.422 32.021 31.700 -0.168 0.000 0.788 745 S N 0.527 115.993 115.700 -0.390 0.000 2.531 745 S HA 0.187 4.656 4.470 -0.002 0.000 0.279 745 S C -0.150 174.252 174.600 -0.331 0.000 1.305 745 S CA -0.047 57.875 58.200 -0.463 0.000 1.058 745 S CB -0.260 62.384 63.200 -0.927 0.000 0.899 745 S HN -0.043 nan 8.310 nan 0.000 0.493 746 D N 2.167 122.401 120.400 -0.276 0.000 2.596 746 D HA 0.354 4.993 4.640 -0.002 0.000 0.262 746 D C -0.823 175.205 176.300 -0.453 0.000 1.210 746 D CA -0.489 53.303 54.000 -0.347 0.000 0.873 746 D CB 1.379 41.974 40.800 -0.342 0.000 1.408 746 D HN 0.430 nan 8.370 nan 0.000 0.441 747 L N 1.566 122.409 121.223 -0.633 0.000 2.326 747 L HA 0.371 4.710 4.340 -0.002 0.000 0.278 747 L C -0.602 175.681 176.870 -0.979 0.000 1.092 747 L CA -0.406 54.020 54.840 -0.690 0.000 0.810 747 L CB 0.312 41.950 42.059 -0.703 0.000 1.153 747 L HN 0.286 nan 8.230 nan 0.000 0.439 748 Y N 1.079 120.944 120.300 -0.725 0.000 2.630 748 Y HA 0.546 5.095 4.550 -0.002 0.000 0.337 748 Y C -0.068 175.519 175.900 -0.522 0.000 1.051 748 Y CA -0.804 56.902 58.100 -0.657 0.000 1.121 748 Y CB 1.953 39.935 38.460 -0.796 0.000 1.299 748 Y HN 0.488 nan 8.280 nan 0.000 0.498 749 C N 1.845 121.130 119.300 -0.025 0.000 2.516 749 C HA 0.466 4.925 4.460 -0.002 0.000 0.338 749 C C -1.517 173.724 174.990 0.418 0.000 1.132 749 C CA -0.865 58.251 59.018 0.164 0.000 1.310 749 C CB -0.763 26.960 27.740 -0.029 0.000 1.898 749 C HN 0.779 nan 8.230 nan 0.000 0.452 750 Y N 5.026 125.566 120.300 0.401 0.000 2.404 750 Y HA 0.418 4.967 4.550 -0.002 0.000 0.344 750 Y C 0.435 176.421 175.900 0.144 0.000 0.995 750 Y CA 0.398 58.680 58.100 0.303 0.000 1.201 750 Y CB 0.436 39.063 38.460 0.278 0.000 1.151 750 Y HN 0.715 nan 8.280 nan 0.000 0.517 751 K N 8.270 128.578 120.400 -0.153 0.000 2.263 751 K HA 0.366 4.685 4.320 -0.002 0.000 0.272 751 K C -1.246 175.262 176.600 -0.153 0.000 1.033 751 K CA -0.637 55.488 56.287 -0.270 0.000 0.884 751 K CB 0.661 32.982 32.500 -0.298 0.000 1.107 751 K HN 0.831 nan 8.250 nan 0.000 0.460 752 M N 4.769 124.400 119.600 0.051 0.000 2.253 752 M HA 0.253 4.732 4.480 -0.002 0.000 0.314 752 M C -1.007 175.372 176.300 0.133 0.000 1.019 752 M CA -0.783 54.632 55.300 0.192 0.000 0.932 752 M CB 1.458 34.249 32.600 0.318 0.000 1.606 752 M HN 0.515 nan 8.290 nan 0.000 0.430 753 K N 3.405 123.839 120.400 0.056 0.000 2.412 753 K HA 0.127 4.446 4.320 -0.002 0.000 0.281 753 K C -0.168 176.302 176.600 -0.216 0.000 1.027 753 K CA 0.205 56.300 56.287 -0.319 0.000 0.989 753 K CB 0.606 32.949 32.500 -0.261 0.000 0.935 753 K HN 0.763 nan 8.250 nan 0.000 0.475 754 I N 2.450 122.853 120.570 -0.279 0.000 4.526 754 I HA 0.316 4.485 4.170 -0.002 0.000 0.330 754 I C 0.259 176.304 176.117 -0.120 0.000 1.323 754 I CA 0.064 61.287 61.300 -0.128 0.000 1.218 754 I CB 1.080 39.051 38.000 -0.048 0.000 1.233 754 I HN 0.770 nan 8.210 nan 0.000 0.430 755 G N 0.287 108.977 108.800 -0.183 0.000 2.608 755 G HA2 0.532 4.491 3.960 -0.002 0.000 0.291 755 G HA3 0.532 4.491 3.960 -0.002 0.000 0.291 755 G C -3.107 171.706 174.900 -0.145 0.000 1.425 755 G CA -0.891 44.134 45.100 -0.125 0.000 0.787 755 G HN -0.290 nan 8.290 nan 0.000 0.484 756 P HA 0.189 nan 4.420 nan 0.000 0.268 756 P C -1.085 176.179 177.300 -0.061 0.000 1.205 756 P CA 0.011 63.069 63.100 -0.070 0.000 0.771 756 P CB 1.111 32.787 31.700 -0.040 0.000 0.858 757 D N 2.227 122.602 120.400 -0.041 0.000 2.427 757 D HA 0.137 4.776 4.640 -0.002 0.000 0.226 757 D C -0.092 176.218 176.300 0.017 0.000 1.076 757 D CA -0.266 53.736 54.000 0.003 0.000 0.849 757 D CB -0.096 40.730 40.800 0.043 0.000 1.052 757 D HN 0.182 nan 8.370 nan 0.000 0.515 758 N N 2.268 120.979 118.700 0.019 0.000 2.295 758 N HA 0.117 4.856 4.740 -0.002 0.000 0.221 758 N C 0.019 175.543 175.510 0.024 0.000 1.129 758 N CA -0.045 53.015 53.050 0.017 0.000 0.836 758 N CB 0.691 39.185 38.487 0.012 0.000 1.040 758 N HN 0.089 nan 8.380 nan 0.000 0.494 759 R N -0.023 120.497 120.500 0.034 0.000 2.803 759 R HA 0.443 4.782 4.340 -0.002 0.000 0.276 759 R C -0.375 175.948 176.300 0.038 0.000 0.978 759 R CA -0.903 55.218 56.100 0.035 0.000 0.939 759 R CB 1.952 32.277 30.300 0.042 0.000 1.179 759 R HN -0.086 nan 8.270 nan 0.000 0.472 760 V N 1.250 121.184 119.914 0.033 0.000 3.332 760 V HA -0.085 4.034 4.120 -0.002 0.000 0.305 760 V C 0.783 176.901 176.094 0.041 0.000 1.114 760 V CA 0.508 62.828 62.300 0.033 0.000 1.194 760 V CB 1.508 33.348 31.823 0.028 0.000 1.027 760 V HN 0.774 nan 8.190 nan 0.000 0.492 761 S N 1.666 117.390 115.700 0.040 0.000 2.549 761 S HA 0.123 4.592 4.470 -0.002 0.000 0.286 761 S C 0.880 175.506 174.600 0.043 0.000 1.314 761 S CA -0.230 57.995 58.200 0.040 0.000 1.062 761 S CB 0.139 63.359 63.200 0.034 0.000 0.865 761 S HN 0.614 nan 8.310 nan 0.000 0.498 762 R N 1.853 122.373 120.500 0.033 0.000 2.312 762 R HA 0.281 4.620 4.340 -0.002 0.000 0.205 762 R C -0.288 176.036 176.300 0.041 0.000 0.904 762 R CA -0.019 56.111 56.100 0.050 0.000 1.052 762 R CB 0.039 30.356 30.300 0.029 0.000 1.014 762 R HN 0.549 nan 8.270 nan 0.000 0.503 763 D N 0.806 121.191 120.400 -0.026 0.000 2.399 763 D HA 0.096 4.735 4.640 -0.002 0.000 0.241 763 D C -0.107 176.185 176.300 -0.014 0.000 1.133 763 D CA 0.556 54.475 54.000 -0.136 0.000 0.890 763 D CB 0.541 41.289 40.800 -0.087 0.000 1.201 763 D HN 0.011 nan 8.370 nan 0.000 0.432 764 F N -1.508 118.473 119.950 0.052 0.000 2.626 764 F HA 0.510 5.036 4.527 -0.002 0.000 0.311 764 F C -0.090 175.753 175.800 0.072 0.000 1.088 764 F CA -1.453 56.575 58.000 0.048 0.000 0.949 764 F CB 1.364 40.386 39.000 0.036 0.000 1.322 764 F HN -0.044 nan 8.300 nan 0.000 0.461 765 R N 1.579 122.275 120.500 0.327 0.000 2.308 765 R HA 0.241 4.580 4.340 -0.002 0.000 0.305 765 R C -1.602 174.941 176.300 0.405 0.000 1.053 765 R CA -0.701 55.566 56.100 0.278 0.000 0.957 765 R CB 0.788 31.178 30.300 0.150 0.000 1.022 765 R HN 0.894 nan 8.270 nan 0.000 0.461 766 Y N 2.616 123.087 120.300 0.286 0.000 2.436 766 Y HA 0.277 4.826 4.550 -0.002 0.000 0.343 766 Y C 0.653 176.615 175.900 0.104 0.000 1.008 766 Y CA 0.364 58.600 58.100 0.227 0.000 1.241 766 Y CB 1.274 39.879 38.460 0.242 0.000 1.153 766 Y HN 0.795 nan 8.280 nan 0.000 0.521 767 G N 4.267 112.939 108.800 -0.215 0.000 3.528 767 G HA2 0.407 4.366 3.960 -0.002 0.000 0.266 767 G HA3 0.407 4.366 3.960 -0.002 0.000 0.266 767 G C -0.007 174.739 174.900 -0.258 0.000 1.004 767 G CA 0.266 45.284 45.100 -0.137 0.000 0.853 767 G HN 0.854 nan 8.290 nan 0.000 0.501 768 A N 0.033 122.488 122.820 -0.608 0.000 2.304 768 A HA 0.643 4.962 4.320 -0.002 0.000 0.271 768 A C 0.104 177.596 177.584 -0.152 0.000 1.091 768 A CA -0.265 51.511 52.037 -0.435 0.000 0.812 768 A CB 0.997 19.652 19.000 -0.575 0.000 1.056 768 A HN 0.275 nan 8.150 nan 0.000 0.489 769 V N 3.038 122.913 119.914 -0.064 0.000 2.470 769 V HA 0.186 4.305 4.120 -0.002 0.000 0.276 769 V C -1.965 174.167 176.094 0.064 0.000 1.040 769 V CA -0.809 61.503 62.300 0.020 0.000 1.008 769 V CB 0.567 32.385 31.823 -0.009 0.000 0.990 769 V HN 0.740 nan 8.190 nan 0.000 0.477 770 P HA 0.145 nan 4.420 nan 0.000 0.266 770 P C 0.082 177.411 177.300 0.049 0.000 1.215 770 P CA 0.321 63.526 63.100 0.174 0.000 0.763 770 P CB 0.182 31.961 31.700 0.132 0.000 0.806 771 N N 2.311 121.022 118.700 0.019 0.000 2.475 771 N HA 0.087 4.826 4.740 -0.002 0.000 0.272 771 N C 0.646 176.132 175.510 -0.040 0.000 1.482 771 N CA -0.254 52.759 53.050 -0.062 0.000 0.863 771 N CB 0.268 38.668 38.487 -0.145 0.000 1.400 771 N HN 0.046 nan 8.380 nan 0.000 0.489 772 R N 0.115 120.612 120.500 -0.005 0.000 2.123 772 R HA 0.296 4.635 4.340 -0.002 0.000 0.209 772 R C 1.961 178.250 176.300 -0.018 0.000 1.078 772 R CA 0.637 56.736 56.100 -0.000 0.000 1.028 772 R CB -0.824 29.480 30.300 0.007 0.000 0.939 772 R HN 0.171 nan 8.270 nan 0.000 0.463 773 A N 0.694 123.499 122.820 -0.025 0.000 1.872 773 A HA 0.027 4.346 4.320 -0.002 0.000 0.214 773 A C 0.735 178.285 177.584 -0.056 0.000 1.187 773 A CA 1.021 53.031 52.037 -0.044 0.000 0.614 773 A CB 0.165 19.144 19.000 -0.036 0.000 0.826 773 A HN 0.029 nan 8.150 nan 0.000 0.442 774 V N 1.228 121.117 119.914 -0.043 0.000 2.315 774 V HA 0.258 4.377 4.120 -0.002 0.000 0.265 774 V C -2.903 173.161 176.094 -0.050 0.000 1.019 774 V CA -1.567 60.711 62.300 -0.036 0.000 0.824 774 V CB 0.781 32.593 31.823 -0.018 0.000 1.072 774 V HN 0.187 nan 8.190 nan 0.000 0.448 775 P HA 0.143 nan 4.420 nan 0.000 0.264 775 P C -0.391 176.810 177.300 -0.165 0.000 1.229 775 P CA 0.462 63.508 63.100 -0.090 0.000 0.780 775 P CB 0.754 32.525 31.700 0.119 0.000 0.808 776 V N 5.670 125.331 119.914 -0.421 0.000 2.555 776 V HA 0.521 4.640 4.120 -0.002 0.000 0.302 776 V C -0.308 175.395 176.094 -0.650 0.000 1.038 776 V CA -0.326 61.772 62.300 -0.337 0.000 0.887 776 V CB 1.045 32.736 31.823 -0.219 0.000 0.991 776 V HN 0.317 nan 8.190 nan 0.000 0.434 777 F N 3.253 123.186 119.950 -0.028 0.000 2.547 777 F HA 0.565 5.091 4.527 -0.002 0.000 0.316 777 F C -0.371 175.431 175.800 0.003 0.000 1.121 777 F CA -0.695 57.331 58.000 0.044 0.000 0.911 777 F CB 1.569 40.593 39.000 0.039 0.000 1.179 777 F HN 0.274 nan 8.300 nan 0.000 0.443 778 F N 3.081 123.117 119.950 0.143 0.000 2.502 778 F HA 0.130 4.657 4.527 -0.001 0.000 0.371 778 F C 0.920 176.778 175.800 0.096 0.000 1.083 778 F CA -0.555 57.498 58.000 0.089 0.000 1.174 778 F CB 0.083 39.112 39.000 0.049 0.000 1.096 778 F HN 0.463 nan 8.300 nan 0.000 0.545 779 D N 0.634 121.130 120.400 0.161 0.000 2.393 779 D HA -0.011 4.628 4.640 -0.002 0.000 0.246 779 D C 1.252 177.621 176.300 0.114 0.000 1.275 779 D CA -0.039 54.029 54.000 0.112 0.000 0.979 779 D CB 0.055 40.888 40.800 0.055 0.000 1.101 779 D HN 0.524 nan 8.370 nan 0.000 0.505 780 T N -2.723 111.874 114.554 0.071 0.000 3.007 780 T HA -0.145 4.204 4.350 -0.002 0.000 0.270 780 T C 1.184 175.918 174.700 0.057 0.000 1.107 780 T CA 0.757 62.892 62.100 0.058 0.000 1.118 780 T CB -0.361 68.528 68.868 0.034 0.000 0.889 780 T HN 0.335 nan 8.240 nan 0.000 0.506 781 N N 0.973 119.708 118.700 0.058 0.000 2.322 781 N HA 0.211 4.950 4.740 -0.002 0.000 0.194 781 N C 1.402 176.959 175.510 0.078 0.000 1.126 781 N CA 0.525 53.607 53.050 0.053 0.000 0.845 781 N CB -0.291 38.216 38.487 0.034 0.000 0.976 781 N HN 0.636 nan 8.380 nan 0.000 0.475 782 G N -0.547 108.330 108.800 0.129 0.000 2.153 782 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.252 782 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.252 782 G C -0.258 174.776 174.900 0.224 0.000 0.994 782 G CA 0.536 45.767 45.100 0.219 0.000 0.698 782 G HN 0.195 nan 8.290 nan 0.000 0.521 783 V N 0.654 120.616 119.914 0.081 0.000 2.435 783 V HA 0.451 4.570 4.120 -0.002 0.000 0.290 783 V C 1.151 177.100 176.094 -0.242 0.000 1.030 783 V CA -1.021 61.247 62.300 -0.054 0.000 0.881 783 V CB 1.520 33.327 31.823 -0.028 0.000 0.983 783 V HN 0.407 nan 8.190 nan 0.000 0.445 784 R N 2.502 122.709 120.500 -0.489 0.000 2.486 784 R HA 0.217 4.556 4.340 -0.002 0.000 0.303 784 R C -0.163 176.004 176.300 -0.222 0.000 0.958 784 R CA 0.392 56.156 56.100 -0.560 0.000 1.077 784 R CB 0.015 30.007 30.300 -0.512 0.000 0.921 784 R HN 0.716 nan 8.270 nan 0.000 0.406 785 T N 2.629 117.115 114.554 -0.114 0.000 2.812 785 T HA 0.301 4.650 4.350 -0.002 0.000 0.282 785 T C -0.538 174.215 174.700 0.088 0.000 0.990 785 T CA -0.659 61.446 62.100 0.007 0.000 0.960 785 T CB 1.727 70.626 68.868 0.051 0.000 0.948 785 T HN 0.163 nan 8.240 nan 0.000 0.438 786 V N 6.359 126.314 119.914 0.068 0.000 2.311 786 V HA 0.281 4.400 4.120 -0.002 0.000 0.275 786 V C -1.463 174.690 176.094 0.098 0.000 1.022 786 V CA -1.339 61.021 62.300 0.100 0.000 0.830 786 V CB 1.106 32.969 31.823 0.068 0.000 1.012 786 V HN 0.761 nan 8.190 nan 0.000 0.452 787 P HA 0.212 nan 4.420 nan 0.000 0.239 787 P C 0.576 177.905 177.300 0.048 0.000 1.188 787 P CA 0.204 63.342 63.100 0.063 0.000 0.794 787 P CB 0.399 32.114 31.700 0.025 0.000 0.937 788 A N 1.862 124.720 122.820 0.062 0.000 2.445 788 A HA 0.432 4.751 4.320 -0.002 0.000 0.242 788 A C -2.022 175.570 177.584 0.013 0.000 1.075 788 A CA -0.902 51.151 52.037 0.027 0.000 0.777 788 A CB -0.943 18.068 19.000 0.018 0.000 1.013 788 A HN 0.061 nan 8.150 nan 0.000 0.493 789 P HA 0.412 nan 4.420 nan 0.000 0.271 789 P C -0.549 176.728 177.300 -0.037 0.000 1.216 789 P CA 0.360 63.454 63.100 -0.010 0.000 0.776 789 P CB 0.536 32.223 31.700 -0.022 0.000 0.881 790 M N 0.940 120.522 119.600 -0.029 0.000 2.569 790 M HA 0.349 4.828 4.480 -0.002 0.000 0.279 790 M C -0.675 175.562 176.300 -0.104 0.000 1.253 790 M CA -0.712 54.514 55.300 -0.122 0.000 0.867 790 M CB 2.894 35.380 32.600 -0.188 0.000 1.727 790 M HN 0.156 nan 8.290 nan 0.000 0.467 791 E N 1.649 121.706 120.200 -0.238 0.000 2.199 791 E HA 0.512 4.860 4.350 -0.002 0.000 0.265 791 E C -1.746 174.676 176.600 -0.296 0.000 0.882 791 E CA -0.235 56.083 56.400 -0.136 0.000 0.759 791 E CB 2.146 31.794 29.700 -0.086 0.000 1.148 791 E HN 0.419 nan 8.360 nan 0.000 0.412 792 F N 1.018 120.952 119.950 -0.027 0.000 2.402 792 F HA 0.169 4.695 4.527 -0.002 0.000 0.355 792 F C 1.553 177.342 175.800 -0.018 0.000 1.123 792 F CA -0.441 57.537 58.000 -0.036 0.000 1.021 792 F CB 1.633 40.609 39.000 -0.040 0.000 1.160 792 F HN 0.336 nan 8.300 nan 0.000 0.451 793 T N -1.067 113.551 114.554 0.106 0.000 3.014 793 T HA 0.266 4.615 4.350 -0.002 0.000 0.250 793 T C 1.009 175.751 174.700 0.071 0.000 1.060 793 T CA 0.116 62.270 62.100 0.091 0.000 1.040 793 T CB 0.010 68.938 68.868 0.100 0.000 0.971 793 T HN 0.581 nan 8.240 nan 0.000 0.497 794 G N 1.231 110.055 108.800 0.040 0.000 2.537 794 G HA2 0.430 4.389 3.960 -0.002 0.000 0.273 794 G HA3 0.430 4.389 3.960 -0.002 0.000 0.273 794 G C -0.880 174.038 174.900 0.031 0.000 1.189 794 G CA -0.638 44.467 45.100 0.009 0.000 0.881 794 G HN 0.196 nan 8.290 nan 0.000 0.535 795 D N -0.393 120.021 120.400 0.023 0.000 2.493 795 D HA 0.135 4.774 4.640 -0.002 0.000 0.240 795 D C -0.056 176.244 176.300 -0.001 0.000 1.142 795 D CA 0.318 54.329 54.000 0.018 0.000 0.872 795 D CB 1.355 42.168 40.800 0.021 0.000 1.173 795 D HN -0.094 nan 8.370 nan 0.000 0.467 796 L N 1.798 123.011 121.223 -0.017 0.000 2.317 796 L HA 0.527 4.866 4.340 -0.002 0.000 0.281 796 L C 0.626 177.463 176.870 -0.054 0.000 1.024 796 L CA -0.526 54.277 54.840 -0.061 0.000 0.810 796 L CB 1.881 43.874 42.059 -0.110 0.000 1.240 796 L HN 0.381 nan 8.230 nan 0.000 0.427 797 G N 4.935 113.697 108.800 -0.062 0.000 2.422 797 G HA2 0.643 4.602 3.960 -0.002 0.000 0.317 797 G HA3 0.643 4.602 3.960 -0.002 0.000 0.317 797 G C -1.058 173.798 174.900 -0.073 0.000 1.210 797 G CA -0.390 44.678 45.100 -0.053 0.000 0.930 797 G HN 0.451 nan 8.290 nan 0.000 0.468 798 L N 1.876 123.056 121.223 -0.072 0.000 2.319 798 L HA 0.740 5.079 4.340 -0.002 0.000 0.267 798 L C 1.121 177.956 176.870 -0.057 0.000 1.011 798 L CA -1.047 53.745 54.840 -0.080 0.000 0.818 798 L CB 2.048 44.047 42.059 -0.100 0.000 1.316 798 L HN 0.639 nan 8.230 nan 0.000 0.432 799 G N -1.442 107.332 108.800 -0.044 0.000 3.182 799 G HA2 0.080 4.039 3.960 -0.002 0.000 0.167 799 G HA3 0.080 4.039 3.960 -0.002 0.000 0.167 799 G C -0.280 174.617 174.900 -0.006 0.000 1.537 799 G CA -0.267 44.825 45.100 -0.013 0.000 1.046 799 G HN 0.631 nan 8.290 nan 0.000 0.580 800 H N -0.183 118.859 119.070 -0.046 0.000 2.964 800 H HA 0.290 4.845 4.556 -0.001 0.000 0.328 800 H C -0.958 174.342 175.328 -0.046 0.000 1.030 800 H CA 0.372 56.394 56.048 -0.044 0.000 1.445 800 H CB 0.536 30.275 29.762 -0.038 0.000 1.449 800 H HN -0.033 nan 8.280 nan 0.000 0.581 801 V N 5.559 125.183 119.914 -0.483 0.000 2.531 801 V HA 0.161 4.280 4.120 -0.002 0.000 0.301 801 V C -0.092 175.831 176.094 -0.284 0.000 1.034 801 V CA -0.698 61.447 62.300 -0.257 0.000 0.865 801 V CB 2.116 33.830 31.823 -0.182 0.000 0.995 801 V HN 0.838 nan 8.190 nan 0.000 0.424 802 T N 6.076 120.578 114.554 -0.086 0.000 2.779 802 T HA 0.548 4.897 4.350 -0.002 0.000 0.280 802 T C -0.301 174.381 174.700 -0.030 0.000 0.987 802 T CA -0.337 61.744 62.100 -0.031 0.000 0.966 802 T CB 0.977 69.879 68.868 0.057 0.000 0.933 802 T HN 0.303 nan 8.240 nan 0.000 0.442 803 I N 4.285 124.836 120.570 -0.032 0.000 2.297 803 I HA 0.290 4.459 4.170 -0.002 0.000 0.291 803 I C 0.953 177.066 176.117 -0.007 0.000 1.033 803 I CA -0.480 60.808 61.300 -0.020 0.000 1.253 803 I CB 0.240 38.227 38.000 -0.021 0.000 1.396 803 I HN 0.431 nan 8.210 nan 0.000 0.476 804 R N 3.699 124.198 120.500 -0.003 0.000 2.577 804 R HA 0.543 4.882 4.340 -0.002 0.000 0.269 804 R C 0.182 176.483 176.300 0.002 0.000 1.084 804 R CA -0.662 55.439 56.100 0.002 0.000 1.163 804 R CB 0.827 31.128 30.300 0.003 0.000 1.100 804 R HN 0.679 nan 8.270 nan 0.000 0.547 805 A N 0.909 123.730 122.820 0.003 0.000 2.546 805 A HA 0.088 4.407 4.320 -0.002 0.000 0.243 805 A C 0.935 178.521 177.584 0.002 0.000 1.063 805 A CA 0.539 52.577 52.037 0.003 0.000 0.757 805 A CB 0.053 19.055 19.000 0.002 0.000 0.991 805 A HN 0.884 nan 8.150 nan 0.000 0.503 806 S N 0.575 116.276 115.700 0.002 0.000 2.546 806 S HA 0.198 4.667 4.470 -0.002 0.000 0.282 806 S C 0.376 174.978 174.600 0.003 0.000 1.074 806 S CA 0.597 58.798 58.200 0.003 0.000 1.254 806 S CB 0.193 63.396 63.200 0.004 0.000 1.103 806 S HN 0.699 nan 8.310 nan 0.000 0.589 807 T N 1.848 116.404 114.554 0.003 0.000 2.876 807 T HA 0.701 5.050 4.350 -0.002 0.000 0.289 807 T C -0.512 174.190 174.700 0.003 0.000 1.014 807 T CA 0.122 62.224 62.100 0.004 0.000 0.986 807 T CB 1.481 70.352 68.868 0.005 0.000 1.021 807 T HN 0.533 nan 8.240 nan 0.000 0.458 808 S N 2.286 117.988 115.700 0.004 0.000 3.727 808 S HA -0.200 4.269 4.470 -0.002 0.000 0.444 808 S C 0.696 175.298 174.600 0.002 0.000 0.867 808 S CA 0.640 58.843 58.200 0.003 0.000 1.324 808 S CB -1.723 61.479 63.200 0.004 0.000 0.890 808 S HN 1.385 nan 8.310 nan 0.000 0.599 809 S N 1.085 116.786 115.700 0.002 0.000 3.581 809 S HA -0.243 4.226 4.470 -0.002 0.000 0.354 809 S C 0.433 175.033 174.600 0.001 0.000 1.059 809 S CA 1.067 59.268 58.200 0.001 0.000 1.060 809 S CB -1.577 61.623 63.200 0.001 0.000 0.908 809 S HN 1.238 nan 8.310 nan 0.000 0.475 810 N N -1.517 117.184 118.700 0.001 0.000 2.725 810 N HA -0.211 4.528 4.740 -0.002 0.000 0.249 810 N C 0.475 175.986 175.510 0.001 0.000 1.103 810 N CA 1.075 54.126 53.050 0.001 0.000 0.707 810 N CB -1.548 36.939 38.487 0.000 0.000 1.043 810 N HN 0.786 nan 8.380 nan 0.000 0.553 811 I N -0.545 120.026 120.570 0.002 0.000 2.500 811 I HA -0.108 4.061 4.170 -0.002 0.000 0.252 811 I C 1.120 177.238 176.117 0.002 0.000 1.142 811 I CA 0.829 62.130 61.300 0.002 0.000 1.451 811 I CB 0.239 38.240 38.000 0.001 0.000 1.093 811 I HN 0.267 nan 8.210 nan 0.000 0.430 812 R N -0.022 120.479 120.500 0.003 0.000 2.795 812 R HA 0.495 4.834 4.340 -0.002 0.000 0.275 812 R C -0.627 175.675 176.300 0.003 0.000 0.981 812 R CA -0.634 55.468 56.100 0.003 0.000 0.917 812 R CB 1.230 31.531 30.300 0.003 0.000 1.202 812 R HN 0.015 nan 8.270 nan 0.000 0.469 813 S N 0.233 115.935 115.700 0.003 0.000 2.586 813 S HA 0.313 4.782 4.470 -0.002 0.000 0.274 813 S C -0.356 174.246 174.600 0.003 0.000 1.281 813 S CA -0.718 57.483 58.200 0.002 0.000 1.035 813 S CB 1.302 64.503 63.200 0.001 0.000 0.962 813 S HN 0.760 nan 8.310 nan 0.000 0.512 814 E N 1.111 121.313 120.200 0.003 0.000 2.304 814 E HA 0.537 4.886 4.350 -0.002 0.000 0.277 814 E C -1.961 174.643 176.600 0.006 0.000 0.898 814 E CA -0.846 55.557 56.400 0.005 0.000 0.764 814 E CB 1.802 31.506 29.700 0.007 0.000 1.216 814 E HN 0.542 nan 8.360 nan 0.000 0.419 815 V N 4.629 124.547 119.914 0.007 0.000 2.448 815 V HA 0.463 4.582 4.120 -0.002 0.000 0.295 815 V C -0.817 175.284 176.094 0.013 0.000 1.025 815 V CA -0.841 61.464 62.300 0.008 0.000 0.859 815 V CB 1.353 33.179 31.823 0.006 0.000 0.988 815 V HN 0.613 nan 8.190 nan 0.000 0.431 816 L N 5.335 126.568 121.223 0.015 0.000 2.329 816 L HA 0.645 4.984 4.340 -0.002 0.000 0.279 816 L C -0.144 176.739 176.870 0.021 0.000 1.014 816 L CA -0.374 54.477 54.840 0.018 0.000 0.814 816 L CB 1.812 43.882 42.059 0.019 0.000 1.257 816 L HN 0.568 nan 8.230 nan 0.000 0.424 817 M N 2.831 122.447 119.600 0.025 0.000 2.227 817 M HA 0.415 4.894 4.480 -0.002 0.000 0.335 817 M C 0.005 176.321 176.300 0.027 0.000 1.053 817 M CA -0.415 54.901 55.300 0.027 0.000 0.973 817 M CB 1.914 34.535 32.600 0.036 0.000 1.623 817 M HN 0.569 nan 8.290 nan 0.000 0.434 818 E N 1.041 121.252 120.200 0.018 0.000 2.961 818 E HA 0.764 5.113 4.350 -0.002 0.000 0.254 818 E C 0.344 176.942 176.600 -0.003 0.000 1.192 818 E CA -0.317 56.092 56.400 0.015 0.000 1.069 818 E CB 1.071 30.780 29.700 0.016 0.000 1.338 818 E HN 0.861 nan 8.360 nan 0.000 0.596 819 G N 0.685 109.482 108.800 -0.006 0.000 2.741 819 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.222 819 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.222 819 G C 0.508 175.411 174.900 0.005 0.000 1.364 819 G CA 0.299 45.383 45.100 -0.028 0.000 0.866 819 G HN 0.658 nan 8.290 nan 0.000 0.555 820 E N -1.066 119.141 120.200 0.011 0.000 2.047 820 E HA 0.015 4.364 4.350 -0.002 0.000 0.191 820 E C 0.916 177.636 176.600 0.200 0.000 0.987 820 E CA 1.783 58.251 56.400 0.113 0.000 0.799 820 E CB -0.028 29.784 29.700 0.185 0.000 0.752 820 E HN 0.792 nan 8.360 nan 0.000 0.449 821 Y N -2.664 117.668 120.300 0.054 0.000 2.588 821 Y HA 0.685 5.234 4.550 -0.002 0.000 0.343 821 Y C -0.236 175.717 175.900 0.089 0.000 1.065 821 Y CA -1.059 57.082 58.100 0.068 0.000 1.038 821 Y CB 1.010 39.514 38.460 0.073 0.000 1.297 821 Y HN -0.127 nan 8.280 nan 0.000 0.467 822 G N 1.159 110.086 108.800 0.211 0.000 2.417 822 G HA2 0.552 4.511 3.960 -0.002 0.000 0.334 822 G HA3 0.552 4.511 3.960 -0.002 0.000 0.334 822 G C -2.355 172.741 174.900 0.327 0.000 1.150 822 G CA -0.797 44.393 45.100 0.150 0.000 0.923 822 G HN 0.764 nan 8.290 nan 0.000 0.485 823 F N 1.930 121.936 119.950 0.093 0.000 2.536 823 F HA 0.647 5.173 4.527 -0.002 0.000 0.322 823 F C -0.743 175.110 175.800 0.088 0.000 1.144 823 F CA -1.101 56.979 58.000 0.133 0.000 0.924 823 F CB 1.529 40.624 39.000 0.159 0.000 1.181 823 F HN 0.243 nan 8.300 nan 0.000 0.438 824 I N 6.349 126.581 120.570 -0.564 0.000 2.382 824 I HA 0.593 4.762 4.170 -0.002 0.000 0.285 824 I C 0.164 175.803 176.117 -0.796 0.000 1.007 824 I CA -0.458 60.562 61.300 -0.467 0.000 1.142 824 I CB 1.223 39.146 38.000 -0.128 0.000 1.289 824 I HN 0.750 nan 8.210 nan 0.000 0.453 825 G N 4.515 112.879 108.800 -0.727 0.000 2.949 825 G HA2 0.658 4.617 3.960 -0.002 0.000 0.285 825 G HA3 0.658 4.617 3.960 -0.002 0.000 0.285 825 G C -1.629 173.191 174.900 -0.133 0.000 1.395 825 G CA -0.577 44.226 45.100 -0.496 0.000 0.901 825 G HN 0.377 nan 8.290 nan 0.000 0.519 826 K N 0.310 120.695 120.400 -0.025 0.000 2.413 826 K HA 0.546 4.865 4.320 -0.002 0.000 0.257 826 K C 0.465 177.083 176.600 0.031 0.000 0.946 826 K CA -0.415 55.860 56.287 -0.021 0.000 0.823 826 K CB 1.350 33.818 32.500 -0.053 0.000 1.109 826 K HN 0.744 nan 8.250 nan 0.000 0.427 827 S N 3.774 119.487 115.700 0.022 0.000 2.576 827 S HA 0.212 4.681 4.470 -0.002 0.000 0.272 827 S C 0.537 175.149 174.600 0.019 0.000 1.352 827 S CA -0.563 57.656 58.200 0.032 0.000 1.021 827 S CB 0.087 63.299 63.200 0.019 0.000 0.887 827 S HN 0.567 nan 8.310 nan 0.000 0.542 828 I N 2.961 123.546 120.570 0.024 0.000 2.587 828 I HA 0.185 4.354 4.170 -0.002 0.000 0.284 828 I C -1.924 174.196 176.117 0.006 0.000 1.134 828 I CA -1.723 59.587 61.300 0.017 0.000 1.410 828 I CB 0.069 38.081 38.000 0.021 0.000 1.392 828 I HN 0.520 nan 8.210 nan 0.000 0.545 829 P HA 0.076 nan 4.420 nan 0.000 0.268 829 P C 0.545 177.843 177.300 -0.002 0.000 1.205 829 P CA -0.133 62.962 63.100 -0.008 0.000 0.771 829 P CB 0.658 32.349 31.700 -0.014 0.000 0.858 830 T N 0.096 114.647 114.554 -0.004 0.000 2.732 830 T HA -0.094 4.255 4.350 -0.002 0.000 0.261 830 T C 1.011 175.710 174.700 -0.002 0.000 1.040 830 T CA 1.493 63.593 62.100 -0.001 0.000 1.145 830 T CB -0.386 68.481 68.868 -0.002 0.000 0.866 830 T HN 0.475 nan 8.240 nan 0.000 0.427 831 D N 0.566 120.963 120.400 -0.004 0.000 2.201 831 D HA 0.031 4.670 4.640 -0.002 0.000 0.209 831 D C 1.094 177.393 176.300 -0.002 0.000 0.961 831 D CA 0.659 54.657 54.000 -0.003 0.000 0.861 831 D CB -0.011 40.786 40.800 -0.005 0.000 0.997 831 D HN 0.359 nan 8.370 nan 0.000 0.486 832 N N 0.801 119.499 118.700 -0.004 0.000 2.791 832 N HA 0.097 4.835 4.740 -0.002 0.000 0.265 832 N C -2.058 173.451 175.510 -0.001 0.000 1.580 832 N CA -1.414 51.635 53.050 -0.002 0.000 0.809 832 N CB 1.545 40.029 38.487 -0.005 0.000 1.178 832 N HN -0.228 nan 8.380 nan 0.000 0.499 833 P HA -0.137 nan 4.420 nan 0.000 0.218 833 P C 1.083 178.391 177.300 0.014 0.000 1.146 833 P CA 0.883 63.988 63.100 0.007 0.000 0.813 833 P CB 0.201 31.907 31.700 0.011 0.000 0.778 834 A N -0.101 122.730 122.820 0.018 0.000 2.216 834 A HA 0.068 4.387 4.320 -0.002 0.000 0.214 834 A C 2.250 179.856 177.584 0.037 0.000 1.160 834 A CA 1.467 53.522 52.037 0.030 0.000 0.725 834 A CB -1.404 17.612 19.000 0.027 0.000 0.784 834 A HN 0.339 nan 8.150 nan 0.000 0.472 835 G N -1.554 107.254 108.800 0.013 0.000 3.126 835 G HA2 0.154 4.113 3.960 -0.002 0.000 0.224 835 G HA3 0.154 4.113 3.960 -0.002 0.000 0.224 835 G C 0.560 175.430 174.900 -0.051 0.000 1.142 835 G CA -0.049 45.047 45.100 -0.008 0.000 0.759 835 G HN 0.550 nan 8.290 nan 0.000 0.550 836 Q N 1.453 121.236 119.800 -0.029 0.000 2.478 836 Q HA 0.094 4.433 4.340 -0.002 0.000 0.323 836 Q C 0.283 176.216 176.000 -0.111 0.000 1.087 836 Q CA 0.539 56.313 55.803 -0.050 0.000 1.056 836 Q CB 0.084 28.818 28.738 -0.007 0.000 1.018 836 Q HN 0.623 nan 8.270 nan 0.000 0.387 837 R N 2.921 123.316 120.500 -0.175 0.000 2.765 837 R HA 0.460 4.799 4.340 -0.002 0.000 0.277 837 R C -1.647 174.496 176.300 -0.261 0.000 1.028 837 R CA -0.874 55.059 56.100 -0.278 0.000 0.860 837 R CB 0.713 30.663 30.300 -0.583 0.000 1.270 837 R HN 0.443 nan 8.270 nan 0.000 0.484 838 I N 2.278 122.676 120.570 -0.287 0.000 2.406 838 I HA 0.402 4.571 4.170 -0.002 0.000 0.290 838 I C -0.223 175.608 176.117 -0.477 0.000 0.999 838 I CA -1.149 59.903 61.300 -0.413 0.000 1.124 838 I CB 2.035 39.730 38.000 -0.508 0.000 1.289 838 I HN 0.429 nan 8.210 nan 0.000 0.441 839 I N 6.121 126.416 120.570 -0.458 0.000 2.315 839 I HA 0.276 4.445 4.170 -0.002 0.000 0.291 839 I C -0.757 175.075 176.117 -0.474 0.000 1.006 839 I CA -0.254 60.845 61.300 -0.335 0.000 1.265 839 I CB 0.552 38.435 38.000 -0.196 0.000 1.387 839 I HN 0.298 nan 8.210 nan 0.000 0.475 840 F N 5.584 125.501 119.950 -0.056 0.000 2.420 840 F HA 0.491 5.017 4.527 -0.002 0.000 0.342 840 F C 0.210 175.997 175.800 -0.022 0.000 1.113 840 F CA -0.567 57.410 58.000 -0.039 0.000 1.059 840 F CB 1.416 40.397 39.000 -0.032 0.000 1.128 840 F HN 0.369 nan 8.300 nan 0.000 0.475 841 C N 2.268 121.643 119.300 0.125 0.000 2.608 841 C HA 0.606 5.065 4.460 -0.002 0.000 0.325 841 C C 1.249 176.275 174.990 0.059 0.000 1.147 841 C CA -0.443 58.617 59.018 0.071 0.000 1.359 841 C CB 0.666 28.421 27.740 0.024 0.000 1.912 841 C HN 1.041 nan 8.230 nan 0.000 0.466 842 G N 2.980 111.810 108.800 0.050 0.000 2.848 842 G HA2 0.416 4.375 3.960 -0.002 0.000 0.208 842 G HA3 0.416 4.375 3.960 -0.002 0.000 0.208 842 G C 0.643 175.556 174.900 0.021 0.000 1.152 842 G CA 0.853 45.972 45.100 0.033 0.000 0.789 842 G HN 1.148 nan 8.290 nan 0.000 0.531 843 G N -0.422 108.390 108.800 0.020 0.000 3.140 843 G HA2 0.483 4.442 3.960 -0.002 0.000 0.271 843 G HA3 0.483 4.442 3.960 -0.002 0.000 0.271 843 G C 0.446 175.353 174.900 0.011 0.000 1.370 843 G CA 0.007 45.115 45.100 0.013 0.000 1.014 843 G HN 0.217 nan 8.290 nan 0.000 0.541 844 E N -1.476 118.730 120.200 0.009 0.000 2.442 844 E HA 0.332 4.681 4.350 -0.002 0.000 0.195 844 E C 1.013 177.618 176.600 0.009 0.000 1.030 844 E CA 0.323 56.729 56.400 0.011 0.000 0.869 844 E CB 0.464 30.171 29.700 0.011 0.000 0.857 844 E HN 0.550 nan 8.360 nan 0.000 0.505 845 G N 0.177 108.980 108.800 0.004 0.000 2.733 845 G HA2 0.293 4.252 3.960 -0.002 0.000 0.288 845 G HA3 0.293 4.252 3.960 -0.002 0.000 0.288 845 G C 0.515 175.411 174.900 -0.006 0.000 1.373 845 G CA -0.105 44.995 45.100 0.000 0.000 0.895 845 G HN 0.028 nan 8.290 nan 0.000 0.479 846 T N -2.493 112.053 114.554 -0.013 0.000 2.995 846 T HA 0.053 4.402 4.350 -0.002 0.000 0.269 846 T C 1.451 176.145 174.700 -0.011 0.000 1.091 846 T CA 1.167 63.254 62.100 -0.022 0.000 1.128 846 T CB -0.070 68.781 68.868 -0.029 0.000 0.891 846 T HN 0.574 nan 8.240 nan 0.000 0.492 847 S N 1.729 117.428 115.700 -0.003 0.000 2.505 847 S HA 0.291 4.760 4.470 -0.002 0.000 0.276 847 S C 1.542 176.148 174.600 0.011 0.000 1.274 847 S CA -0.151 58.051 58.200 0.005 0.000 1.053 847 S CB 0.673 63.876 63.200 0.005 0.000 0.919 847 S HN 0.566 nan 8.310 nan 0.000 0.490 848 S N 3.675 119.386 115.700 0.019 0.000 2.500 848 S HA -0.097 4.372 4.470 -0.002 0.000 0.239 848 S C 1.676 176.288 174.600 0.021 0.000 0.989 848 S CA 1.338 59.554 58.200 0.027 0.000 0.951 848 S CB -0.761 62.463 63.200 0.040 0.000 0.759 848 S HN 0.755 nan 8.310 nan 0.000 0.523 849 T N 2.687 117.250 114.554 0.016 0.000 2.803 849 T HA -0.107 4.242 4.350 -0.002 0.000 0.269 849 T C 2.082 176.788 174.700 0.009 0.000 1.052 849 T CA 1.981 64.088 62.100 0.012 0.000 1.136 849 T CB -0.801 68.073 68.868 0.010 0.000 0.864 849 T HN 0.913 nan 8.240 nan 0.000 0.467 850 T N -1.756 112.804 114.554 0.009 0.000 3.067 850 T HA 0.447 4.796 4.350 -0.002 0.000 0.261 850 T C 0.843 175.549 174.700 0.009 0.000 1.110 850 T CA 0.532 62.637 62.100 0.008 0.000 1.113 850 T CB 0.257 69.129 68.868 0.007 0.000 0.917 850 T HN 0.468 nan 8.240 nan 0.000 0.499 851 G N -0.005 108.802 108.800 0.013 0.000 2.338 851 G HA2 0.534 4.493 3.960 -0.002 0.000 0.295 851 G HA3 0.534 4.493 3.960 -0.002 0.000 0.295 851 G C -0.971 173.942 174.900 0.022 0.000 1.461 851 G CA -0.594 44.515 45.100 0.014 0.000 0.817 851 G HN 0.491 nan 8.290 nan 0.000 0.556 852 A N -0.233 122.599 122.820 0.020 0.000 2.531 852 A HA 0.570 4.889 4.320 -0.002 0.000 0.236 852 A C 0.388 178.012 177.584 0.066 0.000 1.062 852 A CA 0.610 52.668 52.037 0.035 0.000 0.760 852 A CB 0.130 19.141 19.000 0.019 0.000 0.995 852 A HN 0.695 nan 8.150 nan 0.000 0.501 853 Q N 0.382 120.239 119.800 0.095 0.000 2.389 853 Q HA 0.651 4.990 4.340 -0.002 0.000 0.277 853 Q C -1.419 174.671 176.000 0.149 0.000 1.082 853 Q CA -0.472 55.399 55.803 0.114 0.000 0.810 853 Q CB 2.517 31.304 28.738 0.082 0.000 1.374 853 Q HN 0.700 nan 8.270 nan 0.000 0.422 854 I N 1.291 121.962 120.570 0.170 0.000 2.436 854 I HA 0.378 4.547 4.170 -0.002 0.000 0.289 854 I C -0.669 175.558 176.117 0.183 0.000 1.010 854 I CA -0.555 60.825 61.300 0.134 0.000 1.098 854 I CB 2.225 40.287 38.000 0.103 0.000 1.266 854 I HN 0.476 nan 8.210 nan 0.000 0.434 855 T N 7.223 121.823 114.554 0.077 0.000 2.791 855 T HA 0.525 4.874 4.350 -0.002 0.000 0.288 855 T C -0.230 174.520 174.700 0.083 0.000 0.999 855 T CA -0.462 61.665 62.100 0.045 0.000 0.952 855 T CB 0.809 69.680 68.868 0.005 0.000 0.938 855 T HN 0.267 nan 8.240 nan 0.000 0.444 856 L N 3.995 125.266 121.223 0.080 0.000 2.264 856 L HA 0.483 4.822 4.340 -0.002 0.000 0.289 856 L C -0.615 176.279 176.870 0.040 0.000 1.044 856 L CA -0.965 53.944 54.840 0.115 0.000 0.807 856 L CB 0.388 42.539 42.059 0.152 0.000 1.192 856 L HN 0.617 nan 8.230 nan 0.000 0.425 857 Y N 1.272 121.566 120.300 -0.009 0.000 2.313 857 Y HA 0.424 4.973 4.550 -0.002 0.000 0.332 857 Y C 1.193 177.095 175.900 0.005 0.000 1.071 857 Y CA -0.425 57.670 58.100 -0.009 0.000 1.169 857 Y CB 1.671 40.123 38.460 -0.013 0.000 1.192 857 Y HN 0.671 nan 8.280 nan 0.000 0.487 858 G N 0.799 109.664 108.800 0.109 0.000 2.634 858 G HA2 0.295 4.254 3.960 -0.002 0.000 0.255 858 G HA3 0.295 4.254 3.960 -0.002 0.000 0.255 858 G C 0.820 175.777 174.900 0.095 0.000 1.205 858 G CA -0.046 45.105 45.100 0.084 0.000 0.884 858 G HN 0.878 nan 8.290 nan 0.000 0.549 859 A N 0.534 123.398 122.820 0.072 0.000 1.972 859 A HA -0.101 4.218 4.320 -0.002 0.000 0.219 859 A C 2.113 179.728 177.584 0.052 0.000 1.169 859 A CA 1.756 53.828 52.037 0.058 0.000 0.635 859 A CB -0.434 18.594 19.000 0.047 0.000 0.810 859 A HN 0.689 nan 8.150 nan 0.000 0.446 860 N N 0.140 118.870 118.700 0.051 0.000 2.459 860 N HA -0.051 4.688 4.740 -0.002 0.000 0.181 860 N C 0.657 176.198 175.510 0.052 0.000 1.046 860 N CA 0.066 53.141 53.050 0.042 0.000 0.904 860 N CB -0.086 38.421 38.487 0.033 0.000 0.964 860 N HN 0.441 nan 8.380 nan 0.000 0.444 861 N N 0.456 119.203 118.700 0.079 0.000 2.479 861 N HA -0.016 4.723 4.740 -0.002 0.000 0.257 861 N C 0.671 176.235 175.510 0.090 0.000 1.232 861 N CA 0.380 53.497 53.050 0.111 0.000 0.920 861 N CB 0.819 39.442 38.487 0.226 0.000 1.105 861 N HN 0.029 nan 8.380 nan 0.000 0.444 862 T N 0.958 115.560 114.554 0.079 0.000 2.649 862 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 862 T C -0.040 174.675 174.700 0.025 0.000 1.036 862 T CA 1.350 63.478 62.100 0.048 0.000 1.157 862 T CB -0.168 68.727 68.868 0.045 0.000 0.861 862 T HN 0.550 nan 8.240 nan 0.000 0.445 863 D N 2.144 122.559 120.400 0.026 0.000 2.564 863 D HA 0.272 4.911 4.640 -0.002 0.000 0.226 863 D C -0.397 175.878 176.300 -0.043 0.000 1.149 863 D CA 0.033 53.982 54.000 -0.084 0.000 0.994 863 D CB 0.425 41.057 40.800 -0.280 0.000 1.029 863 D HN 0.095 nan 8.370 nan 0.000 0.517 864 S N 1.240 116.939 115.700 -0.001 0.000 2.555 864 S HA -0.060 4.409 4.470 -0.002 0.000 0.293 864 S C 0.888 175.500 174.600 0.021 0.000 1.248 864 S CA -0.053 58.165 58.200 0.030 0.000 1.096 864 S CB -0.021 63.192 63.200 0.021 0.000 0.881 864 S HN 0.433 nan 8.310 nan 0.000 0.498 865 R N 0.714 121.254 120.500 0.068 0.000 3.641 865 R HA -0.200 4.139 4.340 -0.002 0.000 0.286 865 R C 0.193 176.512 176.300 0.032 0.000 1.153 865 R CA 0.788 56.929 56.100 0.068 0.000 0.775 865 R CB -1.651 28.677 30.300 0.045 0.000 1.215 865 R HN 0.699 nan 8.270 nan 0.000 0.474 866 R N 1.573 122.056 120.500 -0.028 0.000 2.543 866 R HA 0.321 4.660 4.340 -0.002 0.000 0.277 866 R C -0.231 176.054 176.300 -0.024 0.000 1.074 866 R CA 0.017 56.014 56.100 -0.171 0.000 1.076 866 R CB 0.541 30.484 30.300 -0.596 0.000 0.993 866 R HN 0.208 nan 8.270 nan 0.000 0.459 867 I N 4.506 125.043 120.570 -0.055 0.000 2.406 867 I HA 0.246 4.415 4.170 -0.002 0.000 0.290 867 I C -0.709 175.293 176.117 -0.192 0.000 0.999 867 I CA -1.087 60.136 61.300 -0.129 0.000 1.124 867 I CB 2.121 39.948 38.000 -0.287 0.000 1.289 867 I HN 0.310 nan 8.210 nan 0.000 0.441 868 V N 6.831 126.673 119.914 -0.119 0.000 2.370 868 V HA 0.318 4.437 4.120 -0.002 0.000 0.283 868 V C -0.817 175.213 176.094 -0.108 0.000 1.023 868 V CA -0.640 61.639 62.300 -0.034 0.000 0.857 868 V CB 0.813 32.699 31.823 0.104 0.000 0.985 868 V HN 0.415 nan 8.190 nan 0.000 0.443 869 Y N 3.347 123.720 120.300 0.121 0.000 2.367 869 Y HA 0.415 4.964 4.550 -0.002 0.000 0.342 869 Y C 0.588 176.656 175.900 0.280 0.000 0.979 869 Y CA -0.306 57.890 58.100 0.160 0.000 1.161 869 Y CB 0.860 39.344 38.460 0.040 0.000 1.155 869 Y HN 0.637 nan 8.280 nan 0.000 0.503 870 N N 2.624 121.560 118.700 0.393 0.000 2.576 870 N HA 0.602 5.341 4.740 -0.002 0.000 0.269 870 N C -0.844 174.759 175.510 0.155 0.000 1.058 870 N CA -0.248 52.971 53.050 0.282 0.000 0.860 870 N CB 0.815 39.405 38.487 0.172 0.000 1.249 870 N HN 0.911 nan 8.380 nan 0.000 0.525 871 G N 1.090 109.890 108.800 -0.001 0.000 2.708 871 G HA2 0.179 4.138 3.960 -0.002 0.000 0.289 871 G HA3 0.179 4.138 3.960 -0.002 0.000 0.289 871 G C -0.393 174.383 174.900 -0.207 0.000 1.416 871 G CA -0.370 44.639 45.100 -0.152 0.000 0.829 871 G HN 0.443 nan 8.290 nan 0.000 0.480 872 D N -0.244 120.070 120.400 -0.143 0.000 2.349 872 D HA 0.143 4.782 4.640 -0.002 0.000 0.215 872 D C 0.311 176.530 176.300 -0.136 0.000 1.016 872 D CA 0.880 54.817 54.000 -0.105 0.000 0.870 872 D CB 0.773 41.542 40.800 -0.051 0.000 0.917 872 D HN 0.513 nan 8.370 nan 0.000 0.524 873 E N -0.364 119.705 120.200 -0.217 0.000 2.343 873 E HA 0.252 4.601 4.350 -0.002 0.000 0.278 873 E C -0.864 175.541 176.600 -0.326 0.000 0.910 873 E CA -0.657 55.627 56.400 -0.194 0.000 0.757 873 E CB 1.996 31.641 29.700 -0.092 0.000 1.218 873 E HN 0.023 nan 8.360 nan 0.000 0.435 874 H N 2.595 121.676 119.070 0.017 0.000 2.718 874 H HA 0.344 4.899 4.556 -0.002 0.000 0.295 874 H C -0.810 174.504 175.328 -0.023 0.000 1.051 874 H CA -0.357 55.678 56.048 -0.020 0.000 1.260 874 H CB 0.478 30.297 29.762 0.095 0.000 1.403 874 H HN 0.277 nan 8.280 nan 0.000 0.488 875 L N 4.256 125.448 121.223 -0.051 0.000 2.298 875 L HA 0.323 4.662 4.340 -0.002 0.000 0.284 875 L C -0.488 176.296 176.870 -0.143 0.000 1.013 875 L CA -0.678 54.148 54.840 -0.022 0.000 0.824 875 L CB 0.920 42.960 42.059 -0.031 0.000 1.221 875 L HN 0.331 nan 8.230 nan 0.000 0.418 876 F N 2.366 122.318 119.950 0.004 0.000 2.350 876 F HA 0.327 4.853 4.527 -0.002 0.000 0.365 876 F C 0.616 176.409 175.800 -0.011 0.000 1.122 876 F CA -0.152 57.842 58.000 -0.011 0.000 1.139 876 F CB 1.107 40.088 39.000 -0.031 0.000 1.220 876 F HN 0.485 nan 8.300 nan 0.000 0.499 877 Q N 1.650 121.506 119.800 0.093 0.000 2.235 877 Q HA 0.415 4.754 4.340 -0.002 0.000 0.256 877 Q C 0.655 176.691 176.000 0.060 0.000 0.951 877 Q CA -0.040 55.797 55.803 0.055 0.000 0.890 877 Q CB 1.392 30.138 28.738 0.013 0.000 1.279 877 Q HN 0.820 nan 8.270 nan 0.000 0.444 878 S N -0.577 115.149 115.700 0.043 0.000 2.206 878 S HA -0.256 4.213 4.470 -0.002 0.000 0.241 878 S C -0.367 174.253 174.600 0.033 0.000 1.163 878 S CA 1.159 59.378 58.200 0.032 0.000 1.532 878 S CB -1.393 61.823 63.200 0.026 0.000 1.946 878 S HN 0.966 nan 8.310 nan 0.000 0.590 879 A N 0.625 123.474 122.820 0.048 0.000 2.566 879 A HA 0.635 4.954 4.320 -0.002 0.000 0.292 879 A C -1.288 176.310 177.584 0.022 0.000 1.112 879 A CA -0.658 51.398 52.037 0.032 0.000 0.707 879 A CB 0.879 19.899 19.000 0.033 0.000 1.302 879 A HN 0.129 nan 8.150 nan 0.000 0.409 880 D N 0.638 121.033 120.400 -0.008 0.000 2.423 880 D HA 0.278 4.917 4.640 -0.002 0.000 0.238 880 D C -0.106 176.149 176.300 -0.076 0.000 1.142 880 D CA 0.369 54.345 54.000 -0.040 0.000 0.884 880 D CB 1.001 41.774 40.800 -0.046 0.000 1.199 880 D HN 0.155 nan 8.370 nan 0.000 0.438 881 V N 3.429 123.253 119.914 -0.150 0.000 2.408 881 V HA 0.156 4.275 4.120 -0.002 0.000 0.267 881 V C 0.605 176.587 176.094 -0.187 0.000 1.047 881 V CA 0.008 62.149 62.300 -0.265 0.000 0.937 881 V CB 0.261 31.784 31.823 -0.500 0.000 0.999 881 V HN 0.318 nan 8.190 nan 0.000 0.472 882 K N 5.319 125.637 120.400 -0.137 0.000 2.443 882 K HA 0.640 4.959 4.320 -0.002 0.000 0.251 882 K C -2.568 173.999 176.600 -0.056 0.000 0.972 882 K CA -1.643 54.591 56.287 -0.089 0.000 0.833 882 K CB 2.188 34.648 32.500 -0.066 0.000 1.317 882 K HN 0.472 nan 8.250 nan 0.000 0.441 883 P HA 0.076 nan 4.420 nan 0.000 0.278 883 P C 0.066 177.398 177.300 0.054 0.000 1.238 883 P CA -0.316 62.797 63.100 0.023 0.000 0.794 883 P CB 0.621 32.333 31.700 0.020 0.000 0.955 884 Y N 2.689 122.983 120.300 -0.011 0.000 2.128 884 Y HA -0.193 4.356 4.550 -0.002 0.000 0.284 884 Y C 0.774 176.671 175.900 -0.005 0.000 1.154 884 Y CA 1.616 59.714 58.100 -0.004 0.000 1.149 884 Y CB -0.019 38.444 38.460 0.006 0.000 0.976 884 Y HN 0.460 nan 8.280 nan 0.000 0.505 885 N N -0.270 118.539 118.700 0.181 0.000 2.485 885 N HA 0.143 4.882 4.740 -0.002 0.000 0.280 885 N C -1.616 173.912 175.510 0.031 0.000 1.205 885 N CA -0.671 52.438 53.050 0.097 0.000 0.959 885 N CB 0.677 39.246 38.487 0.136 0.000 1.206 885 N HN -0.023 nan 8.380 nan 0.000 0.545 886 D N 0.309 120.717 120.400 0.014 0.000 2.280 886 D HA 0.163 4.802 4.640 -0.002 0.000 0.243 886 D C -0.542 175.763 176.300 0.008 0.000 1.129 886 D CA 0.017 54.017 54.000 -0.000 0.000 0.848 886 D CB 0.073 40.867 40.800 -0.009 0.000 1.107 886 D HN 0.513 nan 8.370 nan 0.000 0.471 887 N N 2.980 121.683 118.700 0.004 0.000 2.725 887 N HA -0.189 4.550 4.740 -0.002 0.000 0.251 887 N C -0.422 175.096 175.510 0.013 0.000 1.031 887 N CA 0.921 53.974 53.050 0.006 0.000 0.720 887 N CB -0.931 37.557 38.487 0.002 0.000 0.930 887 N HN 0.237 nan 8.380 nan 0.000 0.543 888 V N -1.711 118.215 119.914 0.020 0.000 3.250 888 V HA 0.197 4.316 4.120 -0.002 0.000 0.240 888 V C 0.986 177.095 176.094 0.025 0.000 1.275 888 V CA 1.340 63.654 62.300 0.025 0.000 1.206 888 V CB 0.672 32.516 31.823 0.035 0.000 0.976 888 V HN 0.606 nan 8.190 nan 0.000 0.467 889 T N -0.564 114.006 114.554 0.028 0.000 2.952 889 T HA 0.851 5.200 4.350 -0.002 0.000 0.286 889 T C -0.304 174.410 174.700 0.024 0.000 1.024 889 T CA -0.121 61.996 62.100 0.028 0.000 1.029 889 T CB 2.351 71.241 68.868 0.036 0.000 1.094 889 T HN 0.345 nan 8.240 nan 0.000 0.515 890 A N 1.197 124.035 122.820 0.031 0.000 2.299 890 A HA 0.781 5.100 4.320 -0.002 0.000 0.332 890 A C -0.515 177.107 177.584 0.062 0.000 1.131 890 A CA -1.076 50.984 52.037 0.039 0.000 0.844 890 A CB 0.642 19.666 19.000 0.040 0.000 1.251 890 A HN 0.864 nan 8.150 nan 0.000 0.486 891 L N 1.879 123.150 121.223 0.080 0.000 2.265 891 L HA 0.562 4.901 4.340 -0.002 0.000 0.288 891 L C 1.017 178.063 176.870 0.293 0.000 1.058 891 L CA 0.817 55.760 54.840 0.172 0.000 0.809 891 L CB 0.568 42.657 42.059 0.049 0.000 1.179 891 L HN 1.332 nan 8.230 nan 0.000 0.429 892 G N 2.624 111.652 108.800 0.381 0.000 2.741 892 G HA2 0.161 4.120 3.960 -0.002 0.000 0.222 892 G HA3 0.161 4.120 3.960 -0.002 0.000 0.222 892 G C -0.273 174.637 174.900 0.017 0.000 1.364 892 G CA -0.471 44.680 45.100 0.086 0.000 0.866 892 G HN 1.080 nan 8.290 nan 0.000 0.555 893 G N -2.299 106.474 108.800 -0.045 0.000 2.608 893 G HA2 0.804 4.763 3.960 -0.002 0.000 0.291 893 G HA3 0.804 4.763 3.960 -0.002 0.000 0.291 893 G C -1.750 173.127 174.900 -0.038 0.000 1.425 893 G CA 0.425 45.508 45.100 -0.028 0.000 0.787 893 G HN 0.703 nan 8.290 nan 0.000 0.484 894 P HA 0.004 nan 4.420 nan 0.000 0.220 894 P C 1.250 178.531 177.300 -0.032 0.000 1.148 894 P CA 1.219 64.306 63.100 -0.022 0.000 0.803 894 P CB 0.292 31.983 31.700 -0.014 0.000 0.782 895 S N -1.517 114.158 115.700 -0.042 0.000 2.539 895 S HA 0.150 4.619 4.470 -0.002 0.000 0.221 895 S C 0.362 174.917 174.600 -0.074 0.000 0.987 895 S CA -0.247 57.924 58.200 -0.048 0.000 0.929 895 S CB -0.338 62.839 63.200 -0.039 0.000 0.832 895 S HN 0.178 nan 8.310 nan 0.000 0.492 896 N N 1.889 120.526 118.700 -0.105 0.000 2.733 896 N HA 0.261 5.000 4.740 -0.002 0.000 0.271 896 N C -1.040 174.305 175.510 -0.274 0.000 1.720 896 N CA -0.344 52.596 53.050 -0.183 0.000 0.803 896 N CB 0.825 39.200 38.487 -0.186 0.000 1.208 896 N HN 0.113 nan 8.380 nan 0.000 0.498 897 R N 0.447 120.828 120.500 -0.199 0.000 2.357 897 R HA 0.362 4.701 4.340 -0.002 0.000 0.296 897 R C -0.454 175.710 176.300 -0.228 0.000 1.052 897 R CA -0.452 55.555 56.100 -0.156 0.000 0.988 897 R CB 0.869 31.143 30.300 -0.044 0.000 1.025 897 R HN 0.188 nan 8.270 nan 0.000 0.469 898 F N 0.766 120.724 119.950 0.013 0.000 2.471 898 F HA -0.013 4.513 4.527 -0.002 0.000 0.353 898 F C 2.147 177.960 175.800 0.022 0.000 1.113 898 F CA 0.088 58.102 58.000 0.023 0.000 1.262 898 F CB 1.023 40.035 39.000 0.020 0.000 1.146 898 F HN 0.661 nan 8.300 nan 0.000 0.578 899 T N -1.942 112.738 114.554 0.211 0.000 2.803 899 T HA -0.068 4.281 4.350 -0.002 0.000 0.269 899 T C 0.746 175.505 174.700 0.097 0.000 1.052 899 T CA 1.567 63.742 62.100 0.126 0.000 1.136 899 T CB -0.168 68.776 68.868 0.127 0.000 0.864 899 T HN 0.723 nan 8.240 nan 0.000 0.467 900 T N -0.808 113.816 114.554 0.116 0.000 2.660 900 T HA 0.529 4.878 4.350 -0.002 0.000 0.299 900 T C -2.367 172.327 174.700 -0.010 0.000 1.763 900 T CA -0.281 61.820 62.100 0.002 0.000 0.959 900 T CB 0.759 69.550 68.868 -0.129 0.000 1.935 900 T HN 0.771 nan 8.240 nan 0.000 0.470 901 A N 1.254 124.001 122.820 -0.121 0.000 2.381 901 A HA 0.736 5.055 4.320 -0.002 0.000 0.299 901 A C -1.927 175.565 177.584 -0.153 0.000 1.049 901 A CA -0.445 51.541 52.037 -0.086 0.000 0.715 901 A CB 0.808 19.754 19.000 -0.090 0.000 1.222 901 A HN 0.666 nan 8.150 nan 0.000 0.428 902 Y N 2.554 122.832 120.300 -0.036 0.000 2.404 902 Y HA 0.550 5.098 4.550 -0.002 0.000 0.344 902 Y C 0.043 175.924 175.900 -0.031 0.000 0.970 902 Y CA 0.059 58.145 58.100 -0.023 0.000 1.180 902 Y CB 0.858 39.310 38.460 -0.013 0.000 1.138 902 Y HN 0.527 nan 8.280 nan 0.000 0.510 903 L N 1.085 122.349 121.223 0.067 0.000 2.354 903 L HA 0.620 4.959 4.340 -0.002 0.000 0.264 903 L C 1.124 178.013 176.870 0.031 0.000 1.008 903 L CA -0.827 54.029 54.840 0.028 0.000 0.819 903 L CB 2.100 44.151 42.059 -0.013 0.000 1.339 903 L HN 0.689 nan 8.230 nan 0.000 0.420 904 G N -0.236 108.575 108.800 0.020 0.000 2.939 904 G HA2 0.204 4.163 3.960 -0.002 0.000 0.210 904 G HA3 0.204 4.163 3.960 -0.002 0.000 0.210 904 G C 0.303 175.207 174.900 0.006 0.000 1.160 904 G CA 0.710 45.821 45.100 0.017 0.000 0.770 904 G HN 0.595 nan 8.290 nan 0.000 0.543 905 S N -0.952 114.747 115.700 -0.002 0.000 2.588 905 S HA 0.402 4.871 4.470 -0.002 0.000 0.269 905 S C -1.109 173.482 174.600 -0.015 0.000 1.157 905 S CA -0.942 57.254 58.200 -0.008 0.000 0.824 905 S CB 1.205 64.400 63.200 -0.008 0.000 1.126 905 S HN -0.059 nan 8.310 nan 0.000 0.464 906 N N 1.908 120.598 118.700 -0.016 0.000 2.374 906 N HA 0.338 5.077 4.740 -0.002 0.000 0.241 906 N C -2.457 173.040 175.510 -0.022 0.000 1.262 906 N CA -0.473 52.564 53.050 -0.021 0.000 0.880 906 N CB -0.313 38.163 38.487 -0.018 0.000 1.105 906 N HN 0.531 nan 8.380 nan 0.000 0.438 907 P HA 0.174 nan 4.420 nan 0.000 0.268 907 P C -0.285 177.002 177.300 -0.022 0.000 1.205 907 P CA 0.086 63.170 63.100 -0.026 0.000 0.771 907 P CB 0.505 32.188 31.700 -0.027 0.000 0.858 908 I N 2.643 123.199 120.570 -0.022 0.000 2.281 908 I HA 0.154 4.323 4.170 -0.002 0.000 0.293 908 I C 0.415 176.522 176.117 -0.018 0.000 1.085 908 I CA -0.380 60.909 61.300 -0.019 0.000 1.257 908 I CB 0.682 38.671 38.000 -0.019 0.000 1.430 908 I HN 0.088 nan 8.210 nan 0.000 0.489 909 V N 6.248 126.152 119.914 -0.015 0.000 2.612 909 V HA 0.674 4.793 4.120 -0.002 0.000 0.301 909 V C -0.091 175.996 176.094 -0.011 0.000 1.046 909 V CA 0.359 62.651 62.300 -0.013 0.000 0.946 909 V CB 2.029 33.845 31.823 -0.012 0.000 1.003 909 V HN 0.779 nan 8.190 nan 0.000 0.459 910 T N 0.000 114.548 114.554 -0.010 0.000 3.816 910 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 910 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 910 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 910 T HN 0.000 nan 8.240 nan 0.000 0.658