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 1gsn_1_A DATA FIRST_RESID 18 DATA SEQUENCE VASYDYLVIG GGSGGLASAR RAAELGARAA VVESHKLGGT CVNVGXVPKK DATA SEQUENCE VMWNTAVHSE FMHDHADYGF PSCEGKFNWR VIKEKRDAYV SRLNAIYQNN DATA SEQUENCE LTKSHIEIIR GHAAFTSDPK PTIEVSGKKY TAPHILIATG GMPSTPHESQ DATA SEQUENCE IPGASLGITS DGFFQLEELP GRSVIVGAGY IAVEMAGILS ALGSKTSLMI DATA SEQUENCE RHDKVLRSFD SMISTNXTEE LENAGVEVLK FSQVKEVKKT LSGLEVSMVT DATA SEQUENCE AVPGRLPVMT MIPDVDXLLW AIGRVPNTKD LSLNKLGIQT DDKGHIIVDE DATA SEQUENCE FQNTNVKGIY AVGDVCGKAL LTPVAIAAGR KLAHRLFEYK EDSKLDYNNI DATA SEQUENCE PTVVFSHPPI GTVGLTEDEA IHKYGIENVK TYSTSFTPMY HAVTKRKTKC DATA SEQUENCE VMKMVXANKE EKVVGIHMQG LGCDEMLQGF AVAVKMGATK ADFDNTVAIH DATA SEQUENCE PTSSEELVTL R 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 18 V HA 0.000 nan 4.120 nan 0.000 0.244 18 V C 0.000 176.063 176.094 -0.051 0.000 1.182 18 V CA 0.000 62.254 62.300 -0.077 0.000 1.235 18 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 19 A N 2.846 125.631 122.820 -0.058 0.000 2.409 19 A HA 0.769 5.089 4.320 0.000 0.000 0.262 19 A C 0.362 177.976 177.584 0.050 0.000 1.113 19 A CA 0.120 52.152 52.037 -0.009 0.000 0.790 19 A CB 0.894 19.957 19.000 0.104 0.000 1.046 19 A HN 0.854 nan 8.150 nan 0.000 0.496 20 S N 0.726 116.375 115.700 -0.085 0.000 2.565 20 S HA 0.757 5.227 4.470 0.000 0.000 0.290 20 S C -1.150 173.320 174.600 -0.216 0.000 1.150 20 S CA -0.180 58.008 58.200 -0.019 0.000 1.058 20 S CB 0.346 63.544 63.200 -0.003 0.000 1.032 20 S HN 0.531 nan 8.310 nan 0.000 0.510 21 Y N 0.199 120.574 120.300 0.125 0.000 2.669 21 Y HA 0.362 4.912 4.550 0.000 0.000 0.335 21 Y C 0.885 176.888 175.900 0.172 0.000 1.116 21 Y CA -0.861 57.316 58.100 0.128 0.000 1.081 21 Y CB 1.097 39.630 38.460 0.121 0.000 1.297 21 Y HN 0.525 nan 8.280 nan 0.000 0.484 22 D N -0.388 120.233 120.400 0.370 0.000 2.271 22 D HA -0.044 4.596 4.640 0.000 0.000 0.206 22 D C -0.834 175.829 176.300 0.605 0.000 0.967 22 D CA 1.519 55.758 54.000 0.398 0.000 0.867 22 D CB 0.568 41.523 40.800 0.259 0.000 0.960 22 D HN 0.252 nan 8.370 nan 0.000 0.509 23 Y N 0.592 121.072 120.300 0.300 0.000 2.362 23 Y HA 0.398 4.948 4.550 0.000 0.000 0.326 23 Y C -1.559 174.415 175.900 0.123 0.000 1.083 23 Y CA -0.895 57.373 58.100 0.281 0.000 1.073 23 Y CB 0.966 39.540 38.460 0.190 0.000 1.211 23 Y HN -0.273 nan 8.280 nan 0.000 0.433 24 L N 6.676 127.899 121.223 -0.001 0.000 2.305 24 L HA 0.663 5.003 4.340 0.000 0.000 0.284 24 L C -1.125 175.535 176.870 -0.352 0.000 1.013 24 L CA -1.023 53.701 54.840 -0.194 0.000 0.819 24 L CB 1.454 43.474 42.059 -0.065 0.000 1.227 24 L HN 0.414 nan 8.230 nan 0.000 0.417 25 V N 5.823 125.498 119.914 -0.399 0.000 2.384 25 V HA 0.387 4.507 4.120 0.000 0.000 0.287 25 V C 0.170 176.116 176.094 -0.247 0.000 1.020 25 V CA -0.404 61.681 62.300 -0.358 0.000 0.850 25 V CB 1.855 33.460 31.823 -0.362 0.000 0.987 25 V HN 0.510 nan 8.190 nan 0.000 0.436 26 I N 4.872 125.330 120.570 -0.185 0.000 2.291 26 I HA 0.691 4.862 4.170 0.000 0.000 0.290 26 I C 0.717 176.764 176.117 -0.117 0.000 1.050 26 I CA 0.040 61.234 61.300 -0.176 0.000 1.245 26 I CB 1.029 38.916 38.000 -0.188 0.000 1.405 26 I HN 0.857 nan 8.210 nan 0.000 0.478 27 G N 3.590 112.320 108.800 -0.117 0.000 3.326 27 G HA2 0.035 3.995 3.960 0.000 0.000 0.681 27 G HA3 0.035 3.995 3.960 0.000 0.000 0.681 27 G C -0.068 174.785 174.900 -0.078 0.000 1.255 27 G CA -0.561 44.496 45.100 -0.072 0.000 0.976 27 G HN 0.909 nan 8.290 nan 0.000 0.563 28 G N 0.626 109.384 108.800 -0.070 0.000 3.949 28 G HA2 0.662 4.622 3.960 0.000 0.000 0.295 28 G HA3 0.662 4.622 3.960 0.000 0.000 0.295 28 G C 0.828 175.672 174.900 -0.092 0.000 1.286 28 G CA 0.905 45.957 45.100 -0.081 0.000 1.171 28 G HN 1.225 nan 8.290 nan 0.000 0.586 29 G N -0.162 108.590 108.800 -0.080 0.000 2.736 29 G HA2 0.387 4.347 3.960 0.000 0.000 0.229 29 G HA3 0.387 4.347 3.960 0.000 0.000 0.229 29 G C 1.199 176.032 174.900 -0.112 0.000 1.380 29 G CA 0.322 45.362 45.100 -0.099 0.000 1.040 29 G HN 0.138 nan 8.290 nan 0.000 0.568 30 S N -0.286 115.353 115.700 -0.101 0.000 2.359 30 S HA -0.160 4.310 4.470 0.000 0.000 0.223 30 S C 2.453 177.029 174.600 -0.039 0.000 1.039 30 S CA 1.949 60.099 58.200 -0.083 0.000 1.042 30 S CB -0.738 62.432 63.200 -0.051 0.000 0.915 30 S HN 0.785 nan 8.310 nan 0.000 0.439 31 G N 0.809 109.601 108.800 -0.013 0.000 2.394 31 G HA2 0.030 3.990 3.960 0.000 0.000 0.214 31 G HA3 0.030 3.990 3.960 0.000 0.000 0.214 31 G C 1.456 176.362 174.900 0.010 0.000 1.176 31 G CA 0.860 45.968 45.100 0.014 0.000 0.786 31 G HN 0.569 nan 8.290 nan 0.000 0.533 32 G N 0.913 109.704 108.800 -0.014 0.000 2.421 32 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 32 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 32 G C 1.816 176.693 174.900 -0.037 0.000 1.171 32 G CA 0.785 45.863 45.100 -0.037 0.000 0.775 32 G HN 0.403 nan 8.290 nan 0.000 0.543 33 L N 0.621 121.816 121.223 -0.047 0.000 2.017 33 L HA -0.051 4.289 4.340 0.000 0.000 0.208 33 L C 3.448 180.320 176.870 0.003 0.000 1.073 33 L CA 1.103 55.922 54.840 -0.035 0.000 0.745 33 L CB -0.598 41.420 42.059 -0.067 0.000 0.894 33 L HN 0.306 nan 8.230 nan 0.000 0.432 34 A N -0.841 121.984 122.820 0.008 0.000 1.908 34 A HA -0.246 4.074 4.320 0.000 0.000 0.218 34 A C 2.556 180.169 177.584 0.048 0.000 1.181 34 A CA 2.265 54.320 52.037 0.029 0.000 0.627 34 A CB -0.697 18.319 19.000 0.027 0.000 0.818 34 A HN 0.361 nan 8.150 nan 0.000 0.445 35 S N -0.833 114.911 115.700 0.072 0.000 2.355 35 S HA 0.024 4.494 4.470 0.000 0.000 0.222 35 S C 2.242 176.968 174.600 0.211 0.000 1.031 35 S CA 1.371 59.659 58.200 0.148 0.000 0.993 35 S CB -0.459 62.868 63.200 0.212 0.000 0.859 35 S HN 0.798 nan 8.310 nan 0.000 0.453 36 A N 1.674 124.584 122.820 0.150 0.000 1.908 36 A HA -0.110 4.210 4.320 0.000 0.000 0.218 36 A C 2.196 179.813 177.584 0.055 0.000 1.181 36 A CA 1.477 53.590 52.037 0.127 0.000 0.627 36 A CB -0.555 18.445 19.000 0.000 0.000 0.818 36 A HN 0.572 nan 8.150 nan 0.000 0.445 37 R N -1.389 119.126 120.500 0.024 0.000 2.066 37 R HA -0.101 4.239 4.340 0.000 0.000 0.232 37 R C 2.455 178.737 176.300 -0.030 0.000 1.131 37 R CA 1.524 57.621 56.100 -0.006 0.000 0.955 37 R CB -0.261 30.042 30.300 0.006 0.000 0.851 37 R HN 0.406 nan 8.270 nan 0.000 0.432 38 R N 1.084 121.567 120.500 -0.028 0.000 2.115 38 R HA -0.008 4.332 4.340 0.000 0.000 0.230 38 R C 1.916 178.119 176.300 -0.162 0.000 1.111 38 R CA 1.625 57.672 56.100 -0.089 0.000 0.976 38 R CB -0.543 29.701 30.300 -0.093 0.000 0.870 38 R HN 0.239 nan 8.270 nan 0.000 0.445 39 A N 0.185 122.917 122.820 -0.145 0.000 1.898 39 A HA -0.007 4.313 4.320 0.000 0.000 0.216 39 A C 2.357 179.732 177.584 -0.348 0.000 1.181 39 A CA 1.656 53.496 52.037 -0.329 0.000 0.620 39 A CB -1.041 17.724 19.000 -0.391 0.000 0.819 39 A HN 0.442 nan 8.150 nan 0.000 0.442 40 A N 0.012 122.723 122.820 -0.182 0.000 1.902 40 A HA -0.193 4.127 4.320 0.000 0.000 0.217 40 A C 1.868 179.395 177.584 -0.096 0.000 1.181 40 A CA 1.645 53.610 52.037 -0.120 0.000 0.623 40 A CB -0.594 18.376 19.000 -0.050 0.000 0.818 40 A HN 0.647 nan 8.150 nan 0.000 0.443 41 E N -0.261 119.885 120.200 -0.091 0.000 2.209 41 E HA -0.129 4.221 4.350 0.000 0.000 0.196 41 E C 1.402 177.960 176.600 -0.071 0.000 0.993 41 E CA 0.952 57.315 56.400 -0.061 0.000 0.819 41 E CB -0.261 29.407 29.700 -0.054 0.000 0.745 41 E HN 0.638 nan 8.360 nan 0.000 0.477 42 L N -0.646 120.500 121.223 -0.128 0.000 2.591 42 L HA 0.147 4.487 4.340 0.000 0.000 0.228 42 L C 1.426 178.236 176.870 -0.099 0.000 1.133 42 L CA 0.398 55.173 54.840 -0.108 0.000 0.880 42 L CB 0.230 42.206 42.059 -0.138 0.000 1.033 42 L HN 0.313 nan 8.230 nan 0.000 0.450 43 G N -0.349 108.379 108.800 -0.120 0.000 2.201 43 G HA2 -0.223 3.737 3.960 0.000 0.000 0.212 43 G HA3 -0.223 3.737 3.960 0.000 0.000 0.212 43 G C 0.416 175.227 174.900 -0.148 0.000 0.994 43 G CA -0.157 44.890 45.100 -0.088 0.000 0.644 43 G HN 0.427 nan 8.290 nan 0.000 0.508 44 A N 0.105 122.716 122.820 -0.347 0.000 2.462 44 A HA 0.682 5.002 4.320 0.000 0.000 0.243 44 A C 0.674 178.148 177.584 -0.182 0.000 1.076 44 A CA 0.578 52.345 52.037 -0.451 0.000 0.773 44 A CB 0.355 18.596 19.000 -1.265 0.000 1.010 44 A HN 0.974 nan 8.150 nan 0.000 0.493 45 R N 1.921 122.398 120.500 -0.039 0.000 2.220 45 R HA 0.541 4.881 4.340 0.000 0.000 0.340 45 R C -0.233 176.184 176.300 0.194 0.000 1.076 45 R CA 0.668 56.824 56.100 0.093 0.000 0.920 45 R CB -0.315 30.055 30.300 0.116 0.000 1.062 45 R HN 0.847 nan 8.270 nan 0.000 0.469 46 A N 2.713 125.612 122.820 0.131 0.000 2.330 46 A HA 0.906 5.226 4.320 0.000 0.000 0.329 46 A C -1.092 176.446 177.584 -0.077 0.000 1.135 46 A CA -0.319 51.766 52.037 0.081 0.000 0.817 46 A CB 1.657 20.704 19.000 0.077 0.000 1.269 46 A HN 0.846 nan 8.150 nan 0.000 0.469 47 A N 0.359 122.991 122.820 -0.313 0.000 2.486 47 A HA 0.667 4.987 4.320 0.000 0.000 0.300 47 A C -1.318 176.040 177.584 -0.377 0.000 1.048 47 A CA -0.403 51.346 52.037 -0.480 0.000 0.696 47 A CB 1.478 19.829 19.000 -1.081 0.000 1.278 47 A HN 1.205 nan 8.150 nan 0.000 0.405 48 V N 2.369 122.107 119.914 -0.293 0.000 2.448 48 V HA 0.461 4.581 4.120 0.000 0.000 0.295 48 V C -0.303 175.636 176.094 -0.258 0.000 1.025 48 V CA -0.521 61.631 62.300 -0.246 0.000 0.859 48 V CB 1.661 33.386 31.823 -0.163 0.000 0.988 48 V HN 0.696 nan 8.190 nan 0.000 0.431 49 V N 4.051 123.806 119.914 -0.267 0.000 2.439 49 V HA 0.634 4.754 4.120 0.000 0.000 0.282 49 V C -0.265 175.719 176.094 -0.184 0.000 1.039 49 V CA -0.427 61.718 62.300 -0.258 0.000 0.913 49 V CB 1.567 33.211 31.823 -0.298 0.000 0.983 49 V HN 0.957 nan 8.190 nan 0.000 0.460 50 E N 2.714 122.821 120.200 -0.154 0.000 2.278 50 E HA 0.388 4.738 4.350 0.000 0.000 0.272 50 E C 0.366 176.888 176.600 -0.130 0.000 0.890 50 E CA -0.118 56.215 56.400 -0.112 0.000 0.770 50 E CB 2.062 31.713 29.700 -0.082 0.000 1.212 50 E HN 0.561 nan 8.360 nan 0.000 0.415 51 S N 3.575 119.181 115.700 -0.156 0.000 2.528 51 S HA 0.146 4.616 4.470 0.000 0.000 0.219 51 S C 0.748 174.965 174.600 -0.639 0.000 0.985 51 S CA 0.330 58.330 58.200 -0.333 0.000 0.914 51 S CB -0.150 62.867 63.200 -0.304 0.000 0.776 51 S HN 0.591 nan 8.310 nan 0.000 0.526 52 H N 1.163 120.229 119.070 -0.006 0.000 5.185 52 H HA 0.518 5.074 4.556 0.000 0.000 0.179 52 H C -0.604 174.715 175.328 -0.015 0.000 1.316 52 H CA -0.572 55.474 56.048 -0.004 0.000 0.320 52 H CB -0.081 29.682 29.762 0.002 0.000 1.613 52 H HN 0.124 nan 8.280 nan 0.000 0.308 53 K N 1.434 121.920 120.400 0.143 0.000 2.182 53 K HA 0.404 4.724 4.320 0.000 0.000 0.262 53 K C -0.362 176.245 176.600 0.011 0.000 0.957 53 K CA -0.435 55.883 56.287 0.051 0.000 0.842 53 K CB 1.911 34.433 32.500 0.037 0.000 1.099 53 K HN 0.129 nan 8.250 nan 0.000 0.438 54 L N 1.182 122.400 121.223 -0.009 0.000 2.483 54 L HA 0.058 4.398 4.340 0.000 0.000 0.275 54 L C 1.421 178.230 176.870 -0.101 0.000 1.220 54 L CA 0.926 55.740 54.840 -0.043 0.000 0.833 54 L CB 0.241 42.295 42.059 -0.009 0.000 1.102 54 L HN 1.095 nan 8.230 nan 0.000 0.490 55 G N 0.820 109.487 108.800 -0.221 0.000 2.232 55 G HA2 -0.118 3.842 3.960 0.000 0.000 0.226 55 G HA3 -0.118 3.842 3.960 0.000 0.000 0.226 55 G C 0.729 175.492 174.900 -0.227 0.000 0.996 55 G CA -0.018 44.857 45.100 -0.376 0.000 0.626 55 G HN 1.402 nan 8.290 nan 0.000 0.509 56 G N -0.518 108.205 108.800 -0.128 0.000 2.614 56 G HA2 -0.216 3.745 3.960 0.000 0.000 0.303 56 G HA3 -0.216 3.745 3.960 0.000 0.000 0.303 56 G C 1.173 176.033 174.900 -0.068 0.000 1.270 56 G CA 1.965 47.020 45.100 -0.074 0.000 0.988 56 G HN 1.359 nan 8.290 nan 0.000 0.551 57 T N -0.310 114.218 114.554 -0.044 0.000 2.777 57 T HA -0.140 4.210 4.350 0.000 0.000 0.266 57 T C 2.410 177.080 174.700 -0.050 0.000 1.040 57 T CA 2.208 64.292 62.100 -0.026 0.000 1.141 57 T CB -0.682 68.195 68.868 0.015 0.000 0.868 57 T HN 0.904 nan 8.240 nan 0.000 0.444 58 C N 1.227 120.491 119.300 -0.061 0.000 2.401 58 C HA -0.089 4.371 4.460 0.000 0.000 0.276 58 C C 2.711 177.635 174.990 -0.110 0.000 1.233 58 C CA 0.883 59.858 59.018 -0.071 0.000 1.753 58 C CB -1.184 26.506 27.740 -0.082 0.000 2.029 58 C HN 0.376 nan 8.230 nan 0.000 0.478 59 V N 1.350 121.178 119.914 -0.144 0.000 2.379 59 V HA -0.072 4.048 4.120 0.000 0.000 0.243 59 V C 2.312 178.305 176.094 -0.168 0.000 1.035 59 V CA 2.110 64.318 62.300 -0.154 0.000 1.035 59 V CB -0.661 31.071 31.823 -0.151 0.000 0.673 59 V HN 0.550 nan 8.190 nan 0.000 0.457 60 N N 0.859 119.474 118.700 -0.142 0.000 2.251 60 N HA -0.043 4.697 4.740 0.000 0.000 0.181 60 N C 1.075 176.466 175.510 -0.197 0.000 1.019 60 N CA 1.904 54.873 53.050 -0.136 0.000 0.862 60 N CB 0.463 38.905 38.487 -0.074 0.000 0.992 60 N HN 0.541 nan 8.380 nan 0.000 0.429 61 V N -3.235 116.571 119.914 -0.179 0.000 2.947 61 V HA 0.693 4.813 4.120 0.000 0.000 0.381 61 V C 0.106 176.147 176.094 -0.089 0.000 1.376 61 V CA -0.561 61.631 62.300 -0.181 0.000 1.292 61 V CB 0.597 32.492 31.823 0.120 0.000 1.295 61 V HN 0.119 nan 8.190 nan 0.000 0.617 65 P HA -0.213 nan 4.420 nan 0.000 0.216 65 P C 1.389 178.716 177.300 0.044 0.000 1.150 65 P CA 1.821 64.796 63.100 -0.209 0.000 0.837 65 P CB 0.011 31.293 31.700 -0.695 0.000 0.786 66 K N 0.971 121.421 120.400 0.083 0.000 2.026 66 K HA -0.175 4.145 4.320 0.000 0.000 0.208 66 K C 2.127 178.825 176.600 0.164 0.000 1.048 66 K CA 1.643 58.122 56.287 0.320 0.000 0.929 66 K CB -0.452 32.211 32.500 0.272 0.000 0.713 66 K HN -0.119 nan 8.250 nan 0.000 0.439 67 K N 0.721 121.122 120.400 0.002 0.000 2.097 67 K HA -0.048 4.272 4.320 0.000 0.000 0.206 67 K C 1.967 178.625 176.600 0.097 0.000 1.049 67 K CA 1.108 57.347 56.287 -0.081 0.000 0.933 67 K CB -0.268 32.108 32.500 -0.206 0.000 0.717 67 K HN -0.007 nan 8.250 nan 0.000 0.442 68 V N 0.643 120.622 119.914 0.108 0.000 2.358 68 V HA -0.246 3.874 4.120 0.000 0.000 0.246 68 V C 2.273 178.429 176.094 0.103 0.000 1.047 68 V CA 1.613 63.974 62.300 0.102 0.000 1.035 68 V CB -0.447 31.437 31.823 0.101 0.000 0.658 68 V HN 0.331 nan 8.190 nan 0.000 0.452 69 M N -1.589 118.104 119.600 0.155 0.000 2.229 69 M HA -0.162 4.318 4.480 0.000 0.000 0.264 69 M C 1.957 178.356 176.300 0.166 0.000 1.063 69 M CA 1.429 56.814 55.300 0.142 0.000 1.114 69 M CB -1.301 31.469 32.600 0.283 0.000 1.387 69 M HN 0.621 nan 8.290 nan 0.000 0.420 70 W N 2.343 123.666 121.300 0.038 0.000 2.381 70 W HA -0.145 4.515 4.660 0.000 0.000 0.301 70 W C 1.969 178.500 176.519 0.021 0.000 1.205 70 W CA 1.422 58.792 57.345 0.042 0.000 1.285 70 W CB -0.391 29.041 29.460 -0.047 0.000 1.133 70 W HN 0.247 nan 8.180 nan 0.000 0.521 71 N N -0.422 118.327 118.700 0.081 0.000 2.223 71 N HA -0.147 4.593 4.740 0.000 0.000 0.185 71 N C 1.567 176.999 175.510 -0.130 0.000 1.016 71 N CA 2.217 55.218 53.050 -0.080 0.000 0.863 71 N CB -0.873 37.646 38.487 0.054 0.000 0.983 71 N HN 0.168 nan 8.380 nan 0.000 0.429 72 T N 0.861 115.366 114.554 -0.083 0.000 2.737 72 T HA -0.017 4.333 4.350 0.000 0.000 0.265 72 T C 2.004 176.567 174.700 -0.228 0.000 1.038 72 T CA 1.289 63.321 62.100 -0.115 0.000 1.144 72 T CB -0.282 68.511 68.868 -0.125 0.000 0.866 72 T HN 0.314 nan 8.240 nan 0.000 0.434 73 A N 1.006 123.670 122.820 -0.259 0.000 1.933 73 A HA -0.027 4.293 4.320 0.000 0.000 0.218 73 A C 2.562 179.880 177.584 -0.444 0.000 1.175 73 A CA 1.160 52.998 52.037 -0.331 0.000 0.628 73 A CB -1.007 17.863 19.000 -0.217 0.000 0.814 73 A HN 0.346 nan 8.150 nan 0.000 0.444 74 V N -0.462 119.122 119.914 -0.551 0.000 2.490 74 V HA -0.253 3.867 4.120 0.000 0.000 0.250 74 V C 2.472 178.111 176.094 -0.758 0.000 1.061 74 V CA 2.061 63.887 62.300 -0.791 0.000 1.064 74 V CB -0.984 30.241 31.823 -0.997 0.000 0.670 74 V HN 0.673 nan 8.190 nan 0.000 0.461 75 H N -0.534 118.257 119.070 -0.465 0.000 2.387 75 H HA -0.118 4.438 4.556 0.000 0.000 0.299 75 H C 2.655 177.802 175.328 -0.301 0.000 1.090 75 H CA 1.871 57.743 56.048 -0.292 0.000 1.332 75 H CB -0.069 29.577 29.762 -0.194 0.000 1.386 75 H HN 0.433 nan 8.280 nan 0.000 0.516 76 S N 0.123 115.679 115.700 -0.240 0.000 2.368 76 S HA -0.131 4.339 4.470 0.000 0.000 0.225 76 S C 1.943 176.223 174.600 -0.533 0.000 1.030 76 S CA 1.367 59.362 58.200 -0.342 0.000 0.999 76 S CB 0.029 63.027 63.200 -0.337 0.000 0.844 76 S HN 0.529 nan 8.310 nan 0.000 0.459 77 E N -0.254 119.681 120.200 -0.442 0.000 2.077 77 E HA -0.105 4.245 4.350 0.000 0.000 0.193 77 E C 1.723 178.298 176.600 -0.041 0.000 0.989 77 E CA 1.173 57.408 56.400 -0.275 0.000 0.800 77 E CB -0.227 29.295 29.700 -0.297 0.000 0.746 77 E HN 0.516 nan 8.360 nan 0.000 0.452 78 F N 0.713 120.577 119.950 -0.143 0.000 2.234 78 F HA -0.058 4.469 4.527 0.000 0.000 0.299 78 F C 2.287 178.071 175.800 -0.026 0.000 1.087 78 F CA 0.677 58.644 58.000 -0.055 0.000 1.340 78 F CB -0.698 38.191 39.000 -0.186 0.000 1.031 78 F HN 0.047 nan 8.300 nan 0.000 0.500 79 M N -0.523 119.094 119.600 0.028 0.000 2.213 79 M HA -0.227 4.253 4.480 0.000 0.000 0.263 79 M C 2.125 178.485 176.300 0.099 0.000 1.062 79 M CA 1.797 57.081 55.300 -0.027 0.000 1.105 79 M CB -0.433 32.089 32.600 -0.129 0.000 1.385 79 M HN 0.053 nan 8.290 nan 0.000 0.417 80 H N 0.483 119.654 119.070 0.169 0.000 2.457 80 H HA -0.049 4.507 4.556 0.000 0.000 0.294 80 H C 0.993 176.455 175.328 0.223 0.000 1.064 80 H CA 1.373 57.521 56.048 0.167 0.000 1.330 80 H CB -0.418 29.423 29.762 0.131 0.000 1.395 80 H HN 0.518 nan 8.280 nan 0.000 0.541 81 D N -0.922 119.721 120.400 0.405 0.000 2.339 81 D HA -0.038 4.602 4.640 0.000 0.000 0.217 81 D C 1.804 178.361 176.300 0.428 0.000 1.050 81 D CA 0.142 54.384 54.000 0.402 0.000 0.856 81 D CB -0.143 40.959 40.800 0.502 0.000 0.922 81 D HN 0.355 nan 8.370 nan 0.000 0.518 82 H N 1.836 121.065 119.070 0.265 0.000 2.289 82 H HA -0.097 4.459 4.556 0.000 0.000 0.296 82 H C 2.010 177.539 175.328 0.334 0.000 1.091 82 H CA 2.151 58.357 56.048 0.264 0.000 1.274 82 H CB -0.082 29.776 29.762 0.160 0.000 1.364 82 H HN 0.110 nan 8.280 nan 0.000 0.490 83 A N 0.249 123.232 122.820 0.271 0.000 1.933 83 A HA -0.169 4.151 4.320 0.000 0.000 0.218 83 A C 2.077 179.713 177.584 0.087 0.000 1.175 83 A CA 1.827 53.955 52.037 0.152 0.000 0.628 83 A CB -0.363 18.717 19.000 0.133 0.000 0.814 83 A HN 0.477 nan 8.150 nan 0.000 0.444 84 D N -1.605 118.850 120.400 0.092 0.000 2.218 84 D HA -0.117 4.523 4.640 0.000 0.000 0.204 84 D C 0.760 176.973 176.300 -0.145 0.000 0.976 84 D CA 1.094 55.069 54.000 -0.042 0.000 0.853 84 D CB -0.216 40.538 40.800 -0.076 0.000 0.939 84 D HN 0.609 nan 8.370 nan 0.000 0.481 85 Y N -0.219 120.099 120.300 0.031 0.000 2.462 85 Y HA 0.264 4.814 4.550 0.000 0.000 0.293 85 Y C 1.696 177.540 175.900 -0.094 0.000 1.195 85 Y CA 0.348 58.466 58.100 0.029 0.000 1.276 85 Y CB 0.498 39.046 38.460 0.146 0.000 1.082 85 Y HN 0.035 nan 8.280 nan 0.000 0.514 86 G N -1.052 107.706 108.800 -0.070 0.000 2.157 86 G HA2 -0.279 3.682 3.960 0.000 0.000 0.239 86 G HA3 -0.279 3.682 3.960 0.000 0.000 0.239 86 G C -0.044 174.571 174.900 -0.476 0.000 0.982 86 G CA -0.296 44.635 45.100 -0.281 0.000 0.650 86 G HN 0.205 nan 8.290 nan 0.000 0.527 87 F N 0.587 120.425 119.950 -0.186 0.000 2.457 87 F HA 0.653 5.180 4.527 0.000 0.000 0.330 87 F C -1.724 174.022 175.800 -0.090 0.000 1.069 87 F CA -2.489 55.366 58.000 -0.242 0.000 1.009 87 F CB 0.929 39.468 39.000 -0.768 0.000 1.276 87 F HN -0.183 nan 8.300 nan 0.000 0.492 88 P HA 0.152 nan 4.420 nan 0.000 0.271 88 P C -0.935 176.532 177.300 0.278 0.000 1.218 88 P CA -0.258 62.955 63.100 0.188 0.000 0.780 88 P CB 0.650 32.449 31.700 0.166 0.000 0.901 89 S N 0.874 116.699 115.700 0.208 0.000 2.568 89 S HA 0.064 4.535 4.470 0.000 0.000 0.282 89 S C 0.225 174.943 174.600 0.198 0.000 1.338 89 S CA -0.207 58.124 58.200 0.219 0.000 1.045 89 S CB -0.025 63.266 63.200 0.153 0.000 0.873 89 S HN 0.482 nan 8.310 nan 0.000 0.516 90 C N 2.708 122.111 119.300 0.173 0.000 2.350 90 C HA 0.260 4.720 4.460 0.000 0.000 0.348 90 C C 1.920 176.963 174.990 0.088 0.000 1.260 90 C CA -0.731 58.342 59.018 0.091 0.000 1.966 90 C CB -0.295 27.446 27.740 0.001 0.000 2.380 90 C HN 1.099 nan 8.230 nan 0.000 0.535 91 E N 2.805 123.047 120.200 0.070 0.000 2.013 91 E HA -0.000 4.350 4.350 0.000 0.000 0.202 91 E C 1.338 177.985 176.600 0.079 0.000 1.018 91 E CA 1.636 58.078 56.400 0.069 0.000 0.834 91 E CB -0.155 29.577 29.700 0.054 0.000 0.770 91 E HN 1.056 nan 8.360 nan 0.000 0.459 92 G N 1.052 109.894 108.800 0.071 0.000 2.624 92 G HA2 -0.231 3.729 3.960 0.000 0.000 0.190 92 G HA3 -0.231 3.729 3.960 0.000 0.000 0.190 92 G C 0.149 175.115 174.900 0.110 0.000 1.008 92 G CA -0.053 45.102 45.100 0.090 0.000 0.731 92 G HN 0.224 nan 8.290 nan 0.000 0.478 93 K N 1.352 121.806 120.400 0.089 0.000 2.166 93 K HA 0.136 4.456 4.320 0.000 0.000 0.258 93 K C -0.239 176.435 176.600 0.123 0.000 1.207 93 K CA -0.384 55.959 56.287 0.093 0.000 1.227 93 K CB -0.574 31.954 32.500 0.047 0.000 0.872 93 K HN 0.187 nan 8.250 nan 0.000 0.426 94 F N 4.361 124.327 119.950 0.027 0.000 2.443 94 F HA 0.162 4.689 4.527 0.000 0.000 0.353 94 F C 0.098 175.930 175.800 0.054 0.000 1.101 94 F CA -0.609 57.408 58.000 0.028 0.000 1.226 94 F CB 0.582 39.610 39.000 0.047 0.000 1.140 94 F HN 0.400 nan 8.300 nan 0.000 0.557 95 N N 7.350 125.516 118.700 -0.890 0.000 2.558 95 N HA -0.001 4.739 4.740 0.000 0.000 0.242 95 N C 0.703 175.597 175.510 -1.026 0.000 0.979 95 N CA -0.454 52.183 53.050 -0.689 0.000 0.931 95 N CB 0.179 38.461 38.487 -0.341 0.000 1.122 95 N HN 0.943 nan 8.380 nan 0.000 0.508 96 W N 5.562 126.304 121.300 -0.930 0.000 2.335 96 W HA -0.194 4.466 4.660 0.000 0.000 0.311 96 W C 1.592 177.957 176.519 -0.256 0.000 1.213 96 W CA 1.639 58.684 57.345 -0.500 0.000 1.274 96 W CB 0.133 29.531 29.460 -0.103 0.000 1.148 96 W HN 0.670 nan 8.180 nan 0.000 0.498 97 R N 0.205 120.760 120.500 0.091 0.000 2.189 97 R HA -0.115 4.225 4.340 0.000 0.000 0.223 97 R C 1.837 178.103 176.300 -0.057 0.000 1.092 97 R CA 1.614 57.749 56.100 0.059 0.000 0.989 97 R CB -1.132 29.208 30.300 0.066 0.000 0.876 97 R HN 0.085 nan 8.270 nan 0.000 0.457 98 V N 1.511 121.346 119.914 -0.132 0.000 2.261 98 V HA -0.222 3.898 4.120 0.000 0.000 0.246 98 V C 2.280 178.302 176.094 -0.120 0.000 1.047 98 V CA 1.715 63.940 62.300 -0.125 0.000 1.015 98 V CB -0.408 31.320 31.823 -0.158 0.000 0.642 98 V HN 0.256 nan 8.190 nan 0.000 0.446 99 I N -0.383 120.087 120.570 -0.167 0.000 2.439 99 I HA -0.127 4.043 4.170 0.000 0.000 0.251 99 I C 2.379 178.409 176.117 -0.145 0.000 1.139 99 I CA 1.501 62.724 61.300 -0.128 0.000 1.438 99 I CB -0.490 37.469 38.000 -0.068 0.000 1.085 99 I HN 0.160 nan 8.210 nan 0.000 0.427 100 K N 0.490 120.769 120.400 -0.201 0.000 2.057 100 K HA -0.216 4.104 4.320 0.000 0.000 0.207 100 K C 1.911 178.489 176.600 -0.036 0.000 1.049 100 K CA 1.736 57.942 56.287 -0.136 0.000 0.931 100 K CB -0.063 32.398 32.500 -0.065 0.000 0.714 100 K HN 0.419 nan 8.250 nan 0.000 0.440 101 E N 0.384 120.567 120.200 -0.028 0.000 2.077 101 E HA -0.161 4.189 4.350 0.000 0.000 0.193 101 E C 2.033 178.631 176.600 -0.003 0.000 0.989 101 E CA 1.284 57.680 56.400 -0.007 0.000 0.800 101 E CB 0.096 29.790 29.700 -0.011 0.000 0.746 101 E HN 0.269 nan 8.360 nan 0.000 0.452 102 K N 0.490 120.878 120.400 -0.020 0.000 2.097 102 K HA -0.110 4.210 4.320 0.000 0.000 0.205 102 K C 2.246 178.862 176.600 0.027 0.000 1.050 102 K CA 0.680 56.961 56.287 -0.010 0.000 0.938 102 K CB -0.061 32.416 32.500 -0.038 0.000 0.718 102 K HN -0.013 nan 8.250 nan 0.000 0.442 103 R N 1.230 121.744 120.500 0.023 0.000 2.066 103 R HA -0.144 4.196 4.340 0.000 0.000 0.232 103 R C 1.453 177.801 176.300 0.080 0.000 1.131 103 R CA 1.791 57.932 56.100 0.069 0.000 0.955 103 R CB -0.041 30.274 30.300 0.025 0.000 0.851 103 R HN 0.097 nan 8.270 nan 0.000 0.432 104 D N 0.328 120.753 120.400 0.043 0.000 2.123 104 D HA -0.146 4.494 4.640 0.000 0.000 0.196 104 D C 1.703 178.029 176.300 0.043 0.000 0.992 104 D CA 1.533 55.553 54.000 0.033 0.000 0.833 104 D CB -0.271 40.547 40.800 0.032 0.000 0.954 104 D HN 0.369 nan 8.370 nan 0.000 0.455 105 A N 0.209 123.063 122.820 0.057 0.000 1.883 105 A HA -0.241 4.079 4.320 0.000 0.000 0.217 105 A C 2.209 179.864 177.584 0.118 0.000 1.186 105 A CA 1.352 53.428 52.037 0.065 0.000 0.624 105 A CB -1.076 17.955 19.000 0.051 0.000 0.822 105 A HN 0.318 nan 8.150 nan 0.000 0.444 106 Y N 0.712 121.001 120.300 -0.018 0.000 2.224 106 Y HA -0.151 4.399 4.550 0.000 0.000 0.289 106 Y C 2.358 178.252 175.900 -0.011 0.000 1.146 106 Y CA 1.469 59.559 58.100 -0.017 0.000 1.182 106 Y CB -0.615 37.833 38.460 -0.021 0.000 0.983 106 Y HN 0.063 nan 8.280 nan 0.000 0.524 107 V N -0.808 119.062 119.914 -0.072 0.000 2.427 107 V HA -0.268 3.852 4.120 0.000 0.000 0.248 107 V C 2.480 178.521 176.094 -0.089 0.000 1.051 107 V CA 2.016 64.215 62.300 -0.169 0.000 1.048 107 V CB -0.827 30.929 31.823 -0.111 0.000 0.666 107 V HN 0.371 nan 8.190 nan 0.000 0.456 108 S N -0.502 115.184 115.700 -0.025 0.000 2.368 108 S HA -0.171 4.299 4.470 0.000 0.000 0.225 108 S C 2.089 176.686 174.600 -0.005 0.000 1.030 108 S CA 1.336 59.533 58.200 -0.005 0.000 0.999 108 S CB -0.267 62.941 63.200 0.014 0.000 0.844 108 S HN 0.542 nan 8.310 nan 0.000 0.459 109 R N 0.719 121.222 120.500 0.006 0.000 2.081 109 R HA -0.006 4.334 4.340 0.000 0.000 0.235 109 R C 2.223 178.499 176.300 -0.039 0.000 1.131 109 R CA 1.067 57.172 56.100 0.010 0.000 0.960 109 R CB -0.580 29.769 30.300 0.082 0.000 0.856 109 R HN 0.377 nan 8.270 nan 0.000 0.436 110 L N 0.560 121.726 121.223 -0.095 0.000 2.056 110 L HA -0.174 4.167 4.340 0.000 0.000 0.207 110 L C 1.748 178.653 176.870 0.058 0.000 1.078 110 L CA 1.531 56.323 54.840 -0.080 0.000 0.749 110 L CB -0.612 41.376 42.059 -0.118 0.000 0.901 110 L HN 0.277 nan 8.230 nan 0.000 0.433 111 N N 0.190 118.921 118.700 0.051 0.000 2.149 111 N HA -0.182 4.558 4.740 0.000 0.000 0.188 111 N C 1.925 177.471 175.510 0.060 0.000 1.019 111 N CA 1.211 54.312 53.050 0.084 0.000 0.857 111 N CB -0.211 38.295 38.487 0.032 0.000 0.997 111 N HN 0.325 nan 8.380 nan 0.000 0.426 112 A N 1.060 123.887 122.820 0.012 0.000 1.898 112 A HA -0.078 4.242 4.320 0.000 0.000 0.216 112 A C 2.151 179.714 177.584 -0.035 0.000 1.181 112 A CA 0.943 52.976 52.037 -0.007 0.000 0.620 112 A CB -0.592 18.401 19.000 -0.012 0.000 0.819 112 A HN 0.193 nan 8.150 nan 0.000 0.442 113 I N -1.894 118.623 120.570 -0.088 0.000 2.179 113 I HA -0.284 3.886 4.170 0.000 0.000 0.242 113 I C 2.381 178.365 176.117 -0.221 0.000 1.088 113 I CA 1.540 62.728 61.300 -0.187 0.000 1.357 113 I CB -0.451 37.370 38.000 -0.300 0.000 1.051 113 I HN 0.382 nan 8.210 nan 0.000 0.409 114 Y N 0.630 120.903 120.300 -0.045 0.000 2.224 114 Y HA -0.291 4.260 4.550 0.000 0.000 0.289 114 Y C 2.733 178.606 175.900 -0.044 0.000 1.146 114 Y CA 1.580 59.652 58.100 -0.046 0.000 1.182 114 Y CB -0.603 37.826 38.460 -0.051 0.000 0.983 114 Y HN 0.250 nan 8.280 nan 0.000 0.524 115 Q N 0.292 120.144 119.800 0.087 0.000 2.079 115 Q HA -0.217 4.123 4.340 0.000 0.000 0.200 115 Q C 2.256 178.258 176.000 0.003 0.000 0.974 115 Q CA 1.533 57.358 55.803 0.037 0.000 0.840 115 Q CB -0.301 28.450 28.738 0.021 0.000 0.898 115 Q HN 0.552 nan 8.270 nan 0.000 0.430 116 N N -0.049 118.639 118.700 -0.019 0.000 2.120 116 N HA -0.192 4.548 4.740 0.000 0.000 0.188 116 N C 1.293 176.774 175.510 -0.049 0.000 1.024 116 N CA 1.420 54.448 53.050 -0.038 0.000 0.852 116 N CB -0.150 38.306 38.487 -0.052 0.000 1.003 116 N HN 0.375 nan 8.380 nan 0.000 0.424 117 N N 0.360 119.029 118.700 -0.052 0.000 2.205 117 N HA -0.100 4.640 4.740 0.000 0.000 0.186 117 N C 1.834 177.319 175.510 -0.042 0.000 1.015 117 N CA 0.603 53.623 53.050 -0.051 0.000 0.862 117 N CB 0.074 38.540 38.487 -0.035 0.000 0.986 117 N HN 0.261 nan 8.380 nan 0.000 0.429 118 L N 0.505 121.718 121.223 -0.017 0.000 2.044 118 L HA -0.123 4.217 4.340 0.000 0.000 0.205 118 L C 2.831 179.666 176.870 -0.058 0.000 1.075 118 L CA 1.403 56.225 54.840 -0.029 0.000 0.747 118 L CB -1.165 40.886 42.059 -0.013 0.000 0.903 118 L HN 0.416 nan 8.230 nan 0.000 0.435 119 T N -2.405 112.121 114.554 -0.047 0.000 2.708 119 T HA -0.238 4.112 4.350 0.000 0.000 0.266 119 T C 1.811 176.445 174.700 -0.111 0.000 1.037 119 T CA 1.074 63.148 62.100 -0.043 0.000 1.146 119 T CB -0.310 68.547 68.868 -0.017 0.000 0.865 119 T HN 0.216 nan 8.240 nan 0.000 0.435 120 K N 1.057 121.373 120.400 -0.139 0.000 2.280 120 K HA 0.051 4.371 4.320 0.000 0.000 0.202 120 K C 2.281 178.578 176.600 -0.505 0.000 1.047 120 K CA 1.257 57.408 56.287 -0.225 0.000 0.942 120 K CB -0.122 32.297 32.500 -0.136 0.000 0.739 120 K HN 0.326 nan 8.250 nan 0.000 0.457 121 S N -0.446 115.012 115.700 -0.403 0.000 2.575 121 S HA 0.033 4.503 4.470 0.000 0.000 0.215 121 S C -0.516 173.827 174.600 -0.429 0.000 0.966 121 S CA -0.107 57.845 58.200 -0.414 0.000 0.911 121 S CB -0.101 63.001 63.200 -0.163 0.000 0.780 121 S HN 0.419 nan 8.310 nan 0.000 0.514 122 H N -0.495 118.573 119.070 -0.003 0.000 2.886 122 H HA -0.117 4.439 4.556 0.000 0.000 0.294 122 H C -0.507 174.826 175.328 0.009 0.000 1.246 122 H CA 0.330 56.380 56.048 0.005 0.000 1.142 122 H CB -2.311 27.454 29.762 0.005 0.000 1.358 122 H HN 0.357 nan 8.280 nan 0.000 0.406 123 I N 1.158 121.746 120.570 0.031 0.000 2.331 123 I HA 0.128 4.298 4.170 0.000 0.000 0.292 123 I C 0.866 176.983 176.117 -0.000 0.000 0.998 123 I CA -0.308 60.998 61.300 0.010 0.000 1.267 123 I CB 1.301 39.284 38.000 -0.029 0.000 1.386 123 I HN 0.246 nan 8.210 nan 0.000 0.476 124 E N 6.455 126.651 120.200 -0.006 0.000 2.354 124 E HA 0.371 4.721 4.350 0.000 0.000 0.269 124 E C -1.019 175.518 176.600 -0.104 0.000 1.036 124 E CA -0.178 56.208 56.400 -0.023 0.000 0.876 124 E CB 0.812 30.523 29.700 0.017 0.000 1.009 124 E HN 0.407 nan 8.360 nan 0.000 0.416 125 I N 5.754 126.274 120.570 -0.084 0.000 2.382 125 I HA 0.284 4.454 4.170 0.000 0.000 0.286 125 I C -0.533 175.507 176.117 -0.128 0.000 1.002 125 I CA -0.555 60.678 61.300 -0.112 0.000 1.135 125 I CB 1.147 39.106 38.000 -0.069 0.000 1.288 125 I HN 0.439 nan 8.210 nan 0.000 0.448 126 I N 6.120 126.568 120.570 -0.203 0.000 2.307 126 I HA 0.341 4.511 4.170 0.000 0.000 0.289 126 I C 0.135 176.151 176.117 -0.169 0.000 1.021 126 I CA -0.657 60.512 61.300 -0.219 0.000 1.224 126 I CB 0.903 38.642 38.000 -0.436 0.000 1.376 126 I HN 0.450 nan 8.210 nan 0.000 0.470 127 R N 4.346 124.783 120.500 -0.105 0.000 2.265 127 R HA 0.727 5.067 4.340 0.000 0.000 0.314 127 R C 0.144 176.394 176.300 -0.084 0.000 1.053 127 R CA 0.167 56.213 56.100 -0.090 0.000 0.931 127 R CB 1.107 31.372 30.300 -0.059 0.000 1.024 127 R HN 0.921 nan 8.270 nan 0.000 0.457 128 G N 1.036 109.773 108.800 -0.106 0.000 2.369 128 G HA2 -0.043 3.917 3.960 0.000 0.000 0.295 128 G HA3 -0.043 3.917 3.960 0.000 0.000 0.295 128 G C -1.920 172.933 174.900 -0.078 0.000 1.298 128 G CA -1.017 44.037 45.100 -0.077 0.000 0.940 128 G HN 0.687 nan 8.290 nan 0.000 0.536 129 H N 0.293 119.301 119.070 -0.104 0.000 2.552 129 H HA 0.767 5.323 4.556 0.000 0.000 0.311 129 H C 0.435 175.717 175.328 -0.075 0.000 1.071 129 H CA 0.610 56.606 56.048 -0.087 0.000 1.307 129 H CB 1.038 30.765 29.762 -0.058 0.000 1.416 129 H HN 0.932 nan 8.280 nan 0.000 0.464 130 A N 3.950 126.353 122.820 -0.694 0.000 2.304 130 A HA 0.800 5.120 4.320 0.000 0.000 0.301 130 A C -0.722 176.483 177.584 -0.632 0.000 1.132 130 A CA -0.026 51.694 52.037 -0.528 0.000 0.819 130 A CB 0.418 19.164 19.000 -0.425 0.000 1.094 130 A HN 0.972 nan 8.150 nan 0.000 0.492 131 A N 0.949 123.561 122.820 -0.346 0.000 2.547 131 A HA 0.678 4.998 4.320 0.000 0.000 0.297 131 A C -0.897 176.585 177.584 -0.171 0.000 1.056 131 A CA -0.581 51.348 52.037 -0.179 0.000 0.688 131 A CB 0.511 19.532 19.000 0.036 0.000 1.282 131 A HN 0.641 nan 8.150 nan 0.000 0.400 132 F N 1.311 121.265 119.950 0.007 0.000 2.444 132 F HA 0.474 5.002 4.527 0.000 0.000 0.331 132 F C 1.675 177.490 175.800 0.024 0.000 1.167 132 F CA 1.095 59.105 58.000 0.016 0.000 1.262 132 F CB 1.263 40.270 39.000 0.011 0.000 1.196 132 F HN 0.684 nan 8.300 nan 0.000 0.583 133 T N -2.765 111.931 114.554 0.237 0.000 2.919 133 T HA 0.350 4.700 4.350 0.000 0.000 0.282 133 T C 0.502 175.273 174.700 0.119 0.000 1.020 133 T CA -0.364 61.818 62.100 0.136 0.000 0.994 133 T CB 1.255 70.177 68.868 0.091 0.000 1.180 133 T HN 0.488 nan 8.240 nan 0.000 0.566 134 S N -0.791 114.954 115.700 0.074 0.000 2.710 134 S HA 0.159 4.629 4.470 0.000 0.000 0.224 134 S C -0.133 174.492 174.600 0.040 0.000 0.948 134 S CA -0.607 57.622 58.200 0.049 0.000 0.949 134 S CB -0.659 62.562 63.200 0.036 0.000 0.778 134 S HN 0.648 nan 8.310 nan 0.000 0.498 135 D N 3.297 123.728 120.400 0.053 0.000 2.382 135 D HA 0.227 4.867 4.640 0.000 0.000 0.245 135 D C -1.412 174.909 176.300 0.035 0.000 1.120 135 D CA -1.776 52.250 54.000 0.043 0.000 0.890 135 D CB 1.032 41.863 40.800 0.051 0.000 1.201 135 D HN 0.046 nan 8.370 nan 0.000 0.433 136 P HA -0.144 nan 4.420 nan 0.000 0.210 136 P C -0.142 177.167 177.300 0.014 0.000 1.185 136 P CA 1.514 64.621 63.100 0.013 0.000 0.924 136 P CB 0.091 31.797 31.700 0.010 0.000 0.786 137 K N 0.249 120.663 120.400 0.023 0.000 2.322 137 K HA 0.267 4.587 4.320 0.000 0.000 0.283 137 K C -2.508 174.125 176.600 0.055 0.000 1.042 137 K CA -1.885 54.419 56.287 0.029 0.000 0.958 137 K CB -0.383 32.136 32.500 0.031 0.000 0.984 137 K HN -0.074 nan 8.250 nan 0.000 0.473 138 P HA -0.072 nan 4.420 nan 0.000 0.256 138 P C -1.181 176.226 177.300 0.179 0.000 1.173 138 P CA 0.543 63.717 63.100 0.124 0.000 0.768 138 P CB 0.481 32.244 31.700 0.106 0.000 0.758 139 T N 4.148 118.834 114.554 0.220 0.000 2.933 139 T HA 0.637 4.987 4.350 0.000 0.000 0.305 139 T C 0.031 174.832 174.700 0.167 0.000 1.092 139 T CA -0.549 61.654 62.100 0.172 0.000 1.008 139 T CB 0.855 69.790 68.868 0.111 0.000 1.102 139 T HN 0.252 nan 8.240 nan 0.000 0.469 140 I N -0.641 119.977 120.570 0.080 0.000 2.910 140 I HA 0.863 5.033 4.170 0.000 0.000 0.310 140 I C -0.636 175.516 176.117 0.058 0.000 1.043 140 I CA -0.945 60.333 61.300 -0.037 0.000 1.053 140 I CB 2.313 40.175 38.000 -0.230 0.000 1.242 140 I HN 0.580 nan 8.210 nan 0.000 0.452 141 E N 2.938 123.155 120.200 0.027 0.000 2.241 141 E HA 0.549 4.899 4.350 0.000 0.000 0.263 141 E C -1.973 174.675 176.600 0.080 0.000 0.882 141 E CA -0.721 55.721 56.400 0.071 0.000 0.769 141 E CB 2.389 32.111 29.700 0.037 0.000 1.185 141 E HN 0.603 nan 8.360 nan 0.000 0.415 142 V N 3.422 123.451 119.914 0.192 0.000 2.376 142 V HA 0.232 4.352 4.120 0.000 0.000 0.287 142 V C 0.080 176.258 176.094 0.139 0.000 1.015 142 V CA -0.744 61.634 62.300 0.130 0.000 0.834 142 V CB 1.192 33.065 31.823 0.084 0.000 1.001 142 V HN 0.891 nan 8.190 nan 0.000 0.428 143 S N 4.145 119.895 115.700 0.082 0.000 3.711 143 S HA -0.179 4.291 4.470 0.000 0.000 0.374 143 S C 1.509 176.140 174.600 0.051 0.000 0.969 143 S CA 1.388 59.625 58.200 0.063 0.000 1.198 143 S CB -1.285 61.949 63.200 0.056 0.000 0.903 143 S HN 2.189 nan 8.310 nan 0.000 0.493 144 G N -0.059 108.765 108.800 0.039 0.000 2.304 144 G HA2 -0.331 3.629 3.960 0.000 0.000 0.252 144 G HA3 -0.331 3.629 3.960 0.000 0.000 0.252 144 G C -0.027 174.863 174.900 -0.018 0.000 1.014 144 G CA 0.742 45.850 45.100 0.014 0.000 0.619 144 G HN 0.636 nan 8.290 nan 0.000 0.525 145 K N 1.069 121.456 120.400 -0.021 0.000 2.143 145 K HA 0.483 4.803 4.320 0.000 0.000 0.272 145 K C 0.074 176.498 176.600 -0.294 0.000 1.001 145 K CA -0.350 55.837 56.287 -0.166 0.000 0.915 145 K CB 1.466 33.866 32.500 -0.167 0.000 1.047 145 K HN 0.244 nan 8.250 nan 0.000 0.458 146 K N 2.343 122.493 120.400 -0.418 0.000 2.138 146 K HA 0.393 4.713 4.320 0.000 0.000 0.263 146 K C -0.946 175.299 176.600 -0.591 0.000 0.965 146 K CA -0.613 55.478 56.287 -0.327 0.000 0.868 146 K CB 1.011 33.430 32.500 -0.136 0.000 1.083 146 K HN 0.399 nan 8.250 nan 0.000 0.443 147 Y N -0.575 119.754 120.300 0.049 0.000 2.524 147 Y HA 0.423 4.973 4.550 0.000 0.000 0.347 147 Y C 0.226 176.183 175.900 0.096 0.000 1.005 147 Y CA -0.827 57.334 58.100 0.102 0.000 1.025 147 Y CB 2.636 41.149 38.460 0.087 0.000 1.275 147 Y HN 0.531 nan 8.280 nan 0.000 0.460 148 T N 0.677 115.412 114.554 0.301 0.000 2.816 148 T HA 0.919 5.269 4.350 0.000 0.000 0.299 148 T C -1.814 173.039 174.700 0.256 0.000 1.230 148 T CA -0.284 61.948 62.100 0.220 0.000 1.007 148 T CB 1.445 70.399 68.868 0.143 0.000 1.289 148 T HN 1.135 nan 8.240 nan 0.000 0.508 149 A N 2.320 125.269 122.820 0.215 0.000 2.599 149 A HA 0.731 5.051 4.320 0.000 0.000 0.294 149 A C -2.535 175.153 177.584 0.174 0.000 1.055 149 A CA -0.970 51.212 52.037 0.242 0.000 0.683 149 A CB 1.005 20.198 19.000 0.321 0.000 1.278 149 A HN 0.559 nan 8.150 nan 0.000 0.412 150 P HA 0.014 nan 4.420 nan 0.000 0.233 150 P C -0.237 176.916 177.300 -0.245 0.000 1.167 150 P CA 1.161 64.203 63.100 -0.097 0.000 0.770 150 P CB 0.008 31.599 31.700 -0.182 0.000 0.837 151 H N -0.129 119.157 119.070 0.359 0.000 2.924 151 H HA 0.446 5.002 4.556 0.000 0.000 0.333 151 H C -0.287 175.357 175.328 0.527 0.000 0.979 151 H CA -0.626 55.746 56.048 0.540 0.000 1.326 151 H CB 1.724 31.822 29.762 0.560 0.000 1.600 151 H HN -0.007 nan 8.280 nan 0.000 0.520 152 I N 4.080 124.965 120.570 0.525 0.000 2.436 152 I HA 0.132 4.302 4.170 0.000 0.000 0.289 152 I C -0.647 175.676 176.117 0.342 0.000 1.010 152 I CA -0.856 60.630 61.300 0.311 0.000 1.098 152 I CB 2.398 40.550 38.000 0.253 0.000 1.266 152 I HN 0.196 nan 8.210 nan 0.000 0.434 153 L N 8.219 129.532 121.223 0.149 0.000 2.296 153 L HA 0.590 4.930 4.340 0.000 0.000 0.286 153 L C -0.757 176.162 176.870 0.081 0.000 1.023 153 L CA -0.031 54.913 54.840 0.172 0.000 0.812 153 L CB 1.123 43.209 42.059 0.045 0.000 1.223 153 L HN 0.399 nan 8.230 nan 0.000 0.421 154 I N 5.830 126.485 120.570 0.142 0.000 2.304 154 I HA 0.517 4.687 4.170 0.000 0.000 0.291 154 I C 0.299 176.466 176.117 0.083 0.000 1.018 154 I CA -0.185 61.178 61.300 0.106 0.000 1.260 154 I CB 1.427 39.528 38.000 0.168 0.000 1.390 154 I HN 0.823 nan 8.210 nan 0.000 0.475 155 A N 3.553 126.395 122.820 0.037 0.000 3.176 155 A HA 0.254 4.574 4.320 0.000 0.000 0.265 155 A C 0.871 178.469 177.584 0.024 0.000 0.936 155 A CA -0.369 51.691 52.037 0.038 0.000 1.033 155 A CB -0.349 18.663 19.000 0.019 0.000 1.158 155 A HN 0.736 nan 8.150 nan 0.000 0.485 156 T N -2.699 111.879 114.554 0.039 0.000 3.148 156 T HA 0.414 4.764 4.350 0.000 0.000 0.253 156 T C 1.382 176.115 174.700 0.054 0.000 1.134 156 T CA 0.968 63.092 62.100 0.040 0.000 1.051 156 T CB -0.361 68.536 68.868 0.048 0.000 0.959 156 T HN 2.001 nan 8.240 nan 0.000 0.525 157 G N 0.517 109.353 108.800 0.060 0.000 2.575 157 G HA2 0.200 4.160 3.960 0.000 0.000 0.267 157 G HA3 0.200 4.160 3.960 0.000 0.000 0.267 157 G C 0.099 175.045 174.900 0.077 0.000 1.264 157 G CA -0.286 44.853 45.100 0.066 0.000 0.935 157 G HN 1.246 nan 8.290 nan 0.000 0.568 158 G N -2.465 106.378 108.800 0.071 0.000 3.022 158 G HA2 0.824 4.785 3.960 0.000 0.000 0.284 158 G HA3 0.824 4.785 3.960 0.000 0.000 0.284 158 G C -0.692 174.239 174.900 0.050 0.000 1.375 158 G CA -0.309 44.833 45.100 0.069 0.000 0.902 158 G HN 0.922 nan 8.290 nan 0.000 0.538 159 M N -0.143 119.482 119.600 0.041 0.000 2.631 159 M HA 0.388 4.868 4.480 0.000 0.000 0.288 159 M C -2.828 173.490 176.300 0.030 0.000 1.260 159 M CA -1.619 53.699 55.300 0.029 0.000 0.842 159 M CB 2.991 35.598 32.600 0.012 0.000 1.743 159 M HN 0.143 nan 8.290 nan 0.000 0.461 160 P HA 0.096 nan 4.420 nan 0.000 0.271 160 P C -0.966 176.333 177.300 -0.001 0.000 1.216 160 P CA -0.147 62.970 63.100 0.028 0.000 0.776 160 P CB 0.793 32.521 31.700 0.046 0.000 0.881 161 S N 1.854 117.547 115.700 -0.012 0.000 2.554 161 S HA 0.575 5.045 4.470 0.000 0.000 0.278 161 S C -0.332 174.196 174.600 -0.120 0.000 1.242 161 S CA -0.251 57.912 58.200 -0.061 0.000 1.051 161 S CB -0.242 62.930 63.200 -0.047 0.000 0.986 161 S HN 0.516 nan 8.310 nan 0.000 0.502 162 T N 2.872 117.295 114.554 -0.219 0.000 2.893 162 T HA 0.670 5.020 4.350 0.000 0.000 0.291 162 T C -3.049 171.341 174.700 -0.516 0.000 1.028 162 T CA -1.824 60.032 62.100 -0.406 0.000 0.995 162 T CB 1.018 69.702 68.868 -0.306 0.000 1.051 162 T HN 0.389 nan 8.240 nan 0.000 0.470 163 P HA 0.218 nan 4.420 nan 0.000 0.269 163 P C -0.180 176.891 177.300 -0.382 0.000 1.215 163 P CA -0.369 62.392 63.100 -0.566 0.000 0.780 163 P CB 0.281 31.478 31.700 -0.838 0.000 0.898 164 H N 1.250 120.198 119.070 -0.203 0.000 2.562 164 H HA 0.032 4.588 4.556 0.000 0.000 0.352 164 H C 0.985 176.260 175.328 -0.089 0.000 1.125 164 H CA 0.052 56.027 56.048 -0.121 0.000 1.379 164 H CB 1.324 31.033 29.762 -0.087 0.000 1.464 164 H HN 0.513 nan 8.280 nan 0.000 0.563 165 E N 1.407 121.643 120.200 0.059 0.000 2.204 165 E HA -0.163 4.187 4.350 0.000 0.000 0.195 165 E C 1.928 178.559 176.600 0.051 0.000 0.990 165 E CA 1.443 57.870 56.400 0.044 0.000 0.821 165 E CB 0.186 29.910 29.700 0.040 0.000 0.750 165 E HN 0.645 nan 8.360 nan 0.000 0.477 166 S N 0.056 115.797 115.700 0.067 0.000 2.356 166 S HA -0.301 4.169 4.470 0.000 0.000 0.223 166 S C 2.080 176.691 174.600 0.018 0.000 1.032 166 S CA 1.333 59.550 58.200 0.028 0.000 1.005 166 S CB -0.550 62.646 63.200 -0.007 0.000 0.867 166 S HN 0.528 nan 8.310 nan 0.000 0.449 167 Q N 0.718 120.533 119.800 0.024 0.000 2.204 167 Q HA 0.283 4.623 4.340 0.000 0.000 0.198 167 Q C 0.474 176.485 176.000 0.019 0.000 0.946 167 Q CA 0.618 56.428 55.803 0.010 0.000 0.859 167 Q CB -0.120 28.617 28.738 -0.001 0.000 0.946 167 Q HN 0.591 nan 8.270 nan 0.000 0.474 168 I N 2.480 123.062 120.570 0.020 0.000 2.495 168 I HA 0.404 4.574 4.170 0.000 0.000 0.277 168 I C -2.533 173.624 176.117 0.066 0.000 1.045 168 I CA -2.737 58.593 61.300 0.049 0.000 1.135 168 I CB 1.959 39.991 38.000 0.054 0.000 1.241 168 I HN -0.044 nan 8.210 nan 0.000 0.469 169 P HA 0.138 nan 4.420 nan 0.000 0.271 169 P C 0.853 178.202 177.300 0.082 0.000 1.220 169 P CA 0.549 63.685 63.100 0.060 0.000 0.768 169 P CB 0.789 32.516 31.700 0.045 0.000 0.848 170 G N 2.847 111.694 108.800 0.078 0.000 2.143 170 G HA2 -0.306 3.654 3.960 0.000 0.000 0.249 170 G HA3 -0.306 3.654 3.960 0.000 0.000 0.249 170 G C 1.141 176.136 174.900 0.158 0.000 0.981 170 G CA 0.306 45.461 45.100 0.093 0.000 0.665 170 G HN 0.632 nan 8.290 nan 0.000 0.528 171 A N 0.793 123.725 122.820 0.186 0.000 1.940 171 A HA 0.135 4.455 4.320 0.000 0.000 0.219 171 A C 2.663 180.456 177.584 0.347 0.000 1.176 171 A CA 2.648 54.888 52.037 0.337 0.000 0.631 171 A CB -0.779 18.253 19.000 0.054 0.000 0.814 171 A HN 1.811 nan 8.150 nan 0.000 0.446 172 S N -0.299 115.497 115.700 0.160 0.000 2.537 172 S HA 0.013 4.483 4.470 0.000 0.000 0.240 172 S C 1.458 176.132 174.600 0.125 0.000 0.981 172 S CA 1.132 59.406 58.200 0.122 0.000 0.948 172 S CB -0.605 62.627 63.200 0.054 0.000 0.759 172 S HN 0.475 nan 8.310 nan 0.000 0.531 173 L N 0.892 122.193 121.223 0.129 0.000 2.492 173 L HA 0.266 4.606 4.340 0.000 0.000 0.223 173 L C 1.590 178.489 176.870 0.048 0.000 1.132 173 L CA 0.170 55.052 54.840 0.069 0.000 0.850 173 L CB -0.649 41.436 42.059 0.043 0.000 0.966 173 L HN 0.452 nan 8.230 nan 0.000 0.454 174 G N 0.369 109.236 108.800 0.111 0.000 2.477 174 G HA2 0.584 4.544 3.960 0.000 0.000 0.304 174 G HA3 0.584 4.544 3.960 0.000 0.000 0.304 174 G C -0.424 174.531 174.900 0.092 0.000 1.175 174 G CA -0.514 44.565 45.100 -0.035 0.000 0.907 174 G HN 0.105 nan 8.290 nan 0.000 0.509 175 I N -1.847 118.735 120.570 0.020 0.000 3.100 175 I HA 0.844 5.014 4.170 0.000 0.000 0.312 175 I C 0.417 176.613 176.117 0.132 0.000 1.063 175 I CA -0.951 60.401 61.300 0.086 0.000 1.031 175 I CB 2.298 40.324 38.000 0.043 0.000 1.243 175 I HN 0.604 nan 8.210 nan 0.000 0.483 176 T N -1.383 113.250 114.554 0.131 0.000 2.870 176 T HA 0.298 4.648 4.350 0.000 0.000 0.277 176 T C 1.097 175.847 174.700 0.084 0.000 1.000 176 T CA -0.012 62.163 62.100 0.124 0.000 0.982 176 T CB 1.133 70.070 68.868 0.114 0.000 1.249 176 T HN 0.804 nan 8.240 nan 0.000 0.589 177 S N 0.035 115.765 115.700 0.050 0.000 2.419 177 S HA -0.159 4.311 4.470 0.000 0.000 0.235 177 S C 1.269 175.946 174.600 0.128 0.000 1.019 177 S CA 1.340 59.544 58.200 0.008 0.000 0.982 177 S CB -0.884 62.315 63.200 -0.000 0.000 0.789 177 S HN 0.708 nan 8.310 nan 0.000 0.490 178 D N 2.353 122.858 120.400 0.175 0.000 2.097 178 D HA 0.010 4.650 4.640 0.000 0.000 0.195 178 D C 2.239 178.663 176.300 0.208 0.000 0.989 178 D CA 1.506 55.646 54.000 0.234 0.000 0.827 178 D CB -1.127 39.758 40.800 0.142 0.000 0.966 178 D HN 0.548 nan 8.370 nan 0.000 0.456 179 G N -0.094 108.788 108.800 0.137 0.000 2.448 179 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 179 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 179 G C 1.458 176.415 174.900 0.095 0.000 1.127 179 G CA 0.245 45.408 45.100 0.105 0.000 0.766 179 G HN 0.267 nan 8.290 nan 0.000 0.552 180 F N 0.834 120.727 119.950 -0.096 0.000 2.171 180 F HA 0.039 4.566 4.527 0.000 0.000 0.300 180 F C 1.719 177.429 175.800 -0.150 0.000 1.090 180 F CA 0.897 58.782 58.000 -0.192 0.000 1.293 180 F CB -0.057 38.705 39.000 -0.397 0.000 1.013 180 F HN 0.100 nan 8.300 nan 0.000 0.486 181 F N 0.405 120.474 119.950 0.200 0.000 2.811 181 F HA 0.069 4.596 4.527 0.000 0.000 0.301 181 F C 1.865 177.701 175.800 0.061 0.000 1.151 181 F CA 0.580 58.644 58.000 0.106 0.000 1.412 181 F CB -0.627 38.472 39.000 0.165 0.000 1.113 181 F HN 0.143 nan 8.300 nan 0.000 0.579 182 Q N -0.429 119.472 119.800 0.168 0.000 2.217 182 Q HA 0.221 4.561 4.340 0.000 0.000 0.217 182 Q C 0.362 176.410 176.000 0.080 0.000 0.844 182 Q CA -0.118 55.758 55.803 0.123 0.000 0.957 182 Q CB 0.739 29.534 28.738 0.095 0.000 1.127 182 Q HN 0.293 nan 8.270 nan 0.000 0.503 183 L N 1.778 123.023 121.223 0.037 0.000 2.490 183 L HA -0.030 4.310 4.340 0.000 0.000 0.274 183 L C 1.053 177.986 176.870 0.105 0.000 1.201 183 L CA 0.672 55.480 54.840 -0.054 0.000 0.869 183 L CB 0.428 42.321 42.059 -0.276 0.000 1.123 183 L HN 0.219 nan 8.230 nan 0.000 0.484 184 E N 1.415 121.594 120.200 -0.034 0.000 2.489 184 E HA 0.092 4.442 4.350 0.000 0.000 0.204 184 E C -0.344 176.212 176.600 -0.073 0.000 1.006 184 E CA 0.103 56.544 56.400 0.068 0.000 0.936 184 E CB 0.762 30.482 29.700 0.033 0.000 1.002 184 E HN 0.544 nan 8.360 nan 0.000 0.488 185 E N 0.738 120.651 120.200 -0.479 0.000 2.367 185 E HA 0.230 4.580 4.350 0.000 0.000 0.273 185 E C -1.021 174.946 176.600 -1.054 0.000 0.903 185 E CA -0.998 55.070 56.400 -0.552 0.000 0.764 185 E CB 2.318 31.847 29.700 -0.284 0.000 1.252 185 E HN -0.058 nan 8.360 nan 0.000 0.446 186 L N 3.098 123.875 121.223 -0.745 0.000 2.418 186 L HA 0.279 4.619 4.340 0.000 0.000 0.274 186 L C -2.371 174.267 176.870 -0.387 0.000 1.135 186 L CA -0.948 53.502 54.840 -0.651 0.000 0.870 186 L CB 0.104 42.172 42.059 0.014 0.000 1.154 186 L HN 0.191 nan 8.230 nan 0.000 0.462 187 P HA 0.215 nan 4.420 nan 0.000 0.271 187 P C 0.555 177.782 177.300 -0.121 0.000 1.216 187 P CA -0.119 62.851 63.100 -0.217 0.000 0.771 187 P CB 1.073 32.658 31.700 -0.191 0.000 0.864 188 G N 2.237 110.983 108.800 -0.090 0.000 2.403 188 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 188 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 188 G C 0.529 175.404 174.900 -0.042 0.000 1.154 188 G CA 0.534 45.603 45.100 -0.052 0.000 0.784 188 G HN 0.442 nan 8.290 nan 0.000 0.538 189 R N 0.291 120.759 120.500 -0.053 0.000 2.502 189 R HA 0.524 4.864 4.340 0.000 0.000 0.300 189 R C -1.266 174.999 176.300 -0.060 0.000 0.984 189 R CA -0.327 55.744 56.100 -0.048 0.000 0.882 189 R CB 1.572 31.845 30.300 -0.046 0.000 1.180 189 R HN 0.120 nan 8.270 nan 0.000 0.444 190 S N 1.676 117.344 115.700 -0.053 0.000 2.548 190 S HA 0.731 5.201 4.470 0.000 0.000 0.286 190 S C -1.151 173.406 174.600 -0.072 0.000 1.098 190 S CA -0.887 57.274 58.200 -0.065 0.000 0.930 190 S CB 2.121 65.293 63.200 -0.046 0.000 1.070 190 S HN 0.247 nan 8.310 nan 0.000 0.480 191 V N 2.298 122.149 119.914 -0.105 0.000 2.483 191 V HA 0.495 4.615 4.120 0.000 0.000 0.297 191 V C -1.114 174.886 176.094 -0.157 0.000 1.027 191 V CA -0.526 61.702 62.300 -0.121 0.000 0.855 191 V CB 1.214 32.953 31.823 -0.141 0.000 0.995 191 V HN 0.854 nan 8.190 nan 0.000 0.424 192 I N 5.113 125.610 120.570 -0.121 0.000 2.377 192 I HA 0.472 4.642 4.170 0.000 0.000 0.293 192 I C -0.179 175.876 176.117 -0.102 0.000 0.987 192 I CA -0.404 60.822 61.300 -0.123 0.000 1.185 192 I CB 1.980 39.925 38.000 -0.090 0.000 1.341 192 I HN 0.288 nan 8.210 nan 0.000 0.455 193 V N 5.568 125.426 119.914 -0.094 0.000 2.347 193 V HA 0.946 5.066 4.120 0.000 0.000 0.280 193 V C 0.384 176.522 176.094 0.073 0.000 1.021 193 V CA -0.297 62.006 62.300 0.005 0.000 0.847 193 V CB 0.592 32.457 31.823 0.069 0.000 0.990 193 V HN 1.028 nan 8.190 nan 0.000 0.444 194 G N 3.599 112.426 108.800 0.044 0.000 2.321 194 G HA2 0.510 4.470 3.960 0.000 0.000 0.339 194 G HA3 0.510 4.470 3.960 0.000 0.000 0.339 194 G C -0.345 174.556 174.900 0.001 0.000 1.518 194 G CA 0.039 45.162 45.100 0.038 0.000 0.994 194 G HN 1.116 nan 8.290 nan 0.000 0.668 195 A N -0.350 122.472 122.820 0.002 0.000 2.585 195 A HA 0.769 5.089 4.320 0.000 0.000 0.266 195 A C 1.225 178.791 177.584 -0.030 0.000 1.178 195 A CA 1.304 53.330 52.037 -0.020 0.000 0.966 195 A CB 0.037 19.030 19.000 -0.011 0.000 1.170 195 A HN 2.047 nan 8.150 nan 0.000 0.558 196 G N -1.320 107.469 108.800 -0.018 0.000 2.563 196 G HA2 0.329 4.290 3.960 0.000 0.000 0.283 196 G HA3 0.329 4.290 3.960 0.000 0.000 0.283 196 G C 0.705 175.589 174.900 -0.028 0.000 1.309 196 G CA 0.148 45.253 45.100 0.008 0.000 1.022 196 G HN 0.606 nan 8.290 nan 0.000 0.501 197 Y N -1.034 119.235 120.300 -0.051 0.000 2.224 197 Y HA -0.045 4.505 4.550 0.000 0.000 0.289 197 Y C 2.298 178.182 175.900 -0.027 0.000 1.146 197 Y CA 1.349 59.409 58.100 -0.066 0.000 1.182 197 Y CB -0.429 38.019 38.460 -0.021 0.000 0.983 197 Y HN 0.223 nan 8.280 nan 0.000 0.524 198 I N 1.051 121.124 120.570 -0.828 0.000 2.226 198 I HA -0.278 3.892 4.170 0.000 0.000 0.245 198 I C 2.831 178.778 176.117 -0.283 0.000 1.100 198 I CA 1.258 62.198 61.300 -0.600 0.000 1.374 198 I CB -0.729 36.941 38.000 -0.551 0.000 1.057 198 I HN 0.448 nan 8.210 nan 0.000 0.413 199 A N 0.552 123.249 122.820 -0.205 0.000 1.877 199 A HA -0.151 4.169 4.320 0.000 0.000 0.216 199 A C 2.423 179.948 177.584 -0.097 0.000 1.186 199 A CA 1.760 53.721 52.037 -0.127 0.000 0.620 199 A CB -0.991 17.962 19.000 -0.079 0.000 0.822 199 A HN 0.228 nan 8.150 nan 0.000 0.443 200 V N 0.166 120.034 119.914 -0.076 0.000 2.343 200 V HA -0.284 3.836 4.120 0.000 0.000 0.247 200 V C 2.423 178.524 176.094 0.013 0.000 1.051 200 V CA 2.342 64.624 62.300 -0.031 0.000 1.036 200 V CB -0.890 30.911 31.823 -0.036 0.000 0.654 200 V HN 0.631 nan 8.190 nan 0.000 0.451 201 E N -0.528 119.674 120.200 0.003 0.000 2.047 201 E HA -0.193 4.157 4.350 0.000 0.000 0.191 201 E C 2.352 178.963 176.600 0.018 0.000 0.987 201 E CA 1.379 57.818 56.400 0.065 0.000 0.799 201 E CB -0.191 29.553 29.700 0.074 0.000 0.752 201 E HN 0.412 nan 8.360 nan 0.000 0.449 202 M N 0.429 119.946 119.600 -0.139 0.000 2.080 202 M HA -0.135 4.345 4.480 0.000 0.000 0.260 202 M C 2.541 178.785 176.300 -0.092 0.000 1.068 202 M CA 1.357 56.490 55.300 -0.278 0.000 1.109 202 M CB -1.114 31.235 32.600 -0.419 0.000 1.342 202 M HN 0.110 nan 8.290 nan 0.000 0.405 203 A N 0.546 123.337 122.820 -0.048 0.000 1.908 203 A HA -0.050 4.270 4.320 0.000 0.000 0.218 203 A C 2.473 180.085 177.584 0.047 0.000 1.181 203 A CA 2.129 54.164 52.037 -0.003 0.000 0.627 203 A CB -1.508 17.485 19.000 -0.011 0.000 0.818 203 A HN 0.539 nan 8.150 nan 0.000 0.445 204 G N -0.246 108.618 108.800 0.107 0.000 2.422 204 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 204 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 204 G C 1.527 176.499 174.900 0.120 0.000 1.146 204 G CA 1.128 46.344 45.100 0.194 0.000 0.769 204 G HN 0.483 nan 8.290 nan 0.000 0.547 205 I N 0.117 120.802 120.570 0.191 0.000 2.193 205 I HA -0.059 4.111 4.170 0.000 0.000 0.240 205 I C 2.707 178.902 176.117 0.129 0.000 1.084 205 I CA 0.562 61.965 61.300 0.173 0.000 1.365 205 I CB -0.200 37.958 38.000 0.263 0.000 1.064 205 I HN 0.096 nan 8.210 nan 0.000 0.410 206 L N -0.236 121.095 121.223 0.180 0.000 2.042 206 L HA -0.251 4.090 4.340 0.000 0.000 0.210 206 L C 2.729 179.648 176.870 0.081 0.000 1.076 206 L CA 1.485 56.439 54.840 0.189 0.000 0.749 206 L CB -0.532 41.632 42.059 0.175 0.000 0.893 206 L HN 0.255 nan 8.230 nan 0.000 0.432 207 S N -0.553 115.166 115.700 0.033 0.000 2.368 207 S HA -0.136 4.334 4.470 0.000 0.000 0.224 207 S C 2.103 176.681 174.600 -0.036 0.000 1.029 207 S CA 1.141 59.339 58.200 -0.003 0.000 0.988 207 S CB -0.069 63.124 63.200 -0.012 0.000 0.838 207 S HN 0.437 nan 8.310 nan 0.000 0.462 208 A N 1.118 123.876 122.820 -0.104 0.000 1.969 208 A HA 0.141 4.461 4.320 0.000 0.000 0.218 208 A C 2.013 179.512 177.584 -0.142 0.000 1.169 208 A CA 1.051 52.987 52.037 -0.168 0.000 0.635 208 A CB -0.579 18.197 19.000 -0.373 0.000 0.810 208 A HN 0.583 nan 8.150 nan 0.000 0.445 209 L N -1.671 119.471 121.223 -0.136 0.000 2.554 209 L HA 0.168 4.508 4.340 0.000 0.000 0.226 209 L C 1.660 178.524 176.870 -0.010 0.000 1.137 209 L CA 0.651 55.373 54.840 -0.197 0.000 0.863 209 L CB -0.107 41.824 42.059 -0.214 0.000 0.985 209 L HN 0.601 nan 8.230 nan 0.000 0.451 210 G N -0.839 107.978 108.800 0.028 0.000 2.192 210 G HA2 -0.228 3.732 3.960 0.000 0.000 0.193 210 G HA3 -0.228 3.732 3.960 0.000 0.000 0.193 210 G C 0.292 175.223 174.900 0.051 0.000 0.999 210 G CA 0.117 45.253 45.100 0.059 0.000 0.659 210 G HN 0.218 nan 8.290 nan 0.000 0.503 211 S N 0.044 115.772 115.700 0.047 0.000 2.565 211 S HA 0.520 4.990 4.470 0.000 0.000 0.274 211 S C 0.535 175.140 174.600 0.008 0.000 1.309 211 S CA -0.046 58.167 58.200 0.022 0.000 1.043 211 S CB 0.934 64.147 63.200 0.021 0.000 0.939 211 S HN 0.564 nan 8.310 nan 0.000 0.504 212 K N 3.436 123.834 120.400 -0.005 0.000 2.315 212 K HA 0.202 4.522 4.320 0.000 0.000 0.291 212 K C -0.661 175.929 176.600 -0.016 0.000 1.074 212 K CA 0.177 56.458 56.287 -0.010 0.000 0.936 212 K CB -0.124 32.367 32.500 -0.014 0.000 1.049 212 K HN 0.499 nan 8.250 nan 0.000 0.471 213 T N 2.814 117.361 114.554 -0.013 0.000 2.823 213 T HA 0.396 4.746 4.350 0.000 0.000 0.279 213 T C -0.795 173.892 174.700 -0.022 0.000 0.998 213 T CA -0.751 61.339 62.100 -0.017 0.000 0.994 213 T CB 1.547 70.412 68.868 -0.006 0.000 0.960 213 T HN 0.457 nan 8.240 nan 0.000 0.448 214 S N 2.020 117.701 115.700 -0.032 0.000 2.521 214 S HA 0.653 5.123 4.470 0.000 0.000 0.295 214 S C -1.274 173.301 174.600 -0.042 0.000 1.098 214 S CA -0.702 57.477 58.200 -0.034 0.000 0.999 214 S CB 1.403 64.580 63.200 -0.038 0.000 1.034 214 S HN 0.556 nan 8.310 nan 0.000 0.483 215 L N 3.574 124.776 121.223 -0.036 0.000 2.319 215 L HA 0.593 4.933 4.340 0.000 0.000 0.281 215 L C -0.758 176.090 176.870 -0.037 0.000 1.005 215 L CA -0.285 54.532 54.840 -0.040 0.000 0.828 215 L CB 1.130 43.169 42.059 -0.033 0.000 1.227 215 L HN 0.777 nan 8.230 nan 0.000 0.415 216 M N 7.243 126.821 119.600 -0.038 0.000 2.063 216 M HA 0.487 4.967 4.480 0.000 0.000 0.348 216 M C -0.913 175.378 176.300 -0.015 0.000 1.180 216 M CA -0.474 54.811 55.300 -0.025 0.000 1.059 216 M CB 0.435 33.021 32.600 -0.023 0.000 1.544 216 M HN 0.679 nan 8.290 nan 0.000 0.447 217 I N 1.310 121.861 120.570 -0.033 0.000 2.603 217 I HA 0.494 4.664 4.170 0.000 0.000 0.300 217 I C 0.398 176.470 176.117 -0.075 0.000 1.017 217 I CA -0.996 60.280 61.300 -0.039 0.000 1.098 217 I CB 1.931 39.895 38.000 -0.060 0.000 1.279 217 I HN 0.685 nan 8.210 nan 0.000 0.437 218 R N 1.521 121.993 120.500 -0.047 0.000 2.189 218 R HA 0.093 4.433 4.340 0.000 0.000 0.218 218 R C 0.550 176.576 176.300 -0.456 0.000 1.074 218 R CA 0.919 56.935 56.100 -0.140 0.000 0.991 218 R CB -0.191 30.075 30.300 -0.056 0.000 0.883 218 R HN 0.710 nan 8.270 nan 0.000 0.457 219 H N -0.863 117.975 119.070 -0.387 0.000 3.917 219 H HA 0.086 4.642 4.556 0.000 0.000 0.340 219 H C 0.402 175.066 175.328 -1.107 0.000 1.557 219 H CA -0.274 55.296 56.048 -0.798 0.000 1.383 219 H CB 0.464 30.019 29.762 -0.346 0.000 0.899 219 H HN 0.058 nan 8.280 nan 0.000 0.779 220 D N 0.062 120.099 120.400 -0.604 0.000 2.441 220 D HA 0.142 4.782 4.640 0.000 0.000 0.210 220 D C 0.076 176.292 176.300 -0.140 0.000 1.102 220 D CA 0.273 54.054 54.000 -0.365 0.000 0.840 220 D CB 1.220 41.959 40.800 -0.101 0.000 0.990 220 D HN 0.142 nan 8.370 nan 0.000 0.505 221 K N 0.131 120.465 120.400 -0.110 0.000 2.512 221 K HA 0.485 4.805 4.320 0.000 0.000 0.263 221 K C -0.701 175.854 176.600 -0.075 0.000 0.966 221 K CA -1.050 55.193 56.287 -0.073 0.000 0.851 221 K CB 3.330 35.798 32.500 -0.053 0.000 1.395 221 K HN -0.074 nan 8.250 nan 0.000 0.440 222 V N -0.765 119.103 119.914 -0.076 0.000 2.973 222 V HA 0.471 4.591 4.120 0.000 0.000 0.314 222 V C 0.382 176.402 176.094 -0.123 0.000 1.066 222 V CA -0.957 61.291 62.300 -0.088 0.000 1.021 222 V CB 0.528 32.296 31.823 -0.092 0.000 1.076 222 V HN 0.823 nan 8.190 nan 0.000 0.462 223 L N 0.126 121.262 121.223 -0.145 0.000 3.677 223 L HA -0.194 4.146 4.340 0.000 0.000 0.464 223 L C 1.764 178.606 176.870 -0.047 0.000 1.278 223 L CA 0.465 55.172 54.840 -0.222 0.000 0.806 223 L CB -1.225 40.461 42.059 -0.622 0.000 1.610 223 L HN 0.836 nan 8.230 nan 0.000 0.867 224 R N 0.241 120.735 120.500 -0.011 0.000 2.237 224 R HA -0.095 4.246 4.340 0.000 0.000 0.219 224 R C 2.046 178.379 176.300 0.054 0.000 1.080 224 R CA 1.432 57.526 56.100 -0.011 0.000 0.995 224 R CB -0.107 30.134 30.300 -0.098 0.000 0.875 224 R HN 0.750 nan 8.270 nan 0.000 0.462 225 S N -0.388 115.404 115.700 0.153 0.000 2.593 225 S HA 0.082 4.552 4.470 0.000 0.000 0.217 225 S C 0.373 175.077 174.600 0.173 0.000 0.966 225 S CA -0.171 58.113 58.200 0.141 0.000 0.914 225 S CB -0.064 63.208 63.200 0.120 0.000 0.776 225 S HN -0.047 nan 8.310 nan 0.000 0.523 226 F N 2.504 122.419 119.950 -0.059 0.000 2.375 226 F HA 0.421 4.948 4.527 0.000 0.000 0.317 226 F C 0.920 176.635 175.800 -0.142 0.000 1.124 226 F CA -2.216 55.735 58.000 -0.082 0.000 1.050 226 F CB 0.158 39.123 39.000 -0.059 0.000 1.314 226 F HN 0.053 nan 8.300 nan 0.000 0.511 227 D N 0.222 120.564 120.400 -0.096 0.000 2.472 227 D HA -0.068 4.572 4.640 0.000 0.000 0.237 227 D C 1.169 177.423 176.300 -0.076 0.000 1.141 227 D CA 0.482 54.337 54.000 -0.241 0.000 0.875 227 D CB 1.145 41.560 40.800 -0.640 0.000 1.192 227 D HN 0.627 nan 8.370 nan 0.000 0.450 228 S N 3.742 119.403 115.700 -0.065 0.000 2.400 228 S HA -0.275 4.195 4.470 0.000 0.000 0.232 228 S C 2.088 176.677 174.600 -0.018 0.000 1.025 228 S CA 1.096 59.279 58.200 -0.028 0.000 0.993 228 S CB -0.316 62.869 63.200 -0.024 0.000 0.808 228 S HN 0.726 nan 8.310 nan 0.000 0.478 229 M N 0.484 120.071 119.600 -0.023 0.000 2.159 229 M HA -0.045 4.435 4.480 0.000 0.000 0.263 229 M C 1.498 177.803 176.300 0.009 0.000 1.063 229 M CA 1.554 56.854 55.300 -0.000 0.000 1.110 229 M CB -0.215 32.394 32.600 0.014 0.000 1.374 229 M HN 0.291 nan 8.290 nan 0.000 0.411 230 I N 0.321 120.901 120.570 0.017 0.000 2.333 230 I HA -0.163 4.007 4.170 0.000 0.000 0.246 230 I C 2.658 178.767 176.117 -0.014 0.000 1.106 230 I CA 1.507 62.825 61.300 0.030 0.000 1.411 230 I CB -1.646 36.420 38.000 0.111 0.000 1.082 230 I HN 0.406 nan 8.210 nan 0.000 0.420 231 S N 0.179 115.870 115.700 -0.014 0.000 2.368 231 S HA -0.166 4.304 4.470 0.000 0.000 0.225 231 S C 1.996 176.573 174.600 -0.038 0.000 1.030 231 S CA 1.829 60.000 58.200 -0.048 0.000 0.999 231 S CB -1.113 62.068 63.200 -0.033 0.000 0.844 231 S HN 0.409 nan 8.310 nan 0.000 0.459 232 T N 2.308 116.851 114.554 -0.020 0.000 2.701 232 T HA 0.003 4.353 4.350 0.000 0.000 0.263 232 T C 1.079 175.772 174.700 -0.011 0.000 1.040 232 T CA 1.168 63.260 62.100 -0.012 0.000 1.147 232 T CB -0.771 68.095 68.868 -0.003 0.000 0.865 232 T HN 0.589 nan 8.240 nan 0.000 0.426 236 E N 1.719 121.915 120.200 -0.007 0.000 2.072 236 E HA -0.079 4.271 4.350 0.000 0.000 0.191 236 E C 1.860 178.462 176.600 0.003 0.000 0.985 236 E CA 0.938 57.337 56.400 -0.001 0.000 0.801 236 E CB 0.035 29.735 29.700 -0.000 0.000 0.750 236 E HN 0.368 nan 8.360 nan 0.000 0.452 237 E N 0.862 121.066 120.200 0.007 0.000 2.110 237 E HA -0.138 4.212 4.350 0.000 0.000 0.193 237 E C 2.262 178.878 176.600 0.027 0.000 0.988 237 E CA 0.590 57.002 56.400 0.020 0.000 0.804 237 E CB -0.115 29.605 29.700 0.034 0.000 0.745 237 E HN 0.307 nan 8.360 nan 0.000 0.458 238 L N 0.835 122.071 121.223 0.021 0.000 2.046 238 L HA -0.193 4.147 4.340 0.000 0.000 0.208 238 L C 2.343 179.219 176.870 0.010 0.000 1.077 238 L CA 1.266 56.119 54.840 0.022 0.000 0.747 238 L CB -0.241 41.824 42.059 0.010 0.000 0.896 238 L HN 0.105 nan 8.230 nan 0.000 0.432 239 E N -0.334 119.868 120.200 0.004 0.000 2.107 239 E HA -0.161 4.189 4.350 0.000 0.000 0.191 239 E C 1.802 178.401 176.600 -0.001 0.000 0.982 239 E CA 0.809 57.209 56.400 -0.000 0.000 0.809 239 E CB -0.091 29.609 29.700 -0.001 0.000 0.756 239 E HN 0.464 nan 8.360 nan 0.000 0.459 240 N N 0.909 119.610 118.700 0.001 0.000 2.289 240 N HA -0.103 4.637 4.740 0.000 0.000 0.184 240 N C 1.348 176.857 175.510 -0.002 0.000 1.016 240 N CA 1.049 54.098 53.050 -0.002 0.000 0.872 240 N CB -0.073 38.413 38.487 -0.002 0.000 0.973 240 N HN 0.101 nan 8.380 nan 0.000 0.433 241 A N -0.463 122.359 122.820 0.004 0.000 2.251 241 A HA 0.455 4.775 4.320 0.000 0.000 0.209 241 A C 1.416 178.993 177.584 -0.012 0.000 1.187 241 A CA 0.683 52.720 52.037 0.000 0.000 0.823 241 A CB -0.186 18.820 19.000 0.010 0.000 0.846 241 A HN 0.292 nan 8.150 nan 0.000 0.486 242 G N -1.629 107.165 108.800 -0.011 0.000 2.144 242 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 242 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 242 G C 0.070 174.964 174.900 -0.011 0.000 0.988 242 G CA 0.011 45.102 45.100 -0.014 0.000 0.659 242 G HN 0.729 nan 8.290 nan 0.000 0.522 243 V N 1.079 120.989 119.914 -0.007 0.000 2.498 243 V HA 0.431 4.551 4.120 0.000 0.000 0.279 243 V C 0.743 176.831 176.094 -0.009 0.000 1.048 243 V CA -0.305 61.991 62.300 -0.007 0.000 0.967 243 V CB 1.759 33.581 31.823 -0.002 0.000 0.988 243 V HN 0.413 nan 8.190 nan 0.000 0.473 244 E N 4.245 124.438 120.200 -0.012 0.000 2.105 244 E HA 0.288 4.638 4.350 0.000 0.000 0.285 244 E C -1.049 175.542 176.600 -0.014 0.000 1.055 244 E CA -0.457 55.937 56.400 -0.011 0.000 0.843 244 E CB 1.122 30.815 29.700 -0.013 0.000 1.067 244 E HN 0.531 nan 8.360 nan 0.000 0.398 245 V N 7.157 127.064 119.914 -0.012 0.000 2.368 245 V HA 0.135 4.255 4.120 0.000 0.000 0.266 245 V C 0.277 176.363 176.094 -0.013 0.000 1.045 245 V CA -0.424 61.866 62.300 -0.018 0.000 0.899 245 V CB 0.651 32.462 31.823 -0.021 0.000 1.006 245 V HN 0.655 nan 8.190 nan 0.000 0.470 246 L N 6.403 127.616 121.223 -0.016 0.000 2.302 246 L HA 0.375 4.715 4.340 0.000 0.000 0.285 246 L C 0.499 177.361 176.870 -0.013 0.000 1.090 246 L CA -0.213 54.624 54.840 -0.005 0.000 0.866 246 L CB 0.080 42.136 42.059 -0.006 0.000 1.244 246 L HN 0.569 nan 8.230 nan 0.000 0.435 247 K N 2.849 123.248 120.400 -0.001 0.000 2.154 247 K HA 0.328 4.648 4.320 0.000 0.000 0.264 247 K C 0.028 176.658 176.600 0.051 0.000 1.008 247 K CA -0.642 55.609 56.287 -0.058 0.000 0.937 247 K CB 0.476 32.948 32.500 -0.047 0.000 1.002 247 K HN 0.248 nan 8.250 nan 0.000 0.469 248 F N -0.282 119.653 119.950 -0.024 0.000 3.079 248 F HA -0.288 4.239 4.527 0.000 0.000 0.274 248 F C -0.253 175.520 175.800 -0.044 0.000 0.940 248 F CA 0.444 58.408 58.000 -0.060 0.000 0.932 248 F CB -1.992 36.977 39.000 -0.052 0.000 0.891 248 F HN 0.278 nan 8.300 nan 0.000 0.722 249 S N -0.503 115.232 115.700 0.058 0.000 2.566 249 S HA 0.829 5.299 4.470 0.000 0.000 0.298 249 S C -0.293 174.329 174.600 0.037 0.000 1.083 249 S CA -0.902 57.329 58.200 0.051 0.000 0.978 249 S CB 2.925 66.148 63.200 0.038 0.000 1.073 249 S HN 0.378 nan 8.310 nan 0.000 0.491 250 Q N -0.426 119.404 119.800 0.049 0.000 2.462 250 Q HA 0.704 5.044 4.340 0.000 0.000 0.285 250 Q C -1.689 174.359 176.000 0.080 0.000 1.035 250 Q CA -1.063 54.782 55.803 0.069 0.000 0.799 250 Q CB 1.096 29.874 28.738 0.066 0.000 1.452 250 Q HN 0.372 nan 8.270 nan 0.000 0.404 251 V N 2.293 122.285 119.914 0.129 0.000 2.583 251 V HA 0.117 4.237 4.120 0.000 0.000 0.287 251 V C 0.852 177.023 176.094 0.127 0.000 1.051 251 V CA 0.060 62.443 62.300 0.138 0.000 1.010 251 V CB 1.140 33.106 31.823 0.238 0.000 0.988 251 V HN 0.883 nan 8.190 nan 0.000 0.478 252 K N 2.818 123.273 120.400 0.091 0.000 2.287 252 K HA 0.255 4.575 4.320 0.000 0.000 0.199 252 K C 0.529 177.175 176.600 0.077 0.000 1.061 252 K CA 0.400 56.730 56.287 0.072 0.000 0.976 252 K CB 0.674 33.203 32.500 0.047 0.000 0.898 252 K HN 0.832 nan 8.250 nan 0.000 0.492 253 E N -0.156 120.092 120.200 0.081 0.000 2.388 253 E HA 0.246 4.596 4.350 0.000 0.000 0.280 253 E C -1.939 174.705 176.600 0.073 0.000 1.019 253 E CA -0.789 55.657 56.400 0.078 0.000 0.806 253 E CB 2.235 31.965 29.700 0.050 0.000 1.246 253 E HN -0.111 nan 8.360 nan 0.000 0.443 254 V N 2.765 122.726 119.914 0.078 0.000 2.638 254 V HA 0.539 4.659 4.120 0.000 0.000 0.306 254 V C -0.954 175.163 176.094 0.039 0.000 1.052 254 V CA -0.729 61.603 62.300 0.053 0.000 0.885 254 V CB 1.737 33.605 31.823 0.075 0.000 0.999 254 V HN 0.702 nan 8.190 nan 0.000 0.424 255 K N 2.018 122.428 120.400 0.018 0.000 2.469 255 K HA 0.779 5.099 4.320 0.000 0.000 0.254 255 K C -1.124 175.477 176.600 0.002 0.000 0.939 255 K CA -1.159 55.137 56.287 0.014 0.000 0.812 255 K CB 2.433 34.941 32.500 0.013 0.000 1.301 255 K HN 0.302 nan 8.250 nan 0.000 0.433 256 K N 2.272 122.674 120.400 0.003 0.000 2.316 256 K HA 0.138 4.458 4.320 0.000 0.000 0.289 256 K C -0.499 176.097 176.600 -0.006 0.000 1.070 256 K CA 0.041 56.326 56.287 -0.004 0.000 0.928 256 K CB 0.432 32.931 32.500 -0.001 0.000 1.039 256 K HN 0.806 nan 8.250 nan 0.000 0.480 257 T N 0.564 115.112 114.554 -0.011 0.000 2.888 257 T HA 0.276 4.626 4.350 0.000 0.000 0.283 257 T C 1.484 176.177 174.700 -0.012 0.000 1.013 257 T CA -0.715 61.379 62.100 -0.010 0.000 0.938 257 T CB 0.286 69.147 68.868 -0.012 0.000 1.298 257 T HN 0.436 nan 8.240 nan 0.000 0.580 258 L N 0.019 121.236 121.223 -0.011 0.000 2.201 258 L HA 0.092 4.432 4.340 0.000 0.000 0.212 258 L C 0.768 177.629 176.870 -0.016 0.000 1.105 258 L CA 0.809 55.642 54.840 -0.012 0.000 0.775 258 L CB -0.160 41.892 42.059 -0.010 0.000 0.913 258 L HN 0.598 nan 8.230 nan 0.000 0.440 259 S N -0.284 115.405 115.700 -0.018 0.000 2.496 259 S HA 0.604 5.074 4.470 0.000 0.000 0.221 259 S C 0.118 174.702 174.600 -0.027 0.000 1.260 259 S CA -0.066 58.121 58.200 -0.023 0.000 1.181 259 S CB 1.360 64.548 63.200 -0.021 0.000 1.136 259 S HN 0.549 nan 8.310 nan 0.000 0.467 260 G N 2.244 111.026 108.800 -0.031 0.000 2.482 260 G HA2 -0.122 3.838 3.960 0.000 0.000 0.214 260 G HA3 -0.122 3.838 3.960 0.000 0.000 0.214 260 G C -1.271 173.609 174.900 -0.034 0.000 1.271 260 G CA -0.741 44.337 45.100 -0.038 0.000 0.944 260 G HN 0.648 nan 8.290 nan 0.000 0.568 261 L N 0.058 121.256 121.223 -0.041 0.000 2.301 261 L HA 0.806 5.146 4.340 0.000 0.000 0.264 261 L C 0.011 176.860 176.870 -0.036 0.000 1.016 261 L CA -0.785 54.032 54.840 -0.038 0.000 0.821 261 L CB 2.251 44.279 42.059 -0.051 0.000 1.346 261 L HN 0.806 nan 8.230 nan 0.000 0.429 262 E N 0.816 120.999 120.200 -0.027 0.000 2.218 262 E HA 0.480 4.830 4.350 0.000 0.000 0.263 262 E C -1.770 174.817 176.600 -0.021 0.000 0.879 262 E CA -0.584 55.802 56.400 -0.023 0.000 0.762 262 E CB 2.098 31.790 29.700 -0.014 0.000 1.166 262 E HN 0.298 nan 8.360 nan 0.000 0.415 263 V N 3.517 123.413 119.914 -0.030 0.000 2.370 263 V HA 0.297 4.417 4.120 0.000 0.000 0.279 263 V C -0.206 175.882 176.094 -0.010 0.000 1.029 263 V CA -0.634 61.650 62.300 -0.028 0.000 0.870 263 V CB 1.533 33.319 31.823 -0.061 0.000 0.984 263 V HN 0.640 nan 8.190 nan 0.000 0.451 264 S N 7.220 122.925 115.700 0.008 0.000 2.438 264 S HA 0.718 5.188 4.470 0.000 0.000 0.293 264 S C -0.193 174.421 174.600 0.023 0.000 1.141 264 S CA -0.618 57.591 58.200 0.014 0.000 1.080 264 S CB 0.795 64.007 63.200 0.020 0.000 0.978 264 S HN 0.788 nan 8.310 nan 0.000 0.479 265 M N 1.463 121.074 119.600 0.018 0.000 2.662 265 M HA 0.818 5.298 4.480 0.000 0.000 0.310 265 M C -1.459 174.857 176.300 0.026 0.000 1.204 265 M CA -1.005 54.311 55.300 0.026 0.000 0.891 265 M CB 1.543 34.154 32.600 0.019 0.000 1.732 265 M HN 0.169 nan 8.290 nan 0.000 0.467 266 V N 1.344 121.278 119.914 0.033 0.000 2.409 266 V HA 0.472 4.592 4.120 0.000 0.000 0.291 266 V C -0.410 175.707 176.094 0.038 0.000 1.020 266 V CA -0.390 61.928 62.300 0.030 0.000 0.848 266 V CB 1.661 33.501 31.823 0.029 0.000 0.990 266 V HN 0.998 nan 8.190 nan 0.000 0.430 267 T N 4.387 118.964 114.554 0.037 0.000 2.767 267 T HA 0.644 4.994 4.350 0.000 0.000 0.284 267 T C 0.145 174.869 174.700 0.041 0.000 0.973 267 T CA -0.219 61.915 62.100 0.057 0.000 0.996 267 T CB 1.394 70.294 68.868 0.054 0.000 0.927 267 T HN 0.855 nan 8.240 nan 0.000 0.456 268 A N 3.750 126.603 122.820 0.055 0.000 3.030 268 A HA 0.586 4.906 4.320 0.000 0.000 0.335 268 A C -0.027 177.484 177.584 -0.122 0.000 1.089 268 A CA -0.574 51.455 52.037 -0.014 0.000 0.807 268 A CB 0.204 19.199 19.000 -0.007 0.000 1.099 268 A HN 0.674 nan 8.150 nan 0.000 0.474 269 V N 2.641 122.441 119.914 -0.189 0.000 2.572 269 V HA 0.155 4.275 4.120 0.000 0.000 0.291 269 V C -2.028 173.800 176.094 -0.443 0.000 1.039 269 V CA -1.013 60.993 62.300 -0.490 0.000 1.055 269 V CB 0.836 32.508 31.823 -0.252 0.000 0.969 269 V HN 0.638 nan 8.190 nan 0.000 0.482 270 P HA 0.214 nan 4.420 nan 0.000 0.264 270 P C 0.818 177.991 177.300 -0.212 0.000 1.193 270 P CA 1.331 64.230 63.100 -0.336 0.000 0.763 270 P CB 0.497 31.997 31.700 -0.334 0.000 0.810 271 G N 2.000 110.719 108.800 -0.135 0.000 2.141 271 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 271 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 271 G C 0.143 174.996 174.900 -0.079 0.000 0.982 271 G CA -0.357 44.689 45.100 -0.090 0.000 0.662 271 G HN 0.580 nan 8.290 nan 0.000 0.527 272 R N -1.407 119.039 120.500 -0.090 0.000 2.831 272 R HA 0.723 5.063 4.340 0.000 0.000 0.266 272 R C -0.269 175.996 176.300 -0.059 0.000 1.051 272 R CA -1.075 54.985 56.100 -0.067 0.000 0.943 272 R CB 1.057 31.316 30.300 -0.069 0.000 1.228 272 R HN 0.103 nan 8.270 nan 0.000 0.467 273 L N 2.834 124.032 121.223 -0.041 0.000 2.350 273 L HA 0.397 4.737 4.340 0.000 0.000 0.275 273 L C -1.782 175.070 176.870 -0.029 0.000 1.099 273 L CA -1.919 52.902 54.840 -0.032 0.000 0.808 273 L CB 0.757 42.803 42.059 -0.022 0.000 1.149 273 L HN 0.333 nan 8.230 nan 0.000 0.442 274 P HA 0.007 nan 4.420 nan 0.000 0.266 274 P C -0.879 176.417 177.300 -0.006 0.000 1.195 274 P CA 0.036 63.127 63.100 -0.014 0.000 0.768 274 P CB 1.511 33.206 31.700 -0.009 0.000 0.838 275 V N 4.594 124.508 119.914 0.001 0.000 2.588 275 V HA 0.426 4.546 4.120 0.000 0.000 0.304 275 V C -0.537 175.563 176.094 0.009 0.000 1.042 275 V CA -0.984 61.318 62.300 0.003 0.000 0.877 275 V CB 1.884 33.709 31.823 0.003 0.000 0.996 275 V HN 0.448 nan 8.190 nan 0.000 0.425 276 M N 4.996 124.600 119.600 0.008 0.000 2.209 276 M HA 0.497 4.977 4.480 0.000 0.000 0.355 276 M C -0.370 175.935 176.300 0.008 0.000 1.171 276 M CA 0.133 55.439 55.300 0.010 0.000 1.069 276 M CB 1.422 34.027 32.600 0.009 0.000 1.622 276 M HN 0.840 nan 8.290 nan 0.000 0.459 277 T N 3.760 118.319 114.554 0.009 0.000 2.907 277 T HA 0.623 4.973 4.350 0.000 0.000 0.292 277 T C -0.953 173.748 174.700 0.003 0.000 1.043 277 T CA -0.638 61.465 62.100 0.005 0.000 1.003 277 T CB 2.023 70.894 68.868 0.005 0.000 1.084 277 T HN 0.555 nan 8.240 nan 0.000 0.483 278 M N 2.358 121.957 119.600 -0.001 0.000 2.311 278 M HA 0.572 5.053 4.480 0.000 0.000 0.325 278 M C -1.338 174.956 176.300 -0.010 0.000 1.061 278 M CA -0.660 54.637 55.300 -0.004 0.000 0.957 278 M CB 0.963 33.561 32.600 -0.004 0.000 1.646 278 M HN 0.476 nan 8.290 nan 0.000 0.434 279 I N 7.080 127.640 120.570 -0.017 0.000 2.354 279 I HA 0.462 4.632 4.170 0.000 0.000 0.286 279 I C -2.302 173.798 176.117 -0.028 0.000 1.007 279 I CA -1.570 59.716 61.300 -0.024 0.000 1.167 279 I CB 1.298 39.278 38.000 -0.034 0.000 1.320 279 I HN 0.446 nan 8.210 nan 0.000 0.458 280 P HA 0.314 nan 4.420 nan 0.000 0.287 280 P C -0.940 176.343 177.300 -0.029 0.000 1.292 280 P CA -0.266 62.820 63.100 -0.024 0.000 0.879 280 P CB 1.310 32.999 31.700 -0.018 0.000 1.214 281 D N -1.999 118.383 120.400 -0.030 0.000 2.723 281 D HA -0.101 4.539 4.640 0.000 0.000 0.236 281 D C -0.288 175.987 176.300 -0.042 0.000 1.138 281 D CA 0.653 54.634 54.000 -0.033 0.000 0.676 281 D CB -1.985 38.798 40.800 -0.028 0.000 1.069 281 D HN 0.070 nan 8.370 nan 0.000 0.430 282 V N 0.984 120.868 119.914 -0.050 0.000 2.461 282 V HA 0.134 4.254 4.120 0.000 0.000 0.275 282 V C 1.000 177.053 176.094 -0.069 0.000 1.047 282 V CA -0.268 61.994 62.300 -0.064 0.000 0.955 282 V CB 1.753 33.530 31.823 -0.077 0.000 0.988 282 V HN 0.045 nan 8.190 nan 0.000 0.471 286 L N 4.896 125.921 121.223 -0.331 0.000 2.298 286 L HA 0.597 4.937 4.340 0.000 0.000 0.284 286 L C -1.214 175.523 176.870 -0.222 0.000 1.013 286 L CA -0.261 54.444 54.840 -0.224 0.000 0.824 286 L CB 0.980 42.978 42.059 -0.102 0.000 1.221 286 L HN 0.770 nan 8.230 nan 0.000 0.418 287 W N 4.937 126.219 121.300 -0.030 0.000 2.345 287 W HA 0.510 5.170 4.660 0.000 0.000 0.308 287 W C 0.384 176.875 176.519 -0.048 0.000 1.273 287 W CA -0.636 56.689 57.345 -0.034 0.000 1.243 287 W CB 1.275 30.718 29.460 -0.027 0.000 1.260 287 W HN 0.587 nan 8.180 nan 0.000 0.509 288 A N 5.212 128.142 122.820 0.184 0.000 3.253 288 A HA 0.275 4.595 4.320 0.000 0.000 0.290 288 A C 0.497 178.118 177.584 0.062 0.000 0.950 288 A CA -0.440 51.631 52.037 0.057 0.000 0.986 288 A CB -0.664 18.314 19.000 -0.035 0.000 1.104 288 A HN 0.797 nan 8.150 nan 0.000 0.481 289 I N -3.767 116.863 120.570 0.100 0.000 3.783 289 I HA 0.609 4.779 4.170 0.000 0.000 0.310 289 I C 0.680 176.821 176.117 0.039 0.000 1.274 289 I CA 0.302 61.645 61.300 0.071 0.000 1.294 289 I CB 0.610 38.652 38.000 0.071 0.000 1.051 289 I HN 0.391 nan 8.210 nan 0.000 0.435 290 G N 1.145 109.964 108.800 0.031 0.000 2.320 290 G HA2 0.348 4.308 3.960 0.000 0.000 0.297 290 G HA3 0.348 4.308 3.960 0.000 0.000 0.297 290 G C -1.745 173.177 174.900 0.037 0.000 1.344 290 G CA -1.014 44.109 45.100 0.037 0.000 0.851 290 G HN 0.055 nan 8.290 nan 0.000 0.567 291 R N -0.707 119.829 120.500 0.060 0.000 2.599 291 R HA 0.728 5.068 4.340 0.000 0.000 0.295 291 R C -0.958 175.379 176.300 0.062 0.000 0.963 291 R CA -0.787 55.352 56.100 0.065 0.000 0.883 291 R CB 1.980 32.338 30.300 0.097 0.000 1.171 291 R HN 0.862 nan 8.270 nan 0.000 0.450 292 V N 3.857 123.787 119.914 0.028 0.000 2.513 292 V HA 0.542 4.662 4.120 0.000 0.000 0.299 292 V C -2.197 173.891 176.094 -0.009 0.000 1.035 292 V CA -2.531 59.758 62.300 -0.019 0.000 0.889 292 V CB 2.218 34.019 31.823 -0.036 0.000 0.988 292 V HN 0.591 nan 8.190 nan 0.000 0.440 293 P HA 0.117 nan 4.420 nan 0.000 0.271 293 P C -0.823 176.483 177.300 0.010 0.000 1.218 293 P CA -0.214 62.886 63.100 -0.000 0.000 0.780 293 P CB 0.554 32.224 31.700 -0.050 0.000 0.901 294 N N 1.770 120.499 118.700 0.049 0.000 2.868 294 N HA 0.097 4.837 4.740 0.000 0.000 0.252 294 N C 0.602 176.156 175.510 0.072 0.000 1.130 294 N CA 0.203 53.288 53.050 0.058 0.000 1.026 294 N CB -0.162 38.367 38.487 0.069 0.000 1.335 294 N HN 0.454 nan 8.380 nan 0.000 0.516 295 T N -2.482 112.110 114.554 0.063 0.000 3.080 295 T HA 0.115 4.465 4.350 0.000 0.000 0.280 295 T C 1.448 176.198 174.700 0.083 0.000 0.926 295 T CA -0.277 61.871 62.100 0.080 0.000 0.883 295 T CB 0.322 69.229 68.868 0.065 0.000 1.194 295 T HN 0.124 nan 8.240 nan 0.000 0.541 296 K N 1.813 122.252 120.400 0.065 0.000 2.063 296 K HA -0.123 4.197 4.320 0.000 0.000 0.208 296 K C 0.485 177.137 176.600 0.086 0.000 1.048 296 K CA 1.671 57.994 56.287 0.059 0.000 0.928 296 K CB -0.265 32.257 32.500 0.037 0.000 0.713 296 K HN 0.372 nan 8.250 nan 0.000 0.442 297 D N 0.668 121.140 120.400 0.121 0.000 2.395 297 D HA 0.038 4.678 4.640 0.000 0.000 0.226 297 D C 1.168 177.622 176.300 0.258 0.000 1.146 297 D CA 0.069 54.171 54.000 0.170 0.000 0.830 297 D CB 0.364 41.230 40.800 0.110 0.000 0.958 297 D HN 0.232 nan 8.370 nan 0.000 0.501 298 L N -0.237 121.101 121.223 0.192 0.000 2.477 298 L HA -0.001 4.339 4.340 0.000 0.000 0.220 298 L C 0.591 177.624 176.870 0.272 0.000 1.106 298 L CA 0.160 55.115 54.840 0.191 0.000 0.851 298 L CB 0.050 42.247 42.059 0.230 0.000 0.994 298 L HN -0.141 nan 8.230 nan 0.000 0.462 299 S N -0.097 115.724 115.700 0.202 0.000 3.749 299 S HA -0.172 4.298 4.470 0.000 0.000 0.348 299 S C 1.213 175.914 174.600 0.169 0.000 1.045 299 S CA 0.216 58.519 58.200 0.172 0.000 1.051 299 S CB -1.780 61.525 63.200 0.176 0.000 0.898 299 S HN 0.330 nan 8.310 nan 0.000 0.472 300 L N 1.483 122.785 121.223 0.131 0.000 2.081 300 L HA -0.230 4.110 4.340 0.000 0.000 0.212 300 L C 2.579 179.412 176.870 -0.062 0.000 1.080 300 L CA 2.010 56.846 54.840 -0.006 0.000 0.754 300 L CB -0.627 41.438 42.059 0.009 0.000 0.893 300 L HN 0.740 nan 8.230 nan 0.000 0.433 301 N N 0.568 119.263 118.700 -0.007 0.000 2.348 301 N HA -0.249 4.491 4.740 0.000 0.000 0.185 301 N C 1.494 176.992 175.510 -0.020 0.000 1.019 301 N CA 1.219 54.260 53.050 -0.014 0.000 0.880 301 N CB -0.278 38.213 38.487 0.007 0.000 0.965 301 N HN 0.442 nan 8.380 nan 0.000 0.437 302 K N 0.203 120.598 120.400 -0.007 0.000 2.283 302 K HA 0.114 4.434 4.320 0.000 0.000 0.202 302 K C 1.590 178.164 176.600 -0.043 0.000 1.048 302 K CA 0.647 56.933 56.287 -0.000 0.000 0.948 302 K CB 0.138 32.669 32.500 0.051 0.000 0.742 302 K HN 0.235 nan 8.250 nan 0.000 0.458 303 L N -1.052 120.102 121.223 -0.114 0.000 2.766 303 L HA 0.216 4.556 4.340 0.000 0.000 0.242 303 L C 0.668 177.460 176.870 -0.130 0.000 1.136 303 L CA -0.058 54.691 54.840 -0.152 0.000 0.933 303 L CB 0.847 42.726 42.059 -0.299 0.000 1.241 303 L HN 0.271 nan 8.230 nan 0.000 0.522 304 G N 1.780 110.518 108.800 -0.104 0.000 2.225 304 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 304 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 304 G C 0.054 174.900 174.900 -0.090 0.000 1.060 304 G CA -0.152 44.901 45.100 -0.077 0.000 0.833 304 G HN 0.271 nan 8.290 nan 0.000 0.498 305 I N 0.381 120.878 120.570 -0.121 0.000 2.496 305 I HA 0.147 4.317 4.170 0.000 0.000 0.285 305 I C 1.180 177.262 176.117 -0.059 0.000 1.080 305 I CA -0.149 61.083 61.300 -0.114 0.000 1.404 305 I CB 0.921 38.819 38.000 -0.171 0.000 1.403 305 I HN 0.219 nan 8.210 nan 0.000 0.539 306 Q N 4.572 124.349 119.800 -0.040 0.000 2.332 306 Q HA 0.240 4.580 4.340 0.000 0.000 0.263 306 Q C -0.283 175.719 176.000 0.002 0.000 0.979 306 Q CA 0.130 55.923 55.803 -0.016 0.000 0.885 306 Q CB 1.014 29.745 28.738 -0.011 0.000 1.218 306 Q HN 0.764 nan 8.270 nan 0.000 0.405 307 T N -1.120 113.441 114.554 0.011 0.000 2.896 307 T HA 0.403 4.753 4.350 0.000 0.000 0.297 307 T C -0.685 174.035 174.700 0.033 0.000 1.108 307 T CA -1.153 60.965 62.100 0.031 0.000 1.004 307 T CB 1.507 70.389 68.868 0.024 0.000 1.159 307 T HN 0.565 nan 8.240 nan 0.000 0.499 308 D N -0.006 120.428 120.400 0.057 0.000 2.478 308 D HA 0.210 4.850 4.640 0.000 0.000 0.274 308 D C 0.795 177.112 176.300 0.028 0.000 1.234 308 D CA -0.473 53.558 54.000 0.052 0.000 1.069 308 D CB 0.087 40.942 40.800 0.092 0.000 1.113 308 D HN 0.589 nan 8.370 nan 0.000 0.571 309 D N -1.182 119.233 120.400 0.024 0.000 2.348 309 D HA -0.135 4.505 4.640 0.000 0.000 0.216 309 D C 0.983 177.273 176.300 -0.017 0.000 0.970 309 D CA 0.729 54.732 54.000 0.004 0.000 0.889 309 D CB -0.138 40.666 40.800 0.005 0.000 0.912 309 D HN 0.158 nan 8.370 nan 0.000 0.524 310 K N -0.370 120.013 120.400 -0.029 0.000 2.426 310 K HA 0.229 4.549 4.320 0.000 0.000 0.193 310 K C 1.521 177.983 176.600 -0.230 0.000 1.028 310 K CA 0.670 56.883 56.287 -0.123 0.000 1.047 310 K CB 0.514 32.927 32.500 -0.144 0.000 0.821 310 K HN 0.364 nan 8.250 nan 0.000 0.513 311 G N 1.419 110.135 108.800 -0.139 0.000 2.176 311 G HA2 -0.245 3.715 3.960 0.000 0.000 0.232 311 G HA3 -0.245 3.715 3.960 0.000 0.000 0.232 311 G C -0.256 174.592 174.900 -0.088 0.000 0.986 311 G CA -0.028 45.006 45.100 -0.109 0.000 0.643 311 G HN 0.494 nan 8.290 nan 0.000 0.522 312 H N -0.165 118.918 119.070 0.022 0.000 2.707 312 H HA 0.510 5.066 4.556 0.000 0.000 0.359 312 H C 1.030 176.369 175.328 0.020 0.000 1.113 312 H CA 0.029 56.091 56.048 0.023 0.000 1.422 312 H CB 0.854 30.625 29.762 0.015 0.000 1.443 312 H HN 0.268 nan 8.280 nan 0.000 0.591 313 I N 3.678 124.346 120.570 0.162 0.000 2.441 313 I HA 0.006 4.176 4.170 0.000 0.000 0.287 313 I C -0.046 176.114 176.117 0.072 0.000 1.049 313 I CA -0.236 61.120 61.300 0.093 0.000 1.381 313 I CB 0.576 38.628 38.000 0.087 0.000 1.409 313 I HN 0.352 nan 8.210 nan 0.000 0.523 314 I N 7.362 127.959 120.570 0.044 0.000 2.395 314 I HA 0.308 4.478 4.170 0.000 0.000 0.289 314 I C 0.176 176.305 176.117 0.021 0.000 1.023 314 I CA -0.203 61.111 61.300 0.023 0.000 1.350 314 I CB 1.020 39.028 38.000 0.013 0.000 1.409 314 I HN 0.274 nan 8.210 nan 0.000 0.507 315 V N 2.734 122.656 119.914 0.013 0.000 3.078 315 V HA 0.672 4.792 4.120 0.000 0.000 0.311 315 V C -0.581 175.524 176.094 0.019 0.000 1.138 315 V CA -0.961 61.360 62.300 0.035 0.000 1.007 315 V CB 2.140 34.000 31.823 0.061 0.000 1.045 315 V HN 0.729 nan 8.190 nan 0.000 0.432 316 D N 1.176 121.610 120.400 0.057 0.000 2.469 316 D HA 0.172 4.813 4.640 0.000 0.000 0.278 316 D C 1.082 177.385 176.300 0.006 0.000 1.231 316 D CA 0.221 54.246 54.000 0.043 0.000 1.075 316 D CB 0.350 41.213 40.800 0.106 0.000 1.121 316 D HN 0.840 nan 8.370 nan 0.000 0.571 317 E N -0.901 119.250 120.200 -0.082 0.000 2.338 317 E HA -0.150 4.200 4.350 0.000 0.000 0.197 317 E C 0.728 177.139 176.600 -0.314 0.000 1.007 317 E CA 0.769 57.023 56.400 -0.242 0.000 0.849 317 E CB -0.525 28.928 29.700 -0.413 0.000 0.774 317 E HN 0.381 nan 8.360 nan 0.000 0.506 318 F N 0.985 120.990 119.950 0.092 0.000 2.641 318 F HA 0.221 4.748 4.527 0.000 0.000 0.302 318 F C 0.368 176.249 175.800 0.134 0.000 1.098 318 F CA -0.274 57.785 58.000 0.098 0.000 1.318 318 F CB 0.564 39.614 39.000 0.083 0.000 1.035 318 F HN -0.174 nan 8.300 nan 0.000 0.551 319 Q N -1.097 118.857 119.800 0.257 0.000 2.424 319 Q HA -0.218 4.122 4.340 0.000 0.000 0.234 319 Q C -0.765 175.426 176.000 0.319 0.000 0.748 319 Q CA 0.469 56.423 55.803 0.251 0.000 1.286 319 Q CB -2.398 26.488 28.738 0.247 0.000 1.494 319 Q HN 0.399 nan 8.270 nan 0.000 0.683 320 N N 1.795 120.683 118.700 0.313 0.000 2.530 320 N HA 0.199 4.939 4.740 0.000 0.000 0.273 320 N C 0.872 176.439 175.510 0.094 0.000 1.173 320 N CA 0.803 53.992 53.050 0.230 0.000 0.967 320 N CB 1.024 39.631 38.487 0.201 0.000 1.109 320 N HN 0.383 nan 8.380 nan 0.000 0.453 321 T N -1.400 113.152 114.554 -0.003 0.000 2.865 321 T HA 0.122 4.472 4.350 0.000 0.000 0.302 321 T C 1.291 175.971 174.700 -0.033 0.000 1.078 321 T CA -0.595 61.493 62.100 -0.020 0.000 0.942 321 T CB 0.330 69.163 68.868 -0.059 0.000 1.387 321 T HN 0.537 nan 8.240 nan 0.000 0.557 322 N N -0.489 118.186 118.700 -0.041 0.000 2.467 322 N HA 0.017 4.757 4.740 0.000 0.000 0.184 322 N C -0.081 175.393 175.510 -0.059 0.000 1.106 322 N CA -0.015 53.013 53.050 -0.037 0.000 0.892 322 N CB -0.270 38.198 38.487 -0.031 0.000 0.969 322 N HN 0.370 nan 8.380 nan 0.000 0.454 323 V N 1.239 121.096 119.914 -0.094 0.000 2.435 323 V HA 0.215 4.335 4.120 0.000 0.000 0.290 323 V C 0.282 176.294 176.094 -0.137 0.000 1.030 323 V CA -1.028 61.204 62.300 -0.113 0.000 0.881 323 V CB 1.637 33.371 31.823 -0.148 0.000 0.983 323 V HN 0.029 nan 8.190 nan 0.000 0.445 324 K N 2.822 123.160 120.400 -0.102 0.000 2.412 324 K HA 0.426 4.746 4.320 0.000 0.000 0.281 324 K C 1.185 177.701 176.600 -0.139 0.000 1.027 324 K CA 0.931 57.157 56.287 -0.101 0.000 0.989 324 K CB 0.524 32.996 32.500 -0.046 0.000 0.935 324 K HN 1.122 nan 8.250 nan 0.000 0.475 325 G N 2.472 111.155 108.800 -0.195 0.000 2.176 325 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 325 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 325 G C 0.026 174.714 174.900 -0.353 0.000 0.979 325 G CA -0.288 44.714 45.100 -0.163 0.000 0.641 325 G HN 0.538 nan 8.290 nan 0.000 0.530 326 I N 0.275 120.472 120.570 -0.621 0.000 2.466 326 I HA 0.614 4.784 4.170 0.000 0.000 0.289 326 I C -0.246 175.461 176.117 -0.684 0.000 1.026 326 I CA -1.199 59.823 61.300 -0.463 0.000 1.078 326 I CB 1.478 39.355 38.000 -0.206 0.000 1.249 326 I HN 0.045 nan 8.210 nan 0.000 0.429 327 Y N 3.956 124.342 120.300 0.144 0.000 2.662 327 Y HA 0.876 5.426 4.550 0.000 0.000 0.335 327 Y C 0.018 175.992 175.900 0.123 0.000 1.066 327 Y CA -1.200 56.981 58.100 0.135 0.000 1.116 327 Y CB 1.834 40.394 38.460 0.166 0.000 1.308 327 Y HN 0.554 nan 8.280 nan 0.000 0.502 328 A N 0.673 123.657 122.820 0.272 0.000 2.517 328 A HA 0.824 5.144 4.320 0.000 0.000 0.297 328 A C -1.495 176.193 177.584 0.173 0.000 1.050 328 A CA -0.518 51.632 52.037 0.187 0.000 0.694 328 A CB 1.155 20.236 19.000 0.135 0.000 1.277 328 A HN 1.198 nan 8.150 nan 0.000 0.400 329 V N -0.830 119.172 119.914 0.145 0.000 3.181 329 V HA 1.021 5.141 4.120 0.000 0.000 0.308 329 V C 0.463 176.622 176.094 0.108 0.000 1.214 329 V CA 0.130 62.511 62.300 0.135 0.000 1.053 329 V CB 0.902 32.804 31.823 0.132 0.000 1.069 329 V HN 2.976 nan 8.190 nan 0.000 0.441 330 G N 1.549 110.414 108.800 0.109 0.000 2.615 330 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 330 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 330 G C -0.043 174.910 174.900 0.088 0.000 1.339 330 G CA 0.584 45.737 45.100 0.090 0.000 0.884 330 G HN 1.092 nan 8.290 nan 0.000 0.559 331 D N -0.744 119.707 120.400 0.085 0.000 2.190 331 D HA -0.061 4.579 4.640 0.000 0.000 0.200 331 D C 2.480 178.857 176.300 0.128 0.000 0.992 331 D CA 1.379 55.437 54.000 0.097 0.000 0.854 331 D CB -0.202 40.658 40.800 0.099 0.000 0.936 331 D HN 0.538 nan 8.370 nan 0.000 0.462 332 V N -0.163 119.826 119.914 0.125 0.000 2.688 332 V HA -0.235 3.885 4.120 0.000 0.000 0.256 332 V C 1.813 178.020 176.094 0.189 0.000 1.084 332 V CA 1.328 63.723 62.300 0.159 0.000 1.103 332 V CB -0.245 31.650 31.823 0.120 0.000 0.688 332 V HN 0.333 nan 8.190 nan 0.000 0.480 333 C N 0.218 119.578 119.300 0.100 0.000 2.594 333 C HA 0.412 4.872 4.460 0.000 0.000 0.265 333 C C 2.079 176.963 174.990 -0.177 0.000 1.351 333 C CA 0.215 59.244 59.018 0.018 0.000 1.744 333 C CB -0.898 26.846 27.740 0.007 0.000 1.890 333 C HN 0.842 nan 8.230 nan 0.000 0.551 334 G N 1.604 110.270 108.800 -0.224 0.000 2.168 334 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 334 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 334 G C -0.051 174.671 174.900 -0.298 0.000 0.977 334 G CA 0.830 45.598 45.100 -0.554 0.000 0.659 334 G HN 0.720 nan 8.290 nan 0.000 0.533 335 K N -1.478 118.821 120.400 -0.169 0.000 2.270 335 K HA 0.796 5.116 4.320 0.000 0.000 0.255 335 K C 0.499 177.097 176.600 -0.002 0.000 0.936 335 K CA -0.260 55.951 56.287 -0.126 0.000 0.809 335 K CB 2.139 34.498 32.500 -0.234 0.000 1.131 335 K HN 1.672 nan 8.250 nan 0.000 0.427 336 A N 3.354 126.191 122.820 0.028 0.000 2.251 336 A HA -0.135 4.186 4.320 0.000 0.000 0.283 336 A C -0.105 177.526 177.584 0.078 0.000 1.415 336 A CA 0.255 52.340 52.037 0.080 0.000 0.742 336 A CB -1.965 17.150 19.000 0.192 0.000 1.151 336 A HN 0.746 nan 8.150 nan 0.000 0.354 337 L N 1.153 122.415 121.223 0.065 0.000 2.400 337 L HA 0.306 4.646 4.340 0.000 0.000 0.262 337 L C 0.234 177.152 176.870 0.079 0.000 1.309 337 L CA 0.370 55.261 54.840 0.085 0.000 1.186 337 L CB -0.709 41.420 42.059 0.116 0.000 1.375 337 L HN 0.559 nan 8.230 nan 0.000 0.433 338 L N 0.039 121.295 121.223 0.054 0.000 2.371 338 L HA 0.366 4.706 4.340 0.000 0.000 0.262 338 L C 1.238 178.127 176.870 0.032 0.000 1.006 338 L CA -0.478 54.380 54.840 0.030 0.000 0.818 338 L CB 2.177 44.230 42.059 -0.010 0.000 1.354 338 L HN 0.060 nan 8.230 nan 0.000 0.415 339 T N 0.897 115.468 114.554 0.029 0.000 2.674 339 T HA -0.071 4.279 4.350 0.000 0.000 0.265 339 T C -1.105 173.598 174.700 0.006 0.000 1.039 339 T CA 1.814 63.924 62.100 0.016 0.000 1.150 339 T CB -0.494 68.381 68.868 0.011 0.000 0.864 339 T HN 0.466 nan 8.240 nan 0.000 0.427 340 P HA 0.003 nan 4.420 nan 0.000 0.220 340 P C 1.468 178.752 177.300 -0.027 0.000 1.148 340 P CA 0.533 63.626 63.100 -0.011 0.000 0.803 340 P CB -0.114 31.577 31.700 -0.015 0.000 0.782 341 V N 0.100 119.999 119.914 -0.025 0.000 2.379 341 V HA -0.207 3.913 4.120 0.000 0.000 0.245 341 V C 2.452 178.538 176.094 -0.013 0.000 1.044 341 V CA 2.145 64.417 62.300 -0.047 0.000 1.036 341 V CB -1.693 30.128 31.823 -0.004 0.000 0.664 341 V HN 0.096 nan 8.190 nan 0.000 0.453 342 A N -0.021 122.814 122.820 0.024 0.000 1.902 342 A HA -0.169 4.151 4.320 0.000 0.000 0.217 342 A C 2.198 179.797 177.584 0.025 0.000 1.181 342 A CA 1.885 53.947 52.037 0.040 0.000 0.623 342 A CB -0.523 18.500 19.000 0.038 0.000 0.818 342 A HN 0.490 nan 8.150 nan 0.000 0.443 343 I N -0.371 120.204 120.570 0.009 0.000 2.113 343 I HA -0.293 3.877 4.170 0.000 0.000 0.238 343 I C 3.038 179.160 176.117 0.008 0.000 1.070 343 I CA 1.202 62.507 61.300 0.009 0.000 1.332 343 I CB -0.444 37.559 38.000 0.005 0.000 1.044 343 I HN 0.361 nan 8.210 nan 0.000 0.402 344 A N 0.662 123.472 122.820 -0.017 0.000 1.908 344 A HA -0.203 4.117 4.320 0.000 0.000 0.218 344 A C 2.497 180.065 177.584 -0.027 0.000 1.181 344 A CA 2.034 54.051 52.037 -0.033 0.000 0.627 344 A CB -0.911 18.042 19.000 -0.078 0.000 0.818 344 A HN 0.475 nan 8.150 nan 0.000 0.445 345 A N -0.658 122.142 122.820 -0.034 0.000 1.930 345 A HA 0.158 4.478 4.320 0.000 0.000 0.217 345 A C 2.365 179.982 177.584 0.055 0.000 1.175 345 A CA 1.827 53.870 52.037 0.010 0.000 0.627 345 A CB -1.239 17.801 19.000 0.066 0.000 0.815 345 A HN 0.712 nan 8.150 nan 0.000 0.443 346 G N -0.593 108.241 108.800 0.057 0.000 2.402 346 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 346 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 346 G C 1.788 176.731 174.900 0.073 0.000 1.162 346 G CA 0.788 45.934 45.100 0.077 0.000 0.777 346 G HN 0.554 nan 8.290 nan 0.000 0.539 347 R N 0.093 120.632 120.500 0.066 0.000 2.073 347 R HA 0.048 4.389 4.340 0.000 0.000 0.229 347 R C 2.570 178.960 176.300 0.149 0.000 1.120 347 R CA 0.916 57.072 56.100 0.093 0.000 0.967 347 R CB -0.145 30.219 30.300 0.106 0.000 0.862 347 R HN 0.097 nan 8.270 nan 0.000 0.436 348 K N 0.857 121.321 120.400 0.108 0.000 2.103 348 K HA -0.149 4.171 4.320 0.000 0.000 0.207 348 K C 2.041 178.685 176.600 0.074 0.000 1.048 348 K CA 0.871 57.220 56.287 0.104 0.000 0.930 348 K CB -0.354 32.175 32.500 0.048 0.000 0.716 348 K HN 0.106 nan 8.250 nan 0.000 0.444 349 L N 1.033 122.273 121.223 0.029 0.000 2.056 349 L HA -0.058 4.282 4.340 0.000 0.000 0.207 349 L C 2.190 178.947 176.870 -0.189 0.000 1.078 349 L CA 1.849 56.648 54.840 -0.069 0.000 0.749 349 L CB -0.816 41.214 42.059 -0.048 0.000 0.901 349 L HN 0.119 nan 8.230 nan 0.000 0.433 350 A N -1.300 121.446 122.820 -0.124 0.000 1.908 350 A HA -0.257 4.063 4.320 0.000 0.000 0.218 350 A C 2.238 179.676 177.584 -0.243 0.000 1.181 350 A CA 1.830 53.757 52.037 -0.185 0.000 0.627 350 A CB -1.009 17.903 19.000 -0.146 0.000 0.818 350 A HN 0.681 nan 8.150 nan 0.000 0.445 351 H N -1.067 117.935 119.070 -0.113 0.000 2.389 351 H HA -0.086 4.470 4.556 0.000 0.000 0.299 351 H C 2.307 177.515 175.328 -0.198 0.000 1.081 351 H CA 1.718 57.696 56.048 -0.117 0.000 1.345 351 H CB -0.095 29.629 29.762 -0.063 0.000 1.393 351 H HN 0.578 nan 8.280 nan 0.000 0.520 352 R N 0.859 121.293 120.500 -0.110 0.000 2.066 352 R HA -0.064 4.276 4.340 0.000 0.000 0.232 352 R C 2.297 178.345 176.300 -0.420 0.000 1.131 352 R CA 0.899 56.882 56.100 -0.194 0.000 0.955 352 R CB -0.068 30.146 30.300 -0.143 0.000 0.851 352 R HN 0.201 nan 8.270 nan 0.000 0.432 353 L N -0.802 120.021 121.223 -0.667 0.000 2.131 353 L HA 0.003 4.343 4.340 0.000 0.000 0.206 353 L C 1.520 177.536 176.870 -1.423 0.000 1.087 353 L CA 0.807 54.971 54.840 -1.127 0.000 0.767 353 L CB -0.118 40.929 42.059 -1.686 0.000 0.917 353 L HN 0.167 nan 8.230 nan 0.000 0.441 354 F N -1.011 118.524 119.950 -0.691 0.000 2.717 354 F HA 0.098 4.625 4.527 0.000 0.000 0.297 354 F C 2.124 177.550 175.800 -0.623 0.000 1.113 354 F CA 0.067 57.667 58.000 -0.667 0.000 1.319 354 F CB 0.144 38.860 39.000 -0.475 0.000 1.097 354 F HN -0.019 nan 8.300 nan 0.000 0.595 355 E N -1.082 118.897 120.200 -0.369 0.000 2.526 355 E HA 0.028 4.378 4.350 0.000 0.000 0.208 355 E C -0.298 176.269 176.600 -0.055 0.000 0.997 355 E CA -0.012 56.321 56.400 -0.111 0.000 0.961 355 E CB 0.089 29.833 29.700 0.073 0.000 1.030 355 E HN 0.295 nan 8.360 nan 0.000 0.483 356 Y N -0.412 119.861 120.300 -0.045 0.000 3.825 356 Y HA -0.277 4.273 4.550 0.000 0.000 0.221 356 Y C -0.420 175.455 175.900 -0.041 0.000 1.195 356 Y CA 0.726 58.791 58.100 -0.058 0.000 1.699 356 Y CB -2.135 36.304 38.460 -0.034 0.000 1.531 356 Y HN 0.021 nan 8.280 nan 0.000 0.640 357 K N 1.623 122.028 120.400 0.007 0.000 2.184 357 K HA 0.129 4.449 4.320 0.000 0.000 0.259 357 K C 1.031 177.624 176.600 -0.011 0.000 1.119 357 K CA 0.193 56.493 56.287 0.022 0.000 0.991 357 K CB 0.227 32.744 32.500 0.028 0.000 1.522 357 K HN 0.576 nan 8.250 nan 0.000 0.405 358 E N 1.424 121.610 120.200 -0.024 0.000 2.401 358 E HA -0.215 4.135 4.350 0.000 0.000 0.199 358 E C 0.548 177.105 176.600 -0.071 0.000 1.023 358 E CA 1.229 57.567 56.400 -0.103 0.000 0.859 358 E CB 0.062 29.697 29.700 -0.108 0.000 0.780 358 E HN 0.488 nan 8.360 nan 0.000 0.523 359 D N 0.936 121.370 120.400 0.057 0.000 2.340 359 D HA -0.023 4.617 4.640 0.000 0.000 0.217 359 D C 0.091 176.520 176.300 0.216 0.000 1.081 359 D CA -0.193 53.916 54.000 0.181 0.000 0.842 359 D CB 0.251 41.118 40.800 0.110 0.000 0.934 359 D HN -0.006 nan 8.370 nan 0.000 0.511 360 S N 0.623 116.420 115.700 0.162 0.000 2.430 360 S HA 0.331 4.801 4.470 0.000 0.000 0.282 360 S C -0.280 174.450 174.600 0.217 0.000 1.186 360 S CA -0.466 57.812 58.200 0.129 0.000 1.060 360 S CB -0.065 63.178 63.200 0.072 0.000 0.966 360 S HN 0.436 nan 8.310 nan 0.000 0.501 361 K N 2.960 123.441 120.400 0.135 0.000 2.642 361 K HA 0.475 4.795 4.320 0.000 0.000 0.290 361 K C -1.757 174.838 176.600 -0.009 0.000 1.006 361 K CA -1.122 55.216 56.287 0.086 0.000 0.869 361 K CB 0.486 32.967 32.500 -0.032 0.000 1.499 361 K HN 0.385 nan 8.250 nan 0.000 0.403 362 L N 1.622 122.817 121.223 -0.047 0.000 2.326 362 L HA 0.363 4.703 4.340 0.000 0.000 0.278 362 L C -0.823 175.944 176.870 -0.172 0.000 1.092 362 L CA 0.336 55.071 54.840 -0.175 0.000 0.810 362 L CB 1.121 42.959 42.059 -0.368 0.000 1.153 362 L HN 0.738 nan 8.230 nan 0.000 0.439 363 D N 3.047 123.353 120.400 -0.157 0.000 2.339 363 D HA 0.077 4.717 4.640 0.000 0.000 0.241 363 D C -0.023 176.208 176.300 -0.115 0.000 1.183 363 D CA 0.224 54.183 54.000 -0.069 0.000 0.859 363 D CB 0.437 41.207 40.800 -0.050 0.000 1.067 363 D HN 0.499 nan 8.370 nan 0.000 0.484 364 Y N 2.085 122.356 120.300 -0.049 0.000 2.502 364 Y HA 0.139 4.689 4.550 0.000 0.000 0.295 364 Y C 0.468 176.345 175.900 -0.039 0.000 1.193 364 Y CA -0.138 57.935 58.100 -0.044 0.000 1.295 364 Y CB -0.442 37.989 38.460 -0.049 0.000 1.059 364 Y HN 0.305 nan 8.280 nan 0.000 0.514 365 N N 0.026 118.767 118.700 0.068 0.000 2.495 365 N HA 0.142 4.882 4.740 0.000 0.000 0.280 365 N C -0.316 175.199 175.510 0.008 0.000 1.168 365 N CA -0.472 52.600 53.050 0.038 0.000 0.978 365 N CB 0.305 38.811 38.487 0.031 0.000 1.191 365 N HN 0.135 nan 8.380 nan 0.000 0.497 366 N N -0.439 118.264 118.700 0.006 0.000 2.735 366 N HA -0.197 4.543 4.740 0.000 0.000 0.248 366 N C -1.126 174.370 175.510 -0.024 0.000 1.083 366 N CA 0.045 53.091 53.050 -0.007 0.000 0.703 366 N CB -1.129 37.360 38.487 0.003 0.000 1.005 366 N HN 0.451 nan 8.380 nan 0.000 0.550 367 I N 1.690 122.241 120.570 -0.031 0.000 2.396 367 I HA 0.220 4.391 4.170 0.000 0.000 0.289 367 I C -1.549 174.536 176.117 -0.054 0.000 1.056 367 I CA -1.539 59.732 61.300 -0.048 0.000 1.365 367 I CB 0.564 38.538 38.000 -0.044 0.000 1.407 367 I HN -0.071 nan 8.210 nan 0.000 0.509 368 P HA 0.335 nan 4.420 nan 0.000 0.284 368 P C -0.993 176.263 177.300 -0.074 0.000 1.258 368 P CA -0.335 62.732 63.100 -0.054 0.000 0.824 368 P CB 1.575 33.257 31.700 -0.030 0.000 1.038 369 T N 0.553 115.052 114.554 -0.091 0.000 2.912 369 T HA 0.406 4.756 4.350 0.000 0.000 0.299 369 T C -0.686 173.936 174.700 -0.129 0.000 1.052 369 T CA -0.454 61.575 62.100 -0.119 0.000 0.996 369 T CB 1.484 70.266 68.868 -0.143 0.000 1.070 369 T HN 0.137 nan 8.240 nan 0.000 0.465 370 V N 2.749 122.535 119.914 -0.213 0.000 2.540 370 V HA 0.555 4.675 4.120 0.000 0.000 0.302 370 V C -0.545 175.250 176.094 -0.499 0.000 1.035 370 V CA -0.694 61.379 62.300 -0.379 0.000 0.873 370 V CB 2.070 33.557 31.823 -0.561 0.000 0.992 370 V HN 0.750 nan 8.190 nan 0.000 0.428 371 V N 5.347 125.002 119.914 -0.432 0.000 2.370 371 V HA 0.410 4.530 4.120 0.000 0.000 0.283 371 V C -0.352 175.434 176.094 -0.513 0.000 1.023 371 V CA -0.399 61.715 62.300 -0.309 0.000 0.857 371 V CB 1.427 33.184 31.823 -0.109 0.000 0.985 371 V HN 0.735 nan 8.190 nan 0.000 0.443 372 F N 4.024 123.814 119.950 -0.266 0.000 2.659 372 F HA 0.243 4.770 4.527 0.000 0.000 0.360 372 F C 1.377 177.016 175.800 -0.269 0.000 1.218 372 F CA -0.149 57.488 58.000 -0.605 0.000 1.317 372 F CB -0.236 38.127 39.000 -1.061 0.000 1.697 372 F HN 0.583 nan 8.300 nan 0.000 0.637 373 S N -0.573 115.101 115.700 -0.043 0.000 2.647 373 S HA 0.479 4.949 4.470 0.000 0.000 0.284 373 S C -0.466 174.125 174.600 -0.015 0.000 1.134 373 S CA -0.794 57.436 58.200 0.050 0.000 1.027 373 S CB 0.985 64.205 63.200 0.032 0.000 1.180 373 S HN 0.382 nan 8.310 nan 0.000 0.521 374 H N 0.967 120.172 119.070 0.225 0.000 2.970 374 H HA 0.440 4.996 4.556 0.000 0.000 0.315 374 H C -2.791 172.602 175.328 0.109 0.000 0.992 374 H CA -1.396 54.760 56.048 0.180 0.000 1.363 374 H CB 1.087 30.901 29.762 0.086 0.000 1.532 374 H HN 0.418 nan 8.280 nan 0.000 0.514 375 P HA 0.069 nan 4.420 nan 0.000 0.272 375 P C -2.405 174.965 177.300 0.117 0.000 1.240 375 P CA -1.192 62.008 63.100 0.167 0.000 0.791 375 P CB 0.239 32.016 31.700 0.129 0.000 0.978 376 P HA 0.195 nan 4.420 nan 0.000 0.274 376 P C -0.598 176.657 177.300 -0.075 0.000 1.237 376 P CA 0.291 63.364 63.100 -0.044 0.000 0.793 376 P CB 0.708 32.340 31.700 -0.114 0.000 0.977 377 I N 0.429 120.909 120.570 -0.149 0.000 2.441 377 I HA 0.536 4.706 4.170 0.000 0.000 0.295 377 I C 0.718 176.780 176.117 -0.092 0.000 0.994 377 I CA -0.435 60.823 61.300 -0.069 0.000 1.144 377 I CB 2.030 40.013 38.000 -0.028 0.000 1.314 377 I HN 0.359 nan 8.210 nan 0.000 0.445 378 G N 2.549 111.338 108.800 -0.019 0.000 2.590 378 G HA2 0.602 4.562 3.960 0.000 0.000 0.310 378 G HA3 0.602 4.562 3.960 0.000 0.000 0.310 378 G C -1.185 173.729 174.900 0.025 0.000 1.347 378 G CA -0.343 44.741 45.100 -0.026 0.000 0.963 378 G HN 0.458 nan 8.290 nan 0.000 0.494 379 T N -0.012 114.545 114.554 0.004 0.000 2.933 379 T HA 0.645 4.995 4.350 0.000 0.000 0.305 379 T C -1.588 173.066 174.700 -0.077 0.000 1.092 379 T CA -0.506 61.590 62.100 -0.007 0.000 1.008 379 T CB 1.872 70.785 68.868 0.075 0.000 1.102 379 T HN 1.082 nan 8.240 nan 0.000 0.469 380 V N 4.378 124.211 119.914 -0.136 0.000 2.891 380 V HA 0.821 4.941 4.120 0.000 0.000 0.304 380 V C 0.318 176.339 176.094 -0.123 0.000 1.171 380 V CA 1.096 63.336 62.300 -0.100 0.000 0.943 380 V CB 1.065 32.858 31.823 -0.051 0.000 1.037 380 V HN 1.734 nan 8.190 nan 0.000 0.427 381 G N 5.017 113.784 108.800 -0.055 0.000 2.508 381 G HA2 -0.123 3.837 3.960 0.000 0.000 0.220 381 G HA3 -0.123 3.837 3.960 0.000 0.000 0.220 381 G C -0.848 174.079 174.900 0.045 0.000 1.287 381 G CA -0.189 44.901 45.100 -0.017 0.000 0.916 381 G HN 1.209 nan 8.290 nan 0.000 0.574 382 L N 1.552 122.827 121.223 0.088 0.000 2.357 382 L HA 0.567 4.907 4.340 0.000 0.000 0.273 382 L C 1.650 178.673 176.870 0.256 0.000 1.080 382 L CA -0.217 54.704 54.840 0.135 0.000 0.803 382 L CB 1.463 43.603 42.059 0.135 0.000 1.174 382 L HN 1.045 nan 8.230 nan 0.000 0.443 383 T N -2.501 112.120 114.554 0.111 0.000 2.754 383 T HA 0.063 4.413 4.350 0.000 0.000 0.286 383 T C 0.926 175.644 174.700 0.031 0.000 0.997 383 T CA -0.469 61.589 62.100 -0.070 0.000 0.982 383 T CB 1.231 69.990 68.868 -0.182 0.000 1.027 383 T HN 0.762 nan 8.240 nan 0.000 0.529 384 E N 0.131 120.322 120.200 -0.015 0.000 2.085 384 E HA -0.215 4.135 4.350 0.000 0.000 0.194 384 E C 1.287 177.908 176.600 0.035 0.000 0.994 384 E CA 1.605 58.021 56.400 0.026 0.000 0.801 384 E CB -0.139 29.563 29.700 0.002 0.000 0.743 384 E HN 0.683 nan 8.360 nan 0.000 0.453 385 D N 0.362 120.769 120.400 0.012 0.000 2.144 385 D HA -0.132 4.508 4.640 0.000 0.000 0.200 385 D C 1.684 178.018 176.300 0.057 0.000 0.978 385 D CA 0.968 54.983 54.000 0.026 0.000 0.833 385 D CB -0.162 40.636 40.800 -0.003 0.000 0.961 385 D HN 0.348 nan 8.370 nan 0.000 0.470 386 E N 0.583 120.812 120.200 0.047 0.000 2.106 386 E HA -0.081 4.269 4.350 0.000 0.000 0.192 386 E C 2.028 178.693 176.600 0.108 0.000 0.984 386 E CA 0.917 57.359 56.400 0.069 0.000 0.806 386 E CB 0.010 29.735 29.700 0.041 0.000 0.750 386 E HN 0.189 nan 8.360 nan 0.000 0.458 387 A N 1.072 123.976 122.820 0.141 0.000 1.897 387 A HA -0.107 4.213 4.320 0.000 0.000 0.215 387 A C 2.149 179.875 177.584 0.237 0.000 1.181 387 A CA 0.744 52.935 52.037 0.258 0.000 0.620 387 A CB -0.421 18.724 19.000 0.241 0.000 0.821 387 A HN 0.113 nan 8.150 nan 0.000 0.443 388 I N -1.099 119.559 120.570 0.146 0.000 2.226 388 I HA -0.279 3.891 4.170 0.000 0.000 0.245 388 I C 2.562 178.735 176.117 0.093 0.000 1.100 388 I CA 1.693 63.059 61.300 0.112 0.000 1.374 388 I CB -0.382 37.665 38.000 0.079 0.000 1.057 388 I HN 0.546 nan 8.210 nan 0.000 0.413 389 H N 1.186 120.258 119.070 0.004 0.000 2.462 389 H HA -0.149 4.407 4.556 0.000 0.000 0.292 389 H C 2.087 177.366 175.328 -0.081 0.000 1.049 389 H CA 1.356 57.386 56.048 -0.030 0.000 1.334 389 H CB 0.318 30.059 29.762 -0.035 0.000 1.404 389 H HN 0.275 nan 8.280 nan 0.000 0.544 390 K N -0.653 119.623 120.400 -0.208 0.000 2.284 390 K HA -0.048 4.272 4.320 0.000 0.000 0.198 390 K C 0.632 176.885 176.600 -0.579 0.000 1.048 390 K CA 0.499 56.509 56.287 -0.463 0.000 0.987 390 K CB 0.401 32.565 32.500 -0.560 0.000 0.800 390 K HN 0.202 nan 8.250 nan 0.000 0.486 391 Y N -0.620 119.644 120.300 -0.060 0.000 2.430 391 Y HA 0.321 4.871 4.550 0.000 0.000 0.254 391 Y C 0.437 176.309 175.900 -0.046 0.000 1.088 391 Y CA 0.118 58.191 58.100 -0.045 0.000 1.267 391 Y CB 1.529 39.974 38.460 -0.024 0.000 1.204 391 Y HN 0.118 nan 8.280 nan 0.000 0.515 392 G N 1.032 109.881 108.800 0.082 0.000 2.895 392 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 392 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 392 G C 0.434 175.369 174.900 0.057 0.000 1.108 392 G CA -0.355 44.770 45.100 0.041 0.000 0.761 392 G HN 0.042 nan 8.290 nan 0.000 0.611 393 I N 1.527 122.119 120.570 0.036 0.000 2.143 393 I HA -0.283 3.887 4.170 0.000 0.000 0.245 393 I C 2.877 179.002 176.117 0.013 0.000 1.068 393 I CA 2.713 64.028 61.300 0.025 0.000 1.326 393 I CB -0.800 37.209 38.000 0.015 0.000 1.028 393 I HN 0.936 nan 8.210 nan 0.000 0.412 394 E N 1.028 121.235 120.200 0.011 0.000 2.267 394 E HA -0.232 4.118 4.350 0.000 0.000 0.197 394 E C 0.900 177.499 176.600 -0.001 0.000 0.998 394 E CA 1.247 57.649 56.400 0.002 0.000 0.830 394 E CB -0.563 29.139 29.700 0.004 0.000 0.751 394 E HN 0.561 nan 8.360 nan 0.000 0.491 395 N N 0.592 119.300 118.700 0.014 0.000 2.235 395 N HA 0.128 4.868 4.740 0.000 0.000 0.209 395 N C -0.745 174.747 175.510 -0.031 0.000 1.122 395 N CA 0.037 53.087 53.050 0.000 0.000 0.845 395 N CB 1.567 40.077 38.487 0.039 0.000 1.004 395 N HN -0.034 nan 8.380 nan 0.000 0.499 396 V N 1.217 121.120 119.914 -0.018 0.000 2.444 396 V HA 0.307 4.427 4.120 0.000 0.000 0.294 396 V C -0.257 175.800 176.094 -0.062 0.000 1.022 396 V CA -0.737 61.541 62.300 -0.035 0.000 0.850 396 V CB 2.206 34.042 31.823 0.022 0.000 0.992 396 V HN -0.084 nan 8.190 nan 0.000 0.426 397 K N 3.568 123.913 120.400 -0.091 0.000 2.345 397 K HA 0.754 5.074 4.320 0.000 0.000 0.255 397 K C -0.383 176.107 176.600 -0.184 0.000 0.934 397 K CA -0.256 55.932 56.287 -0.165 0.000 0.801 397 K CB 1.893 34.285 32.500 -0.180 0.000 1.137 397 K HN 0.818 nan 8.250 nan 0.000 0.424 398 T N 0.478 114.878 114.554 -0.257 0.000 2.885 398 T HA 0.613 4.963 4.350 0.000 0.000 0.285 398 T C -0.908 173.596 174.700 -0.326 0.000 1.019 398 T CA -0.611 61.390 62.100 -0.166 0.000 1.010 398 T CB 0.645 69.477 68.868 -0.059 0.000 1.022 398 T HN 0.353 nan 8.240 nan 0.000 0.466 399 Y N 0.808 121.087 120.300 -0.034 0.000 2.425 399 Y HA 0.665 5.215 4.550 0.000 0.000 0.344 399 Y C 0.506 176.399 175.900 -0.011 0.000 0.969 399 Y CA -0.609 57.474 58.100 -0.028 0.000 1.052 399 Y CB 2.590 41.020 38.460 -0.050 0.000 1.215 399 Y HN 1.125 nan 8.280 nan 0.000 0.451 400 S N 0.505 116.297 115.700 0.154 0.000 2.607 400 S HA 0.853 5.323 4.470 0.000 0.000 0.273 400 S C -1.062 173.611 174.600 0.122 0.000 1.148 400 S CA -0.811 57.459 58.200 0.116 0.000 0.833 400 S CB 2.341 65.592 63.200 0.084 0.000 1.130 400 S HN 0.623 nan 8.310 nan 0.000 0.470 401 T N 0.030 114.669 114.554 0.142 0.000 2.868 401 T HA 0.755 5.105 4.350 0.000 0.000 0.306 401 T C -1.729 173.106 174.700 0.226 0.000 1.224 401 T CA -0.348 61.865 62.100 0.188 0.000 1.012 401 T CB 1.797 70.790 68.868 0.209 0.000 1.221 401 T HN 0.999 nan 8.240 nan 0.000 0.499 402 S N 2.300 118.153 115.700 0.255 0.000 2.619 402 S HA 0.842 5.312 4.470 0.000 0.000 0.280 402 S C -1.597 173.175 174.600 0.286 0.000 1.150 402 S CA -0.677 57.626 58.200 0.172 0.000 0.978 402 S CB 0.241 63.495 63.200 0.089 0.000 1.041 402 S HN 0.686 nan 8.310 nan 0.000 0.485 403 F N 0.140 120.132 119.950 0.069 0.000 2.741 403 F HA 0.672 5.199 4.527 0.000 0.000 0.313 403 F C -0.788 175.070 175.800 0.098 0.000 1.153 403 F CA -0.922 57.124 58.000 0.077 0.000 0.931 403 F CB 0.926 39.974 39.000 0.081 0.000 1.335 403 F HN 0.249 nan 8.300 nan 0.000 0.460 404 T N 2.842 117.527 114.554 0.218 0.000 2.733 404 T HA 0.463 4.813 4.350 0.000 0.000 0.294 404 T C -2.628 172.266 174.700 0.322 0.000 0.956 404 T CA -1.035 61.162 62.100 0.163 0.000 0.987 404 T CB 0.828 69.790 68.868 0.158 0.000 0.920 404 T HN 0.332 nan 8.240 nan 0.000 0.470 405 P HA 0.039 nan 4.420 nan 0.000 0.264 405 P C 1.096 178.595 177.300 0.331 0.000 1.179 405 P CA -0.055 63.269 63.100 0.373 0.000 0.763 405 P CB 0.458 32.337 31.700 0.299 0.000 0.806 406 M N 3.217 122.985 119.600 0.281 0.000 2.260 406 M HA -0.248 4.232 4.480 0.000 0.000 0.261 406 M C 1.575 177.970 176.300 0.158 0.000 1.066 406 M CA 1.723 57.137 55.300 0.190 0.000 1.082 406 M CB -0.461 32.223 32.600 0.140 0.000 1.388 406 M HN 0.411 nan 8.290 nan 0.000 0.419 407 Y N -0.067 120.265 120.300 0.053 0.000 2.256 407 Y HA -0.262 4.288 4.550 0.000 0.000 0.288 407 Y C 1.712 177.603 175.900 -0.015 0.000 1.155 407 Y CA 1.822 59.917 58.100 -0.007 0.000 1.203 407 Y CB -0.309 38.058 38.460 -0.156 0.000 0.980 407 Y HN 0.343 nan 8.280 nan 0.000 0.530 408 H N -0.528 118.588 119.070 0.077 0.000 2.526 408 H HA 0.338 4.894 4.556 0.000 0.000 0.274 408 H C 2.056 177.355 175.328 -0.048 0.000 0.999 408 H CA 0.490 56.531 56.048 -0.011 0.000 1.157 408 H CB -0.072 29.765 29.762 0.124 0.000 1.407 408 H HN 0.504 nan 8.280 nan 0.000 0.568 409 A N 1.022 123.867 122.820 0.043 0.000 2.070 409 A HA -0.086 4.235 4.320 0.000 0.000 0.220 409 A C 2.083 179.626 177.584 -0.068 0.000 1.159 409 A CA 1.673 53.717 52.037 0.012 0.000 0.656 409 A CB -0.326 18.682 19.000 0.014 0.000 0.800 409 A HN 0.275 nan 8.150 nan 0.000 0.453 410 V N -3.055 116.750 119.914 -0.182 0.000 3.276 410 V HA 0.277 4.397 4.120 0.000 0.000 0.319 410 V C 0.416 176.340 176.094 -0.284 0.000 1.427 410 V CA 0.466 62.602 62.300 -0.273 0.000 1.102 410 V CB -0.810 30.744 31.823 -0.448 0.000 1.020 410 V HN 0.472 nan 8.190 nan 0.000 0.456 411 T N -2.973 111.484 114.554 -0.162 0.000 2.918 411 T HA 0.521 4.871 4.350 0.000 0.000 0.286 411 T C 0.475 175.182 174.700 0.011 0.000 1.026 411 T CA -0.500 61.564 62.100 -0.061 0.000 1.031 411 T CB 2.486 71.393 68.868 0.065 0.000 1.046 411 T HN 0.157 nan 8.240 nan 0.000 0.479 412 K N -0.143 120.272 120.400 0.025 0.000 2.186 412 K HA 0.099 4.419 4.320 0.000 0.000 0.202 412 K C 1.322 177.938 176.600 0.026 0.000 1.052 412 K CA 0.307 56.605 56.287 0.019 0.000 0.965 412 K CB 0.134 32.644 32.500 0.018 0.000 0.746 412 K HN 0.488 nan 8.250 nan 0.000 0.457 413 R N 1.635 122.177 120.500 0.069 0.000 2.490 413 R HA 0.070 4.410 4.340 0.000 0.000 0.280 413 R C -0.746 175.525 176.300 -0.049 0.000 1.077 413 R CA 0.142 56.275 56.100 0.056 0.000 1.065 413 R CB 0.527 30.921 30.300 0.158 0.000 1.003 413 R HN -0.189 nan 8.270 nan 0.000 0.470 414 K N 2.044 122.326 120.400 -0.196 0.000 2.477 414 K HA 0.372 4.692 4.320 0.000 0.000 0.255 414 K C -0.960 175.389 176.600 -0.420 0.000 0.952 414 K CA -0.749 55.227 56.287 -0.518 0.000 0.826 414 K CB 2.277 34.630 32.500 -0.244 0.000 1.331 414 K HN 0.890 nan 8.250 nan 0.000 0.437 415 T N -2.086 112.153 114.554 -0.525 0.000 2.864 415 T HA 0.568 4.918 4.350 0.000 0.000 0.299 415 T C -0.639 174.031 174.700 -0.049 0.000 1.166 415 T CA -0.889 61.144 62.100 -0.111 0.000 1.007 415 T CB 2.699 71.639 68.868 0.120 0.000 1.219 415 T HN 0.435 nan 8.240 nan 0.000 0.506 416 K N -0.705 119.678 120.400 -0.028 0.000 2.306 416 K HA 0.708 5.028 4.320 0.000 0.000 0.236 416 K C -1.481 175.028 176.600 -0.151 0.000 1.013 416 K CA -0.963 55.274 56.287 -0.082 0.000 0.857 416 K CB 2.161 34.619 32.500 -0.070 0.000 1.214 416 K HN 0.818 nan 8.250 nan 0.000 0.449 417 C N 3.028 122.097 119.300 -0.384 0.000 2.364 417 C HA 0.653 5.113 4.460 0.000 0.000 0.324 417 C C -1.076 173.675 174.990 -0.399 0.000 1.234 417 C CA -0.448 58.279 59.018 -0.485 0.000 1.417 417 C CB -0.107 27.049 27.740 -0.973 0.000 2.101 417 C HN 0.485 nan 8.230 nan 0.000 0.466 418 V N 5.298 125.127 119.914 -0.142 0.000 2.495 418 V HA 0.768 4.888 4.120 0.000 0.000 0.298 418 V C -0.605 175.514 176.094 0.042 0.000 1.031 418 V CA -0.583 61.702 62.300 -0.024 0.000 0.871 418 V CB 1.488 33.312 31.823 0.000 0.000 0.988 418 V HN 0.932 nan 8.190 nan 0.000 0.432 419 M N 4.381 124.039 119.600 0.097 0.000 2.457 419 M HA 0.653 5.133 4.480 0.000 0.000 0.300 419 M C -0.850 175.503 176.300 0.088 0.000 1.141 419 M CA -0.524 54.832 55.300 0.093 0.000 0.901 419 M CB 2.777 35.448 32.600 0.118 0.000 1.687 419 M HN 0.839 nan 8.290 nan 0.000 0.449 420 K N 3.044 123.489 120.400 0.076 0.000 2.482 420 K HA 0.655 4.976 4.320 0.000 0.000 0.251 420 K C -1.884 174.740 176.600 0.040 0.000 0.936 420 K CA -0.508 55.833 56.287 0.091 0.000 0.791 420 K CB 2.328 34.913 32.500 0.143 0.000 1.213 420 K HN 0.843 nan 8.250 nan 0.000 0.428 421 M N 5.655 125.273 119.600 0.030 0.000 2.227 421 M HA 0.371 4.851 4.480 0.000 0.000 0.335 421 M C -1.387 174.930 176.300 0.028 0.000 1.053 421 M CA -0.755 54.516 55.300 -0.049 0.000 0.973 421 M CB 1.435 33.965 32.600 -0.117 0.000 1.623 421 M HN 0.473 nan 8.290 nan 0.000 0.434 425 N N -0.079 118.470 118.700 -0.252 0.000 6.841 425 N HA -0.194 4.546 4.740 0.000 0.000 0.420 425 N C 0.826 176.291 175.510 -0.074 0.000 0.944 425 N CA 0.686 53.661 53.050 -0.125 0.000 1.444 425 N CB -0.153 38.269 38.487 -0.108 0.000 0.807 425 N HN 0.875 nan 8.380 nan 0.000 0.332 426 K N 1.365 121.741 120.400 -0.041 0.000 2.063 426 K HA -0.222 4.099 4.320 0.000 0.000 0.208 426 K C 1.570 178.159 176.600 -0.018 0.000 1.048 426 K CA 2.034 58.307 56.287 -0.022 0.000 0.928 426 K CB -0.163 32.330 32.500 -0.012 0.000 0.713 426 K HN 0.631 nan 8.250 nan 0.000 0.442 427 E N 1.090 121.275 120.200 -0.024 0.000 2.409 427 E HA -0.162 4.188 4.350 0.000 0.000 0.198 427 E C -0.556 176.030 176.600 -0.024 0.000 1.024 427 E CA 0.654 57.043 56.400 -0.018 0.000 0.861 427 E CB -0.357 29.334 29.700 -0.016 0.000 0.788 427 E HN 0.334 nan 8.360 nan 0.000 0.521 428 E N 1.071 121.247 120.200 -0.039 0.000 2.246 428 E HA -0.199 4.151 4.350 0.000 0.000 0.211 428 E C -0.459 176.101 176.600 -0.067 0.000 1.278 428 E CA 0.554 56.930 56.400 -0.040 0.000 0.694 428 E CB -1.414 28.294 29.700 0.012 0.000 1.166 428 E HN 0.323 nan 8.360 nan 0.000 0.370 429 K N 1.039 121.383 120.400 -0.093 0.000 2.416 429 K HA 0.159 4.479 4.320 0.000 0.000 0.283 429 K C 0.019 176.553 176.600 -0.111 0.000 1.037 429 K CA -0.243 55.994 56.287 -0.084 0.000 0.995 429 K CB 0.748 33.193 32.500 -0.092 0.000 0.938 429 K HN 0.009 nan 8.250 nan 0.000 0.475 430 V N 6.859 126.709 119.914 -0.106 0.000 2.403 430 V HA -0.034 4.086 4.120 0.000 0.000 0.265 430 V C 1.081 177.124 176.094 -0.085 0.000 1.034 430 V CA -0.024 62.181 62.300 -0.157 0.000 1.036 430 V CB 0.530 32.181 31.823 -0.287 0.000 1.032 430 V HN 0.776 nan 8.190 nan 0.000 0.478 431 V N 2.072 121.939 119.914 -0.078 0.000 3.660 431 V HA 0.667 4.787 4.120 0.000 0.000 0.276 431 V C 0.758 176.845 176.094 -0.011 0.000 1.317 431 V CA 0.700 62.992 62.300 -0.013 0.000 1.097 431 V CB 0.170 32.014 31.823 0.035 0.000 0.863 431 V HN 0.820 nan 8.190 nan 0.000 0.438 432 G N 0.103 108.858 108.800 -0.075 0.000 2.752 432 G HA2 0.668 4.628 3.960 0.000 0.000 0.298 432 G HA3 0.668 4.628 3.960 0.000 0.000 0.298 432 G C -1.646 173.038 174.900 -0.360 0.000 1.434 432 G CA -0.595 44.405 45.100 -0.167 0.000 1.004 432 G HN 0.165 nan 8.290 nan 0.000 0.560 433 I N 2.482 122.697 120.570 -0.592 0.000 2.499 433 I HA 0.449 4.619 4.170 0.000 0.000 0.288 433 I C -0.960 174.715 176.117 -0.737 0.000 1.048 433 I CA -0.902 60.088 61.300 -0.517 0.000 1.062 433 I CB 2.377 40.212 38.000 -0.274 0.000 1.238 433 I HN 0.432 nan 8.210 nan 0.000 0.426 434 H N 7.817 126.869 119.070 -0.029 0.000 2.759 434 H HA 0.728 5.284 4.556 0.000 0.000 0.354 434 H C -0.871 174.461 175.328 0.007 0.000 1.074 434 H CA -0.757 55.291 56.048 0.000 0.000 1.226 434 H CB 2.325 32.097 29.762 0.017 0.000 1.648 434 H HN 0.583 nan 8.280 nan 0.000 0.529 435 M N 0.946 120.613 119.600 0.112 0.000 2.603 435 M HA 0.472 4.952 4.480 0.000 0.000 0.275 435 M C -1.850 174.483 176.300 0.055 0.000 1.226 435 M CA -0.892 54.450 55.300 0.070 0.000 0.870 435 M CB 3.563 36.187 32.600 0.039 0.000 1.716 435 M HN 0.461 nan 8.290 nan 0.000 0.482 436 Q N 0.880 120.699 119.800 0.032 0.000 2.289 436 Q HA 0.807 5.147 4.340 0.000 0.000 0.270 436 Q C -1.256 174.746 176.000 0.003 0.000 1.038 436 Q CA -0.184 55.630 55.803 0.018 0.000 0.812 436 Q CB 2.795 31.542 28.738 0.014 0.000 1.300 436 Q HN 1.244 nan 8.270 nan 0.000 0.427 437 G N 1.819 110.635 108.800 0.026 0.000 2.328 437 G HA2 0.154 4.114 3.960 0.000 0.000 0.299 437 G HA3 0.154 4.114 3.960 0.000 0.000 0.299 437 G C -1.630 173.322 174.900 0.087 0.000 1.435 437 G CA -1.100 44.019 45.100 0.032 0.000 0.865 437 G HN 0.594 nan 8.290 nan 0.000 0.601 438 L N 1.238 122.527 121.223 0.110 0.000 2.513 438 L HA 0.345 4.685 4.340 0.000 0.000 0.272 438 L C 1.757 178.704 176.870 0.128 0.000 1.187 438 L CA 1.744 56.662 54.840 0.129 0.000 0.895 438 L CB 0.552 42.672 42.059 0.101 0.000 1.147 438 L HN 1.975 nan 8.230 nan 0.000 0.483 439 G N 1.728 110.616 108.800 0.148 0.000 2.199 439 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 439 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 439 G C 0.845 175.820 174.900 0.125 0.000 0.982 439 G CA 0.191 45.374 45.100 0.139 0.000 0.632 439 G HN 0.712 nan 8.290 nan 0.000 0.529 440 C N 2.042 121.405 119.300 0.105 0.000 2.419 440 C HA 0.043 4.503 4.460 0.000 0.000 0.283 440 C C 2.659 177.662 174.990 0.023 0.000 1.373 440 C CA 1.325 60.386 59.018 0.072 0.000 1.781 440 C CB -0.754 27.013 27.740 0.045 0.000 1.886 440 C HN 0.774 nan 8.230 nan 0.000 0.520 441 D N 0.832 121.235 120.400 0.004 0.000 2.178 441 D HA -0.135 4.505 4.640 0.000 0.000 0.202 441 D C 1.491 177.804 176.300 0.022 0.000 0.974 441 D CA 1.242 55.199 54.000 -0.072 0.000 0.841 441 D CB -0.487 40.276 40.800 -0.062 0.000 0.953 441 D HN 0.440 nan 8.370 nan 0.000 0.478 442 E N -0.599 119.646 120.200 0.075 0.000 2.476 442 E HA 0.143 4.493 4.350 0.000 0.000 0.199 442 E C 1.776 178.415 176.600 0.065 0.000 1.021 442 E CA -0.168 56.275 56.400 0.073 0.000 0.907 442 E CB 0.371 30.122 29.700 0.085 0.000 0.974 442 E HN 0.360 nan 8.360 nan 0.000 0.489 443 M N 0.232 119.888 119.600 0.094 0.000 2.388 443 M HA -0.024 4.456 4.480 0.000 0.000 0.265 443 M C 1.892 178.315 176.300 0.204 0.000 1.088 443 M CA 0.476 55.865 55.300 0.149 0.000 1.134 443 M CB 0.224 32.950 32.600 0.209 0.000 1.384 443 M HN 0.089 nan 8.290 nan 0.000 0.447 444 L N 0.681 121.996 121.223 0.153 0.000 2.027 444 L HA -0.198 4.142 4.340 0.000 0.000 0.206 444 L C 2.298 179.237 176.870 0.114 0.000 1.074 444 L CA 1.939 56.879 54.840 0.167 0.000 0.745 444 L CB -0.795 41.305 42.059 0.068 0.000 0.898 444 L HN 0.308 nan 8.230 nan 0.000 0.433 445 Q N -0.337 119.487 119.800 0.040 0.000 2.118 445 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 445 Q C 2.072 178.055 176.000 -0.028 0.000 0.998 445 Q CA 2.480 58.285 55.803 0.004 0.000 0.872 445 Q CB -1.014 27.718 28.738 -0.010 0.000 0.925 445 Q HN 0.572 nan 8.270 nan 0.000 0.414 446 G N -1.465 107.273 108.800 -0.104 0.000 2.402 446 G HA2 -0.217 3.743 3.960 0.000 0.000 0.216 446 G HA3 -0.217 3.743 3.960 0.000 0.000 0.216 446 G C 0.993 175.771 174.900 -0.202 0.000 1.162 446 G CA 0.719 45.692 45.100 -0.211 0.000 0.777 446 G HN 0.391 nan 8.290 nan 0.000 0.539 447 F N 1.772 121.707 119.950 -0.026 0.000 2.293 447 F HA 0.125 4.652 4.527 0.000 0.000 0.300 447 F C 2.936 178.759 175.800 0.039 0.000 1.086 447 F CA 0.544 58.551 58.000 0.011 0.000 1.375 447 F CB -0.365 38.689 39.000 0.090 0.000 1.045 447 F HN 0.238 nan 8.300 nan 0.000 0.516 448 A N -0.160 122.761 122.820 0.168 0.000 1.933 448 A HA -0.100 4.220 4.320 0.000 0.000 0.218 448 A C 2.368 179.984 177.584 0.054 0.000 1.175 448 A CA 1.747 53.839 52.037 0.090 0.000 0.628 448 A CB -1.134 17.891 19.000 0.042 0.000 0.814 448 A HN 0.171 nan 8.150 nan 0.000 0.444 449 V N -0.124 119.802 119.914 0.021 0.000 2.295 449 V HA -0.238 3.882 4.120 0.000 0.000 0.246 449 V C 3.060 179.163 176.094 0.014 0.000 1.049 449 V CA 1.897 64.194 62.300 -0.005 0.000 1.024 449 V CB -1.315 30.483 31.823 -0.043 0.000 0.648 449 V HN 0.606 nan 8.190 nan 0.000 0.447 450 A N -0.094 122.741 122.820 0.025 0.000 1.883 450 A HA -0.179 4.141 4.320 0.000 0.000 0.217 450 A C 2.394 180.061 177.584 0.139 0.000 1.186 450 A CA 2.238 54.308 52.037 0.055 0.000 0.624 450 A CB -0.781 18.225 19.000 0.010 0.000 0.822 450 A HN 0.336 nan 8.150 nan 0.000 0.444 451 V N 0.187 120.208 119.914 0.179 0.000 2.407 451 V HA -0.219 3.901 4.120 0.000 0.000 0.248 451 V C 2.545 178.684 176.094 0.075 0.000 1.055 451 V CA 2.369 64.754 62.300 0.141 0.000 1.049 451 V CB -0.606 31.285 31.823 0.114 0.000 0.662 451 V HN 0.626 nan 8.190 nan 0.000 0.455 452 K N 0.097 120.528 120.400 0.052 0.000 2.211 452 K HA -0.049 4.271 4.320 0.000 0.000 0.203 452 K C 1.861 178.475 176.600 0.025 0.000 1.050 452 K CA 1.561 57.864 56.287 0.026 0.000 0.945 452 K CB -0.314 32.190 32.500 0.008 0.000 0.732 452 K HN 0.417 nan 8.250 nan 0.000 0.451 453 M N -1.254 118.366 119.600 0.032 0.000 2.558 453 M HA 0.138 4.619 4.480 0.000 0.000 0.255 453 M C 0.541 176.863 176.300 0.036 0.000 1.113 453 M CA 0.831 56.147 55.300 0.026 0.000 1.097 453 M CB 0.501 33.112 32.600 0.019 0.000 1.426 453 M HN 0.366 nan 8.290 nan 0.000 0.488 454 G N 1.342 110.173 108.800 0.052 0.000 2.207 454 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 454 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 454 G C 0.005 174.945 174.900 0.067 0.000 1.053 454 G CA -0.095 45.035 45.100 0.050 0.000 0.764 454 G HN 0.662 nan 8.290 nan 0.000 0.495 455 A N -0.007 122.882 122.820 0.115 0.000 2.425 455 A HA 0.806 5.126 4.320 0.000 0.000 0.242 455 A C 1.064 178.726 177.584 0.130 0.000 1.077 455 A CA 1.187 53.327 52.037 0.172 0.000 0.781 455 A CB 0.387 19.600 19.000 0.354 0.000 1.020 455 A HN 1.964 nan 8.150 nan 0.000 0.494 456 T N -1.300 113.326 114.554 0.119 0.000 2.949 456 T HA 0.468 4.818 4.350 0.000 0.000 0.287 456 T C 0.834 175.562 174.700 0.046 0.000 1.034 456 T CA -0.319 61.804 62.100 0.039 0.000 1.018 456 T CB 1.259 70.142 68.868 0.024 0.000 1.135 456 T HN 0.545 nan 8.240 nan 0.000 0.532 457 K N 0.595 120.959 120.400 -0.061 0.000 2.211 457 K HA 0.052 4.372 4.320 0.000 0.000 0.204 457 K C 2.206 178.808 176.600 0.003 0.000 1.047 457 K CA 1.757 57.969 56.287 -0.125 0.000 0.935 457 K CB -1.033 31.351 32.500 -0.194 0.000 0.728 457 K HN 0.709 nan 8.250 nan 0.000 0.452 458 A N 0.705 123.540 122.820 0.025 0.000 1.969 458 A HA -0.130 4.190 4.320 0.000 0.000 0.218 458 A C 1.677 179.310 177.584 0.081 0.000 1.169 458 A CA 1.741 53.800 52.037 0.037 0.000 0.635 458 A CB -0.507 18.506 19.000 0.021 0.000 0.810 458 A HN 0.389 nan 8.150 nan 0.000 0.445 459 D N -0.709 119.768 120.400 0.128 0.000 2.117 459 D HA -0.122 4.518 4.640 0.000 0.000 0.197 459 D C 1.568 177.953 176.300 0.141 0.000 0.987 459 D CA 1.122 55.196 54.000 0.123 0.000 0.829 459 D CB -0.360 40.527 40.800 0.145 0.000 0.961 459 D HN 0.430 nan 8.370 nan 0.000 0.460 460 F N 1.592 121.541 119.950 -0.002 0.000 2.102 460 F HA -0.122 4.405 4.527 0.000 0.000 0.298 460 F C 2.165 177.961 175.800 -0.006 0.000 1.105 460 F CA 0.990 59.000 58.000 0.016 0.000 1.239 460 F CB -0.520 38.474 39.000 -0.011 0.000 0.991 460 F HN -0.141 nan 8.300 nan 0.000 0.474 461 D N -0.450 120.049 120.400 0.166 0.000 2.263 461 D HA -0.142 4.498 4.640 0.000 0.000 0.208 461 D C 1.637 177.958 176.300 0.034 0.000 0.971 461 D CA 0.884 54.920 54.000 0.061 0.000 0.867 461 D CB -0.426 40.379 40.800 0.008 0.000 0.929 461 D HN 0.215 nan 8.370 nan 0.000 0.492 462 N N -0.288 118.432 118.700 0.033 0.000 2.412 462 N HA -0.011 4.729 4.740 0.000 0.000 0.184 462 N C -0.199 175.309 175.510 -0.004 0.000 1.101 462 N CA 0.321 53.377 53.050 0.010 0.000 0.881 462 N CB 0.422 38.914 38.487 0.009 0.000 0.969 462 N HN 0.058 nan 8.380 nan 0.000 0.459 463 T N 1.002 115.551 114.554 -0.009 0.000 2.780 463 T HA 0.256 4.606 4.350 0.000 0.000 0.294 463 T C 0.534 175.226 174.700 -0.013 0.000 0.949 463 T CA -0.413 61.669 62.100 -0.031 0.000 1.074 463 T CB 2.161 70.985 68.868 -0.073 0.000 0.910 463 T HN -0.258 nan 8.240 nan 0.000 0.501 464 V N 3.269 123.174 119.914 -0.016 0.000 2.655 464 V HA 0.355 4.475 4.120 0.000 0.000 0.300 464 V C 0.940 177.035 176.094 0.002 0.000 1.044 464 V CA -0.545 61.751 62.300 -0.007 0.000 1.095 464 V CB 0.433 32.250 31.823 -0.009 0.000 0.952 464 V HN 1.100 nan 8.190 nan 0.000 0.485 465 A N 6.172 129.001 122.820 0.014 0.000 2.366 465 A HA 0.635 4.955 4.320 0.000 0.000 0.249 465 A C -0.242 177.371 177.584 0.048 0.000 1.084 465 A CA -0.345 51.714 52.037 0.036 0.000 0.794 465 A CB 0.128 19.150 19.000 0.036 0.000 1.034 465 A HN 0.751 nan 8.150 nan 0.000 0.491 466 I N 1.349 121.959 120.570 0.066 0.000 2.328 466 I HA 0.266 4.436 4.170 0.000 0.000 0.287 466 I C -0.332 175.858 176.117 0.121 0.000 1.012 466 I CA -0.148 61.193 61.300 0.070 0.000 1.195 466 I CB 1.086 39.109 38.000 0.039 0.000 1.350 466 I HN 0.791 nan 8.210 nan 0.000 0.464 467 H N 7.514 126.590 119.070 0.011 0.000 2.524 467 H HA 0.621 5.177 4.556 0.000 0.000 0.353 467 H C -2.503 172.835 175.328 0.017 0.000 1.136 467 H CA -1.848 54.207 56.048 0.012 0.000 1.193 467 H CB 1.673 31.437 29.762 0.004 0.000 1.558 467 H HN 0.312 nan 8.280 nan 0.000 0.515 468 P HA 0.307 nan 4.420 nan 0.000 0.297 468 P C -1.270 175.944 177.300 -0.143 0.000 1.342 468 P CA -0.612 62.137 63.100 -0.585 0.000 0.801 468 P CB 1.360 32.682 31.700 -0.630 0.000 0.920 469 T N -2.013 112.536 114.554 -0.008 0.000 2.812 469 T HA 0.396 4.746 4.350 0.000 0.000 0.294 469 T C 0.701 175.470 174.700 0.116 0.000 1.159 469 T CA -0.519 61.617 62.100 0.061 0.000 1.008 469 T CB 1.194 70.106 68.868 0.073 0.000 1.289 469 T HN -0.049 nan 8.240 nan 0.000 0.514 470 S N 0.490 116.298 115.700 0.179 0.000 2.421 470 S HA -0.010 4.460 4.470 0.000 0.000 0.224 470 S C 2.327 177.071 174.600 0.240 0.000 1.035 470 S CA 1.026 59.396 58.200 0.283 0.000 0.953 470 S CB -0.518 62.907 63.200 0.375 0.000 0.810 470 S HN 0.939 nan 8.310 nan 0.000 0.497 471 S N 2.754 118.584 115.700 0.218 0.000 2.420 471 S HA -0.238 4.232 4.470 0.000 0.000 0.237 471 S C 1.689 176.436 174.600 0.245 0.000 1.023 471 S CA 1.424 59.784 58.200 0.266 0.000 0.991 471 S CB -0.692 62.666 63.200 0.263 0.000 0.792 471 S HN 0.811 nan 8.310 nan 0.000 0.488 472 E N 1.051 121.347 120.200 0.161 0.000 2.338 472 E HA -0.143 4.207 4.350 0.000 0.000 0.197 472 E C 1.535 178.181 176.600 0.076 0.000 1.007 472 E CA 0.931 57.405 56.400 0.123 0.000 0.849 472 E CB -0.263 29.499 29.700 0.103 0.000 0.774 472 E HN 0.459 nan 8.360 nan 0.000 0.506 473 E N 1.164 121.388 120.200 0.040 0.000 2.150 473 E HA -0.094 4.257 4.350 0.000 0.000 0.193 473 E C 2.136 178.752 176.600 0.026 0.000 0.985 473 E CA 0.610 56.997 56.400 -0.022 0.000 0.814 473 E CB -0.149 29.498 29.700 -0.088 0.000 0.752 473 E HN 0.439 nan 8.360 nan 0.000 0.466 474 L N 0.840 122.094 121.223 0.052 0.000 2.362 474 L HA -0.083 4.257 4.340 0.000 0.000 0.219 474 L C 2.026 178.972 176.870 0.128 0.000 1.134 474 L CA 0.627 55.465 54.840 -0.005 0.000 0.807 474 L CB -0.001 41.889 42.059 -0.282 0.000 0.927 474 L HN 0.042 nan 8.230 nan 0.000 0.447 475 V N -5.346 114.663 119.914 0.159 0.000 3.578 475 V HA 0.119 4.239 4.120 0.000 0.000 0.290 475 V C 1.260 177.395 176.094 0.069 0.000 1.376 475 V CA 0.633 63.038 62.300 0.174 0.000 1.083 475 V CB -0.105 31.811 31.823 0.154 0.000 0.911 475 V HN 0.402 nan 8.190 nan 0.000 0.433 476 T N -1.748 112.821 114.554 0.024 0.000 3.339 476 T HA 0.484 4.834 4.350 0.000 0.000 0.292 476 T C 0.034 174.712 174.700 -0.038 0.000 1.012 476 T CA -0.248 61.844 62.100 -0.015 0.000 0.937 476 T CB -0.358 68.496 68.868 -0.023 0.000 1.164 476 T HN 0.304 nan 8.240 nan 0.000 0.509 477 L N 1.949 123.133 121.223 -0.066 0.000 2.367 477 L HA 0.551 4.892 4.340 0.000 0.000 0.275 477 L C 0.758 177.554 176.870 -0.124 0.000 1.129 477 L CA -0.340 54.451 54.840 -0.081 0.000 0.839 477 L CB 0.662 42.646 42.059 -0.124 0.000 1.133 477 L HN 0.207 nan 8.230 nan 0.000 0.453 478 R N 0.000 120.506 120.500 0.009 0.000 2.786 478 R HA 0.000 4.340 4.340 0.000 0.000 0.208 478 R CA 0.000 56.144 56.100 0.072 0.000 0.921 478 R CB 0.000 30.322 30.300 0.036 0.000 0.687 478 R HN 0.000 nan 8.270 nan 0.000 0.535