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 2jg7_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGLLINQPKY SWLKELGLSE DNPGVYNGSW GGSGEVITSY CPANNEPIAR DATA SEQUENCE VTQATLAEYE ETVQKTREAW KMWADIPAPK RGEIVRQIGD ALRKKIKVLG DATA SEQUENCE SLVSLEMGKI YVEGVGEVQE YVDVCDYAVG LSRMIGGPVL PSERPGHALI DATA SEQUENCE EQWNPVGLVG IITAFNFPVA VYGWNNAIAL TCGNVCLWKG APTTPLTSVA DATA SEQUENCE VTKIVAEVLE QNNLPGAICS MTCGGADIGT AMAKDERVDL LSFTGSTHVG DATA SEQUENCE KMVAMMVQER FGRKLLELGG NNAIIVFEDA DLNLVVPSAV FASVGTAGQR DATA SEQUENCE CTTTRRLMLH ESVHDAVVER IAKAYKQVRI GDPWDPSTLY GPLHTKQAVD DATA SEQUENCE QYLAAIEQAK QQGGTLVCGG KVMDRPGNYV EPTIITGLAH DAPIVHTETF DATA SEQUENCE VPILYVLKFK TEEEAFAWNN EVQQGLSSSI FTKDLGRVFR WLGPKGSDCG DATA SEQUENCE IVNVNIPTSG AEIGGAFGGE KHTGGGRESG SDSWKQYMRR STCTINYSKD DATA SEQUENCE LPLAQGIKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.590 174.600 -0.016 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 G N 3.410 112.195 108.800 -0.025 0.000 2.682 2 G HA2 -0.212 3.748 3.960 0.000 0.000 0.256 2 G HA3 -0.212 3.748 3.960 0.000 0.000 0.256 2 G C -0.536 174.315 174.900 -0.080 0.000 1.333 2 G CA -0.014 45.057 45.100 -0.047 0.000 0.904 2 G HN 1.182 nan 8.290 nan 0.000 0.569 3 L N 0.041 121.199 121.223 -0.108 0.000 2.397 3 L HA 0.255 4.595 4.340 0.000 0.000 0.271 3 L C 1.894 178.653 176.870 -0.185 0.000 1.148 3 L CA -1.093 53.648 54.840 -0.164 0.000 0.825 3 L CB 0.796 42.753 42.059 -0.171 0.000 1.117 3 L HN 0.480 nan 8.230 nan 0.000 0.456 4 L N 2.761 123.814 121.223 -0.283 0.000 2.042 4 L HA -0.215 4.125 4.340 0.000 0.000 0.210 4 L C 2.065 178.731 176.870 -0.339 0.000 1.076 4 L CA 1.637 56.221 54.840 -0.426 0.000 0.749 4 L CB -0.654 40.921 42.059 -0.808 0.000 0.893 4 L HN 0.609 nan 8.230 nan 0.000 0.432 5 I N -0.404 119.978 120.570 -0.312 0.000 2.335 5 I HA -0.343 3.827 4.170 0.000 0.000 0.251 5 I C 1.858 177.889 176.117 -0.144 0.000 1.129 5 I CA 1.147 62.300 61.300 -0.245 0.000 1.402 5 I CB -0.093 37.759 38.000 -0.247 0.000 1.069 5 I HN 0.413 nan 8.210 nan 0.000 0.424 6 N N 0.856 119.487 118.700 -0.115 0.000 2.459 6 N HA -0.075 4.665 4.740 0.000 0.000 0.181 6 N C 0.204 175.698 175.510 -0.027 0.000 1.046 6 N CA 0.521 53.529 53.050 -0.069 0.000 0.904 6 N CB -0.074 38.374 38.487 -0.065 0.000 0.964 6 N HN 0.559 nan 8.380 nan 0.000 0.444 7 Q N 0.450 120.253 119.800 0.005 0.000 2.293 7 Q HA 0.136 4.477 4.340 0.000 0.000 0.251 7 Q C -1.566 174.484 176.000 0.083 0.000 0.930 7 Q CA -1.646 54.199 55.803 0.071 0.000 0.893 7 Q CB 0.984 29.815 28.738 0.155 0.000 1.215 7 Q HN 0.036 nan 8.270 nan 0.000 0.425 8 P HA -0.223 nan 4.420 nan 0.000 0.216 8 P C 0.867 178.201 177.300 0.058 0.000 1.150 8 P CA 1.199 64.326 63.100 0.045 0.000 0.837 8 P CB 0.189 31.911 31.700 0.036 0.000 0.786 9 K N -1.232 119.204 120.400 0.060 0.000 2.442 9 K HA -0.163 4.157 4.320 0.000 0.000 0.199 9 K C 0.292 176.814 176.600 -0.130 0.000 1.044 9 K CA 1.237 57.518 56.287 -0.009 0.000 0.941 9 K CB -0.203 32.256 32.500 -0.069 0.000 0.759 9 K HN 0.213 nan 8.250 nan 0.000 0.472 10 Y N -0.463 119.825 120.300 -0.021 0.000 2.706 10 Y HA 0.099 4.650 4.550 0.000 0.000 0.255 10 Y C 1.507 177.042 175.900 -0.608 0.000 1.163 10 Y CA -0.173 57.680 58.100 -0.412 0.000 1.174 10 Y CB 0.853 39.075 38.460 -0.397 0.000 1.200 10 Y HN 0.113 nan 8.280 nan 0.000 0.544 11 S N -0.586 115.018 115.700 -0.159 0.000 2.555 11 S HA -0.128 4.342 4.470 0.000 0.000 0.230 11 S C 1.615 176.171 174.600 -0.074 0.000 0.978 11 S CA 0.308 58.441 58.200 -0.110 0.000 0.934 11 S CB -0.761 62.434 63.200 -0.008 0.000 0.766 11 S HN 0.701 nan 8.310 nan 0.000 0.533 12 W N 1.362 122.694 121.300 0.054 0.000 2.421 12 W HA 0.082 4.742 4.660 0.000 0.000 0.270 12 W C 1.050 177.582 176.519 0.022 0.000 1.233 12 W CA -0.133 57.238 57.345 0.044 0.000 1.226 12 W CB -0.983 28.519 29.460 0.070 0.000 1.121 12 W HN 0.276 nan 8.180 nan 0.000 0.579 13 L N 1.614 122.547 121.223 -0.484 0.000 2.265 13 L HA -0.174 4.166 4.340 0.000 0.000 0.215 13 L C 2.589 179.374 176.870 -0.143 0.000 1.117 13 L CA 1.418 56.026 54.840 -0.388 0.000 0.782 13 L CB -0.532 41.157 42.059 -0.616 0.000 0.914 13 L HN -0.091 nan 8.230 nan 0.000 0.441 14 K N -0.094 120.244 120.400 -0.104 0.000 2.296 14 K HA -0.101 4.220 4.320 0.000 0.000 0.200 14 K C 1.643 178.231 176.600 -0.020 0.000 1.048 14 K CA 0.747 56.993 56.287 -0.068 0.000 0.966 14 K CB -0.006 32.457 32.500 -0.061 0.000 0.754 14 K HN 0.426 nan 8.250 nan 0.000 0.466 15 E N 0.977 121.201 120.200 0.041 0.000 2.268 15 E HA -0.076 4.274 4.350 0.000 0.000 0.195 15 E C 1.505 178.133 176.600 0.046 0.000 0.995 15 E CA 0.545 56.982 56.400 0.062 0.000 0.836 15 E CB 0.013 29.787 29.700 0.122 0.000 0.763 15 E HN 0.231 nan 8.360 nan 0.000 0.491 16 L N -0.423 120.826 121.223 0.044 0.000 2.591 16 L HA 0.139 4.479 4.340 0.000 0.000 0.228 16 L C 1.164 178.008 176.870 -0.042 0.000 1.133 16 L CA 0.236 55.091 54.840 0.024 0.000 0.880 16 L CB 0.140 42.234 42.059 0.057 0.000 1.033 16 L HN 0.253 nan 8.230 nan 0.000 0.450 17 G N 0.610 109.368 108.800 -0.069 0.000 2.147 17 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 17 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 17 G C 0.057 174.854 174.900 -0.172 0.000 1.005 17 G CA -0.137 44.884 45.100 -0.131 0.000 0.713 17 G HN 0.229 nan 8.290 nan 0.000 0.515 18 L N 0.279 121.418 121.223 -0.139 0.000 2.360 18 L HA 0.795 5.135 4.340 0.000 0.000 0.271 18 L C 0.732 177.510 176.870 -0.153 0.000 1.057 18 L CA -0.111 54.635 54.840 -0.155 0.000 0.803 18 L CB 1.814 43.786 42.059 -0.145 0.000 1.207 18 L HN 0.300 nan 8.230 nan 0.000 0.445 19 S N 0.049 115.657 115.700 -0.153 0.000 2.806 19 S HA 0.300 4.771 4.470 0.000 0.000 0.306 19 S C 0.588 175.107 174.600 -0.136 0.000 1.167 19 S CA -0.568 57.550 58.200 -0.136 0.000 0.847 19 S CB 1.442 64.566 63.200 -0.127 0.000 1.216 19 S HN 0.717 nan 8.310 nan 0.000 0.532 20 E N 0.259 120.387 120.200 -0.120 0.000 2.023 20 E HA -0.105 4.245 4.350 0.000 0.000 0.196 20 E C -0.443 176.089 176.600 -0.114 0.000 1.003 20 E CA 1.643 57.972 56.400 -0.118 0.000 0.809 20 E CB -0.156 29.485 29.700 -0.097 0.000 0.755 20 E HN 0.608 nan 8.360 nan 0.000 0.449 21 D N 0.141 120.484 120.400 -0.096 0.000 2.185 21 D HA 0.280 4.920 4.640 0.000 0.000 0.247 21 D C -0.633 175.614 176.300 -0.088 0.000 1.027 21 D CA -0.369 53.580 54.000 -0.084 0.000 0.861 21 D CB 1.019 41.781 40.800 -0.063 0.000 1.202 21 D HN -0.060 nan 8.370 nan 0.000 0.453 22 N N 1.904 120.556 118.700 -0.079 0.000 2.295 22 N HA 0.338 5.078 4.740 0.000 0.000 0.293 22 N C -2.786 172.711 175.510 -0.022 0.000 1.040 22 N CA -1.454 51.547 53.050 -0.081 0.000 0.840 22 N CB 2.132 40.559 38.487 -0.100 0.000 1.468 22 N HN 0.088 nan 8.380 nan 0.000 0.478 23 P HA 0.124 nan 4.420 nan 0.000 0.271 23 P C 0.675 178.093 177.300 0.196 0.000 1.220 23 P CA -0.017 63.164 63.100 0.135 0.000 0.768 23 P CB 0.602 32.455 31.700 0.256 0.000 0.848 24 G N 2.039 110.919 108.800 0.134 0.000 3.126 24 G HA2 0.195 4.155 3.960 0.000 0.000 0.224 24 G HA3 0.195 4.155 3.960 0.000 0.000 0.224 24 G C -0.155 174.802 174.900 0.095 0.000 1.142 24 G CA 0.101 45.257 45.100 0.093 0.000 0.759 24 G HN 0.401 nan 8.290 nan 0.000 0.550 25 V N 0.340 120.337 119.914 0.138 0.000 2.495 25 V HA 0.550 4.670 4.120 0.000 0.000 0.298 25 V C -1.272 174.841 176.094 0.033 0.000 1.031 25 V CA -1.061 61.279 62.300 0.067 0.000 0.871 25 V CB 1.521 33.366 31.823 0.037 0.000 0.988 25 V HN 0.262 nan 8.190 nan 0.000 0.432 26 Y N 4.940 125.056 120.300 -0.306 0.000 2.421 26 Y HA 0.594 5.145 4.550 0.000 0.000 0.339 26 Y C 0.034 175.705 175.900 -0.382 0.000 0.996 26 Y CA -0.650 57.063 58.100 -0.643 0.000 1.046 26 Y CB 2.005 39.692 38.460 -1.288 0.000 1.226 26 Y HN 0.746 nan 8.280 nan 0.000 0.445 27 N N 2.777 120.845 118.700 -1.053 0.000 2.471 27 N HA 0.344 5.084 4.740 0.000 0.000 0.270 27 N C 0.382 175.409 175.510 -0.806 0.000 1.490 27 N CA 0.075 52.680 53.050 -0.742 0.000 0.850 27 N CB 1.060 39.328 38.487 -0.364 0.000 1.411 27 N HN 0.995 nan 8.380 nan 0.000 0.488 28 G N -0.348 107.596 108.800 -1.427 0.000 2.284 28 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 28 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 28 G C -0.111 174.516 174.900 -0.455 0.000 1.009 28 G CA 0.159 44.832 45.100 -0.713 0.000 0.625 28 G HN 1.179 nan 8.290 nan 0.000 0.501 29 S N -0.948 114.443 115.700 -0.515 0.000 2.564 29 S HA 0.716 5.186 4.470 0.000 0.000 0.274 29 S C -0.985 173.536 174.600 -0.132 0.000 1.124 29 S CA -0.868 57.249 58.200 -0.138 0.000 0.869 29 S CB 1.726 64.907 63.200 -0.031 0.000 1.105 29 S HN 0.577 nan 8.310 nan 0.000 0.472 30 W N 0.621 122.017 121.300 0.159 0.000 2.381 30 W HA 0.736 5.396 4.660 0.000 0.000 0.329 30 W C 0.861 177.421 176.519 0.070 0.000 1.157 30 W CA 0.600 58.043 57.345 0.163 0.000 1.240 30 W CB 1.621 31.171 29.460 0.149 0.000 1.199 30 W HN 1.269 nan 8.180 nan 0.000 0.579 31 G N -0.240 108.737 108.800 0.296 0.000 2.364 31 G HA2 0.559 4.519 3.960 0.000 0.000 0.286 31 G HA3 0.559 4.519 3.960 0.000 0.000 0.286 31 G C -0.651 174.327 174.900 0.130 0.000 1.241 31 G CA 0.024 45.224 45.100 0.168 0.000 0.887 31 G HN 1.252 nan 8.290 nan 0.000 0.484 32 G N -1.950 106.897 108.800 0.079 0.000 2.634 32 G HA2 0.513 4.473 3.960 0.000 0.000 0.568 32 G HA3 0.513 4.473 3.960 0.000 0.000 0.568 32 G C -0.019 174.906 174.900 0.042 0.000 1.495 32 G CA 0.653 45.788 45.100 0.058 0.000 0.903 32 G HN 2.106 nan 8.290 nan 0.000 0.646 33 S N 0.449 116.168 115.700 0.032 0.000 3.031 33 S HA 0.602 5.072 4.470 0.000 0.000 0.253 33 S C 1.173 175.784 174.600 0.018 0.000 0.996 33 S CA 0.790 59.003 58.200 0.023 0.000 1.098 33 S CB 0.522 63.735 63.200 0.022 0.000 1.042 33 S HN 1.834 nan 8.310 nan 0.000 0.593 34 G N 1.169 109.980 108.800 0.019 0.000 2.546 34 G HA2 0.447 4.407 3.960 0.000 0.000 0.239 34 G HA3 0.447 4.407 3.960 0.000 0.000 0.239 34 G C -0.370 174.534 174.900 0.007 0.000 1.476 34 G CA -0.720 44.389 45.100 0.014 0.000 1.064 34 G HN 0.464 nan 8.290 nan 0.000 0.561 35 E N -1.247 118.955 120.200 0.004 0.000 2.452 35 E HA 0.232 4.582 4.350 0.000 0.000 0.261 35 E C -0.268 176.329 176.600 -0.004 0.000 0.987 35 E CA -0.097 56.303 56.400 0.000 0.000 0.926 35 E CB 0.731 30.431 29.700 0.000 0.000 0.934 35 E HN 0.077 nan 8.360 nan 0.000 0.452 36 V N 6.406 126.315 119.914 -0.008 0.000 2.408 36 V HA 0.207 4.328 4.120 0.000 0.000 0.267 36 V C 0.333 176.416 176.094 -0.020 0.000 1.047 36 V CA -0.183 62.107 62.300 -0.017 0.000 0.937 36 V CB 0.592 32.402 31.823 -0.021 0.000 0.999 36 V HN 0.597 nan 8.190 nan 0.000 0.472 37 I N 4.124 124.678 120.570 -0.027 0.000 2.498 37 I HA 0.448 4.618 4.170 0.000 0.000 0.301 37 I C 0.217 176.297 176.117 -0.062 0.000 0.984 37 I CA 0.091 61.375 61.300 -0.026 0.000 1.204 37 I CB 1.923 39.913 38.000 -0.017 0.000 1.362 37 I HN 0.579 nan 8.210 nan 0.000 0.471 38 T N 5.046 119.560 114.554 -0.067 0.000 2.758 38 T HA 0.184 4.534 4.350 0.000 0.000 0.285 38 T C -0.358 174.182 174.700 -0.267 0.000 0.981 38 T CA -0.318 61.657 62.100 -0.209 0.000 0.965 38 T CB 1.049 69.748 68.868 -0.282 0.000 0.927 38 T HN 0.532 nan 8.240 nan 0.000 0.448 39 S N 3.415 118.939 115.700 -0.294 0.000 2.452 39 S HA 0.472 4.942 4.470 0.000 0.000 0.284 39 S C -0.954 173.448 174.600 -0.330 0.000 1.171 39 S CA -0.577 57.500 58.200 -0.205 0.000 1.064 39 S CB -0.071 63.047 63.200 -0.136 0.000 0.967 39 S HN 0.502 nan 8.310 nan 0.000 0.484 40 Y N 2.518 122.744 120.300 -0.124 0.000 2.361 40 Y HA 0.396 4.946 4.550 0.000 0.000 0.332 40 Y C 0.744 176.561 175.900 -0.139 0.000 1.101 40 Y CA -0.797 57.223 58.100 -0.133 0.000 1.137 40 Y CB 1.022 39.401 38.460 -0.134 0.000 1.207 40 Y HN 0.684 nan 8.280 nan 0.000 0.463 41 C N 7.068 126.381 119.300 0.020 0.000 2.442 41 C HA 0.252 4.712 4.460 0.000 0.000 0.362 41 C C -1.023 173.962 174.990 -0.008 0.000 1.242 41 C CA -2.029 56.981 59.018 -0.013 0.000 1.741 41 C CB -0.370 27.349 27.740 -0.034 0.000 2.378 41 C HN 0.680 nan 8.230 nan 0.000 0.549 42 P HA -0.031 nan 4.420 nan 0.000 0.231 42 P C 1.065 178.301 177.300 -0.106 0.000 1.158 42 P CA 1.434 64.460 63.100 -0.124 0.000 0.763 42 P CB 0.025 31.614 31.700 -0.185 0.000 0.805 43 A N 0.925 123.737 122.820 -0.014 0.000 2.072 43 A HA -0.056 4.264 4.320 0.000 0.000 0.216 43 A C 1.481 179.188 177.584 0.205 0.000 1.156 43 A CA 1.279 53.378 52.037 0.104 0.000 0.701 43 A CB -0.669 18.436 19.000 0.176 0.000 0.816 43 A HN 0.373 nan 8.150 nan 0.000 0.458 44 N N -3.370 115.400 118.700 0.116 0.000 1.986 44 N HA 0.033 4.774 4.740 0.000 0.000 0.227 44 N C -0.123 175.427 175.510 0.066 0.000 1.387 44 N CA 0.356 53.471 53.050 0.109 0.000 0.810 44 N CB -1.057 37.499 38.487 0.115 0.000 1.140 44 N HN 0.281 nan 8.380 nan 0.000 0.504 45 N N 0.103 118.829 118.700 0.043 0.000 2.708 45 N HA -0.186 4.554 4.740 0.000 0.000 0.251 45 N C -1.279 174.310 175.510 0.132 0.000 1.123 45 N CA 0.978 54.045 53.050 0.029 0.000 0.739 45 N CB -0.566 37.894 38.487 -0.045 0.000 1.113 45 N HN 0.431 nan 8.380 nan 0.000 0.561 46 E N 0.519 120.792 120.200 0.121 0.000 2.266 46 E HA 0.251 4.601 4.350 0.000 0.000 0.277 46 E C -2.225 174.401 176.600 0.044 0.000 1.018 46 E CA -1.753 54.702 56.400 0.093 0.000 0.840 46 E CB 0.719 30.420 29.700 0.001 0.000 1.082 46 E HN 0.119 nan 8.360 nan 0.000 0.395 47 P HA 0.170 nan 4.420 nan 0.000 0.276 47 P C 0.422 177.504 177.300 -0.363 0.000 1.230 47 P CA 0.090 62.904 63.100 -0.476 0.000 0.776 47 P CB 0.903 32.315 31.700 -0.481 0.000 0.888 48 I N 1.648 121.983 120.570 -0.391 0.000 2.499 48 I HA 0.215 4.385 4.170 0.000 0.000 0.243 48 I C 1.207 177.135 176.117 -0.314 0.000 1.085 48 I CA 0.916 62.004 61.300 -0.353 0.000 1.422 48 I CB -0.146 37.670 38.000 -0.307 0.000 1.165 48 I HN 0.419 nan 8.210 nan 0.000 0.440 49 A N -0.008 122.638 122.820 -0.289 0.000 2.483 49 A HA 0.681 5.001 4.320 0.000 0.000 0.294 49 A C -1.160 176.296 177.584 -0.213 0.000 1.077 49 A CA -0.713 51.184 52.037 -0.233 0.000 0.633 49 A CB 0.971 19.848 19.000 -0.205 0.000 1.318 49 A HN 0.051 nan 8.150 nan 0.000 0.455 50 R N -0.621 119.780 120.500 -0.165 0.000 2.732 50 R HA 0.754 5.094 4.340 0.000 0.000 0.278 50 R C -1.430 174.808 176.300 -0.103 0.000 0.976 50 R CA -0.774 55.246 56.100 -0.134 0.000 0.963 50 R CB 2.159 32.392 30.300 -0.112 0.000 1.150 50 R HN 0.446 nan 8.270 nan 0.000 0.478 51 V N 1.169 121.035 119.914 -0.081 0.000 2.638 51 V HA 0.267 4.387 4.120 0.000 0.000 0.306 51 V C -0.458 175.615 176.094 -0.035 0.000 1.052 51 V CA -0.832 61.434 62.300 -0.056 0.000 0.885 51 V CB 2.303 34.091 31.823 -0.058 0.000 0.999 51 V HN 0.791 nan 8.190 nan 0.000 0.424 52 T N 4.925 119.469 114.554 -0.015 0.000 2.727 52 T HA 0.365 4.715 4.350 0.000 0.000 0.298 52 T C 0.052 174.758 174.700 0.009 0.000 0.942 52 T CA -0.246 61.853 62.100 -0.002 0.000 0.997 52 T CB 0.531 69.404 68.868 0.008 0.000 0.917 52 T HN 0.665 nan 8.240 nan 0.000 0.487 53 Q N 1.330 121.131 119.800 0.001 0.000 2.407 53 Q HA 0.587 4.927 4.340 0.000 0.000 0.214 53 Q C 0.378 176.388 176.000 0.018 0.000 1.043 53 Q CA -0.760 55.045 55.803 0.002 0.000 0.983 53 Q CB 0.543 29.276 28.738 -0.007 0.000 1.211 53 Q HN 0.794 nan 8.270 nan 0.000 0.564 54 A N 0.669 123.503 122.820 0.023 0.000 2.340 54 A HA 0.406 4.726 4.320 0.000 0.000 0.268 54 A C 0.055 177.663 177.584 0.040 0.000 1.100 54 A CA -0.437 51.626 52.037 0.043 0.000 0.803 54 A CB 0.310 19.351 19.000 0.069 0.000 1.043 54 A HN 0.691 nan 8.150 nan 0.000 0.488 55 T N -0.017 114.565 114.554 0.047 0.000 2.874 55 T HA 0.405 4.755 4.350 0.000 0.000 0.281 55 T C 1.086 175.832 174.700 0.076 0.000 0.994 55 T CA -0.484 61.643 62.100 0.045 0.000 1.015 55 T CB 0.557 69.447 68.868 0.037 0.000 1.028 55 T HN 0.327 nan 8.240 nan 0.000 0.523 56 L N 1.512 122.775 121.223 0.067 0.000 2.042 56 L HA -0.021 4.319 4.340 0.000 0.000 0.210 56 L C 3.008 179.966 176.870 0.147 0.000 1.076 56 L CA 2.275 57.179 54.840 0.108 0.000 0.749 56 L CB -1.076 41.023 42.059 0.066 0.000 0.893 56 L HN 0.993 nan 8.230 nan 0.000 0.432 57 A N -1.021 121.850 122.820 0.085 0.000 1.933 57 A HA -0.243 4.077 4.320 0.000 0.000 0.218 57 A C 2.212 179.826 177.584 0.050 0.000 1.175 57 A CA 1.899 53.972 52.037 0.061 0.000 0.628 57 A CB -0.462 18.560 19.000 0.037 0.000 0.814 57 A HN 0.526 nan 8.150 nan 0.000 0.444 58 E N -1.889 118.347 120.200 0.060 0.000 2.107 58 E HA -0.133 4.217 4.350 0.000 0.000 0.191 58 E C 1.797 178.427 176.600 0.050 0.000 0.982 58 E CA 1.096 57.520 56.400 0.041 0.000 0.809 58 E CB -0.286 29.439 29.700 0.042 0.000 0.756 58 E HN 0.802 nan 8.360 nan 0.000 0.459 59 Y N 2.264 122.561 120.300 -0.005 0.000 2.097 59 Y HA -0.315 4.235 4.550 0.000 0.000 0.282 59 Y C 2.302 178.201 175.900 -0.002 0.000 1.152 59 Y CA 2.152 60.252 58.100 -0.001 0.000 1.136 59 Y CB -0.221 38.244 38.460 0.008 0.000 0.975 59 Y HN -0.048 nan 8.280 nan 0.000 0.498 60 E N 0.738 120.890 120.200 -0.080 0.000 2.086 60 E HA -0.297 4.053 4.350 0.000 0.000 0.200 60 E C 2.206 178.693 176.600 -0.188 0.000 1.012 60 E CA 2.201 58.510 56.400 -0.153 0.000 0.812 60 E CB -0.572 29.137 29.700 0.016 0.000 0.743 60 E HN 0.697 nan 8.360 nan 0.000 0.453 61 E N -1.206 118.925 120.200 -0.116 0.000 2.150 61 E HA -0.130 4.220 4.350 0.000 0.000 0.193 61 E C 1.676 178.192 176.600 -0.140 0.000 0.985 61 E CA 1.476 57.816 56.400 -0.100 0.000 0.814 61 E CB -0.026 29.637 29.700 -0.062 0.000 0.752 61 E HN 0.337 nan 8.360 nan 0.000 0.466 62 T N 0.274 114.720 114.554 -0.181 0.000 2.821 62 T HA -0.091 4.260 4.350 0.000 0.000 0.267 62 T C 1.895 176.467 174.700 -0.213 0.000 1.046 62 T CA 0.974 62.962 62.100 -0.188 0.000 1.139 62 T CB -0.018 68.755 68.868 -0.158 0.000 0.871 62 T HN 0.019 nan 8.240 nan 0.000 0.454 63 V N 1.502 121.219 119.914 -0.328 0.000 2.343 63 V HA -0.210 3.910 4.120 0.000 0.000 0.247 63 V C 2.583 178.589 176.094 -0.146 0.000 1.051 63 V CA 1.637 63.772 62.300 -0.275 0.000 1.036 63 V CB -0.644 30.939 31.823 -0.400 0.000 0.654 63 V HN 0.497 nan 8.190 nan 0.000 0.451 64 Q N -0.299 119.423 119.800 -0.130 0.000 2.084 64 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 64 Q C 2.363 178.333 176.000 -0.051 0.000 0.978 64 Q CA 1.673 57.433 55.803 -0.072 0.000 0.844 64 Q CB -0.188 28.513 28.738 -0.062 0.000 0.898 64 Q HN 0.543 nan 8.270 nan 0.000 0.426 65 K N -0.425 119.930 120.400 -0.074 0.000 2.097 65 K HA -0.092 4.229 4.320 0.000 0.000 0.206 65 K C 2.166 178.739 176.600 -0.046 0.000 1.049 65 K CA 1.449 57.696 56.287 -0.068 0.000 0.933 65 K CB -0.004 32.429 32.500 -0.111 0.000 0.717 65 K HN 0.106 nan 8.250 nan 0.000 0.442 66 T N 0.492 115.015 114.554 -0.051 0.000 2.674 66 T HA -0.091 4.259 4.350 0.000 0.000 0.265 66 T C 1.758 176.499 174.700 0.068 0.000 1.039 66 T CA 0.999 63.095 62.100 -0.006 0.000 1.150 66 T CB -0.025 68.831 68.868 -0.020 0.000 0.864 66 T HN 0.083 nan 8.240 nan 0.000 0.427 67 R N 0.960 121.487 120.500 0.044 0.000 2.105 67 R HA -0.040 4.301 4.340 0.000 0.000 0.239 67 R C 2.323 178.727 176.300 0.173 0.000 1.135 67 R CA 1.257 57.409 56.100 0.088 0.000 0.967 67 R CB -0.656 29.657 30.300 0.021 0.000 0.861 67 R HN 0.407 nan 8.270 nan 0.000 0.442 68 E N 0.245 120.509 120.200 0.108 0.000 2.072 68 E HA 0.001 4.351 4.350 0.000 0.000 0.190 68 E C 1.760 178.437 176.600 0.128 0.000 0.982 68 E CA 1.325 57.788 56.400 0.106 0.000 0.803 68 E CB -0.185 29.543 29.700 0.047 0.000 0.755 68 E HN 0.267 nan 8.360 nan 0.000 0.453 69 A N -0.167 122.721 122.820 0.113 0.000 1.933 69 A HA -0.170 4.150 4.320 0.000 0.000 0.218 69 A C 2.080 179.790 177.584 0.209 0.000 1.175 69 A CA 1.433 53.536 52.037 0.110 0.000 0.628 69 A CB -1.248 17.776 19.000 0.040 0.000 0.814 69 A HN 0.605 nan 8.150 nan 0.000 0.444 70 W N 1.002 122.362 121.300 0.101 0.000 2.338 70 W HA -0.209 4.451 4.660 0.000 0.000 0.304 70 W C 2.020 178.643 176.519 0.174 0.000 1.212 70 W CA 2.196 59.649 57.345 0.180 0.000 1.264 70 W CB -0.098 29.445 29.460 0.140 0.000 1.142 70 W HN 0.279 nan 8.180 nan 0.000 0.512 71 K N -0.351 120.160 120.400 0.185 0.000 2.034 71 K HA -0.309 4.011 4.320 0.000 0.000 0.214 71 K C 2.016 178.524 176.600 -0.154 0.000 1.051 71 K CA 2.914 59.188 56.287 -0.023 0.000 0.931 71 K CB -0.690 31.872 32.500 0.102 0.000 0.715 71 K HN 0.337 nan 8.250 nan 0.000 0.446 72 M N -0.761 118.819 119.600 -0.033 0.000 2.200 72 M HA -0.086 4.395 4.480 0.000 0.000 0.265 72 M C 1.873 178.160 176.300 -0.022 0.000 1.066 72 M CA 1.390 56.677 55.300 -0.022 0.000 1.127 72 M CB -0.887 31.736 32.600 0.039 0.000 1.379 72 M HN 0.310 nan 8.290 nan 0.000 0.420 73 W N 1.535 122.712 121.300 -0.206 0.000 2.381 73 W HA -0.058 4.602 4.660 0.000 0.000 0.301 73 W C 1.988 178.326 176.519 -0.303 0.000 1.205 73 W CA 1.755 58.983 57.345 -0.194 0.000 1.285 73 W CB -0.252 29.145 29.460 -0.106 0.000 1.133 73 W HN 0.425 nan 8.180 nan 0.000 0.521 74 A N 0.474 122.926 122.820 -0.614 0.000 2.070 74 A HA -0.215 4.105 4.320 0.000 0.000 0.220 74 A C 1.410 178.693 177.584 -0.501 0.000 1.159 74 A CA 1.974 53.560 52.037 -0.752 0.000 0.656 74 A CB -0.801 17.374 19.000 -1.375 0.000 0.800 74 A HN 0.242 nan 8.150 nan 0.000 0.453 75 D N -0.501 119.660 120.400 -0.398 0.000 2.347 75 D HA 0.116 4.756 4.640 0.000 0.000 0.213 75 D C 0.352 176.503 176.300 -0.249 0.000 0.985 75 D CA 0.314 54.155 54.000 -0.265 0.000 0.879 75 D CB -0.015 40.674 40.800 -0.186 0.000 0.919 75 D HN 0.456 nan 8.370 nan 0.000 0.526 76 I N 2.374 122.742 120.570 -0.337 0.000 2.352 76 I HA 0.137 4.307 4.170 0.000 0.000 0.290 76 I C -2.076 173.824 176.117 -0.361 0.000 1.036 76 I CA -1.990 59.111 61.300 -0.332 0.000 1.336 76 I CB 0.984 38.739 38.000 -0.407 0.000 1.407 76 I HN -0.352 nan 8.210 nan 0.000 0.497 77 P HA -0.101 nan 4.420 nan 0.000 0.266 77 P C 0.418 177.572 177.300 -0.244 0.000 1.186 77 P CA 0.204 63.179 63.100 -0.209 0.000 0.767 77 P CB 0.732 32.343 31.700 -0.149 0.000 0.820 78 A N 5.896 128.586 122.820 -0.216 0.000 1.883 78 A HA -0.133 4.188 4.320 0.000 0.000 0.217 78 A C -0.450 177.025 177.584 -0.182 0.000 1.186 78 A CA 1.888 53.794 52.037 -0.218 0.000 0.624 78 A CB -2.396 16.486 19.000 -0.196 0.000 0.822 78 A HN 0.484 nan 8.150 nan 0.000 0.444 79 P HA -0.126 nan 4.420 nan 0.000 0.218 79 P C 1.214 178.452 177.300 -0.102 0.000 1.148 79 P CA 1.415 64.444 63.100 -0.119 0.000 0.822 79 P CB -0.023 31.616 31.700 -0.102 0.000 0.784 80 K N -0.643 119.685 120.400 -0.121 0.000 2.155 80 K HA -0.008 4.312 4.320 0.000 0.000 0.203 80 K C 2.181 178.723 176.600 -0.097 0.000 1.052 80 K CA 0.802 57.030 56.287 -0.099 0.000 0.948 80 K CB -0.086 32.349 32.500 -0.108 0.000 0.728 80 K HN 0.065 nan 8.250 nan 0.000 0.448 81 R N -0.236 120.149 120.500 -0.192 0.000 2.092 81 R HA -0.069 4.272 4.340 0.000 0.000 0.231 81 R C 2.401 178.722 176.300 0.035 0.000 1.119 81 R CA 1.274 57.278 56.100 -0.159 0.000 0.970 81 R CB -0.407 29.659 30.300 -0.390 0.000 0.864 81 R HN 0.249 nan 8.270 nan 0.000 0.440 82 G N 1.275 110.056 108.800 -0.032 0.000 2.442 82 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 82 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 82 G C 1.330 176.237 174.900 0.013 0.000 1.141 82 G CA 0.834 45.926 45.100 -0.014 0.000 0.763 82 G HN 0.264 nan 8.290 nan 0.000 0.554 83 E N 0.717 120.922 120.200 0.008 0.000 2.118 83 E HA -0.131 4.220 4.350 0.000 0.000 0.195 83 E C 2.415 179.047 176.600 0.053 0.000 0.992 83 E CA 0.693 57.105 56.400 0.020 0.000 0.804 83 E CB -0.279 29.427 29.700 0.010 0.000 0.741 83 E HN 0.328 nan 8.360 nan 0.000 0.458 84 I N 0.204 120.836 120.570 0.103 0.000 2.142 84 I HA -0.208 3.962 4.170 0.000 0.000 0.240 84 I C 2.412 178.590 176.117 0.102 0.000 1.078 84 I CA 0.791 62.174 61.300 0.138 0.000 1.343 84 I CB -1.394 36.773 38.000 0.278 0.000 1.046 84 I HN 0.060 nan 8.210 nan 0.000 0.405 85 V N 1.009 120.990 119.914 0.112 0.000 2.332 85 V HA -0.275 3.845 4.120 0.000 0.000 0.248 85 V C 2.778 178.897 176.094 0.042 0.000 1.055 85 V CA 1.801 64.150 62.300 0.081 0.000 1.038 85 V CB -0.843 31.030 31.823 0.084 0.000 0.651 85 V HN 0.396 nan 8.190 nan 0.000 0.450 86 R N -0.342 120.177 120.500 0.032 0.000 2.091 86 R HA -0.226 4.115 4.340 0.000 0.000 0.238 86 R C 2.413 178.715 176.300 0.003 0.000 1.136 86 R CA 2.062 58.171 56.100 0.015 0.000 0.959 86 R CB -0.186 30.120 30.300 0.010 0.000 0.856 86 R HN 0.618 nan 8.270 nan 0.000 0.437 87 Q N -0.126 119.681 119.800 0.011 0.000 2.123 87 Q HA -0.094 4.247 4.340 0.000 0.000 0.199 87 Q C 2.220 178.208 176.000 -0.020 0.000 0.966 87 Q CA 1.231 57.035 55.803 0.002 0.000 0.845 87 Q CB 0.003 28.752 28.738 0.018 0.000 0.907 87 Q HN 0.419 nan 8.270 nan 0.000 0.439 88 I N 0.479 121.035 120.570 -0.024 0.000 2.163 88 I HA -0.254 3.916 4.170 0.000 0.000 0.243 88 I C 2.345 178.369 176.117 -0.156 0.000 1.085 88 I CA 1.302 62.554 61.300 -0.080 0.000 1.347 88 I CB -0.755 37.208 38.000 -0.063 0.000 1.044 88 I HN 0.305 nan 8.210 nan 0.000 0.408 89 G N 0.336 109.067 108.800 -0.114 0.000 2.469 89 G HA2 -0.292 3.669 3.960 0.000 0.000 0.219 89 G HA3 -0.292 3.669 3.960 0.000 0.000 0.219 89 G C 1.292 176.139 174.900 -0.089 0.000 1.150 89 G CA 1.208 46.240 45.100 -0.113 0.000 0.763 89 G HN 0.289 nan 8.290 nan 0.000 0.561 90 D N 0.503 120.870 120.400 -0.055 0.000 2.149 90 D HA 0.082 4.722 4.640 0.000 0.000 0.201 90 D C 2.829 179.104 176.300 -0.043 0.000 0.972 90 D CA 1.028 55.005 54.000 -0.038 0.000 0.835 90 D CB -0.368 40.421 40.800 -0.019 0.000 0.966 90 D HN 0.267 nan 8.370 nan 0.000 0.476 91 A N 0.329 123.119 122.820 -0.051 0.000 1.933 91 A HA -0.121 4.200 4.320 0.000 0.000 0.218 91 A C 2.328 179.876 177.584 -0.060 0.000 1.175 91 A CA 0.905 52.916 52.037 -0.044 0.000 0.628 91 A CB -0.707 18.270 19.000 -0.038 0.000 0.814 91 A HN 0.227 nan 8.150 nan 0.000 0.444 92 L N -1.325 119.832 121.223 -0.111 0.000 2.056 92 L HA -0.148 4.193 4.340 0.000 0.000 0.207 92 L C 2.774 179.602 176.870 -0.070 0.000 1.078 92 L CA 1.553 56.318 54.840 -0.125 0.000 0.749 92 L CB -0.419 41.488 42.059 -0.253 0.000 0.901 92 L HN 0.382 nan 8.230 nan 0.000 0.433 93 R N 0.326 120.788 120.500 -0.062 0.000 2.091 93 R HA -0.196 4.144 4.340 0.000 0.000 0.238 93 R C 2.308 178.597 176.300 -0.018 0.000 1.136 93 R CA 1.543 57.622 56.100 -0.035 0.000 0.959 93 R CB -0.040 30.243 30.300 -0.028 0.000 0.856 93 R HN 0.305 nan 8.270 nan 0.000 0.437 94 K N -0.045 120.346 120.400 -0.016 0.000 2.147 94 K HA -0.108 4.213 4.320 0.000 0.000 0.205 94 K C 1.301 177.905 176.600 0.007 0.000 1.049 94 K CA 0.989 57.275 56.287 -0.002 0.000 0.936 94 K CB 0.102 32.601 32.500 -0.001 0.000 0.722 94 K HN 0.051 nan 8.250 nan 0.000 0.446 95 K N 0.789 121.191 120.400 0.004 0.000 2.397 95 K HA 0.124 4.444 4.320 0.000 0.000 0.202 95 K C 1.538 178.150 176.600 0.021 0.000 1.022 95 K CA -0.029 56.271 56.287 0.021 0.000 1.141 95 K CB 0.200 32.716 32.500 0.026 0.000 0.857 95 K HN 0.166 nan 8.250 nan 0.000 0.514 96 I N 1.547 122.119 120.570 0.005 0.000 2.151 96 I HA -0.369 3.801 4.170 0.000 0.000 0.243 96 I C 1.875 177.990 176.117 -0.003 0.000 1.080 96 I CA 1.733 63.028 61.300 -0.008 0.000 1.339 96 I CB 0.218 38.205 38.000 -0.021 0.000 1.039 96 I HN 0.125 nan 8.210 nan 0.000 0.409 97 K N -0.028 120.390 120.400 0.030 0.000 2.001 97 K HA -0.160 4.160 4.320 0.000 0.000 0.208 97 K C 1.959 178.602 176.600 0.072 0.000 1.048 97 K CA 2.069 58.408 56.287 0.088 0.000 0.932 97 K CB -0.379 32.188 32.500 0.111 0.000 0.715 97 K HN 0.448 nan 8.250 nan 0.000 0.437 98 V N -0.158 119.781 119.914 0.041 0.000 2.427 98 V HA -0.160 3.961 4.120 0.000 0.000 0.248 98 V C 2.139 178.293 176.094 0.100 0.000 1.051 98 V CA 1.173 63.497 62.300 0.040 0.000 1.048 98 V CB -0.674 31.253 31.823 0.174 0.000 0.666 98 V HN 0.119 nan 8.190 nan 0.000 0.456 99 L N 2.536 123.810 121.223 0.084 0.000 2.056 99 L HA 0.213 4.553 4.340 0.000 0.000 0.207 99 L C 2.495 179.396 176.870 0.051 0.000 1.078 99 L CA 2.248 57.139 54.840 0.086 0.000 0.749 99 L CB -1.432 40.666 42.059 0.065 0.000 0.901 99 L HN 0.329 nan 8.230 nan 0.000 0.433 100 G N -1.620 107.177 108.800 -0.006 0.000 2.440 100 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 100 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 100 G C 1.647 176.531 174.900 -0.028 0.000 1.154 100 G CA 0.973 46.025 45.100 -0.080 0.000 0.767 100 G HN 0.460 nan 8.290 nan 0.000 0.552 101 S N 0.006 115.715 115.700 0.015 0.000 2.368 101 S HA -0.097 4.374 4.470 0.000 0.000 0.225 101 S C 2.172 176.769 174.600 -0.004 0.000 1.030 101 S CA 1.134 59.272 58.200 -0.104 0.000 0.999 101 S CB -0.254 62.531 63.200 -0.691 0.000 0.844 101 S HN 0.283 nan 8.310 nan 0.000 0.459 102 L N 1.965 123.290 121.223 0.169 0.000 2.017 102 L HA -0.037 4.304 4.340 0.000 0.000 0.208 102 L C 2.138 179.073 176.870 0.108 0.000 1.073 102 L CA 1.610 56.589 54.840 0.232 0.000 0.745 102 L CB -0.896 41.294 42.059 0.217 0.000 0.894 102 L HN 0.128 nan 8.230 nan 0.000 0.432 103 V N -0.778 119.176 119.914 0.068 0.000 2.252 103 V HA -0.331 3.789 4.120 0.000 0.000 0.249 103 V C 2.788 178.898 176.094 0.026 0.000 1.056 103 V CA 2.025 64.345 62.300 0.035 0.000 1.022 103 V CB -1.215 30.606 31.823 -0.003 0.000 0.641 103 V HN 0.678 nan 8.190 nan 0.000 0.445 104 S N -0.278 115.436 115.700 0.024 0.000 2.374 104 S HA -0.228 4.243 4.470 0.000 0.000 0.227 104 S C 1.936 176.564 174.600 0.046 0.000 1.037 104 S CA 2.219 60.443 58.200 0.039 0.000 1.024 104 S CB -0.377 62.877 63.200 0.091 0.000 0.861 104 S HN 0.439 nan 8.310 nan 0.000 0.456 105 L N 1.334 122.583 121.223 0.044 0.000 2.072 105 L HA 0.148 4.488 4.340 0.000 0.000 0.205 105 L C 2.344 179.235 176.870 0.035 0.000 1.079 105 L CA 2.327 57.195 54.840 0.048 0.000 0.752 105 L CB -0.687 41.423 42.059 0.085 0.000 0.906 105 L HN 0.430 nan 8.230 nan 0.000 0.436 106 E N -1.447 118.781 120.200 0.047 0.000 2.190 106 E HA -0.144 4.206 4.350 0.000 0.000 0.191 106 E C 2.071 178.757 176.600 0.144 0.000 0.978 106 E CA 0.607 57.040 56.400 0.056 0.000 0.839 106 E CB 0.023 29.750 29.700 0.046 0.000 0.787 106 E HN 0.446 nan 8.360 nan 0.000 0.473 107 M N -1.055 118.631 119.600 0.144 0.000 2.429 107 M HA 0.103 4.583 4.480 0.000 0.000 0.265 107 M C 1.293 177.722 176.300 0.216 0.000 1.120 107 M CA 2.048 57.478 55.300 0.217 0.000 1.173 107 M CB 0.750 33.382 32.600 0.053 0.000 1.343 107 M HN 0.267 nan 8.290 nan 0.000 0.464 108 G N 1.561 110.406 108.800 0.075 0.000 2.229 108 G HA2 -0.176 3.784 3.960 0.000 0.000 0.189 108 G HA3 -0.176 3.784 3.960 0.000 0.000 0.189 108 G C 0.155 175.035 174.900 -0.034 0.000 1.000 108 G CA 0.290 45.396 45.100 0.011 0.000 0.663 108 G HN 0.586 nan 8.290 nan 0.000 0.493 109 K N 1.723 122.097 120.400 -0.043 0.000 2.168 109 K HA 0.585 4.905 4.320 0.000 0.000 0.258 109 K C 1.191 177.786 176.600 -0.009 0.000 1.010 109 K CA -0.291 55.953 56.287 -0.072 0.000 0.929 109 K CB 1.310 33.722 32.500 -0.145 0.000 0.998 109 K HN 0.824 nan 8.250 nan 0.000 0.479 110 I N -0.401 120.175 120.570 0.010 0.000 2.892 110 I HA -0.078 4.092 4.170 0.000 0.000 0.287 110 I C 1.320 177.498 176.117 0.102 0.000 1.205 110 I CA -0.605 60.746 61.300 0.085 0.000 1.409 110 I CB 0.271 38.325 38.000 0.089 0.000 1.367 110 I HN 0.801 nan 8.210 nan 0.000 0.597 111 Y N 4.583 124.923 120.300 0.067 0.000 2.069 111 Y HA -0.268 4.283 4.550 0.000 0.000 0.278 111 Y C 2.234 178.151 175.900 0.028 0.000 1.175 111 Y CA 2.539 60.680 58.100 0.068 0.000 1.134 111 Y CB -0.394 38.155 38.460 0.148 0.000 0.965 111 Y HN 0.505 nan 8.280 nan 0.000 0.498 112 V N 0.697 120.582 119.914 -0.048 0.000 2.469 112 V HA -0.287 3.834 4.120 0.000 0.000 0.251 112 V C 2.038 178.030 176.094 -0.171 0.000 1.064 112 V CA 2.608 64.810 62.300 -0.163 0.000 1.066 112 V CB -0.447 31.373 31.823 -0.004 0.000 0.667 112 V HN 0.606 nan 8.190 nan 0.000 0.461 113 E N -0.466 119.671 120.200 -0.105 0.000 2.208 113 E HA -0.062 4.288 4.350 0.000 0.000 0.193 113 E C 2.127 178.655 176.600 -0.120 0.000 0.988 113 E CA 0.845 57.193 56.400 -0.087 0.000 0.828 113 E CB -0.364 29.299 29.700 -0.062 0.000 0.763 113 E HN 0.716 nan 8.360 nan 0.000 0.478 114 G N 0.973 109.678 108.800 -0.159 0.000 2.404 114 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 114 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 114 G C 1.722 176.510 174.900 -0.186 0.000 1.174 114 G CA 0.525 45.532 45.100 -0.155 0.000 0.780 114 G HN 0.105 nan 8.290 nan 0.000 0.537 115 V N 1.627 121.348 119.914 -0.322 0.000 2.343 115 V HA -0.082 4.038 4.120 0.000 0.000 0.247 115 V C 3.158 179.163 176.094 -0.148 0.000 1.051 115 V CA 2.036 64.168 62.300 -0.280 0.000 1.036 115 V CB -1.058 30.507 31.823 -0.430 0.000 0.654 115 V HN 0.438 nan 8.190 nan 0.000 0.451 116 G N -0.672 108.052 108.800 -0.126 0.000 2.442 116 G HA2 -0.325 3.635 3.960 0.000 0.000 0.219 116 G HA3 -0.325 3.635 3.960 0.000 0.000 0.219 116 G C 1.523 176.400 174.900 -0.038 0.000 1.141 116 G CA 1.056 46.119 45.100 -0.061 0.000 0.763 116 G HN 0.601 nan 8.290 nan 0.000 0.554 117 E N -0.074 120.106 120.200 -0.034 0.000 2.077 117 E HA -0.108 4.242 4.350 0.000 0.000 0.193 117 E C 2.606 179.181 176.600 -0.041 0.000 0.989 117 E CA 1.150 57.538 56.400 -0.020 0.000 0.800 117 E CB -0.108 29.598 29.700 0.010 0.000 0.746 117 E HN 0.243 nan 8.360 nan 0.000 0.452 118 V N 0.971 120.871 119.914 -0.024 0.000 2.343 118 V HA -0.264 3.856 4.120 0.000 0.000 0.247 118 V C 2.518 178.616 176.094 0.006 0.000 1.051 118 V CA 2.054 64.359 62.300 0.009 0.000 1.036 118 V CB -0.671 31.144 31.823 -0.013 0.000 0.654 118 V HN 0.308 nan 8.190 nan 0.000 0.451 119 Q N 0.205 119.993 119.800 -0.020 0.000 2.135 119 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 119 Q C 2.181 178.185 176.000 0.007 0.000 0.981 119 Q CA 1.748 57.545 55.803 -0.010 0.000 0.856 119 Q CB -0.281 28.446 28.738 -0.018 0.000 0.902 119 Q HN 0.642 nan 8.270 nan 0.000 0.425 120 E N -0.923 119.260 120.200 -0.029 0.000 2.085 120 E HA -0.215 4.135 4.350 0.000 0.000 0.194 120 E C 1.748 178.334 176.600 -0.023 0.000 0.994 120 E CA 1.185 57.547 56.400 -0.063 0.000 0.801 120 E CB -0.435 29.096 29.700 -0.282 0.000 0.743 120 E HN 0.442 nan 8.360 nan 0.000 0.453 121 Y N 1.832 122.019 120.300 -0.189 0.000 2.163 121 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 121 Y C 2.401 178.269 175.900 -0.055 0.000 1.136 121 Y CA 0.562 58.574 58.100 -0.146 0.000 1.147 121 Y CB -0.637 37.743 38.460 -0.133 0.000 0.987 121 Y HN -0.221 nan 8.280 nan 0.000 0.509 122 V N 0.628 120.606 119.914 0.106 0.000 2.282 122 V HA -0.328 3.792 4.120 0.000 0.000 0.249 122 V C 2.185 178.322 176.094 0.072 0.000 1.057 122 V CA 2.330 64.645 62.300 0.024 0.000 1.032 122 V CB -0.680 31.137 31.823 -0.010 0.000 0.645 122 V HN 0.315 nan 8.190 nan 0.000 0.447 123 D N -0.479 119.971 120.400 0.083 0.000 2.144 123 D HA -0.119 4.521 4.640 0.000 0.000 0.200 123 D C 2.093 178.480 176.300 0.144 0.000 0.978 123 D CA 1.222 55.278 54.000 0.093 0.000 0.833 123 D CB -0.284 40.558 40.800 0.070 0.000 0.961 123 D HN 0.340 nan 8.370 nan 0.000 0.470 124 V N 0.270 120.294 119.914 0.183 0.000 2.667 124 V HA -0.189 3.931 4.120 0.000 0.000 0.252 124 V C 2.276 178.513 176.094 0.237 0.000 1.065 124 V CA 1.117 63.561 62.300 0.240 0.000 1.083 124 V CB -0.243 31.767 31.823 0.312 0.000 0.692 124 V HN 0.256 nan 8.190 nan 0.000 0.468 125 C N 0.112 119.530 119.300 0.198 0.000 2.453 125 C HA -0.108 4.352 4.460 0.000 0.000 0.277 125 C C 2.387 177.440 174.990 0.105 0.000 1.262 125 C CA 1.130 60.233 59.018 0.142 0.000 1.718 125 C CB -1.012 26.784 27.740 0.092 0.000 2.031 125 C HN 0.633 nan 8.230 nan 0.000 0.480 126 D N -0.630 119.833 120.400 0.105 0.000 2.144 126 D HA -0.140 4.500 4.640 0.000 0.000 0.199 126 D C 1.706 178.071 176.300 0.107 0.000 0.984 126 D CA 1.232 55.282 54.000 0.083 0.000 0.834 126 D CB -0.546 40.300 40.800 0.075 0.000 0.955 126 D HN 0.623 nan 8.370 nan 0.000 0.465 127 Y N 1.750 122.063 120.300 0.021 0.000 2.145 127 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 127 Y C 2.295 178.190 175.900 -0.010 0.000 1.145 127 Y CA 1.644 59.751 58.100 0.011 0.000 1.148 127 Y CB -0.434 38.042 38.460 0.026 0.000 0.981 127 Y HN -0.048 nan 8.280 nan 0.000 0.507 128 A N -0.804 122.027 122.820 0.019 0.000 1.972 128 A HA -0.136 4.184 4.320 0.000 0.000 0.219 128 A C 2.326 179.833 177.584 -0.129 0.000 1.169 128 A CA 1.821 53.805 52.037 -0.088 0.000 0.635 128 A CB -1.275 17.730 19.000 0.008 0.000 0.810 128 A HN 0.341 nan 8.150 nan 0.000 0.446 129 V N -0.047 119.823 119.914 -0.073 0.000 2.343 129 V HA -0.205 3.915 4.120 0.000 0.000 0.247 129 V C 2.815 178.833 176.094 -0.126 0.000 1.051 129 V CA 1.947 64.202 62.300 -0.076 0.000 1.036 129 V CB -1.510 30.293 31.823 -0.034 0.000 0.654 129 V HN 0.601 nan 8.190 nan 0.000 0.451 130 G N -0.246 108.459 108.800 -0.159 0.000 2.446 130 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 130 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 130 G C 1.591 176.332 174.900 -0.265 0.000 1.168 130 G CA 0.922 45.904 45.100 -0.197 0.000 0.771 130 G HN 0.463 nan 8.290 nan 0.000 0.551 131 L N 1.626 122.627 121.223 -0.369 0.000 2.191 131 L HA -0.102 4.238 4.340 0.000 0.000 0.212 131 L C 3.218 179.875 176.870 -0.355 0.000 1.103 131 L CA 1.341 55.932 54.840 -0.414 0.000 0.769 131 L CB -0.354 41.419 42.059 -0.477 0.000 0.908 131 L HN 0.456 nan 8.230 nan 0.000 0.438 132 S N -0.303 115.240 115.700 -0.261 0.000 2.469 132 S HA -0.153 4.318 4.470 0.000 0.000 0.238 132 S C 1.760 176.237 174.600 -0.205 0.000 0.998 132 S CA 0.679 58.748 58.200 -0.219 0.000 0.957 132 S CB -0.237 62.871 63.200 -0.154 0.000 0.764 132 S HN 0.463 nan 8.310 nan 0.000 0.514 133 R N -0.560 119.822 120.500 -0.196 0.000 2.432 133 R HA 0.443 4.783 4.340 0.000 0.000 0.260 133 R C 1.040 177.235 176.300 -0.176 0.000 0.935 133 R CA 0.126 56.129 56.100 -0.162 0.000 1.080 133 R CB 0.094 30.320 30.300 -0.123 0.000 1.155 133 R HN 0.488 nan 8.270 nan 0.000 0.531 134 M N 0.157 119.610 119.600 -0.244 0.000 2.363 134 M HA 0.214 4.694 4.480 0.000 0.000 0.243 134 M C 0.570 176.661 176.300 -0.348 0.000 1.364 134 M CA -0.039 55.113 55.300 -0.248 0.000 1.104 134 M CB 0.496 32.952 32.600 -0.239 0.000 1.570 134 M HN -0.009 nan 8.290 nan 0.000 0.564 135 I N 1.235 121.457 120.570 -0.580 0.000 2.845 135 I HA 0.442 4.612 4.170 0.000 0.000 0.296 135 I C 0.330 176.118 176.117 -0.547 0.000 1.216 135 I CA 0.316 61.014 61.300 -1.002 0.000 1.438 135 I CB -0.390 36.828 38.000 -1.303 0.000 1.342 135 I HN 0.298 nan 8.210 nan 0.000 0.577 136 G N 3.095 111.638 108.800 -0.429 0.000 2.368 136 G HA2 0.457 4.417 3.960 0.000 0.000 0.302 136 G HA3 0.457 4.417 3.960 0.000 0.000 0.302 136 G C -0.860 174.257 174.900 0.362 0.000 1.329 136 G CA -0.445 44.725 45.100 0.116 0.000 0.935 136 G HN 1.068 nan 8.290 nan 0.000 0.590 137 G N -0.523 108.609 108.800 0.552 0.000 2.667 137 G HA2 0.878 4.838 3.960 0.000 0.000 0.310 137 G HA3 0.878 4.838 3.960 0.000 0.000 0.310 137 G C -2.476 172.582 174.900 0.263 0.000 1.259 137 G CA -1.102 44.307 45.100 0.515 0.000 1.019 137 G HN 0.653 nan 8.290 nan 0.000 0.496 138 P HA 0.291 nan 4.420 nan 0.000 0.274 138 P C -0.355 177.005 177.300 0.099 0.000 1.231 138 P CA -0.323 62.853 63.100 0.127 0.000 0.790 138 P CB 1.448 33.213 31.700 0.109 0.000 0.951 139 V N 3.513 123.471 119.914 0.072 0.000 2.488 139 V HA 0.165 4.285 4.120 0.000 0.000 0.277 139 V C 0.704 176.830 176.094 0.053 0.000 1.046 139 V CA -0.106 62.228 62.300 0.056 0.000 0.986 139 V CB 0.124 31.972 31.823 0.041 0.000 0.989 139 V HN 0.354 nan 8.190 nan 0.000 0.475 140 L N 7.157 128.411 121.223 0.052 0.000 2.334 140 L HA 0.571 4.911 4.340 0.000 0.000 0.273 140 L C -2.278 174.620 176.870 0.047 0.000 1.013 140 L CA -1.867 53.001 54.840 0.047 0.000 0.816 140 L CB 2.454 44.539 42.059 0.044 0.000 1.278 140 L HN 0.441 nan 8.230 nan 0.000 0.431 141 P HA 0.102 nan 4.420 nan 0.000 0.287 141 P C -0.541 176.782 177.300 0.038 0.000 1.307 141 P CA -0.249 62.877 63.100 0.043 0.000 0.777 141 P CB 1.500 33.220 31.700 0.033 0.000 0.883 142 S N 2.085 117.816 115.700 0.051 0.000 2.585 142 S HA 0.040 4.510 4.470 0.000 0.000 0.273 142 S C 1.330 175.931 174.600 0.003 0.000 1.339 142 S CA -0.391 57.829 58.200 0.032 0.000 1.028 142 S CB 0.375 63.616 63.200 0.067 0.000 0.906 142 S HN 0.565 nan 8.310 nan 0.000 0.528 143 E N 2.820 123.001 120.200 -0.031 0.000 2.481 143 E HA 0.020 4.370 4.350 0.000 0.000 0.195 143 E C -0.053 176.494 176.600 -0.089 0.000 1.047 143 E CA 0.168 56.540 56.400 -0.048 0.000 0.867 143 E CB 0.087 29.758 29.700 -0.049 0.000 0.858 143 E HN 0.510 nan 8.360 nan 0.000 0.513 144 R N 2.059 122.471 120.500 -0.148 0.000 2.294 144 R HA 0.355 4.695 4.340 0.000 0.000 0.319 144 R C -2.550 173.672 176.300 -0.130 0.000 0.984 144 R CA -2.378 53.554 56.100 -0.280 0.000 0.861 144 R CB 0.790 30.621 30.300 -0.782 0.000 1.104 144 R HN 0.008 nan 8.270 nan 0.000 0.451 145 P HA 0.005 nan 4.420 nan 0.000 0.268 145 P C 0.458 177.783 177.300 0.041 0.000 1.205 145 P CA 0.438 63.538 63.100 0.000 0.000 0.771 145 P CB 0.693 32.385 31.700 -0.013 0.000 0.858 146 G N 1.041 109.810 108.800 -0.053 0.000 2.249 146 G HA2 -0.232 3.728 3.960 0.000 0.000 0.273 146 G HA3 -0.232 3.728 3.960 0.000 0.000 0.273 146 G C -0.376 174.004 174.900 -0.866 0.000 1.036 146 G CA 0.050 44.839 45.100 -0.518 0.000 0.824 146 G HN 0.684 nan 8.290 nan 0.000 0.504 147 H N -0.445 118.424 119.070 -0.335 0.000 2.589 147 H HA 0.694 5.250 4.556 0.000 0.000 0.351 147 H C 0.360 175.799 175.328 0.184 0.000 1.074 147 H CA 0.259 56.245 56.048 -0.104 0.000 1.203 147 H CB 1.782 31.500 29.762 -0.072 0.000 1.558 147 H HN 0.578 nan 8.280 nan 0.000 0.522 148 A N 2.848 125.891 122.820 0.372 0.000 2.310 148 A HA 0.573 4.893 4.320 0.000 0.000 0.299 148 A C -1.057 176.618 177.584 0.152 0.000 1.147 148 A CA -0.477 51.706 52.037 0.243 0.000 0.818 148 A CB 0.394 19.496 19.000 0.171 0.000 1.096 148 A HN 0.503 nan 8.150 nan 0.000 0.495 149 L N 3.873 125.161 121.223 0.108 0.000 2.372 149 L HA 0.767 5.107 4.340 0.000 0.000 0.274 149 L C -0.700 176.203 176.870 0.056 0.000 0.988 149 L CA -0.384 54.500 54.840 0.074 0.000 0.833 149 L CB 1.240 43.338 42.059 0.064 0.000 1.236 149 L HN 0.694 nan 8.230 nan 0.000 0.410 150 I N 0.593 121.188 120.570 0.043 0.000 2.730 150 I HA 0.615 4.785 4.170 0.000 0.000 0.298 150 I C -1.022 175.109 176.117 0.025 0.000 1.089 150 I CA -0.688 60.636 61.300 0.041 0.000 1.041 150 I CB 2.244 40.268 38.000 0.039 0.000 1.235 150 I HN 0.692 nan 8.210 nan 0.000 0.423 151 E N 4.408 124.634 120.200 0.044 0.000 2.146 151 E HA 0.271 4.621 4.350 0.000 0.000 0.282 151 E C -1.124 175.490 176.600 0.024 0.000 0.989 151 E CA -0.634 55.770 56.400 0.007 0.000 0.799 151 E CB 1.073 30.816 29.700 0.071 0.000 1.088 151 E HN 0.522 nan 8.360 nan 0.000 0.397 152 Q N 3.489 123.233 119.800 -0.093 0.000 2.274 152 Q HA 0.267 4.608 4.340 0.000 0.000 0.260 152 Q C -1.330 174.571 176.000 -0.166 0.000 0.974 152 Q CA -0.401 55.386 55.803 -0.026 0.000 0.876 152 Q CB 1.456 30.185 28.738 -0.015 0.000 1.297 152 Q HN 0.511 nan 8.270 nan 0.000 0.446 153 W N 1.828 123.201 121.300 0.121 0.000 2.587 153 W HA 0.446 5.106 4.660 0.000 0.000 0.324 153 W C 0.159 176.760 176.519 0.138 0.000 1.040 153 W CA -0.424 57.028 57.345 0.177 0.000 1.222 153 W CB 1.316 30.975 29.460 0.332 0.000 1.381 153 W HN 0.347 nan 8.180 nan 0.000 0.483 154 N N 2.561 121.473 118.700 0.353 0.000 2.284 154 N HA 0.430 5.170 4.740 0.000 0.000 0.289 154 N C -2.850 172.854 175.510 0.324 0.000 1.179 154 N CA -1.868 51.345 53.050 0.271 0.000 0.774 154 N CB 2.266 40.868 38.487 0.191 0.000 1.548 154 N HN -0.116 nan 8.380 nan 0.000 0.473 155 P HA -0.047 nan 4.420 nan 0.000 0.265 155 P C 1.327 178.821 177.300 0.324 0.000 1.187 155 P CA -0.159 63.183 63.100 0.404 0.000 0.766 155 P CB 0.627 32.685 31.700 0.596 0.000 0.820 156 V N 0.653 120.715 119.914 0.246 0.000 2.667 156 V HA 0.175 4.295 4.120 0.000 0.000 0.252 156 V C 1.226 177.276 176.094 -0.074 0.000 1.065 156 V CA 1.754 64.118 62.300 0.106 0.000 1.083 156 V CB -1.483 30.404 31.823 0.106 0.000 0.692 156 V HN 0.823 nan 8.190 nan 0.000 0.468 157 G N 0.799 109.523 108.800 -0.127 0.000 2.039 157 G HA2 -0.063 3.897 3.960 0.000 0.000 0.207 157 G HA3 -0.063 3.897 3.960 0.000 0.000 0.207 157 G C -0.623 174.084 174.900 -0.322 0.000 1.133 157 G CA -0.139 44.545 45.100 -0.692 0.000 1.296 157 G HN 0.998 nan 8.290 nan 0.000 0.459 158 L N 1.827 122.926 121.223 -0.207 0.000 2.282 158 L HA 0.827 5.167 4.340 0.000 0.000 0.288 158 L C -0.170 176.736 176.870 0.061 0.000 1.033 158 L CA -0.894 53.935 54.840 -0.019 0.000 0.807 158 L CB 1.843 43.884 42.059 -0.031 0.000 1.209 158 L HN 0.552 nan 8.230 nan 0.000 0.423 159 V N 5.445 125.439 119.914 0.134 0.000 2.333 159 V HA 0.579 4.699 4.120 0.000 0.000 0.274 159 V C 0.924 177.124 176.094 0.176 0.000 1.028 159 V CA -0.227 62.173 62.300 0.166 0.000 0.851 159 V CB 0.821 32.789 31.823 0.241 0.000 1.000 159 V HN 0.981 nan 8.190 nan 0.000 0.456 160 G N 5.443 114.344 108.800 0.168 0.000 2.370 160 G HA2 0.625 4.585 3.960 0.000 0.000 0.272 160 G HA3 0.625 4.585 3.960 0.000 0.000 0.272 160 G C -0.659 174.374 174.900 0.222 0.000 1.208 160 G CA -0.306 44.918 45.100 0.205 0.000 0.856 160 G HN 0.653 nan 8.290 nan 0.000 0.500 161 I N 2.355 123.092 120.570 0.277 0.000 2.439 161 I HA 0.334 4.505 4.170 0.000 0.000 0.285 161 I C -0.482 175.844 176.117 0.348 0.000 1.021 161 I CA -0.459 61.009 61.300 0.280 0.000 1.091 161 I CB 2.035 40.189 38.000 0.256 0.000 1.242 161 I HN 0.231 nan 8.210 nan 0.000 0.439 162 I N 5.840 126.550 120.570 0.233 0.000 2.362 162 I HA 0.381 4.551 4.170 0.000 0.000 0.289 162 I C 0.297 176.396 176.117 -0.029 0.000 0.994 162 I CA -0.246 61.142 61.300 0.147 0.000 1.158 162 I CB 1.896 39.992 38.000 0.159 0.000 1.315 162 I HN 0.599 nan 8.210 nan 0.000 0.451 163 T N 2.673 117.279 114.554 0.088 0.000 2.950 163 T HA 0.852 5.202 4.350 0.000 0.000 0.288 163 T C -0.060 174.616 174.700 -0.039 0.000 1.035 163 T CA -0.815 61.317 62.100 0.053 0.000 1.028 163 T CB 1.992 71.040 68.868 0.301 0.000 1.109 163 T HN 0.543 nan 8.240 nan 0.000 0.514 164 A N 0.770 123.550 122.820 -0.067 0.000 2.246 164 A HA 0.640 4.960 4.320 0.000 0.000 0.291 164 A C 0.824 178.391 177.584 -0.028 0.000 1.103 164 A CA -0.795 51.184 52.037 -0.096 0.000 0.844 164 A CB -0.126 18.749 19.000 -0.209 0.000 1.136 164 A HN 1.090 nan 8.150 nan 0.000 0.500 165 F N 0.677 120.603 119.950 -0.040 0.000 2.259 165 F HA -0.066 4.461 4.527 0.000 0.000 0.298 165 F C 1.776 177.468 175.800 -0.180 0.000 1.088 165 F CA 1.271 59.190 58.000 -0.136 0.000 1.358 165 F CB -0.635 38.192 39.000 -0.288 0.000 1.040 165 F HN 0.530 nan 8.300 nan 0.000 0.505 166 N N 0.572 118.805 118.700 -0.778 0.000 2.331 166 N HA -0.151 4.590 4.740 0.000 0.000 0.180 166 N C -0.163 175.071 175.510 -0.460 0.000 1.019 166 N CA 0.862 53.582 53.050 -0.549 0.000 0.881 166 N CB -0.816 37.388 38.487 -0.471 0.000 0.972 166 N HN 0.413 nan 8.380 nan 0.000 0.435 167 F N 1.046 120.903 119.950 -0.155 0.000 2.550 167 F HA 0.421 4.948 4.527 0.000 0.000 0.348 167 F C -1.670 174.091 175.800 -0.066 0.000 1.219 167 F CA -2.002 55.925 58.000 -0.120 0.000 1.203 167 F CB 1.944 40.838 39.000 -0.177 0.000 1.436 167 F HN -0.094 nan 8.300 nan 0.000 0.541 168 P HA -0.056 nan 4.420 nan 0.000 0.229 168 P C 1.185 178.640 177.300 0.258 0.000 1.160 168 P CA 0.956 64.165 63.100 0.181 0.000 0.777 168 P CB 0.776 32.556 31.700 0.133 0.000 0.814 169 V N 0.208 120.211 119.914 0.149 0.000 2.627 169 V HA 0.109 4.229 4.120 0.000 0.000 0.239 169 V C 2.729 178.775 176.094 -0.079 0.000 1.077 169 V CA 1.488 63.867 62.300 0.133 0.000 1.103 169 V CB -1.324 30.582 31.823 0.138 0.000 0.802 169 V HN 0.010 nan 8.190 nan 0.000 0.482 170 A N 0.178 122.879 122.820 -0.199 0.000 1.898 170 A HA -0.126 4.194 4.320 0.000 0.000 0.216 170 A C 2.334 179.438 177.584 -0.800 0.000 1.181 170 A CA 2.022 53.690 52.037 -0.615 0.000 0.620 170 A CB -0.657 17.871 19.000 -0.787 0.000 0.819 170 A HN 0.289 nan 8.150 nan 0.000 0.442 171 V N -1.219 118.428 119.914 -0.445 0.000 2.295 171 V HA -0.298 3.822 4.120 0.000 0.000 0.246 171 V C 2.362 178.343 176.094 -0.189 0.000 1.049 171 V CA 2.210 64.399 62.300 -0.184 0.000 1.024 171 V CB -1.107 30.713 31.823 -0.004 0.000 0.648 171 V HN 0.707 nan 8.190 nan 0.000 0.447 172 Y N 1.985 122.026 120.300 -0.432 0.000 2.114 172 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 172 Y C 2.335 177.786 175.900 -0.749 0.000 1.165 172 Y CA 1.789 59.443 58.100 -0.743 0.000 1.148 172 Y CB -1.046 36.554 38.460 -1.433 0.000 0.972 172 Y HN 0.184 nan 8.280 nan 0.000 0.504 173 G N -0.309 107.823 108.800 -1.113 0.000 2.491 173 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 173 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 173 G C 1.434 175.830 174.900 -0.840 0.000 1.180 173 G CA 0.977 44.990 45.100 -1.812 0.000 0.774 173 G HN 0.535 nan 8.290 nan 0.000 0.562 174 W N 1.442 122.412 121.300 -0.550 0.000 2.325 174 W HA -0.042 4.618 4.660 0.000 0.000 0.299 174 W C 2.447 178.792 176.519 -0.290 0.000 1.215 174 W CA 1.052 58.205 57.345 -0.320 0.000 1.244 174 W CB -0.695 28.623 29.460 -0.237 0.000 1.140 174 W HN 0.265 nan 8.180 nan 0.000 0.523 175 N N -0.271 118.362 118.700 -0.111 0.000 2.251 175 N HA -0.137 4.603 4.740 0.000 0.000 0.181 175 N C 1.459 176.790 175.510 -0.299 0.000 1.019 175 N CA 1.153 54.139 53.050 -0.107 0.000 0.862 175 N CB -0.734 37.747 38.487 -0.011 0.000 0.992 175 N HN 0.170 nan 8.380 nan 0.000 0.429 176 N N 1.499 119.855 118.700 -0.573 0.000 2.025 176 N HA -0.114 4.626 4.740 0.000 0.000 0.194 176 N C 1.707 177.074 175.510 -0.239 0.000 1.044 176 N CA 1.853 54.577 53.050 -0.543 0.000 0.851 176 N CB -0.236 37.676 38.487 -0.958 0.000 1.036 176 N HN 0.170 nan 8.380 nan 0.000 0.422 177 A N 0.627 123.341 122.820 -0.177 0.000 1.883 177 A HA -0.128 4.192 4.320 0.000 0.000 0.217 177 A C 2.133 179.677 177.584 -0.067 0.000 1.186 177 A CA 1.425 53.449 52.037 -0.021 0.000 0.624 177 A CB -0.758 18.284 19.000 0.071 0.000 0.822 177 A HN 0.371 nan 8.150 nan 0.000 0.444 178 I N -0.197 120.266 120.570 -0.178 0.000 2.202 178 I HA -0.186 3.984 4.170 0.000 0.000 0.242 178 I C 2.985 178.904 176.117 -0.330 0.000 1.091 178 I CA 1.378 62.504 61.300 -0.290 0.000 1.368 178 I CB -1.766 35.940 38.000 -0.491 0.000 1.058 178 I HN 0.357 nan 8.210 nan 0.000 0.410 179 A N 0.852 123.432 122.820 -0.401 0.000 1.883 179 A HA -0.198 4.122 4.320 0.000 0.000 0.217 179 A C 2.280 179.940 177.584 0.125 0.000 1.186 179 A CA 1.474 53.455 52.037 -0.094 0.000 0.624 179 A CB -0.879 18.158 19.000 0.062 0.000 0.822 179 A HN 0.301 nan 8.150 nan 0.000 0.444 180 L N -0.218 121.083 121.223 0.130 0.000 2.017 180 L HA -0.139 4.201 4.340 0.000 0.000 0.208 180 L C 2.736 179.808 176.870 0.336 0.000 1.073 180 L CA 2.504 57.552 54.840 0.346 0.000 0.745 180 L CB -1.320 40.890 42.059 0.252 0.000 0.894 180 L HN 0.394 nan 8.230 nan 0.000 0.432 181 T N -1.950 112.679 114.554 0.125 0.000 2.803 181 T HA -0.215 4.135 4.350 0.000 0.000 0.269 181 T C 1.677 176.359 174.700 -0.030 0.000 1.052 181 T CA 1.537 63.643 62.100 0.010 0.000 1.136 181 T CB -0.492 68.336 68.868 -0.067 0.000 0.864 181 T HN 0.375 nan 8.240 nan 0.000 0.467 182 C N 1.212 120.536 119.300 0.039 0.000 2.578 182 C HA 0.506 4.966 4.460 0.000 0.000 0.285 182 C C 2.027 177.106 174.990 0.148 0.000 1.297 182 C CA -0.484 58.584 59.018 0.082 0.000 1.690 182 C CB -1.502 26.347 27.740 0.182 0.000 1.773 182 C HN 0.809 nan 8.230 nan 0.000 0.594 183 G N 2.094 110.970 108.800 0.128 0.000 2.147 183 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 183 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 183 G C -0.246 174.952 174.900 0.496 0.000 1.005 183 G CA -0.074 45.070 45.100 0.072 0.000 0.713 183 G HN 0.563 nan 8.290 nan 0.000 0.515 184 N N -0.541 118.520 118.700 0.602 0.000 2.482 184 N HA 0.635 5.376 4.740 0.000 0.000 0.279 184 N C 0.428 176.297 175.510 0.598 0.000 1.182 184 N CA 0.228 53.659 53.050 0.635 0.000 0.969 184 N CB 2.119 40.853 38.487 0.412 0.000 1.201 184 N HN 0.648 nan 8.380 nan 0.000 0.523 185 V N -2.079 118.114 119.914 0.466 0.000 2.630 185 V HA 0.625 4.746 4.120 0.000 0.000 0.305 185 V C -0.004 176.187 176.094 0.161 0.000 1.046 185 V CA -0.812 61.615 62.300 0.212 0.000 0.934 185 V CB 1.048 32.997 31.823 0.210 0.000 1.003 185 V HN 0.600 nan 8.190 nan 0.000 0.451 186 C N 4.086 123.456 119.300 0.117 0.000 2.435 186 C HA 0.799 5.259 4.460 0.000 0.000 0.333 186 C C -0.122 174.983 174.990 0.191 0.000 1.202 186 C CA -0.571 58.549 59.018 0.170 0.000 1.830 186 C CB 0.873 28.725 27.740 0.186 0.000 2.326 186 C HN 1.015 nan 8.230 nan 0.000 0.507 187 L N 2.532 123.895 121.223 0.233 0.000 2.381 187 L HA 0.608 4.948 4.340 0.000 0.000 0.274 187 L C -1.629 175.464 176.870 0.372 0.000 0.988 187 L CA -0.066 54.925 54.840 0.251 0.000 0.824 187 L CB 1.025 43.199 42.059 0.192 0.000 1.263 187 L HN 0.809 nan 8.230 nan 0.000 0.410 188 W N 6.692 128.063 121.300 0.119 0.000 2.471 188 W HA 0.435 5.096 4.660 0.000 0.000 0.318 188 W C -1.096 175.443 176.519 0.033 0.000 1.034 188 W CA -1.284 56.102 57.345 0.069 0.000 1.224 188 W CB 1.284 30.663 29.460 -0.135 0.000 1.335 188 W HN 0.376 nan 8.180 nan 0.000 0.452 189 K N 5.248 125.778 120.400 0.215 0.000 2.464 189 K HA 0.481 4.801 4.320 0.000 0.000 0.252 189 K C 0.345 176.871 176.600 -0.124 0.000 1.000 189 K CA -0.374 55.879 56.287 -0.057 0.000 0.951 189 K CB 0.403 32.932 32.500 0.049 0.000 1.183 189 K HN 0.714 nan 8.250 nan 0.000 0.445 190 G N 1.841 110.315 108.800 -0.542 0.000 2.599 190 G HA2 0.388 4.348 3.960 0.000 0.000 0.264 190 G HA3 0.388 4.348 3.960 0.000 0.000 0.264 190 G C -0.397 174.443 174.900 -0.100 0.000 1.200 190 G CA -0.572 44.349 45.100 -0.298 0.000 0.896 190 G HN 0.723 nan 8.290 nan 0.000 0.536 191 A N 0.909 123.735 122.820 0.010 0.000 2.540 191 A HA 0.411 4.731 4.320 0.000 0.000 0.239 191 A C -0.808 176.797 177.584 0.034 0.000 1.061 191 A CA -0.562 51.512 52.037 0.062 0.000 0.758 191 A CB 0.293 19.385 19.000 0.153 0.000 0.991 191 A HN 0.420 nan 8.150 nan 0.000 0.502 192 P HA -0.147 nan 4.420 nan 0.000 0.218 192 P C 1.395 178.716 177.300 0.035 0.000 1.148 192 P CA 2.105 65.218 63.100 0.022 0.000 0.822 192 P CB -0.041 31.679 31.700 0.033 0.000 0.784 193 T N -5.527 109.082 114.554 0.092 0.000 3.129 193 T HA 0.030 4.380 4.350 0.000 0.000 0.251 193 T C 0.963 175.749 174.700 0.144 0.000 1.117 193 T CA 0.940 63.111 62.100 0.118 0.000 1.034 193 T CB -1.038 67.944 68.868 0.191 0.000 0.968 193 T HN 0.179 nan 8.240 nan 0.000 0.526 194 T N -0.867 113.751 114.554 0.107 0.000 3.448 194 T HA 0.397 4.747 4.350 0.000 0.000 0.271 194 T C -1.673 173.013 174.700 -0.022 0.000 1.002 194 T CA -1.106 61.037 62.100 0.071 0.000 0.995 194 T CB 0.946 69.878 68.868 0.107 0.000 1.153 194 T HN 0.063 nan 8.240 nan 0.000 0.510 195 P HA 0.056 nan 4.420 nan 0.000 0.221 195 P C 1.626 178.864 177.300 -0.104 0.000 1.150 195 P CA 0.358 63.390 63.100 -0.113 0.000 0.800 195 P CB 0.161 31.807 31.700 -0.090 0.000 0.787 196 L N -0.499 120.681 121.223 -0.072 0.000 2.046 196 L HA -0.136 4.204 4.340 0.000 0.000 0.208 196 L C 2.582 179.433 176.870 -0.032 0.000 1.077 196 L CA 1.976 56.777 54.840 -0.064 0.000 0.747 196 L CB -1.791 40.224 42.059 -0.074 0.000 0.896 196 L HN 0.002 nan 8.230 nan 0.000 0.432 197 T N -1.017 113.535 114.554 -0.004 0.000 2.746 197 T HA -0.163 4.187 4.350 0.000 0.000 0.267 197 T C 2.162 176.892 174.700 0.050 0.000 1.039 197 T CA 1.587 63.718 62.100 0.052 0.000 1.142 197 T CB -0.135 68.786 68.868 0.088 0.000 0.866 197 T HN 0.270 nan 8.240 nan 0.000 0.444 198 S N 0.973 116.601 115.700 -0.120 0.000 2.353 198 S HA -0.108 4.362 4.470 0.000 0.000 0.222 198 S C 2.352 176.840 174.600 -0.187 0.000 1.035 198 S CA 1.070 58.997 58.200 -0.456 0.000 1.025 198 S CB -0.637 62.066 63.200 -0.829 0.000 0.902 198 S HN 0.282 nan 8.310 nan 0.000 0.440 199 V N 2.161 122.022 119.914 -0.089 0.000 2.287 199 V HA -0.244 3.877 4.120 0.000 0.000 0.248 199 V C 2.670 178.814 176.094 0.084 0.000 1.053 199 V CA 1.780 64.110 62.300 0.050 0.000 1.027 199 V CB -1.321 30.506 31.823 0.007 0.000 0.646 199 V HN 0.551 nan 8.190 nan 0.000 0.447 200 A N -0.262 122.586 122.820 0.047 0.000 1.883 200 A HA -0.186 4.134 4.320 0.000 0.000 0.217 200 A C 2.410 180.068 177.584 0.123 0.000 1.186 200 A CA 2.311 54.384 52.037 0.060 0.000 0.624 200 A CB -0.790 18.248 19.000 0.063 0.000 0.822 200 A HN 0.332 nan 8.150 nan 0.000 0.444 201 V N -0.259 119.775 119.914 0.200 0.000 2.261 201 V HA -0.248 3.872 4.120 0.000 0.000 0.246 201 V C 2.765 179.029 176.094 0.284 0.000 1.047 201 V CA 2.540 65.012 62.300 0.286 0.000 1.015 201 V CB -1.380 30.726 31.823 0.472 0.000 0.642 201 V HN 0.626 nan 8.190 nan 0.000 0.446 202 T N -0.615 114.123 114.554 0.307 0.000 2.699 202 T HA -0.286 4.064 4.350 0.000 0.000 0.268 202 T C 1.954 176.773 174.700 0.197 0.000 1.036 202 T CA 1.846 64.096 62.100 0.250 0.000 1.147 202 T CB -0.254 68.740 68.868 0.210 0.000 0.862 202 T HN 0.409 nan 8.240 nan 0.000 0.446 203 K N 0.377 120.932 120.400 0.259 0.000 2.032 203 K HA -0.035 4.285 4.320 0.000 0.000 0.209 203 K C 2.206 178.857 176.600 0.086 0.000 1.048 203 K CA 1.317 57.706 56.287 0.170 0.000 0.927 203 K CB -0.348 32.145 32.500 -0.012 0.000 0.712 203 K HN 0.315 nan 8.250 nan 0.000 0.441 204 I N 0.273 120.889 120.570 0.077 0.000 2.163 204 I HA -0.314 3.856 4.170 0.000 0.000 0.243 204 I C 2.130 178.274 176.117 0.044 0.000 1.085 204 I CA 1.152 62.480 61.300 0.046 0.000 1.347 204 I CB -0.277 37.742 38.000 0.032 0.000 1.044 204 I HN -0.023 nan 8.210 nan 0.000 0.408 205 V N 0.938 120.899 119.914 0.079 0.000 2.295 205 V HA -0.290 3.830 4.120 0.000 0.000 0.246 205 V C 2.730 178.855 176.094 0.052 0.000 1.049 205 V CA 1.944 64.293 62.300 0.082 0.000 1.024 205 V CB -1.138 30.791 31.823 0.176 0.000 0.648 205 V HN 0.505 nan 8.190 nan 0.000 0.447 206 A N -0.410 122.414 122.820 0.007 0.000 1.917 206 A HA -0.322 3.998 4.320 0.000 0.000 0.219 206 A C 2.292 179.902 177.584 0.043 0.000 1.182 206 A CA 2.259 54.264 52.037 -0.053 0.000 0.633 206 A CB -0.595 18.144 19.000 -0.436 0.000 0.819 206 A HN 0.634 nan 8.150 nan 0.000 0.448 207 E N -0.360 119.868 120.200 0.046 0.000 2.058 207 E HA -0.152 4.198 4.350 0.000 0.000 0.194 207 E C 1.932 178.562 176.600 0.049 0.000 0.997 207 E CA 1.546 57.979 56.400 0.055 0.000 0.801 207 E CB -0.147 29.576 29.700 0.039 0.000 0.746 207 E HN 0.350 nan 8.360 nan 0.000 0.450 208 V N 1.306 121.243 119.914 0.039 0.000 2.343 208 V HA -0.277 3.843 4.120 0.000 0.000 0.247 208 V C 2.458 178.578 176.094 0.044 0.000 1.051 208 V CA 1.530 63.851 62.300 0.035 0.000 1.036 208 V CB -0.447 31.390 31.823 0.023 0.000 0.654 208 V HN 0.336 nan 8.190 nan 0.000 0.451 209 L N -0.388 120.862 121.223 0.044 0.000 2.046 209 L HA -0.218 4.122 4.340 0.000 0.000 0.208 209 L C 2.584 179.490 176.870 0.060 0.000 1.077 209 L CA 1.825 56.688 54.840 0.040 0.000 0.747 209 L CB -0.606 41.471 42.059 0.030 0.000 0.896 209 L HN 0.396 nan 8.230 nan 0.000 0.432 210 E N -0.696 119.551 120.200 0.078 0.000 2.072 210 E HA -0.205 4.146 4.350 0.000 0.000 0.191 210 E C 2.272 178.910 176.600 0.064 0.000 0.985 210 E CA 0.651 57.100 56.400 0.082 0.000 0.801 210 E CB -0.015 29.750 29.700 0.108 0.000 0.750 210 E HN 0.421 nan 8.360 nan 0.000 0.452 211 Q N 0.620 120.454 119.800 0.056 0.000 2.152 211 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 211 Q C 1.255 177.283 176.000 0.045 0.000 0.985 211 Q CA 1.030 56.860 55.803 0.045 0.000 0.863 211 Q CB -0.301 28.460 28.738 0.038 0.000 0.904 211 Q HN 0.345 nan 8.270 nan 0.000 0.422 212 N N 0.770 119.501 118.700 0.052 0.000 2.314 212 N HA 0.011 4.752 4.740 0.000 0.000 0.200 212 N C -0.675 174.871 175.510 0.061 0.000 1.135 212 N CA -0.028 53.057 53.050 0.058 0.000 0.835 212 N CB 0.124 38.655 38.487 0.073 0.000 0.989 212 N HN 0.268 nan 8.380 nan 0.000 0.478 213 N N 0.486 119.219 118.700 0.055 0.000 2.727 213 N HA -0.176 4.564 4.740 0.000 0.000 0.249 213 N C -1.241 174.304 175.510 0.059 0.000 1.048 213 N CA 0.431 53.513 53.050 0.052 0.000 0.714 213 N CB -1.175 37.338 38.487 0.044 0.000 0.959 213 N HN 0.301 nan 8.380 nan 0.000 0.544 214 L N 0.164 121.424 121.223 0.061 0.000 2.334 214 L HA 0.613 4.953 4.340 0.000 0.000 0.273 214 L C -1.818 175.069 176.870 0.029 0.000 1.013 214 L CA -2.126 52.750 54.840 0.060 0.000 0.816 214 L CB 1.280 43.380 42.059 0.068 0.000 1.278 214 L HN -0.131 nan 8.230 nan 0.000 0.431 215 P HA -0.001 nan 4.420 nan 0.000 0.267 215 P C 0.668 177.940 177.300 -0.047 0.000 1.209 215 P CA 0.004 63.094 63.100 -0.016 0.000 0.763 215 P CB 0.940 32.632 31.700 -0.015 0.000 0.816 216 G N 3.281 112.055 108.800 -0.044 0.000 2.470 216 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 216 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 216 G C 1.448 176.277 174.900 -0.119 0.000 1.121 216 G CA 0.649 45.749 45.100 -0.001 0.000 0.766 216 G HN 0.599 nan 8.290 nan 0.000 0.553 217 A N 0.379 123.079 122.820 -0.200 0.000 2.216 217 A HA 0.163 4.483 4.320 0.000 0.000 0.214 217 A C 2.187 179.711 177.584 -0.100 0.000 1.160 217 A CA 0.568 52.496 52.037 -0.181 0.000 0.725 217 A CB -0.302 18.605 19.000 -0.154 0.000 0.784 217 A HN 0.412 nan 8.150 nan 0.000 0.472 218 I N -1.170 119.318 120.570 -0.136 0.000 2.361 218 I HA -0.231 3.939 4.170 0.000 0.000 0.251 218 I C 0.330 176.364 176.117 -0.138 0.000 1.133 218 I CA 0.663 61.817 61.300 -0.244 0.000 1.413 218 I CB -0.063 37.591 38.000 -0.577 0.000 1.073 218 I HN 0.295 nan 8.210 nan 0.000 0.424 219 C N 0.884 120.169 119.300 -0.025 0.000 3.169 219 C HA 0.379 4.839 4.460 0.000 0.000 0.232 219 C C 0.663 175.768 174.990 0.192 0.000 1.316 219 C CA -0.878 58.214 59.018 0.124 0.000 1.545 219 C CB -0.789 27.052 27.740 0.167 0.000 1.785 219 C HN 0.174 nan 8.230 nan 0.000 0.454 220 S N 2.304 118.081 115.700 0.128 0.000 2.603 220 S HA 0.606 5.076 4.470 0.000 0.000 0.268 220 S C -0.237 174.465 174.600 0.170 0.000 1.317 220 S CA -0.141 58.110 58.200 0.084 0.000 1.012 220 S CB 0.944 64.139 63.200 -0.010 0.000 0.926 220 S HN 0.801 nan 8.310 nan 0.000 0.539 221 M N 2.730 122.392 119.600 0.102 0.000 2.326 221 M HA 0.413 4.893 4.480 0.000 0.000 0.292 221 M C -1.566 174.743 176.300 0.016 0.000 1.081 221 M CA -0.431 54.910 55.300 0.069 0.000 0.919 221 M CB 1.941 34.546 32.600 0.008 0.000 1.634 221 M HN 0.717 nan 8.290 nan 0.000 0.451 222 T N 1.520 116.085 114.554 0.018 0.000 2.930 222 T HA 0.523 4.873 4.350 0.000 0.000 0.313 222 T C -0.430 174.251 174.700 -0.033 0.000 1.019 222 T CA -0.603 61.515 62.100 0.029 0.000 1.004 222 T CB 0.061 69.010 68.868 0.136 0.000 0.987 222 T HN 0.751 nan 8.240 nan 0.000 0.456 223 C N 2.979 122.238 119.300 -0.069 0.000 2.652 223 C HA 0.932 5.392 4.460 0.000 0.000 0.412 223 C C 1.436 176.396 174.990 -0.050 0.000 1.294 223 C CA 0.512 59.468 59.018 -0.105 0.000 2.127 223 C CB -0.239 27.436 27.740 -0.108 0.000 2.691 223 C HN 1.375 nan 8.230 nan 0.000 0.615 224 G N 1.042 109.811 108.800 -0.051 0.000 2.315 224 G HA2 0.543 4.503 3.960 0.000 0.000 0.294 224 G HA3 0.543 4.503 3.960 0.000 0.000 0.294 224 G C -0.516 174.375 174.900 -0.015 0.000 1.300 224 G CA 0.003 45.087 45.100 -0.026 0.000 0.843 224 G HN 1.024 nan 8.290 nan 0.000 0.527 225 G N -1.138 107.659 108.800 -0.005 0.000 2.695 225 G HA2 0.655 4.615 3.960 0.000 0.000 0.213 225 G HA3 0.655 4.615 3.960 0.000 0.000 0.213 225 G C 1.598 176.509 174.900 0.019 0.000 1.406 225 G CA 0.912 46.020 45.100 0.014 0.000 1.049 225 G HN 1.689 nan 8.290 nan 0.000 0.573 226 A N -0.623 122.216 122.820 0.031 0.000 1.883 226 A HA -0.102 4.218 4.320 0.000 0.000 0.217 226 A C 1.950 179.531 177.584 -0.004 0.000 1.186 226 A CA 2.551 54.608 52.037 0.033 0.000 0.624 226 A CB -0.987 18.037 19.000 0.039 0.000 0.822 226 A HN 0.685 nan 8.150 nan 0.000 0.444 227 D N -0.073 120.318 120.400 -0.015 0.000 2.893 227 D HA -0.259 4.382 4.640 0.000 0.000 0.426 227 D C 1.580 177.826 176.300 -0.089 0.000 1.026 227 D CA 2.599 56.576 54.000 -0.039 0.000 1.274 227 D CB -0.324 40.460 40.800 -0.027 0.000 1.089 227 D HN 0.271 nan 8.370 nan 0.000 0.470 228 I N 0.360 120.865 120.570 -0.107 0.000 2.252 228 I HA -0.055 4.116 4.170 0.000 0.000 0.245 228 I C 2.665 178.648 176.117 -0.224 0.000 1.102 228 I CA 1.494 62.661 61.300 -0.223 0.000 1.385 228 I CB -2.001 35.907 38.000 -0.152 0.000 1.064 228 I HN 0.270 nan 8.210 nan 0.000 0.414 229 G N 0.672 109.424 108.800 -0.079 0.000 2.469 229 G HA2 -0.280 3.681 3.960 0.000 0.000 0.219 229 G HA3 -0.280 3.681 3.960 0.000 0.000 0.219 229 G C 1.688 176.572 174.900 -0.025 0.000 1.150 229 G CA 1.650 46.750 45.100 -0.001 0.000 0.763 229 G HN 0.345 nan 8.290 nan 0.000 0.561 230 T N 1.531 116.054 114.554 -0.052 0.000 2.777 230 T HA 0.053 4.403 4.350 0.000 0.000 0.266 230 T C 2.838 177.485 174.700 -0.088 0.000 1.040 230 T CA 1.497 63.563 62.100 -0.058 0.000 1.141 230 T CB -0.415 68.423 68.868 -0.049 0.000 0.868 230 T HN 0.401 nan 8.240 nan 0.000 0.444 231 A N 1.451 124.171 122.820 -0.167 0.000 1.917 231 A HA -0.148 4.173 4.320 0.000 0.000 0.219 231 A C 2.335 179.826 177.584 -0.154 0.000 1.182 231 A CA 1.822 53.728 52.037 -0.217 0.000 0.633 231 A CB -0.755 17.963 19.000 -0.471 0.000 0.819 231 A HN 0.468 nan 8.150 nan 0.000 0.448 232 M N -0.649 118.834 119.600 -0.195 0.000 2.086 232 M HA -0.160 4.320 4.480 0.000 0.000 0.261 232 M C 2.541 178.874 176.300 0.055 0.000 1.067 232 M CA 1.558 56.875 55.300 0.029 0.000 1.116 232 M CB -0.431 32.209 32.600 0.067 0.000 1.348 232 M HN 0.472 nan 8.290 nan 0.000 0.407 233 A N 0.302 123.132 122.820 0.016 0.000 1.940 233 A HA -0.185 4.135 4.320 0.000 0.000 0.219 233 A C 2.071 179.652 177.584 -0.004 0.000 1.176 233 A CA 1.753 53.792 52.037 0.003 0.000 0.631 233 A CB -0.511 18.469 19.000 -0.034 0.000 0.814 233 A HN 0.473 nan 8.150 nan 0.000 0.446 234 K N -0.587 119.811 120.400 -0.003 0.000 2.356 234 K HA 0.011 4.331 4.320 0.000 0.000 0.195 234 K C -0.214 176.405 176.600 0.032 0.000 1.037 234 K CA 0.067 56.355 56.287 0.001 0.000 1.014 234 K CB 0.136 32.631 32.500 -0.007 0.000 0.815 234 K HN 0.305 nan 8.250 nan 0.000 0.507 235 D N 2.240 122.679 120.400 0.066 0.000 2.358 235 D HA -0.015 4.625 4.640 0.000 0.000 0.258 235 D C 0.532 176.873 176.300 0.068 0.000 1.223 235 D CA 0.347 54.406 54.000 0.099 0.000 0.886 235 D CB 0.890 41.809 40.800 0.198 0.000 1.120 235 D HN 0.088 nan 8.370 nan 0.000 0.482 236 E N 2.591 122.820 120.200 0.049 0.000 2.265 236 E HA -0.160 4.191 4.350 0.000 0.000 0.196 236 E C 1.399 178.011 176.600 0.021 0.000 0.996 236 E CA 0.617 57.038 56.400 0.035 0.000 0.832 236 E CB 0.323 30.041 29.700 0.030 0.000 0.756 236 E HN 0.422 nan 8.360 nan 0.000 0.491 237 R N 0.358 120.871 120.500 0.022 0.000 2.236 237 R HA 0.030 4.370 4.340 0.000 0.000 0.208 237 R C 0.435 176.732 176.300 -0.005 0.000 1.036 237 R CA 0.119 56.215 56.100 -0.007 0.000 1.001 237 R CB 0.327 30.618 30.300 -0.015 0.000 0.896 237 R HN -0.085 nan 8.270 nan 0.000 0.464 238 V N 2.700 122.636 119.914 0.038 0.000 2.387 238 V HA -0.027 4.093 4.120 0.000 0.000 0.260 238 V C 0.572 176.683 176.094 0.028 0.000 1.054 238 V CA 0.261 62.592 62.300 0.051 0.000 0.967 238 V CB 1.042 32.927 31.823 0.103 0.000 1.036 238 V HN 0.185 nan 8.190 nan 0.000 0.481 239 D N 3.296 123.696 120.400 0.000 0.000 2.149 239 D HA 0.017 4.657 4.640 0.000 0.000 0.201 239 D C 0.394 176.705 176.300 0.019 0.000 0.972 239 D CA 1.074 55.069 54.000 -0.010 0.000 0.835 239 D CB 0.600 41.365 40.800 -0.058 0.000 0.966 239 D HN 0.391 nan 8.370 nan 0.000 0.476 240 L N 0.704 121.949 121.223 0.037 0.000 2.438 240 L HA 0.383 4.723 4.340 0.000 0.000 0.270 240 L C -1.769 175.136 176.870 0.060 0.000 0.972 240 L CA -0.894 53.965 54.840 0.033 0.000 0.831 240 L CB 2.154 44.220 42.059 0.013 0.000 1.273 240 L HN -0.263 nan 8.230 nan 0.000 0.405 241 L N 4.065 125.322 121.223 0.056 0.000 2.280 241 L HA 0.610 4.950 4.340 0.000 0.000 0.287 241 L C -0.276 176.654 176.870 0.101 0.000 1.023 241 L CA 0.333 55.231 54.840 0.098 0.000 0.819 241 L CB 1.386 43.506 42.059 0.102 0.000 1.212 241 L HN 0.731 nan 8.230 nan 0.000 0.420 242 S N 5.562 121.339 115.700 0.128 0.000 2.422 242 S HA 0.486 4.956 4.470 0.000 0.000 0.298 242 S C -0.849 173.874 174.600 0.206 0.000 1.118 242 S CA -0.408 57.870 58.200 0.130 0.000 1.083 242 S CB -0.079 63.194 63.200 0.122 0.000 0.971 242 S HN 0.460 nan 8.310 nan 0.000 0.478 243 F N 4.425 124.411 119.950 0.060 0.000 2.449 243 F HA 0.508 5.035 4.527 0.000 0.000 0.342 243 F C -0.204 175.642 175.800 0.075 0.000 1.127 243 F CA -0.273 57.770 58.000 0.071 0.000 0.975 243 F CB 1.750 40.776 39.000 0.043 0.000 1.146 243 F HN 0.418 nan 8.300 nan 0.000 0.444 244 T N 4.884 119.180 114.554 -0.430 0.000 2.786 244 T HA 0.775 5.125 4.350 0.000 0.000 0.283 244 T C -0.065 174.265 174.700 -0.617 0.000 0.992 244 T CA -0.353 61.580 62.100 -0.278 0.000 0.954 244 T CB 1.085 69.901 68.868 -0.088 0.000 0.934 244 T HN 1.031 nan 8.240 nan 0.000 0.440 245 G N 1.688 110.337 108.800 -0.252 0.000 2.325 245 G HA2 0.461 4.421 3.960 0.000 0.000 0.295 245 G HA3 0.461 4.421 3.960 0.000 0.000 0.295 245 G C -0.518 174.486 174.900 0.173 0.000 1.274 245 G CA -0.433 44.608 45.100 -0.099 0.000 0.857 245 G HN 0.853 nan 8.290 nan 0.000 0.499 246 S N -1.045 114.765 115.700 0.183 0.000 2.568 246 S HA 0.320 4.790 4.470 0.000 0.000 0.282 246 S C 1.535 176.264 174.600 0.215 0.000 1.338 246 S CA 1.260 59.549 58.200 0.148 0.000 1.045 246 S CB 1.382 64.664 63.200 0.137 0.000 0.873 246 S HN 1.679 nan 8.310 nan 0.000 0.516 247 T N 0.178 114.826 114.554 0.157 0.000 2.915 247 T HA -0.187 4.163 4.350 0.000 0.000 0.269 247 T C 1.567 176.317 174.700 0.083 0.000 1.071 247 T CA 1.815 63.986 62.100 0.118 0.000 1.132 247 T CB -0.758 68.191 68.868 0.135 0.000 0.878 247 T HN 0.892 nan 8.240 nan 0.000 0.479 248 H N 0.003 119.095 119.070 0.037 0.000 2.299 248 H HA 0.042 4.598 4.556 0.000 0.000 0.302 248 H C 2.116 177.424 175.328 -0.034 0.000 1.078 248 H CA 2.062 58.116 56.048 0.011 0.000 1.323 248 H CB -0.331 29.454 29.762 0.038 0.000 1.381 248 H HN 0.244 nan 8.280 nan 0.000 0.498 249 V N 0.261 120.271 119.914 0.159 0.000 2.379 249 V HA -0.135 3.985 4.120 0.000 0.000 0.245 249 V C 2.763 178.647 176.094 -0.350 0.000 1.044 249 V CA 1.597 63.905 62.300 0.014 0.000 1.036 249 V CB -1.142 30.814 31.823 0.222 0.000 0.664 249 V HN 0.748 nan 8.190 nan 0.000 0.453 250 G N -0.118 108.451 108.800 -0.385 0.000 2.505 250 G HA2 -0.374 3.586 3.960 0.000 0.000 0.220 250 G HA3 -0.374 3.586 3.960 0.000 0.000 0.220 250 G C 1.637 176.281 174.900 -0.427 0.000 1.145 250 G CA 1.381 46.102 45.100 -0.631 0.000 0.761 250 G HN 0.495 nan 8.290 nan 0.000 0.571 251 K N -0.352 119.874 120.400 -0.291 0.000 2.032 251 K HA -0.062 4.258 4.320 0.000 0.000 0.209 251 K C 2.664 179.108 176.600 -0.259 0.000 1.048 251 K CA 1.475 57.606 56.287 -0.260 0.000 0.927 251 K CB -0.247 32.104 32.500 -0.249 0.000 0.712 251 K HN 0.338 nan 8.250 nan 0.000 0.441 252 M N 0.199 119.632 119.600 -0.278 0.000 2.073 252 M HA -0.216 4.265 4.480 0.000 0.000 0.258 252 M C 2.174 178.342 176.300 -0.220 0.000 1.070 252 M CA 1.606 56.770 55.300 -0.227 0.000 1.103 252 M CB -0.212 32.268 32.600 -0.201 0.000 1.321 252 M HN 0.010 nan 8.290 nan 0.000 0.405 253 V N 0.183 119.915 119.914 -0.303 0.000 2.295 253 V HA -0.290 3.830 4.120 0.000 0.000 0.246 253 V C 2.589 178.551 176.094 -0.219 0.000 1.049 253 V CA 2.045 64.171 62.300 -0.289 0.000 1.024 253 V CB -1.245 30.273 31.823 -0.508 0.000 0.648 253 V HN 0.561 nan 8.190 nan 0.000 0.447 254 A N -0.451 122.224 122.820 -0.241 0.000 1.892 254 A HA -0.270 4.050 4.320 0.000 0.000 0.218 254 A C 2.230 179.724 177.584 -0.150 0.000 1.188 254 A CA 2.310 54.244 52.037 -0.172 0.000 0.631 254 A CB -0.536 18.361 19.000 -0.172 0.000 0.822 254 A HN 0.415 nan 8.150 nan 0.000 0.447 255 M N -1.175 118.330 119.600 -0.159 0.000 2.159 255 M HA -0.106 4.374 4.480 0.000 0.000 0.263 255 M C 2.306 178.525 176.300 -0.135 0.000 1.063 255 M CA 1.507 56.721 55.300 -0.144 0.000 1.110 255 M CB -1.157 31.360 32.600 -0.139 0.000 1.374 255 M HN 0.478 nan 8.290 nan 0.000 0.411 256 M N -0.913 118.612 119.600 -0.126 0.000 2.132 256 M HA -0.149 4.332 4.480 0.000 0.000 0.263 256 M C 2.163 178.405 176.300 -0.096 0.000 1.065 256 M CA 1.119 56.357 55.300 -0.103 0.000 1.122 256 M CB -0.307 32.239 32.600 -0.090 0.000 1.365 256 M HN 0.031 nan 8.290 nan 0.000 0.411 257 V N -0.071 119.787 119.914 -0.094 0.000 2.358 257 V HA -0.250 3.870 4.120 0.000 0.000 0.246 257 V C 2.280 178.310 176.094 -0.107 0.000 1.047 257 V CA 1.776 64.032 62.300 -0.073 0.000 1.035 257 V CB -0.696 31.096 31.823 -0.052 0.000 0.658 257 V HN 0.434 nan 8.190 nan 0.000 0.452 258 Q N 0.367 120.080 119.800 -0.144 0.000 2.096 258 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 258 Q C 2.249 178.034 176.000 -0.359 0.000 0.982 258 Q CA 1.825 57.497 55.803 -0.219 0.000 0.850 258 Q CB -0.494 28.129 28.738 -0.192 0.000 0.901 258 Q HN 0.556 nan 8.270 nan 0.000 0.422 259 E N 0.492 120.533 120.200 -0.265 0.000 2.114 259 E HA -0.229 4.121 4.350 0.000 0.000 0.199 259 E C 1.282 177.720 176.600 -0.270 0.000 1.008 259 E CA 1.734 57.977 56.400 -0.261 0.000 0.810 259 E CB -0.029 29.580 29.700 -0.151 0.000 0.739 259 E HN 0.606 nan 8.360 nan 0.000 0.456 260 R N -1.458 118.939 120.500 -0.172 0.000 2.466 260 R HA 0.120 4.461 4.340 0.000 0.000 0.279 260 R C 0.056 176.397 176.300 0.067 0.000 0.976 260 R CA -0.126 55.948 56.100 -0.043 0.000 1.081 260 R CB -0.528 29.770 30.300 -0.002 0.000 1.215 260 R HN -0.143 nan 8.270 nan 0.000 0.546 261 F N 0.482 120.421 119.950 -0.019 0.000 3.090 261 F HA -0.228 4.299 4.527 0.000 0.000 0.282 261 F C 0.940 176.729 175.800 -0.018 0.000 0.923 261 F CA 1.024 59.013 58.000 -0.019 0.000 0.977 261 F CB -1.657 37.333 39.000 -0.018 0.000 0.954 261 F HN 0.427 nan 8.300 nan 0.000 0.695 262 G N 0.249 109.102 108.800 0.089 0.000 2.562 262 G HA2 0.585 4.546 3.960 0.000 0.000 0.275 262 G HA3 0.585 4.546 3.960 0.000 0.000 0.275 262 G C -0.021 174.906 174.900 0.046 0.000 1.196 262 G CA -0.975 44.161 45.100 0.060 0.000 0.908 262 G HN 0.249 nan 8.290 nan 0.000 0.524 263 R N 0.014 120.533 120.500 0.032 0.000 2.410 263 R HA 0.385 4.725 4.340 0.000 0.000 0.288 263 R C 0.136 176.435 176.300 -0.002 0.000 1.051 263 R CA -0.388 55.721 56.100 0.014 0.000 1.021 263 R CB 1.214 31.520 30.300 0.009 0.000 1.032 263 R HN 0.669 nan 8.270 nan 0.000 0.481 264 K N 2.508 122.898 120.400 -0.017 0.000 2.426 264 K HA 0.476 4.796 4.320 0.000 0.000 0.251 264 K C -1.378 175.200 176.600 -0.036 0.000 0.941 264 K CA -0.846 55.431 56.287 -0.017 0.000 0.808 264 K CB 1.961 34.449 32.500 -0.019 0.000 1.265 264 K HN 0.445 nan 8.250 nan 0.000 0.432 265 L N 3.854 125.065 121.223 -0.020 0.000 2.372 265 L HA 0.431 4.771 4.340 0.000 0.000 0.273 265 L C -1.668 175.231 176.870 0.048 0.000 0.989 265 L CA -0.824 53.998 54.840 -0.031 0.000 0.841 265 L CB 1.042 43.039 42.059 -0.104 0.000 1.225 265 L HN 0.634 nan 8.230 nan 0.000 0.414 266 L N 5.083 126.330 121.223 0.041 0.000 2.287 266 L HA 0.520 4.860 4.340 0.000 0.000 0.287 266 L C -0.398 176.527 176.870 0.091 0.000 1.022 266 L CA -0.510 54.387 54.840 0.094 0.000 0.814 266 L CB 1.512 43.595 42.059 0.040 0.000 1.217 266 L HN 0.523 nan 8.230 nan 0.000 0.420 267 E N 5.791 126.083 120.200 0.153 0.000 2.593 267 E HA 0.415 4.766 4.350 0.000 0.000 0.232 267 E C -0.526 176.165 176.600 0.151 0.000 1.026 267 E CA -0.127 56.350 56.400 0.128 0.000 0.772 267 E CB 1.720 31.511 29.700 0.152 0.000 1.310 267 E HN 0.536 nan 8.360 nan 0.000 0.413 268 L N -0.458 120.841 121.223 0.127 0.000 2.836 268 L HA 0.613 4.954 4.340 0.000 0.000 0.216 268 L C 1.266 178.202 176.870 0.110 0.000 1.861 268 L CA -1.165 53.760 54.840 0.142 0.000 2.145 268 L CB -0.155 41.982 42.059 0.129 0.000 2.671 268 L HN 0.304 nan 8.230 nan 0.000 0.594 269 G N -1.243 107.624 108.800 0.112 0.000 2.636 269 G HA2 0.464 4.425 3.960 0.000 0.000 0.246 269 G HA3 0.464 4.425 3.960 0.000 0.000 0.246 269 G C -0.471 174.504 174.900 0.124 0.000 1.216 269 G CA 0.203 45.373 45.100 0.116 0.000 0.854 269 G HN 0.707 nan 8.290 nan 0.000 0.572 270 G N -0.890 108.005 108.800 0.158 0.000 2.574 270 G HA2 0.440 4.401 3.960 0.000 0.000 0.299 270 G HA3 0.440 4.401 3.960 0.000 0.000 0.299 270 G C -0.969 174.027 174.900 0.160 0.000 1.298 270 G CA -0.579 44.607 45.100 0.143 0.000 0.952 270 G HN 0.586 nan 8.290 nan 0.000 0.477 271 N N 0.693 119.468 118.700 0.125 0.000 2.711 271 N HA 0.102 4.842 4.740 0.000 0.000 0.263 271 N C -0.777 174.811 175.510 0.130 0.000 1.667 271 N CA -0.528 52.601 53.050 0.132 0.000 0.785 271 N CB 0.236 38.770 38.487 0.080 0.000 1.231 271 N HN 0.449 nan 8.380 nan 0.000 0.503 272 N N 0.658 119.451 118.700 0.154 0.000 2.497 272 N HA 0.292 5.032 4.740 0.000 0.000 0.271 272 N C -0.354 175.258 175.510 0.171 0.000 1.142 272 N CA -0.003 53.139 53.050 0.153 0.000 0.965 272 N CB 1.685 40.268 38.487 0.159 0.000 1.077 272 N HN 0.354 nan 8.380 nan 0.000 0.462 273 A N 2.837 125.763 122.820 0.176 0.000 2.330 273 A HA 0.622 4.942 4.320 0.000 0.000 0.327 273 A C -0.016 177.684 177.584 0.194 0.000 1.155 273 A CA -0.695 51.452 52.037 0.184 0.000 0.803 273 A CB 0.672 19.782 19.000 0.183 0.000 1.208 273 A HN 0.672 nan 8.150 nan 0.000 0.477 274 I N 2.772 123.449 120.570 0.179 0.000 2.354 274 I HA 0.344 4.514 4.170 0.000 0.000 0.292 274 I C -0.780 175.414 176.117 0.129 0.000 0.989 274 I CA -0.276 61.141 61.300 0.195 0.000 1.188 274 I CB 1.498 39.619 38.000 0.202 0.000 1.342 274 I HN 0.496 nan 8.210 nan 0.000 0.457 275 I N 7.049 127.669 120.570 0.084 0.000 2.355 275 I HA 0.316 4.486 4.170 0.000 0.000 0.288 275 I C -0.562 175.597 176.117 0.071 0.000 0.999 275 I CA -0.748 60.523 61.300 -0.049 0.000 1.163 275 I CB 1.701 39.523 38.000 -0.298 0.000 1.316 275 I HN 0.159 nan 8.210 nan 0.000 0.454 276 V N 7.006 126.987 119.914 0.112 0.000 2.347 276 V HA 0.376 4.497 4.120 0.000 0.000 0.280 276 V C -0.075 176.109 176.094 0.151 0.000 1.021 276 V CA -0.402 61.999 62.300 0.169 0.000 0.847 276 V CB 0.877 32.742 31.823 0.069 0.000 0.990 276 V HN 0.388 nan 8.190 nan 0.000 0.444 277 F N 1.670 121.759 119.950 0.232 0.000 2.380 277 F HA 0.304 4.832 4.527 0.000 0.000 0.319 277 F C 1.715 177.510 175.800 -0.009 0.000 1.113 277 F CA -0.262 57.826 58.000 0.147 0.000 1.056 277 F CB 0.815 39.865 39.000 0.082 0.000 1.289 277 F HN 0.559 nan 8.300 nan 0.000 0.515 278 E N 0.462 120.666 120.200 0.006 0.000 2.085 278 E HA -0.256 4.094 4.350 0.000 0.000 0.194 278 E C 1.188 177.798 176.600 0.016 0.000 0.994 278 E CA 1.765 58.114 56.400 -0.085 0.000 0.801 278 E CB -0.086 29.448 29.700 -0.275 0.000 0.743 278 E HN 0.684 nan 8.360 nan 0.000 0.453 279 D N -0.124 120.304 120.400 0.047 0.000 2.328 279 D HA 0.064 4.704 4.640 0.000 0.000 0.226 279 D C 0.025 176.372 176.300 0.078 0.000 1.066 279 D CA 0.141 54.167 54.000 0.043 0.000 0.861 279 D CB -0.142 40.666 40.800 0.014 0.000 0.912 279 D HN 0.165 nan 8.370 nan 0.000 0.521 280 A N 0.628 123.523 122.820 0.125 0.000 2.445 280 A HA 0.151 4.471 4.320 0.000 0.000 0.242 280 A C 0.209 177.862 177.584 0.114 0.000 1.075 280 A CA -0.328 51.805 52.037 0.160 0.000 0.777 280 A CB 0.233 19.364 19.000 0.219 0.000 1.013 280 A HN 0.124 nan 8.150 nan 0.000 0.493 281 D N 1.937 122.417 120.400 0.134 0.000 2.348 281 D HA 0.158 4.798 4.640 0.000 0.000 0.259 281 D C 0.683 177.029 176.300 0.078 0.000 1.296 281 D CA -0.269 53.792 54.000 0.100 0.000 0.931 281 D CB 0.319 41.186 40.800 0.112 0.000 1.067 281 D HN 0.235 nan 8.370 nan 0.000 0.503 282 L N 4.130 125.376 121.223 0.038 0.000 2.201 282 L HA -0.071 4.269 4.340 0.000 0.000 0.212 282 L C 1.874 178.739 176.870 -0.010 0.000 1.105 282 L CA 0.872 55.711 54.840 -0.002 0.000 0.775 282 L CB -0.797 41.259 42.059 -0.006 0.000 0.913 282 L HN 0.408 nan 8.230 nan 0.000 0.440 283 N N -0.770 117.940 118.700 0.017 0.000 2.381 283 N HA -0.127 4.613 4.740 0.000 0.000 0.182 283 N C 1.762 177.294 175.510 0.037 0.000 1.025 283 N CA 0.745 53.808 53.050 0.022 0.000 0.888 283 N CB -0.048 38.459 38.487 0.034 0.000 0.965 283 N HN 0.263 nan 8.380 nan 0.000 0.438 284 L N -0.025 121.235 121.223 0.061 0.000 2.168 284 L HA 0.115 4.456 4.340 0.000 0.000 0.203 284 L C 1.874 178.756 176.870 0.019 0.000 1.078 284 L CA 0.876 55.781 54.840 0.109 0.000 0.780 284 L CB -0.501 41.684 42.059 0.209 0.000 0.939 284 L HN -0.192 nan 8.230 nan 0.000 0.451 285 V N -0.494 119.349 119.914 -0.119 0.000 2.255 285 V HA -0.316 3.805 4.120 0.000 0.000 0.247 285 V C 2.534 178.452 176.094 -0.293 0.000 1.051 285 V CA 1.994 64.029 62.300 -0.442 0.000 1.018 285 V CB -0.699 30.901 31.823 -0.373 0.000 0.641 285 V HN 0.348 nan 8.190 nan 0.000 0.445 286 V N 0.428 120.243 119.914 -0.164 0.000 2.255 286 V HA -0.184 3.936 4.120 0.000 0.000 0.247 286 V C 0.174 176.177 176.094 -0.152 0.000 1.051 286 V CA 2.815 65.033 62.300 -0.137 0.000 1.018 286 V CB -1.975 29.790 31.823 -0.096 0.000 0.641 286 V HN 0.538 nan 8.190 nan 0.000 0.445 287 P HA -0.048 nan 4.420 nan 0.000 0.217 287 P C 1.963 179.204 177.300 -0.099 0.000 1.151 287 P CA 1.434 64.426 63.100 -0.179 0.000 0.828 287 P CB -0.074 31.647 31.700 0.035 0.000 0.788 288 S N 0.135 115.852 115.700 0.027 0.000 2.353 288 S HA -0.196 4.274 4.470 0.000 0.000 0.222 288 S C 2.120 176.751 174.600 0.052 0.000 1.035 288 S CA 1.647 59.919 58.200 0.121 0.000 1.025 288 S CB -1.269 62.022 63.200 0.152 0.000 0.902 288 S HN 0.160 nan 8.310 nan 0.000 0.440 289 A N 1.178 123.950 122.820 -0.080 0.000 1.883 289 A HA -0.090 4.230 4.320 0.000 0.000 0.217 289 A C 2.374 179.961 177.584 0.005 0.000 1.186 289 A CA 1.806 53.817 52.037 -0.044 0.000 0.624 289 A CB -1.077 17.860 19.000 -0.104 0.000 0.822 289 A HN 0.337 nan 8.150 nan 0.000 0.444 290 V N -1.016 118.841 119.914 -0.096 0.000 2.233 290 V HA -0.266 3.854 4.120 0.000 0.000 0.247 290 V C 2.356 178.373 176.094 -0.128 0.000 1.050 290 V CA 2.309 64.518 62.300 -0.151 0.000 1.010 290 V CB -1.096 30.467 31.823 -0.433 0.000 0.637 290 V HN 0.553 nan 8.190 nan 0.000 0.444 291 F N 0.820 120.800 119.950 0.049 0.000 2.234 291 F HA -0.025 4.502 4.527 0.000 0.000 0.299 291 F C 2.393 178.239 175.800 0.076 0.000 1.087 291 F CA 0.942 58.972 58.000 0.051 0.000 1.340 291 F CB -1.280 37.755 39.000 0.059 0.000 1.031 291 F HN 0.103 nan 8.300 nan 0.000 0.500 292 A N -0.967 122.004 122.820 0.251 0.000 2.014 292 A HA -0.078 4.242 4.320 0.000 0.000 0.218 292 A C 2.317 180.004 177.584 0.171 0.000 1.163 292 A CA 1.768 53.930 52.037 0.207 0.000 0.652 292 A CB -0.737 18.384 19.000 0.202 0.000 0.808 292 A HN 0.311 nan 8.150 nan 0.000 0.449 293 S N -1.093 114.699 115.700 0.153 0.000 2.404 293 S HA 0.006 4.476 4.470 0.000 0.000 0.223 293 S C 1.720 176.402 174.600 0.136 0.000 1.040 293 S CA 1.039 59.329 58.200 0.149 0.000 0.957 293 S CB -0.032 63.283 63.200 0.191 0.000 0.826 293 S HN 0.267 nan 8.310 nan 0.000 0.491 294 V N 1.704 121.681 119.914 0.106 0.000 2.878 294 V HA 0.171 4.291 4.120 0.000 0.000 0.250 294 V C 1.479 177.694 176.094 0.202 0.000 1.075 294 V CA 0.604 62.969 62.300 0.109 0.000 1.096 294 V CB -0.906 30.850 31.823 -0.113 0.000 0.724 294 V HN 0.483 nan 8.190 nan 0.000 0.467 295 G N -0.004 108.903 108.800 0.178 0.000 2.391 295 G HA2 0.213 4.173 3.960 0.000 0.000 0.234 295 G HA3 0.213 4.173 3.960 0.000 0.000 0.234 295 G C 0.772 175.706 174.900 0.056 0.000 1.284 295 G CA 0.816 45.999 45.100 0.139 0.000 0.873 295 G HN 0.524 nan 8.290 nan 0.000 0.549 296 T N -0.214 114.336 114.554 -0.006 0.000 4.386 296 T HA -0.161 4.190 4.350 0.000 0.000 0.320 296 T C 1.453 176.053 174.700 -0.167 0.000 0.916 296 T CA 1.773 63.814 62.100 -0.098 0.000 2.028 296 T CB -1.964 66.841 68.868 -0.106 0.000 1.935 296 T HN 2.665 nan 8.240 nan 0.000 0.894 297 A N -1.015 121.684 122.820 -0.203 0.000 2.822 297 A HA 0.226 4.546 4.320 0.000 0.000 0.287 297 A C 2.158 179.671 177.584 -0.119 0.000 1.479 297 A CA 1.398 53.232 52.037 -0.338 0.000 0.779 297 A CB -2.067 16.553 19.000 -0.633 0.000 1.022 297 A HN 2.665 nan 8.150 nan 0.000 0.532 298 G N -2.132 106.641 108.800 -0.046 0.000 2.160 298 G HA2 -0.266 3.694 3.960 0.000 0.000 0.251 298 G HA3 -0.266 3.694 3.960 0.000 0.000 0.251 298 G C 0.176 174.890 174.900 -0.309 0.000 1.008 298 G CA 0.936 45.994 45.100 -0.070 0.000 0.724 298 G HN 1.428 nan 8.290 nan 0.000 0.514 299 Q N -0.633 118.943 119.800 -0.375 0.000 2.165 299 Q HA 0.208 4.548 4.340 0.000 0.000 0.245 299 Q C 0.902 176.650 176.000 -0.420 0.000 0.841 299 Q CA -0.328 55.002 55.803 -0.790 0.000 1.078 299 Q CB 0.666 29.190 28.738 -0.356 0.000 1.169 299 Q HN 0.587 nan 8.270 nan 0.000 0.475 300 R N 0.086 120.528 120.500 -0.097 0.000 2.486 300 R HA 0.188 4.529 4.340 0.000 0.000 0.286 300 R C 1.224 177.747 176.300 0.372 0.000 0.999 300 R CA -0.252 56.037 56.100 0.314 0.000 0.993 300 R CB 0.811 31.323 30.300 0.354 0.000 1.084 300 R HN 0.305 nan 8.270 nan 0.000 0.487 301 C N -1.048 118.556 119.300 0.506 0.000 2.419 301 C HA -0.075 4.386 4.460 0.000 0.000 0.283 301 C C 2.105 177.293 174.990 0.330 0.000 1.373 301 C CA 0.723 60.015 59.018 0.457 0.000 1.781 301 C CB -1.371 26.575 27.740 0.342 0.000 1.886 301 C HN 0.904 nan 8.230 nan 0.000 0.520 302 T N -2.578 112.156 114.554 0.300 0.000 3.107 302 T HA 0.104 4.454 4.350 0.000 0.000 0.249 302 T C 0.523 175.351 174.700 0.212 0.000 1.096 302 T CA 0.331 62.579 62.100 0.246 0.000 1.012 302 T CB -0.765 68.263 68.868 0.266 0.000 0.977 302 T HN 0.517 nan 8.240 nan 0.000 0.527 303 T N 3.983 118.657 114.554 0.201 0.000 2.933 303 T HA 0.121 4.471 4.350 0.000 0.000 0.306 303 T C 0.317 175.118 174.700 0.168 0.000 1.045 303 T CA 0.301 62.497 62.100 0.160 0.000 1.143 303 T CB 0.400 69.323 68.868 0.091 0.000 1.003 303 T HN 0.340 nan 8.240 nan 0.000 0.540 304 T N 5.381 120.033 114.554 0.164 0.000 2.817 304 T HA 0.097 4.448 4.350 0.000 0.000 0.295 304 T C 1.321 176.118 174.700 0.161 0.000 0.958 304 T CA -0.509 61.691 62.100 0.166 0.000 1.157 304 T CB 0.527 69.491 68.868 0.159 0.000 0.898 304 T HN 0.444 nan 8.240 nan 0.000 0.536 305 R N 2.391 123.003 120.500 0.187 0.000 2.287 305 R HA 0.182 4.522 4.340 0.000 0.000 0.197 305 R C 0.415 176.884 176.300 0.282 0.000 0.900 305 R CA 0.338 56.576 56.100 0.229 0.000 1.052 305 R CB 0.539 31.004 30.300 0.274 0.000 1.117 305 R HN 0.488 nan 8.270 nan 0.000 0.568 306 R N 1.066 121.709 120.500 0.238 0.000 2.476 306 R HA 0.393 4.733 4.340 0.000 0.000 0.305 306 R C -1.197 175.218 176.300 0.191 0.000 0.965 306 R CA -0.764 55.480 56.100 0.241 0.000 0.867 306 R CB 2.055 32.488 30.300 0.222 0.000 1.176 306 R HN -0.146 nan 8.270 nan 0.000 0.447 307 L N 4.248 125.575 121.223 0.174 0.000 2.316 307 L HA 0.472 4.812 4.340 0.000 0.000 0.280 307 L C -0.949 176.027 176.870 0.176 0.000 1.006 307 L CA -0.225 54.697 54.840 0.136 0.000 0.836 307 L CB 1.349 43.450 42.059 0.071 0.000 1.221 307 L HN 0.604 nan 8.230 nan 0.000 0.418 308 M N 6.682 126.398 119.600 0.194 0.000 2.129 308 M HA 0.453 4.933 4.480 0.000 0.000 0.348 308 M C -1.112 175.407 176.300 0.364 0.000 1.116 308 M CA -0.266 55.217 55.300 0.304 0.000 1.022 308 M CB 1.246 33.969 32.600 0.205 0.000 1.599 308 M HN 0.448 nan 8.290 nan 0.000 0.449 309 L N 2.532 123.987 121.223 0.386 0.000 2.341 309 L HA 0.463 4.803 4.340 0.000 0.000 0.278 309 L C 0.255 177.083 176.870 -0.070 0.000 1.005 309 L CA -0.914 54.050 54.840 0.206 0.000 0.818 309 L CB 1.494 43.616 42.059 0.105 0.000 1.259 309 L HN 0.631 nan 8.230 nan 0.000 0.418 310 H N 3.623 122.372 119.070 -0.536 0.000 2.815 310 H HA -0.029 4.527 4.556 0.000 0.000 0.350 310 H C 0.823 175.907 175.328 -0.406 0.000 1.080 310 H CA 0.493 55.944 56.048 -0.996 0.000 1.433 310 H CB 1.318 30.623 29.762 -0.761 0.000 1.432 310 H HN 0.875 nan 8.280 nan 0.000 0.592 311 E N 2.210 121.870 120.200 -0.900 0.000 2.147 311 E HA -0.250 4.100 4.350 0.000 0.000 0.199 311 E C 1.660 178.128 176.600 -0.221 0.000 1.005 311 E CA 1.787 57.906 56.400 -0.470 0.000 0.810 311 E CB -0.135 29.277 29.700 -0.480 0.000 0.736 311 E HN 0.625 nan 8.360 nan 0.000 0.460 312 S N 0.936 116.553 115.700 -0.137 0.000 2.399 312 S HA -0.122 4.348 4.470 0.000 0.000 0.231 312 S C 2.132 176.763 174.600 0.052 0.000 1.022 312 S CA 1.291 59.524 58.200 0.054 0.000 0.983 312 S CB -0.277 63.046 63.200 0.206 0.000 0.803 312 S HN 0.426 nan 8.310 nan 0.000 0.480 313 V N -2.665 117.283 119.914 0.058 0.000 3.605 313 V HA 0.275 4.395 4.120 0.000 0.000 0.284 313 V C 2.118 178.227 176.094 0.026 0.000 1.386 313 V CA 0.336 62.657 62.300 0.035 0.000 1.053 313 V CB -0.919 30.922 31.823 0.030 0.000 0.857 313 V HN 0.513 nan 8.190 nan 0.000 0.436 314 H N 2.373 121.405 119.070 -0.063 0.000 2.255 314 H HA -0.248 4.308 4.556 0.000 0.000 0.290 314 H C 1.777 177.079 175.328 -0.044 0.000 1.087 314 H CA 2.937 58.951 56.048 -0.058 0.000 1.213 314 H CB -0.265 29.452 29.762 -0.076 0.000 1.349 314 H HN 0.461 nan 8.280 nan 0.000 0.487 315 D N 0.307 120.774 120.400 0.112 0.000 2.144 315 D HA -0.062 4.578 4.640 0.000 0.000 0.200 315 D C 2.298 178.573 176.300 -0.042 0.000 0.978 315 D CA 1.160 55.187 54.000 0.045 0.000 0.833 315 D CB -0.554 40.299 40.800 0.089 0.000 0.961 315 D HN 0.505 nan 8.370 nan 0.000 0.470 316 A N 0.612 123.413 122.820 -0.031 0.000 1.877 316 A HA -0.122 4.198 4.320 0.000 0.000 0.216 316 A C 2.523 180.065 177.584 -0.071 0.000 1.186 316 A CA 1.207 53.220 52.037 -0.040 0.000 0.620 316 A CB -0.713 18.274 19.000 -0.021 0.000 0.822 316 A HN 0.141 nan 8.150 nan 0.000 0.443 317 V N -0.459 119.398 119.914 -0.095 0.000 2.307 317 V HA -0.208 3.912 4.120 0.000 0.000 0.245 317 V C 2.575 178.575 176.094 -0.156 0.000 1.045 317 V CA 1.829 64.059 62.300 -0.118 0.000 1.024 317 V CB -0.815 30.936 31.823 -0.119 0.000 0.651 317 V HN 0.350 nan 8.190 nan 0.000 0.449 318 V N -0.026 119.755 119.914 -0.222 0.000 2.282 318 V HA -0.357 3.763 4.120 0.000 0.000 0.249 318 V C 2.482 178.474 176.094 -0.170 0.000 1.057 318 V CA 2.556 64.714 62.300 -0.237 0.000 1.032 318 V CB -0.584 31.054 31.823 -0.308 0.000 0.645 318 V HN 0.652 nan 8.190 nan 0.000 0.447 319 E N -0.331 119.793 120.200 -0.127 0.000 2.077 319 E HA -0.238 4.113 4.350 0.000 0.000 0.193 319 E C 2.482 179.034 176.600 -0.079 0.000 0.989 319 E CA 1.264 57.610 56.400 -0.089 0.000 0.800 319 E CB -0.022 29.642 29.700 -0.061 0.000 0.746 319 E HN 0.524 nan 8.360 nan 0.000 0.452 320 R N 0.025 120.478 120.500 -0.078 0.000 2.075 320 R HA -0.067 4.273 4.340 0.000 0.000 0.232 320 R C 2.458 178.718 176.300 -0.066 0.000 1.126 320 R CA 1.257 57.319 56.100 -0.063 0.000 0.963 320 R CB -0.189 30.075 30.300 -0.060 0.000 0.858 320 R HN 0.271 nan 8.270 nan 0.000 0.435 321 I N 0.460 120.973 120.570 -0.095 0.000 2.315 321 I HA -0.237 3.933 4.170 0.000 0.000 0.248 321 I C 2.544 178.616 176.117 -0.074 0.000 1.117 321 I CA 1.120 62.370 61.300 -0.084 0.000 1.404 321 I CB -0.411 37.502 38.000 -0.145 0.000 1.071 321 I HN 0.198 nan 8.210 nan 0.000 0.419 322 A N 0.842 123.574 122.820 -0.146 0.000 1.902 322 A HA -0.222 4.098 4.320 0.000 0.000 0.217 322 A C 2.321 179.896 177.584 -0.015 0.000 1.181 322 A CA 1.599 53.557 52.037 -0.131 0.000 0.623 322 A CB -0.426 18.493 19.000 -0.135 0.000 0.818 322 A HN 0.300 nan 8.150 nan 0.000 0.443 323 K N -0.457 119.932 120.400 -0.019 0.000 2.097 323 K HA -0.050 4.270 4.320 0.000 0.000 0.206 323 K C 2.245 178.855 176.600 0.017 0.000 1.049 323 K CA 1.058 57.343 56.287 -0.002 0.000 0.933 323 K CB -0.261 32.230 32.500 -0.015 0.000 0.717 323 K HN 0.460 nan 8.250 nan 0.000 0.442 324 A N 0.247 123.083 122.820 0.025 0.000 1.897 324 A HA -0.150 4.170 4.320 0.000 0.000 0.215 324 A C 1.791 179.402 177.584 0.046 0.000 1.181 324 A CA 1.089 53.134 52.037 0.014 0.000 0.620 324 A CB -0.681 18.300 19.000 -0.031 0.000 0.821 324 A HN 0.242 nan 8.150 nan 0.000 0.443 325 Y N 0.450 120.688 120.300 -0.103 0.000 2.193 325 Y HA -0.225 4.325 4.550 0.000 0.000 0.285 325 Y C 2.327 178.174 175.900 -0.090 0.000 1.166 325 Y CA 1.935 59.973 58.100 -0.104 0.000 1.181 325 Y CB -0.299 38.101 38.460 -0.099 0.000 0.976 325 Y HN 0.289 nan 8.280 nan 0.000 0.520 326 K N -0.317 120.129 120.400 0.077 0.000 2.209 326 K HA -0.192 4.128 4.320 0.000 0.000 0.204 326 K C 1.658 178.255 176.600 -0.006 0.000 1.048 326 K CA 1.515 57.816 56.287 0.023 0.000 0.940 326 K CB -0.136 32.376 32.500 0.020 0.000 0.729 326 K HN 0.447 nan 8.250 nan 0.000 0.451 327 Q N 0.183 119.977 119.800 -0.010 0.000 2.360 327 Q HA 0.075 4.415 4.340 0.000 0.000 0.202 327 Q C -0.499 175.491 176.000 -0.017 0.000 0.915 327 Q CA -0.140 55.658 55.803 -0.008 0.000 0.943 327 Q CB 0.794 29.534 28.738 0.004 0.000 1.064 327 Q HN -0.007 nan 8.270 nan 0.000 0.511 328 V N 2.641 122.515 119.914 -0.065 0.000 2.425 328 V HA 0.001 4.121 4.120 0.000 0.000 0.276 328 V C 0.421 176.488 176.094 -0.045 0.000 1.017 328 V CA 0.393 62.642 62.300 -0.084 0.000 1.062 328 V CB 0.155 31.826 31.823 -0.253 0.000 0.997 328 V HN 0.225 nan 8.190 nan 0.000 0.476 329 R N 5.565 126.079 120.500 0.024 0.000 2.248 329 R HA 0.410 4.750 4.340 0.000 0.000 0.337 329 R C -0.494 175.865 176.300 0.099 0.000 1.085 329 R CA -0.094 56.033 56.100 0.045 0.000 0.934 329 R CB 0.340 30.671 30.300 0.052 0.000 1.034 329 R HN 0.616 nan 8.270 nan 0.000 0.465 330 I N 2.291 122.914 120.570 0.089 0.000 2.353 330 I HA 0.497 4.667 4.170 0.000 0.000 0.293 330 I C 0.976 177.149 176.117 0.092 0.000 0.992 330 I CA 0.006 61.421 61.300 0.192 0.000 1.268 330 I CB 1.680 39.787 38.000 0.179 0.000 1.387 330 I HN 0.739 nan 8.210 nan 0.000 0.478 331 G N 4.126 113.018 108.800 0.154 0.000 2.348 331 G HA2 0.082 4.042 3.960 0.000 0.000 0.296 331 G HA3 0.082 4.042 3.960 0.000 0.000 0.296 331 G C -1.806 173.218 174.900 0.206 0.000 1.258 331 G CA -0.676 44.453 45.100 0.049 0.000 0.868 331 G HN 0.444 nan 8.290 nan 0.000 0.488 332 D N 0.593 121.091 120.400 0.163 0.000 2.450 332 D HA 0.325 4.965 4.640 0.000 0.000 0.247 332 D C -1.049 175.398 176.300 0.245 0.000 1.162 332 D CA -1.592 52.551 54.000 0.237 0.000 0.879 332 D CB 1.635 42.551 40.800 0.193 0.000 1.163 332 D HN -0.053 nan 8.370 nan 0.000 0.472 333 P HA -0.110 nan 4.420 nan 0.000 0.218 333 P C 0.919 178.404 177.300 0.307 0.000 1.146 333 P CA 0.744 63.978 63.100 0.224 0.000 0.813 333 P CB 0.047 31.847 31.700 0.167 0.000 0.778 334 W N 0.460 121.815 121.300 0.092 0.000 2.770 334 W HA 0.065 4.725 4.660 0.000 0.000 0.256 334 W C 0.267 176.767 176.519 -0.032 0.000 1.291 334 W CA 0.332 57.693 57.345 0.027 0.000 1.396 334 W CB -0.599 28.877 29.460 0.027 0.000 1.114 334 W HN -0.143 nan 8.180 nan 0.000 0.637 335 D N 1.314 121.795 120.400 0.135 0.000 2.343 335 D HA 0.007 4.647 4.640 0.000 0.000 0.255 335 D C -1.269 175.044 176.300 0.021 0.000 1.187 335 D CA -1.351 52.651 54.000 0.003 0.000 0.875 335 D CB 1.787 42.606 40.800 0.031 0.000 1.136 335 D HN -0.017 nan 8.370 nan 0.000 0.469 336 P HA -0.086 nan 4.420 nan 0.000 0.223 336 P C 1.157 178.471 177.300 0.023 0.000 1.144 336 P CA 0.519 63.619 63.100 0.001 0.000 0.783 336 P CB 0.453 32.122 31.700 -0.051 0.000 0.771 337 S N -1.047 114.662 115.700 0.015 0.000 2.428 337 S HA -0.014 4.456 4.470 0.000 0.000 0.230 337 S C 0.877 175.510 174.600 0.056 0.000 1.014 337 S CA 0.704 58.920 58.200 0.027 0.000 0.957 337 S CB -0.775 62.434 63.200 0.014 0.000 0.784 337 S HN 0.265 nan 8.310 nan 0.000 0.499 338 T N 2.615 117.215 114.554 0.076 0.000 2.888 338 T HA 0.195 4.545 4.350 0.000 0.000 0.301 338 T C 0.958 175.731 174.700 0.121 0.000 1.001 338 T CA 0.252 62.419 62.100 0.112 0.000 1.147 338 T CB 0.646 69.599 68.868 0.141 0.000 0.931 338 T HN 0.163 nan 8.240 nan 0.000 0.541 339 L N 2.087 123.396 121.223 0.145 0.000 2.638 339 L HA 0.343 4.683 4.340 0.000 0.000 0.232 339 L C -0.087 176.914 176.870 0.219 0.000 1.099 339 L CA 0.082 55.015 54.840 0.155 0.000 0.883 339 L CB 0.288 42.444 42.059 0.160 0.000 1.136 339 L HN 0.628 nan 8.230 nan 0.000 0.492 340 Y N 0.417 120.760 120.300 0.072 0.000 2.330 340 Y HA 0.602 5.152 4.550 0.000 0.000 0.324 340 Y C 0.088 176.064 175.900 0.126 0.000 1.093 340 Y CA -1.000 57.140 58.100 0.066 0.000 1.103 340 Y CB 1.198 39.680 38.460 0.036 0.000 1.183 340 Y HN -0.076 nan 8.280 nan 0.000 0.433 341 G N 5.047 113.730 108.800 -0.195 0.000 2.736 341 G HA2 0.601 4.561 3.960 0.000 0.000 0.229 341 G HA3 0.601 4.561 3.960 0.000 0.000 0.229 341 G C -2.874 171.703 174.900 -0.538 0.000 1.380 341 G CA -1.701 43.318 45.100 -0.135 0.000 1.040 341 G HN 0.421 nan 8.290 nan 0.000 0.568 342 P HA 0.321 nan 4.420 nan 0.000 0.278 342 P C -0.070 176.937 177.300 -0.488 0.000 1.258 342 P CA -0.480 62.058 63.100 -0.936 0.000 0.811 342 P CB 1.302 32.412 31.700 -0.983 0.000 1.063 343 L N 0.983 121.982 121.223 -0.374 0.000 2.473 343 L HA 0.056 4.396 4.340 0.000 0.000 0.268 343 L C 2.248 179.029 176.870 -0.148 0.000 1.215 343 L CA -0.157 54.562 54.840 -0.201 0.000 0.823 343 L CB -0.299 41.669 42.059 -0.152 0.000 1.099 343 L HN 0.578 nan 8.230 nan 0.000 0.483 344 H N 0.201 119.160 119.070 -0.186 0.000 2.395 344 H HA -0.042 4.514 4.556 0.000 0.000 0.299 344 H C 0.566 175.727 175.328 -0.279 0.000 1.070 344 H CA 1.328 57.215 56.048 -0.268 0.000 1.356 344 H CB 0.295 29.732 29.762 -0.542 0.000 1.401 344 H HN 0.759 nan 8.280 nan 0.000 0.524 345 T N -3.643 110.727 114.554 -0.308 0.000 2.838 345 T HA 0.318 4.669 4.350 0.000 0.000 0.292 345 T C 0.732 175.328 174.700 -0.173 0.000 1.113 345 T CA -0.965 60.957 62.100 -0.298 0.000 1.008 345 T CB 1.997 70.703 68.868 -0.271 0.000 1.259 345 T HN 0.070 nan 8.240 nan 0.000 0.520 346 K N -0.114 120.195 120.400 -0.152 0.000 2.103 346 K HA -0.075 4.245 4.320 0.000 0.000 0.204 346 K C 2.314 178.885 176.600 -0.049 0.000 1.052 346 K CA 1.260 57.489 56.287 -0.096 0.000 0.945 346 K CB -0.175 32.265 32.500 -0.101 0.000 0.722 346 K HN 0.490 nan 8.250 nan 0.000 0.443 347 Q N 0.452 120.222 119.800 -0.050 0.000 2.096 347 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 347 Q C 2.038 178.057 176.000 0.031 0.000 0.982 347 Q CA 1.817 57.615 55.803 -0.009 0.000 0.850 347 Q CB -0.395 28.335 28.738 -0.013 0.000 0.901 347 Q HN 0.346 nan 8.270 nan 0.000 0.422 348 A N 0.103 122.937 122.820 0.023 0.000 1.908 348 A HA -0.195 4.125 4.320 0.000 0.000 0.218 348 A C 2.322 179.965 177.584 0.097 0.000 1.181 348 A CA 1.759 53.843 52.037 0.079 0.000 0.627 348 A CB -0.914 18.117 19.000 0.053 0.000 0.818 348 A HN 0.242 nan 8.150 nan 0.000 0.445 349 V N 0.684 120.624 119.914 0.043 0.000 2.343 349 V HA -0.255 3.865 4.120 0.000 0.000 0.247 349 V C 2.136 178.329 176.094 0.165 0.000 1.051 349 V CA 2.245 64.587 62.300 0.070 0.000 1.036 349 V CB -0.836 30.993 31.823 0.010 0.000 0.654 349 V HN 0.518 nan 8.190 nan 0.000 0.451 350 D N -0.249 120.215 120.400 0.107 0.000 2.117 350 D HA -0.154 4.486 4.640 0.000 0.000 0.197 350 D C 2.387 178.760 176.300 0.123 0.000 0.987 350 D CA 1.092 55.153 54.000 0.102 0.000 0.829 350 D CB -0.275 40.560 40.800 0.058 0.000 0.961 350 D HN 0.508 nan 8.370 nan 0.000 0.460 351 Q N -0.000 119.882 119.800 0.138 0.000 2.061 351 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 351 Q C 2.254 178.363 176.000 0.183 0.000 0.984 351 Q CA 1.024 56.917 55.803 0.150 0.000 0.846 351 Q CB -0.821 28.022 28.738 0.175 0.000 0.902 351 Q HN 0.488 nan 8.270 nan 0.000 0.421 352 Y N 1.751 122.104 120.300 0.089 0.000 2.081 352 Y HA -0.243 4.307 4.550 0.000 0.000 0.280 352 Y C 2.168 178.114 175.900 0.077 0.000 1.163 352 Y CA 1.573 59.725 58.100 0.088 0.000 1.135 352 Y CB -0.364 38.144 38.460 0.080 0.000 0.970 352 Y HN -0.022 nan 8.280 nan 0.000 0.498 353 L N -0.248 121.047 121.223 0.120 0.000 2.083 353 L HA -0.205 4.135 4.340 0.000 0.000 0.209 353 L C 2.793 179.650 176.870 -0.022 0.000 1.083 353 L CA 1.092 55.938 54.840 0.009 0.000 0.752 353 L CB -0.868 41.257 42.059 0.110 0.000 0.899 353 L HN 0.404 nan 8.230 nan 0.000 0.433 354 A N -0.160 122.676 122.820 0.025 0.000 1.898 354 A HA -0.105 4.216 4.320 0.000 0.000 0.216 354 A C 2.502 180.096 177.584 0.016 0.000 1.181 354 A CA 1.527 53.579 52.037 0.024 0.000 0.620 354 A CB -0.599 18.427 19.000 0.044 0.000 0.819 354 A HN 0.385 nan 8.150 nan 0.000 0.442 355 A N 0.028 122.863 122.820 0.024 0.000 1.930 355 A HA -0.015 4.305 4.320 0.000 0.000 0.217 355 A C 1.998 179.593 177.584 0.018 0.000 1.175 355 A CA 1.412 53.481 52.037 0.054 0.000 0.627 355 A CB -0.463 18.607 19.000 0.117 0.000 0.815 355 A HN 0.399 nan 8.150 nan 0.000 0.443 356 I N 0.299 120.812 120.570 -0.095 0.000 2.163 356 I HA -0.214 3.956 4.170 0.000 0.000 0.243 356 I C 2.441 178.532 176.117 -0.043 0.000 1.085 356 I CA 1.503 62.732 61.300 -0.118 0.000 1.347 356 I CB -1.428 36.429 38.000 -0.238 0.000 1.044 356 I HN 0.338 nan 8.210 nan 0.000 0.408 357 E N 0.804 120.984 120.200 -0.034 0.000 2.038 357 E HA -0.241 4.109 4.350 0.000 0.000 0.195 357 E C 2.185 178.782 176.600 -0.005 0.000 1.000 357 E CA 1.333 57.725 56.400 -0.014 0.000 0.803 357 E CB -0.436 29.260 29.700 -0.006 0.000 0.750 357 E HN 0.587 nan 8.360 nan 0.000 0.448 358 Q N 0.176 119.978 119.800 0.003 0.000 2.124 358 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 358 Q C 2.148 178.148 176.000 0.001 0.000 0.977 358 Q CA 1.508 57.311 55.803 0.000 0.000 0.850 358 Q CB -0.215 28.526 28.738 0.004 0.000 0.901 358 Q HN 0.270 nan 8.270 nan 0.000 0.429 359 A N 1.413 124.251 122.820 0.029 0.000 1.883 359 A HA -0.251 4.069 4.320 0.000 0.000 0.217 359 A C 1.911 179.507 177.584 0.020 0.000 1.186 359 A CA 1.678 53.746 52.037 0.051 0.000 0.624 359 A CB -0.329 18.751 19.000 0.133 0.000 0.822 359 A HN 0.189 nan 8.150 nan 0.000 0.444 360 K N -0.618 119.788 120.400 0.009 0.000 2.026 360 K HA -0.185 4.136 4.320 0.000 0.000 0.208 360 K C 2.327 178.922 176.600 -0.008 0.000 1.048 360 K CA 1.752 58.038 56.287 -0.001 0.000 0.929 360 K CB -0.249 32.248 32.500 -0.005 0.000 0.713 360 K HN 0.604 nan 8.250 nan 0.000 0.439 361 Q N 0.548 120.341 119.800 -0.012 0.000 2.197 361 Q HA -0.206 4.134 4.340 0.000 0.000 0.207 361 Q C 1.360 177.343 176.000 -0.028 0.000 0.984 361 Q CA 1.393 57.185 55.803 -0.018 0.000 0.869 361 Q CB 0.028 28.755 28.738 -0.018 0.000 0.906 361 Q HN 0.353 nan 8.270 nan 0.000 0.426 362 Q N -1.249 118.532 119.800 -0.032 0.000 2.246 362 Q HA 0.159 4.499 4.340 0.000 0.000 0.202 362 Q C 0.330 176.302 176.000 -0.047 0.000 0.883 362 Q CA 0.313 56.086 55.803 -0.051 0.000 0.952 362 Q CB 0.994 29.689 28.738 -0.072 0.000 1.078 362 Q HN 0.490 nan 8.270 nan 0.000 0.493 363 G N -0.114 108.668 108.800 -0.029 0.000 2.134 363 G HA2 -0.196 3.764 3.960 0.000 0.000 0.209 363 G HA3 -0.196 3.764 3.960 0.000 0.000 0.209 363 G C 0.215 175.110 174.900 -0.009 0.000 0.993 363 G CA -0.408 44.678 45.100 -0.023 0.000 0.669 363 G HN 0.480 nan 8.290 nan 0.000 0.519 364 G N -0.412 108.390 108.800 0.003 0.000 2.420 364 G HA2 0.617 4.577 3.960 0.000 0.000 0.284 364 G HA3 0.617 4.577 3.960 0.000 0.000 0.284 364 G C -0.092 174.818 174.900 0.017 0.000 1.177 364 G CA 0.497 45.612 45.100 0.025 0.000 0.841 364 G HN 0.610 nan 8.290 nan 0.000 0.527 365 T N 1.795 116.361 114.554 0.020 0.000 2.792 365 T HA 0.348 4.698 4.350 0.000 0.000 0.280 365 T C -0.169 174.532 174.700 0.002 0.000 0.990 365 T CA -0.436 61.669 62.100 0.009 0.000 0.960 365 T CB 1.599 70.472 68.868 0.009 0.000 0.939 365 T HN 0.196 nan 8.240 nan 0.000 0.439 366 L N 4.021 125.239 121.223 -0.008 0.000 2.369 366 L HA 0.168 4.508 4.340 0.000 0.000 0.279 366 L C 1.438 178.290 176.870 -0.030 0.000 1.108 366 L CA 0.382 55.209 54.840 -0.022 0.000 0.852 366 L CB 0.723 42.770 42.059 -0.019 0.000 1.169 366 L HN 0.577 nan 8.230 nan 0.000 0.452 367 V N 2.489 122.371 119.914 -0.054 0.000 2.488 367 V HA -0.066 4.054 4.120 0.000 0.000 0.246 367 V C 0.611 176.663 176.094 -0.069 0.000 1.046 367 V CA 1.197 63.455 62.300 -0.071 0.000 1.053 367 V CB 0.012 31.766 31.823 -0.115 0.000 0.679 367 V HN 0.992 nan 8.190 nan 0.000 0.458 368 C N -3.585 115.674 119.300 -0.068 0.000 3.292 368 C HA 0.771 5.231 4.460 0.000 0.000 0.338 368 C C 0.472 175.470 174.990 0.013 0.000 1.323 368 C CA -0.598 58.403 59.018 -0.029 0.000 1.232 368 C CB 0.943 28.658 27.740 -0.041 0.000 1.517 368 C HN 1.241 nan 8.230 nan 0.000 0.470 369 G N 0.391 109.225 108.800 0.057 0.000 2.598 369 G HA2 0.407 4.367 3.960 0.000 0.000 0.244 369 G HA3 0.407 4.367 3.960 0.000 0.000 0.244 369 G C 1.143 176.107 174.900 0.107 0.000 1.302 369 G CA 1.862 47.029 45.100 0.111 0.000 0.903 369 G HN 3.315 nan 8.290 nan 0.000 0.575 370 G N -2.170 106.741 108.800 0.184 0.000 2.213 370 G HA2 -0.136 3.824 3.960 0.000 0.000 0.226 370 G HA3 -0.136 3.824 3.960 0.000 0.000 0.226 370 G C 0.262 175.270 174.900 0.180 0.000 0.992 370 G CA 1.428 46.578 45.100 0.084 0.000 0.632 370 G HN 1.115 nan 8.290 nan 0.000 0.511 371 K N 0.610 121.155 120.400 0.243 0.000 2.207 371 K HA 0.632 4.952 4.320 0.000 0.000 0.255 371 K C 0.262 177.004 176.600 0.237 0.000 0.941 371 K CA -0.877 55.535 56.287 0.209 0.000 0.825 371 K CB 2.909 35.479 32.500 0.117 0.000 1.119 371 K HN 0.032 nan 8.250 nan 0.000 0.430 372 V N 3.999 124.034 119.914 0.202 0.000 2.599 372 V HA 0.006 4.126 4.120 0.000 0.000 0.300 372 V C 0.565 176.717 176.094 0.097 0.000 1.034 372 V CA 0.235 62.610 62.300 0.126 0.000 1.115 372 V CB 0.161 32.048 31.823 0.107 0.000 0.934 372 V HN 0.689 nan 8.190 nan 0.000 0.485 373 M N 3.595 123.251 119.600 0.094 0.000 2.217 373 M HA 0.190 4.670 4.480 0.000 0.000 0.354 373 M C 0.133 176.470 176.300 0.061 0.000 1.225 373 M CA -0.211 55.136 55.300 0.078 0.000 1.137 373 M CB 0.330 32.986 32.600 0.092 0.000 1.576 373 M HN 0.589 nan 8.290 nan 0.000 0.461 374 D N 5.033 125.454 120.400 0.035 0.000 2.508 374 D HA 0.220 4.860 4.640 0.000 0.000 0.224 374 D C -0.639 175.666 176.300 0.008 0.000 1.171 374 D CA 0.067 54.082 54.000 0.025 0.000 1.006 374 D CB 0.193 41.004 40.800 0.019 0.000 1.073 374 D HN 0.579 nan 8.370 nan 0.000 0.513 375 R N 1.058 121.569 120.500 0.019 0.000 2.753 375 R HA 0.484 4.824 4.340 0.000 0.000 0.272 375 R C -3.015 173.315 176.300 0.049 0.000 1.034 375 R CA -1.530 54.569 56.100 -0.001 0.000 0.869 375 R CB -0.427 29.820 30.300 -0.087 0.000 1.264 375 R HN -0.072 nan 8.270 nan 0.000 0.481 376 P HA 0.236 nan 4.420 nan 0.000 0.266 376 P C 0.120 177.547 177.300 0.212 0.000 1.193 376 P CA 1.626 64.783 63.100 0.094 0.000 0.770 376 P CB 0.409 32.157 31.700 0.079 0.000 0.836 377 G N 2.095 111.000 108.800 0.175 0.000 2.710 377 G HA2 -0.185 3.776 3.960 0.000 0.000 0.668 377 G HA3 -0.185 3.776 3.960 0.000 0.000 0.668 377 G C -0.408 174.550 174.900 0.097 0.000 1.320 377 G CA -0.781 44.422 45.100 0.173 0.000 0.860 377 G HN 0.547 nan 8.290 nan 0.000 0.538 378 N N 0.434 119.068 118.700 -0.111 0.000 3.052 378 N HA 0.225 4.965 4.740 0.000 0.000 0.302 378 N C -0.550 174.838 175.510 -0.203 0.000 1.332 378 N CA 0.235 53.198 53.050 -0.145 0.000 1.129 378 N CB -0.016 38.355 38.487 -0.194 0.000 1.436 378 N HN 0.418 nan 8.380 nan 0.000 0.536 379 Y N 0.381 120.654 120.300 -0.045 0.000 2.336 379 Y HA 0.245 4.795 4.550 0.000 0.000 0.335 379 Y C 0.961 176.831 175.900 -0.050 0.000 1.046 379 Y CA -0.751 57.334 58.100 -0.024 0.000 1.198 379 Y CB 0.940 39.417 38.460 0.027 0.000 1.182 379 Y HN -0.027 nan 8.280 nan 0.000 0.502 380 V N 0.007 119.945 119.914 0.040 0.000 2.914 380 V HA 0.567 4.687 4.120 0.000 0.000 0.314 380 V C -0.563 175.557 176.094 0.043 0.000 1.084 380 V CA -1.410 60.805 62.300 -0.142 0.000 0.963 380 V CB 1.965 33.273 31.823 -0.858 0.000 1.025 380 V HN 0.701 nan 8.190 nan 0.000 0.432 381 E N 3.248 123.490 120.200 0.069 0.000 2.360 381 E HA 0.326 4.677 4.350 0.000 0.000 0.269 381 E C -2.530 174.160 176.600 0.149 0.000 1.022 381 E CA -1.642 54.818 56.400 0.100 0.000 0.887 381 E CB 0.845 30.625 29.700 0.134 0.000 0.990 381 E HN 0.612 nan 8.360 nan 0.000 0.426 382 P HA 0.030 nan 4.420 nan 0.000 0.271 382 P C -0.995 176.488 177.300 0.305 0.000 1.226 382 P CA 0.070 63.233 63.100 0.105 0.000 0.765 382 P CB 0.745 32.277 31.700 -0.280 0.000 0.835 383 T N 4.409 119.140 114.554 0.296 0.000 2.823 383 T HA 0.596 4.946 4.350 0.000 0.000 0.279 383 T C 0.149 174.839 174.700 -0.016 0.000 0.998 383 T CA -0.344 61.836 62.100 0.132 0.000 0.994 383 T CB 0.631 69.550 68.868 0.086 0.000 0.960 383 T HN 0.176 nan 8.240 nan 0.000 0.448 384 I N 3.308 123.790 120.570 -0.145 0.000 2.433 384 I HA 0.518 4.688 4.170 0.000 0.000 0.292 384 I C -0.714 175.321 176.117 -0.136 0.000 1.001 384 I CA -0.809 60.357 61.300 -0.223 0.000 1.119 384 I CB 1.667 39.433 38.000 -0.391 0.000 1.289 384 I HN 0.438 nan 8.210 nan 0.000 0.438 385 I N 5.293 125.803 120.570 -0.100 0.000 2.447 385 I HA 0.319 4.489 4.170 0.000 0.000 0.287 385 I C 0.112 176.258 176.117 0.049 0.000 1.023 385 I CA -0.387 60.906 61.300 -0.012 0.000 1.083 385 I CB 2.203 40.228 38.000 0.042 0.000 1.245 385 I HN 0.575 nan 8.210 nan 0.000 0.434 386 T N 0.895 115.478 114.554 0.048 0.000 2.952 386 T HA 0.727 5.078 4.350 0.000 0.000 0.286 386 T C 0.901 175.651 174.700 0.083 0.000 1.024 386 T CA 0.111 62.268 62.100 0.096 0.000 1.029 386 T CB 1.878 70.814 68.868 0.113 0.000 1.094 386 T HN 1.003 nan 8.240 nan 0.000 0.515 387 G N 0.272 109.124 108.800 0.086 0.000 2.234 387 G HA2 -0.191 3.769 3.960 0.000 0.000 0.235 387 G HA3 -0.191 3.769 3.960 0.000 0.000 0.235 387 G C -0.003 174.904 174.900 0.011 0.000 0.997 387 G CA -0.103 45.018 45.100 0.035 0.000 0.623 387 G HN 0.868 nan 8.290 nan 0.000 0.514 388 L N 1.618 122.855 121.223 0.024 0.000 2.461 388 L HA 0.568 4.908 4.340 0.000 0.000 0.272 388 L C 1.385 178.211 176.870 -0.074 0.000 1.197 388 L CA -0.039 54.785 54.840 -0.026 0.000 0.836 388 L CB 0.848 42.898 42.059 -0.016 0.000 1.105 388 L HN 0.426 nan 8.230 nan 0.000 0.477 389 A N 0.715 123.448 122.820 -0.145 0.000 2.445 389 A HA 0.108 4.428 4.320 0.000 0.000 0.242 389 A C 1.024 178.404 177.584 -0.340 0.000 1.075 389 A CA 0.120 52.010 52.037 -0.244 0.000 0.777 389 A CB -0.010 18.810 19.000 -0.299 0.000 1.013 389 A HN 1.001 nan 8.150 nan 0.000 0.493 390 H N 0.272 119.043 119.070 -0.499 0.000 2.426 390 H HA -0.134 4.422 4.556 0.000 0.000 0.298 390 H C 0.414 175.549 175.328 -0.322 0.000 1.107 390 H CA 1.746 57.420 56.048 -0.624 0.000 1.298 390 H CB -0.094 28.695 29.762 -1.620 0.000 1.377 390 H HN 0.610 nan 8.280 nan 0.000 0.519 391 D N 0.487 120.380 120.400 -0.845 0.000 2.463 391 D HA 0.273 4.913 4.640 0.000 0.000 0.224 391 D C 0.285 176.182 176.300 -0.671 0.000 1.174 391 D CA -0.045 53.495 54.000 -0.768 0.000 0.829 391 D CB -0.403 39.963 40.800 -0.724 0.000 0.993 391 D HN 0.622 nan 8.370 nan 0.000 0.497 392 A N 1.744 124.291 122.820 -0.454 0.000 2.522 392 A HA 0.266 4.587 4.320 0.000 0.000 0.256 392 A C -1.151 176.237 177.584 -0.328 0.000 1.086 392 A CA -0.770 51.068 52.037 -0.330 0.000 0.763 392 A CB 0.384 19.238 19.000 -0.242 0.000 1.024 392 A HN 0.000 nan 8.150 nan 0.000 0.502 393 P HA -0.249 nan 4.420 nan 0.000 0.220 393 P C 1.440 178.659 177.300 -0.136 0.000 1.155 393 P CA 1.427 64.410 63.100 -0.195 0.000 0.880 393 P CB 0.051 31.672 31.700 -0.131 0.000 0.790 394 I N -1.031 119.441 120.570 -0.163 0.000 2.286 394 I HA -0.180 3.990 4.170 0.000 0.000 0.248 394 I C 1.917 177.818 176.117 -0.359 0.000 1.115 394 I CA 1.443 62.632 61.300 -0.184 0.000 1.392 394 I CB -0.623 37.286 38.000 -0.152 0.000 1.065 394 I HN -0.235 nan 8.210 nan 0.000 0.418 395 V N 0.128 119.775 119.914 -0.446 0.000 2.427 395 V HA -0.292 3.828 4.120 0.000 0.000 0.248 395 V C 2.263 178.312 176.094 -0.076 0.000 1.051 395 V CA 2.057 64.069 62.300 -0.481 0.000 1.048 395 V CB -1.136 30.516 31.823 -0.284 0.000 0.666 395 V HN 0.516 nan 8.190 nan 0.000 0.456 396 H N -0.563 118.403 119.070 -0.173 0.000 2.547 396 H HA 0.045 4.601 4.556 0.000 0.000 0.272 396 H C 0.524 175.829 175.328 -0.038 0.000 0.989 396 H CA 0.363 56.361 56.048 -0.083 0.000 1.214 396 H CB 0.256 29.969 29.762 -0.082 0.000 1.389 396 H HN 0.399 nan 8.280 nan 0.000 0.577 397 T N 0.947 115.543 114.554 0.070 0.000 2.837 397 T HA 0.055 4.405 4.350 0.000 0.000 0.285 397 T C 0.202 174.978 174.700 0.127 0.000 0.984 397 T CA -0.629 61.522 62.100 0.085 0.000 1.049 397 T CB 2.372 71.281 68.868 0.069 0.000 0.947 397 T HN 0.255 nan 8.240 nan 0.000 0.472 398 E N 2.619 122.912 120.200 0.156 0.000 2.129 398 E HA 0.153 4.503 4.350 0.000 0.000 0.283 398 E C -0.739 176.012 176.600 0.251 0.000 1.080 398 E CA -0.333 56.200 56.400 0.221 0.000 0.867 398 E CB 0.309 30.143 29.700 0.223 0.000 1.056 398 E HN 0.513 nan 8.360 nan 0.000 0.404 399 T N 5.277 120.008 114.554 0.296 0.000 2.756 399 T HA 0.171 4.522 4.350 0.000 0.000 0.290 399 T C -0.160 174.763 174.700 0.372 0.000 0.985 399 T CA -0.519 61.765 62.100 0.306 0.000 0.955 399 T CB 0.237 69.272 68.868 0.277 0.000 0.930 399 T HN 0.324 nan 8.240 nan 0.000 0.451 400 F N 5.632 125.701 119.950 0.198 0.000 2.668 400 F HA 0.350 4.878 4.527 0.000 0.000 0.365 400 F C 0.400 176.327 175.800 0.211 0.000 1.165 400 F CA -0.788 57.336 58.000 0.206 0.000 1.344 400 F CB -0.833 38.304 39.000 0.229 0.000 1.658 400 F HN 0.384 nan 8.300 nan 0.000 0.620 401 V N -0.494 119.512 119.914 0.153 0.000 3.147 401 V HA 0.592 4.713 4.120 0.000 0.000 0.306 401 V C -2.710 173.473 176.094 0.149 0.000 1.209 401 V CA -2.204 60.195 62.300 0.165 0.000 1.023 401 V CB 1.996 34.014 31.823 0.325 0.000 1.059 401 V HN 0.029 nan 8.190 nan 0.000 0.435 402 P HA 0.414 nan 4.420 nan 0.000 0.230 402 P C -0.543 176.890 177.300 0.222 0.000 1.791 402 P CA 0.289 63.511 63.100 0.203 0.000 1.020 402 P CB -0.480 31.393 31.700 0.288 0.000 1.977 403 I N 2.011 122.635 120.570 0.089 0.000 2.433 403 I HA 0.333 4.504 4.170 0.000 0.000 0.292 403 I C -0.128 175.811 176.117 -0.297 0.000 1.001 403 I CA -1.225 60.001 61.300 -0.124 0.000 1.119 403 I CB 2.311 40.144 38.000 -0.279 0.000 1.289 403 I HN -0.033 nan 8.210 nan 0.000 0.438 404 L N 7.847 128.896 121.223 -0.289 0.000 2.319 404 L HA 0.471 4.811 4.340 0.000 0.000 0.281 404 L C -1.338 175.358 176.870 -0.290 0.000 1.005 404 L CA -0.224 54.483 54.840 -0.221 0.000 0.828 404 L CB 0.665 42.700 42.059 -0.041 0.000 1.227 404 L HN 0.269 nan 8.230 nan 0.000 0.415 405 Y N 4.485 124.824 120.300 0.065 0.000 2.350 405 Y HA 0.498 5.049 4.550 0.000 0.000 0.340 405 Y C 0.166 176.107 175.900 0.067 0.000 1.006 405 Y CA -0.724 57.410 58.100 0.056 0.000 1.166 405 Y CB 1.125 39.624 38.460 0.064 0.000 1.168 405 Y HN 0.267 nan 8.280 nan 0.000 0.502 406 V N 5.887 125.913 119.914 0.187 0.000 2.370 406 V HA 0.301 4.421 4.120 0.000 0.000 0.279 406 V C -0.389 175.846 176.094 0.234 0.000 1.029 406 V CA -0.658 61.741 62.300 0.165 0.000 0.870 406 V CB 0.992 32.858 31.823 0.072 0.000 0.984 406 V HN 0.459 nan 8.190 nan 0.000 0.451 407 L N 4.945 126.332 121.223 0.274 0.000 2.334 407 L HA 0.569 4.909 4.340 0.000 0.000 0.276 407 L C -0.031 177.088 176.870 0.414 0.000 1.014 407 L CA -0.335 54.694 54.840 0.314 0.000 0.815 407 L CB 1.646 43.912 42.059 0.346 0.000 1.268 407 L HN 0.545 nan 8.230 nan 0.000 0.428 408 K N 3.208 123.810 120.400 0.337 0.000 2.235 408 K HA 0.579 4.899 4.320 0.000 0.000 0.266 408 K C -1.301 175.518 176.600 0.364 0.000 0.980 408 K CA -0.424 55.987 56.287 0.208 0.000 0.849 408 K CB 1.029 33.417 32.500 -0.187 0.000 1.098 408 K HN 0.473 nan 8.250 nan 0.000 0.445 409 F N 1.771 121.754 119.950 0.056 0.000 2.640 409 F HA 0.517 5.044 4.527 0.000 0.000 0.324 409 F C 0.291 175.950 175.800 -0.235 0.000 1.077 409 F CA -0.885 57.050 58.000 -0.109 0.000 0.965 409 F CB 1.627 40.407 39.000 -0.366 0.000 1.351 409 F HN 0.456 nan 8.300 nan 0.000 0.487 410 K N -0.163 120.170 120.400 -0.113 0.000 2.363 410 K HA 0.175 4.495 4.320 0.000 0.000 0.215 410 K C 0.152 176.859 176.600 0.179 0.000 1.179 410 K CA 0.827 57.010 56.287 -0.174 0.000 0.856 410 K CB 0.388 32.827 32.500 -0.102 0.000 1.371 410 K HN 0.900 nan 8.250 nan 0.000 0.455 411 T N -0.686 113.959 114.554 0.150 0.000 2.913 411 T HA 0.126 4.476 4.350 0.000 0.000 0.287 411 T C 0.961 175.730 174.700 0.115 0.000 1.008 411 T CA -0.525 61.647 62.100 0.120 0.000 1.067 411 T CB 1.819 70.685 68.868 -0.003 0.000 0.996 411 T HN 0.319 nan 8.240 nan 0.000 0.513 412 E N 0.706 120.950 120.200 0.074 0.000 2.077 412 E HA -0.248 4.102 4.350 0.000 0.000 0.193 412 E C 1.863 178.190 176.600 -0.455 0.000 0.989 412 E CA 1.426 57.747 56.400 -0.132 0.000 0.800 412 E CB -0.083 29.443 29.700 -0.292 0.000 0.746 412 E HN 0.896 nan 8.360 nan 0.000 0.452 413 E N 0.410 120.435 120.200 -0.292 0.000 2.070 413 E HA -0.275 4.075 4.350 0.000 0.000 0.197 413 E C 1.989 178.447 176.600 -0.237 0.000 1.004 413 E CA 1.554 57.827 56.400 -0.213 0.000 0.805 413 E CB -0.004 29.631 29.700 -0.109 0.000 0.744 413 E HN 0.347 nan 8.360 nan 0.000 0.451 414 E N -0.168 119.817 120.200 -0.358 0.000 2.033 414 E HA -0.254 4.096 4.350 0.000 0.000 0.199 414 E C 2.041 178.006 176.600 -1.059 0.000 1.011 414 E CA 1.175 57.134 56.400 -0.736 0.000 0.815 414 E CB -0.206 28.994 29.700 -0.832 0.000 0.755 414 E HN 0.363 nan 8.360 nan 0.000 0.451 415 A N 0.881 123.156 122.820 -0.909 0.000 1.883 415 A HA -0.202 4.118 4.320 0.000 0.000 0.217 415 A C 1.962 179.480 177.584 -0.110 0.000 1.186 415 A CA 1.415 52.971 52.037 -0.801 0.000 0.624 415 A CB -0.826 17.397 19.000 -1.295 0.000 0.822 415 A HN 0.199 nan 8.150 nan 0.000 0.444 416 F N 0.178 120.018 119.950 -0.185 0.000 2.095 416 F HA -0.162 4.365 4.527 0.000 0.000 0.298 416 F C 2.909 178.743 175.800 0.057 0.000 1.104 416 F CA 0.517 58.562 58.000 0.074 0.000 1.232 416 F CB -1.336 37.744 39.000 0.134 0.000 0.987 416 F HN 0.291 nan 8.300 nan 0.000 0.475 417 A N -0.498 122.426 122.820 0.173 0.000 1.902 417 A HA -0.197 4.123 4.320 0.000 0.000 0.217 417 A C 2.083 179.828 177.584 0.269 0.000 1.181 417 A CA 1.571 53.704 52.037 0.160 0.000 0.623 417 A CB -1.291 17.770 19.000 0.103 0.000 0.818 417 A HN 0.447 nan 8.150 nan 0.000 0.443 418 W N 0.098 121.412 121.300 0.024 0.000 2.388 418 W HA -0.105 4.556 4.660 0.000 0.000 0.294 418 W C 2.074 178.621 176.519 0.046 0.000 1.212 418 W CA 0.716 58.075 57.345 0.024 0.000 1.271 418 W CB -1.465 27.980 29.460 -0.025 0.000 1.126 418 W HN 0.586 nan 8.180 nan 0.000 0.535 419 N N 0.714 119.590 118.700 0.293 0.000 2.104 419 N HA -0.198 4.542 4.740 0.000 0.000 0.190 419 N C 1.272 176.858 175.510 0.127 0.000 1.024 419 N CA 1.957 55.134 53.050 0.212 0.000 0.853 419 N CB -0.393 38.258 38.487 0.273 0.000 1.008 419 N HN -0.096 nan 8.380 nan 0.000 0.424 420 N N 0.152 118.925 118.700 0.121 0.000 2.424 420 N HA -0.077 4.664 4.740 0.000 0.000 0.178 420 N C 1.109 176.642 175.510 0.039 0.000 1.060 420 N CA 0.681 53.764 53.050 0.055 0.000 0.901 420 N CB -0.216 38.302 38.487 0.052 0.000 0.979 420 N HN 0.678 nan 8.380 nan 0.000 0.451 421 E N 0.862 121.108 120.200 0.076 0.000 2.268 421 E HA -0.082 4.268 4.350 0.000 0.000 0.195 421 E C 0.838 177.398 176.600 -0.067 0.000 0.995 421 E CA 0.377 56.817 56.400 0.067 0.000 0.836 421 E CB -0.188 29.630 29.700 0.195 0.000 0.763 421 E HN 0.126 nan 8.360 nan 0.000 0.491 422 V N -1.025 118.767 119.914 -0.203 0.000 3.264 422 V HA 0.028 4.148 4.120 0.000 0.000 0.304 422 V C 1.088 177.072 176.094 -0.183 0.000 1.086 422 V CA -0.385 61.724 62.300 -0.319 0.000 1.090 422 V CB 1.416 33.028 31.823 -0.351 0.000 1.112 422 V HN 0.088 nan 8.190 nan 0.000 0.472 423 Q N -0.233 119.432 119.800 -0.225 0.000 2.331 423 Q HA 0.034 4.374 4.340 0.000 0.000 0.203 423 Q C 0.439 176.322 176.000 -0.196 0.000 0.944 423 Q CA 0.583 56.169 55.803 -0.361 0.000 0.892 423 Q CB 0.080 28.341 28.738 -0.795 0.000 0.983 423 Q HN 0.846 nan 8.270 nan 0.000 0.482 424 Q N -0.728 119.022 119.800 -0.083 0.000 2.443 424 Q HA 0.375 4.715 4.340 0.000 0.000 0.232 424 Q C 0.323 176.320 176.000 -0.005 0.000 1.026 424 Q CA 0.663 56.473 55.803 0.013 0.000 0.924 424 Q CB 0.829 29.591 28.738 0.040 0.000 1.256 424 Q HN 0.246 nan 8.270 nan 0.000 0.519 425 G N 0.181 108.982 108.800 0.002 0.000 5.414 425 G HA2 0.175 4.135 3.960 0.000 0.000 0.202 425 G HA3 0.175 4.135 3.960 0.000 0.000 0.202 425 G C -0.428 174.435 174.900 -0.061 0.000 0.727 425 G CA -0.241 44.840 45.100 -0.032 0.000 0.670 425 G HN 0.424 nan 8.290 nan 0.000 0.442 426 L N 0.397 121.594 121.223 -0.044 0.000 1.984 426 L HA 0.572 4.912 4.340 0.000 0.000 0.207 426 L C 1.124 177.930 176.870 -0.108 0.000 1.111 426 L CA 1.492 56.273 54.840 -0.098 0.000 0.770 426 L CB -0.184 41.845 42.059 -0.049 0.000 0.900 426 L HN 0.176 nan 8.230 nan 0.000 0.441 427 S N -1.371 114.314 115.700 -0.026 0.000 2.607 427 S HA 0.767 5.237 4.470 0.000 0.000 0.303 427 S C -0.882 173.765 174.600 0.077 0.000 1.086 427 S CA -0.063 58.142 58.200 0.009 0.000 0.995 427 S CB 1.012 64.248 63.200 0.060 0.000 1.084 427 S HN 0.665 nan 8.310 nan 0.000 0.507 428 S N 1.536 117.309 115.700 0.122 0.000 2.537 428 S HA 0.752 5.222 4.470 0.000 0.000 0.271 428 S C -1.334 173.500 174.600 0.390 0.000 1.148 428 S CA -0.731 57.631 58.200 0.271 0.000 0.868 428 S CB 1.391 64.768 63.200 0.296 0.000 1.115 428 S HN 0.569 nan 8.310 nan 0.000 0.461 429 S N 1.240 117.171 115.700 0.385 0.000 2.540 429 S HA 0.751 5.221 4.470 0.000 0.000 0.275 429 S C -0.678 173.900 174.600 -0.037 0.000 1.123 429 S CA -0.879 57.464 58.200 0.238 0.000 0.907 429 S CB 1.136 64.464 63.200 0.213 0.000 1.081 429 S HN 1.052 nan 8.310 nan 0.000 0.476 430 I N -1.026 119.339 120.570 -0.342 0.000 2.646 430 I HA 0.765 4.935 4.170 0.000 0.000 0.299 430 I C -1.623 174.397 176.117 -0.161 0.000 1.036 430 I CA -0.861 60.245 61.300 -0.323 0.000 1.074 430 I CB 1.318 38.892 38.000 -0.709 0.000 1.258 430 I HN 0.399 nan 8.210 nan 0.000 0.430 431 F N 3.182 123.158 119.950 0.044 0.000 2.402 431 F HA 0.733 5.260 4.527 0.000 0.000 0.355 431 F C 0.383 176.266 175.800 0.137 0.000 1.123 431 F CA -0.319 57.725 58.000 0.074 0.000 1.021 431 F CB 1.944 40.990 39.000 0.076 0.000 1.160 431 F HN 0.693 nan 8.300 nan 0.000 0.451 432 T N 2.009 116.652 114.554 0.148 0.000 2.786 432 T HA 0.299 4.649 4.350 0.000 0.000 0.316 432 T C -0.046 174.665 174.700 0.018 0.000 1.503 432 T CA -0.644 61.501 62.100 0.075 0.000 1.019 432 T CB 1.623 70.434 68.868 -0.095 0.000 1.415 432 T HN 0.643 nan 8.240 nan 0.000 0.496 433 K N 0.592 120.996 120.400 0.007 0.000 2.374 433 K HA 0.198 4.518 4.320 0.000 0.000 0.202 433 K C -0.061 176.531 176.600 -0.013 0.000 1.040 433 K CA -0.232 56.058 56.287 0.004 0.000 1.085 433 K CB 0.476 32.988 32.500 0.020 0.000 0.873 433 K HN 0.447 nan 8.250 nan 0.000 0.539 434 D N 1.647 122.018 120.400 -0.048 0.000 2.336 434 D HA -0.029 4.611 4.640 0.000 0.000 0.249 434 D C 1.007 177.301 176.300 -0.010 0.000 1.213 434 D CA -0.117 53.854 54.000 -0.049 0.000 0.870 434 D CB 1.174 41.907 40.800 -0.112 0.000 1.076 434 D HN -0.046 nan 8.370 nan 0.000 0.483 435 L N 5.526 126.773 121.223 0.041 0.000 2.013 435 L HA -0.087 4.253 4.340 0.000 0.000 0.212 435 L C 2.185 179.176 176.870 0.201 0.000 1.073 435 L CA 2.565 57.481 54.840 0.128 0.000 0.753 435 L CB -0.783 41.346 42.059 0.117 0.000 0.890 435 L HN 0.589 nan 8.230 nan 0.000 0.432 436 G N -1.205 107.663 108.800 0.112 0.000 2.418 436 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 436 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 436 G C 1.804 176.780 174.900 0.126 0.000 1.158 436 G CA 0.782 45.952 45.100 0.117 0.000 0.771 436 G HN 0.429 nan 8.290 nan 0.000 0.545 437 R N -0.133 120.388 120.500 0.034 0.000 2.081 437 R HA -0.042 4.298 4.340 0.000 0.000 0.235 437 R C 2.666 179.031 176.300 0.109 0.000 1.131 437 R CA 1.371 57.472 56.100 0.001 0.000 0.960 437 R CB -0.407 29.749 30.300 -0.241 0.000 0.856 437 R HN 0.240 nan 8.270 nan 0.000 0.436 438 V N 0.551 120.494 119.914 0.048 0.000 2.252 438 V HA -0.284 3.836 4.120 0.000 0.000 0.249 438 V C 1.995 178.070 176.094 -0.032 0.000 1.056 438 V CA 2.056 64.344 62.300 -0.020 0.000 1.022 438 V CB -0.549 31.174 31.823 -0.168 0.000 0.641 438 V HN 0.284 nan 8.190 nan 0.000 0.445 439 F N -0.315 119.690 119.950 0.092 0.000 2.367 439 F HA 0.008 4.536 4.527 0.000 0.000 0.298 439 F C 2.522 178.375 175.800 0.088 0.000 1.094 439 F CA 0.956 58.998 58.000 0.069 0.000 1.409 439 F CB -0.354 38.668 39.000 0.036 0.000 1.064 439 F HN -0.045 nan 8.300 nan 0.000 0.528 440 R N -0.401 120.275 120.500 0.293 0.000 2.075 440 R HA -0.224 4.116 4.340 0.000 0.000 0.232 440 R C 2.262 178.740 176.300 0.296 0.000 1.126 440 R CA 1.596 57.864 56.100 0.281 0.000 0.963 440 R CB -0.908 29.573 30.300 0.302 0.000 0.858 440 R HN 0.496 nan 8.270 nan 0.000 0.435 441 W N 1.057 122.397 121.300 0.067 0.000 2.342 441 W HA -0.213 4.447 4.660 0.000 0.000 0.297 441 W C 1.029 177.423 176.519 -0.208 0.000 1.213 441 W CA 0.894 58.098 57.345 -0.235 0.000 1.251 441 W CB 0.090 29.426 29.460 -0.206 0.000 1.136 441 W HN 0.085 nan 8.180 nan 0.000 0.526 442 L N 0.623 121.764 121.223 -0.137 0.000 2.270 442 L HA 0.185 4.525 4.340 0.000 0.000 0.210 442 L C 1.973 178.753 176.870 -0.150 0.000 1.104 442 L CA 1.434 56.134 54.840 -0.233 0.000 0.804 442 L CB -1.377 40.591 42.059 -0.152 0.000 0.937 442 L HN -0.146 nan 8.230 nan 0.000 0.450 443 G N -0.726 108.048 108.800 -0.043 0.000 2.508 443 G HA2 0.231 4.191 3.960 0.000 0.000 0.278 443 G HA3 0.231 4.191 3.960 0.000 0.000 0.278 443 G C -1.530 173.338 174.900 -0.054 0.000 1.389 443 G CA -0.194 44.898 45.100 -0.012 0.000 1.050 443 G HN 0.109 nan 8.290 nan 0.000 0.522 444 P HA 0.014 nan 4.420 nan 0.000 0.223 444 P C 0.669 177.961 177.300 -0.012 0.000 1.151 444 P CA 0.986 64.070 63.100 -0.027 0.000 0.787 444 P CB 0.329 32.025 31.700 -0.006 0.000 0.788 445 K N -0.082 120.335 120.400 0.028 0.000 2.498 445 K HA 0.328 4.648 4.320 0.000 0.000 0.207 445 K C 1.179 177.856 176.600 0.129 0.000 1.033 445 K CA -0.049 56.286 56.287 0.079 0.000 1.138 445 K CB 0.817 33.384 32.500 0.113 0.000 0.860 445 K HN 0.110 nan 8.250 nan 0.000 0.490 446 G N 0.585 109.367 108.800 -0.031 0.000 2.945 446 G HA2 0.075 4.035 3.960 0.000 0.000 0.156 446 G HA3 0.075 4.035 3.960 0.000 0.000 0.156 446 G C -0.420 174.199 174.900 -0.467 0.000 1.375 446 G CA -0.315 44.631 45.100 -0.258 0.000 1.039 446 G HN 0.124 nan 8.290 nan 0.000 0.586 447 S N 0.111 115.214 115.700 -0.994 0.000 2.560 447 S HA 0.146 4.616 4.470 0.000 0.000 0.284 447 S C 0.621 174.918 174.600 -0.505 0.000 1.327 447 S CA 0.437 58.068 58.200 -0.950 0.000 1.055 447 S CB 0.660 62.852 63.200 -1.681 0.000 0.868 447 S HN 0.566 nan 8.310 nan 0.000 0.506 448 D N 2.315 122.529 120.400 -0.309 0.000 2.388 448 D HA 0.180 4.820 4.640 0.000 0.000 0.221 448 D C 0.224 176.414 176.300 -0.184 0.000 1.133 448 D CA -0.316 53.563 54.000 -0.202 0.000 0.831 448 D CB -0.866 39.865 40.800 -0.114 0.000 0.962 448 D HN 0.278 nan 8.370 nan 0.000 0.502 449 C N -0.488 118.672 119.300 -0.234 0.000 2.347 449 C HA 0.704 5.164 4.460 0.000 0.000 0.366 449 C C 2.224 177.091 174.990 -0.204 0.000 1.241 449 C CA -0.189 58.718 59.018 -0.186 0.000 2.360 449 C CB 1.142 28.785 27.740 -0.163 0.000 2.290 449 C HN 0.462 nan 8.230 nan 0.000 0.587 450 G N 0.359 109.042 108.800 -0.194 0.000 2.464 450 G HA2 0.110 4.070 3.960 0.000 0.000 0.217 450 G HA3 0.110 4.070 3.960 0.000 0.000 0.217 450 G C 0.405 175.169 174.900 -0.226 0.000 1.138 450 G CA 0.753 45.722 45.100 -0.218 0.000 0.793 450 G HN 0.581 nan 8.290 nan 0.000 0.539 451 I N 1.497 121.940 120.570 -0.212 0.000 2.362 451 I HA 0.400 4.570 4.170 0.000 0.000 0.289 451 I C -0.924 175.115 176.117 -0.131 0.000 0.994 451 I CA -1.120 60.085 61.300 -0.158 0.000 1.158 451 I CB 1.531 39.456 38.000 -0.124 0.000 1.315 451 I HN -0.269 nan 8.210 nan 0.000 0.451 452 V N 6.611 126.438 119.914 -0.144 0.000 2.340 452 V HA 0.389 4.509 4.120 0.000 0.000 0.277 452 V C -0.173 175.916 176.094 -0.009 0.000 1.017 452 V CA -0.649 61.537 62.300 -0.189 0.000 0.820 452 V CB 1.255 32.788 31.823 -0.482 0.000 1.028 452 V HN 0.642 nan 8.190 nan 0.000 0.436 453 N N 2.462 121.267 118.700 0.176 0.000 2.443 453 N HA 0.729 5.469 4.740 0.000 0.000 0.293 453 N C -0.810 174.788 175.510 0.146 0.000 1.159 453 N CA -0.415 52.707 53.050 0.120 0.000 0.904 453 N CB 2.554 41.079 38.487 0.063 0.000 1.214 453 N HN 0.318 nan 8.380 nan 0.000 0.513 454 V N 2.394 122.284 119.914 -0.041 0.000 2.525 454 V HA 0.301 4.421 4.120 0.000 0.000 0.299 454 V C -0.019 175.865 176.094 -0.351 0.000 1.034 454 V CA -0.762 61.430 62.300 -0.181 0.000 0.863 454 V CB 1.189 32.947 31.823 -0.108 0.000 0.999 454 V HN 0.700 nan 8.190 nan 0.000 0.423 455 N N 2.238 120.491 118.700 -0.746 0.000 2.753 455 N HA -0.209 4.532 4.740 0.000 0.000 0.251 455 N C -0.503 174.645 175.510 -0.604 0.000 1.097 455 N CA 1.485 53.981 53.050 -0.924 0.000 0.786 455 N CB -0.643 37.664 38.487 -0.299 0.000 1.137 455 N HN 0.761 nan 8.380 nan 0.000 0.566 456 I N -0.784 119.487 120.570 -0.497 0.000 2.686 456 I HA 0.465 4.635 4.170 0.000 0.000 0.295 456 I C -2.353 173.796 176.117 0.053 0.000 1.114 456 I CA -2.051 59.206 61.300 -0.071 0.000 1.038 456 I CB 2.470 40.466 38.000 -0.007 0.000 1.238 456 I HN -0.282 nan 8.210 nan 0.000 0.420 457 P HA 0.125 nan 4.420 nan 0.000 0.285 457 P C 0.423 177.858 177.300 0.225 0.000 1.282 457 P CA 0.083 63.387 63.100 0.340 0.000 0.778 457 P CB 0.206 32.091 31.700 0.309 0.000 1.222 458 T N -4.589 110.100 114.554 0.225 0.000 3.085 458 T HA -0.044 4.306 4.350 0.000 0.000 0.263 458 T C 1.196 176.005 174.700 0.181 0.000 1.127 458 T CA 1.063 63.277 62.100 0.190 0.000 1.103 458 T CB -1.027 67.955 68.868 0.190 0.000 0.921 458 T HN 0.377 nan 8.240 nan 0.000 0.510 459 S N 0.470 116.283 115.700 0.188 0.000 2.577 459 S HA 0.391 4.861 4.470 0.000 0.000 0.219 459 S C 1.230 175.927 174.600 0.162 0.000 0.962 459 S CA -0.432 57.881 58.200 0.188 0.000 0.921 459 S CB -0.008 63.306 63.200 0.191 0.000 0.789 459 S HN 0.614 nan 8.310 nan 0.000 0.497 460 G N 1.395 110.282 108.800 0.145 0.000 2.428 460 G HA2 0.552 4.512 3.960 0.000 0.000 0.293 460 G HA3 0.552 4.512 3.960 0.000 0.000 0.293 460 G C -0.292 174.669 174.900 0.101 0.000 1.059 460 G CA 0.039 45.206 45.100 0.111 0.000 1.194 460 G HN 0.709 nan 8.290 nan 0.000 0.435 461 A N 3.227 126.106 122.820 0.098 0.000 2.517 461 A HA 0.781 5.101 4.320 0.000 0.000 0.297 461 A C -0.434 177.174 177.584 0.041 0.000 1.050 461 A CA -0.885 51.206 52.037 0.091 0.000 0.694 461 A CB 1.511 20.634 19.000 0.205 0.000 1.277 461 A HN 0.767 nan 8.150 nan 0.000 0.400 462 E N 1.709 121.908 120.200 -0.001 0.000 2.359 462 E HA 0.618 4.968 4.350 0.000 0.000 0.266 462 E C -0.077 176.456 176.600 -0.110 0.000 0.920 462 E CA -0.935 55.447 56.400 -0.030 0.000 0.788 462 E CB 1.366 31.051 29.700 -0.025 0.000 1.279 462 E HN 0.323 nan 8.360 nan 0.000 0.438 463 I N 1.402 121.897 120.570 -0.125 0.000 2.194 463 I HA -0.252 3.919 4.170 0.000 0.000 0.246 463 I C 2.284 178.120 176.117 -0.467 0.000 1.093 463 I CA 2.255 63.395 61.300 -0.267 0.000 1.355 463 I CB -0.446 37.433 38.000 -0.201 0.000 1.046 463 I HN 0.899 nan 8.210 nan 0.000 0.413 464 G N -0.032 108.552 108.800 -0.361 0.000 2.462 464 G HA2 -0.088 3.873 3.960 0.000 0.000 0.220 464 G HA3 -0.088 3.873 3.960 0.000 0.000 0.220 464 G C 0.903 175.687 174.900 -0.193 0.000 1.121 464 G CA 0.790 45.699 45.100 -0.317 0.000 0.758 464 G HN 0.502 nan 8.290 nan 0.000 0.559 465 G N -0.941 107.762 108.800 -0.161 0.000 2.434 465 G HA2 0.613 4.573 3.960 0.000 0.000 0.330 465 G HA3 0.613 4.573 3.960 0.000 0.000 0.330 465 G C -0.151 174.676 174.900 -0.122 0.000 1.155 465 G CA 0.027 45.065 45.100 -0.104 0.000 0.917 465 G HN 0.491 nan 8.290 nan 0.000 0.493 466 A N 0.220 122.985 122.820 -0.092 0.000 2.477 466 A HA 0.505 4.825 4.320 0.000 0.000 0.246 466 A C -0.847 176.678 177.584 -0.098 0.000 1.078 466 A CA -0.088 51.890 52.037 -0.098 0.000 0.770 466 A CB 0.095 19.038 19.000 -0.093 0.000 1.011 466 A HN 0.816 nan 8.150 nan 0.000 0.494 467 F N 2.283 122.059 119.950 -0.289 0.000 2.467 467 F HA 0.648 5.175 4.527 0.000 0.000 0.336 467 F C 0.434 176.097 175.800 -0.228 0.000 1.123 467 F CA 0.832 58.645 58.000 -0.313 0.000 0.964 467 F CB 1.499 40.172 39.000 -0.546 0.000 1.136 467 F HN 1.040 nan 8.300 nan 0.000 0.447 468 G N 2.665 110.966 108.800 -0.832 0.000 2.337 468 G HA2 0.446 4.407 3.960 0.000 0.000 0.298 468 G HA3 0.446 4.407 3.960 0.000 0.000 0.298 468 G C -1.515 173.119 174.900 -0.443 0.000 1.335 468 G CA -0.240 44.525 45.100 -0.558 0.000 0.875 468 G HN 1.077 nan 8.290 nan 0.000 0.579 469 G N -1.460 107.179 108.800 -0.268 0.000 3.140 469 G HA2 0.748 4.708 3.960 0.000 0.000 0.271 469 G HA3 0.748 4.708 3.960 0.000 0.000 0.271 469 G C -1.070 173.758 174.900 -0.120 0.000 1.370 469 G CA -0.359 44.627 45.100 -0.191 0.000 1.014 469 G HN 0.558 nan 8.290 nan 0.000 0.541 470 E N -0.532 119.615 120.200 -0.089 0.000 2.450 470 E HA 0.416 4.766 4.350 0.000 0.000 0.248 470 E C 0.198 176.790 176.600 -0.013 0.000 0.930 470 E CA -0.669 55.696 56.400 -0.059 0.000 0.854 470 E CB 1.421 31.076 29.700 -0.074 0.000 1.355 470 E HN 0.611 nan 8.360 nan 0.000 0.402 471 K N -0.273 120.132 120.400 0.008 0.000 1.824 471 K HA -0.302 4.018 4.320 0.000 0.000 0.120 471 K C 1.273 177.957 176.600 0.139 0.000 1.268 471 K CA 1.807 58.141 56.287 0.078 0.000 0.420 471 K CB -1.115 31.422 32.500 0.061 0.000 0.586 471 K HN 0.479 nan 8.250 nan 0.000 0.907 472 H N 0.659 119.720 119.070 -0.016 0.000 2.559 472 H HA 0.029 4.585 4.556 0.000 0.000 0.273 472 H C 1.650 176.980 175.328 0.003 0.000 1.000 472 H CA 1.601 57.646 56.048 -0.005 0.000 1.195 472 H CB -0.165 29.602 29.762 0.009 0.000 1.368 472 H HN 0.402 nan 8.280 nan 0.000 0.592 473 T N -1.841 112.770 114.554 0.096 0.000 3.023 473 T HA 0.099 4.449 4.350 0.000 0.000 0.266 473 T C 1.806 176.519 174.700 0.022 0.000 1.093 473 T CA 1.069 63.198 62.100 0.048 0.000 1.129 473 T CB 0.023 68.894 68.868 0.005 0.000 0.899 473 T HN 0.635 nan 8.240 nan 0.000 0.491 474 G N -0.068 108.732 108.800 0.000 0.000 2.231 474 G HA2 0.055 4.015 3.960 0.000 0.000 0.206 474 G HA3 0.055 4.015 3.960 0.000 0.000 0.206 474 G C 1.033 175.914 174.900 -0.031 0.000 0.996 474 G CA 0.233 45.322 45.100 -0.018 0.000 0.645 474 G HN 1.135 nan 8.290 nan 0.000 0.498 475 G N -0.620 108.155 108.800 -0.042 0.000 2.299 475 G HA2 0.162 4.122 3.960 0.000 0.000 0.237 475 G HA3 0.162 4.122 3.960 0.000 0.000 0.237 475 G C 1.656 176.517 174.900 -0.065 0.000 1.027 475 G CA 1.111 46.177 45.100 -0.056 0.000 0.619 475 G HN 2.156 nan 8.290 nan 0.000 0.513 476 G N 0.182 108.952 108.800 -0.049 0.000 2.614 476 G HA2 0.470 4.431 3.960 0.000 0.000 0.239 476 G HA3 0.470 4.431 3.960 0.000 0.000 0.239 476 G C -0.012 174.849 174.900 -0.064 0.000 1.240 476 G CA 0.068 45.138 45.100 -0.050 0.000 0.842 476 G HN 0.455 nan 8.290 nan 0.000 0.584 477 R N 0.423 120.888 120.500 -0.059 0.000 2.686 477 R HA 0.434 4.774 4.340 0.000 0.000 0.283 477 R C -0.656 175.645 176.300 0.002 0.000 0.978 477 R CA -0.640 55.427 56.100 -0.055 0.000 0.897 477 R CB 2.337 32.587 30.300 -0.082 0.000 1.192 477 R HN 0.729 nan 8.270 nan 0.000 0.457 478 E N 0.137 120.328 120.200 -0.015 0.000 2.312 478 E HA 0.393 4.744 4.350 0.000 0.000 0.267 478 E C -0.167 176.299 176.600 -0.223 0.000 0.894 478 E CA -0.617 55.752 56.400 -0.051 0.000 0.773 478 E CB 2.365 32.005 29.700 -0.100 0.000 1.241 478 E HN 0.634 nan 8.360 nan 0.000 0.432 479 S N 0.537 116.127 115.700 -0.183 0.000 4.158 479 S HA -0.213 4.257 4.470 0.000 0.000 0.578 479 S C 0.880 175.454 174.600 -0.043 0.000 1.866 479 S CA 1.263 59.329 58.200 -0.224 0.000 4.250 479 S CB -1.674 61.142 63.200 -0.640 0.000 0.204 479 S HN 0.845 nan 8.310 nan 0.000 0.455 480 G N 0.484 109.192 108.800 -0.153 0.000 2.535 480 G HA2 0.534 4.494 3.960 0.000 0.000 0.282 480 G HA3 0.534 4.494 3.960 0.000 0.000 0.282 480 G C 0.535 175.478 174.900 0.071 0.000 1.350 480 G CA 0.961 46.019 45.100 -0.069 0.000 1.039 480 G HN 1.901 nan 8.290 nan 0.000 0.509 481 S N -0.842 114.928 115.700 0.116 0.000 3.736 481 S HA -0.319 4.151 4.470 0.000 0.000 0.627 481 S C 0.948 175.618 174.600 0.117 0.000 2.426 481 S CA 2.130 60.386 58.200 0.092 0.000 4.022 481 S CB -1.381 61.818 63.200 -0.002 0.000 0.237 481 S HN 1.339 nan 8.310 nan 0.000 0.967 482 D N 0.696 121.068 120.400 -0.047 0.000 2.722 482 D HA 0.422 5.062 4.640 0.000 0.000 0.239 482 D C 1.146 177.160 176.300 -0.476 0.000 1.249 482 D CA 0.638 54.447 54.000 -0.318 0.000 0.830 482 D CB -0.246 40.297 40.800 -0.429 0.000 1.025 482 D HN 0.252 nan 8.370 nan 0.000 0.486 483 S N 0.447 116.061 115.700 -0.143 0.000 2.402 483 S HA -0.148 4.322 4.470 0.000 0.000 0.233 483 S C 1.589 176.213 174.600 0.040 0.000 1.030 483 S CA 1.196 59.369 58.200 -0.045 0.000 1.003 483 S CB -0.587 62.659 63.200 0.077 0.000 0.813 483 S HN 0.731 nan 8.310 nan 0.000 0.477 484 W N 2.281 123.631 121.300 0.085 0.000 2.331 484 W HA -0.161 4.500 4.660 0.000 0.000 0.291 484 W C 1.162 177.749 176.519 0.113 0.000 1.214 484 W CA 1.002 58.415 57.345 0.113 0.000 1.228 484 W CB -0.893 28.528 29.460 -0.064 0.000 1.135 484 W HN 0.274 nan 8.180 nan 0.000 0.537 485 K N 0.959 120.862 120.400 -0.828 0.000 2.218 485 K HA -0.208 4.112 4.320 0.000 0.000 0.205 485 K C 2.158 178.689 176.600 -0.115 0.000 1.046 485 K CA 2.050 57.819 56.287 -0.863 0.000 0.933 485 K CB -0.343 31.406 32.500 -1.252 0.000 0.728 485 K HN 0.334 nan 8.250 nan 0.000 0.454 486 Q N -0.745 119.009 119.800 -0.076 0.000 2.369 486 Q HA -0.110 4.230 4.340 0.000 0.000 0.206 486 Q C 0.653 176.577 176.000 -0.126 0.000 0.963 486 Q CA 1.037 56.766 55.803 -0.124 0.000 0.894 486 Q CB 0.149 28.715 28.738 -0.286 0.000 0.965 486 Q HN 0.438 nan 8.270 nan 0.000 0.475 487 Y N -0.884 119.494 120.300 0.129 0.000 2.468 487 Y HA 0.271 4.822 4.550 0.000 0.000 0.268 487 Y C 0.453 176.502 175.900 0.249 0.000 1.177 487 Y CA 0.013 58.220 58.100 0.178 0.000 1.265 487 Y CB 0.450 39.022 38.460 0.186 0.000 1.103 487 Y HN -0.005 nan 8.280 nan 0.000 0.522 488 M N 0.057 119.911 119.600 0.425 0.000 2.618 488 M HA 0.435 4.915 4.480 0.000 0.000 0.281 488 M C -0.878 175.708 176.300 0.476 0.000 1.267 488 M CA -1.009 54.593 55.300 0.504 0.000 0.845 488 M CB 3.082 36.114 32.600 0.719 0.000 1.732 488 M HN -0.054 nan 8.290 nan 0.000 0.461 489 R N 0.922 121.631 120.500 0.349 0.000 2.393 489 R HA 0.641 4.981 4.340 0.000 0.000 0.310 489 R C -0.815 175.390 176.300 -0.158 0.000 0.968 489 R CA -0.883 55.290 56.100 0.121 0.000 0.867 489 R CB 1.949 32.281 30.300 0.054 0.000 1.124 489 R HN 0.668 nan 8.270 nan 0.000 0.450 490 R N 2.044 122.198 120.500 -0.576 0.000 2.390 490 R HA 0.160 4.500 4.340 0.000 0.000 0.291 490 R C -0.960 175.032 176.300 -0.514 0.000 1.070 490 R CA -0.123 55.316 56.100 -1.102 0.000 1.014 490 R CB 1.000 30.585 30.300 -1.192 0.000 1.007 490 R HN 0.946 nan 8.270 nan 0.000 0.466 491 S N 1.761 117.192 115.700 -0.448 0.000 2.594 491 S HA 0.285 4.755 4.470 0.000 0.000 0.296 491 S C -0.774 173.709 174.600 -0.195 0.000 1.124 491 S CA -0.842 57.217 58.200 -0.236 0.000 1.011 491 S CB 2.024 65.141 63.200 -0.139 0.000 1.016 491 S HN 0.498 nan 8.310 nan 0.000 0.485 492 T N 3.104 117.577 114.554 -0.134 0.000 2.727 492 T HA 0.415 4.766 4.350 0.000 0.000 0.298 492 T C -0.328 174.345 174.700 -0.045 0.000 0.942 492 T CA -0.362 61.689 62.100 -0.081 0.000 0.997 492 T CB -0.547 68.284 68.868 -0.063 0.000 0.917 492 T HN 0.808 nan 8.240 nan 0.000 0.487 493 C N 3.923 123.208 119.300 -0.025 0.000 2.298 493 C HA 0.622 5.083 4.460 0.000 0.000 0.323 493 C C 0.782 175.785 174.990 0.022 0.000 1.284 493 C CA -0.963 58.052 59.018 -0.005 0.000 1.577 493 C CB 0.314 28.051 27.740 -0.005 0.000 2.249 493 C HN 0.788 nan 8.230 nan 0.000 0.497 494 T N 4.315 118.889 114.554 0.033 0.000 2.770 494 T HA 0.551 4.901 4.350 0.000 0.000 0.283 494 T C -0.274 174.463 174.700 0.061 0.000 0.988 494 T CA -0.042 62.099 62.100 0.068 0.000 0.957 494 T CB 0.422 69.343 68.868 0.088 0.000 0.930 494 T HN 0.481 nan 8.240 nan 0.000 0.443 495 I N 3.799 124.412 120.570 0.072 0.000 2.354 495 I HA 0.322 4.493 4.170 0.000 0.000 0.286 495 I C 0.078 176.172 176.117 -0.039 0.000 1.007 495 I CA -0.949 60.375 61.300 0.041 0.000 1.167 495 I CB 1.159 39.203 38.000 0.074 0.000 1.320 495 I HN 0.453 nan 8.210 nan 0.000 0.458 496 N N 6.029 124.594 118.700 -0.226 0.000 2.408 496 N HA 0.090 4.830 4.740 0.000 0.000 0.257 496 N C -0.041 175.296 175.510 -0.288 0.000 1.064 496 N CA -0.194 52.483 53.050 -0.621 0.000 0.952 496 N CB 0.449 38.556 38.487 -0.633 0.000 1.093 496 N HN 0.528 nan 8.380 nan 0.000 0.490 497 Y N 1.200 121.346 120.300 -0.258 0.000 2.500 497 Y HA 0.423 4.973 4.550 0.000 0.000 0.246 497 Y C 0.509 176.346 175.900 -0.105 0.000 1.146 497 Y CA -0.865 57.153 58.100 -0.136 0.000 1.230 497 Y CB -0.730 37.676 38.460 -0.090 0.000 1.214 497 Y HN 0.334 nan 8.280 nan 0.000 0.526 498 S N 0.555 116.009 115.700 -0.409 0.000 2.645 498 S HA 0.284 4.755 4.470 0.000 0.000 0.266 498 S C 0.825 175.355 174.600 -0.117 0.000 1.258 498 S CA -0.813 57.243 58.200 -0.239 0.000 0.990 498 S CB 1.335 64.367 63.200 -0.280 0.000 0.967 498 S HN 0.287 nan 8.310 nan 0.000 0.556 499 K N 0.043 120.404 120.400 -0.065 0.000 2.393 499 K HA 0.119 4.439 4.320 0.000 0.000 0.193 499 K C -0.539 176.033 176.600 -0.047 0.000 1.026 499 K CA 0.047 56.307 56.287 -0.044 0.000 1.064 499 K CB -0.336 32.151 32.500 -0.022 0.000 0.833 499 K HN 0.622 nan 8.250 nan 0.000 0.521 500 D N 1.577 121.946 120.400 -0.052 0.000 2.525 500 D HA -0.014 4.626 4.640 0.000 0.000 0.235 500 D C 0.256 176.533 176.300 -0.037 0.000 1.137 500 D CA 0.630 54.609 54.000 -0.035 0.000 0.868 500 D CB 0.638 41.425 40.800 -0.020 0.000 1.180 500 D HN -0.024 nan 8.370 nan 0.000 0.465 501 L N 3.575 124.777 121.223 -0.035 0.000 2.334 501 L HA 0.449 4.789 4.340 0.000 0.000 0.272 501 L C -1.664 175.181 176.870 -0.041 0.000 1.020 501 L CA -1.752 53.057 54.840 -0.051 0.000 0.812 501 L CB 0.996 43.018 42.059 -0.062 0.000 1.264 501 L HN 0.279 nan 8.230 nan 0.000 0.439 502 P HA 0.239 nan 4.420 nan 0.000 0.274 502 P C -0.750 176.538 177.300 -0.021 0.000 1.231 502 P CA -0.568 62.510 63.100 -0.037 0.000 0.790 502 P CB 0.699 32.370 31.700 -0.048 0.000 0.951 503 L N 1.102 122.327 121.223 0.002 0.000 2.540 503 L HA 0.014 4.354 4.340 0.000 0.000 0.276 503 L C 1.832 178.744 176.870 0.070 0.000 1.212 503 L CA -0.153 54.704 54.840 0.028 0.000 0.893 503 L CB -0.056 42.016 42.059 0.023 0.000 1.138 503 L HN 0.507 nan 8.230 nan 0.000 0.491 504 A N 3.219 126.107 122.820 0.114 0.000 2.066 504 A HA -0.125 4.195 4.320 0.000 0.000 0.218 504 A C 1.187 178.872 177.584 0.170 0.000 1.157 504 A CA 0.784 52.965 52.037 0.240 0.000 0.670 504 A CB -0.537 18.617 19.000 0.257 0.000 0.804 504 A HN 0.967 nan 8.150 nan 0.000 0.453 505 Q N -2.379 117.475 119.800 0.090 0.000 2.417 505 Q HA -0.185 4.155 4.340 0.000 0.000 0.350 505 Q C 0.750 176.769 176.000 0.032 0.000 1.364 505 Q CA 0.841 56.675 55.803 0.052 0.000 1.024 505 Q CB -2.564 26.201 28.738 0.045 0.000 1.235 505 Q HN 1.826 nan 8.270 nan 0.000 0.388 506 G N -0.386 108.426 108.800 0.020 0.000 2.234 506 G HA2 -0.289 3.671 3.960 0.000 0.000 0.235 506 G HA3 -0.289 3.671 3.960 0.000 0.000 0.235 506 G C 0.229 175.095 174.900 -0.056 0.000 0.997 506 G CA -0.013 45.079 45.100 -0.013 0.000 0.623 506 G HN 0.554 nan 8.290 nan 0.000 0.514 507 I N 1.390 121.909 120.570 -0.084 0.000 2.365 507 I HA 0.377 4.547 4.170 0.000 0.000 0.291 507 I C 0.503 176.405 176.117 -0.357 0.000 1.004 507 I CA -0.516 60.620 61.300 -0.274 0.000 1.311 507 I CB 1.400 39.148 38.000 -0.421 0.000 1.401 507 I HN -0.053 nan 8.210 nan 0.000 0.491 508 K N 5.612 125.796 120.400 -0.359 0.000 2.234 508 K HA 0.529 4.849 4.320 0.000 0.000 0.282 508 K C -1.041 175.308 176.600 -0.420 0.000 1.039 508 K CA -0.111 56.026 56.287 -0.250 0.000 0.928 508 K CB 0.880 33.310 32.500 -0.117 0.000 1.039 508 K HN 0.262 nan 8.250 nan 0.000 0.470 509 F N 0.000 119.948 119.950 -0.003 0.000 2.286 509 F HA 0.000 4.527 4.527 0.000 0.000 0.279 509 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 509 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 509 F HN 0.000 nan 8.300 nan 0.000 0.574