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 3eya_1_D DATA FIRST_RESID 2 DATA SEQUENCE KQTVAAYIAK TLESAGVKRI WGVTGDSLNG LSDSLNRMGT IEWMSTRHEE DATA SEQUENCE VAAFAAGAEA QLSGELAVCA GSCGPGNLHL INGLFDCHRN HVPVLAIAAH DATA SEQUENCE IPSSEIGSGY FQETHPQELF RECSHYCELV SSPEQIPQVL AIAMRKAVLN DATA SEQUENCE RGVSVVVLPG DVALKPAPEG ATMHWYHAPQ PVVTPEEEEL RKLAQLLRYS DATA SEQUENCE SNIALMCGSG CAGAHKELVE FAGKIKAPIV HALRGKEHVE YDNPYDVGMT DATA SEQUENCE GLIGFSSGFH TMMNADTLVL LGTQFPYRAF YPTDAKIIQI DINPASIGAH DATA SEQUENCE SKVDMALVGD IKSTLRALLP LVEEKADRKF LDKALEDYRD ARKGLDDLAK DATA SEQUENCE PSEKAIHPQY LAQQISHFAA DDAIFTCDVG TPTVWAARYL KMNGKRRLLG DATA SEQUENCE SFNHGSMANA MPQALGAQAT EPERQVVAMC GDGGFSMLMG DFLSVVQMKL DATA SEQUENCE PVKIVVFNNS VLGFVXXXXX XXXXXXXGTE LHDTNFARIA EACGITGIRV DATA SEQUENCE EKASEVDEAL QRAFSIDGPV LVDVVVAKEE LA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.621 176.600 0.035 0.000 0.988 2 K CA 0.000 56.304 56.287 0.029 0.000 0.838 2 K CB 0.000 32.514 32.500 0.023 0.000 1.064 3 Q N -0.206 119.618 119.800 0.040 0.000 2.776 3 Q HA 0.301 4.642 4.340 0.002 0.000 0.289 3 Q C -1.243 174.789 176.000 0.052 0.000 0.912 3 Q CA -0.811 55.023 55.803 0.051 0.000 0.789 3 Q CB 1.527 30.310 28.738 0.076 0.000 1.498 3 Q HN 0.312 nan 8.270 nan 0.000 0.408 4 T N -1.662 112.924 114.554 0.053 0.000 2.816 4 T HA 0.335 4.685 4.350 0.002 0.000 0.282 4 T C 1.299 176.046 174.700 0.078 0.000 0.993 4 T CA -0.067 62.061 62.100 0.047 0.000 0.994 4 T CB 1.032 69.919 68.868 0.032 0.000 1.025 4 T HN 0.433 nan 8.240 nan 0.000 0.529 5 V N 1.686 121.635 119.914 0.058 0.000 2.287 5 V HA -0.153 3.968 4.120 0.002 0.000 0.248 5 V C 3.114 179.284 176.094 0.128 0.000 1.053 5 V CA 2.448 64.797 62.300 0.082 0.000 1.027 5 V CB -1.635 30.215 31.823 0.044 0.000 0.646 5 V HN 1.085 nan 8.190 nan 0.000 0.447 6 A N -0.172 122.696 122.820 0.080 0.000 1.933 6 A HA -0.130 4.191 4.320 0.002 0.000 0.218 6 A C 2.414 180.037 177.584 0.065 0.000 1.175 6 A CA 2.117 54.194 52.037 0.066 0.000 0.628 6 A CB -0.768 18.252 19.000 0.033 0.000 0.814 6 A HN 0.593 nan 8.150 nan 0.000 0.444 7 A N -1.510 121.351 122.820 0.068 0.000 1.933 7 A HA -0.110 4.211 4.320 0.002 0.000 0.218 7 A C 2.122 179.748 177.584 0.070 0.000 1.175 7 A CA 1.641 53.711 52.037 0.055 0.000 0.628 7 A CB -0.797 18.235 19.000 0.054 0.000 0.814 7 A HN 0.764 nan 8.150 nan 0.000 0.444 8 Y N 0.569 120.875 120.300 0.010 0.000 2.145 8 Y HA -0.204 4.347 4.550 0.002 0.000 0.286 8 Y C 1.973 177.878 175.900 0.008 0.000 1.145 8 Y CA 1.864 59.972 58.100 0.014 0.000 1.148 8 Y CB -0.265 38.206 38.460 0.019 0.000 0.981 8 Y HN 0.273 nan 8.280 nan 0.000 0.507 9 I N 0.203 120.800 120.570 0.044 0.000 2.163 9 I HA -0.357 3.814 4.170 0.002 0.000 0.243 9 I C 2.707 178.753 176.117 -0.119 0.000 1.085 9 I CA 1.353 62.625 61.300 -0.048 0.000 1.347 9 I CB -0.837 37.192 38.000 0.048 0.000 1.044 9 I HN 0.360 nan 8.210 nan 0.000 0.408 10 A N 0.418 123.201 122.820 -0.062 0.000 1.902 10 A HA -0.201 4.120 4.320 0.002 0.000 0.217 10 A C 2.345 179.871 177.584 -0.097 0.000 1.181 10 A CA 1.475 53.477 52.037 -0.059 0.000 0.623 10 A CB -0.393 18.594 19.000 -0.021 0.000 0.818 10 A HN 0.193 nan 8.150 nan 0.000 0.443 11 K N -0.561 119.769 120.400 -0.116 0.000 2.097 11 K HA -0.098 4.223 4.320 0.002 0.000 0.206 11 K C 2.096 178.590 176.600 -0.176 0.000 1.049 11 K CA 1.839 58.053 56.287 -0.121 0.000 0.933 11 K CB -0.761 31.677 32.500 -0.103 0.000 0.717 11 K HN 0.542 nan 8.250 nan 0.000 0.442 12 T N 2.126 116.504 114.554 -0.295 0.000 2.777 12 T HA -0.031 4.320 4.350 0.002 0.000 0.266 12 T C 2.028 176.565 174.700 -0.270 0.000 1.040 12 T CA 0.796 62.714 62.100 -0.304 0.000 1.141 12 T CB -0.114 68.491 68.868 -0.438 0.000 0.868 12 T HN 0.105 nan 8.240 nan 0.000 0.444 13 L N 0.875 121.948 121.223 -0.250 0.000 2.042 13 L HA -0.125 4.216 4.340 0.002 0.000 0.210 13 L C 2.810 179.574 176.870 -0.177 0.000 1.076 13 L CA 1.500 56.197 54.840 -0.239 0.000 0.749 13 L CB -0.575 41.385 42.059 -0.164 0.000 0.893 13 L HN 0.360 nan 8.230 nan 0.000 0.432 14 E N -0.155 119.972 120.200 -0.122 0.000 2.085 14 E HA -0.279 4.072 4.350 0.002 0.000 0.194 14 E C 2.330 178.892 176.600 -0.064 0.000 0.994 14 E CA 1.636 57.991 56.400 -0.074 0.000 0.801 14 E CB 0.011 29.681 29.700 -0.050 0.000 0.743 14 E HN 0.324 nan 8.360 nan 0.000 0.453 15 S N -0.505 115.145 115.700 -0.083 0.000 2.402 15 S HA -0.054 4.417 4.470 0.002 0.000 0.229 15 S C 1.840 176.409 174.600 -0.051 0.000 1.021 15 S CA 1.004 59.173 58.200 -0.052 0.000 0.974 15 S CB -0.149 63.009 63.200 -0.070 0.000 0.800 15 S HN 0.397 nan 8.310 nan 0.000 0.484 16 A N -0.232 122.469 122.820 -0.198 0.000 2.235 16 A HA 0.463 4.784 4.320 0.002 0.000 0.208 16 A C 1.664 179.236 177.584 -0.021 0.000 1.172 16 A CA 0.940 52.764 52.037 -0.354 0.000 0.786 16 A CB -1.066 17.380 19.000 -0.924 0.000 0.804 16 A HN 1.373 nan 8.150 nan 0.000 0.479 17 G N -1.249 107.555 108.800 0.006 0.000 2.157 17 G HA2 -0.127 3.834 3.960 0.002 0.000 0.239 17 G HA3 -0.127 3.834 3.960 0.002 0.000 0.239 17 G C 0.493 175.389 174.900 -0.005 0.000 0.982 17 G CA 0.460 45.585 45.100 0.042 0.000 0.650 17 G HN 1.770 nan 8.290 nan 0.000 0.527 18 V N -0.160 119.722 119.914 -0.054 0.000 2.673 18 V HA 0.558 4.679 4.120 0.002 0.000 0.303 18 V C 1.198 177.272 176.094 -0.033 0.000 1.046 18 V CA 1.460 63.733 62.300 -0.045 0.000 1.126 18 V CB 1.134 32.916 31.823 -0.069 0.000 0.934 18 V HN 0.355 nan 8.190 nan 0.000 0.487 19 K N 5.054 125.440 120.400 -0.023 0.000 2.370 19 K HA 0.291 4.612 4.320 0.002 0.000 0.194 19 K C 0.387 176.947 176.600 -0.067 0.000 1.070 19 K CA 0.266 56.533 56.287 -0.033 0.000 0.998 19 K CB 0.378 32.866 32.500 -0.020 0.000 0.911 19 K HN 0.897 nan 8.250 nan 0.000 0.533 20 R N 0.152 120.600 120.500 -0.086 0.000 2.692 20 R HA 0.479 4.820 4.340 0.002 0.000 0.269 20 R C -1.433 174.751 176.300 -0.194 0.000 1.030 20 R CA -0.763 55.219 56.100 -0.196 0.000 0.882 20 R CB 0.988 31.067 30.300 -0.367 0.000 1.250 20 R HN -0.143 nan 8.270 nan 0.000 0.465 21 I N 1.230 121.636 120.570 -0.273 0.000 2.465 21 I HA 0.389 4.560 4.170 0.002 0.000 0.291 21 I C -1.072 174.681 176.117 -0.607 0.000 1.014 21 I CA -0.738 60.422 61.300 -0.233 0.000 1.093 21 I CB 1.629 39.623 38.000 -0.010 0.000 1.267 21 I HN 0.480 nan 8.210 nan 0.000 0.431 22 W N 5.082 126.131 121.300 -0.418 0.000 2.390 22 W HA 0.698 5.359 4.660 0.002 0.000 0.312 22 W C 0.616 176.780 176.519 -0.591 0.000 1.123 22 W CA 0.027 57.071 57.345 -0.502 0.000 1.202 22 W CB 1.572 30.878 29.460 -0.256 0.000 1.251 22 W HN 0.614 nan 8.180 nan 0.000 0.511 23 G N 0.228 108.682 108.800 -0.577 0.000 2.428 23 G HA2 0.521 4.482 3.960 0.002 0.000 0.305 23 G HA3 0.521 4.482 3.960 0.002 0.000 0.305 23 G C -2.150 172.776 174.900 0.044 0.000 1.260 23 G CA -0.803 44.167 45.100 -0.216 0.000 0.853 23 G HN 0.257 nan 8.290 nan 0.000 0.480 24 V N 1.144 121.248 119.914 0.316 0.000 2.588 24 V HA 0.617 4.738 4.120 0.002 0.000 0.304 24 V C 0.897 177.260 176.094 0.449 0.000 1.042 24 V CA -0.100 62.428 62.300 0.381 0.000 0.877 24 V CB 1.356 33.307 31.823 0.213 0.000 0.996 24 V HN 1.285 nan 8.190 nan 0.000 0.425 25 T N 1.425 116.197 114.554 0.362 0.000 2.652 25 T HA 0.675 5.026 4.350 0.002 0.000 0.319 25 T C 0.336 175.077 174.700 0.070 0.000 1.029 25 T CA 0.251 62.408 62.100 0.094 0.000 0.990 25 T CB 1.148 69.951 68.868 -0.107 0.000 1.098 25 T HN 1.526 nan 8.240 nan 0.000 0.520 26 G N -0.856 107.949 108.800 0.007 0.000 2.387 26 G HA2 0.400 4.361 3.960 0.002 0.000 0.294 26 G HA3 0.400 4.361 3.960 0.002 0.000 0.294 26 G C -0.421 174.478 174.900 -0.002 0.000 1.509 26 G CA -0.564 44.548 45.100 0.020 0.000 0.806 26 G HN 0.482 nan 8.290 nan 0.000 0.546 27 D N 0.238 120.649 120.400 0.017 0.000 2.182 27 D HA -0.106 4.535 4.640 0.002 0.000 0.201 27 D C 2.705 179.013 176.300 0.014 0.000 0.986 27 D CA 2.001 56.010 54.000 0.014 0.000 0.847 27 D CB 0.127 40.950 40.800 0.039 0.000 0.942 27 D HN 0.407 nan 8.370 nan 0.000 0.467 28 S N -0.543 115.175 115.700 0.030 0.000 2.507 28 S HA -0.057 4.414 4.470 0.002 0.000 0.235 28 S C 1.663 176.275 174.600 0.020 0.000 0.988 28 S CA 0.389 58.609 58.200 0.033 0.000 0.944 28 S CB -0.198 63.032 63.200 0.050 0.000 0.762 28 S HN 0.252 nan 8.310 nan 0.000 0.526 29 L N 0.953 122.174 121.223 -0.003 0.000 2.700 29 L HA 0.298 4.639 4.340 0.002 0.000 0.234 29 L C 1.432 178.255 176.870 -0.078 0.000 1.156 29 L CA -0.246 54.574 54.840 -0.032 0.000 0.946 29 L CB -0.253 41.776 42.059 -0.049 0.000 1.216 29 L HN 0.122 nan 8.230 nan 0.000 0.493 30 N N 1.141 119.806 118.700 -0.058 0.000 2.069 30 N HA -0.161 4.580 4.740 0.002 0.000 0.191 30 N C 1.949 177.421 175.510 -0.063 0.000 1.031 30 N CA 1.636 54.644 53.050 -0.069 0.000 0.852 30 N CB -0.394 38.067 38.487 -0.042 0.000 1.018 30 N HN 0.359 nan 8.380 nan 0.000 0.423 31 G N 1.157 109.936 108.800 -0.036 0.000 2.491 31 G HA2 -0.231 3.730 3.960 0.002 0.000 0.218 31 G HA3 -0.231 3.730 3.960 0.002 0.000 0.218 31 G C 1.589 176.471 174.900 -0.031 0.000 1.180 31 G CA 0.829 45.916 45.100 -0.023 0.000 0.774 31 G HN 0.279 nan 8.290 nan 0.000 0.562 32 L N 1.016 122.218 121.223 -0.037 0.000 1.994 32 L HA -0.005 4.336 4.340 0.002 0.000 0.208 32 L C 3.026 179.838 176.870 -0.097 0.000 1.071 32 L CA 2.455 57.271 54.840 -0.039 0.000 0.745 32 L CB -0.755 41.297 42.059 -0.010 0.000 0.892 32 L HN 0.191 nan 8.230 nan 0.000 0.431 33 S N -0.477 115.112 115.700 -0.186 0.000 2.359 33 S HA -0.251 4.220 4.470 0.002 0.000 0.224 33 S C 1.627 176.134 174.600 -0.156 0.000 1.035 33 S CA 1.630 59.671 58.200 -0.265 0.000 1.018 33 S CB -0.593 62.403 63.200 -0.340 0.000 0.876 33 S HN 0.567 nan 8.310 nan 0.000 0.448 34 D N 1.015 121.350 120.400 -0.109 0.000 2.106 34 D HA -0.110 4.531 4.640 0.002 0.000 0.191 34 D C 2.302 178.572 176.300 -0.050 0.000 0.997 34 D CA 1.752 55.711 54.000 -0.070 0.000 0.834 34 D CB -0.089 40.682 40.800 -0.049 0.000 0.956 34 D HN 0.492 nan 8.370 nan 0.000 0.448 35 S N -0.385 115.291 115.700 -0.040 0.000 2.406 35 S HA -0.052 4.419 4.470 0.002 0.000 0.228 35 S C 2.133 176.719 174.600 -0.022 0.000 1.020 35 S CA 0.334 58.521 58.200 -0.021 0.000 0.965 35 S CB -0.482 62.715 63.200 -0.005 0.000 0.798 35 S HN 0.233 nan 8.310 nan 0.000 0.488 36 L N 1.919 123.123 121.223 -0.032 0.000 2.046 36 L HA -0.116 4.225 4.340 0.002 0.000 0.208 36 L C 2.483 179.338 176.870 -0.024 0.000 1.077 36 L CA 1.504 56.334 54.840 -0.017 0.000 0.747 36 L CB -0.871 41.188 42.059 -0.001 0.000 0.896 36 L HN 0.427 nan 8.230 nan 0.000 0.432 37 N N -0.324 118.348 118.700 -0.046 0.000 2.142 37 N HA -0.151 4.590 4.740 0.002 0.000 0.186 37 N C 1.954 177.448 175.510 -0.025 0.000 1.023 37 N CA 0.804 53.830 53.050 -0.040 0.000 0.852 37 N CB -0.017 38.437 38.487 -0.054 0.000 0.998 37 N HN 0.271 nan 8.380 nan 0.000 0.424 38 R N 0.479 120.965 120.500 -0.023 0.000 2.092 38 R HA -0.012 4.329 4.340 0.002 0.000 0.231 38 R C 2.185 178.479 176.300 -0.009 0.000 1.119 38 R CA 0.983 57.075 56.100 -0.014 0.000 0.970 38 R CB -0.150 30.143 30.300 -0.011 0.000 0.864 38 R HN 0.289 nan 8.270 nan 0.000 0.440 39 M N -0.628 118.967 119.600 -0.009 0.000 2.123 39 M HA -0.011 4.470 4.480 0.002 0.000 0.263 39 M C 0.961 177.258 176.300 -0.006 0.000 1.069 39 M CA 1.711 57.008 55.300 -0.006 0.000 1.133 39 M CB 0.134 32.730 32.600 -0.008 0.000 1.356 39 M HN 0.449 nan 8.290 nan 0.000 0.415 40 G N 0.020 108.816 108.800 -0.006 0.000 2.225 40 G HA2 -0.305 3.656 3.960 0.002 0.000 0.267 40 G HA3 -0.305 3.656 3.960 0.002 0.000 0.267 40 G C 0.490 175.387 174.900 -0.005 0.000 1.024 40 G CA 0.911 46.008 45.100 -0.005 0.000 0.784 40 G HN 0.571 nan 8.290 nan 0.000 0.507 41 T N -2.924 111.626 114.554 -0.006 0.000 3.125 41 T HA 0.439 4.790 4.350 0.002 0.000 0.252 41 T C 1.241 175.932 174.700 -0.014 0.000 0.981 41 T CA 0.311 62.406 62.100 -0.009 0.000 1.069 41 T CB 0.387 69.249 68.868 -0.009 0.000 1.091 41 T HN 0.359 nan 8.240 nan 0.000 0.460 42 I N 2.713 123.276 120.570 -0.011 0.000 2.496 42 I HA 0.286 4.457 4.170 0.002 0.000 0.285 42 I C 0.290 176.405 176.117 -0.003 0.000 1.080 42 I CA -0.397 60.895 61.300 -0.014 0.000 1.404 42 I CB 1.039 39.035 38.000 -0.006 0.000 1.403 42 I HN 0.400 nan 8.210 nan 0.000 0.539 43 E N 7.186 127.362 120.200 -0.040 0.000 2.197 43 E HA 0.076 4.426 4.350 0.002 0.000 0.281 43 E C -1.128 175.441 176.600 -0.052 0.000 0.995 43 E CA -0.733 55.640 56.400 -0.045 0.000 0.808 43 E CB 1.108 30.747 29.700 -0.102 0.000 1.093 43 E HN 0.566 nan 8.360 nan 0.000 0.394 44 W N 7.675 128.876 121.300 -0.165 0.000 2.335 44 W HA 0.198 4.859 4.660 0.002 0.000 0.306 44 W C -1.334 175.044 176.519 -0.236 0.000 1.216 44 W CA -0.806 56.434 57.345 -0.174 0.000 1.237 44 W CB 1.020 30.419 29.460 -0.101 0.000 1.243 44 W HN 0.464 nan 8.180 nan 0.000 0.493 45 M N 6.030 125.070 119.600 -0.933 0.000 2.047 45 M HA 0.065 4.546 4.480 0.002 0.000 0.342 45 M C -0.031 175.846 176.300 -0.706 0.000 1.058 45 M CA -0.297 54.503 55.300 -0.833 0.000 0.991 45 M CB 0.817 32.554 32.600 -1.439 0.000 1.474 45 M HN 0.269 nan 8.290 nan 0.000 0.419 46 S N 3.021 118.532 115.700 -0.316 0.000 2.430 46 S HA 0.495 4.966 4.470 0.002 0.000 0.289 46 S C 0.402 175.026 174.600 0.039 0.000 1.143 46 S CA -0.381 57.784 58.200 -0.057 0.000 1.067 46 S CB 0.331 63.658 63.200 0.212 0.000 0.964 46 S HN 0.763 nan 8.310 nan 0.000 0.485 47 T N 3.141 117.744 114.554 0.082 0.000 2.910 47 T HA 0.526 4.877 4.350 0.002 0.000 0.279 47 T C 1.082 175.860 174.700 0.130 0.000 0.989 47 T CA -0.892 61.286 62.100 0.131 0.000 0.968 47 T CB 0.720 69.688 68.868 0.167 0.000 1.135 47 T HN 0.434 nan 8.240 nan 0.000 0.562 48 R N -0.360 120.219 120.500 0.131 0.000 2.173 48 R HA 0.187 4.528 4.340 0.002 0.000 0.208 48 R C 0.476 176.870 176.300 0.156 0.000 1.035 48 R CA 0.655 56.831 56.100 0.128 0.000 1.004 48 R CB -0.665 29.701 30.300 0.111 0.000 0.917 48 R HN 0.764 nan 8.270 nan 0.000 0.462 49 H N 0.031 119.140 119.070 0.064 0.000 2.759 49 H HA 0.197 4.754 4.556 0.002 0.000 0.354 49 H C -0.123 175.245 175.328 0.066 0.000 1.074 49 H CA -0.278 55.792 56.048 0.037 0.000 1.226 49 H CB 1.798 31.526 29.762 -0.056 0.000 1.648 49 H HN -0.197 nan 8.280 nan 0.000 0.529 50 E N 2.406 122.730 120.200 0.205 0.000 2.265 50 E HA -0.154 4.197 4.350 0.002 0.000 0.196 50 E C 1.663 178.424 176.600 0.269 0.000 0.996 50 E CA 1.014 57.554 56.400 0.233 0.000 0.832 50 E CB 0.266 30.096 29.700 0.216 0.000 0.756 50 E HN 0.732 nan 8.360 nan 0.000 0.491 51 E N 0.309 120.785 120.200 0.460 0.000 2.085 51 E HA -0.200 4.151 4.350 0.002 0.000 0.194 51 E C 1.730 178.434 176.600 0.173 0.000 0.994 51 E CA 1.324 57.842 56.400 0.197 0.000 0.801 51 E CB 0.121 29.821 29.700 -0.001 0.000 0.743 51 E HN 0.127 nan 8.360 nan 0.000 0.453 52 V N 0.991 121.021 119.914 0.195 0.000 2.427 52 V HA -0.219 3.902 4.120 0.002 0.000 0.248 52 V C 2.404 178.536 176.094 0.063 0.000 1.051 52 V CA 1.541 63.938 62.300 0.162 0.000 1.048 52 V CB -0.652 31.232 31.823 0.102 0.000 0.666 52 V HN 0.440 nan 8.190 nan 0.000 0.456 53 A N 0.256 123.123 122.820 0.079 0.000 1.908 53 A HA -0.179 4.142 4.320 0.002 0.000 0.218 53 A C 2.436 179.950 177.584 -0.117 0.000 1.181 53 A CA 2.284 54.344 52.037 0.039 0.000 0.627 53 A CB -0.775 18.293 19.000 0.113 0.000 0.818 53 A HN 0.566 nan 8.150 nan 0.000 0.445 54 A N -1.274 121.496 122.820 -0.085 0.000 1.873 54 A HA 0.039 4.360 4.320 0.002 0.000 0.215 54 A C 1.950 179.395 177.584 -0.232 0.000 1.186 54 A CA 1.504 53.434 52.037 -0.179 0.000 0.616 54 A CB -0.755 18.124 19.000 -0.202 0.000 0.823 54 A HN 0.431 nan 8.150 nan 0.000 0.442 55 F N 0.337 120.180 119.950 -0.179 0.000 2.095 55 F HA -0.159 4.369 4.527 0.001 0.000 0.298 55 F C 2.821 178.422 175.800 -0.331 0.000 1.104 55 F CA 1.127 59.004 58.000 -0.205 0.000 1.232 55 F CB -0.661 38.238 39.000 -0.168 0.000 0.987 55 F HN 0.263 nan 8.300 nan 0.000 0.475 56 A N -0.218 122.418 122.820 -0.307 0.000 1.902 56 A HA -0.057 4.264 4.320 0.002 0.000 0.217 56 A C 2.420 179.462 177.584 -0.903 0.000 1.181 56 A CA 1.747 53.327 52.037 -0.763 0.000 0.623 56 A CB -1.357 16.805 19.000 -1.398 0.000 0.818 56 A HN 0.312 nan 8.150 nan 0.000 0.443 57 A N -0.405 121.887 122.820 -0.880 0.000 1.908 57 A HA 0.077 4.398 4.320 0.002 0.000 0.218 57 A C 2.425 179.867 177.584 -0.238 0.000 1.181 57 A CA 2.023 53.758 52.037 -0.502 0.000 0.627 57 A CB -1.445 17.410 19.000 -0.242 0.000 0.818 57 A HN 0.766 nan 8.150 nan 0.000 0.445 58 G N -0.599 108.080 108.800 -0.201 0.000 2.440 58 G HA2 -0.015 3.946 3.960 0.002 0.000 0.218 58 G HA3 -0.015 3.946 3.960 0.002 0.000 0.218 58 G C 1.718 176.567 174.900 -0.085 0.000 1.154 58 G CA 1.482 46.516 45.100 -0.110 0.000 0.767 58 G HN 0.821 nan 8.290 nan 0.000 0.552 59 A N 0.674 123.422 122.820 -0.121 0.000 1.930 59 A HA 0.009 4.330 4.320 0.002 0.000 0.217 59 A C 2.146 179.693 177.584 -0.062 0.000 1.175 59 A CA 1.957 53.941 52.037 -0.089 0.000 0.627 59 A CB -0.439 18.488 19.000 -0.121 0.000 0.815 59 A HN 0.501 nan 8.150 nan 0.000 0.443 60 E N 0.057 120.206 120.200 -0.084 0.000 2.077 60 E HA -0.141 4.210 4.350 0.002 0.000 0.193 60 E C 2.072 178.684 176.600 0.020 0.000 0.989 60 E CA 1.191 57.596 56.400 0.008 0.000 0.800 60 E CB -0.282 29.476 29.700 0.097 0.000 0.746 60 E HN 0.511 nan 8.360 nan 0.000 0.452 61 A N 0.609 123.431 122.820 0.003 0.000 1.930 61 A HA -0.228 4.093 4.320 0.002 0.000 0.217 61 A C 2.132 179.735 177.584 0.031 0.000 1.175 61 A CA 1.645 53.694 52.037 0.020 0.000 0.627 61 A CB -0.628 18.378 19.000 0.011 0.000 0.815 61 A HN 0.348 nan 8.150 nan 0.000 0.443 62 Q N -0.084 119.730 119.800 0.024 0.000 2.061 62 Q HA -0.112 4.229 4.340 0.002 0.000 0.204 62 Q C 1.816 177.848 176.000 0.054 0.000 0.984 62 Q CA 1.950 57.780 55.803 0.046 0.000 0.846 62 Q CB -0.414 28.346 28.738 0.037 0.000 0.902 62 Q HN 0.651 nan 8.270 nan 0.000 0.421 63 L N -0.385 120.860 121.223 0.036 0.000 2.095 63 L HA -0.058 4.283 4.340 0.002 0.000 0.204 63 L C 2.455 179.348 176.870 0.038 0.000 1.080 63 L CA 1.214 56.076 54.840 0.035 0.000 0.759 63 L CB -0.405 41.665 42.059 0.019 0.000 0.914 63 L HN 0.319 nan 8.230 nan 0.000 0.439 64 S N -0.806 114.916 115.700 0.038 0.000 2.470 64 S HA 0.066 4.537 4.470 0.002 0.000 0.225 64 S C 1.684 176.308 174.600 0.039 0.000 1.006 64 S CA 0.489 58.711 58.200 0.035 0.000 0.934 64 S CB 0.123 63.345 63.200 0.037 0.000 0.778 64 S HN 0.499 nan 8.310 nan 0.000 0.517 65 G N 0.459 109.287 108.800 0.048 0.000 2.155 65 G HA2 -0.244 3.716 3.960 0.002 0.000 0.257 65 G HA3 -0.244 3.716 3.960 0.002 0.000 0.257 65 G C -0.184 174.749 174.900 0.054 0.000 0.983 65 G CA 0.519 45.651 45.100 0.053 0.000 0.676 65 G HN 0.632 nan 8.290 nan 0.000 0.528 66 E N -1.397 118.833 120.200 0.050 0.000 2.359 66 E HA 0.626 4.977 4.350 0.002 0.000 0.266 66 E C -0.136 176.487 176.600 0.039 0.000 0.920 66 E CA -1.295 55.137 56.400 0.054 0.000 0.788 66 E CB 1.715 31.445 29.700 0.050 0.000 1.279 66 E HN 0.189 nan 8.360 nan 0.000 0.438 67 L N 1.961 123.198 121.223 0.022 0.000 2.601 67 L HA 0.208 4.549 4.340 0.002 0.000 0.277 67 L C -0.725 176.141 176.870 -0.006 0.000 1.219 67 L CA 0.799 55.630 54.840 -0.016 0.000 0.915 67 L CB -0.109 41.894 42.059 -0.094 0.000 1.160 67 L HN 0.580 nan 8.230 nan 0.000 0.494 68 A N 4.813 127.636 122.820 0.004 0.000 2.350 68 A HA 0.880 5.201 4.320 0.002 0.000 0.318 68 A C -1.195 176.403 177.584 0.023 0.000 1.132 68 A CA -0.597 51.463 52.037 0.038 0.000 0.811 68 A CB 1.729 20.760 19.000 0.052 0.000 1.313 68 A HN 0.548 nan 8.150 nan 0.000 0.454 69 V N -0.013 119.946 119.914 0.075 0.000 2.760 69 V HA 0.556 4.677 4.120 0.002 0.000 0.309 69 V C -0.155 175.996 176.094 0.096 0.000 1.077 69 V CA -0.568 61.757 62.300 0.042 0.000 0.910 69 V CB 1.111 32.940 31.823 0.009 0.000 1.008 69 V HN 1.460 nan 8.190 nan 0.000 0.424 70 C N 2.023 121.343 119.300 0.033 0.000 3.044 70 C HA 1.078 5.539 4.460 0.002 0.000 0.315 70 C C -0.055 174.944 174.990 0.016 0.000 1.320 70 C CA -0.532 58.507 59.018 0.034 0.000 1.582 70 C CB 1.190 28.935 27.740 0.008 0.000 2.039 70 C HN 1.472 nan 8.230 nan 0.000 0.466 71 A N 0.120 122.964 122.820 0.040 0.000 2.572 71 A HA 1.006 5.327 4.320 0.002 0.000 0.295 71 A C -0.485 177.189 177.584 0.149 0.000 1.072 71 A CA 0.237 52.343 52.037 0.116 0.000 0.691 71 A CB 1.367 20.525 19.000 0.263 0.000 1.291 71 A HN 2.439 nan 8.150 nan 0.000 0.404 72 G N 0.170 109.050 108.800 0.133 0.000 2.667 72 G HA2 0.640 4.601 3.960 0.002 0.000 0.298 72 G HA3 0.640 4.601 3.960 0.002 0.000 0.298 72 G C -0.090 174.883 174.900 0.123 0.000 1.377 72 G CA 0.249 45.433 45.100 0.139 0.000 0.964 72 G HN 1.553 nan 8.290 nan 0.000 0.493 73 S N -0.924 114.840 115.700 0.108 0.000 2.626 73 S HA 0.417 4.888 4.470 0.002 0.000 0.257 73 S C 1.183 175.818 174.600 0.058 0.000 1.288 73 S CA -0.037 58.208 58.200 0.075 0.000 0.980 73 S CB 0.170 63.403 63.200 0.055 0.000 0.975 73 S HN 1.556 nan 8.310 nan 0.000 0.577 74 C N -0.126 119.203 119.300 0.049 0.000 2.700 74 C HA 0.727 5.188 4.460 0.002 0.000 0.397 74 C C 1.844 176.833 174.990 -0.002 0.000 1.301 74 C CA 0.002 59.058 59.018 0.063 0.000 2.219 74 C CB -0.978 26.806 27.740 0.072 0.000 2.699 74 C HN 1.811 nan 8.230 nan 0.000 0.669 75 G N 3.308 112.122 108.800 0.023 0.000 2.602 75 G HA2 -0.242 3.719 3.960 0.002 0.000 0.310 75 G HA3 -0.242 3.719 3.960 0.002 0.000 0.310 75 G C -1.159 173.694 174.900 -0.077 0.000 1.183 75 G CA 0.565 45.636 45.100 -0.048 0.000 0.979 75 G HN 0.606 nan 8.290 nan 0.000 0.545 76 P HA -0.019 nan 4.420 nan 0.000 0.218 76 P C 1.996 179.120 177.300 -0.294 0.000 1.148 76 P CA 2.617 65.561 63.100 -0.260 0.000 0.822 76 P CB -0.713 30.803 31.700 -0.307 0.000 0.784 77 G N 1.254 109.965 108.800 -0.149 0.000 2.484 77 G HA2 -0.302 3.659 3.960 0.002 0.000 0.215 77 G HA3 -0.302 3.659 3.960 0.002 0.000 0.215 77 G C 1.392 176.319 174.900 0.046 0.000 1.219 77 G CA 1.311 46.379 45.100 -0.054 0.000 0.791 77 G HN 0.436 nan 8.290 nan 0.000 0.550 78 N N 0.251 119.004 118.700 0.087 0.000 2.244 78 N HA -0.009 4.732 4.740 0.002 0.000 0.183 78 N C 1.967 177.658 175.510 0.300 0.000 1.016 78 N CA 1.141 54.294 53.050 0.171 0.000 0.866 78 N CB -0.444 38.144 38.487 0.168 0.000 0.980 78 N HN 0.264 nan 8.380 nan 0.000 0.430 79 L N 0.828 122.162 121.223 0.186 0.000 2.079 79 L HA -0.138 4.203 4.340 0.002 0.000 0.210 79 L C 1.853 178.879 176.870 0.260 0.000 1.081 79 L CA 1.812 56.749 54.840 0.161 0.000 0.752 79 L CB -1.101 40.965 42.059 0.011 0.000 0.896 79 L HN 0.366 nan 8.230 nan 0.000 0.433 80 H N -1.393 117.759 119.070 0.138 0.000 2.489 80 H HA -0.122 4.435 4.556 0.002 0.000 0.295 80 H C 2.064 177.520 175.328 0.212 0.000 1.082 80 H CA 0.929 57.084 56.048 0.177 0.000 1.295 80 H CB 0.050 29.835 29.762 0.039 0.000 1.380 80 H HN 0.362 nan 8.280 nan 0.000 0.548 81 L N 0.032 121.436 121.223 0.302 0.000 2.291 81 L HA -0.117 4.224 4.340 0.002 0.000 0.214 81 L C 2.385 179.355 176.870 0.167 0.000 1.120 81 L CA 0.361 55.304 54.840 0.172 0.000 0.799 81 L CB -0.117 41.982 42.059 0.067 0.000 0.925 81 L HN 0.340 nan 8.230 nan 0.000 0.446 82 I N 0.620 121.381 120.570 0.318 0.000 2.163 82 I HA -0.369 3.802 4.170 0.002 0.000 0.243 82 I C 2.332 178.595 176.117 0.244 0.000 1.085 82 I CA 1.697 63.225 61.300 0.379 0.000 1.347 82 I CB 0.035 38.221 38.000 0.309 0.000 1.044 82 I HN 0.375 nan 8.210 nan 0.000 0.408 83 N N 0.692 119.472 118.700 0.133 0.000 2.166 83 N HA -0.125 4.616 4.740 0.002 0.000 0.186 83 N C 1.786 177.163 175.510 -0.223 0.000 1.019 83 N CA 1.658 54.746 53.050 0.063 0.000 0.856 83 N CB -0.416 38.125 38.487 0.089 0.000 0.993 83 N HN 0.416 nan 8.380 nan 0.000 0.426 84 G N 0.150 108.682 108.800 -0.447 0.000 2.403 84 G HA2 -0.112 3.849 3.960 0.002 0.000 0.216 84 G HA3 -0.112 3.849 3.960 0.002 0.000 0.216 84 G C 1.498 176.091 174.900 -0.511 0.000 1.154 84 G CA 0.438 44.973 45.100 -0.941 0.000 0.784 84 G HN 0.307 nan 8.290 nan 0.000 0.538 85 L N -0.850 120.216 121.223 -0.261 0.000 2.093 85 L HA 0.059 4.400 4.340 0.002 0.000 0.208 85 L C 2.613 179.333 176.870 -0.251 0.000 1.085 85 L CA 0.558 55.262 54.840 -0.226 0.000 0.755 85 L CB -0.418 41.523 42.059 -0.197 0.000 0.904 85 L HN 0.110 nan 8.230 nan 0.000 0.435 86 F N 0.824 120.567 119.950 -0.344 0.000 2.126 86 F HA -0.303 4.225 4.527 0.002 0.000 0.299 86 F C 2.345 177.845 175.800 -0.499 0.000 1.096 86 F CA 2.094 59.790 58.000 -0.506 0.000 1.255 86 F CB -0.335 38.064 39.000 -1.002 0.000 0.997 86 F HN 0.176 nan 8.300 nan 0.000 0.479 87 D N -0.695 119.521 120.400 -0.306 0.000 2.097 87 D HA -0.191 4.450 4.640 0.002 0.000 0.195 87 D C 2.248 178.486 176.300 -0.103 0.000 0.989 87 D CA 1.687 55.620 54.000 -0.111 0.000 0.827 87 D CB -0.322 40.450 40.800 -0.047 0.000 0.966 87 D HN 0.249 nan 8.370 nan 0.000 0.456 88 C N -0.466 118.742 119.300 -0.153 0.000 2.413 88 C HA -0.119 4.341 4.460 0.002 0.000 0.276 88 C C 2.545 177.487 174.990 -0.081 0.000 1.236 88 C CA 1.142 60.095 59.018 -0.108 0.000 1.735 88 C CB -1.458 26.209 27.740 -0.123 0.000 2.031 88 C HN 0.514 nan 8.230 nan 0.000 0.474 89 H N 0.680 119.624 119.070 -0.211 0.000 2.357 89 H HA -0.015 4.542 4.556 0.001 0.000 0.301 89 H C 2.430 177.656 175.328 -0.170 0.000 1.082 89 H CA 1.465 57.381 56.048 -0.221 0.000 1.342 89 H CB -0.093 29.470 29.762 -0.332 0.000 1.389 89 H HN 0.173 nan 8.280 nan 0.000 0.511 90 R N 0.264 120.681 120.500 -0.139 0.000 2.148 90 R HA -0.024 4.317 4.340 0.002 0.000 0.227 90 R C 1.072 177.108 176.300 -0.440 0.000 1.103 90 R CA 0.780 56.768 56.100 -0.188 0.000 0.983 90 R CB -0.264 30.045 30.300 0.014 0.000 0.874 90 R HN 0.439 nan 8.270 nan 0.000 0.451 91 N N 0.460 118.967 118.700 -0.321 0.000 2.461 91 N HA -0.048 4.693 4.740 0.002 0.000 0.188 91 N C -0.529 174.783 175.510 -0.329 0.000 1.134 91 N CA 0.235 53.093 53.050 -0.320 0.000 0.878 91 N CB -0.190 38.234 38.487 -0.104 0.000 0.972 91 N HN 0.400 nan 8.380 nan 0.000 0.456 92 H N -2.149 116.892 119.070 -0.049 0.000 2.756 92 H HA -0.111 4.446 4.556 0.001 0.000 0.315 92 H C -0.365 174.969 175.328 0.010 0.000 1.210 92 H CA 0.235 56.261 56.048 -0.037 0.000 1.150 92 H CB -2.185 27.579 29.762 0.003 0.000 1.463 92 H HN 0.044 nan 8.280 nan 0.000 0.427 93 V N -2.119 117.835 119.914 0.066 0.000 2.715 93 V HA 0.634 4.755 4.120 0.002 0.000 0.310 93 V C -2.286 173.844 176.094 0.059 0.000 1.054 93 V CA -2.644 59.694 62.300 0.063 0.000 0.928 93 V CB 2.388 34.229 31.823 0.029 0.000 1.007 93 V HN -0.016 nan 8.190 nan 0.000 0.437 94 P HA 0.315 nan 4.420 nan 0.000 0.274 94 P C -0.761 176.553 177.300 0.023 0.000 1.291 94 P CA 0.095 63.232 63.100 0.061 0.000 0.815 94 P CB 1.089 32.824 31.700 0.059 0.000 0.897 95 V N 5.566 125.489 119.914 0.014 0.000 2.623 95 V HA 0.271 4.392 4.120 0.002 0.000 0.304 95 V C -0.082 175.990 176.094 -0.037 0.000 1.054 95 V CA -0.865 61.420 62.300 -0.023 0.000 0.882 95 V CB 2.302 34.094 31.823 -0.053 0.000 1.002 95 V HN 0.347 nan 8.190 nan 0.000 0.424 96 L N 4.774 125.967 121.223 -0.049 0.000 2.282 96 L HA 0.887 5.228 4.340 0.002 0.000 0.288 96 L C 0.272 177.097 176.870 -0.075 0.000 1.033 96 L CA 0.060 54.864 54.840 -0.060 0.000 0.807 96 L CB 1.227 43.243 42.059 -0.071 0.000 1.209 96 L HN 0.782 nan 8.230 nan 0.000 0.423 97 A N 6.561 129.312 122.820 -0.114 0.000 2.271 97 A HA 0.659 4.980 4.320 0.002 0.000 0.317 97 A C -0.510 177.004 177.584 -0.116 0.000 1.245 97 A CA -0.469 51.477 52.037 -0.152 0.000 0.857 97 A CB 0.171 18.988 19.000 -0.304 0.000 1.175 97 A HN 0.714 nan 8.150 nan 0.000 0.512 98 I N 2.767 123.305 120.570 -0.054 0.000 2.291 98 I HA 0.366 4.537 4.170 0.002 0.000 0.290 98 I C 0.693 176.802 176.117 -0.013 0.000 1.050 98 I CA 0.024 61.315 61.300 -0.014 0.000 1.245 98 I CB 1.480 39.504 38.000 0.038 0.000 1.405 98 I HN 0.678 nan 8.210 nan 0.000 0.478 99 A N 6.263 129.061 122.820 -0.036 0.000 2.341 99 A HA 0.742 5.063 4.320 0.002 0.000 0.326 99 A C 0.485 178.100 177.584 0.053 0.000 1.402 99 A CA -0.497 51.538 52.037 -0.003 0.000 0.957 99 A CB 0.208 19.192 19.000 -0.026 0.000 1.151 99 A HN 0.774 nan 8.150 nan 0.000 0.533 100 A N 2.274 125.142 122.820 0.080 0.000 2.466 100 A HA 0.507 4.828 4.320 0.002 0.000 0.238 100 A C 0.136 177.816 177.584 0.159 0.000 1.074 100 A CA 0.292 52.391 52.037 0.103 0.000 0.774 100 A CB 0.008 19.058 19.000 0.085 0.000 1.015 100 A HN 1.038 nan 8.150 nan 0.000 0.498 101 H N 0.019 119.102 119.070 0.021 0.000 2.949 101 H HA 0.595 5.152 4.556 0.002 0.000 0.356 101 H C 0.082 175.414 175.328 0.006 0.000 1.212 101 H CA -0.751 55.301 56.048 0.008 0.000 1.136 101 H CB 0.963 30.725 29.762 -0.001 0.000 1.869 101 H HN 0.734 nan 8.280 nan 0.000 0.556 102 I N 0.044 120.429 120.570 -0.307 0.000 3.194 102 I HA 0.349 4.520 4.170 0.002 0.000 0.283 102 I C -2.123 173.829 176.117 -0.274 0.000 1.199 102 I CA -1.991 59.179 61.300 -0.216 0.000 1.328 102 I CB 0.036 37.937 38.000 -0.164 0.000 1.404 102 I HN 0.350 nan 8.210 nan 0.000 0.618 103 P HA 0.016 nan 4.420 nan 0.000 0.265 103 P C 0.503 177.655 177.300 -0.246 0.000 1.193 103 P CA 0.003 62.989 63.100 -0.190 0.000 0.765 103 P CB 0.856 32.442 31.700 -0.190 0.000 0.823 104 S N 1.468 117.065 115.700 -0.171 0.000 2.419 104 S HA -0.173 4.298 4.470 0.002 0.000 0.233 104 S C 1.749 176.262 174.600 -0.146 0.000 1.016 104 S CA 1.452 59.563 58.200 -0.148 0.000 0.974 104 S CB -1.319 61.838 63.200 -0.072 0.000 0.786 104 S HN 0.518 nan 8.310 nan 0.000 0.492 105 S N 1.571 117.178 115.700 -0.155 0.000 2.447 105 S HA -0.000 4.471 4.470 0.002 0.000 0.233 105 S C 1.410 175.897 174.600 -0.188 0.000 1.006 105 S CA 0.679 58.793 58.200 -0.143 0.000 0.957 105 S CB -0.338 62.784 63.200 -0.129 0.000 0.773 105 S HN 0.495 nan 8.310 nan 0.000 0.507 106 E N 0.847 120.866 120.200 -0.301 0.000 2.474 106 E HA 0.348 4.699 4.350 0.002 0.000 0.194 106 E C 0.376 176.858 176.600 -0.196 0.000 1.041 106 E CA -0.256 55.923 56.400 -0.369 0.000 0.874 106 E CB -0.206 28.922 29.700 -0.954 0.000 0.914 106 E HN 0.614 nan 8.360 nan 0.000 0.498 107 I N 1.015 121.482 120.570 -0.171 0.000 2.710 107 I HA -0.013 4.158 4.170 0.002 0.000 0.286 107 I C 1.427 177.534 176.117 -0.017 0.000 1.181 107 I CA 1.207 62.443 61.300 -0.108 0.000 1.430 107 I CB 0.374 38.315 38.000 -0.098 0.000 1.367 107 I HN 0.277 nan 8.210 nan 0.000 0.577 108 G N 3.842 112.667 108.800 0.042 0.000 2.157 108 G HA2 -0.286 3.674 3.960 0.002 0.000 0.248 108 G HA3 -0.286 3.674 3.960 0.002 0.000 0.248 108 G C 0.668 175.614 174.900 0.077 0.000 0.979 108 G CA 0.447 45.603 45.100 0.093 0.000 0.650 108 G HN 0.767 nan 8.290 nan 0.000 0.529 109 S N -0.770 114.976 115.700 0.076 0.000 2.559 109 S HA 0.489 4.960 4.470 0.002 0.000 0.226 109 S C 1.695 176.364 174.600 0.114 0.000 1.000 109 S CA 1.048 59.299 58.200 0.084 0.000 0.948 109 S CB 0.788 64.032 63.200 0.074 0.000 0.870 109 S HN 2.273 nan 8.310 nan 0.000 0.497 110 G N 1.216 110.093 108.800 0.129 0.000 2.291 110 G HA2 -0.280 3.681 3.960 0.002 0.000 0.271 110 G HA3 -0.280 3.681 3.960 0.002 0.000 0.271 110 G C -0.322 174.675 174.900 0.162 0.000 1.099 110 G CA 0.014 45.189 45.100 0.125 0.000 0.919 110 G HN 0.614 nan 8.290 nan 0.000 0.496 111 Y N -0.237 120.085 120.300 0.037 0.000 2.299 111 Y HA 0.592 5.143 4.550 0.002 0.000 0.335 111 Y C 0.862 176.825 175.900 0.105 0.000 1.287 111 Y CA -1.577 56.560 58.100 0.061 0.000 1.424 111 Y CB 0.323 38.798 38.460 0.025 0.000 1.326 111 Y HN 0.414 nan 8.280 nan 0.000 0.567 112 F N 4.588 124.043 119.950 -0.825 0.000 2.579 112 F HA -0.060 4.468 4.527 0.002 0.000 0.397 112 F C 0.865 176.514 175.800 -0.251 0.000 1.027 112 F CA 0.873 58.530 58.000 -0.572 0.000 1.217 112 F CB -0.060 38.468 39.000 -0.787 0.000 0.986 112 F HN 0.779 nan 8.300 nan 0.000 0.551 113 Q N 0.881 120.324 119.800 -0.594 0.000 2.416 113 Q HA -0.335 4.006 4.340 0.002 0.000 0.235 113 Q C 0.217 176.123 176.000 -0.156 0.000 0.773 113 Q CA 1.310 56.828 55.803 -0.476 0.000 1.286 113 Q CB -1.583 26.769 28.738 -0.644 0.000 1.556 113 Q HN 0.853 nan 8.270 nan 0.000 0.650 114 E N 1.560 121.735 120.200 -0.042 0.000 2.417 114 E HA 0.144 4.495 4.350 0.002 0.000 0.261 114 E C 0.238 176.861 176.600 0.039 0.000 1.000 114 E CA 1.074 57.494 56.400 0.033 0.000 0.919 114 E CB 0.583 30.330 29.700 0.078 0.000 0.955 114 E HN 0.278 nan 8.360 nan 0.000 0.455 115 T N 1.484 116.076 114.554 0.064 0.000 2.716 115 T HA 0.376 4.727 4.350 0.002 0.000 0.286 115 T C -0.838 173.869 174.700 0.012 0.000 1.052 115 T CA -0.934 61.216 62.100 0.083 0.000 1.024 115 T CB 0.996 69.881 68.868 0.028 0.000 1.349 115 T HN 0.488 nan 8.240 nan 0.000 0.525 116 H N 0.791 119.854 119.070 -0.011 0.000 2.418 116 H HA 0.404 4.961 4.556 0.002 0.000 0.238 116 H C -2.187 173.058 175.328 -0.139 0.000 1.403 116 H CA -1.806 54.206 56.048 -0.061 0.000 1.419 116 H CB 1.137 30.883 29.762 -0.027 0.000 1.463 116 H HN 0.398 nan 8.280 nan 0.000 0.515 117 P HA -0.216 nan 4.420 nan 0.000 0.218 117 P C 1.675 179.011 177.300 0.060 0.000 1.148 117 P CA 0.974 64.058 63.100 -0.027 0.000 0.822 117 P CB 0.434 32.180 31.700 0.077 0.000 0.784 118 Q N 0.182 119.973 119.800 -0.015 0.000 2.364 118 Q HA -0.149 4.192 4.340 0.002 0.000 0.207 118 Q C 1.283 177.281 176.000 -0.003 0.000 0.970 118 Q CA 1.584 57.388 55.803 0.000 0.000 0.888 118 Q CB -0.748 27.971 28.738 -0.033 0.000 0.951 118 Q HN 0.368 nan 8.270 nan 0.000 0.469 119 E N 0.611 120.807 120.200 -0.007 0.000 2.132 119 E HA 0.115 4.466 4.350 0.002 0.000 0.193 119 E C 2.244 178.794 176.600 -0.083 0.000 0.951 119 E CA 0.230 56.609 56.400 -0.036 0.000 0.843 119 E CB 0.052 29.731 29.700 -0.035 0.000 0.807 119 E HN 0.166 nan 8.360 nan 0.000 0.467 120 L N 0.206 121.328 121.223 -0.169 0.000 2.043 120 L HA -0.177 4.163 4.340 0.002 0.000 0.212 120 L C 1.620 178.280 176.870 -0.350 0.000 1.075 120 L CA 1.185 55.827 54.840 -0.330 0.000 0.752 120 L CB -0.235 41.467 42.059 -0.595 0.000 0.891 120 L HN 0.125 nan 8.230 nan 0.000 0.432 121 F N -1.026 118.879 119.950 -0.076 0.000 2.732 121 F HA 0.101 4.629 4.527 0.002 0.000 0.303 121 F C 2.193 177.870 175.800 -0.204 0.000 1.110 121 F CA -0.119 57.794 58.000 -0.145 0.000 1.355 121 F CB -0.396 38.513 39.000 -0.152 0.000 1.081 121 F HN -0.110 nan 8.300 nan 0.000 0.565 122 R N 0.601 121.086 120.500 -0.026 0.000 2.083 122 R HA -0.220 4.121 4.340 0.002 0.000 0.237 122 R C 2.095 178.316 176.300 -0.131 0.000 1.137 122 R CA 1.702 57.759 56.100 -0.071 0.000 0.951 122 R CB -0.598 29.674 30.300 -0.047 0.000 0.851 122 R HN 0.403 nan 8.270 nan 0.000 0.434 123 E N 0.414 120.543 120.200 -0.119 0.000 2.150 123 E HA -0.139 4.212 4.350 0.002 0.000 0.193 123 E C 0.901 177.238 176.600 -0.438 0.000 0.985 123 E CA 1.187 57.507 56.400 -0.134 0.000 0.814 123 E CB 0.121 29.873 29.700 0.086 0.000 0.752 123 E HN 0.477 nan 8.360 nan 0.000 0.466 124 C N 0.876 119.726 119.300 -0.749 0.000 2.336 124 C HA 0.574 5.035 4.460 0.002 0.000 0.332 124 C C 0.262 174.623 174.990 -1.048 0.000 1.375 124 C CA -0.464 57.885 59.018 -1.114 0.000 1.785 124 C CB -1.704 25.045 27.740 -1.652 0.000 2.407 124 C HN 0.188 nan 8.230 nan 0.000 0.562 125 S N -1.793 113.271 115.700 -1.060 0.000 2.588 125 S HA 0.471 4.942 4.470 0.002 0.000 0.269 125 S C -0.191 174.079 174.600 -0.550 0.000 1.157 125 S CA -0.415 57.246 58.200 -0.899 0.000 0.824 125 S CB 0.706 63.687 63.200 -0.366 0.000 1.126 125 S HN 0.366 nan 8.310 nan 0.000 0.464 126 H N -0.445 118.579 119.070 -0.076 0.000 2.547 126 H HA 0.355 4.912 4.556 0.001 0.000 0.272 126 H C -0.683 174.732 175.328 0.145 0.000 0.971 126 H CA 0.939 57.061 56.048 0.123 0.000 1.245 126 H CB 0.240 30.122 29.762 0.200 0.000 1.440 126 H HN 0.660 nan 8.280 nan 0.000 0.540 127 Y N -0.444 119.901 120.300 0.075 0.000 2.436 127 Y HA 0.367 4.918 4.550 0.002 0.000 0.327 127 Y C -1.644 174.252 175.900 -0.006 0.000 1.138 127 Y CA -1.370 56.756 58.100 0.043 0.000 1.042 127 Y CB 1.389 39.886 38.460 0.062 0.000 1.302 127 Y HN -0.012 nan 8.280 nan 0.000 0.439 128 C N 7.028 125.999 119.300 -0.549 0.000 2.928 128 C HA 0.674 5.135 4.460 0.002 0.000 0.396 128 C C -2.004 172.750 174.990 -0.394 0.000 1.052 128 C CA -0.094 58.734 59.018 -0.316 0.000 1.251 128 C CB 0.234 27.890 27.740 -0.140 0.000 1.684 128 C HN 0.870 nan 8.230 nan 0.000 0.501 129 E N 3.284 123.311 120.200 -0.290 0.000 2.390 129 E HA 0.406 4.757 4.350 0.002 0.000 0.277 129 E C -1.502 175.067 176.600 -0.053 0.000 0.939 129 E CA -0.710 55.576 56.400 -0.190 0.000 0.769 129 E CB 2.298 31.865 29.700 -0.222 0.000 1.251 129 E HN 0.631 nan 8.360 nan 0.000 0.450 130 L N 1.605 122.813 121.223 -0.026 0.000 2.276 130 L HA 0.263 4.604 4.340 0.002 0.000 0.286 130 L C -0.832 176.061 176.870 0.039 0.000 1.061 130 L CA -0.471 54.376 54.840 0.011 0.000 0.807 130 L CB 1.194 43.267 42.059 0.022 0.000 1.177 130 L HN 0.284 nan 8.230 nan 0.000 0.429 131 V N 5.971 125.918 119.914 0.055 0.000 2.322 131 V HA 0.183 4.304 4.120 0.002 0.000 0.258 131 V C 1.082 177.207 176.094 0.052 0.000 1.074 131 V CA 0.187 62.521 62.300 0.057 0.000 0.909 131 V CB 0.064 31.924 31.823 0.063 0.000 1.090 131 V HN 1.030 nan 8.190 nan 0.000 0.486 132 S N 2.259 117.984 115.700 0.042 0.000 2.446 132 S HA 0.013 4.484 4.470 0.002 0.000 0.225 132 S C 0.970 175.581 174.600 0.018 0.000 1.016 132 S CA 0.586 58.805 58.200 0.032 0.000 0.943 132 S CB 0.244 63.460 63.200 0.027 0.000 0.786 132 S HN 0.687 nan 8.310 nan 0.000 0.508 133 S N 0.573 116.283 115.700 0.017 0.000 2.521 133 S HA 0.453 4.924 4.470 0.002 0.000 0.295 133 S C -2.517 172.083 174.600 -0.001 0.000 1.098 133 S CA -1.796 56.407 58.200 0.005 0.000 0.999 133 S CB 1.559 64.761 63.200 0.004 0.000 1.034 133 S HN -0.171 nan 8.310 nan 0.000 0.483 134 P HA -0.091 nan 4.420 nan 0.000 0.217 134 P C 0.971 178.240 177.300 -0.051 0.000 1.148 134 P CA 0.987 64.069 63.100 -0.029 0.000 0.828 134 P CB 0.160 31.840 31.700 -0.033 0.000 0.783 135 E N -0.384 119.793 120.200 -0.037 0.000 2.338 135 E HA -0.163 4.188 4.350 0.002 0.000 0.197 135 E C 1.894 178.475 176.600 -0.032 0.000 1.007 135 E CA 0.885 57.260 56.400 -0.043 0.000 0.849 135 E CB -0.351 29.334 29.700 -0.025 0.000 0.774 135 E HN 0.514 nan 8.360 nan 0.000 0.506 136 Q N 0.016 119.809 119.800 -0.011 0.000 2.172 136 Q HA -0.075 4.266 4.340 0.002 0.000 0.200 136 Q C 2.147 178.157 176.000 0.016 0.000 0.964 136 Q CA 0.417 56.230 55.803 0.015 0.000 0.855 136 Q CB -0.090 28.672 28.738 0.039 0.000 0.918 136 Q HN 0.148 nan 8.270 nan 0.000 0.444 137 I N 1.369 121.930 120.570 -0.016 0.000 2.264 137 I HA -0.173 3.998 4.170 0.002 0.000 0.248 137 I C -1.183 174.963 176.117 0.048 0.000 1.111 137 I CA 1.214 62.525 61.300 0.018 0.000 1.382 137 I CB -0.610 37.394 38.000 0.007 0.000 1.060 137 I HN 0.074 nan 8.210 nan 0.000 0.418 138 P HA -0.140 nan 4.420 nan 0.000 0.216 138 P C 1.494 178.861 177.300 0.111 0.000 1.153 138 P CA 1.415 64.554 63.100 0.064 0.000 0.848 138 P CB 0.006 31.688 31.700 -0.030 0.000 0.787 139 Q N -0.725 119.114 119.800 0.065 0.000 2.049 139 Q HA -0.072 4.269 4.340 0.002 0.000 0.198 139 Q C 2.215 178.254 176.000 0.065 0.000 0.971 139 Q CA 1.169 57.010 55.803 0.064 0.000 0.833 139 Q CB -1.560 27.211 28.738 0.055 0.000 0.896 139 Q HN 0.022 nan 8.270 nan 0.000 0.434 140 V N 0.651 120.625 119.914 0.100 0.000 2.287 140 V HA -0.245 3.876 4.120 0.002 0.000 0.248 140 V C 2.079 178.205 176.094 0.053 0.000 1.053 140 V CA 1.678 64.066 62.300 0.146 0.000 1.027 140 V CB -0.569 31.374 31.823 0.201 0.000 0.646 140 V HN 0.306 nan 8.190 nan 0.000 0.447 141 L N 0.520 121.798 121.223 0.091 0.000 2.056 141 L HA -0.030 4.311 4.340 0.002 0.000 0.207 141 L C 2.433 179.321 176.870 0.030 0.000 1.078 141 L CA 2.237 57.115 54.840 0.064 0.000 0.749 141 L CB -0.923 41.219 42.059 0.139 0.000 0.901 141 L HN 0.225 nan 8.230 nan 0.000 0.433 142 A N -0.224 122.655 122.820 0.098 0.000 1.877 142 A HA -0.195 4.126 4.320 0.002 0.000 0.216 142 A C 2.251 179.873 177.584 0.063 0.000 1.186 142 A CA 2.232 54.373 52.037 0.174 0.000 0.620 142 A CB -0.856 18.242 19.000 0.162 0.000 0.822 142 A HN 0.497 nan 8.150 nan 0.000 0.443 143 I N -0.388 120.112 120.570 -0.116 0.000 2.202 143 I HA -0.219 3.952 4.170 0.002 0.000 0.242 143 I C 2.996 178.840 176.117 -0.456 0.000 1.091 143 I CA 0.906 62.032 61.300 -0.290 0.000 1.368 143 I CB -0.435 37.296 38.000 -0.449 0.000 1.058 143 I HN 0.341 nan 8.210 nan 0.000 0.410 144 A N 0.922 123.369 122.820 -0.622 0.000 1.873 144 A HA -0.280 4.041 4.320 0.002 0.000 0.218 144 A C 2.363 179.863 177.584 -0.138 0.000 1.193 144 A CA 2.155 53.966 52.037 -0.376 0.000 0.629 144 A CB -0.709 18.216 19.000 -0.124 0.000 0.826 144 A HN 0.364 nan 8.150 nan 0.000 0.447 145 M N -2.198 117.332 119.600 -0.117 0.000 2.132 145 M HA -0.085 4.396 4.480 0.002 0.000 0.263 145 M C 2.409 178.736 176.300 0.045 0.000 1.065 145 M CA 1.762 56.972 55.300 -0.151 0.000 1.122 145 M CB -0.192 32.110 32.600 -0.497 0.000 1.365 145 M HN 0.372 nan 8.290 nan 0.000 0.411 146 R N 0.629 121.252 120.500 0.205 0.000 2.081 146 R HA -0.093 4.248 4.340 0.002 0.000 0.235 146 R C 1.990 178.346 176.300 0.093 0.000 1.131 146 R CA 1.593 57.837 56.100 0.240 0.000 0.960 146 R CB -0.016 30.383 30.300 0.164 0.000 0.856 146 R HN 0.208 nan 8.270 nan 0.000 0.436 147 K N -0.629 119.784 120.400 0.021 0.000 2.057 147 K HA -0.057 4.264 4.320 0.002 0.000 0.206 147 K C 2.040 178.684 176.600 0.073 0.000 1.050 147 K CA 1.303 57.595 56.287 0.008 0.000 0.935 147 K CB -0.153 32.353 32.500 0.011 0.000 0.715 147 K HN 0.216 nan 8.250 nan 0.000 0.439 148 A N 0.847 123.727 122.820 0.101 0.000 1.883 148 A HA -0.161 4.160 4.320 0.002 0.000 0.217 148 A C 2.344 179.996 177.584 0.114 0.000 1.186 148 A CA 1.724 53.843 52.037 0.136 0.000 0.624 148 A CB -0.714 18.323 19.000 0.061 0.000 0.822 148 A HN 0.087 nan 8.150 nan 0.000 0.444 149 V N -0.427 119.542 119.914 0.092 0.000 2.283 149 V HA -0.167 3.954 4.120 0.002 0.000 0.243 149 V C 2.522 178.672 176.094 0.094 0.000 1.039 149 V CA 1.879 64.241 62.300 0.104 0.000 1.016 149 V CB -0.623 31.292 31.823 0.153 0.000 0.650 149 V HN 0.538 nan 8.190 nan 0.000 0.449 150 L N -0.287 120.983 121.223 0.078 0.000 2.209 150 L HA -0.004 4.337 4.340 0.002 0.000 0.207 150 L C 1.940 178.808 176.870 -0.003 0.000 1.094 150 L CA 1.382 56.248 54.840 0.042 0.000 0.790 150 L CB -0.448 41.632 42.059 0.035 0.000 0.932 150 L HN 0.381 nan 8.230 nan 0.000 0.447 151 N N -0.117 118.555 118.700 -0.047 0.000 2.412 151 N HA 0.056 4.797 4.740 0.002 0.000 0.184 151 N C -0.494 175.023 175.510 0.012 0.000 1.101 151 N CA -0.165 52.790 53.050 -0.160 0.000 0.881 151 N CB 0.293 38.452 38.487 -0.547 0.000 0.969 151 N HN 0.058 nan 8.380 nan 0.000 0.459 152 R N 0.073 120.644 120.500 0.117 0.000 2.983 152 R HA -0.127 4.214 4.340 0.002 0.000 0.272 152 R C -0.282 176.189 176.300 0.285 0.000 0.926 152 R CA 0.409 56.614 56.100 0.176 0.000 0.667 152 R CB -1.945 28.427 30.300 0.119 0.000 1.540 152 R HN 0.482 nan 8.270 nan 0.000 0.467 153 G N -1.016 107.961 108.800 0.295 0.000 2.348 153 G HA2 0.410 4.371 3.960 0.002 0.000 0.296 153 G HA3 0.410 4.371 3.960 0.002 0.000 0.296 153 G C -1.126 173.905 174.900 0.218 0.000 1.258 153 G CA -0.474 44.739 45.100 0.189 0.000 0.868 153 G HN 0.129 nan 8.290 nan 0.000 0.488 154 V N 0.768 120.814 119.914 0.220 0.000 2.481 154 V HA 0.674 4.795 4.120 0.002 0.000 0.286 154 V C 0.128 176.223 176.094 0.003 0.000 1.042 154 V CA -0.297 62.014 62.300 0.019 0.000 0.928 154 V CB 1.364 33.102 31.823 -0.143 0.000 0.986 154 V HN 0.701 nan 8.190 nan 0.000 0.462 155 S N 2.894 118.604 115.700 0.016 0.000 2.513 155 S HA 0.734 5.205 4.470 0.002 0.000 0.299 155 S C -0.704 173.892 174.600 -0.007 0.000 1.087 155 S CA -0.542 57.704 58.200 0.076 0.000 1.012 155 S CB 1.986 65.263 63.200 0.128 0.000 1.044 155 S HN 0.440 nan 8.310 nan 0.000 0.485 156 V N 2.944 122.861 119.914 0.004 0.000 2.540 156 V HA 0.541 4.662 4.120 0.002 0.000 0.302 156 V C -0.691 175.408 176.094 0.009 0.000 1.035 156 V CA -0.653 61.591 62.300 -0.093 0.000 0.873 156 V CB 1.847 33.532 31.823 -0.230 0.000 0.992 156 V HN 0.665 nan 8.190 nan 0.000 0.428 157 V N 5.433 125.346 119.914 -0.001 0.000 2.378 157 V HA 0.432 4.553 4.120 0.002 0.000 0.288 157 V C -0.228 175.872 176.094 0.009 0.000 1.016 157 V CA -0.572 61.756 62.300 0.046 0.000 0.840 157 V CB 1.936 33.802 31.823 0.072 0.000 0.994 157 V HN 0.625 nan 8.190 nan 0.000 0.431 158 V N 6.570 126.490 119.914 0.010 0.000 2.370 158 V HA 0.479 4.600 4.120 0.002 0.000 0.279 158 V C -0.363 175.759 176.094 0.046 0.000 1.029 158 V CA -0.482 61.816 62.300 -0.003 0.000 0.870 158 V CB 1.482 33.264 31.823 -0.068 0.000 0.984 158 V HN 0.628 nan 8.190 nan 0.000 0.451 159 L N 8.939 130.209 121.223 0.078 0.000 2.442 159 L HA 0.630 4.971 4.340 0.002 0.000 0.261 159 L C -2.641 174.300 176.870 0.119 0.000 1.000 159 L CA -1.785 53.109 54.840 0.091 0.000 0.882 159 L CB 1.903 44.004 42.059 0.070 0.000 1.207 159 L HN 0.372 nan 8.230 nan 0.000 0.443 160 P HA 0.150 nan 4.420 nan 0.000 0.266 160 P C 0.858 178.180 177.300 0.035 0.000 1.195 160 P CA 0.205 63.347 63.100 0.072 0.000 0.768 160 P CB 0.851 32.558 31.700 0.012 0.000 0.838 161 G N 3.106 111.918 108.800 0.020 0.000 2.450 161 G HA2 -0.262 3.699 3.960 0.002 0.000 0.220 161 G HA3 -0.262 3.699 3.960 0.002 0.000 0.220 161 G C 1.039 175.940 174.900 0.002 0.000 1.130 161 G CA 0.753 45.862 45.100 0.015 0.000 0.760 161 G HN 0.577 nan 8.290 nan 0.000 0.557 162 D N 0.767 121.158 120.400 -0.014 0.000 2.123 162 D HA -0.090 4.551 4.640 0.002 0.000 0.200 162 D C 2.483 178.778 176.300 -0.008 0.000 0.976 162 D CA 0.968 54.958 54.000 -0.018 0.000 0.831 162 D CB -0.852 39.926 40.800 -0.036 0.000 0.974 162 D HN 0.247 nan 8.370 nan 0.000 0.469 163 V N 1.666 121.579 119.914 -0.002 0.000 2.407 163 V HA -0.173 3.948 4.120 0.002 0.000 0.248 163 V C 2.922 179.025 176.094 0.015 0.000 1.055 163 V CA 1.625 63.928 62.300 0.006 0.000 1.049 163 V CB -0.967 30.865 31.823 0.016 0.000 0.662 163 V HN 0.359 nan 8.190 nan 0.000 0.455 164 A N -0.301 122.531 122.820 0.021 0.000 1.978 164 A HA -0.156 4.165 4.320 0.002 0.000 0.220 164 A C 2.097 179.693 177.584 0.020 0.000 1.170 164 A CA 1.729 53.782 52.037 0.027 0.000 0.636 164 A CB -0.464 18.552 19.000 0.027 0.000 0.810 164 A HN 0.549 nan 8.150 nan 0.000 0.448 165 L N -1.270 119.959 121.223 0.009 0.000 2.592 165 L HA 0.091 4.432 4.340 0.002 0.000 0.227 165 L C 0.665 177.538 176.870 0.004 0.000 1.127 165 L CA 0.002 54.845 54.840 0.005 0.000 0.884 165 L CB -0.053 42.005 42.059 -0.002 0.000 1.065 165 L HN 0.203 nan 8.230 nan 0.000 0.457 166 K N 0.578 120.980 120.400 0.004 0.000 2.107 166 K HA 0.259 4.580 4.320 0.002 0.000 0.251 166 K C -2.299 174.302 176.600 0.001 0.000 1.012 166 K CA -1.851 54.436 56.287 -0.001 0.000 0.920 166 K CB 0.353 32.850 32.500 -0.005 0.000 1.033 166 K HN -0.252 nan 8.250 nan 0.000 0.478 167 P HA -0.002 nan 4.420 nan 0.000 0.271 167 P C -1.062 176.227 177.300 -0.019 0.000 1.220 167 P CA -0.015 63.083 63.100 -0.004 0.000 0.768 167 P CB 0.797 32.493 31.700 -0.006 0.000 0.848 168 A N 6.114 128.922 122.820 -0.019 0.000 2.406 168 A HA 0.366 4.687 4.320 0.002 0.000 0.243 168 A C -2.012 175.514 177.584 -0.096 0.000 1.082 168 A CA -1.044 50.944 52.037 -0.082 0.000 0.786 168 A CB -1.347 17.608 19.000 -0.075 0.000 1.029 168 A HN 0.413 nan 8.150 nan 0.000 0.495 169 P HA 0.092 nan 4.420 nan 0.000 0.265 169 P C 0.303 177.557 177.300 -0.077 0.000 1.193 169 P CA 0.121 63.156 63.100 -0.109 0.000 0.765 169 P CB 0.462 32.079 31.700 -0.138 0.000 0.823 170 E N 2.061 122.240 120.200 -0.035 0.000 2.150 170 E HA -0.098 4.253 4.350 0.002 0.000 0.193 170 E C 1.899 178.503 176.600 0.007 0.000 0.985 170 E CA 1.184 57.580 56.400 -0.006 0.000 0.814 170 E CB -0.291 29.410 29.700 0.000 0.000 0.752 170 E HN 0.635 nan 8.360 nan 0.000 0.466 171 G N 0.914 109.713 108.800 -0.002 0.000 2.985 171 G HA2 0.199 4.160 3.960 0.002 0.000 0.209 171 G HA3 0.199 4.160 3.960 0.002 0.000 0.209 171 G C 0.524 175.443 174.900 0.032 0.000 1.165 171 G CA 0.241 45.350 45.100 0.015 0.000 0.776 171 G HN 0.230 nan 8.290 nan 0.000 0.541 172 A N 0.671 123.499 122.820 0.014 0.000 2.483 172 A HA 0.519 4.840 4.320 0.002 0.000 0.238 172 A C 0.846 178.555 177.584 0.209 0.000 1.070 172 A CA 0.701 52.768 52.037 0.050 0.000 0.770 172 A CB 0.124 19.015 19.000 -0.182 0.000 1.008 172 A HN 0.548 nan 8.150 nan 0.000 0.497 173 T N 0.088 114.799 114.554 0.261 0.000 2.895 173 T HA 0.583 4.934 4.350 0.002 0.000 0.283 173 T C 0.438 175.310 174.700 0.287 0.000 1.014 173 T CA -0.557 61.692 62.100 0.249 0.000 1.037 173 T CB 0.953 69.924 68.868 0.171 0.000 1.006 173 T HN 0.465 nan 8.240 nan 0.000 0.468 174 M N 0.838 120.538 119.600 0.167 0.000 2.367 174 M HA 0.244 4.725 4.480 0.002 0.000 0.256 174 M C 0.476 176.814 176.300 0.064 0.000 1.091 174 M CA -0.289 55.002 55.300 -0.013 0.000 1.049 174 M CB -0.149 32.390 32.600 -0.103 0.000 1.406 174 M HN 0.788 nan 8.290 nan 0.000 0.498 175 H N 0.889 120.009 119.070 0.083 0.000 2.848 175 H HA -0.022 4.535 4.556 0.002 0.000 0.341 175 H C -1.315 174.125 175.328 0.187 0.000 1.060 175 H CA 0.493 56.609 56.048 0.113 0.000 1.444 175 H CB 0.587 30.405 29.762 0.092 0.000 1.446 175 H HN 0.338 nan 8.280 nan 0.000 0.583 176 W N 7.786 128.602 121.300 -0.807 0.000 2.417 176 W HA 0.205 4.865 4.660 0.001 0.000 0.315 176 W C -1.635 174.598 176.519 -0.478 0.000 1.045 176 W CA -1.122 55.926 57.345 -0.494 0.000 1.221 176 W CB 0.732 29.913 29.460 -0.465 0.000 1.309 176 W HN 0.617 nan 8.180 nan 0.000 0.453 177 Y N 5.593 125.431 120.300 -0.770 0.000 2.365 177 Y HA 0.179 4.729 4.550 0.002 0.000 0.340 177 Y C -0.292 175.161 175.900 -0.746 0.000 1.016 177 Y CA 0.059 57.877 58.100 -0.471 0.000 1.196 177 Y CB 0.330 38.629 38.460 -0.268 0.000 1.167 177 Y HN 0.319 nan 8.280 nan 0.000 0.509 178 H N 4.640 123.195 119.070 -0.859 0.000 3.015 178 H HA 0.448 5.005 4.556 0.002 0.000 0.268 178 H C -0.309 174.816 175.328 -0.338 0.000 1.113 178 H CA 0.312 56.124 56.048 -0.394 0.000 1.479 178 H CB 0.445 30.089 29.762 -0.198 0.000 1.493 178 H HN 0.732 nan 8.280 nan 0.000 0.486 179 A N 6.157 128.994 122.820 0.030 0.000 2.260 179 A HA 0.403 4.724 4.320 0.002 0.000 0.308 179 A C -2.279 175.371 177.584 0.109 0.000 1.254 179 A CA -1.607 50.517 52.037 0.145 0.000 0.874 179 A CB 0.188 19.258 19.000 0.116 0.000 1.153 179 A HN 0.451 nan 8.150 nan 0.000 0.527 180 P HA 0.143 nan 4.420 nan 0.000 0.274 180 P C -0.358 176.977 177.300 0.057 0.000 1.256 180 P CA -0.446 62.697 63.100 0.071 0.000 0.795 180 P CB 0.383 32.114 31.700 0.052 0.000 1.038 181 Q N 0.968 120.795 119.800 0.044 0.000 2.386 181 Q HA 0.103 4.444 4.340 0.002 0.000 0.282 181 Q C -1.660 174.352 176.000 0.021 0.000 1.050 181 Q CA -0.530 55.290 55.803 0.028 0.000 0.918 181 Q CB -0.820 27.929 28.738 0.018 0.000 1.266 181 Q HN 0.434 nan 8.270 nan 0.000 0.423 182 P HA 0.193 nan 4.420 nan 0.000 0.277 182 P C -0.660 176.640 177.300 0.000 0.000 1.271 182 P CA -0.506 62.598 63.100 0.006 0.000 0.795 182 P CB 0.616 32.315 31.700 -0.001 0.000 1.101 183 V N 1.021 120.934 119.914 -0.002 0.000 2.455 183 V HA 0.198 4.319 4.120 0.002 0.000 0.273 183 V C 0.596 176.683 176.094 -0.012 0.000 1.045 183 V CA -0.298 61.998 62.300 -0.007 0.000 0.976 183 V CB 0.962 32.781 31.823 -0.007 0.000 0.993 183 V HN 0.440 nan 8.190 nan 0.000 0.475 184 V N 4.890 124.794 119.914 -0.017 0.000 2.443 184 V HA 0.791 4.912 4.120 0.002 0.000 0.293 184 V C -0.310 175.768 176.094 -0.026 0.000 1.021 184 V CA 0.318 62.606 62.300 -0.021 0.000 0.848 184 V CB 1.934 33.744 31.823 -0.021 0.000 0.998 184 V HN 0.949 nan 8.190 nan 0.000 0.424 185 T N 7.648 122.186 114.554 -0.026 0.000 2.912 185 T HA 0.606 4.957 4.350 0.002 0.000 0.299 185 T C -2.834 171.848 174.700 -0.029 0.000 1.052 185 T CA -0.877 61.204 62.100 -0.032 0.000 0.996 185 T CB 2.012 70.862 68.868 -0.031 0.000 1.070 185 T HN 0.636 nan 8.240 nan 0.000 0.465 186 P HA 0.220 nan 4.420 nan 0.000 0.272 186 P C -0.095 177.191 177.300 -0.024 0.000 1.240 186 P CA -0.555 62.529 63.100 -0.028 0.000 0.791 186 P CB 0.430 32.111 31.700 -0.032 0.000 0.978 187 E N 0.688 120.876 120.200 -0.019 0.000 2.452 187 E HA -0.131 4.220 4.350 0.002 0.000 0.261 187 E C 1.147 177.738 176.600 -0.015 0.000 0.987 187 E CA 0.324 56.715 56.400 -0.015 0.000 0.926 187 E CB 0.268 29.961 29.700 -0.012 0.000 0.934 187 E HN 0.486 nan 8.360 nan 0.000 0.452 188 E N 3.352 123.543 120.200 -0.014 0.000 2.114 188 E HA -0.330 4.021 4.350 0.002 0.000 0.199 188 E C 1.689 178.283 176.600 -0.009 0.000 1.008 188 E CA 1.826 58.219 56.400 -0.012 0.000 0.810 188 E CB 0.110 29.804 29.700 -0.010 0.000 0.739 188 E HN 0.618 nan 8.360 nan 0.000 0.456 189 E N -0.181 120.015 120.200 -0.007 0.000 2.110 189 E HA -0.222 4.129 4.350 0.002 0.000 0.193 189 E C 1.909 178.507 176.600 -0.003 0.000 0.988 189 E CA 1.188 57.586 56.400 -0.003 0.000 0.804 189 E CB 0.127 29.826 29.700 -0.002 0.000 0.745 189 E HN 0.238 nan 8.360 nan 0.000 0.458 190 E N 0.536 120.732 120.200 -0.007 0.000 2.072 190 E HA -0.166 4.185 4.350 0.002 0.000 0.191 190 E C 2.331 178.925 176.600 -0.008 0.000 0.985 190 E CA 0.747 57.143 56.400 -0.007 0.000 0.801 190 E CB -0.239 29.454 29.700 -0.011 0.000 0.750 190 E HN 0.412 nan 8.360 nan 0.000 0.452 191 L N 0.341 121.555 121.223 -0.015 0.000 2.046 191 L HA -0.161 4.180 4.340 0.002 0.000 0.208 191 L C 2.680 179.546 176.870 -0.006 0.000 1.077 191 L CA 1.218 56.046 54.840 -0.019 0.000 0.747 191 L CB -0.376 41.667 42.059 -0.028 0.000 0.896 191 L HN 0.033 nan 8.230 nan 0.000 0.432 192 R N 0.016 120.515 120.500 -0.001 0.000 2.092 192 R HA -0.128 4.213 4.340 0.002 0.000 0.231 192 R C 2.349 178.660 176.300 0.017 0.000 1.119 192 R CA 1.066 57.170 56.100 0.007 0.000 0.970 192 R CB -0.127 30.177 30.300 0.007 0.000 0.864 192 R HN 0.338 nan 8.270 nan 0.000 0.440 193 K N 0.415 120.824 120.400 0.016 0.000 2.057 193 K HA -0.150 4.171 4.320 0.002 0.000 0.207 193 K C 2.037 178.656 176.600 0.031 0.000 1.049 193 K CA 0.971 57.272 56.287 0.024 0.000 0.931 193 K CB -0.257 32.252 32.500 0.016 0.000 0.714 193 K HN 0.046 nan 8.250 nan 0.000 0.440 194 L N 1.382 122.618 121.223 0.022 0.000 2.012 194 L HA -0.148 4.192 4.340 0.002 0.000 0.210 194 L C 2.226 179.122 176.870 0.042 0.000 1.073 194 L CA 1.916 56.773 54.840 0.029 0.000 0.748 194 L CB -0.826 41.242 42.059 0.014 0.000 0.891 194 L HN 0.124 nan 8.230 nan 0.000 0.431 195 A N -1.071 121.769 122.820 0.033 0.000 1.902 195 A HA -0.301 4.020 4.320 0.002 0.000 0.217 195 A C 2.336 179.933 177.584 0.022 0.000 1.181 195 A CA 1.876 53.932 52.037 0.032 0.000 0.623 195 A CB -0.737 18.274 19.000 0.018 0.000 0.818 195 A HN 0.680 nan 8.150 nan 0.000 0.443 196 Q N -0.623 119.201 119.800 0.039 0.000 2.084 196 Q HA -0.112 4.229 4.340 0.002 0.000 0.202 196 Q C 2.046 178.120 176.000 0.123 0.000 0.978 196 Q CA 1.423 57.271 55.803 0.075 0.000 0.844 196 Q CB -0.216 28.591 28.738 0.114 0.000 0.898 196 Q HN 0.689 nan 8.270 nan 0.000 0.426 197 L N 0.313 121.596 121.223 0.100 0.000 2.017 197 L HA -0.201 4.140 4.340 0.002 0.000 0.208 197 L C 2.218 179.134 176.870 0.077 0.000 1.073 197 L CA 1.137 56.040 54.840 0.105 0.000 0.745 197 L CB -0.189 41.910 42.059 0.066 0.000 0.894 197 L HN 0.381 nan 8.230 nan 0.000 0.432 198 L N -0.600 120.649 121.223 0.043 0.000 2.131 198 L HA -0.240 4.101 4.340 0.002 0.000 0.210 198 L C 2.780 179.619 176.870 -0.052 0.000 1.092 198 L CA 1.044 55.890 54.840 0.010 0.000 0.759 198 L CB -0.645 41.437 42.059 0.038 0.000 0.903 198 L HN 0.316 nan 8.230 nan 0.000 0.435 199 R N -0.200 120.235 120.500 -0.108 0.000 2.120 199 R HA -0.182 4.159 4.340 0.002 0.000 0.234 199 R C 1.058 177.118 176.300 -0.401 0.000 1.123 199 R CA 1.467 57.394 56.100 -0.290 0.000 0.975 199 R CB 0.021 30.069 30.300 -0.421 0.000 0.866 199 R HN 0.325 nan 8.270 nan 0.000 0.446 200 Y N -0.492 119.799 120.300 -0.016 0.000 2.607 200 Y HA 0.330 4.881 4.550 0.002 0.000 0.266 200 Y C 0.037 175.918 175.900 -0.030 0.000 1.178 200 Y CA -0.298 57.789 58.100 -0.021 0.000 1.226 200 Y CB 0.837 39.287 38.460 -0.017 0.000 1.144 200 Y HN -0.146 nan 8.280 nan 0.000 0.528 201 S N -0.624 115.107 115.700 0.053 0.000 2.578 201 S HA 0.725 5.196 4.470 0.002 0.000 0.301 201 S C -0.103 174.473 174.600 -0.039 0.000 1.091 201 S CA -0.696 57.509 58.200 0.008 0.000 1.032 201 S CB 1.827 65.023 63.200 -0.007 0.000 1.064 201 S HN 0.067 nan 8.310 nan 0.000 0.508 202 S N 1.553 117.210 115.700 -0.071 0.000 2.671 202 S HA 0.523 4.994 4.470 0.002 0.000 0.299 202 S C -0.761 173.709 174.600 -0.216 0.000 1.116 202 S CA -1.087 57.048 58.200 -0.109 0.000 0.912 202 S CB 0.851 63.999 63.200 -0.086 0.000 1.130 202 S HN 0.738 nan 8.310 nan 0.000 0.501 203 N N 0.850 119.377 118.700 -0.289 0.000 2.667 203 N HA -0.152 4.589 4.740 0.002 0.000 0.263 203 N C -1.098 173.984 175.510 -0.714 0.000 1.038 203 N CA 0.588 53.183 53.050 -0.759 0.000 0.749 203 N CB -1.400 36.538 38.487 -0.914 0.000 0.892 203 N HN 0.567 nan 8.380 nan 0.000 0.546 204 I N -0.051 120.361 120.570 -0.262 0.000 2.353 204 I HA 0.542 4.713 4.170 0.002 0.000 0.293 204 I C 0.841 177.019 176.117 0.103 0.000 0.992 204 I CA -0.638 60.601 61.300 -0.101 0.000 1.268 204 I CB 1.497 39.446 38.000 -0.084 0.000 1.387 204 I HN 0.285 nan 8.210 nan 0.000 0.478 205 A N 7.243 130.131 122.820 0.113 0.000 2.380 205 A HA 0.873 5.194 4.320 0.002 0.000 0.315 205 A C -0.824 176.794 177.584 0.057 0.000 1.101 205 A CA -0.642 51.488 52.037 0.155 0.000 0.771 205 A CB 1.213 20.341 19.000 0.214 0.000 1.287 205 A HN 0.675 nan 8.150 nan 0.000 0.436 206 L N 1.568 122.808 121.223 0.029 0.000 2.307 206 L HA 0.565 4.906 4.340 0.002 0.000 0.284 206 L C -0.382 176.494 176.870 0.011 0.000 1.023 206 L CA -0.572 54.291 54.840 0.039 0.000 0.810 206 L CB 1.673 43.761 42.059 0.047 0.000 1.231 206 L HN 0.764 nan 8.230 nan 0.000 0.423 207 M N 4.162 123.773 119.600 0.018 0.000 2.066 207 M HA 0.400 4.881 4.480 0.002 0.000 0.340 207 M C -1.178 175.136 176.300 0.023 0.000 1.053 207 M CA -0.127 55.155 55.300 -0.031 0.000 0.983 207 M CB 0.604 33.174 32.600 -0.050 0.000 1.520 207 M HN 0.559 nan 8.290 nan 0.000 0.428 208 C N 3.916 123.234 119.300 0.030 0.000 2.351 208 C HA 0.978 5.439 4.460 0.002 0.000 0.326 208 C C 0.843 175.896 174.990 0.105 0.000 1.272 208 C CA -0.729 58.333 59.018 0.073 0.000 1.650 208 C CB 0.591 28.377 27.740 0.075 0.000 2.257 208 C HN 1.014 nan 8.230 nan 0.000 0.505 209 G N 0.929 109.797 108.800 0.114 0.000 3.075 209 G HA2 0.491 4.452 3.960 0.002 0.000 0.253 209 G HA3 0.491 4.452 3.960 0.002 0.000 0.253 209 G C 0.855 175.843 174.900 0.147 0.000 1.353 209 G CA 0.367 45.555 45.100 0.146 0.000 1.051 209 G HN 0.815 nan 8.290 nan 0.000 0.553 210 S N -1.256 114.551 115.700 0.178 0.000 2.507 210 S HA 0.019 4.490 4.470 0.002 0.000 0.235 210 S C 2.199 176.800 174.600 0.001 0.000 0.988 210 S CA 1.355 59.654 58.200 0.164 0.000 0.944 210 S CB -0.359 62.990 63.200 0.249 0.000 0.762 210 S HN 0.976 nan 8.310 nan 0.000 0.526 211 G N 0.334 109.153 108.800 0.031 0.000 2.498 211 G HA2 -0.148 3.813 3.960 0.002 0.000 0.219 211 G HA3 -0.148 3.813 3.960 0.002 0.000 0.219 211 G C 1.173 176.052 174.900 -0.036 0.000 1.119 211 G CA 0.851 45.944 45.100 -0.011 0.000 0.766 211 G HN 0.660 nan 8.290 nan 0.000 0.552 212 C N 0.941 120.228 119.300 -0.022 0.000 2.576 212 C HA 0.585 5.046 4.460 0.002 0.000 0.267 212 C C 1.978 176.935 174.990 -0.056 0.000 1.364 212 C CA -0.856 58.153 59.018 -0.016 0.000 1.723 212 C CB -1.393 26.366 27.740 0.033 0.000 1.778 212 C HN 0.600 nan 8.230 nan 0.000 0.572 213 A N 0.559 123.240 122.820 -0.232 0.000 2.567 213 A HA 0.391 4.712 4.320 0.002 0.000 0.240 213 A C 1.489 179.010 177.584 -0.105 0.000 1.053 213 A CA 1.222 53.020 52.037 -0.398 0.000 0.755 213 A CB -0.521 17.982 19.000 -0.829 0.000 0.978 213 A HN 1.497 nan 8.150 nan 0.000 0.507 214 G N 0.914 109.725 108.800 0.018 0.000 2.199 214 G HA2 0.048 4.009 3.960 0.002 0.000 0.254 214 G HA3 0.048 4.009 3.960 0.002 0.000 0.254 214 G C 0.771 175.707 174.900 0.060 0.000 0.982 214 G CA 0.810 45.939 45.100 0.048 0.000 0.632 214 G HN 2.211 nan 8.290 nan 0.000 0.529 215 A N -0.229 122.626 122.820 0.059 0.000 2.535 215 A HA 0.547 4.868 4.320 0.002 0.000 0.273 215 A C 1.229 178.855 177.584 0.070 0.000 1.267 215 A CA 1.135 53.199 52.037 0.044 0.000 0.940 215 A CB -0.393 18.607 19.000 -0.001 0.000 1.101 215 A HN 0.609 nan 8.150 nan 0.000 0.521 216 H N 1.270 120.355 119.070 0.024 0.000 2.289 216 H HA -0.189 4.368 4.556 0.002 0.000 0.296 216 H C 1.963 177.290 175.328 -0.001 0.000 1.091 216 H CA 2.259 58.303 56.048 -0.006 0.000 1.274 216 H CB 0.077 29.832 29.762 -0.011 0.000 1.364 216 H HN 0.571 nan 8.280 nan 0.000 0.490 217 K N 0.401 120.890 120.400 0.150 0.000 2.032 217 K HA -0.185 4.136 4.320 0.002 0.000 0.209 217 K C 2.081 178.696 176.600 0.024 0.000 1.048 217 K CA 2.009 58.354 56.287 0.098 0.000 0.927 217 K CB 0.079 32.645 32.500 0.109 0.000 0.712 217 K HN 0.249 nan 8.250 nan 0.000 0.441 218 E N 0.919 121.129 120.200 0.017 0.000 2.072 218 E HA -0.176 4.175 4.350 0.002 0.000 0.191 218 E C 1.780 178.385 176.600 0.010 0.000 0.985 218 E CA 0.886 57.289 56.400 0.004 0.000 0.801 218 E CB -0.241 29.446 29.700 -0.021 0.000 0.750 218 E HN 0.218 nan 8.360 nan 0.000 0.452 219 L N 0.138 121.347 121.223 -0.023 0.000 2.012 219 L HA -0.152 4.189 4.340 0.002 0.000 0.210 219 L C 2.069 178.924 176.870 -0.024 0.000 1.073 219 L CA 1.527 56.364 54.840 -0.005 0.000 0.748 219 L CB -0.515 41.505 42.059 -0.065 0.000 0.891 219 L HN 0.029 nan 8.230 nan 0.000 0.431 220 V N -0.219 119.624 119.914 -0.117 0.000 2.427 220 V HA -0.270 3.851 4.120 0.002 0.000 0.248 220 V C 2.606 178.685 176.094 -0.024 0.000 1.051 220 V CA 1.912 64.175 62.300 -0.061 0.000 1.048 220 V CB -0.572 31.186 31.823 -0.109 0.000 0.666 220 V HN 0.616 nan 8.190 nan 0.000 0.456 221 E N -0.473 119.731 120.200 0.006 0.000 2.072 221 E HA -0.249 4.102 4.350 0.002 0.000 0.191 221 E C 2.108 178.711 176.600 0.005 0.000 0.985 221 E CA 1.419 57.830 56.400 0.018 0.000 0.801 221 E CB -0.173 29.552 29.700 0.042 0.000 0.750 221 E HN 0.531 nan 8.360 nan 0.000 0.452 222 F N 1.344 121.213 119.950 -0.134 0.000 2.075 222 F HA -0.111 4.416 4.527 0.001 0.000 0.297 222 F C 2.100 177.765 175.800 -0.224 0.000 1.113 222 F CA 1.641 59.555 58.000 -0.143 0.000 1.218 222 F CB -0.869 38.065 39.000 -0.110 0.000 0.984 222 F HN 0.078 nan 8.300 nan 0.000 0.472 223 A N 0.309 122.884 122.820 -0.408 0.000 1.917 223 A HA -0.124 4.197 4.320 0.002 0.000 0.219 223 A C 2.512 179.545 177.584 -0.919 0.000 1.182 223 A CA 1.952 53.571 52.037 -0.698 0.000 0.633 223 A CB -1.837 16.771 19.000 -0.653 0.000 0.819 223 A HN 0.538 nan 8.150 nan 0.000 0.448 224 G N -0.834 107.394 108.800 -0.954 0.000 2.408 224 G HA2 -0.220 3.741 3.960 0.002 0.000 0.217 224 G HA3 -0.220 3.741 3.960 0.002 0.000 0.217 224 G C 1.642 176.368 174.900 -0.291 0.000 1.150 224 G CA 1.171 45.887 45.100 -0.639 0.000 0.776 224 G HN 0.580 nan 8.290 nan 0.000 0.542 225 K N 0.448 120.696 120.400 -0.253 0.000 2.025 225 K HA 0.020 4.340 4.320 0.002 0.000 0.207 225 K C 2.318 178.799 176.600 -0.199 0.000 1.049 225 K CA 1.371 57.562 56.287 -0.160 0.000 0.933 225 K CB -0.237 32.211 32.500 -0.087 0.000 0.714 225 K HN 0.503 nan 8.250 nan 0.000 0.438 226 I N -2.573 117.799 120.570 -0.330 0.000 3.883 226 I HA 0.119 4.290 4.170 0.002 0.000 0.326 226 I C -0.748 175.227 176.117 -0.237 0.000 1.283 226 I CA -0.282 60.842 61.300 -0.294 0.000 1.161 226 I CB 0.372 38.129 38.000 -0.405 0.000 1.012 226 I HN -0.044 nan 8.210 nan 0.000 0.421 227 K N 1.483 121.731 120.400 -0.252 0.000 3.393 227 K HA -0.141 4.180 4.320 0.002 0.000 0.272 227 K C -0.177 176.354 176.600 -0.114 0.000 1.004 227 K CA 0.980 57.175 56.287 -0.154 0.000 0.764 227 K CB -2.092 30.378 32.500 -0.051 0.000 1.373 227 K HN 0.653 nan 8.250 nan 0.000 0.458 228 A N 1.513 124.199 122.820 -0.224 0.000 2.287 228 A HA 0.620 4.941 4.320 0.002 0.000 0.317 228 A C -2.084 175.447 177.584 -0.088 0.000 1.220 228 A CA -1.480 50.488 52.037 -0.114 0.000 0.835 228 A CB 1.084 19.964 19.000 -0.201 0.000 1.180 228 A HN 0.021 nan 8.150 nan 0.000 0.500 229 P HA 0.258 nan 4.420 nan 0.000 0.269 229 P C -0.653 176.629 177.300 -0.030 0.000 1.215 229 P CA 0.241 63.321 63.100 -0.034 0.000 0.780 229 P CB 0.798 32.404 31.700 -0.156 0.000 0.898 230 I N 1.814 122.369 120.570 -0.025 0.000 2.377 230 I HA 0.302 4.472 4.170 0.002 0.000 0.293 230 I C 0.504 176.577 176.117 -0.073 0.000 0.987 230 I CA -0.970 60.314 61.300 -0.027 0.000 1.185 230 I CB 1.970 39.975 38.000 0.008 0.000 1.341 230 I HN 0.113 nan 8.210 nan 0.000 0.455 231 V N 6.383 126.234 119.914 -0.105 0.000 2.667 231 V HA 0.585 4.706 4.120 0.002 0.000 0.308 231 V C -0.791 175.207 176.094 -0.160 0.000 1.048 231 V CA -0.193 61.979 62.300 -0.213 0.000 0.928 231 V CB 1.739 33.377 31.823 -0.309 0.000 1.004 231 V HN 0.817 nan 8.190 nan 0.000 0.444 232 H N 4.239 123.209 119.070 -0.165 0.000 2.524 232 H HA 0.821 5.378 4.556 0.002 0.000 0.353 232 H C -0.148 175.099 175.328 -0.136 0.000 1.136 232 H CA -0.367 55.615 56.048 -0.110 0.000 1.193 232 H CB 1.762 31.495 29.762 -0.048 0.000 1.558 232 H HN 0.983 nan 8.280 nan 0.000 0.515 233 A N 2.735 125.575 122.820 0.035 0.000 2.366 233 A HA 0.117 4.438 4.320 0.002 0.000 0.249 233 A C 1.379 179.041 177.584 0.130 0.000 1.084 233 A CA -0.533 51.554 52.037 0.082 0.000 0.794 233 A CB 0.304 19.419 19.000 0.192 0.000 1.034 233 A HN 0.720 nan 8.150 nan 0.000 0.491 234 L N 0.715 121.969 121.223 0.052 0.000 2.043 234 L HA -0.172 4.169 4.340 0.002 0.000 0.212 234 L C 2.357 179.158 176.870 -0.115 0.000 1.075 234 L CA 2.051 56.821 54.840 -0.116 0.000 0.752 234 L CB -0.544 41.285 42.059 -0.383 0.000 0.891 234 L HN 0.753 nan 8.230 nan 0.000 0.432 235 R N -0.828 119.673 120.500 0.002 0.000 2.307 235 R HA 0.059 4.400 4.340 0.002 0.000 0.199 235 R C 1.871 178.292 176.300 0.201 0.000 1.000 235 R CA 0.697 56.875 56.100 0.131 0.000 1.023 235 R CB -0.535 29.913 30.300 0.246 0.000 0.908 235 R HN 0.549 nan 8.270 nan 0.000 0.473 236 G N 1.282 110.188 108.800 0.177 0.000 2.777 236 G HA2 -0.163 3.798 3.960 0.002 0.000 0.211 236 G HA3 -0.163 3.798 3.960 0.002 0.000 0.211 236 G C 1.325 176.256 174.900 0.052 0.000 1.149 236 G CA -0.189 45.033 45.100 0.203 0.000 0.785 236 G HN 0.204 nan 8.290 nan 0.000 0.536 237 K N 1.605 121.978 120.400 -0.044 0.000 2.020 237 K HA -0.216 4.105 4.320 0.002 0.000 0.212 237 K C 2.368 178.864 176.600 -0.174 0.000 1.050 237 K CA 1.966 58.080 56.287 -0.288 0.000 0.929 237 K CB -0.284 32.151 32.500 -0.108 0.000 0.714 237 K HN 0.506 nan 8.250 nan 0.000 0.443 238 E N -0.923 119.195 120.200 -0.138 0.000 2.265 238 E HA -0.210 4.141 4.350 0.002 0.000 0.196 238 E C 1.302 177.842 176.600 -0.101 0.000 0.996 238 E CA 1.142 57.445 56.400 -0.163 0.000 0.832 238 E CB -0.174 29.369 29.700 -0.262 0.000 0.756 238 E HN 0.537 nan 8.360 nan 0.000 0.491 239 H N -0.497 118.669 119.070 0.161 0.000 2.595 239 H HA 0.207 4.764 4.556 0.001 0.000 0.265 239 H C 1.446 176.911 175.328 0.230 0.000 0.953 239 H CA 0.706 56.897 56.048 0.238 0.000 1.197 239 H CB 1.272 31.126 29.762 0.153 0.000 1.438 239 H HN 0.127 nan 8.280 nan 0.000 0.531 240 V N -0.287 119.728 119.914 0.169 0.000 3.350 240 V HA 0.013 4.134 4.120 0.002 0.000 0.246 240 V C 1.054 177.090 176.094 -0.097 0.000 1.363 240 V CA 0.087 62.397 62.300 0.016 0.000 1.162 240 V CB 1.106 32.927 31.823 -0.003 0.000 0.947 240 V HN 0.145 nan 8.190 nan 0.000 0.454 241 E N 1.416 121.546 120.200 -0.117 0.000 2.392 241 E HA 0.236 4.587 4.350 0.002 0.000 0.307 241 E C -1.107 175.585 176.600 0.153 0.000 1.505 241 E CA -0.204 56.148 56.400 -0.079 0.000 1.716 241 E CB -0.081 29.474 29.700 -0.241 0.000 1.450 241 E HN 0.688 nan 8.360 nan 0.000 0.484 242 Y N -2.919 117.428 120.300 0.078 0.000 2.641 242 Y HA 0.228 4.779 4.550 0.002 0.000 0.333 242 Y C -0.641 175.351 175.900 0.153 0.000 1.174 242 Y CA -1.673 56.466 58.100 0.065 0.000 1.057 242 Y CB 0.450 38.908 38.460 -0.003 0.000 1.322 242 Y HN -0.071 nan 8.280 nan 0.000 0.457 243 D N 1.735 122.247 120.400 0.185 0.000 2.720 243 D HA -0.233 4.408 4.640 0.002 0.000 0.229 243 D C -0.858 175.495 176.300 0.089 0.000 1.198 243 D CA 1.539 55.619 54.000 0.133 0.000 0.639 243 D CB -0.800 40.110 40.800 0.183 0.000 1.003 243 D HN 0.685 nan 8.370 nan 0.000 0.411 244 N N 0.148 118.848 118.700 -0.000 0.000 2.653 244 N HA 0.168 4.909 4.740 0.002 0.000 0.261 244 N C -2.161 173.247 175.510 -0.169 0.000 1.216 244 N CA -1.436 51.570 53.050 -0.074 0.000 0.784 244 N CB 1.327 39.765 38.487 -0.082 0.000 1.327 244 N HN -0.192 nan 8.380 nan 0.000 0.539 245 P HA 0.027 nan 4.420 nan 0.000 0.242 245 P C 0.204 177.137 177.300 -0.613 0.000 1.197 245 P CA 0.696 63.507 63.100 -0.482 0.000 0.765 245 P CB 0.049 31.392 31.700 -0.596 0.000 0.936 246 Y N -0.801 119.429 120.300 -0.117 0.000 2.478 246 Y HA 0.175 4.725 4.550 0.002 0.000 0.261 246 Y C 1.170 176.960 175.900 -0.183 0.000 1.127 246 Y CA -0.746 57.271 58.100 -0.138 0.000 1.288 246 Y CB -0.337 38.051 38.460 -0.121 0.000 1.084 246 Y HN -0.035 nan 8.280 nan 0.000 0.530 247 D N 1.360 121.687 120.400 -0.121 0.000 2.348 247 D HA 0.110 4.751 4.640 0.002 0.000 0.253 247 D C 0.723 176.754 176.300 -0.448 0.000 1.161 247 D CA 0.291 54.192 54.000 -0.165 0.000 0.876 247 D CB 1.874 42.630 40.800 -0.073 0.000 1.160 247 D HN 0.172 nan 8.370 nan 0.000 0.459 248 V N 1.272 120.968 119.914 -0.364 0.000 3.176 248 V HA 0.544 4.665 4.120 0.002 0.000 0.332 248 V C 0.842 176.828 176.094 -0.179 0.000 1.414 248 V CA 0.553 62.586 62.300 -0.444 0.000 1.133 248 V CB -0.162 31.541 31.823 -0.199 0.000 1.088 248 V HN 0.821 nan 8.190 nan 0.000 0.473 249 G N 0.856 109.529 108.800 -0.212 0.000 2.418 249 G HA2 -0.076 3.885 3.960 0.002 0.000 0.206 249 G HA3 -0.076 3.885 3.960 0.002 0.000 0.206 249 G C -0.702 173.639 174.900 -0.931 0.000 1.202 249 G CA -0.148 44.712 45.100 -0.400 0.000 1.061 249 G HN 0.458 nan 8.290 nan 0.000 0.563 250 M N 0.681 119.556 119.600 -1.208 0.000 2.619 250 M HA 0.607 5.088 4.480 0.002 0.000 0.297 250 M C 0.467 176.362 176.300 -0.677 0.000 1.229 250 M CA -0.518 54.260 55.300 -0.871 0.000 0.860 250 M CB 2.548 34.755 32.600 -0.654 0.000 1.741 250 M HN 0.893 nan 8.290 nan 0.000 0.462 251 T N -1.241 113.014 114.554 -0.498 0.000 2.855 251 T HA 0.925 5.276 4.350 0.002 0.000 0.275 251 T C 0.338 174.815 174.700 -0.372 0.000 1.022 251 T CA -0.179 61.722 62.100 -0.332 0.000 0.977 251 T CB 1.080 69.808 68.868 -0.232 0.000 1.559 251 T HN 1.107 nan 8.240 nan 0.000 0.600 252 G N -0.696 107.638 108.800 -0.777 0.000 2.795 252 G HA2 -0.133 3.828 3.960 0.002 0.000 0.664 252 G HA3 -0.133 3.828 3.960 0.002 0.000 0.664 252 G C 0.371 174.796 174.900 -0.791 0.000 1.381 252 G CA -0.256 44.105 45.100 -1.232 0.000 0.853 252 G HN 0.801 nan 8.290 nan 0.000 0.545 253 L N 0.211 121.080 121.223 -0.590 0.000 2.191 253 L HA -0.012 4.329 4.340 0.002 0.000 0.212 253 L C 2.707 179.488 176.870 -0.149 0.000 1.103 253 L CA 2.022 56.735 54.840 -0.213 0.000 0.769 253 L CB -0.347 41.637 42.059 -0.125 0.000 0.908 253 L HN 0.676 nan 8.230 nan 0.000 0.438 254 I N -3.593 116.870 120.570 -0.178 0.000 3.883 254 I HA 0.281 4.452 4.170 0.002 0.000 0.326 254 I C 1.296 177.389 176.117 -0.040 0.000 1.283 254 I CA -0.155 61.090 61.300 -0.091 0.000 1.161 254 I CB -0.482 37.445 38.000 -0.122 0.000 1.012 254 I HN -0.027 nan 8.210 nan 0.000 0.421 255 G N 1.704 110.431 108.800 -0.123 0.000 2.489 255 G HA2 0.452 4.413 3.960 0.002 0.000 0.271 255 G HA3 0.452 4.413 3.960 0.002 0.000 0.271 255 G C -0.510 174.425 174.900 0.059 0.000 1.427 255 G CA -0.260 44.733 45.100 -0.179 0.000 1.057 255 G HN 0.411 nan 8.290 nan 0.000 0.532 256 F N -3.450 116.454 119.950 -0.076 0.000 2.726 256 F HA 0.540 5.068 4.527 0.002 0.000 0.324 256 F C 1.451 177.237 175.800 -0.024 0.000 1.140 256 F CA -0.482 57.485 58.000 -0.055 0.000 0.964 256 F CB 0.944 39.915 39.000 -0.048 0.000 1.399 256 F HN 0.460 nan 8.300 nan 0.000 0.491 257 S N -0.006 115.813 115.700 0.198 0.000 2.365 257 S HA -0.237 4.234 4.470 0.002 0.000 0.225 257 S C 1.859 176.499 174.600 0.066 0.000 1.039 257 S CA 1.801 60.029 58.200 0.047 0.000 1.033 257 S CB -1.395 61.866 63.200 0.102 0.000 0.887 257 S HN 0.847 nan 8.310 nan 0.000 0.447 258 S N 2.274 118.088 115.700 0.189 0.000 2.356 258 S HA 0.023 4.494 4.470 0.002 0.000 0.223 258 S C 2.167 176.780 174.600 0.022 0.000 1.032 258 S CA 1.063 59.366 58.200 0.171 0.000 1.005 258 S CB -1.724 61.658 63.200 0.303 0.000 0.867 258 S HN 0.710 nan 8.310 nan 0.000 0.449 259 G N 0.829 109.550 108.800 -0.131 0.000 2.421 259 G HA2 -0.140 3.821 3.960 0.002 0.000 0.216 259 G HA3 -0.140 3.821 3.960 0.002 0.000 0.216 259 G C 1.209 176.031 174.900 -0.129 0.000 1.171 259 G CA 0.836 45.783 45.100 -0.254 0.000 0.775 259 G HN 0.504 nan 8.290 nan 0.000 0.543 260 F N 1.325 121.139 119.950 -0.225 0.000 2.075 260 F HA -0.104 4.423 4.527 0.001 0.000 0.297 260 F C 2.777 178.534 175.800 -0.072 0.000 1.113 260 F CA 1.997 59.908 58.000 -0.147 0.000 1.218 260 F CB -0.321 38.575 39.000 -0.172 0.000 0.984 260 F HN 0.179 nan 8.300 nan 0.000 0.472 261 H N -0.575 118.481 119.070 -0.024 0.000 2.387 261 H HA -0.087 4.469 4.556 0.001 0.000 0.299 261 H C 2.305 177.579 175.328 -0.089 0.000 1.090 261 H CA 1.865 57.853 56.048 -0.101 0.000 1.332 261 H CB -1.138 28.653 29.762 0.048 0.000 1.386 261 H HN 0.268 nan 8.280 nan 0.000 0.516 262 T N 1.455 116.032 114.554 0.038 0.000 2.746 262 T HA -0.125 4.226 4.350 0.002 0.000 0.267 262 T C 2.269 177.023 174.700 0.089 0.000 1.039 262 T CA 0.964 63.075 62.100 0.019 0.000 1.142 262 T CB -0.056 68.751 68.868 -0.101 0.000 0.866 262 T HN 0.159 nan 8.240 nan 0.000 0.444 263 M N 0.520 120.088 119.600 -0.054 0.000 2.086 263 M HA 0.009 4.490 4.480 0.002 0.000 0.261 263 M C 2.326 178.579 176.300 -0.078 0.000 1.067 263 M CA 1.426 56.675 55.300 -0.084 0.000 1.116 263 M CB -0.730 31.757 32.600 -0.189 0.000 1.348 263 M HN 0.247 nan 8.290 nan 0.000 0.407 264 M N -0.013 119.471 119.600 -0.194 0.000 2.229 264 M HA -0.149 4.332 4.480 0.002 0.000 0.264 264 M C 1.225 177.495 176.300 -0.050 0.000 1.063 264 M CA 1.352 56.541 55.300 -0.186 0.000 1.114 264 M CB -1.466 30.890 32.600 -0.407 0.000 1.387 264 M HN 0.242 nan 8.290 nan 0.000 0.420 265 N N 0.441 119.160 118.700 0.032 0.000 2.353 265 N HA 0.157 4.898 4.740 0.002 0.000 0.185 265 N C 0.382 175.907 175.510 0.026 0.000 1.098 265 N CA 0.152 53.249 53.050 0.080 0.000 0.872 265 N CB -0.049 38.543 38.487 0.176 0.000 0.970 265 N HN 0.184 nan 8.380 nan 0.000 0.467 266 A N 0.683 123.519 122.820 0.027 0.000 2.498 266 A HA 0.073 4.394 4.320 0.002 0.000 0.239 266 A C 0.609 178.065 177.584 -0.213 0.000 1.068 266 A CA 0.104 52.007 52.037 -0.223 0.000 0.766 266 A CB 0.321 19.297 19.000 -0.039 0.000 1.003 266 A HN 0.036 nan 8.150 nan 0.000 0.497 267 D N 0.104 120.317 120.400 -0.311 0.000 2.346 267 D HA 0.108 4.749 4.640 0.002 0.000 0.206 267 D C -0.130 176.096 176.300 -0.123 0.000 1.001 267 D CA 1.270 55.162 54.000 -0.181 0.000 0.871 267 D CB 0.398 41.085 40.800 -0.188 0.000 0.943 267 D HN 0.500 nan 8.370 nan 0.000 0.518 268 T N 0.723 115.195 114.554 -0.137 0.000 2.971 268 T HA 0.463 4.814 4.350 0.002 0.000 0.304 268 T C -1.186 173.492 174.700 -0.037 0.000 1.038 268 T CA -0.586 61.473 62.100 -0.068 0.000 1.007 268 T CB 2.308 71.136 68.868 -0.067 0.000 1.055 268 T HN -0.170 nan 8.240 nan 0.000 0.451 269 L N 3.964 125.194 121.223 0.011 0.000 2.381 269 L HA 0.767 5.108 4.340 0.002 0.000 0.274 269 L C -1.277 175.632 176.870 0.066 0.000 0.988 269 L CA -0.640 54.229 54.840 0.048 0.000 0.824 269 L CB 1.783 43.892 42.059 0.084 0.000 1.263 269 L HN 0.502 nan 8.230 nan 0.000 0.410 270 V N 6.321 126.282 119.914 0.078 0.000 2.334 270 V HA 0.390 4.511 4.120 0.002 0.000 0.281 270 V C 0.030 176.185 176.094 0.102 0.000 1.016 270 V CA -0.597 61.761 62.300 0.097 0.000 0.832 270 V CB 1.279 33.189 31.823 0.145 0.000 0.999 270 V HN 0.560 nan 8.190 nan 0.000 0.439 271 L N 6.456 127.740 121.223 0.101 0.000 2.283 271 L HA 0.460 4.801 4.340 0.002 0.000 0.287 271 L C -0.471 176.449 176.870 0.085 0.000 1.073 271 L CA -0.105 54.803 54.840 0.114 0.000 0.822 271 L CB 0.534 42.680 42.059 0.144 0.000 1.186 271 L HN 0.460 nan 8.230 nan 0.000 0.436 272 L N 3.876 125.147 121.223 0.079 0.000 2.295 272 L HA 0.404 4.745 4.340 0.002 0.000 0.281 272 L C 0.957 177.860 176.870 0.055 0.000 1.018 272 L CA -0.515 54.356 54.840 0.052 0.000 0.841 272 L CB 1.403 43.490 42.059 0.047 0.000 1.218 272 L HN 0.880 nan 8.230 nan 0.000 0.424 273 G N 1.765 110.591 108.800 0.044 0.000 2.371 273 G HA2 -0.254 3.707 3.960 0.002 0.000 0.299 273 G HA3 -0.254 3.707 3.960 0.002 0.000 0.299 273 G C 0.057 175.009 174.900 0.086 0.000 1.014 273 G CA 0.806 45.933 45.100 0.045 0.000 1.097 273 G HN 0.612 nan 8.290 nan 0.000 0.512 274 T N -1.447 113.178 114.554 0.117 0.000 2.903 274 T HA 0.658 5.009 4.350 0.002 0.000 0.299 274 T C 0.436 175.264 174.700 0.213 0.000 1.093 274 T CA -0.348 61.854 62.100 0.171 0.000 1.002 274 T CB 1.773 70.753 68.868 0.188 0.000 1.127 274 T HN 0.204 nan 8.240 nan 0.000 0.488 275 Q N 1.853 121.795 119.800 0.238 0.000 2.118 275 Q HA 0.276 4.617 4.340 0.002 0.000 0.219 275 Q C -0.519 175.567 176.000 0.143 0.000 0.794 275 Q CA -0.475 55.478 55.803 0.250 0.000 1.035 275 Q CB 0.417 29.283 28.738 0.213 0.000 1.177 275 Q HN 0.718 nan 8.270 nan 0.000 0.478 276 F N 3.927 123.903 119.950 0.044 0.000 2.417 276 F HA -0.066 4.462 4.527 0.001 0.000 0.412 276 F C -1.693 173.951 175.800 -0.260 0.000 0.964 276 F CA -0.668 57.286 58.000 -0.077 0.000 1.081 276 F CB 0.958 39.945 39.000 -0.021 0.000 0.909 276 F HN 0.087 nan 8.300 nan 0.000 0.522 277 P HA -0.031 nan 4.420 nan 0.000 0.257 277 P C -0.793 175.943 177.300 -0.940 0.000 1.241 277 P CA 0.542 62.801 63.100 -1.401 0.000 0.816 277 P CB 0.024 30.980 31.700 -1.239 0.000 1.150 278 Y N 0.900 120.801 120.300 -0.665 0.000 2.650 278 Y HA 0.319 4.869 4.550 0.001 0.000 0.343 278 Y C 1.896 177.968 175.900 0.286 0.000 1.078 278 Y CA -0.408 57.594 58.100 -0.163 0.000 1.356 278 Y CB -0.072 38.257 38.460 -0.220 0.000 1.204 278 Y HN -0.233 nan 8.280 nan 0.000 0.508 279 R N 1.697 122.436 120.500 0.398 0.000 2.127 279 R HA -0.191 4.150 4.340 0.002 0.000 0.238 279 R C 2.029 178.602 176.300 0.455 0.000 1.134 279 R CA 1.380 57.770 56.100 0.484 0.000 0.975 279 R CB -0.117 30.360 30.300 0.296 0.000 0.865 279 R HN 0.722 nan 8.270 nan 0.000 0.447 280 A N -0.261 122.751 122.820 0.321 0.000 2.209 280 A HA -0.031 4.290 4.320 0.002 0.000 0.212 280 A C 1.268 178.861 177.584 0.014 0.000 1.158 280 A CA 0.678 52.781 52.037 0.110 0.000 0.742 280 A CB -0.268 18.703 19.000 -0.048 0.000 0.790 280 A HN 0.224 nan 8.150 nan 0.000 0.472 281 F N -1.979 118.144 119.950 0.289 0.000 2.765 281 F HA 0.219 4.748 4.527 0.004 0.000 0.302 281 F C 0.163 175.988 175.800 0.042 0.000 1.111 281 F CA -0.167 57.962 58.000 0.215 0.000 1.359 281 F CB -0.130 39.064 39.000 0.323 0.000 1.097 281 F HN 0.138 nan 8.300 nan 0.000 0.577 282 Y N 2.319 122.794 120.300 0.292 0.000 2.309 282 Y HA 0.257 4.808 4.550 0.001 0.000 0.327 282 Y C -1.761 174.181 175.900 0.069 0.000 1.172 282 Y CA -3.136 55.061 58.100 0.162 0.000 1.280 282 Y CB -0.074 38.490 38.460 0.172 0.000 1.234 282 Y HN -0.192 nan 8.280 nan 0.000 0.512 283 P HA -0.023 nan 4.420 nan 0.000 0.271 283 P C 0.444 177.793 177.300 0.083 0.000 1.218 283 P CA 0.013 63.157 63.100 0.074 0.000 0.780 283 P CB 1.333 33.057 31.700 0.040 0.000 0.901 284 T N -2.179 112.404 114.554 0.047 0.000 3.054 284 T HA -0.006 4.345 4.350 0.002 0.000 0.259 284 T C 0.320 175.034 174.700 0.023 0.000 1.092 284 T CA 0.376 62.501 62.100 0.042 0.000 1.121 284 T CB -0.495 68.393 68.868 0.033 0.000 0.912 284 T HN 0.450 nan 8.240 nan 0.000 0.489 285 D N 1.366 121.773 120.400 0.012 0.000 2.502 285 D HA 0.643 5.284 4.640 0.002 0.000 0.301 285 D C -0.552 175.743 176.300 -0.010 0.000 1.202 285 D CA -0.745 53.255 54.000 0.000 0.000 0.878 285 D CB 0.497 41.294 40.800 -0.006 0.000 1.062 285 D HN 0.470 nan 8.370 nan 0.000 0.499 286 A N 1.247 124.065 122.820 -0.003 0.000 2.469 286 A HA 0.655 4.976 4.320 0.002 0.000 0.299 286 A C -0.416 177.164 177.584 -0.007 0.000 1.098 286 A CA -0.970 51.058 52.037 -0.015 0.000 0.737 286 A CB 1.718 20.713 19.000 -0.008 0.000 1.312 286 A HN 0.059 nan 8.150 nan 0.000 0.414 287 K N 0.953 121.345 120.400 -0.013 0.000 2.249 287 K HA 0.494 4.815 4.320 0.002 0.000 0.280 287 K C -0.895 175.709 176.600 0.006 0.000 1.033 287 K CA 0.229 56.513 56.287 -0.004 0.000 0.946 287 K CB 0.824 33.322 32.500 -0.004 0.000 1.005 287 K HN 0.571 nan 8.250 nan 0.000 0.469 288 I N 4.367 124.942 120.570 0.008 0.000 2.406 288 I HA 0.373 4.544 4.170 0.002 0.000 0.290 288 I C -0.096 176.031 176.117 0.015 0.000 0.999 288 I CA -0.782 60.529 61.300 0.018 0.000 1.124 288 I CB 1.279 39.282 38.000 0.005 0.000 1.289 288 I HN 0.308 nan 8.210 nan 0.000 0.441 289 I N 5.683 126.271 120.570 0.031 0.000 2.433 289 I HA 0.390 4.561 4.170 0.002 0.000 0.292 289 I C -0.448 175.691 176.117 0.036 0.000 1.001 289 I CA -0.457 60.861 61.300 0.030 0.000 1.119 289 I CB 1.947 39.973 38.000 0.043 0.000 1.289 289 I HN 0.557 nan 8.210 nan 0.000 0.438 290 Q N 6.569 126.383 119.800 0.023 0.000 2.323 290 Q HA 0.645 4.986 4.340 0.002 0.000 0.271 290 Q C -1.728 174.279 176.000 0.013 0.000 1.048 290 Q CA -0.557 55.262 55.803 0.027 0.000 0.792 290 Q CB 2.190 30.941 28.738 0.021 0.000 1.280 290 Q HN 0.604 nan 8.270 nan 0.000 0.441 291 I N 3.150 123.727 120.570 0.013 0.000 2.406 291 I HA 0.523 4.694 4.170 0.002 0.000 0.290 291 I C -0.784 175.332 176.117 -0.002 0.000 0.999 291 I CA -0.623 60.673 61.300 -0.007 0.000 1.124 291 I CB 1.745 39.727 38.000 -0.030 0.000 1.289 291 I HN 0.615 nan 8.210 nan 0.000 0.441 292 D N 4.860 125.254 120.400 -0.009 0.000 2.654 292 D HA 0.310 4.951 4.640 0.002 0.000 0.231 292 D C 0.377 176.664 176.300 -0.022 0.000 1.239 292 D CA -0.465 53.529 54.000 -0.010 0.000 0.790 292 D CB 2.547 43.349 40.800 0.003 0.000 1.480 292 D HN 0.533 nan 8.370 nan 0.000 0.442 293 I N -0.413 120.138 120.570 -0.031 0.000 3.059 293 I HA 0.171 4.342 4.170 0.002 0.000 0.270 293 I C 0.711 176.807 176.117 -0.035 0.000 1.238 293 I CA 0.158 61.437 61.300 -0.035 0.000 1.478 293 I CB -0.121 37.854 38.000 -0.042 0.000 1.097 293 I HN -0.033 nan 8.210 nan 0.000 0.455 294 N N 1.844 120.523 118.700 -0.036 0.000 2.476 294 N HA 0.297 5.038 4.740 0.002 0.000 0.257 294 N C -1.983 173.517 175.510 -0.017 0.000 0.970 294 N CA -2.517 50.514 53.050 -0.032 0.000 0.938 294 N CB 1.703 40.162 38.487 -0.046 0.000 1.144 294 N HN -0.200 nan 8.380 nan 0.000 0.500 295 P HA -0.103 nan 4.420 nan 0.000 0.218 295 P C 0.660 177.956 177.300 -0.008 0.000 1.146 295 P CA 1.093 64.187 63.100 -0.010 0.000 0.813 295 P CB 0.274 31.969 31.700 -0.008 0.000 0.778 296 A N -1.138 121.681 122.820 -0.001 0.000 2.168 296 A HA -0.064 4.257 4.320 0.002 0.000 0.215 296 A C 2.161 179.742 177.584 -0.004 0.000 1.152 296 A CA 1.442 53.481 52.037 0.003 0.000 0.716 296 A CB -1.043 17.973 19.000 0.026 0.000 0.794 296 A HN 0.128 nan 8.150 nan 0.000 0.465 297 S N -0.540 115.162 115.700 0.003 0.000 2.501 297 S HA 0.216 4.687 4.470 0.002 0.000 0.220 297 S C 0.599 175.198 174.600 -0.002 0.000 0.997 297 S CA -0.123 58.088 58.200 0.018 0.000 0.919 297 S CB -0.182 63.040 63.200 0.038 0.000 0.778 297 S HN 0.508 nan 8.310 nan 0.000 0.523 298 I N 2.173 122.734 120.570 -0.015 0.000 2.421 298 I HA 0.263 4.434 4.170 0.002 0.000 0.291 298 I C 1.276 177.365 176.117 -0.047 0.000 1.089 298 I CA 0.093 61.380 61.300 -0.021 0.000 1.354 298 I CB 0.335 38.325 38.000 -0.017 0.000 1.413 298 I HN 0.363 nan 8.210 nan 0.000 0.513 299 G N 4.498 113.261 108.800 -0.063 0.000 2.141 299 G HA2 -0.296 3.665 3.960 0.002 0.000 0.242 299 G HA3 -0.296 3.665 3.960 0.002 0.000 0.242 299 G C 0.958 175.769 174.900 -0.147 0.000 0.982 299 G CA 0.286 45.331 45.100 -0.093 0.000 0.662 299 G HN 0.779 nan 8.290 nan 0.000 0.527 300 A N -0.524 122.173 122.820 -0.205 0.000 2.014 300 A HA 0.233 4.554 4.320 0.002 0.000 0.218 300 A C 1.567 178.719 177.584 -0.719 0.000 1.163 300 A CA 1.859 53.625 52.037 -0.451 0.000 0.652 300 A CB -0.216 18.471 19.000 -0.522 0.000 0.808 300 A HN 0.694 nan 8.150 nan 0.000 0.449 301 H N -1.441 117.601 119.070 -0.047 0.000 3.052 301 H HA 0.277 4.834 4.556 0.001 0.000 0.257 301 H C -0.267 174.918 175.328 -0.239 0.000 1.193 301 H CA 0.629 56.652 56.048 -0.042 0.000 1.072 301 H CB 0.179 30.005 29.762 0.106 0.000 1.685 301 H HN 0.551 nan 8.280 nan 0.000 0.630 302 S N 0.289 115.843 115.700 -0.244 0.000 2.587 302 S HA 0.362 4.833 4.470 0.002 0.000 0.269 302 S C -0.770 173.721 174.600 -0.181 0.000 1.154 302 S CA -1.169 56.832 58.200 -0.332 0.000 0.824 302 S CB 2.626 65.371 63.200 -0.758 0.000 1.118 302 S HN 0.306 nan 8.310 nan 0.000 0.462 303 K N 0.298 120.625 120.400 -0.122 0.000 2.286 303 K HA 0.613 4.934 4.320 0.002 0.000 0.256 303 K C -0.872 175.681 176.600 -0.078 0.000 0.999 303 K CA -0.609 55.633 56.287 -0.076 0.000 0.908 303 K CB 0.358 32.832 32.500 -0.044 0.000 0.981 303 K HN 0.456 nan 8.250 nan 0.000 0.500 304 V N 2.267 122.150 119.914 -0.052 0.000 2.524 304 V HA 0.065 4.185 4.120 0.002 0.000 0.297 304 V C -0.279 175.801 176.094 -0.023 0.000 1.035 304 V CA -0.708 61.570 62.300 -0.038 0.000 0.867 304 V CB 1.539 33.340 31.823 -0.036 0.000 1.004 304 V HN 0.938 nan 8.190 nan 0.000 0.426 305 D N 3.440 123.832 120.400 -0.014 0.000 2.249 305 D HA 0.105 4.746 4.640 0.002 0.000 0.205 305 D C 0.445 176.742 176.300 -0.004 0.000 0.962 305 D CA 1.015 55.010 54.000 -0.008 0.000 0.860 305 D CB 0.859 41.656 40.800 -0.005 0.000 0.955 305 D HN 0.426 nan 8.370 nan 0.000 0.505 306 M N 0.594 120.193 119.600 -0.001 0.000 2.277 306 M HA 0.461 4.942 4.480 0.002 0.000 0.282 306 M C -2.180 174.119 176.300 -0.001 0.000 1.074 306 M CA -0.420 54.881 55.300 0.001 0.000 0.954 306 M CB 2.475 35.079 32.600 0.008 0.000 1.672 306 M HN -0.197 nan 8.290 nan 0.000 0.471 307 A N 4.946 127.763 122.820 -0.005 0.000 2.342 307 A HA 0.895 5.216 4.320 0.002 0.000 0.323 307 A C -1.797 175.782 177.584 -0.009 0.000 1.125 307 A CA -0.570 51.462 52.037 -0.007 0.000 0.785 307 A CB 1.117 20.111 19.000 -0.011 0.000 1.221 307 A HN 0.743 nan 8.150 nan 0.000 0.463 308 L N 1.838 123.055 121.223 -0.011 0.000 2.408 308 L HA 0.529 4.870 4.340 0.002 0.000 0.268 308 L C -0.508 176.350 176.870 -0.019 0.000 0.986 308 L CA -0.524 54.306 54.840 -0.017 0.000 0.820 308 L CB 2.114 44.159 42.059 -0.023 0.000 1.303 308 L HN 0.399 nan 8.230 nan 0.000 0.411 309 V N 1.743 121.645 119.914 -0.021 0.000 2.383 309 V HA 0.936 5.057 4.120 0.002 0.000 0.275 309 V C 0.475 176.553 176.094 -0.027 0.000 1.036 309 V CA -0.130 62.156 62.300 -0.022 0.000 0.889 309 V CB 0.831 32.642 31.823 -0.020 0.000 0.985 309 V HN 0.908 nan 8.190 nan 0.000 0.459 310 G N 3.338 112.119 108.800 -0.031 0.000 2.519 310 G HA2 0.465 4.426 3.960 0.002 0.000 0.292 310 G HA3 0.465 4.426 3.960 0.002 0.000 0.292 310 G C -1.692 173.185 174.900 -0.039 0.000 1.507 310 G CA -0.768 44.310 45.100 -0.037 0.000 0.806 310 G HN 0.775 nan 8.290 nan 0.000 0.523 311 D N 0.344 120.721 120.400 -0.039 0.000 2.302 311 D HA 0.299 4.940 4.640 0.002 0.000 0.248 311 D C 1.478 177.748 176.300 -0.050 0.000 1.094 311 D CA -0.696 53.281 54.000 -0.039 0.000 0.897 311 D CB 0.666 41.447 40.800 -0.031 0.000 1.200 311 D HN 0.095 nan 8.370 nan 0.000 0.429 312 I N 2.938 123.478 120.570 -0.050 0.000 2.179 312 I HA -0.181 3.990 4.170 0.002 0.000 0.242 312 I C 2.200 178.273 176.117 -0.073 0.000 1.088 312 I CA 1.318 62.578 61.300 -0.065 0.000 1.357 312 I CB -1.189 36.781 38.000 -0.050 0.000 1.051 312 I HN 0.710 nan 8.210 nan 0.000 0.409 313 K N 1.104 121.474 120.400 -0.049 0.000 2.009 313 K HA -0.212 4.109 4.320 0.002 0.000 0.210 313 K C 2.381 178.951 176.600 -0.050 0.000 1.049 313 K CA 2.301 58.564 56.287 -0.041 0.000 0.929 313 K CB -0.025 32.463 32.500 -0.019 0.000 0.714 313 K HN 0.367 nan 8.250 nan 0.000 0.440 314 S N -0.573 115.100 115.700 -0.045 0.000 2.436 314 S HA -0.069 4.402 4.470 0.002 0.000 0.228 314 S C 1.837 176.400 174.600 -0.062 0.000 1.014 314 S CA 1.441 59.615 58.200 -0.044 0.000 0.950 314 S CB -0.335 62.846 63.200 -0.032 0.000 0.784 314 S HN 0.337 nan 8.310 nan 0.000 0.504 315 T N 3.397 117.904 114.554 -0.079 0.000 2.674 315 T HA 0.075 4.426 4.350 0.002 0.000 0.265 315 T C 1.741 176.350 174.700 -0.152 0.000 1.039 315 T CA 1.607 63.645 62.100 -0.105 0.000 1.150 315 T CB -0.569 68.232 68.868 -0.111 0.000 0.864 315 T HN 0.328 nan 8.240 nan 0.000 0.427 316 L N 0.262 121.372 121.223 -0.188 0.000 2.083 316 L HA -0.083 4.258 4.340 0.002 0.000 0.209 316 L C 2.920 179.700 176.870 -0.150 0.000 1.083 316 L CA 1.330 56.017 54.840 -0.256 0.000 0.752 316 L CB -0.503 41.395 42.059 -0.268 0.000 0.899 316 L HN 0.166 nan 8.230 nan 0.000 0.433 317 R N -0.165 120.279 120.500 -0.092 0.000 2.096 317 R HA -0.130 4.211 4.340 0.002 0.000 0.235 317 R C 2.381 178.650 176.300 -0.051 0.000 1.127 317 R CA 1.401 57.468 56.100 -0.055 0.000 0.968 317 R CB -0.322 29.957 30.300 -0.035 0.000 0.861 317 R HN 0.360 nan 8.270 nan 0.000 0.440 318 A N 0.392 123.176 122.820 -0.061 0.000 1.970 318 A HA -0.075 4.246 4.320 0.002 0.000 0.216 318 A C 1.928 179.480 177.584 -0.054 0.000 1.170 318 A CA 0.667 52.675 52.037 -0.049 0.000 0.645 318 A CB -0.174 18.799 19.000 -0.046 0.000 0.816 318 A HN 0.227 nan 8.150 nan 0.000 0.447 319 L N -0.461 120.710 121.223 -0.087 0.000 2.095 319 L HA 0.077 4.418 4.340 0.002 0.000 0.204 319 L C 2.178 179.022 176.870 -0.043 0.000 1.080 319 L CA 1.306 56.093 54.840 -0.088 0.000 0.759 319 L CB -0.507 41.443 42.059 -0.181 0.000 0.914 319 L HN 0.353 nan 8.230 nan 0.000 0.439 320 L N 0.090 121.287 121.223 -0.043 0.000 2.021 320 L HA -0.218 4.123 4.340 0.002 0.000 0.215 320 L C -0.327 176.557 176.870 0.023 0.000 1.074 320 L CA 1.801 56.654 54.840 0.022 0.000 0.760 320 L CB -1.815 40.256 42.059 0.020 0.000 0.889 320 L HN 0.286 nan 8.230 nan 0.000 0.433 321 P HA -0.111 nan 4.420 nan 0.000 0.226 321 P C 1.572 178.875 177.300 0.004 0.000 1.153 321 P CA 1.170 64.272 63.100 0.005 0.000 0.777 321 P CB 0.079 31.778 31.700 -0.001 0.000 0.794 322 L N -2.065 119.161 121.223 0.004 0.000 2.446 322 L HA 0.066 4.407 4.340 0.002 0.000 0.219 322 L C 0.621 177.497 176.870 0.009 0.000 1.116 322 L CA 0.142 54.984 54.840 0.004 0.000 0.844 322 L CB -0.102 41.957 42.059 -0.000 0.000 0.970 322 L HN -0.241 nan 8.230 nan 0.000 0.457 323 V N 0.824 120.754 119.914 0.027 0.000 2.432 323 V HA 0.103 4.224 4.120 0.002 0.000 0.275 323 V C 0.383 176.481 176.094 0.006 0.000 1.043 323 V CA -0.548 61.773 62.300 0.036 0.000 0.925 323 V CB 1.381 33.272 31.823 0.113 0.000 0.985 323 V HN 0.153 nan 8.190 nan 0.000 0.466 324 E N 3.404 123.589 120.200 -0.024 0.000 2.338 324 E HA 0.134 4.485 4.350 0.002 0.000 0.272 324 E C 0.079 176.651 176.600 -0.047 0.000 1.029 324 E CA -0.305 56.071 56.400 -0.040 0.000 0.872 324 E CB 0.760 30.422 29.700 -0.065 0.000 1.015 324 E HN 0.675 nan 8.360 nan 0.000 0.417 325 E N 3.235 123.410 120.200 -0.041 0.000 2.376 325 E HA -0.010 4.341 4.350 0.002 0.000 0.266 325 E C -0.672 175.893 176.600 -0.058 0.000 1.009 325 E CA 0.141 56.512 56.400 -0.049 0.000 0.902 325 E CB 0.575 30.255 29.700 -0.033 0.000 0.972 325 E HN 0.241 nan 8.360 nan 0.000 0.439 326 K N 2.246 122.603 120.400 -0.072 0.000 2.156 326 K HA 0.318 4.639 4.320 0.002 0.000 0.271 326 K C 0.148 176.721 176.600 -0.046 0.000 0.995 326 K CA -0.296 55.951 56.287 -0.066 0.000 0.890 326 K CB 1.851 34.302 32.500 -0.080 0.000 1.073 326 K HN 0.464 nan 8.250 nan 0.000 0.454 327 A N 1.661 124.462 122.820 -0.033 0.000 2.030 327 A HA -0.071 4.250 4.320 0.002 0.000 0.215 327 A C 0.599 178.178 177.584 -0.009 0.000 1.164 327 A CA 0.647 52.673 52.037 -0.017 0.000 0.697 327 A CB -0.122 18.870 19.000 -0.013 0.000 0.827 327 A HN 0.756 nan 8.150 nan 0.000 0.457 328 D N 0.740 121.134 120.400 -0.011 0.000 2.338 328 D HA 0.203 4.844 4.640 0.002 0.000 0.255 328 D C 0.848 177.158 176.300 0.017 0.000 1.237 328 D CA -0.117 53.885 54.000 0.004 0.000 0.883 328 D CB 0.361 41.161 40.800 0.000 0.000 1.087 328 D HN 0.467 nan 8.370 nan 0.000 0.485 329 R N 2.279 122.797 120.500 0.030 0.000 2.596 329 R HA 0.267 4.608 4.340 0.002 0.000 0.369 329 R C 1.020 177.355 176.300 0.058 0.000 1.042 329 R CA -0.566 55.560 56.100 0.044 0.000 1.120 329 R CB 0.204 30.525 30.300 0.035 0.000 1.353 329 R HN 0.116 nan 8.270 nan 0.000 0.564 330 K N 0.615 121.057 120.400 0.070 0.000 2.032 330 K HA -0.132 4.189 4.320 0.002 0.000 0.209 330 K C 1.325 177.993 176.600 0.113 0.000 1.048 330 K CA 1.849 58.182 56.287 0.078 0.000 0.927 330 K CB -0.245 32.302 32.500 0.078 0.000 0.712 330 K HN 0.086 nan 8.250 nan 0.000 0.441 331 F N 1.727 121.672 119.950 -0.009 0.000 2.102 331 F HA -0.192 4.336 4.527 0.002 0.000 0.298 331 F C 1.959 177.759 175.800 -0.000 0.000 1.105 331 F CA 1.067 59.061 58.000 -0.009 0.000 1.239 331 F CB -0.465 38.522 39.000 -0.022 0.000 0.991 331 F HN -0.064 nan 8.300 nan 0.000 0.474 332 L N 0.663 121.868 121.223 -0.031 0.000 2.012 332 L HA -0.210 4.131 4.340 0.002 0.000 0.210 332 L C 1.948 178.759 176.870 -0.099 0.000 1.073 332 L CA 2.194 56.972 54.840 -0.104 0.000 0.748 332 L CB -1.249 40.825 42.059 0.025 0.000 0.891 332 L HN 0.041 nan 8.230 nan 0.000 0.431 333 D N -0.418 119.959 120.400 -0.038 0.000 2.144 333 D HA -0.203 4.438 4.640 0.002 0.000 0.199 333 D C 2.143 178.417 176.300 -0.043 0.000 0.984 333 D CA 1.250 55.236 54.000 -0.024 0.000 0.834 333 D CB -0.024 40.777 40.800 0.002 0.000 0.955 333 D HN 0.255 nan 8.370 nan 0.000 0.465 334 K N 1.103 121.461 120.400 -0.070 0.000 2.057 334 K HA 0.000 4.321 4.320 0.002 0.000 0.206 334 K C 1.819 178.355 176.600 -0.106 0.000 1.050 334 K CA 1.392 57.637 56.287 -0.070 0.000 0.935 334 K CB -0.476 31.993 32.500 -0.051 0.000 0.715 334 K HN 0.002 nan 8.250 nan 0.000 0.439 335 A N 0.707 123.388 122.820 -0.231 0.000 1.902 335 A HA -0.099 4.222 4.320 0.002 0.000 0.217 335 A C 2.209 179.766 177.584 -0.046 0.000 1.181 335 A CA 1.592 53.504 52.037 -0.208 0.000 0.623 335 A CB -0.708 18.061 19.000 -0.386 0.000 0.818 335 A HN 0.328 nan 8.150 nan 0.000 0.443 336 L N -1.023 120.178 121.223 -0.037 0.000 2.083 336 L HA -0.186 4.155 4.340 0.002 0.000 0.209 336 L C 2.640 179.571 176.870 0.102 0.000 1.083 336 L CA 1.714 56.583 54.840 0.048 0.000 0.752 336 L CB -0.433 41.632 42.059 0.010 0.000 0.899 336 L HN 0.568 nan 8.230 nan 0.000 0.433 337 E N 0.068 120.296 120.200 0.047 0.000 2.072 337 E HA -0.233 4.118 4.350 0.002 0.000 0.191 337 E C 1.753 178.390 176.600 0.061 0.000 0.985 337 E CA 0.984 57.410 56.400 0.044 0.000 0.801 337 E CB 0.132 29.843 29.700 0.019 0.000 0.750 337 E HN 0.395 nan 8.360 nan 0.000 0.452 338 D N -0.378 120.066 120.400 0.073 0.000 2.133 338 D HA -0.202 4.439 4.640 0.002 0.000 0.195 338 D C 1.753 178.141 176.300 0.147 0.000 0.997 338 D CA 1.047 55.114 54.000 0.111 0.000 0.840 338 D CB -0.157 40.719 40.800 0.127 0.000 0.947 338 D HN 0.255 nan 8.370 nan 0.000 0.452 339 Y N 1.821 122.148 120.300 0.045 0.000 2.181 339 Y HA -0.150 4.400 4.550 0.001 0.000 0.288 339 Y C 2.447 178.376 175.900 0.050 0.000 1.146 339 Y CA 1.520 59.663 58.100 0.072 0.000 1.164 339 Y CB -0.214 38.277 38.460 0.051 0.000 0.982 339 Y HN -0.183 nan 8.280 nan 0.000 0.515 340 R N 0.106 120.576 120.500 -0.049 0.000 2.105 340 R HA -0.169 4.172 4.340 0.002 0.000 0.239 340 R C 1.824 178.037 176.300 -0.145 0.000 1.135 340 R CA 1.642 57.656 56.100 -0.144 0.000 0.967 340 R CB -0.289 29.995 30.300 -0.026 0.000 0.861 340 R HN 0.406 nan 8.270 nan 0.000 0.442 341 D N 0.193 120.553 120.400 -0.066 0.000 2.097 341 D HA -0.131 4.510 4.640 0.002 0.000 0.195 341 D C 1.782 178.034 176.300 -0.080 0.000 0.989 341 D CA 1.558 55.530 54.000 -0.047 0.000 0.827 341 D CB -0.293 40.512 40.800 0.008 0.000 0.966 341 D HN 0.253 nan 8.370 nan 0.000 0.456 342 A N 0.934 123.707 122.820 -0.078 0.000 1.877 342 A HA -0.188 4.133 4.320 0.002 0.000 0.216 342 A C 2.205 179.623 177.584 -0.276 0.000 1.186 342 A CA 1.785 53.768 52.037 -0.090 0.000 0.620 342 A CB -0.488 18.571 19.000 0.097 0.000 0.822 342 A HN 0.065 nan 8.150 nan 0.000 0.443 343 R N 0.273 120.515 120.500 -0.430 0.000 2.159 343 R HA -0.123 4.218 4.340 0.002 0.000 0.237 343 R C 2.055 178.187 176.300 -0.279 0.000 1.131 343 R CA 2.076 57.888 56.100 -0.480 0.000 0.982 343 R CB -0.382 29.521 30.300 -0.661 0.000 0.868 343 R HN 0.618 nan 8.270 nan 0.000 0.453 344 K N -1.288 118.992 120.400 -0.200 0.000 2.116 344 K HA -0.009 4.312 4.320 0.002 0.000 0.203 344 K C 1.858 178.401 176.600 -0.095 0.000 1.052 344 K CA 1.266 57.480 56.287 -0.120 0.000 0.952 344 K CB -0.322 32.124 32.500 -0.089 0.000 0.729 344 K HN 0.286 nan 8.250 nan 0.000 0.446 345 G N 1.539 110.278 108.800 -0.102 0.000 2.418 345 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 345 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 345 G C 1.338 176.198 174.900 -0.067 0.000 1.158 345 G CA 0.444 45.501 45.100 -0.071 0.000 0.771 345 G HN 0.149 nan 8.290 nan 0.000 0.545 346 L N 1.264 122.410 121.223 -0.128 0.000 2.042 346 L HA -0.047 4.294 4.340 0.002 0.000 0.210 346 L C 2.304 179.227 176.870 0.088 0.000 1.076 346 L CA 1.618 56.402 54.840 -0.093 0.000 0.749 346 L CB -0.780 41.049 42.059 -0.385 0.000 0.893 346 L HN 0.141 nan 8.230 nan 0.000 0.432 347 D N -0.736 119.672 120.400 0.013 0.000 2.178 347 D HA -0.143 4.498 4.640 0.002 0.000 0.202 347 D C 1.751 178.063 176.300 0.019 0.000 0.974 347 D CA 0.819 54.850 54.000 0.051 0.000 0.841 347 D CB -0.079 40.716 40.800 -0.008 0.000 0.953 347 D HN 0.298 nan 8.370 nan 0.000 0.478 348 D N -0.055 120.337 120.400 -0.014 0.000 2.219 348 D HA -0.042 4.599 4.640 0.002 0.000 0.205 348 D C 2.037 178.301 176.300 -0.060 0.000 0.970 348 D CA 0.288 54.266 54.000 -0.036 0.000 0.851 348 D CB -0.004 40.770 40.800 -0.042 0.000 0.943 348 D HN 0.262 nan 8.370 nan 0.000 0.488 349 L N 0.020 121.212 121.223 -0.051 0.000 2.478 349 L HA 0.076 4.417 4.340 0.002 0.000 0.223 349 L C 1.303 178.072 176.870 -0.168 0.000 1.140 349 L CA 0.209 54.970 54.840 -0.131 0.000 0.842 349 L CB 0.010 42.026 42.059 -0.072 0.000 0.953 349 L HN -0.111 nan 8.230 nan 0.000 0.452 350 A N 0.500 123.266 122.820 -0.090 0.000 3.282 350 A HA 0.325 4.646 4.320 0.002 0.000 0.287 350 A C 0.107 177.724 177.584 0.055 0.000 1.366 350 A CA -0.327 51.656 52.037 -0.089 0.000 1.069 350 A CB -0.327 18.563 19.000 -0.184 0.000 1.109 350 A HN 0.110 nan 8.150 nan 0.000 0.638 351 K N 1.180 121.563 120.400 -0.030 0.000 2.281 351 K HA 0.535 4.856 4.320 0.002 0.000 0.242 351 K C -2.925 173.353 176.600 -0.537 0.000 0.971 351 K CA -2.188 53.991 56.287 -0.180 0.000 0.834 351 K CB 1.982 34.414 32.500 -0.113 0.000 1.181 351 K HN 0.154 nan 8.250 nan 0.000 0.435 352 P HA 0.063 nan 4.420 nan 0.000 0.272 352 P C -0.740 176.299 177.300 -0.436 0.000 1.223 352 P CA -0.188 62.334 63.100 -0.964 0.000 0.784 352 P CB 1.243 32.494 31.700 -0.748 0.000 0.923 353 S N -0.179 115.299 115.700 -0.369 0.000 2.596 353 S HA 0.241 4.712 4.470 0.002 0.000 0.270 353 S C 0.398 174.875 174.600 -0.205 0.000 1.155 353 S CA -0.489 57.564 58.200 -0.245 0.000 0.827 353 S CB 1.316 64.361 63.200 -0.259 0.000 1.130 353 S HN 0.357 nan 8.310 nan 0.000 0.467 354 E N 0.558 120.671 120.200 -0.146 0.000 2.400 354 E HA 0.140 4.491 4.350 0.002 0.000 0.195 354 E C 1.089 177.620 176.600 -0.114 0.000 1.012 354 E CA 0.260 56.591 56.400 -0.116 0.000 0.875 354 E CB 0.182 29.832 29.700 -0.084 0.000 0.859 354 E HN 0.355 nan 8.360 nan 0.000 0.498 355 K N 0.437 120.758 120.400 -0.131 0.000 2.001 355 K HA 0.079 4.400 4.320 0.002 0.000 0.208 355 K C 0.114 176.632 176.600 -0.138 0.000 1.048 355 K CA 1.091 57.309 56.287 -0.116 0.000 0.932 355 K CB 0.316 32.756 32.500 -0.101 0.000 0.715 355 K HN 0.102 nan 8.250 nan 0.000 0.437 356 A N -0.875 121.814 122.820 -0.220 0.000 2.549 356 A HA 0.423 4.743 4.320 0.002 0.000 0.291 356 A C -1.503 175.884 177.584 -0.328 0.000 1.034 356 A CA -0.865 51.048 52.037 -0.207 0.000 0.655 356 A CB 0.445 19.358 19.000 -0.146 0.000 1.299 356 A HN 0.057 nan 8.150 nan 0.000 0.427 357 I N 3.001 123.439 120.570 -0.220 0.000 2.312 357 I HA 0.241 4.412 4.170 0.002 0.000 0.291 357 I C -0.228 175.775 176.117 -0.190 0.000 1.031 357 I CA -0.555 60.624 61.300 -0.202 0.000 1.293 357 I CB 0.638 38.581 38.000 -0.096 0.000 1.403 357 I HN 0.509 nan 8.210 nan 0.000 0.484 358 H N 8.615 127.636 119.070 -0.082 0.000 2.899 358 H HA 0.077 4.634 4.556 0.002 0.000 0.303 358 H C -1.478 173.724 175.328 -0.210 0.000 1.042 358 H CA -2.028 53.934 56.048 -0.144 0.000 1.479 358 H CB 0.559 30.220 29.762 -0.169 0.000 1.493 358 H HN 0.420 nan 8.280 nan 0.000 0.534 359 P HA -0.167 nan 4.420 nan 0.000 0.222 359 P C 1.230 178.164 177.300 -0.610 0.000 1.147 359 P CA 1.077 63.998 63.100 -0.298 0.000 0.790 359 P CB 0.426 31.983 31.700 -0.239 0.000 0.780 360 Q N -0.983 118.296 119.800 -0.870 0.000 2.172 360 Q HA -0.187 4.154 4.340 0.002 0.000 0.200 360 Q C 2.177 177.753 176.000 -0.707 0.000 0.964 360 Q CA 1.112 56.298 55.803 -1.027 0.000 0.855 360 Q CB -1.609 26.462 28.738 -1.112 0.000 0.918 360 Q HN 0.235 nan 8.270 nan 0.000 0.444 361 Y N 2.257 122.283 120.300 -0.456 0.000 2.128 361 Y HA -0.234 4.317 4.550 0.001 0.000 0.284 361 Y C 2.228 177.997 175.900 -0.219 0.000 1.154 361 Y CA 1.514 59.447 58.100 -0.279 0.000 1.149 361 Y CB -0.462 37.902 38.460 -0.160 0.000 0.976 361 Y HN 0.157 nan 8.280 nan 0.000 0.505 362 L N 0.788 121.833 121.223 -0.298 0.000 2.012 362 L HA -0.102 4.239 4.340 0.002 0.000 0.210 362 L C 2.419 179.174 176.870 -0.192 0.000 1.073 362 L CA 2.327 56.960 54.840 -0.345 0.000 0.748 362 L CB -1.409 40.414 42.059 -0.394 0.000 0.891 362 L HN 0.253 nan 8.230 nan 0.000 0.431 363 A N -1.042 121.745 122.820 -0.055 0.000 1.902 363 A HA -0.280 4.041 4.320 0.002 0.000 0.217 363 A C 2.340 179.931 177.584 0.012 0.000 1.181 363 A CA 1.734 53.843 52.037 0.119 0.000 0.623 363 A CB -0.773 18.359 19.000 0.219 0.000 0.818 363 A HN 0.692 nan 8.150 nan 0.000 0.443 364 Q N -1.060 118.651 119.800 -0.149 0.000 2.124 364 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 364 Q C 1.976 177.932 176.000 -0.073 0.000 0.977 364 Q CA 1.645 57.401 55.803 -0.078 0.000 0.850 364 Q CB -0.110 28.544 28.738 -0.141 0.000 0.901 364 Q HN 0.638 nan 8.270 nan 0.000 0.429 365 Q N 0.066 119.761 119.800 -0.175 0.000 2.187 365 Q HA -0.026 4.315 4.340 0.002 0.000 0.199 365 Q C 2.143 178.248 176.000 0.175 0.000 0.957 365 Q CA 0.707 56.464 55.803 -0.078 0.000 0.857 365 Q CB -0.043 28.561 28.738 -0.224 0.000 0.929 365 Q HN 0.503 nan 8.270 nan 0.000 0.453 366 I N 0.424 121.092 120.570 0.163 0.000 2.163 366 I HA -0.286 3.885 4.170 0.002 0.000 0.243 366 I C 2.512 178.835 176.117 0.343 0.000 1.085 366 I CA 1.249 62.757 61.300 0.346 0.000 1.347 366 I CB -0.319 37.879 38.000 0.330 0.000 1.044 366 I HN 0.133 nan 8.210 nan 0.000 0.408 367 S N -0.328 115.471 115.700 0.165 0.000 2.382 367 S HA -0.295 4.176 4.470 0.002 0.000 0.228 367 S C 2.115 176.792 174.600 0.128 0.000 1.027 367 S CA 1.754 60.014 58.200 0.100 0.000 0.991 367 S CB -0.370 62.842 63.200 0.019 0.000 0.823 367 S HN 0.557 nan 8.310 nan 0.000 0.469 368 H N -0.511 118.534 119.070 -0.041 0.000 2.357 368 H HA 0.078 4.635 4.556 0.002 0.000 0.301 368 H C 1.273 176.482 175.328 -0.199 0.000 1.082 368 H CA 2.077 57.995 56.048 -0.215 0.000 1.342 368 H CB -0.295 29.185 29.762 -0.470 0.000 1.389 368 H HN 0.495 nan 8.280 nan 0.000 0.511 369 F N 0.106 120.128 119.950 0.121 0.000 2.714 369 F HA 0.411 4.939 4.527 0.002 0.000 0.294 369 F C 1.609 177.563 175.800 0.256 0.000 1.120 369 F CA 0.375 58.462 58.000 0.145 0.000 1.398 369 F CB -0.372 38.772 39.000 0.239 0.000 1.120 369 F HN 0.180 nan 8.300 nan 0.000 0.589 370 A N 0.844 123.891 122.820 0.379 0.000 2.406 370 A HA 0.573 4.894 4.320 0.002 0.000 0.243 370 A C 0.688 178.241 177.584 -0.052 0.000 1.082 370 A CA -0.115 51.902 52.037 -0.034 0.000 0.786 370 A CB -0.234 18.829 19.000 0.105 0.000 1.029 370 A HN 0.246 nan 8.150 nan 0.000 0.495 371 A N 0.635 123.333 122.820 -0.203 0.000 2.492 371 A HA 0.305 4.626 4.320 0.002 0.000 0.236 371 A C 1.109 178.651 177.584 -0.069 0.000 1.078 371 A CA 0.439 52.401 52.037 -0.127 0.000 0.773 371 A CB 0.036 18.932 19.000 -0.174 0.000 1.023 371 A HN 0.996 nan 8.150 nan 0.000 0.504 372 D N 0.166 120.537 120.400 -0.049 0.000 2.371 372 D HA -0.114 4.527 4.640 0.002 0.000 0.221 372 D C 0.130 176.401 176.300 -0.048 0.000 0.986 372 D CA 1.205 55.187 54.000 -0.031 0.000 0.899 372 D CB 0.007 40.788 40.800 -0.031 0.000 0.902 372 D HN 0.555 nan 8.370 nan 0.000 0.530 373 D N -0.488 119.864 120.400 -0.080 0.000 2.720 373 D HA 0.300 4.941 4.640 0.002 0.000 0.285 373 D C 0.179 176.386 176.300 -0.155 0.000 1.359 373 D CA -0.704 53.239 54.000 -0.095 0.000 0.818 373 D CB -0.381 40.367 40.800 -0.085 0.000 1.108 373 D HN 0.202 nan 8.370 nan 0.000 0.474 374 A N 0.538 123.218 122.820 -0.233 0.000 2.466 374 A HA 0.428 4.749 4.320 0.002 0.000 0.238 374 A C 0.228 177.506 177.584 -0.511 0.000 1.074 374 A CA -0.093 51.656 52.037 -0.480 0.000 0.774 374 A CB 0.181 18.690 19.000 -0.818 0.000 1.015 374 A HN 0.399 nan 8.150 nan 0.000 0.498 375 I N 1.419 121.689 120.570 -0.499 0.000 2.339 375 I HA 0.332 4.503 4.170 0.002 0.000 0.290 375 I C -1.033 174.829 176.117 -0.426 0.000 0.994 375 I CA 0.025 61.133 61.300 -0.320 0.000 1.191 375 I CB 0.922 38.823 38.000 -0.165 0.000 1.343 375 I HN 0.492 nan 8.210 nan 0.000 0.458 376 F N 3.710 123.655 119.950 -0.009 0.000 2.443 376 F HA 0.539 5.068 4.527 0.002 0.000 0.335 376 F C 0.712 176.522 175.800 0.016 0.000 1.104 376 F CA -0.634 57.376 58.000 0.016 0.000 1.013 376 F CB 1.995 41.022 39.000 0.045 0.000 1.136 376 F HN 0.346 nan 8.300 nan 0.000 0.470 377 T N -0.550 114.113 114.554 0.182 0.000 2.908 377 T HA 0.740 5.091 4.350 0.002 0.000 0.290 377 T C -0.854 173.894 174.700 0.081 0.000 1.034 377 T CA -0.888 61.258 62.100 0.076 0.000 1.010 377 T CB 1.386 70.246 68.868 -0.014 0.000 1.068 377 T HN 0.924 nan 8.240 nan 0.000 0.481 378 C N 1.154 120.457 119.300 0.006 0.000 2.608 378 C HA 0.696 5.157 4.460 0.002 0.000 0.325 378 C C -0.500 174.428 174.990 -0.104 0.000 1.147 378 C CA -1.031 57.979 59.018 -0.013 0.000 1.359 378 C CB 0.640 28.404 27.740 0.040 0.000 1.912 378 C HN 0.900 nan 8.230 nan 0.000 0.466 379 D N 1.836 122.165 120.400 -0.118 0.000 2.414 379 D HA 0.247 4.888 4.640 0.002 0.000 0.242 379 D C 0.380 176.581 176.300 -0.165 0.000 1.129 379 D CA 0.271 54.180 54.000 -0.150 0.000 0.885 379 D CB 1.616 42.345 40.800 -0.118 0.000 1.198 379 D HN 0.563 nan 8.370 nan 0.000 0.437 380 V N 2.105 121.916 119.914 -0.172 0.000 2.599 380 V HA 0.451 4.572 4.120 0.002 0.000 0.300 380 V C 1.219 177.184 176.094 -0.216 0.000 1.034 380 V CA 1.258 63.445 62.300 -0.188 0.000 1.115 380 V CB 0.295 32.025 31.823 -0.155 0.000 0.934 380 V HN 0.877 nan 8.190 nan 0.000 0.485 381 G N 3.979 112.566 108.800 -0.355 0.000 2.280 381 G HA2 -0.057 3.904 3.960 0.002 0.000 0.277 381 G HA3 -0.057 3.904 3.960 0.002 0.000 0.277 381 G C 0.623 175.287 174.900 -0.393 0.000 1.288 381 G CA 0.341 45.258 45.100 -0.306 0.000 1.075 381 G HN 1.084 nan 8.290 nan 0.000 0.480 382 T N -1.391 113.024 114.554 -0.232 0.000 2.803 382 T HA -0.013 4.338 4.350 0.002 0.000 0.269 382 T C 0.097 174.336 174.700 -0.768 0.000 1.052 382 T CA 2.399 64.214 62.100 -0.475 0.000 1.136 382 T CB -1.004 67.782 68.868 -0.137 0.000 0.864 382 T HN 0.331 nan 8.240 nan 0.000 0.467 383 P HA -0.007 nan 4.420 nan 0.000 0.220 383 P C 1.597 178.688 177.300 -0.349 0.000 1.148 383 P CA 1.107 63.881 63.100 -0.544 0.000 0.803 383 P CB -0.380 31.045 31.700 -0.458 0.000 0.782 384 T N -0.888 113.482 114.554 -0.306 0.000 2.777 384 T HA -0.091 4.260 4.350 0.002 0.000 0.266 384 T C 1.794 176.349 174.700 -0.241 0.000 1.040 384 T CA 1.220 63.222 62.100 -0.164 0.000 1.141 384 T CB -0.937 67.854 68.868 -0.127 0.000 0.868 384 T HN -0.100 nan 8.240 nan 0.000 0.444 385 V N 0.145 119.785 119.914 -0.456 0.000 2.295 385 V HA -0.199 3.922 4.120 0.002 0.000 0.246 385 V C 2.114 178.096 176.094 -0.186 0.000 1.049 385 V CA 1.560 63.585 62.300 -0.459 0.000 1.024 385 V CB -0.901 30.415 31.823 -0.844 0.000 0.648 385 V HN 0.655 nan 8.190 nan 0.000 0.447 386 W N 0.025 121.339 121.300 0.024 0.000 2.388 386 W HA 0.025 4.686 4.660 0.002 0.000 0.294 386 W C 2.658 179.257 176.519 0.134 0.000 1.212 386 W CA 0.469 57.906 57.345 0.154 0.000 1.271 386 W CB -0.484 29.011 29.460 0.058 0.000 1.126 386 W HN 0.181 nan 8.180 nan 0.000 0.535 387 A N 1.193 124.119 122.820 0.177 0.000 1.877 387 A HA -0.125 4.196 4.320 0.002 0.000 0.216 387 A C 2.104 179.723 177.584 0.059 0.000 1.186 387 A CA 2.446 54.535 52.037 0.086 0.000 0.620 387 A CB -1.342 17.687 19.000 0.048 0.000 0.822 387 A HN 0.214 nan 8.150 nan 0.000 0.443 388 A N -0.389 122.446 122.820 0.025 0.000 1.917 388 A HA -0.208 4.113 4.320 0.002 0.000 0.219 388 A C 2.266 179.891 177.584 0.068 0.000 1.182 388 A CA 1.824 53.870 52.037 0.015 0.000 0.633 388 A CB -0.408 18.569 19.000 -0.039 0.000 0.819 388 A HN 0.570 nan 8.150 nan 0.000 0.448 389 R N -3.223 117.297 120.500 0.034 0.000 2.223 389 R HA 0.116 4.457 4.340 0.002 0.000 0.198 389 R C 0.926 176.912 176.300 -0.523 0.000 0.984 389 R CA 0.950 56.907 56.100 -0.238 0.000 1.018 389 R CB 0.024 30.107 30.300 -0.361 0.000 0.945 389 R HN 0.674 nan 8.270 nan 0.000 0.479 390 Y N -0.543 119.801 120.300 0.072 0.000 2.423 390 Y HA 0.274 4.825 4.550 0.002 0.000 0.257 390 Y C 0.382 176.268 175.900 -0.022 0.000 1.087 390 Y CA -0.437 57.679 58.100 0.027 0.000 1.258 390 Y CB 0.758 39.248 38.460 0.050 0.000 1.237 390 Y HN -0.180 nan 8.280 nan 0.000 0.517 391 L N 2.430 123.676 121.223 0.038 0.000 2.361 391 L HA 0.141 4.482 4.340 0.002 0.000 0.278 391 L C 0.275 177.107 176.870 -0.065 0.000 1.113 391 L CA -0.061 54.703 54.840 -0.126 0.000 0.849 391 L CB 0.744 42.620 42.059 -0.306 0.000 1.155 391 L HN 0.025 nan 8.230 nan 0.000 0.452 392 K N 4.638 125.013 120.400 -0.041 0.000 2.276 392 K HA 0.329 4.650 4.320 0.002 0.000 0.285 392 K C -0.405 176.200 176.600 0.008 0.000 1.062 392 K CA -0.665 55.629 56.287 0.012 0.000 0.918 392 K CB 0.667 33.191 32.500 0.040 0.000 1.055 392 K HN 0.402 nan 8.250 nan 0.000 0.477 393 M N 2.909 122.524 119.600 0.026 0.000 2.471 393 M HA 0.189 4.670 4.480 0.002 0.000 0.309 393 M C 0.461 176.742 176.300 -0.031 0.000 1.186 393 M CA -0.472 54.830 55.300 0.002 0.000 1.008 393 M CB 0.953 33.565 32.600 0.020 0.000 1.551 393 M HN 0.788 nan 8.290 nan 0.000 0.477 394 N N -1.342 117.205 118.700 -0.256 0.000 1.958 394 N HA 0.195 4.936 4.740 0.002 0.000 0.223 394 N C 0.641 175.580 175.510 -0.950 0.000 1.395 394 N CA 0.497 53.310 53.050 -0.395 0.000 0.737 394 N CB 0.150 38.542 38.487 -0.159 0.000 1.155 394 N HN 0.925 nan 8.380 nan 0.000 0.529 395 G N 0.500 108.494 108.800 -1.345 0.000 2.195 395 G HA2 -0.351 3.610 3.960 0.002 0.000 0.246 395 G HA3 -0.351 3.610 3.960 0.002 0.000 0.246 395 G C 0.791 175.435 174.900 -0.425 0.000 0.984 395 G CA 0.757 45.163 45.100 -1.156 0.000 0.633 395 G HN 0.468 nan 8.290 nan 0.000 0.525 396 K N -0.459 119.756 120.400 -0.308 0.000 2.362 396 K HA 0.281 4.602 4.320 0.002 0.000 0.203 396 K C 1.403 177.936 176.600 -0.111 0.000 1.198 396 K CA -0.354 55.837 56.287 -0.159 0.000 0.908 396 K CB 0.387 32.813 32.500 -0.123 0.000 1.236 396 K HN 0.257 nan 8.250 nan 0.000 0.487 397 R N 1.530 121.976 120.500 -0.090 0.000 2.756 397 R HA 0.116 4.457 4.340 0.002 0.000 0.264 397 R C -0.115 176.189 176.300 0.007 0.000 1.026 397 R CA 0.387 56.489 56.100 0.003 0.000 1.121 397 R CB 0.373 30.759 30.300 0.144 0.000 0.999 397 R HN -0.034 nan 8.270 nan 0.000 0.449 398 R N 1.298 121.837 120.500 0.065 0.000 2.795 398 R HA 0.453 4.794 4.340 0.002 0.000 0.275 398 R C -1.319 175.083 176.300 0.171 0.000 0.981 398 R CA -1.237 54.898 56.100 0.057 0.000 0.917 398 R CB 1.608 31.917 30.300 0.015 0.000 1.202 398 R HN 0.301 nan 8.270 nan 0.000 0.469 399 L N 2.981 124.287 121.223 0.138 0.000 2.372 399 L HA 0.518 4.859 4.340 0.002 0.000 0.274 399 L C -1.453 175.541 176.870 0.206 0.000 0.988 399 L CA -0.291 54.677 54.840 0.214 0.000 0.833 399 L CB 1.303 43.479 42.059 0.196 0.000 1.236 399 L HN 0.460 nan 8.230 nan 0.000 0.410 400 L N 4.605 125.911 121.223 0.138 0.000 2.342 400 L HA 1.017 5.358 4.340 0.002 0.000 0.271 400 L C 0.360 177.094 176.870 -0.226 0.000 1.008 400 L CA -0.551 54.291 54.840 0.003 0.000 0.818 400 L CB 1.761 43.798 42.059 -0.036 0.000 1.296 400 L HN 0.763 nan 8.230 nan 0.000 0.427 401 G N -0.121 108.254 108.800 -0.709 0.000 2.634 401 G HA2 0.307 4.268 3.960 0.002 0.000 0.309 401 G HA3 0.307 4.268 3.960 0.002 0.000 0.309 401 G C -1.440 172.923 174.900 -0.896 0.000 1.299 401 G CA -0.272 44.162 45.100 -1.111 0.000 0.798 401 G HN 0.349 nan 8.290 nan 0.000 0.490 402 S N 0.081 115.365 115.700 -0.694 0.000 2.514 402 S HA 0.425 4.896 4.470 0.002 0.000 0.179 402 S C 0.343 174.847 174.600 -0.160 0.000 1.409 402 S CA -0.665 57.377 58.200 -0.264 0.000 1.138 402 S CB -0.664 62.513 63.200 -0.039 0.000 1.217 402 S HN 0.369 nan 8.310 nan 0.000 0.493 403 F N 1.349 121.313 119.950 0.023 0.000 2.367 403 F HA 0.197 4.725 4.527 0.002 0.000 0.298 403 F C 2.116 177.919 175.800 0.006 0.000 1.094 403 F CA 0.266 58.267 58.000 0.002 0.000 1.409 403 F CB -0.286 38.722 39.000 0.014 0.000 1.064 403 F HN 0.412 nan 8.300 nan 0.000 0.528 404 N N -1.295 117.512 118.700 0.179 0.000 2.428 404 N HA -0.094 4.647 4.740 0.002 0.000 0.181 404 N C 1.769 177.359 175.510 0.133 0.000 1.028 404 N CA 0.915 54.033 53.050 0.114 0.000 0.877 404 N CB -0.537 37.990 38.487 0.067 0.000 1.064 404 N HN 0.228 nan 8.380 nan 0.000 0.434 405 H N 0.016 119.115 119.070 0.049 0.000 2.482 405 H HA 0.180 4.737 4.556 0.002 0.000 0.286 405 H C 0.632 175.981 175.328 0.036 0.000 1.017 405 H CA 1.253 57.336 56.048 0.059 0.000 1.322 405 H CB -0.298 29.518 29.762 0.090 0.000 1.426 405 H HN 0.290 nan 8.280 nan 0.000 0.546 406 G N 0.574 109.356 108.800 -0.030 0.000 2.225 406 G HA2 -0.273 3.688 3.960 0.002 0.000 0.264 406 G HA3 -0.273 3.688 3.960 0.002 0.000 0.264 406 G C 0.067 174.871 174.900 -0.159 0.000 1.060 406 G CA 0.656 45.701 45.100 -0.093 0.000 0.833 406 G HN 0.667 nan 8.290 nan 0.000 0.498 407 S N -0.333 115.308 115.700 -0.099 0.000 2.513 407 S HA 0.676 5.147 4.470 0.002 0.000 0.276 407 S C 1.218 175.786 174.600 -0.053 0.000 1.254 407 S CA -0.519 57.655 58.200 -0.043 0.000 1.053 407 S CB 0.347 63.675 63.200 0.215 0.000 0.958 407 S HN 0.389 nan 8.310 nan 0.000 0.491 408 M N 3.807 123.367 119.600 -0.067 0.000 2.243 408 M HA 0.163 4.644 4.480 0.002 0.000 0.309 408 M C 1.279 177.502 176.300 -0.129 0.000 1.050 408 M CA 1.233 56.481 55.300 -0.087 0.000 1.139 408 M CB 0.030 32.596 32.600 -0.056 0.000 1.457 408 M HN 1.100 nan 8.290 nan 0.000 0.440 409 A N 0.821 123.537 122.820 -0.173 0.000 3.028 409 A HA -0.177 4.143 4.320 0.002 0.000 0.248 409 A C 1.064 178.379 177.584 -0.449 0.000 1.316 409 A CA 1.124 53.023 52.037 -0.230 0.000 1.003 409 A CB -2.553 16.342 19.000 -0.175 0.000 1.148 409 A HN 1.024 nan 8.150 nan 0.000 0.828 410 N N 0.110 118.480 118.700 -0.551 0.000 2.354 410 N HA 0.130 4.871 4.740 0.002 0.000 0.179 410 N C 1.704 176.879 175.510 -0.559 0.000 1.021 410 N CA 1.428 53.918 53.050 -0.934 0.000 0.887 410 N CB -0.650 37.436 38.487 -0.668 0.000 0.974 410 N HN 1.113 nan 8.380 nan 0.000 0.437 411 A N 2.322 124.953 122.820 -0.316 0.000 1.858 411 A HA -0.116 4.205 4.320 0.002 0.000 0.216 411 A C 2.403 179.913 177.584 -0.124 0.000 1.190 411 A CA 1.772 53.703 52.037 -0.177 0.000 0.617 411 A CB -0.736 18.213 19.000 -0.084 0.000 0.827 411 A HN 0.426 nan 8.150 nan 0.000 0.443 412 M N -0.229 119.322 119.600 -0.081 0.000 2.132 412 M HA -0.041 4.440 4.480 0.002 0.000 0.263 412 M C -1.048 175.215 176.300 -0.061 0.000 1.065 412 M CA 1.925 57.226 55.300 0.001 0.000 1.122 412 M CB -0.865 31.802 32.600 0.113 0.000 1.365 412 M HN 0.140 nan 8.290 nan 0.000 0.411 413 P HA -0.142 nan 4.420 nan 0.000 0.215 413 P C 1.088 178.287 177.300 -0.168 0.000 1.153 413 P CA 1.493 64.499 63.100 -0.156 0.000 0.853 413 P CB -0.145 31.421 31.700 -0.223 0.000 0.788 414 Q N -0.866 118.814 119.800 -0.200 0.000 2.119 414 Q HA -0.107 4.234 4.340 0.002 0.000 0.201 414 Q C 2.213 178.145 176.000 -0.114 0.000 0.972 414 Q CA 1.501 57.213 55.803 -0.152 0.000 0.847 414 Q CB -0.670 27.979 28.738 -0.147 0.000 0.903 414 Q HN 0.166 nan 8.270 nan 0.000 0.433 415 A N 0.693 123.466 122.820 -0.078 0.000 1.902 415 A HA -0.190 4.131 4.320 0.002 0.000 0.217 415 A C 1.994 179.568 177.584 -0.017 0.000 1.181 415 A CA 1.056 53.074 52.037 -0.032 0.000 0.623 415 A CB -0.563 18.441 19.000 0.007 0.000 0.818 415 A HN 0.284 nan 8.150 nan 0.000 0.443 416 L N -0.057 121.154 121.223 -0.020 0.000 2.012 416 L HA -0.115 4.226 4.340 0.002 0.000 0.210 416 L C 2.588 179.471 176.870 0.023 0.000 1.073 416 L CA 2.194 57.049 54.840 0.025 0.000 0.748 416 L CB -1.157 40.911 42.059 0.016 0.000 0.891 416 L HN 0.374 nan 8.230 nan 0.000 0.431 417 G N -1.918 106.768 108.800 -0.190 0.000 2.408 417 G HA2 -0.157 3.804 3.960 0.002 0.000 0.217 417 G HA3 -0.157 3.804 3.960 0.002 0.000 0.217 417 G C 1.632 176.528 174.900 -0.006 0.000 1.150 417 G CA 0.737 45.688 45.100 -0.248 0.000 0.776 417 G HN 0.568 nan 8.290 nan 0.000 0.542 418 A N 0.407 123.207 122.820 -0.033 0.000 1.877 418 A HA -0.119 4.202 4.320 0.002 0.000 0.216 418 A C 2.316 179.913 177.584 0.021 0.000 1.186 418 A CA 2.284 54.315 52.037 -0.009 0.000 0.620 418 A CB -0.535 18.445 19.000 -0.034 0.000 0.822 418 A HN 0.394 nan 8.150 nan 0.000 0.443 419 Q N -0.259 119.558 119.800 0.029 0.000 2.124 419 Q HA -0.035 4.306 4.340 0.002 0.000 0.202 419 Q C 1.992 178.032 176.000 0.066 0.000 0.977 419 Q CA 2.093 57.916 55.803 0.033 0.000 0.850 419 Q CB -0.567 28.192 28.738 0.035 0.000 0.901 419 Q HN 0.576 nan 8.270 nan 0.000 0.429 420 A N -1.139 121.765 122.820 0.139 0.000 1.969 420 A HA -0.108 4.213 4.320 0.002 0.000 0.218 420 A C 2.170 179.822 177.584 0.112 0.000 1.169 420 A CA 1.720 53.846 52.037 0.148 0.000 0.635 420 A CB -0.621 18.548 19.000 0.282 0.000 0.810 420 A HN 0.459 nan 8.150 nan 0.000 0.445 421 T N 0.009 114.637 114.554 0.123 0.000 2.896 421 T HA 0.009 4.360 4.350 0.002 0.000 0.263 421 T C 0.467 175.191 174.700 0.040 0.000 1.050 421 T CA 0.915 63.067 62.100 0.086 0.000 1.140 421 T CB 0.000 68.918 68.868 0.084 0.000 0.877 421 T HN 0.396 nan 8.240 nan 0.000 0.457 422 E N 1.413 121.628 120.200 0.025 0.000 2.916 422 E HA 0.182 4.533 4.350 0.002 0.000 0.217 422 E C -2.024 174.572 176.600 -0.005 0.000 1.100 422 E CA -1.829 54.571 56.400 0.001 0.000 0.891 422 E CB 1.375 31.065 29.700 -0.016 0.000 1.311 422 E HN 0.277 nan 8.360 nan 0.000 0.421 423 P HA -0.126 nan 4.420 nan 0.000 0.222 423 P C 0.741 178.032 177.300 -0.014 0.000 1.147 423 P CA 1.031 64.129 63.100 -0.003 0.000 0.790 423 P CB 0.574 32.273 31.700 -0.002 0.000 0.780 424 E N -0.784 119.404 120.200 -0.020 0.000 2.474 424 E HA 0.037 4.388 4.350 0.002 0.000 0.194 424 E C 0.882 177.457 176.600 -0.042 0.000 1.041 424 E CA 0.076 56.460 56.400 -0.027 0.000 0.874 424 E CB 0.054 29.739 29.700 -0.024 0.000 0.914 424 E HN 0.212 nan 8.360 nan 0.000 0.498 425 R N 1.198 121.667 120.500 -0.052 0.000 2.540 425 R HA 0.138 4.479 4.340 0.002 0.000 0.287 425 R C -0.100 176.136 176.300 -0.107 0.000 0.980 425 R CA -0.372 55.680 56.100 -0.080 0.000 0.966 425 R CB 0.921 31.175 30.300 -0.077 0.000 1.106 425 R HN -0.119 nan 8.270 nan 0.000 0.480 426 Q N 2.477 122.182 119.800 -0.159 0.000 2.304 426 Q HA 0.306 4.647 4.340 0.002 0.000 0.260 426 Q C -1.253 174.588 176.000 -0.266 0.000 0.965 426 Q CA -0.332 55.341 55.803 -0.216 0.000 0.898 426 Q CB 0.944 29.499 28.738 -0.305 0.000 1.196 426 Q HN 0.390 nan 8.270 nan 0.000 0.402 427 V N 4.803 124.590 119.914 -0.212 0.000 2.531 427 V HA 0.393 4.514 4.120 0.002 0.000 0.301 427 V C -0.719 175.280 176.094 -0.159 0.000 1.034 427 V CA -0.766 61.414 62.300 -0.198 0.000 0.865 427 V CB 1.929 33.694 31.823 -0.096 0.000 0.995 427 V HN 0.595 nan 8.190 nan 0.000 0.424 428 V N 3.953 123.753 119.914 -0.190 0.000 2.407 428 V HA 0.715 4.836 4.120 0.002 0.000 0.291 428 V C 0.347 176.509 176.094 0.114 0.000 1.018 428 V CA -0.601 61.694 62.300 -0.009 0.000 0.842 428 V CB 1.718 33.554 31.823 0.021 0.000 0.996 428 V HN 0.963 nan 8.190 nan 0.000 0.426 429 A N 6.617 129.514 122.820 0.129 0.000 2.252 429 A HA 0.749 5.070 4.320 0.002 0.000 0.309 429 A C -0.070 177.618 177.584 0.175 0.000 1.285 429 A CA -0.428 51.685 52.037 0.126 0.000 0.900 429 A CB 0.205 19.260 19.000 0.093 0.000 1.157 429 A HN 0.849 nan 8.150 nan 0.000 0.536 430 M N 3.126 122.841 119.600 0.192 0.000 2.261 430 M HA 0.205 4.686 4.480 0.002 0.000 0.349 430 M C -0.911 175.456 176.300 0.111 0.000 1.305 430 M CA 0.026 55.471 55.300 0.243 0.000 1.240 430 M CB 0.095 32.818 32.600 0.204 0.000 1.394 430 M HN 0.630 nan 8.290 nan 0.000 0.438 431 C N 1.894 121.287 119.300 0.155 0.000 2.366 431 C HA 0.812 5.273 4.460 0.002 0.000 0.345 431 C C 1.161 176.197 174.990 0.076 0.000 1.209 431 C CA -0.879 58.175 59.018 0.060 0.000 2.050 431 C CB 1.131 28.886 27.740 0.025 0.000 2.359 431 C HN 0.954 nan 8.230 nan 0.000 0.527 432 G N 1.216 110.025 108.800 0.015 0.000 2.504 432 G HA2 0.338 4.299 3.960 0.002 0.000 0.288 432 G HA3 0.338 4.299 3.960 0.002 0.000 0.288 432 G C 0.640 175.536 174.900 -0.007 0.000 1.182 432 G CA -0.086 45.036 45.100 0.037 0.000 0.894 432 G HN 0.836 nan 8.290 nan 0.000 0.521 433 D N 0.082 120.490 120.400 0.014 0.000 2.183 433 D HA -0.074 4.567 4.640 0.002 0.000 0.203 433 D C 2.157 178.512 176.300 0.091 0.000 0.969 433 D CA 1.158 55.142 54.000 -0.026 0.000 0.842 433 D CB -0.801 40.121 40.800 0.202 0.000 0.957 433 D HN 0.473 nan 8.370 nan 0.000 0.484 434 G N 0.835 109.692 108.800 0.094 0.000 2.421 434 G HA2 -0.145 3.816 3.960 0.002 0.000 0.216 434 G HA3 -0.145 3.816 3.960 0.002 0.000 0.216 434 G C 1.753 176.672 174.900 0.032 0.000 1.171 434 G CA 1.052 46.199 45.100 0.078 0.000 0.775 434 G HN 0.468 nan 8.290 nan 0.000 0.543 435 G N 0.351 109.155 108.800 0.006 0.000 2.421 435 G HA2 -0.188 3.773 3.960 0.002 0.000 0.216 435 G HA3 -0.188 3.773 3.960 0.002 0.000 0.216 435 G C 1.646 176.524 174.900 -0.036 0.000 1.171 435 G CA 0.933 46.011 45.100 -0.036 0.000 0.775 435 G HN 0.336 nan 8.290 nan 0.000 0.543 436 F N 2.816 122.659 119.950 -0.178 0.000 2.102 436 F HA -0.149 4.379 4.527 0.001 0.000 0.298 436 F C 2.995 178.712 175.800 -0.138 0.000 1.105 436 F CA 2.065 59.932 58.000 -0.222 0.000 1.239 436 F CB -0.252 38.489 39.000 -0.432 0.000 0.991 436 F HN 0.256 nan 8.300 nan 0.000 0.474 437 S N -0.184 115.502 115.700 -0.023 0.000 2.461 437 S HA -0.202 4.269 4.470 0.002 0.000 0.228 437 S C 2.116 176.674 174.600 -0.070 0.000 1.005 437 S CA 0.835 59.029 58.200 -0.010 0.000 0.942 437 S CB -0.849 62.495 63.200 0.241 0.000 0.776 437 S HN 0.622 nan 8.310 nan 0.000 0.514 438 M N 0.629 120.186 119.600 -0.071 0.000 2.213 438 M HA 0.157 4.638 4.480 0.002 0.000 0.263 438 M C 0.551 176.773 176.300 -0.129 0.000 1.062 438 M CA 1.523 56.778 55.300 -0.076 0.000 1.105 438 M CB -0.049 32.511 32.600 -0.065 0.000 1.385 438 M HN 0.316 nan 8.290 nan 0.000 0.417 439 L N -0.213 120.897 121.223 -0.189 0.000 3.168 439 L HA 0.212 4.552 4.340 0.002 0.000 0.277 439 L C 1.192 177.919 176.870 -0.240 0.000 1.308 439 L CA -0.346 54.375 54.840 -0.198 0.000 0.976 439 L CB 0.212 42.153 42.059 -0.196 0.000 1.383 439 L HN 0.349 nan 8.230 nan 0.000 0.572 440 M N -0.067 119.360 119.600 -0.287 0.000 2.267 440 M HA -0.112 4.369 4.480 0.002 0.000 0.263 440 M C 2.013 178.219 176.300 -0.156 0.000 1.063 440 M CA 1.970 57.018 55.300 -0.419 0.000 1.090 440 M CB 0.007 32.422 32.600 -0.308 0.000 1.392 440 M HN 0.502 nan 8.290 nan 0.000 0.422 441 G N -0.281 108.489 108.800 -0.049 0.000 2.432 441 G HA2 -0.220 3.741 3.960 0.002 0.000 0.219 441 G HA3 -0.220 3.741 3.960 0.002 0.000 0.219 441 G C 1.099 176.038 174.900 0.065 0.000 1.135 441 G CA 1.004 46.127 45.100 0.039 0.000 0.767 441 G HN 0.478 nan 8.290 nan 0.000 0.550 442 D N -0.427 119.996 120.400 0.039 0.000 2.363 442 D HA -0.021 4.620 4.640 0.002 0.000 0.226 442 D C 1.669 178.036 176.300 0.111 0.000 1.020 442 D CA -0.125 53.915 54.000 0.067 0.000 0.892 442 D CB 0.001 40.834 40.800 0.055 0.000 0.900 442 D HN 0.256 nan 8.370 nan 0.000 0.531 443 F N 1.649 121.567 119.950 -0.054 0.000 2.161 443 F HA -0.164 4.364 4.527 0.002 0.000 0.300 443 F C 1.993 177.836 175.800 0.072 0.000 1.089 443 F CA 0.995 59.018 58.000 0.038 0.000 1.282 443 F CB -0.373 38.668 39.000 0.068 0.000 1.010 443 F HN -0.084 nan 8.300 nan 0.000 0.485 444 L N -0.937 120.293 121.223 0.011 0.000 2.265 444 L HA -0.213 4.128 4.340 0.002 0.000 0.215 444 L C 2.380 179.212 176.870 -0.063 0.000 1.117 444 L CA 1.141 55.942 54.840 -0.064 0.000 0.782 444 L CB -0.856 41.217 42.059 0.024 0.000 0.914 444 L HN 0.057 nan 8.230 nan 0.000 0.441 445 S N -0.668 115.025 115.700 -0.012 0.000 2.406 445 S HA -0.096 4.375 4.470 0.002 0.000 0.228 445 S C 2.060 176.653 174.600 -0.012 0.000 1.020 445 S CA 0.686 58.896 58.200 0.017 0.000 0.965 445 S CB 0.009 63.254 63.200 0.075 0.000 0.798 445 S HN 0.165 nan 8.310 nan 0.000 0.488 446 V N 1.454 121.330 119.914 -0.063 0.000 2.332 446 V HA -0.152 3.969 4.120 0.002 0.000 0.248 446 V C 2.244 178.272 176.094 -0.110 0.000 1.055 446 V CA 1.496 63.748 62.300 -0.080 0.000 1.038 446 V CB -0.673 31.069 31.823 -0.136 0.000 0.651 446 V HN 0.341 nan 8.190 nan 0.000 0.450 447 V N -0.585 119.225 119.914 -0.173 0.000 2.283 447 V HA -0.295 3.826 4.120 0.002 0.000 0.243 447 V C 2.374 178.433 176.094 -0.059 0.000 1.039 447 V CA 2.274 64.501 62.300 -0.121 0.000 1.016 447 V CB -0.669 31.071 31.823 -0.138 0.000 0.650 447 V HN 0.569 nan 8.190 nan 0.000 0.449 448 Q N -0.613 119.161 119.800 -0.044 0.000 2.135 448 Q HA -0.216 4.125 4.340 0.002 0.000 0.204 448 Q C 2.057 178.050 176.000 -0.011 0.000 0.981 448 Q CA 1.951 57.745 55.803 -0.015 0.000 0.856 448 Q CB -0.085 28.654 28.738 0.002 0.000 0.902 448 Q HN 0.581 nan 8.270 nan 0.000 0.425 449 M N -0.132 119.463 119.600 -0.009 0.000 2.502 449 M HA 0.064 4.545 4.480 0.002 0.000 0.243 449 M C -0.392 175.903 176.300 -0.008 0.000 1.130 449 M CA 0.357 55.652 55.300 -0.008 0.000 1.055 449 M CB 0.649 33.255 32.600 0.010 0.000 1.457 449 M HN -0.028 nan 8.290 nan 0.000 0.488 450 K N 1.315 121.707 120.400 -0.014 0.000 3.150 450 K HA -0.161 4.160 4.320 0.002 0.000 0.267 450 K C -1.087 175.512 176.600 -0.002 0.000 1.028 450 K CA 0.508 56.788 56.287 -0.012 0.000 0.753 450 K CB -2.513 29.980 32.500 -0.011 0.000 1.288 450 K HN 0.411 nan 8.250 nan 0.000 0.473 451 L N 1.750 122.976 121.223 0.006 0.000 2.265 451 L HA 0.249 4.590 4.340 0.002 0.000 0.289 451 L C -1.347 175.535 176.870 0.020 0.000 1.033 451 L CA -2.018 52.835 54.840 0.021 0.000 0.814 451 L CB 0.905 42.992 42.059 0.047 0.000 1.203 451 L HN -0.089 nan 8.230 nan 0.000 0.423 452 P HA 0.004 nan 4.420 nan 0.000 0.238 452 P C 0.072 177.393 177.300 0.035 0.000 1.714 452 P CA -0.064 63.050 63.100 0.024 0.000 0.908 452 P CB -0.372 31.337 31.700 0.015 0.000 1.893 453 V N -1.404 118.539 119.914 0.049 0.000 2.740 453 V HA 0.215 4.336 4.120 0.002 0.000 0.303 453 V C 0.336 176.490 176.094 0.099 0.000 1.054 453 V CA -0.261 62.076 62.300 0.063 0.000 1.106 453 V CB 0.272 32.145 31.823 0.084 0.000 0.957 453 V HN -0.012 nan 8.190 nan 0.000 0.486 454 K N 5.828 126.290 120.400 0.103 0.000 2.292 454 K HA 0.558 4.879 4.320 0.002 0.000 0.270 454 K C -0.658 176.041 176.600 0.165 0.000 1.062 454 K CA -0.203 56.188 56.287 0.173 0.000 0.916 454 K CB 1.262 33.938 32.500 0.294 0.000 1.166 454 K HN 0.761 nan 8.250 nan 0.000 0.458 455 I N 2.754 123.406 120.570 0.138 0.000 2.315 455 I HA 0.157 4.328 4.170 0.002 0.000 0.291 455 I C -0.214 175.914 176.117 0.019 0.000 1.006 455 I CA -0.949 60.401 61.300 0.082 0.000 1.265 455 I CB 1.359 39.390 38.000 0.052 0.000 1.387 455 I HN 0.062 nan 8.210 nan 0.000 0.475 456 V N 7.646 127.593 119.914 0.055 0.000 2.350 456 V HA 0.279 4.400 4.120 0.002 0.000 0.285 456 V C 0.014 176.113 176.094 0.009 0.000 1.014 456 V CA -0.708 61.598 62.300 0.010 0.000 0.831 456 V CB 1.657 33.530 31.823 0.084 0.000 1.000 456 V HN 0.363 nan 8.190 nan 0.000 0.433 457 V N 5.599 125.427 119.914 -0.144 0.000 2.406 457 V HA 0.353 4.474 4.120 0.002 0.000 0.272 457 V C -0.124 175.949 176.094 -0.035 0.000 1.043 457 V CA -0.320 61.896 62.300 -0.140 0.000 0.915 457 V CB 1.008 32.571 31.823 -0.434 0.000 0.988 457 V HN 0.674 nan 8.190 nan 0.000 0.466 458 F N 4.094 124.019 119.950 -0.042 0.000 2.566 458 F HA 0.240 4.769 4.527 0.002 0.000 0.349 458 F C 1.064 176.890 175.800 0.042 0.000 1.245 458 F CA -0.366 57.656 58.000 0.037 0.000 1.169 458 F CB -0.215 38.862 39.000 0.128 0.000 1.470 458 F HN 0.442 nan 8.300 nan 0.000 0.634 459 N N 3.183 121.952 118.700 0.114 0.000 2.663 459 N HA -0.026 4.715 4.740 0.002 0.000 0.250 459 N C 0.419 176.014 175.510 0.142 0.000 1.129 459 N CA -0.047 53.091 53.050 0.147 0.000 0.995 459 N CB -0.124 38.457 38.487 0.156 0.000 1.324 459 N HN 0.419 nan 8.380 nan 0.000 0.512 460 N N 0.747 119.549 118.700 0.170 0.000 2.235 460 N HA -0.003 4.738 4.740 0.002 0.000 0.209 460 N C 0.199 175.782 175.510 0.122 0.000 1.122 460 N CA -0.108 53.030 53.050 0.145 0.000 0.845 460 N CB 0.161 38.756 38.487 0.180 0.000 1.004 460 N HN 0.225 nan 8.380 nan 0.000 0.499 461 S N -1.867 113.916 115.700 0.139 0.000 3.561 461 S HA -0.189 4.282 4.470 0.002 0.000 0.318 461 S C -0.338 174.323 174.600 0.103 0.000 1.181 461 S CA 0.784 59.052 58.200 0.114 0.000 0.916 461 S CB -1.685 61.552 63.200 0.062 0.000 0.966 461 S HN 0.520 nan 8.310 nan 0.000 0.550 462 V N 0.525 120.510 119.914 0.118 0.000 3.242 462 V HA 0.492 4.613 4.120 0.002 0.000 0.298 462 V C -0.734 175.424 176.094 0.107 0.000 1.352 462 V CA -0.972 61.389 62.300 0.101 0.000 1.052 462 V CB 2.076 33.952 31.823 0.088 0.000 1.101 462 V HN 0.288 nan 8.190 nan 0.000 0.446 463 L N 4.228 125.504 121.223 0.089 0.000 2.423 463 L HA 0.337 4.678 4.340 0.002 0.000 0.249 463 L C 1.699 178.623 176.870 0.091 0.000 1.276 463 L CA 0.563 55.454 54.840 0.085 0.000 1.199 463 L CB 0.304 42.404 42.059 0.068 0.000 1.407 463 L HN 0.915 nan 8.230 nan 0.000 0.410 464 G N 0.188 109.056 108.800 0.113 0.000 2.471 464 G HA2 -0.230 3.731 3.960 0.002 0.000 0.219 464 G HA3 -0.230 3.731 3.960 0.002 0.000 0.219 464 G C 1.146 176.112 174.900 0.109 0.000 1.125 464 G CA 0.398 45.567 45.100 0.115 0.000 0.775 464 G HN 0.472 nan 8.290 nan 0.000 0.548 465 F N 0.276 120.216 119.950 -0.017 0.000 2.387 465 F HA 0.584 5.112 4.527 0.002 0.000 0.278 465 F C 1.369 177.149 175.800 -0.034 0.000 1.010 465 F CA 0.698 58.670 58.000 -0.046 0.000 1.236 465 F CB 0.135 39.082 39.000 -0.087 0.000 1.137 465 F HN 0.119 nan 8.300 nan 0.000 0.604 480 T N -2.808 111.765 114.554 0.032 0.000 2.990 480 T HA 0.282 4.633 4.350 0.002 0.000 0.249 480 T C 0.706 175.437 174.700 0.050 0.000 1.039 480 T CA 0.188 62.312 62.100 0.040 0.000 1.036 480 T CB 0.635 69.524 68.868 0.034 0.000 0.994 480 T HN 0.342 nan 8.240 nan 0.000 0.489 481 E N 1.298 121.526 120.200 0.046 0.000 2.344 481 E HA 0.395 4.746 4.350 0.002 0.000 0.270 481 E C -1.027 175.613 176.600 0.067 0.000 1.021 481 E CA -0.419 56.012 56.400 0.051 0.000 0.887 481 E CB 0.419 30.142 29.700 0.039 0.000 0.997 481 E HN 0.408 nan 8.360 nan 0.000 0.429 482 L N 4.105 125.375 121.223 0.079 0.000 2.329 482 L HA 0.245 4.586 4.340 0.002 0.000 0.279 482 L C 0.427 177.360 176.870 0.105 0.000 1.014 482 L CA -1.050 53.854 54.840 0.107 0.000 0.814 482 L CB 1.539 43.678 42.059 0.134 0.000 1.257 482 L HN 0.635 nan 8.230 nan 0.000 0.424 483 H N 3.563 122.651 119.070 0.029 0.000 3.167 483 H HA -0.081 4.476 4.556 0.002 0.000 0.306 483 H C -0.582 174.741 175.328 -0.008 0.000 0.965 483 H CA 0.049 56.101 56.048 0.007 0.000 1.408 483 H CB 0.572 30.331 29.762 -0.005 0.000 1.406 483 H HN 0.539 nan 8.280 nan 0.000 0.576 484 D N 3.819 124.030 120.400 -0.315 0.000 2.877 484 D HA -0.095 4.546 4.640 0.002 0.000 0.220 484 D C -0.304 175.937 176.300 -0.097 0.000 1.089 484 D CA 1.172 55.043 54.000 -0.214 0.000 0.811 484 D CB 0.348 40.974 40.800 -0.289 0.000 1.162 484 D HN 0.467 nan 8.370 nan 0.000 0.513 485 T N 3.027 117.506 114.554 -0.126 0.000 2.952 485 T HA 0.208 4.559 4.350 0.002 0.000 0.305 485 T C -0.169 174.288 174.700 -0.405 0.000 1.064 485 T CA -0.876 61.045 62.100 -0.299 0.000 1.008 485 T CB 1.382 69.927 68.868 -0.538 0.000 1.078 485 T HN 0.183 nan 8.240 nan 0.000 0.459 486 N N 2.495 120.986 118.700 -0.348 0.000 2.589 486 N HA 0.236 4.977 4.740 0.002 0.000 0.232 486 N C 0.134 175.479 175.510 -0.275 0.000 1.015 486 N CA -0.613 52.296 53.050 -0.234 0.000 0.931 486 N CB 0.124 38.546 38.487 -0.109 0.000 1.150 486 N HN 0.435 nan 8.380 nan 0.000 0.512 487 F N 1.784 121.700 119.950 -0.056 0.000 2.325 487 F HA 0.061 4.589 4.527 0.002 0.000 0.299 487 F C 2.287 178.015 175.800 -0.121 0.000 1.090 487 F CA 0.682 58.614 58.000 -0.113 0.000 1.392 487 F CB -0.258 38.587 39.000 -0.258 0.000 1.053 487 F HN 0.577 nan 8.300 nan 0.000 0.521 488 A N 0.146 123.001 122.820 0.059 0.000 1.902 488 A HA -0.180 4.141 4.320 0.002 0.000 0.217 488 A C 2.402 180.013 177.584 0.043 0.000 1.181 488 A CA 1.373 53.428 52.037 0.030 0.000 0.623 488 A CB -0.620 18.384 19.000 0.006 0.000 0.818 488 A HN 0.242 nan 8.150 nan 0.000 0.443 489 R N -0.657 119.855 120.500 0.021 0.000 2.081 489 R HA -0.062 4.279 4.340 0.002 0.000 0.235 489 R C 1.997 178.333 176.300 0.060 0.000 1.131 489 R CA 1.562 57.677 56.100 0.025 0.000 0.960 489 R CB -0.401 29.896 30.300 -0.004 0.000 0.856 489 R HN 0.614 nan 8.270 nan 0.000 0.436 490 I N 0.240 120.850 120.570 0.068 0.000 2.252 490 I HA -0.256 3.915 4.170 0.002 0.000 0.245 490 I C 2.553 178.805 176.117 0.225 0.000 1.102 490 I CA 1.179 62.556 61.300 0.129 0.000 1.385 490 I CB -0.350 37.739 38.000 0.148 0.000 1.064 490 I HN 0.188 nan 8.210 nan 0.000 0.414 491 A N 0.475 123.432 122.820 0.229 0.000 1.883 491 A HA -0.230 4.091 4.320 0.002 0.000 0.217 491 A C 2.242 179.995 177.584 0.281 0.000 1.186 491 A CA 1.654 53.935 52.037 0.407 0.000 0.624 491 A CB -0.540 18.646 19.000 0.311 0.000 0.822 491 A HN 0.361 nan 8.150 nan 0.000 0.444 492 E N -0.205 120.093 120.200 0.164 0.000 2.118 492 E HA -0.183 4.168 4.350 0.002 0.000 0.195 492 E C 2.267 178.931 176.600 0.107 0.000 0.992 492 E CA 1.268 57.735 56.400 0.111 0.000 0.804 492 E CB -0.493 29.249 29.700 0.070 0.000 0.741 492 E HN 0.607 nan 8.360 nan 0.000 0.458 493 A N 0.364 123.255 122.820 0.118 0.000 2.067 493 A HA -0.128 4.192 4.320 0.002 0.000 0.219 493 A C 2.314 179.966 177.584 0.112 0.000 1.158 493 A CA 0.896 52.993 52.037 0.100 0.000 0.661 493 A CB -0.409 18.647 19.000 0.093 0.000 0.801 493 A HN 0.304 nan 8.150 nan 0.000 0.452 494 C N -1.316 118.083 119.300 0.164 0.000 2.626 494 C HA 0.446 4.907 4.460 0.002 0.000 0.266 494 C C 1.960 176.988 174.990 0.063 0.000 1.317 494 C CA 0.226 59.326 59.018 0.137 0.000 1.716 494 C CB -1.056 26.822 27.740 0.230 0.000 1.819 494 C HN 1.027 nan 8.230 nan 0.000 0.578 495 G N 0.947 109.790 108.800 0.071 0.000 2.141 495 G HA2 -0.235 3.726 3.960 0.002 0.000 0.242 495 G HA3 -0.235 3.726 3.960 0.002 0.000 0.242 495 G C -0.130 174.788 174.900 0.030 0.000 0.982 495 G CA -0.089 45.033 45.100 0.038 0.000 0.662 495 G HN 0.533 nan 8.290 nan 0.000 0.527 496 I N 1.498 122.107 120.570 0.065 0.000 2.460 496 I HA 0.338 4.509 4.170 0.002 0.000 0.298 496 I C 0.930 177.116 176.117 0.116 0.000 0.989 496 I CA -0.806 60.541 61.300 0.078 0.000 1.173 496 I CB 1.615 39.676 38.000 0.101 0.000 1.338 496 I HN 0.017 nan 8.210 nan 0.000 0.456 497 T N 4.365 118.968 114.554 0.082 0.000 2.871 497 T HA 0.229 4.580 4.350 0.002 0.000 0.296 497 T C 0.305 175.055 174.700 0.083 0.000 0.998 497 T CA -0.214 61.926 62.100 0.067 0.000 1.162 497 T CB 0.195 69.087 68.868 0.041 0.000 0.947 497 T HN 0.817 nan 8.240 nan 0.000 0.536 498 G N 2.487 111.325 108.800 0.062 0.000 2.530 498 G HA2 0.652 4.613 3.960 0.002 0.000 0.316 498 G HA3 0.652 4.613 3.960 0.002 0.000 0.316 498 G C -0.780 174.124 174.900 0.006 0.000 1.298 498 G CA -0.762 44.365 45.100 0.046 0.000 0.948 498 G HN 0.749 nan 8.290 nan 0.000 0.486 499 I N 1.661 122.220 120.570 -0.019 0.000 2.410 499 I HA 0.367 4.538 4.170 0.002 0.000 0.286 499 I C -0.048 176.039 176.117 -0.050 0.000 1.009 499 I CA -0.995 60.280 61.300 -0.042 0.000 1.111 499 I CB 2.116 40.075 38.000 -0.068 0.000 1.262 499 I HN 0.329 nan 8.210 nan 0.000 0.443 500 R N 5.934 126.409 120.500 -0.042 0.000 2.221 500 R HA 0.564 4.905 4.340 0.002 0.000 0.327 500 R C -1.543 174.724 176.300 -0.056 0.000 1.033 500 R CA -0.266 55.809 56.100 -0.042 0.000 0.887 500 R CB 0.948 31.230 30.300 -0.031 0.000 1.057 500 R HN 0.450 nan 8.270 nan 0.000 0.455 501 V N 5.569 125.443 119.914 -0.067 0.000 2.409 501 V HA 0.332 4.453 4.120 0.002 0.000 0.291 501 V C 0.268 176.321 176.094 -0.069 0.000 1.020 501 V CA -0.411 61.843 62.300 -0.076 0.000 0.848 501 V CB 1.544 33.306 31.823 -0.102 0.000 0.990 501 V HN 0.958 nan 8.190 nan 0.000 0.430 502 E N 2.292 122.456 120.200 -0.060 0.000 2.474 502 E HA 0.223 4.574 4.350 0.002 0.000 0.215 502 E C -0.064 176.499 176.600 -0.062 0.000 0.867 502 E CA -0.068 56.298 56.400 -0.057 0.000 1.135 502 E CB 1.013 30.684 29.700 -0.049 0.000 1.147 502 E HN 0.556 nan 8.360 nan 0.000 0.534 503 K N 0.477 120.842 120.400 -0.058 0.000 2.221 503 K HA 0.473 4.794 4.320 0.002 0.000 0.258 503 K C 0.425 176.997 176.600 -0.046 0.000 0.944 503 K CA -0.198 56.053 56.287 -0.060 0.000 0.823 503 K CB 1.796 34.264 32.500 -0.054 0.000 1.113 503 K HN -0.077 nan 8.250 nan 0.000 0.431 504 A N 1.587 124.371 122.820 -0.060 0.000 1.978 504 A HA -0.191 4.130 4.320 0.002 0.000 0.220 504 A C 1.995 179.611 177.584 0.053 0.000 1.170 504 A CA 2.256 54.289 52.037 -0.007 0.000 0.636 504 A CB -0.653 18.247 19.000 -0.166 0.000 0.810 504 A HN 0.797 nan 8.150 nan 0.000 0.448 505 S N -0.251 115.443 115.700 -0.011 0.000 2.474 505 S HA -0.116 4.355 4.470 0.002 0.000 0.235 505 S C 1.342 175.946 174.600 0.007 0.000 0.997 505 S CA 1.226 59.428 58.200 0.004 0.000 0.949 505 S CB -0.345 62.840 63.200 -0.025 0.000 0.766 505 S HN 0.709 nan 8.310 nan 0.000 0.517 506 E N 0.651 120.845 120.200 -0.011 0.000 2.442 506 E HA 0.092 4.443 4.350 0.002 0.000 0.195 506 E C 1.709 178.277 176.600 -0.054 0.000 1.030 506 E CA 0.274 56.651 56.400 -0.038 0.000 0.869 506 E CB -0.063 29.607 29.700 -0.051 0.000 0.857 506 E HN 0.366 nan 8.360 nan 0.000 0.505 507 V N 1.951 121.855 119.914 -0.017 0.000 2.261 507 V HA -0.280 3.841 4.120 0.002 0.000 0.246 507 V C 1.676 177.699 176.094 -0.117 0.000 1.047 507 V CA 2.102 64.362 62.300 -0.066 0.000 1.015 507 V CB -0.356 31.445 31.823 -0.036 0.000 0.642 507 V HN 0.207 nan 8.190 nan 0.000 0.446 508 D N -0.029 120.343 120.400 -0.046 0.000 2.106 508 D HA -0.221 4.420 4.640 0.002 0.000 0.191 508 D C 2.158 178.239 176.300 -0.366 0.000 0.997 508 D CA 1.879 55.811 54.000 -0.113 0.000 0.834 508 D CB -0.326 40.529 40.800 0.091 0.000 0.956 508 D HN 0.743 nan 8.370 nan 0.000 0.448 509 E N 0.846 120.910 120.200 -0.227 0.000 2.150 509 E HA -0.065 4.286 4.350 0.002 0.000 0.193 509 E C 1.838 178.279 176.600 -0.265 0.000 0.985 509 E CA 1.486 57.741 56.400 -0.241 0.000 0.814 509 E CB -0.293 29.323 29.700 -0.140 0.000 0.752 509 E HN 0.159 nan 8.360 nan 0.000 0.466 510 A N 1.134 123.812 122.820 -0.237 0.000 1.902 510 A HA -0.065 4.256 4.320 0.002 0.000 0.217 510 A C 2.310 179.680 177.584 -0.357 0.000 1.181 510 A CA 1.440 53.334 52.037 -0.238 0.000 0.623 510 A CB -0.716 18.172 19.000 -0.188 0.000 0.818 510 A HN 0.343 nan 8.150 nan 0.000 0.443 511 L N -1.001 119.942 121.223 -0.466 0.000 2.056 511 L HA -0.228 4.113 4.340 0.002 0.000 0.207 511 L C 2.899 179.210 176.870 -0.932 0.000 1.078 511 L CA 1.472 55.850 54.840 -0.771 0.000 0.749 511 L CB -0.644 41.053 42.059 -0.604 0.000 0.901 511 L HN 0.478 nan 8.230 nan 0.000 0.433 512 Q N -0.308 119.070 119.800 -0.704 0.000 2.084 512 Q HA -0.251 4.090 4.340 0.002 0.000 0.202 512 Q C 2.304 178.136 176.000 -0.279 0.000 0.978 512 Q CA 1.576 57.086 55.803 -0.489 0.000 0.844 512 Q CB -0.151 28.285 28.738 -0.503 0.000 0.898 512 Q HN 0.360 nan 8.270 nan 0.000 0.426 513 R N 0.544 120.884 120.500 -0.265 0.000 2.073 513 R HA -0.157 4.184 4.340 0.002 0.000 0.234 513 R C 2.203 178.429 176.300 -0.124 0.000 1.134 513 R CA 1.396 57.403 56.100 -0.156 0.000 0.952 513 R CB -0.339 29.880 30.300 -0.135 0.000 0.850 513 R HN 0.233 nan 8.270 nan 0.000 0.433 514 A N 0.409 123.106 122.820 -0.206 0.000 1.908 514 A HA -0.161 4.160 4.320 0.002 0.000 0.218 514 A C 1.924 179.557 177.584 0.081 0.000 1.181 514 A CA 1.417 53.386 52.037 -0.113 0.000 0.627 514 A CB -0.710 18.161 19.000 -0.214 0.000 0.818 514 A HN 0.404 nan 8.150 nan 0.000 0.445 515 F N 0.721 120.649 119.950 -0.037 0.000 2.259 515 F HA -0.031 4.497 4.527 0.001 0.000 0.298 515 F C 2.670 178.455 175.800 -0.025 0.000 1.088 515 F CA 0.840 58.827 58.000 -0.023 0.000 1.358 515 F CB -1.066 37.927 39.000 -0.011 0.000 1.040 515 F HN 0.157 nan 8.300 nan 0.000 0.505 516 S N -0.131 115.651 115.700 0.136 0.000 2.414 516 S HA 0.055 4.526 4.470 0.002 0.000 0.227 516 S C 1.029 175.656 174.600 0.046 0.000 1.022 516 S CA 0.044 58.284 58.200 0.067 0.000 0.958 516 S CB -0.294 62.920 63.200 0.023 0.000 0.797 516 S HN 0.089 nan 8.310 nan 0.000 0.493 517 I N 3.047 123.642 120.570 0.041 0.000 2.752 517 I HA -0.067 4.104 4.170 0.002 0.000 0.289 517 I C 0.390 176.528 176.117 0.035 0.000 1.197 517 I CA 0.073 61.391 61.300 0.029 0.000 1.432 517 I CB 0.281 38.295 38.000 0.024 0.000 1.359 517 I HN 0.010 nan 8.210 nan 0.000 0.571 518 D N 6.055 126.468 120.400 0.022 0.000 2.688 518 D HA 0.386 5.027 4.640 0.002 0.000 0.228 518 D C 0.106 176.416 176.300 0.017 0.000 1.116 518 D CA 0.434 54.445 54.000 0.018 0.000 1.023 518 D CB -0.261 40.545 40.800 0.011 0.000 1.100 518 D HN 0.716 nan 8.370 nan 0.000 0.487 519 G N 1.386 110.201 108.800 0.025 0.000 2.315 519 G HA2 0.212 4.173 3.960 0.002 0.000 0.294 519 G HA3 0.212 4.173 3.960 0.002 0.000 0.294 519 G C -3.155 171.767 174.900 0.038 0.000 1.300 519 G CA -0.997 44.116 45.100 0.023 0.000 0.843 519 G HN 0.027 nan 8.290 nan 0.000 0.527 520 P HA 0.564 nan 4.420 nan 0.000 0.274 520 P C -0.667 176.683 177.300 0.085 0.000 1.231 520 P CA -0.309 62.827 63.100 0.060 0.000 0.790 520 P CB 1.817 33.536 31.700 0.032 0.000 0.951 521 V N 2.836 122.821 119.914 0.119 0.000 2.932 521 V HA 0.359 4.480 4.120 0.002 0.000 0.307 521 V C -0.269 175.903 176.094 0.130 0.000 1.147 521 V CA -0.752 61.615 62.300 0.111 0.000 0.951 521 V CB 2.284 34.151 31.823 0.072 0.000 1.031 521 V HN 0.450 nan 8.190 nan 0.000 0.426 522 L N 4.445 125.736 121.223 0.114 0.000 2.305 522 L HA 0.743 5.084 4.340 0.002 0.000 0.284 522 L C -0.995 175.851 176.870 -0.041 0.000 1.013 522 L CA -0.441 54.412 54.840 0.021 0.000 0.819 522 L CB 1.577 43.618 42.059 -0.031 0.000 1.227 522 L HN 0.525 nan 8.230 nan 0.000 0.417 523 V N 3.722 123.589 119.914 -0.079 0.000 2.328 523 V HA 0.266 4.387 4.120 0.002 0.000 0.278 523 V C -0.509 175.504 176.094 -0.135 0.000 1.021 523 V CA -0.530 61.708 62.300 -0.105 0.000 0.838 523 V CB 1.282 33.029 31.823 -0.127 0.000 0.999 523 V HN 0.651 nan 8.190 nan 0.000 0.447 524 D N 4.811 125.148 120.400 -0.105 0.000 2.443 524 D HA 0.343 4.984 4.640 0.002 0.000 0.221 524 D C -0.538 175.714 176.300 -0.080 0.000 1.097 524 D CA -0.099 53.856 54.000 -0.076 0.000 0.865 524 D CB 1.357 42.163 40.800 0.010 0.000 1.034 524 D HN 0.279 nan 8.370 nan 0.000 0.511 525 V N 4.537 124.374 119.914 -0.129 0.000 2.347 525 V HA 0.222 4.343 4.120 0.002 0.000 0.280 525 V C 0.487 176.521 176.094 -0.100 0.000 1.021 525 V CA -1.029 61.180 62.300 -0.152 0.000 0.847 525 V CB 1.522 33.181 31.823 -0.273 0.000 0.990 525 V HN 0.295 nan 8.190 nan 0.000 0.444 526 V N 6.827 126.705 119.914 -0.060 0.000 2.421 526 V HA 0.176 4.297 4.120 0.002 0.000 0.271 526 V C 0.335 176.405 176.094 -0.040 0.000 1.031 526 V CA 0.132 62.417 62.300 -0.026 0.000 1.032 526 V CB 0.989 32.798 31.823 -0.024 0.000 1.009 526 V HN 0.758 nan 8.190 nan 0.000 0.477 527 V N 3.093 123.006 119.914 -0.002 0.000 2.815 527 V HA 0.975 5.096 4.120 0.002 0.000 0.314 527 V C 0.370 176.493 176.094 0.049 0.000 1.064 527 V CA -0.921 61.384 62.300 0.007 0.000 0.952 527 V CB 1.595 33.444 31.823 0.043 0.000 1.020 527 V HN 0.907 nan 8.190 nan 0.000 0.439 528 A N 2.836 125.678 122.820 0.037 0.000 2.466 528 A HA 0.411 4.732 4.320 0.002 0.000 0.238 528 A C 0.426 178.090 177.584 0.132 0.000 1.074 528 A CA -0.256 51.824 52.037 0.070 0.000 0.774 528 A CB -0.120 18.929 19.000 0.081 0.000 1.015 528 A HN 0.943 nan 8.150 nan 0.000 0.498 529 K N 1.407 121.882 120.400 0.124 0.000 2.276 529 K HA 0.340 4.661 4.320 0.002 0.000 0.283 529 K C -0.055 176.641 176.600 0.160 0.000 1.044 529 K CA -0.175 56.202 56.287 0.150 0.000 0.944 529 K CB 0.710 33.275 32.500 0.108 0.000 1.012 529 K HN 0.714 nan 8.250 nan 0.000 0.472 530 E N 1.876 122.207 120.200 0.219 0.000 2.604 530 E HA 0.426 4.777 4.350 0.002 0.000 0.201 530 E C -0.605 176.114 176.600 0.199 0.000 0.728 530 E CA -0.643 55.889 56.400 0.218 0.000 1.030 530 E CB 1.119 31.002 29.700 0.305 0.000 1.759 530 E HN 0.492 nan 8.360 nan 0.000 0.377 531 E N -0.434 119.904 120.200 0.230 0.000 2.437 531 E HA 0.504 4.855 4.350 0.002 0.000 0.280 531 E C -1.460 175.233 176.600 0.155 0.000 1.044 531 E CA -0.602 55.880 56.400 0.137 0.000 0.826 531 E CB 2.501 32.244 29.700 0.072 0.000 1.358 531 E HN 0.286 nan 8.360 nan 0.000 0.459 532 L N -1.521 119.741 121.223 0.064 0.000 2.929 532 L HA 0.700 5.041 4.340 0.002 0.000 0.246 532 L C -0.847 176.014 176.870 -0.014 0.000 0.960 532 L CA -0.668 54.198 54.840 0.042 0.000 1.056 532 L CB 0.549 42.630 42.059 0.037 0.000 1.437 532 L HN 0.555 nan 8.230 nan 0.000 0.514 533 A N 0.000 122.808 122.820 -0.020 0.000 2.254 533 A HA 0.000 4.321 4.320 0.002 0.000 0.244 533 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 533 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 533 A HN 0.000 nan 8.150 nan 0.000 0.486