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 1eyb_1_A DATA FIRST_RESID 2 DATA SEQUENCE AELKYISGFG NECSSEDPRC PGSLPEGQNN PQVCPYNLYA EQLSGSAFTC DATA SEQUENCE PRSTNKRSWL YRILPSVSHK PFESIDEGHV THNWDEVDPD PNQLRWKPFE DATA SEQUENCE IPKASQKKVD FVSGLHTLCG AGDIKSNNGL AIHIFLCNTS XENRCFYNSD DATA SEQUENCE GDFLIVPQKG NLLIYTEFGK XLVQPNEICV IQRGXRFSID VFEETRGYIL DATA SEQUENCE EVYGVHFELP DLGPIGANGL ANPRDFLIPI AWYEDRQVPG GYTVINKYQG DATA SEQUENCE KLFAAKQDVS PFNVVAWHGN YTPYKYNLKN FXVINSVAFD HADPSIFTVL DATA SEQUENCE TAKSVRPGVA IADFVIFPPR WGVADKTFRP PYYHRNCXSE FXGLIRXXXX DATA SEQUENCE XXXXGFLPGG GSLHSTXTPH GPDADCFEKA SKVKLAPERI ADGTXAFXFE DATA SEQUENCE SSLSLAVTKW GLKASRXXXX XXXXXXXXLK SHFTPNSRN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.552 177.584 -0.053 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 2 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 3 E N 3.719 123.891 120.200 -0.046 0.000 2.338 3 E HA 0.521 4.870 4.350 -0.001 0.000 0.272 3 E C -0.651 175.896 176.600 -0.089 0.000 1.029 3 E CA -0.543 55.827 56.400 -0.051 0.000 0.872 3 E CB 0.705 30.392 29.700 -0.022 0.000 1.015 3 E HN 0.567 nan 8.360 nan 0.000 0.417 4 L N 2.734 123.872 121.223 -0.140 0.000 2.461 4 L HA 0.169 4.509 4.340 -0.001 0.000 0.272 4 L C 0.702 177.329 176.870 -0.406 0.000 1.197 4 L CA -0.279 54.375 54.840 -0.310 0.000 0.836 4 L CB 0.283 42.086 42.059 -0.428 0.000 1.105 4 L HN 0.518 nan 8.230 nan 0.000 0.477 5 K N 2.171 122.313 120.400 -0.429 0.000 2.123 5 K HA 0.561 4.881 4.320 -0.001 0.000 0.248 5 K C -1.161 175.130 176.600 -0.514 0.000 0.969 5 K CA -0.575 55.524 56.287 -0.312 0.000 0.882 5 K CB 1.838 34.274 32.500 -0.106 0.000 1.080 5 K HN 0.293 nan 8.250 nan 0.000 0.441 6 Y N -0.298 120.043 120.300 0.067 0.000 2.581 6 Y HA 0.457 5.006 4.550 -0.001 0.000 0.345 6 Y C 0.338 176.303 175.900 0.107 0.000 1.036 6 Y CA -0.989 57.170 58.100 0.098 0.000 1.042 6 Y CB 1.511 40.024 38.460 0.089 0.000 1.289 6 Y HN 0.295 nan 8.280 nan 0.000 0.471 7 I N 1.559 122.317 120.570 0.313 0.000 2.677 7 I HA 0.514 4.683 4.170 -0.001 0.000 0.305 7 I C -0.127 176.131 176.117 0.235 0.000 0.988 7 I CA -0.427 61.013 61.300 0.234 0.000 1.260 7 I CB 1.586 39.726 38.000 0.234 0.000 1.410 7 I HN 0.691 nan 8.210 nan 0.000 0.523 8 S N 1.767 117.579 115.700 0.187 0.000 2.599 8 S HA 0.906 5.375 4.470 -0.001 0.000 0.287 8 S C -0.390 174.312 174.600 0.171 0.000 1.105 8 S CA -0.385 57.926 58.200 0.185 0.000 0.899 8 S CB 2.034 65.331 63.200 0.160 0.000 1.100 8 S HN 1.291 nan 8.310 nan 0.000 0.482 9 G N 0.894 109.812 108.800 0.196 0.000 2.673 9 G HA2 0.094 4.053 3.960 -0.001 0.000 0.566 9 G HA3 0.094 4.053 3.960 -0.001 0.000 0.566 9 G C -0.741 174.234 174.900 0.125 0.000 1.170 9 G CA -0.997 44.204 45.100 0.168 0.000 1.242 9 G HN 1.055 nan 8.290 nan 0.000 0.568 10 F N 2.253 122.176 119.950 -0.045 0.000 2.623 10 F HA 0.349 4.875 4.527 -0.001 0.000 0.386 10 F C 1.613 177.291 175.800 -0.202 0.000 1.068 10 F CA 2.257 60.079 58.000 -0.297 0.000 1.265 10 F CB 0.814 39.437 39.000 -0.628 0.000 1.026 10 F HN 1.848 nan 8.300 nan 0.000 0.568 11 G N 3.551 111.992 108.800 -0.598 0.000 2.179 11 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.260 11 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.260 11 G C 0.300 175.144 174.900 -0.095 0.000 0.977 11 G CA 0.159 45.072 45.100 -0.312 0.000 0.641 11 G HN 0.789 nan 8.290 nan 0.000 0.533 12 N N 0.487 119.161 118.700 -0.044 0.000 2.441 12 N HA 0.305 5.044 4.740 -0.001 0.000 0.251 12 N C -0.090 175.475 175.510 0.092 0.000 1.242 12 N CA -0.027 53.052 53.050 0.049 0.000 0.898 12 N CB 0.302 38.840 38.487 0.084 0.000 1.100 12 N HN 0.202 nan 8.380 nan 0.000 0.443 13 E N 1.828 122.101 120.200 0.122 0.000 2.003 13 E HA 0.136 4.486 4.350 -0.001 0.000 0.279 13 E C -0.968 175.754 176.600 0.204 0.000 1.132 13 E CA -0.256 56.255 56.400 0.184 0.000 0.888 13 E CB -0.005 29.794 29.700 0.165 0.000 1.056 13 E HN 0.366 nan 8.360 nan 0.000 0.399 14 C N 2.154 121.628 119.300 0.289 0.000 2.335 14 C HA 0.706 5.165 4.460 -0.001 0.000 0.363 14 C C 0.030 175.104 174.990 0.139 0.000 1.198 14 C CA -0.655 58.494 59.018 0.220 0.000 2.279 14 C CB 1.452 29.391 27.740 0.332 0.000 2.334 14 C HN 0.636 nan 8.230 nan 0.000 0.559 15 S N 0.801 116.460 115.700 -0.069 0.000 2.614 15 S HA 0.660 5.129 4.470 -0.001 0.000 0.288 15 S C -0.937 173.437 174.600 -0.377 0.000 1.137 15 S CA -0.280 57.828 58.200 -0.154 0.000 0.992 15 S CB 1.647 64.811 63.200 -0.060 0.000 1.026 15 S HN 0.789 nan 8.310 nan 0.000 0.486 16 S N 2.286 117.612 115.700 -0.624 0.000 2.572 16 S HA 0.508 4.977 4.470 -0.001 0.000 0.274 16 S C -1.664 172.716 174.600 -0.366 0.000 1.150 16 S CA -0.608 57.247 58.200 -0.576 0.000 0.944 16 S CB 1.000 63.641 63.200 -0.931 0.000 1.071 16 S HN 0.695 nan 8.310 nan 0.000 0.479 17 E N 2.054 122.161 120.200 -0.157 0.000 2.222 17 E HA 0.234 4.583 4.350 -0.001 0.000 0.267 17 E C -1.365 175.238 176.600 0.006 0.000 0.884 17 E CA -0.901 55.464 56.400 -0.059 0.000 0.764 17 E CB 1.519 31.195 29.700 -0.040 0.000 1.169 17 E HN 0.617 nan 8.360 nan 0.000 0.413 18 D N 3.674 124.109 120.400 0.058 0.000 2.493 18 D HA -0.015 4.624 4.640 -0.001 0.000 0.240 18 D C -1.432 174.902 176.300 0.057 0.000 1.142 18 D CA -1.310 52.756 54.000 0.109 0.000 0.872 18 D CB 1.071 41.999 40.800 0.213 0.000 1.173 18 D HN 0.151 nan 8.370 nan 0.000 0.467 19 P HA -0.079 nan 4.420 nan 0.000 0.228 19 P C 0.942 178.262 177.300 0.034 0.000 1.151 19 P CA 0.728 63.852 63.100 0.040 0.000 0.770 19 P CB 0.218 31.944 31.700 0.043 0.000 0.786 20 R N -1.099 119.425 120.500 0.041 0.000 2.235 20 R HA 0.049 4.388 4.340 -0.001 0.000 0.213 20 R C 0.384 176.675 176.300 -0.015 0.000 1.059 20 R CA 0.586 56.705 56.100 0.032 0.000 0.997 20 R CB -0.206 30.129 30.300 0.058 0.000 0.884 20 R HN 0.174 nan 8.270 nan 0.000 0.462 21 C N 1.774 121.022 119.300 -0.086 0.000 3.495 21 C HA 0.287 4.746 4.460 -0.001 0.000 0.201 21 C C -2.423 172.519 174.990 -0.080 0.000 1.408 21 C CA -1.949 56.891 59.018 -0.296 0.000 1.367 21 C CB 0.576 27.781 27.740 -0.893 0.000 1.845 21 C HN 0.174 nan 8.230 nan 0.000 0.500 22 P HA 0.179 nan 4.420 nan 0.000 0.265 22 P C 0.875 178.281 177.300 0.176 0.000 1.193 22 P CA 1.577 64.733 63.100 0.094 0.000 0.765 22 P CB 0.600 32.346 31.700 0.075 0.000 0.823 23 G N 2.855 111.714 108.800 0.098 0.000 2.176 23 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.252 23 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.252 23 G C 0.836 175.829 174.900 0.154 0.000 1.024 23 G CA 0.424 45.570 45.100 0.076 0.000 0.755 23 G HN 0.599 nan 8.290 nan 0.000 0.507 24 S N -1.223 114.588 115.700 0.185 0.000 2.489 24 S HA 0.297 4.767 4.470 -0.001 0.000 0.228 24 S C 1.165 175.733 174.600 -0.054 0.000 0.995 24 S CA 0.165 58.469 58.200 0.175 0.000 0.934 24 S CB 0.313 63.509 63.200 -0.007 0.000 0.771 24 S HN 0.536 nan 8.310 nan 0.000 0.522 25 L N 2.866 124.018 121.223 -0.119 0.000 2.367 25 L HA 0.337 4.676 4.340 -0.001 0.000 0.275 25 L C -2.433 174.257 176.870 -0.300 0.000 1.129 25 L CA -2.245 52.422 54.840 -0.289 0.000 0.839 25 L CB 0.144 42.106 42.059 -0.162 0.000 1.133 25 L HN -0.019 nan 8.230 nan 0.000 0.453 26 P HA 0.004 nan 4.420 nan 0.000 0.265 26 P C -0.698 176.475 177.300 -0.211 0.000 1.193 26 P CA -0.202 62.727 63.100 -0.284 0.000 0.765 26 P CB 0.506 32.033 31.700 -0.288 0.000 0.823 27 E N 2.144 122.251 120.200 -0.154 0.000 2.223 27 E HA 0.388 4.737 4.350 -0.001 0.000 0.282 27 E C 1.222 177.751 176.600 -0.118 0.000 1.046 27 E CA 0.599 56.924 56.400 -0.126 0.000 0.857 27 E CB -0.597 29.044 29.700 -0.098 0.000 1.055 27 E HN 0.692 nan 8.360 nan 0.000 0.409 28 G N 3.726 112.454 108.800 -0.120 0.000 2.168 28 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.263 28 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.263 28 G C -0.044 174.795 174.900 -0.101 0.000 0.977 28 G CA 0.842 45.883 45.100 -0.098 0.000 0.659 28 G HN 0.735 nan 8.290 nan 0.000 0.533 29 Q N -2.668 117.055 119.800 -0.128 0.000 2.738 29 Q HA 0.562 4.902 4.340 -0.001 0.000 0.301 29 Q C -0.113 175.787 176.000 -0.166 0.000 0.901 29 Q CA -0.763 54.963 55.803 -0.129 0.000 0.756 29 Q CB 0.075 28.749 28.738 -0.106 0.000 1.463 29 Q HN -0.003 nan 8.270 nan 0.000 0.432 30 N N -0.245 118.321 118.700 -0.223 0.000 2.348 30 N HA 0.132 4.871 4.740 -0.001 0.000 0.183 30 N C -0.610 174.725 175.510 -0.292 0.000 1.094 30 N CA 0.249 53.081 53.050 -0.363 0.000 0.885 30 N CB 0.461 38.358 38.487 -0.983 0.000 1.065 30 N HN 0.481 nan 8.380 nan 0.000 0.472 31 N N 1.763 120.338 118.700 -0.209 0.000 2.757 31 N HA 0.227 4.966 4.740 -0.001 0.000 0.296 31 N C -2.656 172.825 175.510 -0.048 0.000 1.874 31 N CA -0.690 52.291 53.050 -0.115 0.000 0.885 31 N CB 1.667 40.087 38.487 -0.111 0.000 1.242 31 N HN 0.143 nan 8.380 nan 0.000 0.488 32 P HA 0.015 nan 4.420 nan 0.000 0.269 32 P C 0.886 178.173 177.300 -0.021 0.000 1.215 32 P CA -0.054 63.023 63.100 -0.037 0.000 0.780 32 P CB 1.670 33.339 31.700 -0.051 0.000 0.898 33 Q N 0.851 120.633 119.800 -0.030 0.000 2.061 33 Q HA -0.066 4.273 4.340 -0.001 0.000 0.204 33 Q C -0.120 175.859 176.000 -0.036 0.000 0.984 33 Q CA 1.343 57.130 55.803 -0.026 0.000 0.846 33 Q CB 0.100 28.820 28.738 -0.030 0.000 0.902 33 Q HN 0.294 nan 8.270 nan 0.000 0.421 34 V N 0.600 120.485 119.914 -0.047 0.000 2.483 34 V HA 0.212 4.331 4.120 -0.001 0.000 0.297 34 V C -0.330 175.731 176.094 -0.056 0.000 1.027 34 V CA -0.983 61.280 62.300 -0.063 0.000 0.855 34 V CB 1.411 33.191 31.823 -0.073 0.000 0.995 34 V HN 0.321 nan 8.190 nan 0.000 0.424 35 C N 6.324 125.602 119.300 -0.037 0.000 2.657 35 C HA 0.302 4.761 4.460 -0.001 0.000 0.404 35 C C -1.906 173.060 174.990 -0.040 0.000 1.291 35 C CA -0.771 58.240 59.018 -0.012 0.000 2.218 35 C CB 0.123 27.920 27.740 0.096 0.000 2.687 35 C HN 0.648 nan 8.230 nan 0.000 0.634 36 P HA -0.013 nan 4.420 nan 0.000 0.263 36 P C -0.441 176.892 177.300 0.055 0.000 1.175 36 P CA 0.747 63.792 63.100 -0.091 0.000 0.761 36 P CB -0.114 31.552 31.700 -0.056 0.000 0.794 37 Y N 0.875 121.133 120.300 -0.070 0.000 4.798 37 Y HA -0.326 4.223 4.550 -0.001 0.000 0.237 37 Y C 0.870 176.726 175.900 -0.073 0.000 1.017 37 Y CA 0.809 58.868 58.100 -0.068 0.000 2.010 37 Y CB -2.658 35.756 38.460 -0.077 0.000 1.582 37 Y HN 0.520 nan 8.280 nan 0.000 0.621 38 N N -0.835 117.872 118.700 0.011 0.000 2.735 38 N HA -0.204 4.535 4.740 -0.001 0.000 0.248 38 N C -0.254 175.214 175.510 -0.070 0.000 1.083 38 N CA 1.305 54.322 53.050 -0.054 0.000 0.703 38 N CB -1.194 37.256 38.487 -0.061 0.000 1.005 38 N HN 0.479 nan 8.380 nan 0.000 0.550 39 L N -0.344 120.883 121.223 0.006 0.000 2.479 39 L HA 0.365 4.704 4.340 -0.001 0.000 0.249 39 L C 0.568 177.438 176.870 0.001 0.000 1.178 39 L CA -0.536 54.337 54.840 0.056 0.000 0.811 39 L CB 0.230 42.385 42.059 0.160 0.000 1.187 39 L HN -0.016 nan 8.230 nan 0.000 0.480 40 Y N -0.098 120.254 120.300 0.086 0.000 2.361 40 Y HA 0.531 5.081 4.550 -0.001 0.000 0.332 40 Y C 0.403 176.353 175.900 0.084 0.000 1.101 40 Y CA -0.730 57.416 58.100 0.077 0.000 1.137 40 Y CB 1.550 40.025 38.460 0.024 0.000 1.207 40 Y HN 0.493 nan 8.280 nan 0.000 0.463 41 A N 2.788 125.755 122.820 0.244 0.000 2.331 41 A HA 0.563 4.882 4.320 -0.001 0.000 0.283 41 A C -0.523 177.151 177.584 0.150 0.000 1.142 41 A CA -0.444 51.649 52.037 0.093 0.000 0.812 41 A CB 0.473 19.606 19.000 0.221 0.000 1.074 41 A HN 0.801 nan 8.150 nan 0.000 0.497 42 E N 1.842 122.068 120.200 0.043 0.000 2.278 42 E HA 0.328 4.677 4.350 -0.001 0.000 0.272 42 E C -1.077 175.384 176.600 -0.231 0.000 0.890 42 E CA -0.424 55.959 56.400 -0.028 0.000 0.770 42 E CB 1.217 30.863 29.700 -0.091 0.000 1.212 42 E HN 0.738 nan 8.360 nan 0.000 0.415 43 Q N 4.353 123.855 119.800 -0.497 0.000 2.257 43 Q HA 0.372 4.711 4.340 -0.001 0.000 0.255 43 Q C -1.409 174.311 176.000 -0.466 0.000 0.920 43 Q CA -0.880 54.349 55.803 -0.956 0.000 0.927 43 Q CB 1.133 28.942 28.738 -1.549 0.000 1.229 43 Q HN 0.515 nan 8.270 nan 0.000 0.433 44 L N 3.441 124.448 121.223 -0.360 0.000 2.276 44 L HA 0.421 4.760 4.340 -0.001 0.000 0.286 44 L C -1.171 175.604 176.870 -0.157 0.000 1.024 44 L CA 0.209 54.957 54.840 -0.154 0.000 0.826 44 L CB 1.520 43.591 42.059 0.020 0.000 1.211 44 L HN 0.499 nan 8.230 nan 0.000 0.422 45 S N 3.278 118.840 115.700 -0.230 0.000 2.499 45 S HA 0.553 5.022 4.470 -0.001 0.000 0.279 45 S C 0.908 175.226 174.600 -0.469 0.000 1.219 45 S CA -0.094 57.902 58.200 -0.339 0.000 1.062 45 S CB 1.434 64.393 63.200 -0.402 0.000 0.978 45 S HN 0.843 nan 8.310 nan 0.000 0.489 46 G N 1.308 109.581 108.800 -0.878 0.000 3.277 46 G HA2 0.336 4.296 3.960 -0.001 0.000 0.243 46 G HA3 0.336 4.296 3.960 -0.001 0.000 0.243 46 G C 0.191 174.837 174.900 -0.423 0.000 1.107 46 G CA -0.067 44.322 45.100 -1.185 0.000 0.771 46 G HN 0.733 nan 8.290 nan 0.000 0.544 47 S N -1.210 114.282 115.700 -0.347 0.000 2.607 47 S HA 0.761 5.230 4.470 -0.001 0.000 0.273 47 S C -0.085 174.370 174.600 -0.241 0.000 1.148 47 S CA -0.152 57.932 58.200 -0.193 0.000 0.833 47 S CB 1.482 64.611 63.200 -0.118 0.000 1.130 47 S HN 0.857 nan 8.310 nan 0.000 0.470 48 A N 0.635 123.349 122.820 -0.177 0.000 2.547 48 A HA 0.446 4.766 4.320 -0.001 0.000 0.233 48 A C 0.684 178.189 177.584 -0.131 0.000 1.067 48 A CA -0.173 51.753 52.037 -0.185 0.000 0.763 48 A CB -0.783 18.169 19.000 -0.080 0.000 1.007 48 A HN 0.866 nan 8.150 nan 0.000 0.506 49 F N 0.421 120.353 119.950 -0.030 0.000 2.171 49 F HA -0.158 4.368 4.527 -0.001 0.000 0.300 49 F C 2.585 178.385 175.800 -0.001 0.000 1.090 49 F CA 1.821 59.812 58.000 -0.015 0.000 1.293 49 F CB -0.065 38.934 39.000 -0.002 0.000 1.013 49 F HN 0.649 nan 8.300 nan 0.000 0.486 50 T N -3.108 111.554 114.554 0.181 0.000 3.235 50 T HA 0.150 4.499 4.350 -0.001 0.000 0.251 50 T C 0.352 175.093 174.700 0.068 0.000 1.060 50 T CA -0.381 61.786 62.100 0.112 0.000 0.949 50 T CB -1.574 67.349 68.868 0.092 0.000 1.020 50 T HN 0.002 nan 8.240 nan 0.000 0.564 51 C N 3.588 122.920 119.300 0.053 0.000 2.679 51 C HA 0.309 4.768 4.460 -0.001 0.000 0.417 51 C C -1.594 173.422 174.990 0.043 0.000 1.302 51 C CA -1.264 57.774 59.018 0.034 0.000 1.973 51 C CB -0.080 27.670 27.740 0.017 0.000 2.715 51 C HN 0.423 nan 8.230 nan 0.000 0.628 52 P HA 0.052 nan 4.420 nan 0.000 0.269 52 P C 0.771 178.097 177.300 0.043 0.000 1.211 52 P CA 0.153 63.276 63.100 0.039 0.000 0.781 52 P CB 0.364 32.084 31.700 0.033 0.000 0.877 53 R N 1.058 121.585 120.500 0.046 0.000 2.105 53 R HA -0.135 4.205 4.340 -0.001 0.000 0.239 53 R C 2.156 178.484 176.300 0.048 0.000 1.135 53 R CA 2.182 58.313 56.100 0.052 0.000 0.967 53 R CB -0.665 29.667 30.300 0.054 0.000 0.861 53 R HN 0.667 nan 8.270 nan 0.000 0.442 54 S N -0.716 115.010 115.700 0.044 0.000 2.474 54 S HA -0.089 4.381 4.470 -0.001 0.000 0.235 54 S C 1.583 176.210 174.600 0.045 0.000 0.997 54 S CA 1.411 59.638 58.200 0.045 0.000 0.949 54 S CB -0.022 63.204 63.200 0.043 0.000 0.766 54 S HN 0.432 nan 8.310 nan 0.000 0.517 55 T N -1.919 112.659 114.554 0.040 0.000 3.091 55 T HA 0.285 4.634 4.350 -0.001 0.000 0.277 55 T C 0.090 174.803 174.700 0.023 0.000 0.996 55 T CA -0.632 61.492 62.100 0.039 0.000 0.897 55 T CB -0.355 68.538 68.868 0.042 0.000 1.109 55 T HN 0.232 nan 8.240 nan 0.000 0.534 56 N N 2.717 121.430 118.700 0.022 0.000 2.430 56 N HA 0.196 4.935 4.740 -0.001 0.000 0.265 56 N C -0.992 174.508 175.510 -0.017 0.000 1.100 56 N CA 0.008 53.065 53.050 0.010 0.000 0.961 56 N CB 0.600 39.115 38.487 0.047 0.000 1.075 56 N HN 0.188 nan 8.380 nan 0.000 0.478 57 K N 3.112 123.454 120.400 -0.097 0.000 2.376 57 K HA 0.452 4.772 4.320 -0.001 0.000 0.257 57 K C -0.422 176.035 176.600 -0.239 0.000 0.939 57 K CA -0.636 55.549 56.287 -0.170 0.000 0.809 57 K CB 2.041 34.340 32.500 -0.336 0.000 1.121 57 K HN 0.741 nan 8.250 nan 0.000 0.425 58 R N -0.720 119.734 120.500 -0.078 0.000 2.690 58 R HA 0.619 4.959 4.340 -0.001 0.000 0.269 58 R C -1.204 175.124 176.300 0.048 0.000 1.037 58 R CA -0.698 55.351 56.100 -0.084 0.000 0.877 58 R CB 0.787 31.017 30.300 -0.116 0.000 1.255 58 R HN 0.316 nan 8.270 nan 0.000 0.467 59 S N -0.026 115.671 115.700 -0.005 0.000 2.549 59 S HA 0.589 5.058 4.470 -0.001 0.000 0.280 59 S C -1.591 172.876 174.600 -0.222 0.000 1.109 59 S CA -0.725 57.512 58.200 0.061 0.000 0.905 59 S CB 0.827 64.218 63.200 0.318 0.000 1.081 59 S HN 0.462 nan 8.310 nan 0.000 0.477 60 W N 2.529 123.733 121.300 -0.159 0.000 2.433 60 W HA 0.645 5.304 4.660 -0.001 0.000 0.315 60 W C -0.811 175.567 176.519 -0.236 0.000 1.087 60 W CA -0.555 56.633 57.345 -0.261 0.000 1.205 60 W CB 0.755 30.017 29.460 -0.331 0.000 1.288 60 W HN 0.313 nan 8.180 nan 0.000 0.504 61 L N 3.970 125.087 121.223 -0.177 0.000 2.322 61 L HA 0.446 4.785 4.340 -0.001 0.000 0.281 61 L C -1.149 175.492 176.870 -0.381 0.000 1.014 61 L CA -1.247 53.495 54.840 -0.162 0.000 0.815 61 L CB 0.982 42.920 42.059 -0.202 0.000 1.247 61 L HN 0.336 nan 8.230 nan 0.000 0.421 62 Y N 3.129 123.532 120.300 0.173 0.000 2.478 62 Y HA 0.474 5.023 4.550 -0.001 0.000 0.329 62 Y C 0.167 176.109 175.900 0.069 0.000 0.967 62 Y CA -0.727 57.456 58.100 0.139 0.000 1.255 62 Y CB 0.912 39.452 38.460 0.134 0.000 1.103 62 Y HN 0.535 nan 8.280 nan 0.000 0.497 63 R N 1.546 122.129 120.500 0.137 0.000 2.854 63 R HA 0.619 4.958 4.340 -0.001 0.000 0.271 63 R C -0.178 176.184 176.300 0.104 0.000 0.994 63 R CA -0.832 55.302 56.100 0.056 0.000 0.945 63 R CB 1.336 31.629 30.300 -0.011 0.000 1.194 63 R HN 0.554 nan 8.270 nan 0.000 0.476 64 I N 0.402 120.984 120.570 0.020 0.000 2.252 64 I HA -0.072 4.098 4.170 -0.001 0.000 0.245 64 I C 0.547 176.749 176.117 0.142 0.000 1.102 64 I CA 1.187 62.521 61.300 0.058 0.000 1.385 64 I CB -0.011 37.970 38.000 -0.031 0.000 1.064 64 I HN 0.345 nan 8.210 nan 0.000 0.414 65 L N 0.576 121.781 121.223 -0.030 0.000 2.422 65 L HA 0.424 4.763 4.340 -0.001 0.000 0.264 65 L C -2.524 174.151 176.870 -0.325 0.000 0.984 65 L CA -1.960 52.728 54.840 -0.253 0.000 0.819 65 L CB 2.388 44.331 42.059 -0.194 0.000 1.330 65 L HN -0.246 nan 8.230 nan 0.000 0.410 66 P HA 0.138 nan 4.420 nan 0.000 0.272 66 P C 0.032 177.193 177.300 -0.233 0.000 1.240 66 P CA -0.279 62.616 63.100 -0.341 0.000 0.791 66 P CB 0.826 32.294 31.700 -0.386 0.000 0.978 67 S N 0.117 115.715 115.700 -0.171 0.000 2.481 67 S HA -0.071 4.399 4.470 -0.001 0.000 0.231 67 S C 1.694 176.282 174.600 -0.021 0.000 0.996 67 S CA 1.045 59.163 58.200 -0.136 0.000 0.942 67 S CB -0.961 62.139 63.200 -0.165 0.000 0.768 67 S HN 0.467 nan 8.310 nan 0.000 0.520 68 V N -0.361 119.528 119.914 -0.043 0.000 2.720 68 V HA -0.008 4.112 4.120 -0.001 0.000 0.256 68 V C 0.906 176.950 176.094 -0.082 0.000 1.082 68 V CA 0.769 63.061 62.300 -0.013 0.000 1.101 68 V CB -1.074 30.697 31.823 -0.087 0.000 0.693 68 V HN 0.264 nan 8.190 nan 0.000 0.479 69 S N 2.099 117.740 115.700 -0.099 0.000 3.455 69 S HA 0.361 4.830 4.470 -0.001 0.000 0.288 69 S C -0.061 174.505 174.600 -0.056 0.000 1.231 69 S CA -0.039 58.084 58.200 -0.127 0.000 1.031 69 S CB -1.116 61.994 63.200 -0.149 0.000 1.570 69 S HN 1.050 nan 8.310 nan 0.000 0.519 70 H N -0.891 118.088 119.070 -0.151 0.000 3.014 70 H HA 0.596 5.151 4.556 -0.001 0.000 0.337 70 H C -1.025 174.196 175.328 -0.178 0.000 1.320 70 H CA -1.257 54.688 56.048 -0.173 0.000 1.128 70 H CB 0.687 30.317 29.762 -0.221 0.000 1.862 70 H HN 0.064 nan 8.280 nan 0.000 0.536 71 K N 0.813 121.158 120.400 -0.091 0.000 2.127 71 K HA 0.338 4.657 4.320 -0.001 0.000 0.240 71 K C -2.484 174.041 176.600 -0.125 0.000 1.024 71 K CA -1.748 54.457 56.287 -0.137 0.000 0.918 71 K CB 0.232 32.684 32.500 -0.080 0.000 1.108 71 K HN 0.417 nan 8.250 nan 0.000 0.485 72 P HA 0.016 nan 4.420 nan 0.000 0.271 72 P C -0.731 176.528 177.300 -0.068 0.000 1.218 72 P CA 0.140 63.196 63.100 -0.075 0.000 0.780 72 P CB 0.289 31.969 31.700 -0.033 0.000 0.901 73 F N 1.240 121.223 119.950 0.056 0.000 2.459 73 F HA 0.157 4.683 4.527 -0.001 0.000 0.346 73 F C 1.373 177.224 175.800 0.085 0.000 1.128 73 F CA 0.679 58.712 58.000 0.054 0.000 1.268 73 F CB 0.514 39.486 39.000 -0.047 0.000 1.161 73 F HN 0.247 nan 8.300 nan 0.000 0.583 74 E N 0.469 120.881 120.200 0.352 0.000 2.288 74 E HA 0.262 4.612 4.350 -0.001 0.000 0.268 74 E C -1.107 175.692 176.600 0.331 0.000 0.885 74 E CA -1.019 55.542 56.400 0.269 0.000 0.767 74 E CB 1.995 31.778 29.700 0.138 0.000 1.220 74 E HN 0.443 nan 8.360 nan 0.000 0.427 75 S N 2.476 118.330 115.700 0.257 0.000 2.533 75 S HA 0.295 4.764 4.470 -0.001 0.000 0.282 75 S C 0.008 174.573 174.600 -0.059 0.000 1.304 75 S CA -0.458 57.757 58.200 0.025 0.000 1.063 75 S CB -0.141 63.065 63.200 0.011 0.000 0.881 75 S HN 0.466 nan 8.310 nan 0.000 0.493 76 I N 0.983 121.452 120.570 -0.167 0.000 2.957 76 I HA 0.640 4.809 4.170 -0.001 0.000 0.310 76 I C -0.401 175.614 176.117 -0.169 0.000 1.063 76 I CA -1.348 59.881 61.300 -0.120 0.000 1.033 76 I CB 1.566 39.521 38.000 -0.074 0.000 1.230 76 I HN 0.424 nan 8.210 nan 0.000 0.447 77 D N 1.700 122.019 120.400 -0.136 0.000 2.414 77 D HA 0.079 4.718 4.640 -0.001 0.000 0.242 77 D C 0.401 176.593 176.300 -0.180 0.000 1.129 77 D CA 0.240 54.148 54.000 -0.153 0.000 0.885 77 D CB 1.203 41.922 40.800 -0.135 0.000 1.198 77 D HN 0.576 nan 8.370 nan 0.000 0.437 78 E N 1.848 121.931 120.200 -0.194 0.000 2.489 78 E HA 0.198 4.547 4.350 -0.001 0.000 0.193 78 E C 1.410 177.868 176.600 -0.238 0.000 1.057 78 E CA 0.586 56.869 56.400 -0.196 0.000 0.866 78 E CB -0.048 29.549 29.700 -0.172 0.000 0.916 78 E HN 0.718 nan 8.360 nan 0.000 0.500 79 G N 1.351 109.981 108.800 -0.283 0.000 2.660 79 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.321 79 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.321 79 G C 0.529 175.104 174.900 -0.541 0.000 1.246 79 G CA 0.653 45.500 45.100 -0.422 0.000 1.000 79 G HN 0.473 nan 8.290 nan 0.000 0.550 80 H N -0.048 118.801 119.070 -0.369 0.000 2.505 80 H HA 0.405 4.960 4.556 -0.001 0.000 0.286 80 H C 0.510 175.653 175.328 -0.308 0.000 1.072 80 H CA 0.375 56.199 56.048 -0.374 0.000 1.141 80 H CB 0.122 29.509 29.762 -0.625 0.000 1.550 80 H HN 0.247 nan 8.280 nan 0.000 0.547 81 V N 3.182 122.993 119.914 -0.171 0.000 2.427 81 V HA 0.190 4.309 4.120 -0.001 0.000 0.268 81 V C 0.710 176.793 176.094 -0.018 0.000 1.046 81 V CA 0.057 62.325 62.300 -0.055 0.000 0.970 81 V CB 0.863 32.643 31.823 -0.071 0.000 1.001 81 V HN 0.481 nan 8.190 nan 0.000 0.476 82 T N 0.685 115.262 114.554 0.038 0.000 2.894 82 T HA 0.514 4.863 4.350 -0.001 0.000 0.309 82 T C -0.154 174.429 174.700 -0.195 0.000 1.208 82 T CA -0.607 61.421 62.100 -0.120 0.000 1.016 82 T CB 1.928 70.718 68.868 -0.130 0.000 1.192 82 T HN 0.819 nan 8.240 nan 0.000 0.491 83 H N 0.138 118.917 119.070 -0.485 0.000 2.885 83 H HA 0.307 4.862 4.556 -0.001 0.000 0.254 83 H C -0.245 174.184 175.328 -1.498 0.000 1.185 83 H CA -0.589 54.750 56.048 -1.182 0.000 1.029 83 H CB -0.043 29.378 29.762 -0.569 0.000 1.743 83 H HN 0.509 nan 8.280 nan 0.000 0.632 84 N N 1.513 119.617 118.700 -0.994 0.000 2.555 84 N HA 0.019 4.758 4.740 -0.001 0.000 0.244 84 N C 0.018 175.362 175.510 -0.278 0.000 1.114 84 N CA -0.650 52.053 53.050 -0.578 0.000 0.963 84 N CB -0.238 38.028 38.487 -0.369 0.000 1.276 84 N HN 0.388 nan 8.380 nan 0.000 0.510 85 W N 0.914 122.259 121.300 0.075 0.000 2.800 85 W HA 0.114 4.773 4.660 -0.001 0.000 0.249 85 W C 0.756 177.313 176.519 0.063 0.000 1.294 85 W CA -0.554 56.838 57.345 0.078 0.000 1.402 85 W CB 0.462 29.977 29.460 0.093 0.000 1.126 85 W HN 0.335 nan 8.180 nan 0.000 0.652 86 D N 0.590 121.096 120.400 0.175 0.000 2.340 86 D HA -0.111 4.528 4.640 -0.001 0.000 0.220 86 D C 2.018 178.363 176.300 0.076 0.000 1.039 86 D CA 0.798 54.868 54.000 0.117 0.000 0.866 86 D CB -0.266 40.579 40.800 0.074 0.000 0.913 86 D HN 0.470 nan 8.370 nan 0.000 0.523 87 E N -0.165 120.073 120.200 0.063 0.000 2.204 87 E HA -0.081 4.268 4.350 -0.001 0.000 0.194 87 E C 0.266 176.911 176.600 0.074 0.000 0.989 87 E CA 0.706 57.136 56.400 0.050 0.000 0.824 87 E CB 0.282 30.001 29.700 0.033 0.000 0.756 87 E HN -0.053 nan 8.360 nan 0.000 0.477 88 V N 2.249 122.226 119.914 0.105 0.000 2.680 88 V HA 0.168 4.287 4.120 -0.001 0.000 0.309 88 V C -0.719 175.432 176.094 0.094 0.000 1.052 88 V CA -1.065 61.296 62.300 0.101 0.000 0.908 88 V CB 1.872 33.770 31.823 0.125 0.000 1.001 88 V HN 0.066 nan 8.190 nan 0.000 0.431 89 D N 3.814 124.257 120.400 0.072 0.000 2.382 89 D HA 0.330 4.970 4.640 -0.001 0.000 0.245 89 D C -2.188 174.151 176.300 0.065 0.000 1.120 89 D CA -0.914 53.124 54.000 0.062 0.000 0.890 89 D CB 0.655 41.482 40.800 0.045 0.000 1.201 89 D HN 0.344 nan 8.370 nan 0.000 0.433 90 P HA 0.111 nan 4.420 nan 0.000 0.265 90 P C -0.581 176.747 177.300 0.046 0.000 1.187 90 P CA 0.311 63.447 63.100 0.059 0.000 0.766 90 P CB 0.517 32.250 31.700 0.054 0.000 0.820 91 D N 2.151 122.577 120.400 0.044 0.000 2.738 91 D HA 0.126 4.765 4.640 -0.001 0.000 0.218 91 D C -2.071 174.247 176.300 0.030 0.000 1.345 91 D CA -1.359 52.659 54.000 0.030 0.000 0.943 91 D CB 1.422 42.235 40.800 0.021 0.000 1.514 91 D HN 0.121 nan 8.370 nan 0.000 0.585 92 P HA 0.074 nan 4.420 nan 0.000 0.241 92 P C 0.040 177.358 177.300 0.029 0.000 1.191 92 P CA -0.130 62.990 63.100 0.033 0.000 0.771 92 P CB 0.415 32.134 31.700 0.032 0.000 0.929 93 N N 1.643 120.349 118.700 0.011 0.000 2.492 93 N HA -0.006 4.733 4.740 -0.001 0.000 0.260 93 N C 0.402 175.900 175.510 -0.020 0.000 1.215 93 N CA 0.167 53.216 53.050 -0.002 0.000 0.923 93 N CB 0.463 38.937 38.487 -0.022 0.000 1.092 93 N HN 0.245 nan 8.380 nan 0.000 0.448 94 Q N 1.294 121.086 119.800 -0.013 0.000 2.315 94 Q HA 0.012 4.352 4.340 -0.001 0.000 0.289 94 Q C -1.011 174.881 176.000 -0.181 0.000 1.044 94 Q CA 0.008 55.769 55.803 -0.070 0.000 0.920 94 Q CB 0.454 29.189 28.738 -0.007 0.000 1.214 94 Q HN 0.287 nan 8.270 nan 0.000 0.392 95 L N 4.123 125.169 121.223 -0.296 0.000 2.334 95 L HA 0.555 4.894 4.340 -0.001 0.000 0.273 95 L C -0.259 176.171 176.870 -0.734 0.000 1.013 95 L CA -0.067 54.445 54.840 -0.548 0.000 0.816 95 L CB 1.823 43.484 42.059 -0.663 0.000 1.278 95 L HN 0.720 nan 8.230 nan 0.000 0.431 96 R N 2.265 122.264 120.500 -0.836 0.000 2.744 96 R HA 0.536 4.876 4.340 -0.001 0.000 0.279 96 R C -1.592 174.226 176.300 -0.803 0.000 0.977 96 R CA -0.716 55.002 56.100 -0.636 0.000 0.906 96 R CB 2.623 32.746 30.300 -0.295 0.000 1.197 96 R HN 0.498 nan 8.270 nan 0.000 0.463 97 W N 2.980 124.101 121.300 -0.297 0.000 2.739 97 W HA 0.290 4.949 4.660 -0.001 0.000 0.331 97 W C 0.011 176.273 176.519 -0.427 0.000 1.049 97 W CA -0.785 56.307 57.345 -0.421 0.000 1.234 97 W CB 1.837 30.927 29.460 -0.616 0.000 1.404 97 W HN 0.525 nan 8.180 nan 0.000 0.477 98 K N 1.953 122.239 120.400 -0.190 0.000 2.180 98 K HA 0.357 4.676 4.320 -0.001 0.000 0.251 98 K C -2.332 174.085 176.600 -0.304 0.000 1.014 98 K CA -1.398 54.791 56.287 -0.162 0.000 0.913 98 K CB -0.167 32.260 32.500 -0.122 0.000 1.008 98 K HN -0.029 nan 8.250 nan 0.000 0.490 99 P HA -0.088 nan 4.420 nan 0.000 0.256 99 P C -0.882 176.324 177.300 -0.156 0.000 1.173 99 P CA 0.311 63.338 63.100 -0.122 0.000 0.768 99 P CB -0.111 31.586 31.700 -0.005 0.000 0.758 100 F N 1.333 121.264 119.950 -0.031 0.000 2.607 100 F HA -0.020 4.506 4.527 -0.001 0.000 0.374 100 F C 1.656 177.429 175.800 -0.045 0.000 1.104 100 F CA 0.296 58.269 58.000 -0.046 0.000 1.296 100 F CB 0.075 39.033 39.000 -0.070 0.000 1.085 100 F HN 0.349 nan 8.300 nan 0.000 0.584 101 E N 3.867 124.142 120.200 0.126 0.000 2.366 101 E HA 0.208 4.557 4.350 -0.001 0.000 0.266 101 E C -0.763 175.872 176.600 0.058 0.000 1.015 101 E CA -0.329 56.110 56.400 0.065 0.000 0.906 101 E CB 0.465 30.194 29.700 0.048 0.000 0.979 101 E HN 0.449 nan 8.360 nan 0.000 0.443 102 I N 7.287 127.881 120.570 0.041 0.000 2.331 102 I HA 0.255 4.424 4.170 -0.001 0.000 0.292 102 I C -1.826 174.313 176.117 0.038 0.000 0.998 102 I CA -2.359 58.960 61.300 0.033 0.000 1.267 102 I CB 1.171 39.190 38.000 0.030 0.000 1.386 102 I HN 0.464 nan 8.210 nan 0.000 0.476 103 P HA 0.047 nan 4.420 nan 0.000 0.268 103 P C -0.919 176.403 177.300 0.038 0.000 1.204 103 P CA -0.216 62.910 63.100 0.044 0.000 0.768 103 P CB 0.518 32.249 31.700 0.051 0.000 0.842 104 K N 2.187 122.607 120.400 0.034 0.000 2.322 104 K HA 0.238 4.558 4.320 -0.001 0.000 0.283 104 K C 1.421 178.038 176.600 0.027 0.000 1.042 104 K CA -0.222 56.083 56.287 0.030 0.000 0.958 104 K CB 1.130 33.646 32.500 0.026 0.000 0.984 104 K HN 0.440 nan 8.250 nan 0.000 0.473 105 A N 3.008 125.843 122.820 0.026 0.000 1.978 105 A HA -0.231 4.088 4.320 -0.001 0.000 0.220 105 A C 2.362 179.957 177.584 0.018 0.000 1.170 105 A CA 2.437 54.487 52.037 0.022 0.000 0.636 105 A CB -0.757 18.256 19.000 0.021 0.000 0.810 105 A HN 0.890 nan 8.150 nan 0.000 0.448 106 S N -1.762 113.949 115.700 0.019 0.000 2.474 106 S HA 0.106 4.575 4.470 -0.001 0.000 0.235 106 S C 2.030 176.639 174.600 0.016 0.000 0.997 106 S CA 1.974 60.184 58.200 0.016 0.000 0.949 106 S CB -0.431 62.779 63.200 0.017 0.000 0.766 106 S HN 0.889 nan 8.310 nan 0.000 0.517 107 Q N -0.095 119.716 119.800 0.018 0.000 2.287 107 Q HA 0.451 4.790 4.340 -0.001 0.000 0.201 107 Q C 1.001 177.012 176.000 0.018 0.000 0.946 107 Q CA 1.065 56.880 55.803 0.019 0.000 0.868 107 Q CB 0.026 28.778 28.738 0.023 0.000 0.967 107 Q HN 0.616 nan 8.270 nan 0.000 0.516 108 K N 0.715 121.126 120.400 0.019 0.000 2.571 108 K HA 0.305 4.624 4.320 -0.001 0.000 0.252 108 K C -1.472 175.137 176.600 0.013 0.000 0.956 108 K CA -0.676 55.620 56.287 0.016 0.000 0.822 108 K CB 1.416 33.928 32.500 0.021 0.000 1.286 108 K HN 0.065 nan 8.250 nan 0.000 0.439 109 K N 2.706 123.109 120.400 0.006 0.000 2.379 109 K HA 0.241 4.560 4.320 -0.001 0.000 0.284 109 K C -0.551 176.047 176.600 -0.003 0.000 1.044 109 K CA -0.354 55.934 56.287 0.001 0.000 0.974 109 K CB 1.233 33.729 32.500 -0.005 0.000 0.962 109 K HN 0.298 nan 8.250 nan 0.000 0.474 110 V N 3.800 123.715 119.914 0.001 0.000 2.525 110 V HA 0.075 4.195 4.120 -0.001 0.000 0.299 110 V C -0.128 175.964 176.094 -0.004 0.000 1.034 110 V CA -1.208 61.089 62.300 -0.006 0.000 0.863 110 V CB 1.781 33.610 31.823 0.010 0.000 0.999 110 V HN 0.787 nan 8.190 nan 0.000 0.423 111 D N 2.737 123.125 120.400 -0.021 0.000 2.466 111 D HA 0.180 4.820 4.640 -0.001 0.000 0.262 111 D C 1.120 177.430 176.300 0.017 0.000 1.177 111 D CA -0.778 53.224 54.000 0.003 0.000 1.035 111 D CB 0.753 41.545 40.800 -0.014 0.000 1.105 111 D HN 0.303 nan 8.370 nan 0.000 0.551 112 F N 0.143 120.021 119.950 -0.121 0.000 2.126 112 F HA -0.207 4.320 4.527 -0.001 0.000 0.299 112 F C 1.859 177.506 175.800 -0.256 0.000 1.096 112 F CA 1.571 59.472 58.000 -0.165 0.000 1.255 112 F CB -0.025 38.844 39.000 -0.219 0.000 0.997 112 F HN 0.119 nan 8.300 nan 0.000 0.479 113 V N -0.664 119.178 119.914 -0.121 0.000 2.323 113 V HA -0.254 3.866 4.120 -0.001 0.000 0.244 113 V C 2.405 178.282 176.094 -0.362 0.000 1.041 113 V CA 2.038 64.114 62.300 -0.374 0.000 1.025 113 V CB -0.835 30.775 31.823 -0.355 0.000 0.656 113 V HN 0.330 nan 8.190 nan 0.000 0.451 114 S N 0.603 116.162 115.700 -0.235 0.000 2.419 114 S HA -0.107 4.363 4.470 -0.001 0.000 0.235 114 S C 1.715 176.161 174.600 -0.257 0.000 1.019 114 S CA 1.274 59.344 58.200 -0.216 0.000 0.982 114 S CB -0.334 62.788 63.200 -0.130 0.000 0.789 114 S HN 0.700 nan 8.310 nan 0.000 0.490 115 G N 0.393 109.044 108.800 -0.247 0.000 3.448 115 G HA2 0.344 4.303 3.960 -0.001 0.000 0.261 115 G HA3 0.344 4.303 3.960 -0.001 0.000 0.261 115 G C -0.113 174.608 174.900 -0.297 0.000 1.173 115 G CA -0.304 44.691 45.100 -0.175 0.000 0.835 115 G HN 0.212 nan 8.290 nan 0.000 0.534 116 L N 2.329 123.232 121.223 -0.533 0.000 2.313 116 L HA 0.354 4.693 4.340 -0.001 0.000 0.282 116 L C -0.384 176.084 176.870 -0.670 0.000 1.092 116 L CA -0.556 53.950 54.840 -0.557 0.000 0.831 116 L CB 0.149 41.834 42.059 -0.624 0.000 1.159 116 L HN 0.244 nan 8.230 nan 0.000 0.442 117 H N 2.709 121.458 119.070 -0.536 0.000 2.658 117 H HA 0.278 4.833 4.556 -0.001 0.000 0.337 117 H C -0.460 174.583 175.328 -0.474 0.000 1.009 117 H CA -0.729 54.833 56.048 -0.811 0.000 1.231 117 H CB 1.305 29.911 29.762 -1.927 0.000 1.508 117 H HN 0.416 nan 8.280 nan 0.000 0.517 118 T N 3.853 118.371 114.554 -0.061 0.000 2.814 118 T HA 0.009 4.358 4.350 -0.001 0.000 0.297 118 T C 1.386 176.185 174.700 0.166 0.000 0.956 118 T CA -0.323 61.859 62.100 0.136 0.000 1.123 118 T CB 1.052 70.085 68.868 0.276 0.000 0.902 118 T HN 0.354 nan 8.240 nan 0.000 0.528 119 L N 3.901 125.163 121.223 0.066 0.000 2.221 119 L HA 0.313 4.652 4.340 -0.001 0.000 0.202 119 L C 0.768 177.692 176.870 0.091 0.000 1.074 119 L CA 1.029 55.926 54.840 0.095 0.000 0.795 119 L CB 0.221 42.114 42.059 -0.277 0.000 0.960 119 L HN 0.960 nan 8.230 nan 0.000 0.458 120 C N -3.379 115.914 119.300 -0.012 0.000 3.259 120 C HA 0.872 5.331 4.460 -0.001 0.000 0.344 120 C C -0.074 174.690 174.990 -0.377 0.000 1.401 120 C CA -0.267 58.718 59.018 -0.055 0.000 1.219 120 C CB 0.914 28.624 27.740 -0.050 0.000 1.521 120 C HN 0.646 nan 8.230 nan 0.000 0.455 121 G N -0.479 107.812 108.800 -0.848 0.000 2.340 121 G HA2 1.001 4.960 3.960 -0.001 0.000 0.299 121 G HA3 1.001 4.960 3.960 -0.001 0.000 0.299 121 G C -1.267 172.620 174.900 -1.688 0.000 1.291 121 G CA 0.123 44.341 45.100 -1.470 0.000 0.841 121 G HN 2.716 nan 8.290 nan 0.000 0.500 122 A N -1.782 120.177 122.820 -1.434 0.000 2.599 122 A HA 1.161 5.480 4.320 -0.001 0.000 0.294 122 A C 0.247 177.724 177.584 -0.179 0.000 1.055 122 A CA 0.890 52.456 52.037 -0.785 0.000 0.683 122 A CB 1.085 19.867 19.000 -0.364 0.000 1.278 122 A HN 2.960 nan 8.150 nan 0.000 0.412 123 G N 0.194 109.074 108.800 0.133 0.000 2.661 123 G HA2 0.398 4.357 3.960 -0.001 0.000 0.685 123 G HA3 0.398 4.357 3.960 -0.001 0.000 0.685 123 G C -1.039 174.136 174.900 0.459 0.000 1.298 123 G CA 0.066 45.326 45.100 0.266 0.000 0.855 123 G HN 1.596 nan 8.290 nan 0.000 0.560 124 D N -0.287 120.283 120.400 0.283 0.000 2.412 124 D HA 0.453 5.093 4.640 -0.001 0.000 0.224 124 D C 1.598 177.930 176.300 0.053 0.000 1.093 124 D CA -0.357 53.746 54.000 0.171 0.000 0.850 124 D CB 0.800 41.651 40.800 0.085 0.000 1.046 124 D HN 0.522 nan 8.370 nan 0.000 0.507 125 I N 3.383 123.899 120.570 -0.089 0.000 2.454 125 I HA -0.211 3.958 4.170 -0.001 0.000 0.254 125 I C 1.547 177.402 176.117 -0.436 0.000 1.156 125 I CA 1.049 62.024 61.300 -0.543 0.000 1.433 125 I CB 0.262 37.738 38.000 -0.875 0.000 1.082 125 I HN 0.321 nan 8.210 nan 0.000 0.432 126 K N -0.115 120.107 120.400 -0.298 0.000 2.365 126 K HA 0.003 4.323 4.320 -0.001 0.000 0.199 126 K C 1.488 177.988 176.600 -0.166 0.000 1.045 126 K CA 0.924 57.065 56.287 -0.243 0.000 0.962 126 K CB 0.095 32.492 32.500 -0.172 0.000 0.759 126 K HN 0.171 nan 8.250 nan 0.000 0.469 127 S N 0.933 116.565 115.700 -0.113 0.000 2.572 127 S HA 0.060 4.529 4.470 -0.001 0.000 0.228 127 S C -0.109 174.451 174.600 -0.067 0.000 0.963 127 S CA -0.241 57.917 58.200 -0.071 0.000 0.939 127 S CB -0.003 63.182 63.200 -0.024 0.000 0.804 127 S HN 0.317 nan 8.310 nan 0.000 0.480 128 N N 2.151 120.781 118.700 -0.117 0.000 2.754 128 N HA -0.189 4.551 4.740 -0.001 0.000 0.248 128 N C -0.925 174.611 175.510 0.043 0.000 1.093 128 N CA 0.499 53.499 53.050 -0.083 0.000 0.699 128 N CB -1.497 36.938 38.487 -0.087 0.000 1.016 128 N HN 0.569 nan 8.380 nan 0.000 0.552 129 N N -0.289 118.490 118.700 0.132 0.000 2.500 129 N HA 0.685 5.424 4.740 -0.001 0.000 0.291 129 N C -0.057 175.622 175.510 0.282 0.000 1.092 129 N CA 0.592 53.736 53.050 0.156 0.000 0.890 129 N CB 1.331 39.866 38.487 0.080 0.000 1.466 129 N HN 0.459 nan 8.380 nan 0.000 0.507 130 G N 1.173 110.077 108.800 0.173 0.000 2.302 130 G HA2 0.282 4.242 3.960 -0.001 0.000 0.276 130 G HA3 0.282 4.242 3.960 -0.001 0.000 0.276 130 G C -1.922 172.739 174.900 -0.398 0.000 1.316 130 G CA -0.343 44.779 45.100 0.037 0.000 0.988 130 G HN 1.071 nan 8.290 nan 0.000 0.479 131 L N -3.491 117.400 121.223 -0.553 0.000 2.671 131 L HA 0.989 5.328 4.340 -0.001 0.000 0.259 131 L C -0.526 176.037 176.870 -0.511 0.000 1.021 131 L CA -0.636 53.813 54.840 -0.652 0.000 0.871 131 L CB 1.515 43.369 42.059 -0.341 0.000 1.472 131 L HN 2.345 nan 8.230 nan 0.000 0.410 132 A N 1.648 124.242 122.820 -0.376 0.000 2.515 132 A HA 0.876 5.196 4.320 -0.001 0.000 0.298 132 A C -1.295 176.072 177.584 -0.362 0.000 1.059 132 A CA -0.552 51.319 52.037 -0.276 0.000 0.698 132 A CB 1.762 20.799 19.000 0.061 0.000 1.289 132 A HN 0.697 nan 8.150 nan 0.000 0.404 133 I N 2.826 123.148 120.570 -0.412 0.000 2.378 133 I HA 0.401 4.571 4.170 -0.001 0.000 0.291 133 I C -0.532 175.330 176.117 -0.425 0.000 0.992 133 I CA -0.449 60.643 61.300 -0.348 0.000 1.154 133 I CB 1.487 39.286 38.000 -0.335 0.000 1.315 133 I HN 0.649 nan 8.210 nan 0.000 0.448 134 H N 6.149 125.194 119.070 -0.042 0.000 2.731 134 H HA 0.562 5.118 4.556 -0.001 0.000 0.368 134 H C -0.793 174.438 175.328 -0.161 0.000 1.168 134 H CA -0.814 55.174 56.048 -0.100 0.000 1.181 134 H CB 2.801 32.513 29.762 -0.085 0.000 1.743 134 H HN 0.234 nan 8.280 nan 0.000 0.547 135 I N 2.895 123.353 120.570 -0.187 0.000 2.433 135 I HA 0.166 4.335 4.170 -0.001 0.000 0.292 135 I C -0.188 175.754 176.117 -0.293 0.000 1.001 135 I CA -0.818 60.248 61.300 -0.390 0.000 1.119 135 I CB 0.906 38.443 38.000 -0.771 0.000 1.289 135 I HN 0.408 nan 8.210 nan 0.000 0.438 136 F N 5.824 125.576 119.950 -0.330 0.000 2.420 136 F HA 0.806 5.333 4.527 -0.001 0.000 0.342 136 F C -0.877 174.788 175.800 -0.224 0.000 1.113 136 F CA -1.050 56.714 58.000 -0.392 0.000 1.059 136 F CB 0.965 39.551 39.000 -0.690 0.000 1.128 136 F HN 0.165 nan 8.300 nan 0.000 0.475 137 L N 5.765 126.967 121.223 -0.035 0.000 2.471 137 L HA 0.584 4.923 4.340 -0.001 0.000 0.263 137 L C -0.755 176.146 176.870 0.052 0.000 0.985 137 L CA -0.450 54.377 54.840 -0.021 0.000 0.868 137 L CB 1.351 43.371 42.059 -0.065 0.000 1.203 137 L HN 1.102 nan 8.230 nan 0.000 0.429 138 C N 0.483 119.839 119.300 0.094 0.000 3.285 138 C HA 0.753 5.213 4.460 -0.001 0.000 0.320 138 C C 0.271 175.311 174.990 0.084 0.000 1.411 138 C CA -0.419 58.652 59.018 0.087 0.000 1.429 138 C CB 1.914 29.721 27.740 0.111 0.000 1.812 138 C HN 0.875 nan 8.230 nan 0.000 0.454 139 N N -1.504 117.231 118.700 0.058 0.000 1.986 139 N HA 0.232 4.971 4.740 -0.001 0.000 0.227 139 N C -0.534 174.989 175.510 0.021 0.000 1.387 139 N CA 0.037 53.114 53.050 0.045 0.000 0.810 139 N CB 0.509 39.019 38.487 0.039 0.000 1.140 139 N HN 0.808 nan 8.380 nan 0.000 0.504 140 T N -0.087 114.472 114.554 0.009 0.000 2.912 140 T HA 0.533 4.883 4.350 -0.001 0.000 0.299 140 T C -0.311 174.370 174.700 -0.033 0.000 1.052 140 T CA -0.500 61.589 62.100 -0.018 0.000 0.996 140 T CB 2.003 70.862 68.868 -0.014 0.000 1.070 140 T HN 0.048 nan 8.240 nan 0.000 0.465 144 N N 2.333 120.902 118.700 -0.217 0.000 2.708 144 N HA -0.233 4.506 4.740 -0.001 0.000 0.249 144 N C -0.993 173.888 175.510 -1.048 0.000 1.097 144 N CA 1.920 54.664 53.050 -0.511 0.000 0.710 144 N CB -1.075 37.259 38.487 -0.254 0.000 1.032 144 N HN 0.731 nan 8.380 nan 0.000 0.551 145 R N -1.815 118.215 120.500 -0.783 0.000 2.680 145 R HA 0.747 5.086 4.340 -0.001 0.000 0.269 145 R C -0.361 175.854 176.300 -0.141 0.000 1.026 145 R CA -0.670 55.047 56.100 -0.637 0.000 0.889 145 R CB 1.119 31.240 30.300 -0.297 0.000 1.241 145 R HN 0.185 nan 8.270 nan 0.000 0.463 146 C N -0.526 118.837 119.300 0.103 0.000 3.028 146 C HA 0.871 5.330 4.460 -0.001 0.000 0.338 146 C C -0.930 174.162 174.990 0.170 0.000 1.366 146 C CA -0.935 58.212 59.018 0.217 0.000 1.610 146 C CB 1.481 29.421 27.740 0.333 0.000 2.063 146 C HN 0.793 nan 8.230 nan 0.000 0.463 147 F N 1.537 121.364 119.950 -0.206 0.000 2.576 147 F HA 0.816 5.343 4.527 -0.001 0.000 0.313 147 F C -0.808 174.966 175.800 -0.043 0.000 1.078 147 F CA -1.025 56.839 58.000 -0.226 0.000 0.921 147 F CB 1.839 40.544 39.000 -0.492 0.000 1.232 147 F HN 0.899 nan 8.300 nan 0.000 0.459 148 Y N 2.441 122.385 120.300 -0.594 0.000 2.562 148 Y HA 0.556 5.106 4.550 -0.001 0.000 0.345 148 Y C -1.735 173.815 175.900 -0.583 0.000 1.045 148 Y CA -1.350 56.541 58.100 -0.348 0.000 1.028 148 Y CB 1.251 39.654 38.460 -0.096 0.000 1.297 148 Y HN 0.572 nan 8.280 nan 0.000 0.463 149 N N 1.128 119.704 118.700 -0.206 0.000 2.444 149 N HA 0.265 5.004 4.740 -0.001 0.000 0.262 149 N C -0.489 174.941 175.510 -0.132 0.000 0.974 149 N CA -0.319 52.554 53.050 -0.296 0.000 0.933 149 N CB 1.771 40.045 38.487 -0.355 0.000 1.137 149 N HN 0.753 nan 8.380 nan 0.000 0.498 150 S N 1.772 117.363 115.700 -0.183 0.000 2.562 150 S HA 0.017 4.486 4.470 -0.001 0.000 0.221 150 S C 0.529 175.085 174.600 -0.074 0.000 0.975 150 S CA 0.254 58.438 58.200 -0.026 0.000 0.918 150 S CB 0.266 63.506 63.200 0.068 0.000 0.772 150 S HN 0.589 nan 8.310 nan 0.000 0.531 151 D N 0.484 120.805 120.400 -0.132 0.000 2.324 151 D HA 0.303 4.942 4.640 -0.001 0.000 0.212 151 D C 1.140 177.401 176.300 -0.065 0.000 0.984 151 D CA 0.598 54.502 54.000 -0.159 0.000 0.885 151 D CB 0.592 41.261 40.800 -0.218 0.000 0.996 151 D HN 0.448 nan 8.370 nan 0.000 0.505 152 G N -0.304 108.450 108.800 -0.076 0.000 2.348 152 G HA2 0.266 4.226 3.960 -0.001 0.000 0.296 152 G HA3 0.266 4.226 3.960 -0.001 0.000 0.296 152 G C -1.930 172.856 174.900 -0.191 0.000 1.258 152 G CA -0.648 44.408 45.100 -0.074 0.000 0.868 152 G HN -0.171 nan 8.290 nan 0.000 0.488 153 D N -0.347 119.952 120.400 -0.168 0.000 2.228 153 D HA 0.683 5.322 4.640 -0.001 0.000 0.247 153 D C -0.994 175.281 176.300 -0.041 0.000 0.995 153 D CA 0.026 53.967 54.000 -0.100 0.000 0.903 153 D CB 1.688 42.510 40.800 0.036 0.000 1.205 153 D HN 0.210 nan 8.370 nan 0.000 0.459 154 F N 1.004 121.053 119.950 0.165 0.000 2.467 154 F HA 0.361 4.887 4.527 -0.001 0.000 0.336 154 F C 0.046 175.873 175.800 0.045 0.000 1.123 154 F CA -1.060 57.020 58.000 0.133 0.000 0.964 154 F CB 1.539 40.591 39.000 0.086 0.000 1.136 154 F HN -0.041 nan 8.300 nan 0.000 0.447 155 L N 5.980 127.313 121.223 0.183 0.000 2.262 155 L HA 0.560 4.899 4.340 -0.001 0.000 0.288 155 L C -0.911 175.891 176.870 -0.114 0.000 1.035 155 L CA -0.418 54.307 54.840 -0.192 0.000 0.820 155 L CB 0.547 42.227 42.059 -0.631 0.000 1.204 155 L HN 0.586 nan 8.230 nan 0.000 0.424 156 I N 5.423 125.932 120.570 -0.101 0.000 2.359 156 I HA 0.318 4.487 4.170 -0.001 0.000 0.294 156 I C -0.570 175.564 176.117 0.028 0.000 0.987 156 I CA -0.715 60.601 61.300 0.028 0.000 1.225 156 I CB 1.901 39.876 38.000 -0.041 0.000 1.366 156 I HN 0.246 nan 8.210 nan 0.000 0.466 157 V N 7.600 127.625 119.914 0.186 0.000 2.340 157 V HA 0.280 4.400 4.120 -0.001 0.000 0.277 157 V C -2.367 173.901 176.094 0.291 0.000 1.017 157 V CA -1.756 60.612 62.300 0.113 0.000 0.820 157 V CB 1.038 32.813 31.823 -0.080 0.000 1.028 157 V HN 0.549 nan 8.190 nan 0.000 0.436 158 P HA 0.107 nan 4.420 nan 0.000 0.268 158 P C 0.197 177.624 177.300 0.212 0.000 1.205 158 P CA 0.372 63.653 63.100 0.303 0.000 0.771 158 P CB 1.112 32.949 31.700 0.227 0.000 0.858 159 Q N 2.857 122.741 119.800 0.140 0.000 2.631 159 Q HA 0.116 4.455 4.340 -0.001 0.000 0.220 159 Q C -0.083 175.981 176.000 0.106 0.000 0.819 159 Q CA 0.769 56.663 55.803 0.152 0.000 0.914 159 Q CB 0.518 29.332 28.738 0.127 0.000 1.248 159 Q HN 0.325 nan 8.270 nan 0.000 0.629 160 K N 0.194 120.632 120.400 0.064 0.000 2.394 160 K HA 0.510 4.829 4.320 -0.001 0.000 0.260 160 K C -1.028 175.640 176.600 0.113 0.000 0.967 160 K CA 0.375 56.708 56.287 0.076 0.000 0.855 160 K CB 1.118 33.649 32.500 0.052 0.000 1.101 160 K HN 0.417 nan 8.250 nan 0.000 0.433 161 G N 2.741 111.617 108.800 0.127 0.000 2.784 161 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.686 161 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.686 161 G C -1.263 173.757 174.900 0.199 0.000 1.156 161 G CA -1.063 44.140 45.100 0.171 0.000 0.757 161 G HN 0.636 nan 8.290 nan 0.000 0.642 162 N N -0.381 118.449 118.700 0.217 0.000 2.503 162 N HA 0.576 5.315 4.740 -0.001 0.000 0.267 162 N C 0.400 176.097 175.510 0.312 0.000 1.214 162 N CA -0.128 53.048 53.050 0.209 0.000 0.959 162 N CB 0.889 39.425 38.487 0.081 0.000 1.142 162 N HN 0.572 nan 8.380 nan 0.000 0.455 163 L N 1.558 122.898 121.223 0.195 0.000 2.305 163 L HA 0.415 4.754 4.340 -0.001 0.000 0.284 163 L C -0.532 176.394 176.870 0.093 0.000 1.013 163 L CA -1.022 53.885 54.840 0.111 0.000 0.819 163 L CB 1.379 43.424 42.059 -0.025 0.000 1.227 163 L HN 0.214 nan 8.230 nan 0.000 0.417 164 L N 5.722 127.002 121.223 0.094 0.000 2.259 164 L HA 0.514 4.853 4.340 -0.001 0.000 0.288 164 L C -0.484 176.239 176.870 -0.244 0.000 1.051 164 L CA 0.150 54.960 54.840 -0.051 0.000 0.824 164 L CB 0.550 42.638 42.059 0.049 0.000 1.206 164 L HN 0.385 nan 8.230 nan 0.000 0.429 165 I N 5.660 126.058 120.570 -0.286 0.000 2.354 165 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 165 I C -0.887 174.997 176.117 -0.388 0.000 0.989 165 I CA -0.687 60.469 61.300 -0.239 0.000 1.188 165 I CB 0.871 38.768 38.000 -0.171 0.000 1.342 165 I HN 0.468 nan 8.210 nan 0.000 0.457 166 Y N 4.341 124.493 120.300 -0.247 0.000 2.327 166 Y HA 0.415 4.964 4.550 -0.001 0.000 0.336 166 Y C 0.935 176.544 175.900 -0.485 0.000 1.035 166 Y CA -0.461 57.324 58.100 -0.524 0.000 1.165 166 Y CB 1.509 39.449 38.460 -0.867 0.000 1.181 166 Y HN 0.561 nan 8.280 nan 0.000 0.494 167 T N -1.942 112.513 114.554 -0.165 0.000 2.888 167 T HA 0.348 4.697 4.350 -0.001 0.000 0.288 167 T C 0.590 175.493 174.700 0.340 0.000 1.063 167 T CA -0.910 61.295 62.100 0.176 0.000 1.010 167 T CB 1.492 70.504 68.868 0.241 0.000 1.214 167 T HN 0.631 nan 8.240 nan 0.000 0.533 168 E N -0.310 120.177 120.200 0.477 0.000 2.268 168 E HA 0.018 4.367 4.350 -0.001 0.000 0.195 168 E C 0.731 177.323 176.600 -0.014 0.000 0.995 168 E CA 1.072 57.621 56.400 0.249 0.000 0.836 168 E CB -0.347 29.306 29.700 -0.079 0.000 0.763 168 E HN 0.637 nan 8.360 nan 0.000 0.491 169 F N -0.082 119.866 119.950 -0.003 0.000 2.789 169 F HA 0.262 4.788 4.527 -0.001 0.000 0.300 169 F C 1.214 177.179 175.800 0.276 0.000 1.132 169 F CA 0.518 58.412 58.000 -0.178 0.000 1.404 169 F CB 0.735 39.357 39.000 -0.630 0.000 1.114 169 F HN -0.009 nan 8.300 nan 0.000 0.584 170 G N -0.075 108.970 108.800 0.407 0.000 2.347 170 G HA2 0.035 3.994 3.960 -0.001 0.000 0.341 170 G HA3 0.035 3.994 3.960 -0.001 0.000 0.341 170 G C -1.071 173.889 174.900 0.099 0.000 1.287 170 G CA -1.260 44.050 45.100 0.351 0.000 0.984 170 G HN 0.025 nan 8.290 nan 0.000 0.526 174 V N 4.891 124.802 119.914 -0.006 0.000 2.376 174 V HA 0.562 4.682 4.120 -0.001 0.000 0.287 174 V C -0.146 175.959 176.094 0.019 0.000 1.015 174 V CA -0.468 61.822 62.300 -0.017 0.000 0.834 174 V CB 1.402 33.203 31.823 -0.037 0.000 1.001 174 V HN 0.779 nan 8.190 nan 0.000 0.428 175 Q N 4.840 124.643 119.800 0.005 0.000 2.205 175 Q HA 0.441 4.781 4.340 -0.001 0.000 0.249 175 Q C -2.578 173.445 176.000 0.039 0.000 0.948 175 Q CA -2.152 53.665 55.803 0.023 0.000 0.895 175 Q CB 1.499 30.233 28.738 -0.007 0.000 1.249 175 Q HN 0.409 nan 8.270 nan 0.000 0.458 176 P HA -0.239 nan 4.420 nan 0.000 0.261 176 P C 0.002 177.328 177.300 0.043 0.000 1.173 176 P CA 1.035 64.181 63.100 0.076 0.000 0.760 176 P CB 0.242 31.992 31.700 0.084 0.000 0.783 177 N N -0.364 118.365 118.700 0.048 0.000 2.980 177 N HA -0.149 4.590 4.740 -0.001 0.000 0.213 177 N C -0.572 174.931 175.510 -0.012 0.000 0.892 177 N CA 0.556 53.618 53.050 0.020 0.000 1.025 177 N CB -0.422 38.063 38.487 -0.004 0.000 1.030 177 N HN 0.556 nan 8.380 nan 0.000 0.585 178 E N 0.892 121.086 120.200 -0.010 0.000 2.235 178 E HA 0.672 5.021 4.350 -0.001 0.000 0.265 178 E C -0.015 176.587 176.600 0.003 0.000 0.940 178 E CA -0.627 55.753 56.400 -0.033 0.000 0.819 178 E CB 2.000 31.661 29.700 -0.065 0.000 1.206 178 E HN 0.362 nan 8.360 nan 0.000 0.409 179 I N -1.999 118.580 120.570 0.016 0.000 3.002 179 I HA 0.753 4.923 4.170 -0.001 0.000 0.310 179 I C -0.579 175.516 176.117 -0.037 0.000 1.087 179 I CA -0.939 60.346 61.300 -0.026 0.000 1.017 179 I CB 1.793 39.743 38.000 -0.082 0.000 1.226 179 I HN 0.717 nan 8.210 nan 0.000 0.443 180 C N 2.036 121.265 119.300 -0.117 0.000 3.090 180 C HA 0.889 5.348 4.460 -0.001 0.000 0.305 180 C C -0.720 174.082 174.990 -0.313 0.000 1.292 180 C CA -0.663 58.242 59.018 -0.188 0.000 1.482 180 C CB 1.101 28.731 27.740 -0.183 0.000 1.897 180 C HN 0.729 nan 8.230 nan 0.000 0.469 181 V N 2.268 121.863 119.914 -0.532 0.000 2.487 181 V HA 0.551 4.670 4.120 -0.001 0.000 0.298 181 V C -0.337 175.464 176.094 -0.488 0.000 1.028 181 V CA -0.252 61.715 62.300 -0.554 0.000 0.860 181 V CB 1.563 32.867 31.823 -0.866 0.000 0.991 181 V HN 0.819 nan 8.190 nan 0.000 0.427 182 I N 4.660 125.053 120.570 -0.296 0.000 2.389 182 I HA 0.434 4.603 4.170 -0.001 0.000 0.288 182 I C 0.054 176.084 176.117 -0.146 0.000 0.999 182 I CA -0.409 60.718 61.300 -0.288 0.000 1.129 182 I CB 1.703 39.423 38.000 -0.467 0.000 1.288 182 I HN 0.595 nan 8.210 nan 0.000 0.444 183 Q N 4.577 124.253 119.800 -0.205 0.000 2.212 183 Q HA 0.434 4.773 4.340 -0.001 0.000 0.238 183 Q C 0.005 176.003 176.000 -0.003 0.000 0.955 183 Q CA -1.006 54.738 55.803 -0.098 0.000 0.906 183 Q CB 1.402 29.987 28.738 -0.254 0.000 1.215 183 Q HN 0.447 nan 8.270 nan 0.000 0.478 184 R N 0.353 120.942 120.500 0.147 0.000 2.500 184 R HA 0.085 4.424 4.340 -0.001 0.000 0.281 184 R C 0.236 176.655 176.300 0.199 0.000 0.953 184 R CA 1.453 57.640 56.100 0.145 0.000 1.108 184 R CB -0.445 29.961 30.300 0.176 0.000 0.901 184 R HN 0.853 nan 8.270 nan 0.000 0.410 188 F N -1.597 118.622 119.950 0.448 0.000 2.668 188 F HA 0.883 5.409 4.527 -0.001 0.000 0.309 188 F C -0.863 175.204 175.800 0.445 0.000 1.117 188 F CA -0.963 57.300 58.000 0.440 0.000 0.951 188 F CB 2.428 41.552 39.000 0.207 0.000 1.323 188 F HN 0.343 nan 8.300 nan 0.000 0.451 189 S N 1.875 117.848 115.700 0.454 0.000 2.541 189 S HA 0.815 5.285 4.470 -0.001 0.000 0.280 189 S C -1.449 173.279 174.600 0.214 0.000 1.112 189 S CA -0.635 57.728 58.200 0.272 0.000 0.925 189 S CB 1.279 64.728 63.200 0.415 0.000 1.067 189 S HN 0.675 nan 8.310 nan 0.000 0.479 190 I N 3.176 123.773 120.570 0.045 0.000 2.436 190 I HA 0.396 4.566 4.170 -0.001 0.000 0.289 190 I C -0.990 175.105 176.117 -0.036 0.000 1.010 190 I CA -0.816 60.446 61.300 -0.064 0.000 1.098 190 I CB 2.026 39.809 38.000 -0.361 0.000 1.266 190 I HN 0.496 nan 8.210 nan 0.000 0.434 191 D N 5.212 125.587 120.400 -0.042 0.000 2.225 191 D HA 0.539 5.179 4.640 -0.001 0.000 0.249 191 D C -0.296 175.765 176.300 -0.398 0.000 1.052 191 D CA -0.019 53.866 54.000 -0.192 0.000 0.909 191 D CB 2.198 42.888 40.800 -0.185 0.000 1.186 191 D HN 0.310 nan 8.370 nan 0.000 0.431 192 V N -1.191 118.416 119.914 -0.512 0.000 3.158 192 V HA 0.631 4.750 4.120 -0.001 0.000 0.311 192 V C -0.456 175.206 176.094 -0.720 0.000 1.181 192 V CA -0.671 61.348 62.300 -0.467 0.000 1.054 192 V CB 1.792 33.572 31.823 -0.072 0.000 1.085 192 V HN 0.495 nan 8.190 nan 0.000 0.446 193 F N 0.063 120.044 119.950 0.052 0.000 2.871 193 F HA 0.462 4.988 4.527 -0.001 0.000 0.344 193 F C 0.734 176.559 175.800 0.041 0.000 1.078 193 F CA 0.330 58.354 58.000 0.040 0.000 1.149 193 F CB 0.664 39.682 39.000 0.030 0.000 1.087 193 F HN 0.857 nan 8.300 nan 0.000 0.557 194 E N -0.954 119.352 120.200 0.176 0.000 2.415 194 E HA 0.227 4.576 4.350 -0.001 0.000 0.271 194 E C -1.149 175.510 176.600 0.098 0.000 1.094 194 E CA -1.073 55.402 56.400 0.126 0.000 0.881 194 E CB 0.674 30.452 29.700 0.131 0.000 1.581 194 E HN -0.010 nan 8.360 nan 0.000 0.460 195 E N 0.797 121.045 120.200 0.080 0.000 2.498 195 E HA 0.126 4.476 4.350 -0.001 0.000 0.252 195 E C -0.883 175.768 176.600 0.085 0.000 1.025 195 E CA 0.681 57.124 56.400 0.071 0.000 0.938 195 E CB 0.640 30.373 29.700 0.054 0.000 0.947 195 E HN 0.233 nan 8.360 nan 0.000 0.478 196 T N 4.084 118.699 114.554 0.102 0.000 2.829 196 T HA 0.481 4.830 4.350 -0.001 0.000 0.280 196 T C -0.339 174.405 174.700 0.073 0.000 0.999 196 T CA -0.700 61.485 62.100 0.142 0.000 0.983 196 T CB 1.342 70.353 68.868 0.239 0.000 0.968 196 T HN 0.355 nan 8.240 nan 0.000 0.446 197 R N 1.263 121.737 120.500 -0.043 0.000 2.651 197 R HA 0.732 5.071 4.340 -0.001 0.000 0.278 197 R C -0.793 175.104 176.300 -0.672 0.000 1.010 197 R CA -0.495 55.401 56.100 -0.339 0.000 0.896 197 R CB 1.639 31.820 30.300 -0.199 0.000 1.211 197 R HN 0.888 nan 8.270 nan 0.000 0.456 198 G N 1.714 109.621 108.800 -1.487 0.000 2.554 198 G HA2 0.385 4.345 3.960 -0.001 0.000 0.306 198 G HA3 0.385 4.345 3.960 -0.001 0.000 0.306 198 G C -2.127 172.190 174.900 -0.971 0.000 1.320 198 G CA -0.597 43.814 45.100 -1.148 0.000 0.800 198 G HN 0.355 nan 8.290 nan 0.000 0.481 199 Y N -0.994 119.268 120.300 -0.064 0.000 2.549 199 Y HA 0.798 5.347 4.550 -0.001 0.000 0.339 199 Y C 0.349 176.448 175.900 0.331 0.000 1.053 199 Y CA -0.930 57.270 58.100 0.167 0.000 1.105 199 Y CB 2.272 40.976 38.460 0.407 0.000 1.258 199 Y HN 0.340 nan 8.280 nan 0.000 0.478 200 I N 3.058 123.900 120.570 0.454 0.000 2.569 200 I HA 0.269 4.438 4.170 -0.001 0.000 0.290 200 I C -1.565 174.627 176.117 0.124 0.000 1.088 200 I CA -0.896 60.583 61.300 0.299 0.000 1.047 200 I CB 2.184 40.327 38.000 0.238 0.000 1.237 200 I HN 0.338 nan 8.210 nan 0.000 0.421 201 L N 6.490 127.595 121.223 -0.196 0.000 2.265 201 L HA 0.481 4.820 4.340 -0.001 0.000 0.289 201 L C -0.267 176.641 176.870 0.063 0.000 1.033 201 L CA 0.192 54.777 54.840 -0.424 0.000 0.814 201 L CB 1.182 42.510 42.059 -1.217 0.000 1.203 201 L HN 0.608 nan 8.230 nan 0.000 0.423 202 E N 4.427 124.712 120.200 0.143 0.000 2.175 202 E HA 0.587 4.936 4.350 -0.001 0.000 0.278 202 E C -1.372 175.167 176.600 -0.102 0.000 0.969 202 E CA -0.852 55.677 56.400 0.215 0.000 0.796 202 E CB 1.520 31.499 29.700 0.465 0.000 1.104 202 E HN 0.579 nan 8.360 nan 0.000 0.395 203 V N 1.997 121.815 119.914 -0.159 0.000 2.495 203 V HA 0.472 4.591 4.120 -0.001 0.000 0.298 203 V C -0.945 175.021 176.094 -0.213 0.000 1.031 203 V CA -0.889 61.222 62.300 -0.316 0.000 0.871 203 V CB 0.741 32.328 31.823 -0.393 0.000 0.988 203 V HN 0.590 nan 8.190 nan 0.000 0.432 204 Y N 2.993 123.227 120.300 -0.111 0.000 2.336 204 Y HA 0.581 5.130 4.550 -0.001 0.000 0.335 204 Y C 1.540 177.342 175.900 -0.163 0.000 1.046 204 Y CA 0.107 58.136 58.100 -0.118 0.000 1.198 204 Y CB 1.612 40.032 38.460 -0.067 0.000 1.182 204 Y HN 1.171 nan 8.280 nan 0.000 0.502 205 G N 1.539 110.317 108.800 -0.037 0.000 2.153 205 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.252 205 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.252 205 G C -0.628 174.131 174.900 -0.235 0.000 0.994 205 G CA 0.273 45.298 45.100 -0.125 0.000 0.698 205 G HN 0.701 nan 8.290 nan 0.000 0.521 206 V N 0.039 119.750 119.914 -0.339 0.000 3.178 206 V HA 0.747 4.866 4.120 -0.001 0.000 0.302 206 V C -0.913 174.842 176.094 -0.565 0.000 1.262 206 V CA -1.137 60.911 62.300 -0.419 0.000 1.030 206 V CB 2.111 33.781 31.823 -0.254 0.000 1.074 206 V HN 0.353 nan 8.190 nan 0.000 0.438 207 H N 2.673 121.652 119.070 -0.152 0.000 2.616 207 H HA 0.528 5.083 4.556 -0.001 0.000 0.353 207 H C -0.842 174.385 175.328 -0.169 0.000 1.170 207 H CA -0.419 55.546 56.048 -0.138 0.000 1.212 207 H CB 1.409 31.195 29.762 0.042 0.000 1.653 207 H HN 0.546 nan 8.280 nan 0.000 0.537 208 F N 0.805 120.925 119.950 0.282 0.000 2.418 208 F HA 0.211 4.737 4.527 -0.001 0.000 0.341 208 F C 0.987 176.971 175.800 0.306 0.000 1.120 208 F CA 0.209 58.359 58.000 0.249 0.000 1.232 208 F CB 0.776 39.937 39.000 0.269 0.000 1.175 208 F HN 0.399 nan 8.300 nan 0.000 0.569 209 E N 1.263 121.695 120.200 0.387 0.000 2.433 209 E HA 0.510 4.859 4.350 -0.001 0.000 0.273 209 E C -1.269 175.298 176.600 -0.055 0.000 0.950 209 E CA -1.081 55.454 56.400 0.224 0.000 0.796 209 E CB 2.161 31.951 29.700 0.150 0.000 1.330 209 E HN 0.361 nan 8.360 nan 0.000 0.455 210 L N 2.478 123.500 121.223 -0.336 0.000 2.395 210 L HA 0.363 4.703 4.340 -0.001 0.000 0.269 210 L C -1.926 174.873 176.870 -0.117 0.000 1.133 210 L CA -1.804 52.827 54.840 -0.349 0.000 0.812 210 L CB 0.229 41.962 42.059 -0.544 0.000 1.125 210 L HN 0.299 nan 8.230 nan 0.000 0.452 211 P HA 0.126 nan 4.420 nan 0.000 0.275 211 P C -0.588 176.699 177.300 -0.022 0.000 1.227 211 P CA -0.274 62.822 63.100 -0.006 0.000 0.781 211 P CB 0.316 32.031 31.700 0.025 0.000 0.906 212 D N 1.805 122.202 120.400 -0.006 0.000 2.449 212 D HA 0.041 4.681 4.640 -0.001 0.000 0.236 212 D C 1.358 177.652 176.300 -0.011 0.000 1.149 212 D CA 0.008 54.003 54.000 -0.008 0.000 0.878 212 D CB 0.070 40.872 40.800 0.003 0.000 1.198 212 D HN 0.462 nan 8.370 nan 0.000 0.446 213 L N 1.406 122.619 121.223 -0.017 0.000 2.529 213 L HA 0.387 4.726 4.340 -0.001 0.000 0.223 213 L C 2.261 179.121 176.870 -0.017 0.000 1.113 213 L CA 0.700 55.527 54.840 -0.022 0.000 0.861 213 L CB -0.781 41.259 42.059 -0.031 0.000 1.012 213 L HN 1.032 nan 8.230 nan 0.000 0.461 214 G N 1.320 110.114 108.800 -0.010 0.000 2.566 214 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.280 214 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.280 214 G C -1.562 173.330 174.900 -0.013 0.000 1.225 214 G CA 0.171 45.266 45.100 -0.009 0.000 0.966 214 G HN 0.203 nan 8.290 nan 0.000 0.560 215 P HA 0.067 nan 4.420 nan 0.000 0.221 215 P C 1.974 179.260 177.300 -0.023 0.000 1.145 215 P CA 1.223 64.312 63.100 -0.018 0.000 0.795 215 P CB -0.074 31.614 31.700 -0.020 0.000 0.775 216 I N -1.984 118.569 120.570 -0.029 0.000 2.454 216 I HA -0.160 4.009 4.170 -0.001 0.000 0.254 216 I C 1.791 177.890 176.117 -0.030 0.000 1.156 216 I CA 1.345 62.623 61.300 -0.036 0.000 1.433 216 I CB -0.945 37.027 38.000 -0.046 0.000 1.082 216 I HN 0.130 nan 8.210 nan 0.000 0.432 217 G N 0.576 109.361 108.800 -0.024 0.000 2.848 217 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.246 217 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.246 217 G C 0.630 175.520 174.900 -0.017 0.000 1.374 217 G CA 0.191 45.281 45.100 -0.017 0.000 0.982 217 G HN 0.433 nan 8.290 nan 0.000 0.563 218 A N 0.164 122.976 122.820 -0.015 0.000 2.431 218 A HA 0.591 4.910 4.320 -0.001 0.000 0.239 218 A C 0.642 178.219 177.584 -0.012 0.000 1.230 218 A CA 1.085 53.117 52.037 -0.010 0.000 0.928 218 A CB 0.048 19.047 19.000 -0.003 0.000 1.006 218 A HN 0.709 nan 8.150 nan 0.000 0.520 219 N N -0.937 117.751 118.700 -0.021 0.000 2.396 219 N HA 0.537 5.277 4.740 -0.001 0.000 0.275 219 N C -0.306 175.173 175.510 -0.051 0.000 1.218 219 N CA 0.386 53.421 53.050 -0.026 0.000 0.812 219 N CB 2.170 40.647 38.487 -0.017 0.000 1.592 219 N HN 0.596 nan 8.380 nan 0.000 0.480 220 G N -0.105 108.652 108.800 -0.072 0.000 2.371 220 G HA2 0.100 4.059 3.960 -0.001 0.000 0.663 220 G HA3 0.100 4.059 3.960 -0.001 0.000 0.663 220 G C -0.105 174.663 174.900 -0.219 0.000 1.311 220 G CA -0.448 44.573 45.100 -0.132 0.000 0.985 220 G HN 0.647 nan 8.290 nan 0.000 0.566 221 L N -1.450 119.526 121.223 -0.412 0.000 5.840 221 L HA -0.220 4.119 4.340 -0.001 0.000 0.053 221 L C 1.742 178.218 176.870 -0.658 0.000 2.327 221 L CA 1.516 55.851 54.840 -0.841 0.000 1.715 221 L CB -1.571 40.272 42.059 -0.361 0.000 2.706 221 L HN 2.424 nan 8.230 nan 0.000 0.957 222 A N 1.789 124.478 122.820 -0.218 0.000 2.415 222 A HA 0.394 4.713 4.320 -0.001 0.000 0.309 222 A C 0.013 177.669 177.584 0.121 0.000 1.356 222 A CA -0.318 51.757 52.037 0.064 0.000 0.998 222 A CB -0.336 18.702 19.000 0.064 0.000 1.145 222 A HN 0.428 nan 8.150 nan 0.000 0.545 223 N N 3.776 122.558 118.700 0.137 0.000 2.492 223 N HA 0.112 4.851 4.740 -0.001 0.000 0.262 223 N C -1.743 173.936 175.510 0.281 0.000 1.202 223 N CA -1.248 51.884 53.050 0.137 0.000 0.926 223 N CB 1.061 39.602 38.487 0.090 0.000 1.078 223 N HN 0.304 nan 8.380 nan 0.000 0.454 224 P HA -0.130 nan 4.420 nan 0.000 0.216 224 P C 1.238 178.753 177.300 0.359 0.000 1.150 224 P CA 1.160 64.423 63.100 0.272 0.000 0.837 224 P CB 0.298 32.073 31.700 0.126 0.000 0.786 225 R N 0.071 120.713 120.500 0.237 0.000 2.193 225 R HA -0.117 4.222 4.340 -0.001 0.000 0.229 225 R C 0.986 177.411 176.300 0.208 0.000 1.110 225 R CA 1.340 57.556 56.100 0.194 0.000 0.988 225 R CB -0.484 29.891 30.300 0.125 0.000 0.871 225 R HN 0.075 nan 8.270 nan 0.000 0.458 226 D N -0.507 120.037 120.400 0.241 0.000 2.355 226 D HA -0.036 4.604 4.640 -0.001 0.000 0.218 226 D C -0.451 175.910 176.300 0.103 0.000 1.004 226 D CA 0.496 54.574 54.000 0.129 0.000 0.880 226 D CB 0.050 40.919 40.800 0.114 0.000 0.911 226 D HN 0.080 nan 8.370 nan 0.000 0.528 227 F N 1.082 121.195 119.950 0.271 0.000 2.445 227 F HA 0.272 4.798 4.527 -0.001 0.000 0.359 227 F C 0.694 176.592 175.800 0.163 0.000 1.101 227 F CA -0.374 57.786 58.000 0.267 0.000 1.177 227 F CB 0.707 39.841 39.000 0.223 0.000 1.110 227 F HN -0.345 nan 8.300 nan 0.000 0.522 228 L N 5.363 126.726 121.223 0.233 0.000 2.329 228 L HA 0.596 4.936 4.340 -0.001 0.000 0.279 228 L C -0.471 176.511 176.870 0.186 0.000 1.014 228 L CA -0.688 54.217 54.840 0.109 0.000 0.814 228 L CB 1.856 43.778 42.059 -0.230 0.000 1.257 228 L HN 0.497 nan 8.230 nan 0.000 0.424 229 I N 4.072 124.813 120.570 0.285 0.000 2.474 229 I HA 0.393 4.562 4.170 -0.001 0.000 0.294 229 I C -2.147 174.245 176.117 0.459 0.000 1.005 229 I CA -2.148 59.345 61.300 0.321 0.000 1.113 229 I CB 2.510 40.691 38.000 0.303 0.000 1.289 229 I HN 0.345 nan 8.210 nan 0.000 0.436 230 P HA 0.109 nan 4.420 nan 0.000 0.269 230 P C -0.662 176.924 177.300 0.477 0.000 1.209 230 P CA 0.069 63.410 63.100 0.403 0.000 0.776 230 P CB 0.506 32.385 31.700 0.298 0.000 0.876 231 I N -1.095 119.660 120.570 0.310 0.000 2.499 231 I HA 0.595 4.764 4.170 -0.001 0.000 0.296 231 I C 0.304 176.678 176.117 0.429 0.000 0.992 231 I CA -1.398 60.093 61.300 0.318 0.000 1.297 231 I CB 1.192 39.275 38.000 0.138 0.000 1.410 231 I HN 0.248 nan 8.210 nan 0.000 0.507 232 A N 5.024 128.101 122.820 0.427 0.000 2.565 232 A HA 0.179 4.498 4.320 -0.001 0.000 0.237 232 A C -0.909 176.946 177.584 0.452 0.000 1.053 232 A CA 0.407 52.744 52.037 0.500 0.000 0.755 232 A CB -0.315 18.821 19.000 0.227 0.000 0.980 232 A HN 0.894 nan 8.150 nan 0.000 0.506 233 W N 3.661 125.124 121.300 0.272 0.000 3.425 233 W HA 0.554 5.213 4.660 -0.001 0.000 0.318 233 W C -1.549 175.122 176.519 0.253 0.000 1.201 233 W CA -0.779 56.679 57.345 0.187 0.000 1.212 233 W CB 1.007 30.534 29.460 0.111 0.000 1.355 233 W HN 0.825 nan 8.180 nan 0.000 0.515 234 Y N 2.465 122.301 120.300 -0.773 0.000 2.602 234 Y HA 0.808 5.357 4.550 -0.001 0.000 0.342 234 Y C -0.940 174.202 175.900 -1.263 0.000 1.029 234 Y CA -1.400 56.255 58.100 -0.742 0.000 1.080 234 Y CB 1.733 40.000 38.460 -0.322 0.000 1.284 234 Y HN 0.541 nan 8.280 nan 0.000 0.485 235 E N 0.833 120.598 120.200 -0.726 0.000 2.272 235 E HA 0.296 4.646 4.350 -0.001 0.000 0.269 235 E C -1.859 174.719 176.600 -0.036 0.000 0.877 235 E CA -0.991 55.121 56.400 -0.480 0.000 0.755 235 E CB 2.378 31.895 29.700 -0.305 0.000 1.192 235 E HN 0.588 nan 8.360 nan 0.000 0.422 236 D N 2.602 123.024 120.400 0.036 0.000 2.493 236 D HA 0.178 4.818 4.640 -0.001 0.000 0.235 236 D C -1.067 175.245 176.300 0.019 0.000 1.117 236 D CA -0.487 53.557 54.000 0.073 0.000 0.930 236 D CB 0.336 41.216 40.800 0.134 0.000 1.010 236 D HN 0.478 nan 8.370 nan 0.000 0.514 237 R N 3.183 123.682 120.500 -0.001 0.000 2.468 237 R HA 0.253 4.592 4.340 -0.001 0.000 0.302 237 R C -0.683 175.620 176.300 0.007 0.000 1.041 237 R CA -0.718 55.388 56.100 0.010 0.000 0.899 237 R CB 0.931 31.247 30.300 0.027 0.000 1.167 237 R HN 0.297 nan 8.270 nan 0.000 0.483 238 Q N 2.747 122.554 119.800 0.013 0.000 2.340 238 Q HA 0.297 4.636 4.340 -0.001 0.000 0.249 238 Q C -1.157 174.863 176.000 0.034 0.000 0.957 238 Q CA -0.370 55.441 55.803 0.014 0.000 0.882 238 Q CB 1.390 30.134 28.738 0.010 0.000 1.235 238 Q HN 0.439 nan 8.270 nan 0.000 0.439 239 V N 6.336 126.276 119.914 0.044 0.000 2.357 239 V HA 0.317 4.436 4.120 -0.001 0.000 0.281 239 V C -2.272 173.846 176.094 0.041 0.000 1.015 239 V CA -1.812 60.527 62.300 0.065 0.000 0.827 239 V CB 1.181 33.084 31.823 0.135 0.000 1.018 239 V HN 0.853 nan 8.190 nan 0.000 0.432 240 P HA 0.202 nan 4.420 nan 0.000 0.261 240 P C 1.115 178.421 177.300 0.010 0.000 1.183 240 P CA 1.518 64.627 63.100 0.015 0.000 0.761 240 P CB 0.589 32.295 31.700 0.012 0.000 0.785 241 G N 2.163 110.966 108.800 0.005 0.000 2.225 241 G HA2 0.030 3.989 3.960 -0.001 0.000 0.254 241 G HA3 0.030 3.989 3.960 -0.001 0.000 0.254 241 G C 0.448 175.348 174.900 0.000 0.000 0.988 241 G CA 0.144 45.243 45.100 -0.001 0.000 0.625 241 G HN 1.113 nan 8.290 nan 0.000 0.527 242 G N -1.546 107.264 108.800 0.016 0.000 2.911 242 G HA2 0.270 4.229 3.960 -0.001 0.000 0.686 242 G HA3 0.270 4.229 3.960 -0.001 0.000 0.686 242 G C -0.555 174.376 174.900 0.053 0.000 1.136 242 G CA 0.117 45.236 45.100 0.032 0.000 0.764 242 G HN 1.713 nan 8.290 nan 0.000 0.626 243 Y N 1.665 121.940 120.300 -0.042 0.000 2.304 243 Y HA 0.622 5.172 4.550 -0.001 0.000 0.328 243 Y C 0.896 176.766 175.900 -0.050 0.000 1.123 243 Y CA 0.266 58.338 58.100 -0.047 0.000 1.218 243 Y CB 1.432 39.852 38.460 -0.067 0.000 1.207 243 Y HN 0.635 nan 8.280 nan 0.000 0.495 244 T N 6.129 120.563 114.554 -0.201 0.000 2.767 244 T HA 0.387 4.736 4.350 -0.001 0.000 0.284 244 T C -0.875 173.857 174.700 0.054 0.000 0.973 244 T CA -0.584 61.484 62.100 -0.053 0.000 0.996 244 T CB 0.797 69.607 68.868 -0.097 0.000 0.927 244 T HN 0.400 nan 8.240 nan 0.000 0.456 245 V N 5.512 125.506 119.914 0.134 0.000 2.370 245 V HA 0.368 4.488 4.120 -0.001 0.000 0.279 245 V C -0.102 176.145 176.094 0.255 0.000 1.029 245 V CA -0.871 61.553 62.300 0.207 0.000 0.870 245 V CB 0.946 32.863 31.823 0.156 0.000 0.984 245 V HN 0.717 nan 8.190 nan 0.000 0.451 246 I N 4.623 125.338 120.570 0.242 0.000 2.359 246 I HA 0.421 4.590 4.170 -0.001 0.000 0.294 246 I C -0.021 176.111 176.117 0.026 0.000 0.987 246 I CA -0.297 61.143 61.300 0.233 0.000 1.225 246 I CB 1.496 39.684 38.000 0.313 0.000 1.366 246 I HN 0.610 nan 8.210 nan 0.000 0.466 247 N N 5.694 124.335 118.700 -0.098 0.000 2.399 247 N HA 0.196 4.935 4.740 -0.001 0.000 0.280 247 N C -0.849 174.471 175.510 -0.317 0.000 1.008 247 N CA -0.568 52.102 53.050 -0.632 0.000 0.894 247 N CB 1.730 39.699 38.487 -0.863 0.000 1.273 247 N HN 0.497 nan 8.380 nan 0.000 0.486 248 K N 3.839 123.976 120.400 -0.439 0.000 2.262 248 K HA 0.174 4.493 4.320 -0.001 0.000 0.282 248 K C -1.564 174.986 176.600 -0.083 0.000 1.066 248 K CA -0.453 55.774 56.287 -0.100 0.000 0.901 248 K CB 0.327 32.854 32.500 0.046 0.000 1.089 248 K HN 0.580 nan 8.250 nan 0.000 0.476 249 Y N 4.036 124.297 120.300 -0.065 0.000 2.329 249 Y HA 0.112 4.661 4.550 -0.001 0.000 0.328 249 Y C -0.644 175.231 175.900 -0.041 0.000 0.992 249 Y CA -0.240 57.792 58.100 -0.112 0.000 1.151 249 Y CB 1.225 39.550 38.460 -0.225 0.000 1.150 249 Y HN 0.866 nan 8.280 nan 0.000 0.450 250 Q N 4.556 123.951 119.800 -0.675 0.000 2.457 250 Q HA -0.273 4.066 4.340 -0.001 0.000 0.283 250 Q C 1.130 176.895 176.000 -0.392 0.000 1.234 250 Q CA 1.259 56.719 55.803 -0.572 0.000 0.877 250 Q CB -1.589 26.806 28.738 -0.571 0.000 1.250 250 Q HN 1.432 nan 8.270 nan 0.000 0.481 251 G N -1.264 107.374 108.800 -0.271 0.000 2.205 251 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.261 251 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.261 251 G C 0.145 175.089 174.900 0.073 0.000 0.980 251 G CA 0.691 45.738 45.100 -0.088 0.000 0.632 251 G HN 0.162 nan 8.290 nan 0.000 0.533 252 K N 0.029 120.451 120.400 0.037 0.000 2.123 252 K HA 0.731 5.050 4.320 -0.001 0.000 0.248 252 K C 0.380 176.861 176.600 -0.200 0.000 0.969 252 K CA -0.638 55.599 56.287 -0.084 0.000 0.882 252 K CB 1.546 33.971 32.500 -0.126 0.000 1.080 252 K HN 0.241 nan 8.250 nan 0.000 0.441 253 L N 2.223 123.185 121.223 -0.436 0.000 2.325 253 L HA 0.535 4.874 4.340 -0.001 0.000 0.278 253 L C -0.624 175.829 176.870 -0.696 0.000 1.023 253 L CA -0.711 53.931 54.840 -0.330 0.000 0.811 253 L CB 0.557 42.533 42.059 -0.139 0.000 1.249 253 L HN 0.404 nan 8.230 nan 0.000 0.431 254 F N 0.840 120.779 119.950 -0.018 0.000 2.599 254 F HA 0.747 5.274 4.527 -0.001 0.000 0.311 254 F C -0.052 175.862 175.800 0.190 0.000 1.076 254 F CA -0.737 57.289 58.000 0.043 0.000 0.937 254 F CB 2.091 41.037 39.000 -0.091 0.000 1.282 254 F HN 0.387 nan 8.300 nan 0.000 0.460 255 A N 1.305 124.393 122.820 0.446 0.000 2.374 255 A HA 0.932 5.251 4.320 -0.001 0.000 0.305 255 A C -1.440 176.273 177.584 0.215 0.000 1.053 255 A CA -0.576 51.646 52.037 0.309 0.000 0.726 255 A CB 1.166 20.247 19.000 0.135 0.000 1.229 255 A HN 1.092 nan 8.150 nan 0.000 0.431 256 A N 2.436 125.256 122.820 -0.000 0.000 2.386 256 A HA 0.739 5.058 4.320 -0.001 0.000 0.311 256 A C -0.431 177.078 177.584 -0.124 0.000 1.068 256 A CA -0.660 51.203 52.037 -0.290 0.000 0.743 256 A CB 1.074 19.469 19.000 -1.008 0.000 1.258 256 A HN 0.723 nan 8.150 nan 0.000 0.429 257 K N 1.367 121.723 120.400 -0.073 0.000 2.130 257 K HA 0.498 4.818 4.320 -0.001 0.000 0.268 257 K C -0.307 176.289 176.600 -0.006 0.000 0.983 257 K CA -0.405 55.871 56.287 -0.018 0.000 0.893 257 K CB 1.458 33.950 32.500 -0.013 0.000 1.066 257 K HN 0.890 nan 8.250 nan 0.000 0.450 258 Q N 0.189 120.006 119.800 0.028 0.000 2.544 258 Q HA 0.216 4.556 4.340 -0.001 0.000 0.291 258 Q C -0.368 175.641 176.000 0.015 0.000 1.068 258 Q CA -0.745 55.062 55.803 0.008 0.000 0.785 258 Q CB 1.305 30.033 28.738 -0.017 0.000 1.481 258 Q HN 0.462 nan 8.270 nan 0.000 0.430 259 D N -0.112 120.278 120.400 -0.016 0.000 2.224 259 D HA -0.020 4.619 4.640 -0.001 0.000 0.205 259 D C 0.455 176.749 176.300 -0.010 0.000 0.965 259 D CA 1.110 55.104 54.000 -0.010 0.000 0.852 259 D CB 0.541 41.326 40.800 -0.025 0.000 0.947 259 D HN 0.416 nan 8.370 nan 0.000 0.494 260 V N -2.933 116.946 119.914 -0.058 0.000 3.074 260 V HA 0.534 4.653 4.120 -0.001 0.000 0.314 260 V C 0.103 176.039 176.094 -0.263 0.000 1.117 260 V CA -1.065 61.176 62.300 -0.099 0.000 1.014 260 V CB 1.259 33.022 31.823 -0.101 0.000 1.057 260 V HN -0.058 nan 8.190 nan 0.000 0.438 261 S N 2.370 117.880 115.700 -0.317 0.000 2.560 261 S HA 0.271 4.740 4.470 -0.001 0.000 0.284 261 S C -0.958 173.248 174.600 -0.657 0.000 1.327 261 S CA -0.112 57.672 58.200 -0.694 0.000 1.055 261 S CB 0.784 63.818 63.200 -0.278 0.000 0.868 261 S HN 0.877 nan 8.310 nan 0.000 0.506 262 P HA 0.044 nan 4.420 nan 0.000 0.241 262 P C -0.043 176.912 177.300 -0.576 0.000 1.191 262 P CA 0.621 63.267 63.100 -0.758 0.000 0.771 262 P CB -0.150 31.013 31.700 -0.896 0.000 0.929 263 F N 2.175 122.058 119.950 -0.112 0.000 2.660 263 F HA 0.186 4.712 4.527 -0.001 0.000 0.342 263 F C 0.989 176.781 175.800 -0.013 0.000 1.195 263 F CA -0.782 57.240 58.000 0.037 0.000 1.300 263 F CB -0.725 38.432 39.000 0.262 0.000 1.616 263 F HN -0.018 nan 8.300 nan 0.000 0.592 264 N N -0.715 118.017 118.700 0.052 0.000 2.416 264 N HA 0.104 4.843 4.740 -0.001 0.000 0.267 264 N C -0.881 174.636 175.510 0.012 0.000 1.294 264 N CA -0.108 52.961 53.050 0.032 0.000 0.891 264 N CB -0.117 38.347 38.487 -0.038 0.000 1.238 264 N HN 0.059 nan 8.380 nan 0.000 0.508 265 V N 1.189 121.148 119.914 0.075 0.000 2.368 265 V HA 0.139 4.258 4.120 -0.001 0.000 0.266 265 V C 1.342 177.512 176.094 0.127 0.000 1.045 265 V CA -0.526 61.820 62.300 0.077 0.000 0.899 265 V CB 1.159 33.016 31.823 0.057 0.000 1.006 265 V HN 0.080 nan 8.190 nan 0.000 0.470 266 V N 3.901 123.816 119.914 0.002 0.000 2.649 266 V HA 0.230 4.349 4.120 -0.001 0.000 0.248 266 V C 0.972 177.112 176.094 0.077 0.000 1.054 266 V CA 1.595 63.842 62.300 -0.087 0.000 1.073 266 V CB -0.086 31.509 31.823 -0.380 0.000 0.699 266 V HN 0.929 nan 8.190 nan 0.000 0.463 267 A N -0.297 122.632 122.820 0.183 0.000 2.606 267 A HA 0.716 5.035 4.320 -0.001 0.000 0.293 267 A C -1.787 176.061 177.584 0.441 0.000 1.082 267 A CA -0.579 51.577 52.037 0.199 0.000 0.685 267 A CB 1.495 20.562 19.000 0.112 0.000 1.284 267 A HN 0.422 nan 8.150 nan 0.000 0.408 268 W N 0.814 122.302 121.300 0.313 0.000 3.213 268 W HA 0.713 5.373 4.660 -0.001 0.000 0.318 268 W C -1.525 175.246 176.519 0.420 0.000 1.248 268 W CA -0.470 57.075 57.345 0.334 0.000 1.187 268 W CB 0.549 30.100 29.460 0.153 0.000 1.403 268 W HN 1.284 nan 8.180 nan 0.000 0.556 269 H N 0.104 119.637 119.070 0.771 0.000 3.012 269 H HA 0.860 5.415 4.556 -0.001 0.000 0.367 269 H C -0.214 175.542 175.328 0.715 0.000 1.211 269 H CA -0.176 56.233 56.048 0.602 0.000 1.139 269 H CB 1.819 31.786 29.762 0.342 0.000 1.838 269 H HN 1.139 nan 8.280 nan 0.000 0.550 270 G N 1.027 110.228 108.800 0.668 0.000 2.357 270 G HA2 0.103 4.062 3.960 -0.001 0.000 0.289 270 G HA3 0.103 4.062 3.960 -0.001 0.000 0.289 270 G C -1.075 174.055 174.900 0.383 0.000 1.302 270 G CA -0.328 45.047 45.100 0.458 0.000 0.936 270 G HN 1.132 nan 8.290 nan 0.000 0.513 271 N N -1.417 117.424 118.700 0.235 0.000 2.197 271 N HA 0.216 4.955 4.740 -0.001 0.000 0.228 271 N C -0.410 175.133 175.510 0.055 0.000 1.212 271 N CA -0.239 52.886 53.050 0.125 0.000 0.883 271 N CB 0.618 39.159 38.487 0.090 0.000 1.107 271 N HN 0.500 nan 8.380 nan 0.000 0.519 272 Y N 2.202 122.428 120.300 -0.123 0.000 2.575 272 Y HA 0.539 5.088 4.550 -0.001 0.000 0.326 272 Y C -0.478 175.128 175.900 -0.490 0.000 0.979 272 Y CA -0.899 57.047 58.100 -0.257 0.000 1.286 272 Y CB 0.377 38.722 38.460 -0.192 0.000 1.093 272 Y HN 0.169 nan 8.280 nan 0.000 0.501 273 T N 3.600 117.717 114.554 -0.729 0.000 2.841 273 T HA 0.702 5.051 4.350 -0.001 0.000 0.296 273 T C -3.200 171.060 174.700 -0.733 0.000 1.166 273 T CA -2.544 58.853 62.100 -1.171 0.000 1.007 273 T CB 2.283 70.608 68.868 -0.904 0.000 1.253 273 T HN 0.206 nan 8.240 nan 0.000 0.511 274 P HA 0.452 nan 4.420 nan 0.000 0.272 274 P C -1.307 175.926 177.300 -0.112 0.000 1.230 274 P CA -0.150 62.713 63.100 -0.394 0.000 0.788 274 P CB -0.037 31.474 31.700 -0.315 0.000 0.949 275 Y N -2.074 118.153 120.300 -0.121 0.000 2.689 275 Y HA 0.716 5.266 4.550 -0.001 0.000 0.333 275 Y C -0.848 175.075 175.900 0.038 0.000 1.208 275 Y CA -1.384 56.717 58.100 0.000 0.000 1.055 275 Y CB 1.298 39.807 38.460 0.082 0.000 1.304 275 Y HN 0.451 nan 8.280 nan 0.000 0.455 276 K N 0.423 120.975 120.400 0.253 0.000 2.444 276 K HA 0.776 5.095 4.320 -0.001 0.000 0.252 276 K C -2.391 174.330 176.600 0.202 0.000 0.993 276 K CA -1.054 55.303 56.287 0.117 0.000 0.847 276 K CB 3.184 35.636 32.500 -0.080 0.000 1.340 276 K HN 0.852 nan 8.250 nan 0.000 0.446 277 Y N 0.835 121.090 120.300 -0.074 0.000 2.482 277 Y HA 0.326 4.875 4.550 -0.001 0.000 0.334 277 Y C -1.817 173.983 175.900 -0.167 0.000 1.091 277 Y CA -1.035 56.915 58.100 -0.250 0.000 1.027 277 Y CB 2.100 40.302 38.460 -0.429 0.000 1.306 277 Y HN 0.858 nan 8.280 nan 0.000 0.446 278 N N 5.973 124.203 118.700 -0.783 0.000 2.414 278 N HA 0.206 4.945 4.740 -0.001 0.000 0.256 278 N C 0.434 175.501 175.510 -0.738 0.000 1.029 278 N CA -0.026 52.691 53.050 -0.555 0.000 0.948 278 N CB 1.009 39.267 38.487 -0.381 0.000 1.102 278 N HN 0.980 nan 8.380 nan 0.000 0.496 279 L N 3.447 124.472 121.223 -0.331 0.000 2.353 279 L HA -0.158 4.181 4.340 -0.001 0.000 0.220 279 L C 2.258 179.071 176.870 -0.094 0.000 1.133 279 L CA 0.859 55.619 54.840 -0.134 0.000 0.798 279 L CB -0.278 41.780 42.059 -0.001 0.000 0.922 279 L HN 0.632 nan 8.230 nan 0.000 0.445 280 K N -0.457 119.860 120.400 -0.138 0.000 2.280 280 K HA -0.147 4.172 4.320 -0.001 0.000 0.202 280 K C 1.174 177.742 176.600 -0.053 0.000 1.047 280 K CA 1.323 57.565 56.287 -0.074 0.000 0.942 280 K CB -0.241 32.210 32.500 -0.082 0.000 0.739 280 K HN 0.284 nan 8.250 nan 0.000 0.457 281 N N 0.337 118.954 118.700 -0.138 0.000 2.461 281 N HA 0.010 4.749 4.740 -0.001 0.000 0.188 281 N C 0.094 175.659 175.510 0.092 0.000 1.134 281 N CA 0.093 53.099 53.050 -0.074 0.000 0.878 281 N CB -0.177 38.200 38.487 -0.183 0.000 0.972 281 N HN 0.144 nan 8.380 nan 0.000 0.456 285 I N 4.495 125.109 120.570 0.074 0.000 2.412 285 I HA 0.657 4.826 4.170 -0.001 0.000 0.296 285 I C 0.118 176.211 176.117 -0.039 0.000 0.987 285 I CA 0.097 61.394 61.300 -0.005 0.000 1.180 285 I CB 1.763 39.727 38.000 -0.059 0.000 1.340 285 I HN 0.849 nan 8.210 nan 0.000 0.455 286 N N 2.109 120.784 118.700 -0.042 0.000 3.387 286 N HA 0.171 4.910 4.740 -0.001 0.000 0.294 286 N C -1.055 174.408 175.510 -0.078 0.000 1.519 286 N CA -0.350 52.649 53.050 -0.086 0.000 0.875 286 N CB 1.986 40.466 38.487 -0.011 0.000 1.657 286 N HN 0.518 nan 8.380 nan 0.000 0.527 287 S N -0.013 115.628 115.700 -0.098 0.000 2.549 287 S HA 0.311 4.780 4.470 -0.001 0.000 0.279 287 S C 0.919 175.480 174.600 -0.065 0.000 1.321 287 S CA -0.364 57.769 58.200 -0.111 0.000 1.054 287 S CB 0.620 63.739 63.200 -0.135 0.000 0.899 287 S HN 0.498 nan 8.310 nan 0.000 0.497 288 V N -1.190 118.677 119.914 -0.079 0.000 3.166 288 V HA 0.749 4.869 4.120 -0.001 0.000 0.332 288 V C 0.701 176.774 176.094 -0.035 0.000 1.434 288 V CA 0.228 62.502 62.300 -0.043 0.000 1.121 288 V CB -0.701 31.098 31.823 -0.040 0.000 1.062 288 V HN 1.026 nan 8.190 nan 0.000 0.489 289 A N 0.784 123.570 122.820 -0.056 0.000 1.786 289 A HA 0.831 5.150 4.320 -0.001 0.000 0.208 289 A C 0.228 177.914 177.584 0.171 0.000 1.787 289 A CA 0.911 52.974 52.037 0.044 0.000 1.125 289 A CB 0.661 19.694 19.000 0.055 0.000 1.082 289 A HN 1.117 nan 8.150 nan 0.000 0.534 290 F N -2.721 117.243 119.950 0.023 0.000 2.779 290 F HA 0.698 5.224 4.527 -0.001 0.000 0.316 290 F C -1.142 174.691 175.800 0.054 0.000 1.164 290 F CA -0.697 57.326 58.000 0.039 0.000 0.924 290 F CB 0.213 39.234 39.000 0.036 0.000 1.348 290 F HN 0.149 nan 8.300 nan 0.000 0.467 291 D N -0.297 120.295 120.400 0.320 0.000 10.640 291 D HA -0.128 4.511 4.640 -0.001 0.000 0.360 291 D C -1.596 174.808 176.300 0.174 0.000 3.073 291 D CA 0.706 54.853 54.000 0.246 0.000 2.519 291 D CB -0.414 40.505 40.800 0.199 0.000 1.179 291 D HN 1.027 nan 8.370 nan 0.000 0.978 292 H N -0.131 119.020 119.070 0.135 0.000 2.646 292 H HA 0.665 5.220 4.556 -0.001 0.000 0.328 292 H C -0.686 174.731 175.328 0.149 0.000 0.998 292 H CA -0.036 56.107 56.048 0.158 0.000 1.225 292 H CB 0.723 30.648 29.762 0.272 0.000 1.457 292 H HN 0.487 nan 8.280 nan 0.000 0.505 293 A N 4.673 127.416 122.820 -0.129 0.000 2.371 293 A HA 0.146 4.466 4.320 -0.001 0.000 0.257 293 A C 0.060 177.693 177.584 0.083 0.000 1.089 293 A CA -0.537 51.467 52.037 -0.056 0.000 0.794 293 A CB 0.234 19.117 19.000 -0.195 0.000 1.029 293 A HN 0.778 nan 8.150 nan 0.000 0.488 294 D N 3.125 123.603 120.400 0.130 0.000 2.443 294 D HA 0.126 4.765 4.640 -0.001 0.000 0.239 294 D C -1.430 174.904 176.300 0.056 0.000 1.136 294 D CA -0.810 53.304 54.000 0.190 0.000 0.879 294 D CB 0.580 41.468 40.800 0.147 0.000 1.195 294 D HN 0.315 nan 8.370 nan 0.000 0.443 295 P HA -0.105 nan 4.420 nan 0.000 0.234 295 P C 1.065 178.434 177.300 0.115 0.000 1.167 295 P CA 0.565 63.792 63.100 0.211 0.000 0.763 295 P CB 0.117 32.085 31.700 0.446 0.000 0.835 296 S N -0.249 115.498 115.700 0.078 0.000 2.440 296 S HA -0.143 4.326 4.470 -0.001 0.000 0.238 296 S C 1.904 176.496 174.600 -0.014 0.000 1.010 296 S CA 0.472 58.704 58.200 0.054 0.000 0.972 296 S CB -1.514 61.725 63.200 0.065 0.000 0.774 296 S HN 0.134 nan 8.310 nan 0.000 0.501 297 I N 0.057 120.537 120.570 -0.149 0.000 2.756 297 I HA 0.048 4.217 4.170 -0.001 0.000 0.262 297 I C 0.590 176.621 176.117 -0.144 0.000 1.225 297 I CA 0.875 62.044 61.300 -0.218 0.000 1.472 297 I CB -0.037 37.742 38.000 -0.369 0.000 1.094 297 I HN 0.268 nan 8.210 nan 0.000 0.454 298 F N 0.039 120.016 119.950 0.045 0.000 2.645 298 F HA 0.153 4.679 4.527 -0.001 0.000 0.300 298 F C 0.998 176.691 175.800 -0.179 0.000 1.115 298 F CA -0.520 57.456 58.000 -0.041 0.000 1.355 298 F CB -0.123 38.684 39.000 -0.323 0.000 1.026 298 F HN -0.181 nan 8.300 nan 0.000 0.536 299 T N 0.805 115.436 114.554 0.128 0.000 2.834 299 T HA 0.093 4.442 4.350 -0.001 0.000 0.298 299 T C 1.267 176.035 174.700 0.113 0.000 0.966 299 T CA -0.055 62.074 62.100 0.048 0.000 1.141 299 T CB 2.038 70.957 68.868 0.084 0.000 0.905 299 T HN -0.032 nan 8.240 nan 0.000 0.535 300 V N 3.736 123.632 119.914 -0.030 0.000 2.521 300 V HA 0.292 4.411 4.120 -0.001 0.000 0.239 300 V C 0.597 176.778 176.094 0.145 0.000 1.053 300 V CA 0.870 63.227 62.300 0.096 0.000 1.073 300 V CB -0.141 31.664 31.823 -0.030 0.000 0.746 300 V HN 0.629 nan 8.190 nan 0.000 0.476 301 L N -0.939 120.405 121.223 0.201 0.000 2.393 301 L HA 0.670 5.009 4.340 -0.001 0.000 0.260 301 L C -0.637 176.392 176.870 0.265 0.000 1.002 301 L CA -0.102 54.853 54.840 0.193 0.000 0.818 301 L CB 2.436 44.598 42.059 0.173 0.000 1.369 301 L HN 0.075 nan 8.230 nan 0.000 0.412 302 T N 0.647 115.376 114.554 0.291 0.000 2.900 302 T HA 0.842 5.191 4.350 -0.001 0.000 0.303 302 T C -1.759 173.123 174.700 0.303 0.000 1.142 302 T CA -0.347 61.924 62.100 0.286 0.000 1.007 302 T CB 1.856 70.823 68.868 0.165 0.000 1.156 302 T HN 0.734 nan 8.240 nan 0.000 0.490 303 A N 3.421 126.360 122.820 0.199 0.000 2.374 303 A HA 0.729 5.049 4.320 -0.001 0.000 0.305 303 A C -0.430 177.158 177.584 0.007 0.000 1.053 303 A CA -0.804 51.247 52.037 0.023 0.000 0.726 303 A CB 1.041 19.908 19.000 -0.223 0.000 1.229 303 A HN 0.823 nan 8.150 nan 0.000 0.431 304 K N 1.269 121.664 120.400 -0.007 0.000 2.295 304 K HA 0.356 4.676 4.320 -0.001 0.000 0.270 304 K C 0.836 177.424 176.600 -0.020 0.000 1.011 304 K CA 0.182 56.469 56.287 -0.000 0.000 0.953 304 K CB 0.754 33.255 32.500 0.001 0.000 0.956 304 K HN 0.861 nan 8.250 nan 0.000 0.477 305 S N -0.128 115.571 115.700 -0.003 0.000 2.713 305 S HA 0.120 4.589 4.470 -0.001 0.000 0.277 305 S C 1.199 175.796 174.600 -0.005 0.000 1.168 305 S CA -0.578 57.618 58.200 -0.007 0.000 0.994 305 S CB 1.134 64.338 63.200 0.007 0.000 1.054 305 S HN 0.442 nan 8.310 nan 0.000 0.555 306 V N -2.177 117.735 119.914 -0.003 0.000 3.380 306 V HA 0.256 4.376 4.120 -0.001 0.000 0.268 306 V C 0.980 177.078 176.094 0.007 0.000 1.168 306 V CA 0.632 62.932 62.300 -0.001 0.000 1.156 306 V CB -1.323 30.500 31.823 0.000 0.000 0.785 306 V HN 0.768 nan 8.190 nan 0.000 0.487 307 R N 1.745 122.251 120.500 0.012 0.000 2.265 307 R HA 0.433 4.772 4.340 -0.001 0.000 0.319 307 R C -2.727 173.583 176.300 0.018 0.000 1.006 307 R CA -2.218 53.892 56.100 0.016 0.000 0.880 307 R CB 1.098 31.410 30.300 0.020 0.000 1.077 307 R HN 0.204 nan 8.270 nan 0.000 0.454 308 P HA 0.039 nan 4.420 nan 0.000 0.264 308 P C 0.316 177.631 177.300 0.024 0.000 1.193 308 P CA 0.888 63.999 63.100 0.019 0.000 0.763 308 P CB 0.936 32.647 31.700 0.018 0.000 0.810 309 G N 1.492 110.308 108.800 0.027 0.000 2.225 309 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.254 309 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.254 309 G C -0.008 174.915 174.900 0.038 0.000 0.988 309 G CA -0.034 45.085 45.100 0.032 0.000 0.625 309 G HN 0.541 nan 8.290 nan 0.000 0.527 310 V N 1.722 121.657 119.914 0.036 0.000 2.370 310 V HA 0.751 4.871 4.120 -0.001 0.000 0.279 310 V C 0.809 176.929 176.094 0.042 0.000 1.029 310 V CA -0.347 61.978 62.300 0.042 0.000 0.870 310 V CB 1.240 33.085 31.823 0.037 0.000 0.984 310 V HN 1.052 nan 8.190 nan 0.000 0.451 311 A N 4.153 127.006 122.820 0.055 0.000 2.388 311 A HA 0.469 4.788 4.320 -0.001 0.000 0.257 311 A C 0.952 178.564 177.584 0.047 0.000 1.095 311 A CA -0.211 51.861 52.037 0.058 0.000 0.791 311 A CB 0.249 19.302 19.000 0.089 0.000 1.029 311 A HN 0.825 nan 8.150 nan 0.000 0.489 312 I N 1.304 121.889 120.570 0.024 0.000 2.439 312 I HA 0.220 4.389 4.170 -0.001 0.000 0.251 312 I C 0.969 177.102 176.117 0.028 0.000 1.139 312 I CA 1.642 62.945 61.300 0.005 0.000 1.438 312 I CB -0.212 37.764 38.000 -0.041 0.000 1.085 312 I HN 0.761 nan 8.210 nan 0.000 0.427 313 A N -0.567 122.295 122.820 0.070 0.000 2.594 313 A HA 0.639 4.958 4.320 -0.001 0.000 0.295 313 A C -1.571 176.143 177.584 0.217 0.000 1.071 313 A CA -0.802 51.319 52.037 0.140 0.000 0.685 313 A CB 0.961 20.039 19.000 0.129 0.000 1.285 313 A HN 0.146 nan 8.150 nan 0.000 0.405 314 D N 0.311 120.868 120.400 0.262 0.000 2.671 314 D HA 0.499 5.138 4.640 -0.001 0.000 0.232 314 D C -1.723 174.819 176.300 0.404 0.000 1.114 314 D CA -0.004 54.169 54.000 0.287 0.000 0.858 314 D CB 2.371 43.295 40.800 0.208 0.000 1.544 314 D HN 0.357 nan 8.370 nan 0.000 0.471 315 F N 2.241 122.312 119.950 0.202 0.000 2.375 315 F HA 0.405 4.932 4.527 -0.001 0.000 0.361 315 F C -1.260 174.593 175.800 0.089 0.000 1.117 315 F CA -0.579 57.553 58.000 0.220 0.000 1.037 315 F CB 0.803 39.879 39.000 0.127 0.000 1.192 315 F HN -0.019 nan 8.300 nan 0.000 0.452 316 V N 7.803 127.487 119.914 -0.384 0.000 2.604 316 V HA 0.532 4.652 4.120 -0.001 0.000 0.305 316 V C 0.130 175.688 176.094 -0.893 0.000 1.043 316 V CA -0.790 61.189 62.300 -0.535 0.000 0.888 316 V CB 1.722 33.394 31.823 -0.252 0.000 0.995 316 V HN 0.719 nan 8.190 nan 0.000 0.429 317 I N -0.233 119.715 120.570 -1.037 0.000 3.023 317 I HA 0.700 4.869 4.170 -0.001 0.000 0.312 317 I C -1.321 173.964 176.117 -1.387 0.000 1.056 317 I CA -0.810 59.878 61.300 -1.020 0.000 1.033 317 I CB 2.401 39.922 38.000 -0.798 0.000 1.233 317 I HN 0.420 nan 8.210 nan 0.000 0.462 318 F N 2.743 122.382 119.950 -0.518 0.000 2.564 318 F HA 0.482 5.008 4.527 -0.001 0.000 0.361 318 F C -2.351 173.151 175.800 -0.496 0.000 1.161 318 F CA -1.714 55.870 58.000 -0.693 0.000 1.198 318 F CB 0.783 39.506 39.000 -0.461 0.000 1.424 318 F HN 0.252 nan 8.300 nan 0.000 0.517 319 P HA 0.333 nan 4.420 nan 0.000 0.281 319 P C -2.810 174.419 177.300 -0.119 0.000 1.264 319 P CA -2.213 60.772 63.100 -0.192 0.000 0.824 319 P CB 0.802 32.430 31.700 -0.121 0.000 1.092 320 P HA 0.086 nan 4.420 nan 0.000 0.264 320 P C 0.016 177.272 177.300 -0.074 0.000 1.193 320 P CA 0.693 63.736 63.100 -0.095 0.000 0.763 320 P CB 0.219 31.861 31.700 -0.096 0.000 0.810 321 R N 1.288 121.726 120.500 -0.104 0.000 2.741 321 R HA 0.431 4.770 4.340 -0.001 0.000 0.274 321 R C -1.454 174.771 176.300 -0.125 0.000 1.029 321 R CA -1.067 55.007 56.100 -0.042 0.000 0.880 321 R CB 0.522 30.878 30.300 0.093 0.000 1.264 321 R HN 0.224 nan 8.270 nan 0.000 0.465 322 W N 0.279 121.597 121.300 0.029 0.000 2.261 322 W HA 0.541 5.201 4.660 -0.001 0.000 0.323 322 W C 0.610 177.141 176.519 0.020 0.000 1.243 322 W CA 0.007 57.362 57.345 0.017 0.000 1.210 322 W CB 1.770 31.238 29.460 0.012 0.000 1.149 322 W HN 0.733 nan 8.180 nan 0.000 0.562 323 G N 1.051 110.019 108.800 0.280 0.000 2.417 323 G HA2 0.470 4.429 3.960 -0.001 0.000 0.320 323 G HA3 0.470 4.429 3.960 -0.001 0.000 0.320 323 G C -0.214 174.789 174.900 0.171 0.000 1.204 323 G CA -0.631 44.573 45.100 0.173 0.000 0.923 323 G HN 0.771 nan 8.290 nan 0.000 0.466 324 V N -0.622 119.359 119.914 0.112 0.000 3.392 324 V HA 0.615 4.734 4.120 -0.001 0.000 0.294 324 V C 1.084 177.211 176.094 0.055 0.000 1.561 324 V CA 0.392 62.736 62.300 0.073 0.000 1.056 324 V CB -0.335 31.506 31.823 0.031 0.000 0.882 324 V HN 1.007 nan 8.190 nan 0.000 0.440 325 A N 1.484 124.340 122.820 0.060 0.000 2.546 325 A HA 0.390 4.710 4.320 -0.001 0.000 0.243 325 A C -0.003 177.638 177.584 0.095 0.000 1.063 325 A CA 0.576 52.661 52.037 0.081 0.000 0.757 325 A CB -0.272 18.783 19.000 0.093 0.000 0.991 325 A HN 0.545 nan 8.150 nan 0.000 0.503 326 D N 1.562 122.034 120.400 0.119 0.000 2.229 326 D HA 0.299 4.938 4.640 -0.001 0.000 0.249 326 D C -0.097 176.272 176.300 0.114 0.000 1.027 326 D CA -0.150 53.908 54.000 0.096 0.000 0.923 326 D CB 0.944 41.790 40.800 0.077 0.000 1.174 326 D HN 0.580 nan 8.370 nan 0.000 0.443 327 K N 0.118 120.562 120.400 0.073 0.000 3.156 327 K HA -0.147 4.172 4.320 -0.001 0.000 0.266 327 K C -0.581 176.083 176.600 0.108 0.000 0.966 327 K CA 0.606 56.932 56.287 0.065 0.000 0.719 327 K CB -1.536 30.980 32.500 0.027 0.000 1.333 327 K HN 0.386 nan 8.250 nan 0.000 0.468 328 T N 0.343 114.972 114.554 0.126 0.000 2.933 328 T HA 0.342 4.691 4.350 -0.001 0.000 0.305 328 T C -0.938 173.875 174.700 0.189 0.000 1.092 328 T CA -0.720 61.490 62.100 0.183 0.000 1.008 328 T CB 0.971 69.957 68.868 0.197 0.000 1.102 328 T HN 0.232 nan 8.240 nan 0.000 0.469 329 F N 3.818 123.829 119.950 0.102 0.000 2.462 329 F HA 0.271 4.797 4.527 -0.001 0.000 0.360 329 F C 1.543 177.416 175.800 0.123 0.000 1.134 329 F CA -0.376 57.670 58.000 0.078 0.000 1.148 329 F CB 0.326 39.381 39.000 0.091 0.000 1.147 329 F HN 0.510 nan 8.300 nan 0.000 0.550 330 R N 3.709 124.048 120.500 -0.268 0.000 2.115 330 R HA 0.035 4.375 4.340 -0.001 0.000 0.226 330 R C -1.541 174.737 176.300 -0.037 0.000 1.100 330 R CA 0.266 56.330 56.100 -0.060 0.000 0.980 330 R CB -1.285 28.965 30.300 -0.083 0.000 0.875 330 R HN 0.413 nan 8.270 nan 0.000 0.445 331 P HA 0.097 nan 4.420 nan 0.000 0.273 331 P C -2.523 174.655 177.300 -0.204 0.000 1.250 331 P CA -1.340 61.607 63.100 -0.254 0.000 0.793 331 P CB -0.202 31.278 31.700 -0.367 0.000 1.011 332 P HA -0.008 nan 4.420 nan 0.000 0.265 332 P C -0.666 176.367 177.300 -0.446 0.000 1.193 332 P CA 0.393 63.169 63.100 -0.540 0.000 0.765 332 P CB -0.241 31.266 31.700 -0.321 0.000 0.823 333 Y N 1.065 121.156 120.300 -0.348 0.000 2.314 333 Y HA 0.306 4.856 4.550 -0.001 0.000 0.334 333 Y C 0.315 176.049 175.900 -0.277 0.000 1.266 333 Y CA -1.277 56.689 58.100 -0.222 0.000 1.391 333 Y CB -0.704 37.660 38.460 -0.161 0.000 1.306 333 Y HN 0.334 nan 8.280 nan 0.000 0.558 334 Y N 1.464 121.822 120.300 0.096 0.000 2.805 334 Y HA 0.115 4.665 4.550 -0.001 0.000 0.337 334 Y C 0.650 176.595 175.900 0.076 0.000 1.252 334 Y CA 1.064 59.157 58.100 -0.012 0.000 1.515 334 Y CB 0.011 38.421 38.460 -0.083 0.000 1.305 334 Y HN 0.758 nan 8.280 nan 0.000 0.600 335 H N 2.539 121.485 119.070 -0.207 0.000 3.086 335 H HA 0.528 5.083 4.556 -0.001 0.000 0.353 335 H C -1.350 173.803 175.328 -0.292 0.000 1.134 335 H CA -1.188 54.728 56.048 -0.220 0.000 1.248 335 H CB 1.121 30.748 29.762 -0.224 0.000 1.878 335 H HN 0.696 nan 8.280 nan 0.000 0.527 336 R N 3.150 123.664 120.500 0.022 0.000 2.575 336 R HA 0.318 4.657 4.340 -0.001 0.000 0.293 336 R C -0.764 175.535 176.300 -0.002 0.000 0.983 336 R CA -0.731 55.344 56.100 -0.041 0.000 0.887 336 R CB 1.881 32.187 30.300 0.010 0.000 1.184 336 R HN 0.725 nan 8.270 nan 0.000 0.445 337 N N 1.090 119.753 118.700 -0.061 0.000 2.774 337 N HA 0.409 5.148 4.740 -0.001 0.000 0.264 337 N C -0.604 174.931 175.510 0.043 0.000 1.415 337 N CA -0.810 52.254 53.050 0.023 0.000 0.815 337 N CB 1.193 39.689 38.487 0.015 0.000 1.514 337 N HN 0.379 nan 8.380 nan 0.000 0.523 341 E N 0.991 121.293 120.200 0.170 0.000 2.260 341 E HA 0.537 4.886 4.350 -0.001 0.000 0.266 341 E C -1.362 175.381 176.600 0.239 0.000 0.887 341 E CA -0.554 55.967 56.400 0.203 0.000 0.777 341 E CB 1.873 31.667 29.700 0.158 0.000 1.205 341 E HN 0.494 nan 8.360 nan 0.000 0.414 345 L N 0.550 121.804 121.223 0.051 0.000 2.482 345 L HA 0.597 4.936 4.340 -0.001 0.000 0.269 345 L C 0.317 177.405 176.870 0.363 0.000 0.967 345 L CA -0.607 54.350 54.840 0.195 0.000 0.851 345 L CB 1.415 43.568 42.059 0.156 0.000 1.242 345 L HN 0.587 nan 8.230 nan 0.000 0.404 346 I N 2.908 123.687 120.570 0.348 0.000 2.406 346 I HA 0.130 4.299 4.170 -0.001 0.000 0.249 346 I C 1.125 177.365 176.117 0.206 0.000 1.122 346 I CA 0.588 62.091 61.300 0.338 0.000 1.431 346 I CB 0.054 38.215 38.000 0.269 0.000 1.087 346 I HN 0.649 nan 8.210 nan 0.000 0.424 357 F N -0.240 119.659 119.950 -0.084 0.000 2.645 357 F HA 0.830 5.356 4.527 -0.001 0.000 0.310 357 F C -0.794 174.971 175.800 -0.058 0.000 1.102 357 F CA -1.747 56.208 58.000 -0.075 0.000 0.952 357 F CB 0.819 39.775 39.000 -0.073 0.000 1.326 357 F HN -0.061 nan 8.300 nan 0.000 0.456 358 L N 1.584 122.903 121.223 0.160 0.000 2.454 358 L HA 0.530 4.869 4.340 -0.001 0.000 0.256 358 L C -2.239 174.751 176.870 0.200 0.000 1.136 358 L CA -2.112 52.778 54.840 0.083 0.000 0.804 358 L CB 0.934 43.025 42.059 0.053 0.000 1.181 358 L HN 0.396 nan 8.230 nan 0.000 0.469 359 P HA -0.000 nan 4.420 nan 0.000 0.261 359 P C 0.571 178.008 177.300 0.229 0.000 1.173 359 P CA 1.025 64.245 63.100 0.200 0.000 0.760 359 P CB 0.454 32.231 31.700 0.127 0.000 0.783 360 G N 1.706 110.711 108.800 0.341 0.000 2.213 360 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.236 360 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.236 360 G C 0.614 175.655 174.900 0.234 0.000 0.991 360 G CA -0.077 45.153 45.100 0.217 0.000 0.629 360 G HN 0.868 nan 8.290 nan 0.000 0.517 361 G N -0.610 108.329 108.800 0.232 0.000 2.630 361 G HA2 0.878 4.838 3.960 -0.001 0.000 0.223 361 G HA3 0.878 4.838 3.960 -0.001 0.000 0.223 361 G C 0.458 175.265 174.900 -0.154 0.000 1.434 361 G CA 0.413 45.496 45.100 -0.027 0.000 1.057 361 G HN 1.697 nan 8.290 nan 0.000 0.570 362 G N -2.071 106.269 108.800 -0.767 0.000 2.342 362 G HA2 0.612 4.572 3.960 -0.001 0.000 0.297 362 G HA3 0.612 4.572 3.960 -0.001 0.000 0.297 362 G C -0.970 173.355 174.900 -0.958 0.000 1.313 362 G CA 0.521 44.739 45.100 -1.469 0.000 0.830 362 G HN 1.670 nan 8.290 nan 0.000 0.506 363 S N -1.543 113.704 115.700 -0.755 0.000 2.556 363 S HA 0.774 5.243 4.470 -0.001 0.000 0.271 363 S C -1.717 172.806 174.600 -0.128 0.000 1.135 363 S CA -0.766 57.258 58.200 -0.295 0.000 0.858 363 S CB 2.105 65.098 63.200 -0.346 0.000 1.114 363 S HN 1.649 nan 8.310 nan 0.000 0.468 364 L N 2.557 123.755 121.223 -0.041 0.000 2.376 364 L HA 0.591 4.930 4.340 -0.001 0.000 0.275 364 L C -1.346 175.429 176.870 -0.158 0.000 0.987 364 L CA -0.150 54.739 54.840 0.083 0.000 0.828 364 L CB 1.245 43.550 42.059 0.410 0.000 1.249 364 L HN 0.896 nan 8.230 nan 0.000 0.409 365 H N 2.583 121.690 119.070 0.061 0.000 2.469 365 H HA 0.558 5.113 4.556 -0.001 0.000 0.342 365 H C -0.270 175.075 175.328 0.028 0.000 1.115 365 H CA -0.479 55.574 56.048 0.008 0.000 1.204 365 H CB 1.884 31.603 29.762 -0.071 0.000 1.492 365 H HN 0.693 nan 8.280 nan 0.000 0.499 366 S N 2.123 117.911 115.700 0.146 0.000 2.687 366 S HA 0.301 4.771 4.470 -0.001 0.000 0.283 366 S C 0.447 175.095 174.600 0.081 0.000 1.170 366 S CA -0.795 57.463 58.200 0.097 0.000 1.008 366 S CB 1.221 64.465 63.200 0.074 0.000 1.026 366 S HN 0.531 nan 8.310 nan 0.000 0.541 370 P HA 0.288 nan 4.420 nan 0.000 0.266 370 P C -0.471 176.880 177.300 0.085 0.000 1.195 370 P CA -0.092 63.025 63.100 0.029 0.000 0.768 370 P CB 0.321 32.028 31.700 0.012 0.000 0.838 371 H N -0.341 118.730 119.070 0.002 0.000 2.943 371 H HA 0.849 5.405 4.556 -0.001 0.000 0.323 371 H C -0.326 175.027 175.328 0.042 0.000 1.296 371 H CA -1.083 54.946 56.048 -0.032 0.000 1.155 371 H CB 1.560 31.190 29.762 -0.219 0.000 1.882 371 H HN 0.681 nan 8.280 nan 0.000 0.553 372 G N 0.044 108.869 108.800 0.041 0.000 2.337 372 G HA2 0.261 4.220 3.960 -0.001 0.000 0.298 372 G HA3 0.261 4.220 3.960 -0.001 0.000 0.298 372 G C -3.288 171.498 174.900 -0.191 0.000 1.335 372 G CA -1.068 43.868 45.100 -0.273 0.000 0.875 372 G HN 0.535 nan 8.290 nan 0.000 0.579 373 P HA 0.299 nan 4.420 nan 0.000 0.269 373 P C -0.177 177.207 177.300 0.140 0.000 1.209 373 P CA 0.018 63.094 63.100 -0.040 0.000 0.776 373 P CB 0.392 32.153 31.700 0.100 0.000 0.876 374 D N 0.925 121.398 120.400 0.122 0.000 2.369 374 D HA 0.183 4.822 4.640 -0.001 0.000 0.241 374 D C 1.204 177.625 176.300 0.202 0.000 1.271 374 D CA -0.377 53.705 54.000 0.137 0.000 0.942 374 D CB 0.103 40.951 40.800 0.080 0.000 1.129 374 D HN 0.251 nan 8.370 nan 0.000 0.476 375 A N 0.494 123.413 122.820 0.165 0.000 1.883 375 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 375 A C 1.726 179.448 177.584 0.230 0.000 1.186 375 A CA 1.840 53.999 52.037 0.204 0.000 0.624 375 A CB -0.802 18.277 19.000 0.131 0.000 0.822 375 A HN 0.653 nan 8.150 nan 0.000 0.444 376 D N -0.579 119.910 120.400 0.148 0.000 2.097 376 D HA -0.160 4.479 4.640 -0.001 0.000 0.195 376 D C 2.050 178.421 176.300 0.119 0.000 0.989 376 D CA 1.479 55.547 54.000 0.114 0.000 0.827 376 D CB -1.004 39.834 40.800 0.063 0.000 0.966 376 D HN 0.485 nan 8.370 nan 0.000 0.456 377 C N 0.426 119.801 119.300 0.125 0.000 2.413 377 C HA -0.204 4.255 4.460 -0.001 0.000 0.276 377 C C 2.630 177.740 174.990 0.200 0.000 1.236 377 C CA 0.499 59.582 59.018 0.108 0.000 1.735 377 C CB -1.555 26.235 27.740 0.084 0.000 2.031 377 C HN 0.282 nan 8.230 nan 0.000 0.474 378 F N 2.253 122.337 119.950 0.224 0.000 2.091 378 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 378 F C 2.334 178.290 175.800 0.259 0.000 1.103 378 F CA 2.471 60.688 58.000 0.362 0.000 1.228 378 F CB -0.557 38.624 39.000 0.302 0.000 0.984 378 F HN 0.286 nan 8.300 nan 0.000 0.477 379 E N 0.975 121.282 120.200 0.178 0.000 2.033 379 E HA -0.262 4.088 4.350 -0.001 0.000 0.199 379 E C 2.145 178.704 176.600 -0.069 0.000 1.011 379 E CA 1.975 58.394 56.400 0.032 0.000 0.815 379 E CB -0.759 29.001 29.700 0.100 0.000 0.755 379 E HN 0.504 nan 8.360 nan 0.000 0.451 380 K N 0.632 121.015 120.400 -0.029 0.000 2.026 380 K HA -0.054 4.265 4.320 -0.001 0.000 0.208 380 K C 2.177 178.713 176.600 -0.107 0.000 1.048 380 K CA 1.354 57.607 56.287 -0.057 0.000 0.929 380 K CB -0.194 32.280 32.500 -0.042 0.000 0.713 380 K HN 0.106 nan 8.250 nan 0.000 0.439 381 A N 0.872 123.603 122.820 -0.148 0.000 2.066 381 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 381 A C 2.041 179.512 177.584 -0.187 0.000 1.157 381 A CA 1.280 53.167 52.037 -0.250 0.000 0.670 381 A CB -0.236 18.431 19.000 -0.554 0.000 0.804 381 A HN 0.152 nan 8.150 nan 0.000 0.453 382 S N 0.119 115.700 115.700 -0.198 0.000 2.428 382 S HA -0.103 4.366 4.470 -0.001 0.000 0.230 382 S C 1.783 176.305 174.600 -0.129 0.000 1.014 382 S CA 1.537 59.612 58.200 -0.208 0.000 0.957 382 S CB -0.103 62.780 63.200 -0.528 0.000 0.784 382 S HN 0.893 nan 8.310 nan 0.000 0.499 383 K N 1.144 121.475 120.400 -0.115 0.000 2.367 383 K HA 0.233 4.552 4.320 -0.001 0.000 0.195 383 K C 0.453 177.022 176.600 -0.053 0.000 1.060 383 K CA -0.050 56.193 56.287 -0.074 0.000 1.022 383 K CB -0.284 32.176 32.500 -0.066 0.000 0.894 383 K HN 0.228 nan 8.250 nan 0.000 0.540 384 V N 1.286 121.164 119.914 -0.060 0.000 2.901 384 V HA 0.097 4.216 4.120 -0.001 0.000 0.307 384 V C 0.099 176.174 176.094 -0.031 0.000 1.084 384 V CA -0.827 61.446 62.300 -0.045 0.000 1.184 384 V CB 0.412 32.203 31.823 -0.053 0.000 0.941 384 V HN 0.167 nan 8.190 nan 0.000 0.493 385 K N 4.315 124.703 120.400 -0.020 0.000 2.378 385 K HA 0.370 4.689 4.320 -0.001 0.000 0.288 385 K C -0.562 176.034 176.600 -0.006 0.000 1.057 385 K CA 0.096 56.377 56.287 -0.011 0.000 0.971 385 K CB -0.307 32.189 32.500 -0.007 0.000 0.975 385 K HN 0.764 nan 8.250 nan 0.000 0.475 386 L N 3.670 124.893 121.223 -0.001 0.000 2.349 386 L HA 0.541 4.881 4.340 -0.001 0.000 0.275 386 L C 0.141 177.020 176.870 0.015 0.000 1.115 386 L CA -0.370 54.474 54.840 0.006 0.000 0.820 386 L CB 1.139 43.206 42.059 0.013 0.000 1.135 386 L HN 0.828 nan 8.230 nan 0.000 0.445 387 A N 4.310 127.145 122.820 0.025 0.000 2.606 387 A HA 0.752 5.072 4.320 -0.001 0.000 0.293 387 A C -2.755 174.868 177.584 0.064 0.000 1.082 387 A CA -1.397 50.660 52.037 0.033 0.000 0.685 387 A CB 1.224 20.242 19.000 0.030 0.000 1.284 387 A HN 0.447 nan 8.150 nan 0.000 0.408 388 P HA 0.210 nan 4.420 nan 0.000 0.261 388 P C -0.689 176.796 177.300 0.309 0.000 1.183 388 P CA 0.695 63.876 63.100 0.134 0.000 0.761 388 P CB 0.251 31.917 31.700 -0.057 0.000 0.785 389 E N 2.058 122.489 120.200 0.384 0.000 2.367 389 E HA 0.517 4.866 4.350 -0.001 0.000 0.273 389 E C -0.732 175.930 176.600 0.103 0.000 0.903 389 E CA -1.336 55.220 56.400 0.260 0.000 0.764 389 E CB 1.397 31.154 29.700 0.094 0.000 1.252 389 E HN 0.081 nan 8.360 nan 0.000 0.446 390 R N 1.726 122.092 120.500 -0.224 0.000 2.389 390 R HA 0.366 4.706 4.340 -0.001 0.000 0.295 390 R C -0.294 175.877 176.300 -0.214 0.000 1.075 390 R CA -0.416 55.418 56.100 -0.444 0.000 1.005 390 R CB 0.238 30.223 30.300 -0.525 0.000 0.987 390 R HN 0.552 nan 8.270 nan 0.000 0.452 391 I N 1.281 121.737 120.570 -0.189 0.000 2.465 391 I HA 0.201 4.370 4.170 -0.001 0.000 0.291 391 I C 0.949 176.989 176.117 -0.128 0.000 1.014 391 I CA -0.553 60.677 61.300 -0.117 0.000 1.093 391 I CB 1.370 39.335 38.000 -0.058 0.000 1.267 391 I HN 0.757 nan 8.210 nan 0.000 0.431 392 A N 4.475 127.225 122.820 -0.118 0.000 3.172 392 A HA -0.187 4.132 4.320 -0.001 0.000 0.263 392 A C 0.408 177.926 177.584 -0.110 0.000 1.215 392 A CA 0.659 52.629 52.037 -0.112 0.000 1.065 392 A CB -1.987 16.949 19.000 -0.107 0.000 1.148 392 A HN 0.708 nan 8.150 nan 0.000 0.904 393 D N -0.303 120.021 120.400 -0.128 0.000 2.525 393 D HA 0.374 5.013 4.640 -0.001 0.000 0.235 393 D C 1.484 177.730 176.300 -0.090 0.000 1.137 393 D CA 2.172 56.101 54.000 -0.119 0.000 0.868 393 D CB 0.352 41.067 40.800 -0.141 0.000 1.180 393 D HN 1.537 nan 8.370 nan 0.000 0.465 394 G N 1.542 110.298 108.800 -0.072 0.000 2.179 394 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 394 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 394 G C 0.575 175.447 174.900 -0.047 0.000 0.977 394 G CA 0.923 45.990 45.100 -0.055 0.000 0.641 394 G HN 0.845 nan 8.290 nan 0.000 0.533 401 E N 1.377 121.819 120.200 0.404 0.000 2.207 401 E HA 0.760 5.109 4.350 -0.001 0.000 0.270 401 E C -1.257 175.466 176.600 0.205 0.000 0.927 401 E CA -0.979 55.582 56.400 0.267 0.000 0.799 401 E CB 2.666 32.499 29.700 0.223 0.000 1.172 401 E HN 0.279 nan 8.360 nan 0.000 0.404 402 S N 0.742 116.531 115.700 0.147 0.000 2.548 402 S HA 0.235 4.705 4.470 -0.001 0.000 0.286 402 S C 0.449 175.093 174.600 0.073 0.000 1.098 402 S CA -0.234 58.021 58.200 0.092 0.000 0.930 402 S CB 1.525 64.752 63.200 0.044 0.000 1.070 402 S HN 0.632 nan 8.310 nan 0.000 0.480 403 S N 3.450 119.184 115.700 0.057 0.000 2.522 403 S HA 0.231 4.701 4.470 -0.001 0.000 0.227 403 S C 0.669 175.288 174.600 0.032 0.000 0.986 403 S CA 0.039 58.268 58.200 0.049 0.000 0.929 403 S CB -0.542 62.685 63.200 0.045 0.000 0.769 403 S HN 0.576 nan 8.310 nan 0.000 0.529 404 L N 1.190 122.421 121.223 0.013 0.000 2.431 404 L HA 0.413 4.753 4.340 -0.001 0.000 0.260 404 L C 0.093 176.960 176.870 -0.006 0.000 1.098 404 L CA -0.757 54.081 54.840 -0.004 0.000 0.800 404 L CB 1.102 43.140 42.059 -0.036 0.000 1.210 404 L HN 0.031 nan 8.230 nan 0.000 0.465 405 S N 1.938 117.631 115.700 -0.012 0.000 2.473 405 S HA 0.353 4.822 4.470 -0.001 0.000 0.312 405 S C -0.081 174.491 174.600 -0.045 0.000 1.087 405 S CA -0.555 57.643 58.200 -0.003 0.000 1.077 405 S CB -0.266 62.944 63.200 0.017 0.000 1.065 405 S HN 0.262 nan 8.310 nan 0.000 0.510 406 L N 3.241 124.435 121.223 -0.048 0.000 2.559 406 L HA 0.165 4.504 4.340 -0.001 0.000 0.274 406 L C 0.627 177.462 176.870 -0.057 0.000 1.205 406 L CA -0.114 54.662 54.840 -0.107 0.000 0.907 406 L CB 0.045 42.081 42.059 -0.038 0.000 1.153 406 L HN 0.574 nan 8.230 nan 0.000 0.490 407 A N 4.378 127.128 122.820 -0.117 0.000 2.331 407 A HA 0.561 4.881 4.320 -0.001 0.000 0.320 407 A C -0.404 177.239 177.584 0.097 0.000 1.138 407 A CA -0.522 51.531 52.037 0.027 0.000 0.790 407 A CB 1.639 20.689 19.000 0.084 0.000 1.206 407 A HN 0.431 nan 8.150 nan 0.000 0.470 408 V N 2.635 122.651 119.914 0.170 0.000 2.963 408 V HA 0.366 4.485 4.120 -0.001 0.000 0.306 408 V C 1.134 177.396 176.094 0.281 0.000 1.077 408 V CA 0.799 63.243 62.300 0.240 0.000 1.124 408 V CB 1.291 33.278 31.823 0.274 0.000 0.987 408 V HN 1.194 nan 8.190 nan 0.000 0.487 409 T N 3.135 117.882 114.554 0.322 0.000 2.788 409 T HA 0.318 4.667 4.350 -0.001 0.000 0.280 409 T C 1.039 175.896 174.700 0.263 0.000 0.984 409 T CA -0.328 61.969 62.100 0.328 0.000 0.972 409 T CB 0.682 69.771 68.868 0.369 0.000 1.039 409 T HN 0.650 nan 8.240 nan 0.000 0.530 410 K N -0.463 120.074 120.400 0.228 0.000 2.032 410 K HA -0.120 4.200 4.320 -0.001 0.000 0.209 410 K C 1.927 178.663 176.600 0.225 0.000 1.048 410 K CA 1.853 58.257 56.287 0.194 0.000 0.927 410 K CB -0.362 32.239 32.500 0.168 0.000 0.712 410 K HN 0.743 nan 8.250 nan 0.000 0.441 411 W N 1.193 122.560 121.300 0.111 0.000 2.338 411 W HA -0.151 4.509 4.660 -0.001 0.000 0.304 411 W C 2.004 178.594 176.519 0.118 0.000 1.212 411 W CA 2.065 59.453 57.345 0.071 0.000 1.264 411 W CB -0.669 28.799 29.460 0.013 0.000 1.142 411 W HN 0.109 nan 8.180 nan 0.000 0.512 412 G N 0.717 109.647 108.800 0.215 0.000 2.418 412 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.217 412 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.217 412 G C 1.355 176.401 174.900 0.244 0.000 1.158 412 G CA 1.145 46.319 45.100 0.124 0.000 0.771 412 G HN 0.332 nan 8.290 nan 0.000 0.545 413 L N 0.822 122.146 121.223 0.168 0.000 2.017 413 L HA 0.066 4.406 4.340 -0.001 0.000 0.208 413 L C 2.643 179.510 176.870 -0.004 0.000 1.073 413 L CA 2.524 57.420 54.840 0.093 0.000 0.745 413 L CB -0.591 41.515 42.059 0.079 0.000 0.894 413 L HN 0.252 nan 8.230 nan 0.000 0.432 414 K N -0.814 119.557 120.400 -0.049 0.000 2.147 414 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 414 K C 1.830 178.332 176.600 -0.163 0.000 1.049 414 K CA 1.261 57.489 56.287 -0.098 0.000 0.936 414 K CB -0.172 32.276 32.500 -0.087 0.000 0.722 414 K HN 0.465 nan 8.250 nan 0.000 0.446 415 A N 0.913 123.578 122.820 -0.259 0.000 2.067 415 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 415 A C 0.960 178.543 177.584 -0.003 0.000 1.156 415 A CA 0.642 52.552 52.037 -0.212 0.000 0.683 415 A CB -0.336 18.363 19.000 -0.502 0.000 0.808 415 A HN 0.465 nan 8.150 nan 0.000 0.455 416 S N 0.225 115.888 115.700 -0.062 0.000 2.584 416 S HA 0.366 4.835 4.470 -0.001 0.000 0.270 416 S C 0.367 174.762 174.600 -0.342 0.000 1.346 416 S CA -0.670 57.227 58.200 -0.504 0.000 1.018 416 S CB 0.536 63.331 63.200 -0.676 0.000 0.899 416 S HN 0.504 nan 8.310 nan 0.000 0.542 431 K N 0.399 120.696 120.400 -0.172 0.000 2.395 431 K HA 0.601 4.920 4.320 -0.001 0.000 0.247 431 K C -0.714 175.619 176.600 -0.445 0.000 0.973 431 K CA -0.862 55.258 56.287 -0.278 0.000 0.828 431 K CB 2.340 34.669 32.500 -0.285 0.000 1.272 431 K HN 0.466 nan 8.250 nan 0.000 0.439 432 S N 0.801 116.304 115.700 -0.328 0.000 2.549 432 S HA 0.026 4.495 4.470 -0.001 0.000 0.283 432 S C 0.208 174.577 174.600 -0.386 0.000 1.320 432 S CA -0.094 57.956 58.200 -0.251 0.000 1.058 432 S CB 0.124 63.270 63.200 -0.088 0.000 0.882 432 S HN 0.605 nan 8.310 nan 0.000 0.498 433 H N 3.518 122.633 119.070 0.075 0.000 2.893 433 H HA 0.148 4.704 4.556 -0.001 0.000 0.270 433 H C -0.135 175.279 175.328 0.144 0.000 1.095 433 H CA -0.377 55.734 56.048 0.104 0.000 1.186 433 H CB -0.028 29.811 29.762 0.129 0.000 1.562 433 H HN 0.643 nan 8.280 nan 0.000 0.536 434 F N 4.237 124.221 119.950 0.056 0.000 2.612 434 F HA 0.001 4.527 4.527 -0.001 0.000 0.389 434 F C 0.519 176.336 175.800 0.027 0.000 1.055 434 F CA -0.104 57.914 58.000 0.030 0.000 1.232 434 F CB 0.529 39.523 39.000 -0.011 0.000 1.044 434 F HN -0.111 nan 8.300 nan 0.000 0.560 435 T N 6.773 121.191 114.554 -0.227 0.000 3.154 435 T HA 0.322 4.671 4.350 -0.001 0.000 0.381 435 T C -1.759 172.616 174.700 -0.542 0.000 1.368 435 T CA -1.644 60.252 62.100 -0.339 0.000 1.155 435 T CB 0.965 69.766 68.868 -0.111 0.000 1.120 435 T HN 0.418 nan 8.240 nan 0.000 0.570 436 P HA -0.090 nan 4.420 nan 0.000 0.219 436 P C 0.636 177.777 177.300 -0.265 0.000 1.146 436 P CA 1.015 63.675 63.100 -0.733 0.000 0.808 436 P CB -0.005 31.301 31.700 -0.657 0.000 0.779 437 N N -1.287 117.288 118.700 -0.209 0.000 2.280 437 N HA 0.068 4.808 4.740 -0.001 0.000 0.192 437 N C -0.441 175.025 175.510 -0.074 0.000 1.109 437 N CA 0.073 53.058 53.050 -0.108 0.000 0.855 437 N CB 0.284 38.717 38.487 -0.090 0.000 0.974 437 N HN -0.084 nan 8.380 nan 0.000 0.482 438 S N 0.091 115.744 115.700 -0.079 0.000 2.652 438 S HA 0.217 4.686 4.470 -0.001 0.000 0.252 438 S C 0.627 175.219 174.600 -0.012 0.000 1.219 438 S CA -0.762 57.414 58.200 -0.039 0.000 1.151 438 S CB 1.802 64.980 63.200 -0.038 0.000 1.080 438 S HN 0.229 nan 8.310 nan 0.000 0.481 439 R N 3.438 123.940 120.500 0.003 0.000 2.073 439 R HA -0.010 4.329 4.340 -0.001 0.000 0.234 439 R C 0.193 176.507 176.300 0.025 0.000 1.134 439 R CA 1.453 57.567 56.100 0.024 0.000 0.952 439 R CB 0.008 30.320 30.300 0.020 0.000 0.850 439 R HN 0.610 nan 8.270 nan 0.000 0.433 440 N N 0.000 118.708 118.700 0.013 0.000 1.763 440 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 440 N CA 0.000 53.057 53.050 0.012 0.000 0.885 440 N CB 0.000 38.490 38.487 0.005 0.000 1.341 440 N HN 0.000 nan 8.380 nan 0.000 0.667