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 3dne_1_A DATA FIRST_RESID 13 DATA SEQUENCE ESVKEFLAKA KEDFLKKWEN PAQNTAHLDQ FERIKTLGTG SFGRVMLVKH DATA SEQUENCE METGNHYAMK ILDKQKVVKL KQIEHTLNEK RILQAVNFPF LVKLEFSFKD DATA SEQUENCE NSNLYMVMEY VPGGEMFSHL RRIGRFSEPH ARFYAAQIVL TFEYLHSLDL DATA SEQUENCE IYRDLKPENL LIDQQGYIQV TDFGFAKRVK GRTWXLCGTP EYLAPEIILS DATA SEQUENCE KGYNKAVDWW ALGVLIYEMA AGYPPFFADQ PIQIYEKIVS GKVRFPSHFS DATA SEQUENCE SDLKDLLRNL LQVDLTKRFG NLKDGVNDIK NHKWFATTDW IAIYQRKVEA DATA SEQUENCE PFIPKFKGPG DTSNFDDYEE EEIRVXINEK CGKEFSEF 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.611 176.600 0.019 0.000 1.382 13 E CA 0.000 56.403 56.400 0.005 0.000 0.976 13 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 14 S N 1.612 117.323 115.700 0.018 0.000 2.414 14 S HA -0.072 4.849 4.470 0.752 0.000 0.227 14 S C 1.696 176.335 174.600 0.063 0.000 1.022 14 S CA 0.985 59.207 58.200 0.036 0.000 0.958 14 S CB -0.100 63.111 63.200 0.018 0.000 0.797 14 S HN 0.301 nan 8.310 nan 0.000 0.493 15 V N 2.703 122.633 119.914 0.027 0.000 2.233 15 V HA -0.236 4.335 4.120 0.752 0.000 0.247 15 V C 2.740 178.911 176.094 0.128 0.000 1.050 15 V CA 2.164 64.493 62.300 0.050 0.000 1.010 15 V CB -0.767 31.044 31.823 -0.020 0.000 0.637 15 V HN 0.487 nan 8.190 nan 0.000 0.444 16 K N -0.416 120.023 120.400 0.065 0.000 2.089 16 K HA -0.289 4.482 4.320 0.752 0.000 0.210 16 K C 2.139 178.778 176.600 0.065 0.000 1.048 16 K CA 2.303 58.621 56.287 0.052 0.000 0.926 16 K CB -0.238 32.276 32.500 0.023 0.000 0.714 16 K HN 0.614 nan 8.250 nan 0.000 0.448 17 E N -0.246 120.001 120.200 0.079 0.000 2.072 17 E HA -0.155 4.646 4.350 0.752 0.000 0.190 17 E C 1.803 178.459 176.600 0.095 0.000 0.982 17 E CA 0.741 57.183 56.400 0.069 0.000 0.803 17 E CB -0.198 29.540 29.700 0.063 0.000 0.755 17 E HN 0.205 nan 8.360 nan 0.000 0.453 18 F N 1.597 121.544 119.950 -0.004 0.000 2.043 18 F HA -0.297 4.675 4.527 0.741 0.000 0.297 18 F C 1.903 177.727 175.800 0.040 0.000 1.118 18 F CA 1.367 59.369 58.000 0.003 0.000 1.202 18 F CB -0.232 38.744 39.000 -0.040 0.000 0.965 18 F HN -0.008 nan 8.300 nan 0.000 0.482 19 L N 0.345 121.579 121.223 0.018 0.000 2.093 19 L HA -0.065 4.726 4.340 0.752 0.000 0.208 19 L C 2.736 179.537 176.870 -0.115 0.000 1.085 19 L CA 1.771 56.571 54.840 -0.067 0.000 0.755 19 L CB -2.009 40.091 42.059 0.067 0.000 0.904 19 L HN 0.310 nan 8.230 nan 0.000 0.435 20 A N -0.779 122.006 122.820 -0.059 0.000 1.865 20 A HA -0.235 4.536 4.320 0.752 0.000 0.217 20 A C 2.320 179.864 177.584 -0.066 0.000 1.191 20 A CA 1.716 53.722 52.037 -0.051 0.000 0.623 20 A CB -0.423 18.565 19.000 -0.019 0.000 0.826 20 A HN 0.211 nan 8.150 nan 0.000 0.444 21 K N 0.129 120.478 120.400 -0.085 0.000 2.032 21 K HA -0.051 4.720 4.320 0.752 0.000 0.209 21 K C 2.217 178.755 176.600 -0.103 0.000 1.048 21 K CA 1.558 57.796 56.287 -0.082 0.000 0.927 21 K CB -1.143 31.300 32.500 -0.095 0.000 0.712 21 K HN 0.456 nan 8.250 nan 0.000 0.441 22 A N 1.013 123.702 122.820 -0.219 0.000 1.892 22 A HA -0.281 4.490 4.320 0.752 0.000 0.218 22 A C 2.214 179.783 177.584 -0.025 0.000 1.188 22 A CA 2.316 54.270 52.037 -0.138 0.000 0.631 22 A CB -0.525 18.339 19.000 -0.228 0.000 0.822 22 A HN 0.365 nan 8.150 nan 0.000 0.447 23 K N -0.423 119.931 120.400 -0.076 0.000 2.097 23 K HA -0.164 4.608 4.320 0.752 0.000 0.206 23 K C 1.965 178.613 176.600 0.080 0.000 1.049 23 K CA 1.574 57.847 56.287 -0.022 0.000 0.933 23 K CB -0.157 32.297 32.500 -0.076 0.000 0.717 23 K HN 0.651 nan 8.250 nan 0.000 0.442 24 E N 0.415 120.639 120.200 0.041 0.000 2.051 24 E HA -0.196 4.605 4.350 0.752 0.000 0.192 24 E C 1.704 178.350 176.600 0.075 0.000 0.991 24 E CA 1.490 57.920 56.400 0.051 0.000 0.799 24 E CB -0.036 29.679 29.700 0.026 0.000 0.748 24 E HN 0.324 nan 8.360 nan 0.000 0.449 25 D N 0.152 120.599 120.400 0.078 0.000 2.106 25 D HA -0.189 4.902 4.640 0.752 0.000 0.191 25 D C 1.664 178.051 176.300 0.146 0.000 0.997 25 D CA 0.951 55.008 54.000 0.095 0.000 0.834 25 D CB -0.381 40.479 40.800 0.099 0.000 0.956 25 D HN 0.109 nan 8.370 nan 0.000 0.448 26 F N 0.807 120.780 119.950 0.038 0.000 2.113 26 F HA -0.146 4.832 4.527 0.751 0.000 0.297 26 F C 1.958 177.819 175.800 0.101 0.000 1.103 26 F CA 0.808 58.845 58.000 0.062 0.000 1.248 26 F CB -0.142 38.851 39.000 -0.011 0.000 0.999 26 F HN -0.127 nan 8.300 nan 0.000 0.475 27 L N 1.027 122.331 121.223 0.136 0.000 2.131 27 L HA -0.179 4.612 4.340 0.752 0.000 0.210 27 L C 2.269 179.149 176.870 0.016 0.000 1.092 27 L CA 1.574 56.444 54.840 0.050 0.000 0.759 27 L CB -1.349 40.789 42.059 0.132 0.000 0.903 27 L HN 0.188 nan 8.230 nan 0.000 0.435 28 K N -0.481 119.928 120.400 0.015 0.000 2.057 28 K HA -0.185 4.586 4.320 0.752 0.000 0.207 28 K C 2.031 178.607 176.600 -0.040 0.000 1.049 28 K CA 1.345 57.632 56.287 -0.001 0.000 0.931 28 K CB -0.049 32.457 32.500 0.009 0.000 0.714 28 K HN 0.315 nan 8.250 nan 0.000 0.440 29 K N -0.116 120.241 120.400 -0.072 0.000 2.167 29 K HA -0.113 4.658 4.320 0.752 0.000 0.203 29 K C 1.872 178.377 176.600 -0.160 0.000 1.052 29 K CA 0.774 57.000 56.287 -0.101 0.000 0.956 29 K CB -0.103 32.351 32.500 -0.075 0.000 0.735 29 K HN 0.363 nan 8.250 nan 0.000 0.451 30 W N 2.645 123.648 121.300 -0.495 0.000 2.338 30 W HA -0.204 4.906 4.660 0.750 0.000 0.304 30 W C 1.037 177.403 176.519 -0.255 0.000 1.212 30 W CA 1.422 58.449 57.345 -0.530 0.000 1.264 30 W CB 0.200 29.161 29.460 -0.831 0.000 1.142 30 W HN 0.034 nan 8.180 nan 0.000 0.512 31 E N -0.377 119.736 120.200 -0.145 0.000 2.299 31 E HA -0.075 4.726 4.350 0.752 0.000 0.193 31 E C 0.265 176.760 176.600 -0.175 0.000 0.998 31 E CA 0.709 57.006 56.400 -0.172 0.000 0.851 31 E CB -0.418 29.279 29.700 -0.006 0.000 0.795 31 E HN 0.407 nan 8.360 nan 0.000 0.492 32 N N 1.155 119.767 118.700 -0.146 0.000 2.765 32 N HA 0.176 5.367 4.740 0.752 0.000 0.277 32 N C -2.764 172.672 175.510 -0.124 0.000 1.750 32 N CA -1.491 51.489 53.050 -0.117 0.000 0.827 32 N CB 0.976 39.423 38.487 -0.067 0.000 1.200 32 N HN -0.175 nan 8.380 nan 0.000 0.494 33 P HA 0.088 nan 4.420 nan 0.000 0.268 33 P C -0.578 176.658 177.300 -0.108 0.000 1.205 33 P CA -0.196 62.807 63.100 -0.161 0.000 0.771 33 P CB 0.835 32.402 31.700 -0.222 0.000 0.858 34 A N 3.384 126.152 122.820 -0.085 0.000 2.498 34 A HA 0.172 4.943 4.320 0.752 0.000 0.239 34 A C 0.038 177.588 177.584 -0.057 0.000 1.068 34 A CA 0.398 52.404 52.037 -0.050 0.000 0.766 34 A CB -0.255 18.725 19.000 -0.035 0.000 1.003 34 A HN 0.585 nan 8.150 nan 0.000 0.497 35 Q N 0.536 120.331 119.800 -0.007 0.000 2.315 35 Q HA 0.335 5.127 4.340 0.752 0.000 0.273 35 Q C -0.759 175.297 176.000 0.094 0.000 1.053 35 Q CA -0.769 55.046 55.803 0.020 0.000 0.817 35 Q CB 1.715 30.467 28.738 0.025 0.000 1.326 35 Q HN 0.951 nan 8.270 nan 0.000 0.423 36 N N 0.710 119.512 118.700 0.170 0.000 2.726 36 N HA -0.157 5.034 4.740 0.752 0.000 0.253 36 N C -0.254 175.376 175.510 0.201 0.000 1.059 36 N CA 1.270 54.456 53.050 0.227 0.000 0.701 36 N CB -0.870 37.718 38.487 0.169 0.000 0.899 36 N HN 0.728 nan 8.380 nan 0.000 0.548 37 T N -2.561 112.153 114.554 0.266 0.000 3.092 37 T HA 0.709 5.510 4.350 0.752 0.000 0.258 37 T C 0.607 175.455 174.700 0.248 0.000 1.031 37 T CA 0.403 62.659 62.100 0.261 0.000 0.925 37 T CB 0.514 69.559 68.868 0.296 0.000 1.036 37 T HN 0.692 nan 8.240 nan 0.000 0.544 38 A N 0.433 123.324 122.820 0.118 0.000 2.524 38 A HA 0.758 5.529 4.320 0.752 0.000 0.303 38 A C -1.637 175.572 177.584 -0.625 0.000 1.195 38 A CA -1.043 50.849 52.037 -0.240 0.000 0.651 38 A CB 0.974 19.733 19.000 -0.402 0.000 1.323 38 A HN 0.583 nan 8.150 nan 0.000 0.479 39 H N -0.932 117.604 119.070 -0.891 0.000 2.895 39 H HA 0.574 5.581 4.556 0.752 0.000 0.373 39 H C 0.432 175.212 175.328 -0.914 0.000 1.174 39 H CA -0.671 54.757 56.048 -1.034 0.000 1.144 39 H CB 1.429 30.914 29.762 -0.462 0.000 1.793 39 H HN 0.542 nan 8.280 nan 0.000 0.551 40 L N 1.333 121.967 121.223 -0.981 0.000 2.079 40 L HA -0.144 4.647 4.340 0.752 0.000 0.210 40 L C 0.567 177.498 176.870 0.102 0.000 1.081 40 L CA 1.801 56.476 54.840 -0.275 0.000 0.752 40 L CB -0.181 41.670 42.059 -0.346 0.000 0.896 40 L HN 0.782 nan 8.230 nan 0.000 0.433 41 D N -0.429 120.150 120.400 0.298 0.000 2.392 41 D HA -0.149 4.942 4.640 0.752 0.000 0.228 41 D C 1.813 178.081 176.300 -0.053 0.000 1.003 41 D CA 0.649 54.718 54.000 0.114 0.000 0.917 41 D CB 0.033 40.848 40.800 0.026 0.000 0.890 41 D HN 0.521 nan 8.370 nan 0.000 0.532 42 Q N -0.857 118.848 119.800 -0.159 0.000 2.403 42 Q HA 0.116 4.908 4.340 0.752 0.000 0.203 42 Q C -0.326 175.303 176.000 -0.618 0.000 0.932 42 Q CA 0.267 55.791 55.803 -0.464 0.000 0.945 42 Q CB 0.356 28.718 28.738 -0.626 0.000 1.045 42 Q HN 0.199 nan 8.270 nan 0.000 0.511 43 F N 0.122 120.057 119.950 -0.024 0.000 2.551 43 F HA 0.305 5.283 4.527 0.752 0.000 0.316 43 F C 0.006 175.815 175.800 0.014 0.000 1.089 43 F CA -1.141 56.879 58.000 0.033 0.000 0.915 43 F CB 1.698 40.733 39.000 0.058 0.000 1.186 43 F HN -0.202 nan 8.300 nan 0.000 0.456 44 E N 3.144 123.458 120.200 0.191 0.000 2.174 44 E HA 0.335 5.137 4.350 0.752 0.000 0.282 44 E C -0.687 175.996 176.600 0.139 0.000 0.992 44 E CA -0.734 55.736 56.400 0.118 0.000 0.803 44 E CB 0.839 30.575 29.700 0.060 0.000 1.090 44 E HN 0.577 nan 8.360 nan 0.000 0.396 45 R N 4.367 124.932 120.500 0.108 0.000 2.298 45 R HA 0.248 5.039 4.340 0.752 0.000 0.310 45 R C 0.735 177.073 176.300 0.064 0.000 1.068 45 R CA 0.116 56.266 56.100 0.084 0.000 0.957 45 R CB 0.785 31.128 30.300 0.072 0.000 1.003 45 R HN 0.627 nan 8.270 nan 0.000 0.454 46 I N 1.079 121.679 120.570 0.051 0.000 3.136 46 I HA 0.131 4.752 4.170 0.752 0.000 0.262 46 I C 0.450 176.582 176.117 0.026 0.000 1.132 46 I CA 0.292 61.617 61.300 0.041 0.000 1.450 46 I CB 0.363 38.392 38.000 0.048 0.000 1.315 46 I HN 0.382 nan 8.210 nan 0.000 0.460 47 K N 0.259 120.661 120.400 0.004 0.000 2.589 47 K HA 0.260 5.031 4.320 0.752 0.000 0.265 47 K C -1.273 175.323 176.600 -0.007 0.000 0.935 47 K CA -0.427 55.868 56.287 0.015 0.000 0.850 47 K CB 2.025 34.539 32.500 0.023 0.000 1.372 47 K HN -0.178 nan 8.250 nan 0.000 0.420 48 T N 4.268 118.837 114.554 0.025 0.000 2.814 48 T HA 0.215 5.016 4.350 0.752 0.000 0.297 48 T C 1.221 175.914 174.700 -0.013 0.000 0.956 48 T CA -0.163 61.925 62.100 -0.021 0.000 1.123 48 T CB 0.329 69.196 68.868 -0.002 0.000 0.902 48 T HN 0.427 nan 8.240 nan 0.000 0.528 49 L N 2.163 123.296 121.223 -0.149 0.000 2.513 49 L HA 0.413 5.204 4.340 0.752 0.000 0.222 49 L C 1.293 178.003 176.870 -0.267 0.000 1.096 49 L CA -0.185 54.559 54.840 -0.160 0.000 0.857 49 L CB 0.029 41.814 42.059 -0.458 0.000 1.026 49 L HN 0.753 nan 8.230 nan 0.000 0.469 50 G N -0.406 108.027 108.800 -0.612 0.000 2.556 50 G HA2 0.475 4.886 3.960 0.752 0.000 0.294 50 G HA3 0.475 4.886 3.960 0.752 0.000 0.294 50 G C -1.153 173.347 174.900 -0.666 0.000 1.516 50 G CA -0.145 44.460 45.100 -0.826 0.000 0.824 50 G HN -0.112 nan 8.290 nan 0.000 0.535 51 T N -1.833 112.386 114.554 -0.558 0.000 2.901 51 T HA 0.945 5.746 4.350 0.752 0.000 0.293 51 T C 0.209 174.796 174.700 -0.189 0.000 1.084 51 T CA -0.112 61.818 62.100 -0.284 0.000 1.008 51 T CB 2.192 70.967 68.868 -0.154 0.000 1.170 51 T HN 1.988 nan 8.240 nan 0.000 0.509 52 G N -0.259 108.426 108.800 -0.192 0.000 2.721 52 G HA2 0.501 4.912 3.960 0.752 0.000 0.296 52 G HA3 0.501 4.912 3.960 0.752 0.000 0.296 52 G C 0.496 175.299 174.900 -0.162 0.000 1.383 52 G CA -0.184 44.797 45.100 -0.198 0.000 0.788 52 G HN 0.986 nan 8.290 nan 0.000 0.500 53 S N -0.871 114.762 115.700 -0.111 0.000 2.481 53 S HA 0.014 4.935 4.470 0.752 0.000 0.231 53 S C 1.437 176.128 174.600 0.151 0.000 0.996 53 S CA 1.565 59.797 58.200 0.054 0.000 0.942 53 S CB -0.402 62.890 63.200 0.154 0.000 0.768 53 S HN 0.849 nan 8.310 nan 0.000 0.520 54 F N -0.551 119.381 119.950 -0.030 0.000 2.706 54 F HA 0.766 5.744 4.527 0.752 0.000 0.313 54 F C 0.787 176.528 175.800 -0.099 0.000 1.096 54 F CA -0.510 57.457 58.000 -0.055 0.000 1.219 54 F CB 0.174 39.148 39.000 -0.042 0.000 1.051 54 F HN 0.297 nan 8.300 nan 0.000 0.568 55 G N 1.176 109.820 108.800 -0.260 0.000 2.500 55 G HA2 0.611 5.022 3.960 0.752 0.000 0.299 55 G HA3 0.611 5.022 3.960 0.752 0.000 0.299 55 G C -1.717 173.042 174.900 -0.234 0.000 1.242 55 G CA -0.760 44.205 45.100 -0.224 0.000 0.859 55 G HN 0.431 nan 8.290 nan 0.000 0.481 56 R N -2.027 118.344 120.500 -0.215 0.000 2.733 56 R HA 0.754 5.545 4.340 0.752 0.000 0.272 56 R C -2.146 174.046 176.300 -0.181 0.000 1.029 56 R CA -0.828 55.150 56.100 -0.203 0.000 0.888 56 R CB 1.603 31.806 30.300 -0.162 0.000 1.251 56 R HN 0.602 nan 8.270 nan 0.000 0.464 57 V N 2.120 121.924 119.914 -0.184 0.000 2.531 57 V HA 0.489 5.060 4.120 0.752 0.000 0.301 57 V C -0.400 175.609 176.094 -0.141 0.000 1.034 57 V CA -0.620 61.596 62.300 -0.140 0.000 0.865 57 V CB 1.696 33.446 31.823 -0.122 0.000 0.995 57 V HN 0.654 nan 8.190 nan 0.000 0.424 58 M N 4.592 124.133 119.600 -0.098 0.000 2.456 58 M HA 0.520 5.451 4.480 0.752 0.000 0.324 58 M C -0.648 175.592 176.300 -0.099 0.000 1.124 58 M CA -0.711 54.535 55.300 -0.089 0.000 0.959 58 M CB 2.423 34.998 32.600 -0.042 0.000 1.692 58 M HN 0.417 nan 8.290 nan 0.000 0.444 59 L N 4.022 125.153 121.223 -0.154 0.000 2.455 59 L HA 0.355 5.146 4.340 0.752 0.000 0.272 59 L C -0.635 176.204 176.870 -0.051 0.000 1.174 59 L CA -0.183 54.527 54.840 -0.216 0.000 0.869 59 L CB 0.482 42.333 42.059 -0.347 0.000 1.130 59 L HN 0.641 nan 8.230 nan 0.000 0.474 60 V N 2.202 122.136 119.914 0.033 0.000 3.040 60 V HA 0.589 5.160 4.120 0.752 0.000 0.312 60 V C -0.854 175.376 176.094 0.225 0.000 1.115 60 V CA -1.152 61.239 62.300 0.152 0.000 0.998 60 V CB 2.038 33.963 31.823 0.171 0.000 1.042 60 V HN 0.772 nan 8.190 nan 0.000 0.433 61 K N 1.128 121.647 120.400 0.198 0.000 2.274 61 K HA 0.463 5.234 4.320 0.752 0.000 0.262 61 K C -1.064 175.684 176.600 0.248 0.000 0.961 61 K CA -0.728 55.590 56.287 0.052 0.000 0.833 61 K CB 0.995 33.413 32.500 -0.137 0.000 1.102 61 K HN 1.053 nan 8.250 nan 0.000 0.436 62 H N 4.746 123.940 119.070 0.207 0.000 2.934 62 H HA 0.090 5.098 4.556 0.754 0.000 0.273 62 H C 0.867 176.134 175.328 -0.102 0.000 1.121 62 H CA 0.277 56.332 56.048 0.012 0.000 1.451 62 H CB 0.538 30.458 29.762 0.263 0.000 1.469 62 H HN 0.722 nan 8.280 nan 0.000 0.476 63 M N 2.595 121.983 119.600 -0.354 0.000 2.108 63 M HA -0.211 4.720 4.480 0.752 0.000 0.257 63 M C 2.262 178.346 176.300 -0.360 0.000 1.071 63 M CA 2.054 57.168 55.300 -0.310 0.000 1.093 63 M CB -0.151 32.285 32.600 -0.272 0.000 1.345 63 M HN 0.770 nan 8.290 nan 0.000 0.403 64 E N -0.674 119.154 120.200 -0.620 0.000 2.110 64 E HA -0.194 4.607 4.350 0.752 0.000 0.193 64 E C 1.626 178.108 176.600 -0.198 0.000 0.988 64 E CA 1.756 57.910 56.400 -0.410 0.000 0.804 64 E CB 0.117 29.540 29.700 -0.462 0.000 0.745 64 E HN 0.671 nan 8.360 nan 0.000 0.458 65 T N -4.677 109.801 114.554 -0.125 0.000 2.990 65 T HA 0.298 5.099 4.350 0.752 0.000 0.250 65 T C 1.480 176.195 174.700 0.025 0.000 1.041 65 T CA 0.537 62.671 62.100 0.056 0.000 1.010 65 T CB 0.788 69.811 68.868 0.259 0.000 1.003 65 T HN 0.277 nan 8.240 nan 0.000 0.499 66 G N 2.129 110.914 108.800 -0.025 0.000 2.184 66 G HA2 -0.265 4.146 3.960 0.752 0.000 0.264 66 G HA3 -0.265 4.146 3.960 0.752 0.000 0.264 66 G C -0.022 174.820 174.900 -0.097 0.000 0.975 66 G CA 0.006 45.067 45.100 -0.066 0.000 0.642 66 G HN 0.619 nan 8.290 nan 0.000 0.536 67 N N 0.998 119.703 118.700 0.008 0.000 2.508 67 N HA 0.250 5.441 4.740 0.752 0.000 0.264 67 N C 0.052 175.403 175.510 -0.265 0.000 1.216 67 N CA 0.132 53.118 53.050 -0.106 0.000 0.943 67 N CB 0.259 38.675 38.487 -0.119 0.000 1.113 67 N HN 0.352 nan 8.380 nan 0.000 0.447 68 H N 1.599 120.552 119.070 -0.194 0.000 2.502 68 H HA 0.270 5.276 4.556 0.750 0.000 0.327 68 H C -0.506 174.603 175.328 -0.366 0.000 1.099 68 H CA 0.274 56.228 56.048 -0.157 0.000 1.323 68 H CB 0.652 30.370 29.762 -0.074 0.000 1.450 68 H HN 0.459 nan 8.280 nan 0.000 0.502 69 Y N -0.481 119.963 120.300 0.241 0.000 2.605 69 Y HA 0.455 5.453 4.550 0.747 0.000 0.343 69 Y C -0.129 175.827 175.900 0.093 0.000 1.036 69 Y CA -1.105 57.123 58.100 0.213 0.000 1.065 69 Y CB 1.591 40.180 38.460 0.215 0.000 1.288 69 Y HN 0.669 nan 8.280 nan 0.000 0.481 70 A N 2.968 125.971 122.820 0.305 0.000 2.249 70 A HA 0.623 5.394 4.320 0.752 0.000 0.314 70 A C -0.703 176.935 177.584 0.089 0.000 1.290 70 A CA -0.601 51.524 52.037 0.147 0.000 0.893 70 A CB 0.153 19.269 19.000 0.192 0.000 1.165 70 A HN 0.780 nan 8.150 nan 0.000 0.530 71 M N 3.936 123.538 119.600 0.004 0.000 2.101 71 M HA 0.374 5.305 4.480 0.752 0.000 0.340 71 M C -0.376 175.898 176.300 -0.042 0.000 1.057 71 M CA -0.416 54.858 55.300 -0.043 0.000 0.984 71 M CB 0.766 33.298 32.600 -0.114 0.000 1.560 71 M HN 0.666 nan 8.290 nan 0.000 0.435 72 K N 6.393 126.766 120.400 -0.046 0.000 2.258 72 K HA 0.499 5.270 4.320 0.752 0.000 0.284 72 K C -1.507 175.005 176.600 -0.146 0.000 1.051 72 K CA -0.354 55.882 56.287 -0.085 0.000 0.923 72 K CB 0.709 33.178 32.500 -0.053 0.000 1.046 72 K HN 0.792 nan 8.250 nan 0.000 0.474 73 I N 5.632 126.082 120.570 -0.200 0.000 2.389 73 I HA 0.242 4.863 4.170 0.752 0.000 0.288 73 I C -1.123 174.788 176.117 -0.344 0.000 0.999 73 I CA -1.222 59.860 61.300 -0.363 0.000 1.129 73 I CB 1.399 39.251 38.000 -0.246 0.000 1.288 73 I HN 0.389 nan 8.210 nan 0.000 0.444 74 L N 5.465 126.423 121.223 -0.441 0.000 2.333 74 L HA 0.380 5.171 4.340 0.752 0.000 0.280 74 L C -0.081 176.590 176.870 -0.331 0.000 1.004 74 L CA -0.457 54.218 54.840 -0.275 0.000 0.820 74 L CB 1.345 43.285 42.059 -0.199 0.000 1.247 74 L HN 0.493 nan 8.230 nan 0.000 0.416 75 D N 3.152 123.448 120.400 -0.174 0.000 2.338 75 D HA 0.060 5.151 4.640 0.752 0.000 0.255 75 D C 0.976 177.169 176.300 -0.179 0.000 1.237 75 D CA 0.062 53.961 54.000 -0.168 0.000 0.883 75 D CB 1.088 41.843 40.800 -0.074 0.000 1.087 75 D HN 0.456 nan 8.370 nan 0.000 0.485 76 K N 2.540 122.762 120.400 -0.296 0.000 2.074 76 K HA -0.209 4.562 4.320 0.752 0.000 0.209 76 K C 1.860 178.451 176.600 -0.014 0.000 1.048 76 K CA 1.328 57.419 56.287 -0.326 0.000 0.926 76 K CB 0.172 32.471 32.500 -0.335 0.000 0.713 76 K HN 0.576 nan 8.250 nan 0.000 0.444 77 Q N 0.552 120.346 119.800 -0.010 0.000 2.084 77 Q HA -0.147 4.644 4.340 0.752 0.000 0.202 77 Q C 1.953 177.966 176.000 0.022 0.000 0.978 77 Q CA 1.375 57.194 55.803 0.026 0.000 0.844 77 Q CB 0.014 28.759 28.738 0.012 0.000 0.898 77 Q HN 0.275 nan 8.270 nan 0.000 0.426 78 K N 0.072 120.482 120.400 0.016 0.000 2.057 78 K HA -0.093 4.678 4.320 0.752 0.000 0.206 78 K C 2.151 178.743 176.600 -0.013 0.000 1.050 78 K CA 1.223 57.535 56.287 0.042 0.000 0.935 78 K CB -0.162 32.400 32.500 0.103 0.000 0.715 78 K HN 0.002 nan 8.250 nan 0.000 0.439 79 V N 1.493 121.372 119.914 -0.059 0.000 2.278 79 V HA -0.283 4.288 4.120 0.752 0.000 0.251 79 V C 2.338 178.382 176.094 -0.084 0.000 1.062 79 V CA 1.804 63.978 62.300 -0.209 0.000 1.038 79 V CB -0.554 31.228 31.823 -0.068 0.000 0.646 79 V HN 0.099 nan 8.190 nan 0.000 0.447 80 V N -0.669 119.269 119.914 0.040 0.000 2.307 80 V HA -0.254 4.317 4.120 0.752 0.000 0.245 80 V C 2.415 178.494 176.094 -0.025 0.000 1.045 80 V CA 2.070 64.379 62.300 0.015 0.000 1.024 80 V CB -0.701 31.150 31.823 0.047 0.000 0.651 80 V HN 0.504 nan 8.190 nan 0.000 0.449 81 K N -0.259 120.134 120.400 -0.013 0.000 2.103 81 K HA -0.103 4.668 4.320 0.752 0.000 0.207 81 K C 1.817 178.405 176.600 -0.020 0.000 1.048 81 K CA 1.305 57.587 56.287 -0.009 0.000 0.930 81 K CB -0.222 32.283 32.500 0.010 0.000 0.716 81 K HN 0.362 nan 8.250 nan 0.000 0.444 82 L N 0.686 121.877 121.223 -0.053 0.000 2.591 82 L HA 0.042 4.833 4.340 0.752 0.000 0.228 82 L C -0.010 176.817 176.870 -0.071 0.000 1.133 82 L CA 0.211 55.017 54.840 -0.056 0.000 0.880 82 L CB -0.017 41.990 42.059 -0.088 0.000 1.033 82 L HN 0.125 nan 8.230 nan 0.000 0.450 83 K N 0.095 120.445 120.400 -0.083 0.000 3.117 83 K HA -0.209 4.562 4.320 0.752 0.000 0.269 83 K C 0.235 176.759 176.600 -0.128 0.000 1.098 83 K CA 0.178 56.410 56.287 -0.091 0.000 0.785 83 K CB -1.086 31.376 32.500 -0.063 0.000 1.242 83 K HN 0.286 nan 8.250 nan 0.000 0.491 84 Q N -0.469 119.236 119.800 -0.158 0.000 2.172 84 Q HA 0.262 5.053 4.340 0.752 0.000 0.217 84 Q C 1.584 177.546 176.000 -0.063 0.000 0.832 84 Q CA -0.007 55.704 55.803 -0.153 0.000 1.010 84 Q CB 0.277 28.772 28.738 -0.404 0.000 1.133 84 Q HN 0.474 nan 8.270 nan 0.000 0.489 85 I N 0.313 120.845 120.570 -0.064 0.000 2.127 85 I HA -0.313 4.308 4.170 0.752 0.000 0.241 85 I C 2.251 178.385 176.117 0.028 0.000 1.075 85 I CA 1.475 62.758 61.300 -0.027 0.000 1.334 85 I CB -0.003 37.836 38.000 -0.268 0.000 1.040 85 I HN 0.159 nan 8.210 nan 0.000 0.405 86 E N 0.510 120.684 120.200 -0.044 0.000 2.077 86 E HA -0.227 4.575 4.350 0.752 0.000 0.193 86 E C 2.070 178.779 176.600 0.181 0.000 0.989 86 E CA 1.631 58.047 56.400 0.027 0.000 0.800 86 E CB -0.213 29.464 29.700 -0.038 0.000 0.746 86 E HN 0.541 nan 8.360 nan 0.000 0.452 87 H N -1.463 117.683 119.070 0.128 0.000 2.387 87 H HA -0.082 4.927 4.556 0.755 0.000 0.299 87 H C 1.820 177.254 175.328 0.176 0.000 1.099 87 H CA 1.398 57.546 56.048 0.167 0.000 1.315 87 H CB 0.150 30.022 29.762 0.184 0.000 1.380 87 H HN 0.160 nan 8.280 nan 0.000 0.513 88 T N 0.820 115.558 114.554 0.306 0.000 2.857 88 T HA -0.070 4.732 4.350 0.752 0.000 0.266 88 T C 2.149 177.075 174.700 0.377 0.000 1.048 88 T CA 0.662 62.954 62.100 0.320 0.000 1.139 88 T CB -0.094 68.960 68.868 0.310 0.000 0.874 88 T HN 0.209 nan 8.240 nan 0.000 0.455 89 L N 1.087 122.517 121.223 0.346 0.000 2.056 89 L HA -0.094 4.697 4.340 0.752 0.000 0.207 89 L C 2.573 179.567 176.870 0.207 0.000 1.078 89 L CA 0.879 55.887 54.840 0.280 0.000 0.749 89 L CB -0.701 41.476 42.059 0.196 0.000 0.901 89 L HN 0.187 nan 8.230 nan 0.000 0.433 90 N N 0.353 119.204 118.700 0.251 0.000 2.036 90 N HA -0.268 4.923 4.740 0.752 0.000 0.195 90 N C 1.737 177.428 175.510 0.301 0.000 1.037 90 N CA 1.684 54.913 53.050 0.298 0.000 0.855 90 N CB -0.315 38.369 38.487 0.329 0.000 1.033 90 N HN 0.411 nan 8.380 nan 0.000 0.423 91 E N 0.877 121.249 120.200 0.286 0.000 2.038 91 E HA -0.210 4.591 4.350 0.752 0.000 0.195 91 E C 1.918 178.639 176.600 0.201 0.000 1.000 91 E CA 1.248 57.822 56.400 0.289 0.000 0.803 91 E CB 0.035 29.894 29.700 0.265 0.000 0.750 91 E HN 0.158 nan 8.360 nan 0.000 0.448 92 K N 0.799 121.276 120.400 0.128 0.000 2.057 92 K HA -0.176 4.595 4.320 0.752 0.000 0.206 92 K C 2.336 178.888 176.600 -0.079 0.000 1.050 92 K CA 1.202 57.446 56.287 -0.071 0.000 0.935 92 K CB -0.199 32.053 32.500 -0.413 0.000 0.715 92 K HN 0.054 nan 8.250 nan 0.000 0.439 93 R N 0.484 120.973 120.500 -0.018 0.000 2.092 93 R HA -0.034 4.757 4.340 0.752 0.000 0.231 93 R C 2.391 178.794 176.300 0.171 0.000 1.119 93 R CA 1.201 57.278 56.100 -0.039 0.000 0.970 93 R CB -0.136 30.072 30.300 -0.153 0.000 0.864 93 R HN 0.197 nan 8.270 nan 0.000 0.440 94 I N 0.444 121.219 120.570 0.341 0.000 2.233 94 I HA -0.270 4.351 4.170 0.752 0.000 0.243 94 I C 2.290 178.547 176.117 0.234 0.000 1.093 94 I CA 0.944 62.519 61.300 0.459 0.000 1.380 94 I CB -0.218 38.079 38.000 0.496 0.000 1.067 94 I HN 0.220 nan 8.210 nan 0.000 0.413 95 L N 0.740 121.997 121.223 0.055 0.000 2.042 95 L HA -0.256 4.535 4.340 0.752 0.000 0.210 95 L C 2.717 179.572 176.870 -0.026 0.000 1.076 95 L CA 1.704 56.486 54.840 -0.096 0.000 0.749 95 L CB -0.531 41.450 42.059 -0.130 0.000 0.893 95 L HN 0.432 nan 8.230 nan 0.000 0.432 96 Q N -0.468 119.322 119.800 -0.018 0.000 2.364 96 Q HA -0.108 4.684 4.340 0.752 0.000 0.209 96 Q C 1.603 177.612 176.000 0.014 0.000 0.977 96 Q CA 1.609 57.393 55.803 -0.031 0.000 0.885 96 Q CB -0.298 28.392 28.738 -0.080 0.000 0.941 96 Q HN 0.371 nan 8.270 nan 0.000 0.464 97 A N 0.527 123.397 122.820 0.084 0.000 2.140 97 A HA 0.354 5.125 4.320 0.752 0.000 0.209 97 A C 0.861 178.647 177.584 0.337 0.000 1.181 97 A CA 0.227 52.322 52.037 0.098 0.000 0.824 97 A CB 0.135 19.061 19.000 -0.123 0.000 0.879 97 A HN 0.317 nan 8.150 nan 0.000 0.480 98 V N -0.997 119.143 119.914 0.377 0.000 3.036 98 V HA 0.489 5.061 4.120 0.752 0.000 0.308 98 V C -0.231 176.036 176.094 0.287 0.000 1.070 98 V CA -0.686 61.890 62.300 0.460 0.000 1.056 98 V CB 1.337 33.400 31.823 0.400 0.000 1.084 98 V HN 0.439 nan 8.190 nan 0.000 0.471 99 N N 1.152 120.033 118.700 0.302 0.000 2.699 99 N HA 0.368 5.559 4.740 0.752 0.000 0.271 99 N C -2.316 173.190 175.510 -0.007 0.000 1.216 99 N CA -0.294 52.829 53.050 0.122 0.000 0.844 99 N CB 1.677 40.241 38.487 0.127 0.000 1.462 99 N HN 0.741 nan 8.380 nan 0.000 0.555 100 F N 4.353 124.119 119.950 -0.306 0.000 2.650 100 F HA 0.498 5.459 4.527 0.724 0.000 0.310 100 F C -1.969 173.598 175.800 -0.389 0.000 1.112 100 F CA -1.562 56.161 58.000 -0.461 0.000 0.986 100 F CB 1.800 40.316 39.000 -0.806 0.000 1.285 100 F HN 0.208 nan 8.300 nan 0.000 0.440 101 P HA -0.088 nan 4.420 nan 0.000 0.222 101 P C 0.639 177.506 177.300 -0.721 0.000 1.147 101 P CA 1.356 63.863 63.100 -0.989 0.000 0.790 101 P CB -0.045 30.770 31.700 -1.475 0.000 0.780 102 F N -0.591 119.298 119.950 -0.102 0.000 2.660 102 F HA 0.304 4.886 4.527 0.093 0.000 0.297 102 F C 0.926 176.820 175.800 0.157 0.000 1.132 102 F CA -0.502 57.549 58.000 0.084 0.000 1.372 102 F CB -0.690 38.396 39.000 0.143 0.000 1.003 102 F HN -0.212 nan 8.300 nan 0.000 0.524 103 L N 0.058 121.404 121.223 0.204 0.000 2.362 103 L HA 0.447 5.238 4.340 0.752 0.000 0.275 103 L C -0.044 176.904 176.870 0.130 0.000 0.998 103 L CA -1.080 53.885 54.840 0.208 0.000 0.820 103 L CB 2.398 44.565 42.059 0.179 0.000 1.270 103 L HN -0.265 nan 8.230 nan 0.000 0.415 104 V N 3.961 123.968 119.914 0.155 0.000 2.788 104 V HA -0.010 4.561 4.120 0.752 0.000 0.307 104 V C 0.231 176.359 176.094 0.057 0.000 1.069 104 V CA 0.139 62.512 62.300 0.122 0.000 1.173 104 V CB 0.716 32.639 31.823 0.167 0.000 0.925 104 V HN 0.636 nan 8.190 nan 0.000 0.492 105 K N 5.955 126.390 120.400 0.058 0.000 2.253 105 K HA 0.334 5.105 4.320 0.752 0.000 0.277 105 K C -0.688 175.927 176.600 0.024 0.000 1.053 105 K CA -0.638 55.665 56.287 0.025 0.000 0.892 105 K CB 1.394 33.907 32.500 0.023 0.000 1.102 105 K HN 0.526 nan 8.250 nan 0.000 0.469 106 L N 4.209 125.420 121.223 -0.020 0.000 2.325 106 L HA 0.067 4.858 4.340 0.752 0.000 0.284 106 L C 0.974 177.770 176.870 -0.123 0.000 1.089 106 L CA 0.575 55.392 54.840 -0.039 0.000 0.836 106 L CB 0.445 42.474 42.059 -0.048 0.000 1.184 106 L HN 0.564 nan 8.230 nan 0.000 0.444 107 E N 4.391 124.462 120.200 -0.216 0.000 2.166 107 E HA 0.156 4.957 4.350 0.752 0.000 0.192 107 E C -0.586 175.480 176.600 -0.889 0.000 0.967 107 E CA 0.845 56.887 56.400 -0.598 0.000 0.840 107 E CB 0.267 29.517 29.700 -0.749 0.000 0.795 107 E HN 0.510 nan 8.360 nan 0.000 0.470 108 F N -0.603 119.301 119.950 -0.077 0.000 2.631 108 F HA 0.335 5.317 4.527 0.757 0.000 0.308 108 F C -0.131 175.696 175.800 0.046 0.000 1.097 108 F CA -1.099 56.910 58.000 0.016 0.000 0.952 108 F CB 1.812 40.871 39.000 0.098 0.000 1.307 108 F HN -0.298 nan 8.300 nan 0.000 0.450 109 S N 1.368 117.256 115.700 0.313 0.000 2.564 109 S HA 0.955 5.876 4.470 0.752 0.000 0.274 109 S C -1.324 173.510 174.600 0.389 0.000 1.124 109 S CA -0.644 57.675 58.200 0.197 0.000 0.869 109 S CB 2.442 65.641 63.200 -0.003 0.000 1.105 109 S HN 0.920 nan 8.310 nan 0.000 0.472 110 F N -1.369 118.803 119.950 0.370 0.000 3.052 110 F HA 0.839 5.817 4.527 0.752 0.000 0.323 110 F C -1.480 174.557 175.800 0.396 0.000 1.178 110 F CA -1.148 57.041 58.000 0.314 0.000 0.892 110 F CB 0.865 39.945 39.000 0.134 0.000 1.416 110 F HN 0.906 nan 8.300 nan 0.000 0.488 111 K N -0.262 120.404 120.400 0.445 0.000 2.533 111 K HA 0.728 5.499 4.320 0.752 0.000 0.272 111 K C -2.196 174.577 176.600 0.288 0.000 0.985 111 K CA -0.726 55.713 56.287 0.253 0.000 0.876 111 K CB 2.962 35.471 32.500 0.014 0.000 1.452 111 K HN 0.788 nan 8.250 nan 0.000 0.439 112 D N -0.484 120.055 120.400 0.231 0.000 2.846 112 D HA 0.157 5.248 4.640 0.752 0.000 0.273 112 D C 0.218 176.563 176.300 0.074 0.000 1.145 112 D CA -0.632 53.462 54.000 0.156 0.000 1.091 112 D CB 0.080 40.980 40.800 0.167 0.000 1.364 112 D HN 0.639 nan 8.370 nan 0.000 0.613 113 N N -0.972 117.766 118.700 0.063 0.000 2.166 113 N HA -0.105 5.086 4.740 0.752 0.000 0.186 113 N C 1.291 176.802 175.510 0.003 0.000 1.019 113 N CA 1.265 54.338 53.050 0.037 0.000 0.856 113 N CB 0.026 38.538 38.487 0.042 0.000 0.993 113 N HN 0.191 nan 8.380 nan 0.000 0.426 114 S N -0.419 115.277 115.700 -0.007 0.000 2.460 114 S HA 0.163 5.084 4.470 0.752 0.000 0.226 114 S C 0.240 174.739 174.600 -0.169 0.000 1.057 114 S CA 0.184 58.349 58.200 -0.057 0.000 0.948 114 S CB 0.279 63.462 63.200 -0.027 0.000 0.822 114 S HN 0.255 nan 8.310 nan 0.000 0.512 115 N N 0.377 118.941 118.700 -0.227 0.000 2.405 115 N HA 0.528 5.719 4.740 0.752 0.000 0.285 115 N C -1.381 173.703 175.510 -0.710 0.000 1.262 115 N CA -0.456 52.282 53.050 -0.520 0.000 0.773 115 N CB 1.389 39.431 38.487 -0.742 0.000 1.490 115 N HN 0.056 nan 8.380 nan 0.000 0.486 116 L N 0.907 121.566 121.223 -0.941 0.000 2.334 116 L HA 0.542 5.333 4.340 0.752 0.000 0.275 116 L C -1.022 175.223 176.870 -1.041 0.000 1.036 116 L CA -0.725 53.480 54.840 -1.059 0.000 0.807 116 L CB 0.693 41.914 42.059 -1.397 0.000 1.231 116 L HN 0.414 nan 8.230 nan 0.000 0.438 117 Y N 1.826 121.795 120.300 -0.551 0.000 2.406 117 Y HA 0.609 5.609 4.550 0.750 0.000 0.340 117 Y C -0.290 175.414 175.900 -0.327 0.000 0.975 117 Y CA -0.635 57.124 58.100 -0.569 0.000 1.056 117 Y CB 2.175 39.883 38.460 -1.255 0.000 1.210 117 Y HN 0.396 nan 8.280 nan 0.000 0.448 118 M N 3.997 123.571 119.600 -0.042 0.000 2.197 118 M HA 0.515 5.446 4.480 0.752 0.000 0.301 118 M C -1.519 174.776 176.300 -0.007 0.000 0.987 118 M CA -0.841 54.474 55.300 0.025 0.000 0.921 118 M CB 1.914 34.568 32.600 0.091 0.000 1.569 118 M HN 0.307 nan 8.290 nan 0.000 0.431 119 V N 4.818 124.736 119.914 0.007 0.000 2.347 119 V HA 0.494 5.065 4.120 0.752 0.000 0.280 119 V C -0.121 176.007 176.094 0.056 0.000 1.021 119 V CA -0.348 61.952 62.300 0.000 0.000 0.847 119 V CB 1.275 33.057 31.823 -0.068 0.000 0.990 119 V HN 0.897 nan 8.190 nan 0.000 0.444 120 M N 2.870 122.557 119.600 0.145 0.000 2.598 120 M HA 0.462 5.393 4.480 0.752 0.000 0.317 120 M C 0.255 176.804 176.300 0.414 0.000 1.201 120 M CA -0.484 54.936 55.300 0.200 0.000 0.971 120 M CB 1.745 34.446 32.600 0.168 0.000 1.657 120 M HN 0.713 nan 8.290 nan 0.000 0.470 121 E N 1.357 121.781 120.200 0.374 0.000 2.414 121 E HA -0.064 4.737 4.350 0.752 0.000 0.263 121 E C -1.493 175.276 176.600 0.281 0.000 1.000 121 E CA -0.189 56.425 56.400 0.356 0.000 0.914 121 E CB 0.594 30.415 29.700 0.203 0.000 0.948 121 E HN 0.506 nan 8.360 nan 0.000 0.444 122 Y N 4.599 124.950 120.300 0.084 0.000 2.496 122 Y HA 0.188 5.197 4.550 0.765 0.000 0.334 122 Y C -0.760 175.203 175.900 0.104 0.000 1.080 122 Y CA -0.507 57.647 58.100 0.089 0.000 1.355 122 Y CB 0.707 39.204 38.460 0.062 0.000 1.193 122 Y HN 0.273 nan 8.280 nan 0.000 0.523 123 V N 10.516 130.279 119.914 -0.253 0.000 2.277 123 V HA 0.190 4.761 4.120 0.752 0.000 0.269 123 V C -1.611 174.240 176.094 -0.406 0.000 1.036 123 V CA -1.265 60.912 62.300 -0.204 0.000 0.821 123 V CB 1.012 32.868 31.823 0.055 0.000 1.052 123 V HN 0.736 nan 8.190 nan 0.000 0.462 124 P HA -0.031 nan 4.420 nan 0.000 0.226 124 P C 1.532 178.992 177.300 0.266 0.000 1.153 124 P CA 0.905 63.848 63.100 -0.262 0.000 0.777 124 P CB 0.391 32.122 31.700 0.052 0.000 0.794 125 G N -0.440 108.566 108.800 0.344 0.000 2.559 125 G HA2 0.229 4.640 3.960 0.752 0.000 0.216 125 G HA3 0.229 4.640 3.960 0.752 0.000 0.216 125 G C 0.877 175.862 174.900 0.141 0.000 1.126 125 G CA 0.540 45.788 45.100 0.247 0.000 0.778 125 G HN 0.630 nan 8.290 nan 0.000 0.543 126 G N -0.441 108.312 108.800 -0.078 0.000 2.725 126 G HA2 -0.159 4.252 3.960 0.752 0.000 0.220 126 G HA3 -0.159 4.252 3.960 0.752 0.000 0.220 126 G C -0.467 174.380 174.900 -0.089 0.000 1.357 126 G CA -0.337 44.407 45.100 -0.594 0.000 0.866 126 G HN 0.483 nan 8.290 nan 0.000 0.548 127 E N -0.310 119.827 120.200 -0.106 0.000 2.313 127 E HA 0.423 5.224 4.350 0.752 0.000 0.272 127 E C 1.644 178.385 176.600 0.234 0.000 1.038 127 E CA -0.417 56.051 56.400 0.113 0.000 0.863 127 E CB 1.334 31.121 29.700 0.146 0.000 1.060 127 E HN 0.544 nan 8.360 nan 0.000 0.402 128 M N 2.638 122.378 119.600 0.232 0.000 2.106 128 M HA -0.220 4.711 4.480 0.752 0.000 0.259 128 M C 1.805 178.247 176.300 0.237 0.000 1.068 128 M CA 1.692 57.141 55.300 0.249 0.000 1.100 128 M CB -0.165 32.483 32.600 0.079 0.000 1.351 128 M HN 0.743 nan 8.290 nan 0.000 0.404 129 F N 0.749 120.734 119.950 0.059 0.000 2.063 129 F HA -0.355 4.619 4.527 0.745 0.000 0.298 129 F C 2.239 178.022 175.800 -0.029 0.000 1.105 129 F CA 2.517 60.525 58.000 0.012 0.000 1.215 129 F CB -0.766 38.242 39.000 0.013 0.000 0.972 129 F HN 0.182 nan 8.300 nan 0.000 0.483 130 S N -0.342 115.352 115.700 -0.010 0.000 2.353 130 S HA -0.257 4.664 4.470 0.752 0.000 0.222 130 S C 1.867 176.292 174.600 -0.292 0.000 1.035 130 S CA 1.521 59.590 58.200 -0.218 0.000 1.025 130 S CB -0.772 62.224 63.200 -0.340 0.000 0.902 130 S HN 0.558 nan 8.310 nan 0.000 0.440 131 H N 0.404 119.451 119.070 -0.039 0.000 2.357 131 H HA 0.039 5.046 4.556 0.752 0.000 0.301 131 H C 2.288 177.576 175.328 -0.067 0.000 1.082 131 H CA 1.236 57.261 56.048 -0.038 0.000 1.342 131 H CB -0.764 29.020 29.762 0.037 0.000 1.389 131 H HN 0.225 nan 8.280 nan 0.000 0.511 132 L N 1.362 122.594 121.223 0.015 0.000 1.989 132 L HA -0.175 4.616 4.340 0.752 0.000 0.211 132 L C 2.508 179.138 176.870 -0.401 0.000 1.071 132 L CA 1.563 56.151 54.840 -0.421 0.000 0.749 132 L CB -0.323 41.400 42.059 -0.560 0.000 0.890 132 L HN -0.026 nan 8.230 nan 0.000 0.431 133 R N -0.313 119.917 120.500 -0.449 0.000 2.083 133 R HA -0.188 4.604 4.340 0.752 0.000 0.237 133 R C 2.412 178.559 176.300 -0.255 0.000 1.137 133 R CA 1.846 57.696 56.100 -0.416 0.000 0.951 133 R CB -0.913 29.024 30.300 -0.606 0.000 0.851 133 R HN 0.480 nan 8.270 nan 0.000 0.434 134 R N 0.588 120.963 120.500 -0.210 0.000 2.070 134 R HA -0.050 4.741 4.340 0.752 0.000 0.233 134 R C 2.292 178.530 176.300 -0.104 0.000 1.137 134 R CA 1.528 57.550 56.100 -0.129 0.000 0.945 134 R CB -0.248 29.992 30.300 -0.100 0.000 0.845 134 R HN 0.159 nan 8.270 nan 0.000 0.430 135 I N -0.619 119.891 120.570 -0.100 0.000 2.617 135 I HA 0.017 4.638 4.170 0.752 0.000 0.256 135 I C 1.733 177.790 176.117 -0.100 0.000 1.167 135 I CA 0.989 62.247 61.300 -0.070 0.000 1.469 135 I CB 0.162 38.158 38.000 -0.006 0.000 1.098 135 I HN 0.686 nan 8.210 nan 0.000 0.436 136 G N 1.536 110.237 108.800 -0.165 0.000 3.211 136 G HA2 -0.234 4.177 3.960 0.752 0.000 0.206 136 G HA3 -0.234 4.177 3.960 0.752 0.000 0.206 136 G C 0.505 175.267 174.900 -0.229 0.000 1.418 136 G CA 0.099 45.102 45.100 -0.162 0.000 0.958 136 G HN 0.461 nan 8.290 nan 0.000 0.567 137 R N -0.813 119.546 120.500 -0.235 0.000 2.716 137 R HA 0.701 5.492 4.340 0.752 0.000 0.271 137 R C -1.596 174.598 176.300 -0.176 0.000 1.028 137 R CA -0.948 54.969 56.100 -0.304 0.000 0.883 137 R CB 0.615 30.827 30.300 -0.147 0.000 1.250 137 R HN 0.291 nan 8.270 nan 0.000 0.465 138 F N 0.902 120.779 119.950 -0.122 0.000 2.470 138 F HA 0.422 5.401 4.527 0.753 0.000 0.329 138 F C 0.919 176.686 175.800 -0.055 0.000 1.072 138 F CA -1.084 56.812 58.000 -0.174 0.000 0.989 138 F CB 1.920 40.710 39.000 -0.351 0.000 1.193 138 F HN 0.726 nan 8.300 nan 0.000 0.481 139 S N 0.602 116.425 115.700 0.206 0.000 2.576 139 S HA 0.077 4.998 4.470 0.752 0.000 0.272 139 S C 0.960 175.646 174.600 0.145 0.000 1.352 139 S CA -0.465 57.809 58.200 0.123 0.000 1.021 139 S CB 0.591 63.838 63.200 0.078 0.000 0.887 139 S HN 0.698 nan 8.310 nan 0.000 0.542 140 E N 1.436 121.705 120.200 0.114 0.000 2.058 140 E HA -0.124 4.677 4.350 0.752 0.000 0.194 140 E C -0.765 175.854 176.600 0.032 0.000 0.997 140 E CA 1.528 58.029 56.400 0.169 0.000 0.801 140 E CB -1.362 28.459 29.700 0.203 0.000 0.746 140 E HN 0.608 nan 8.360 nan 0.000 0.450 141 P HA -0.159 nan 4.420 nan 0.000 0.218 141 P C 1.043 178.277 177.300 -0.110 0.000 1.149 141 P CA 1.259 64.253 63.100 -0.176 0.000 0.817 141 P CB -0.053 31.547 31.700 -0.167 0.000 0.785 142 H N -0.539 118.432 119.070 -0.164 0.000 2.333 142 H HA -0.001 5.001 4.556 0.744 0.000 0.302 142 H C 1.911 177.127 175.328 -0.187 0.000 1.075 142 H CA 1.066 56.944 56.048 -0.283 0.000 1.348 142 H CB -0.126 29.477 29.762 -0.265 0.000 1.393 142 H HN -0.036 nan 8.280 nan 0.000 0.509 143 A N 1.581 124.540 122.820 0.233 0.000 1.883 143 A HA -0.234 4.537 4.320 0.752 0.000 0.217 143 A C 2.409 180.208 177.584 0.358 0.000 1.186 143 A CA 1.751 54.019 52.037 0.385 0.000 0.624 143 A CB -0.750 18.493 19.000 0.405 0.000 0.822 143 A HN 0.515 nan 8.150 nan 0.000 0.444 144 R N -1.662 118.922 120.500 0.140 0.000 2.081 144 R HA -0.160 4.631 4.340 0.752 0.000 0.235 144 R C 2.008 178.293 176.300 -0.024 0.000 1.131 144 R CA 1.792 57.787 56.100 -0.174 0.000 0.960 144 R CB -0.540 29.159 30.300 -1.002 0.000 0.856 144 R HN 0.473 nan 8.270 nan 0.000 0.436 145 F N 0.999 120.788 119.950 -0.268 0.000 2.063 145 F HA -0.323 4.676 4.527 0.786 0.000 0.298 145 F C 1.673 177.330 175.800 -0.239 0.000 1.109 145 F CA 1.812 59.596 58.000 -0.359 0.000 1.212 145 F CB -0.637 38.008 39.000 -0.590 0.000 0.973 145 F HN 0.034 nan 8.300 nan 0.000 0.480 146 Y N 0.373 120.649 120.300 -0.041 0.000 2.145 146 Y HA -0.081 4.906 4.550 0.728 0.000 0.286 146 Y C 2.671 178.547 175.900 -0.039 0.000 1.145 146 Y CA 0.821 58.855 58.100 -0.109 0.000 1.148 146 Y CB -1.677 36.845 38.460 0.104 0.000 0.981 146 Y HN 0.184 nan 8.280 nan 0.000 0.507 147 A N 0.113 123.131 122.820 0.331 0.000 1.902 147 A HA -0.113 4.658 4.320 0.752 0.000 0.217 147 A C 2.527 180.354 177.584 0.405 0.000 1.181 147 A CA 1.874 54.171 52.037 0.434 0.000 0.623 147 A CB -1.237 18.176 19.000 0.688 0.000 0.818 147 A HN 0.390 nan 8.150 nan 0.000 0.443 148 A N -0.494 122.518 122.820 0.319 0.000 1.892 148 A HA -0.289 4.482 4.320 0.752 0.000 0.218 148 A C 2.126 179.805 177.584 0.157 0.000 1.188 148 A CA 1.929 54.050 52.037 0.141 0.000 0.631 148 A CB -0.661 18.175 19.000 -0.272 0.000 0.822 148 A HN 0.678 nan 8.150 nan 0.000 0.447 149 Q N -0.830 118.882 119.800 -0.146 0.000 2.079 149 Q HA -0.107 4.684 4.340 0.752 0.000 0.200 149 Q C 2.002 177.970 176.000 -0.052 0.000 0.974 149 Q CA 1.274 56.858 55.803 -0.364 0.000 0.840 149 Q CB -0.270 27.906 28.738 -0.936 0.000 0.898 149 Q HN 0.612 nan 8.270 nan 0.000 0.430 150 I N 0.212 120.741 120.570 -0.068 0.000 2.286 150 I HA -0.205 4.416 4.170 0.752 0.000 0.248 150 I C 2.275 178.306 176.117 -0.142 0.000 1.115 150 I CA 1.056 62.219 61.300 -0.229 0.000 1.392 150 I CB -1.155 36.680 38.000 -0.275 0.000 1.065 150 I HN 0.062 nan 8.210 nan 0.000 0.418 151 V N 1.070 121.088 119.914 0.173 0.000 2.261 151 V HA -0.260 4.312 4.120 0.752 0.000 0.246 151 V C 2.644 178.916 176.094 0.297 0.000 1.047 151 V CA 1.545 64.051 62.300 0.344 0.000 1.015 151 V CB -0.574 31.396 31.823 0.245 0.000 0.642 151 V HN 0.306 nan 8.190 nan 0.000 0.446 152 L N -0.346 121.077 121.223 0.334 0.000 2.042 152 L HA -0.199 4.592 4.340 0.752 0.000 0.210 152 L C 2.625 179.694 176.870 0.332 0.000 1.076 152 L CA 2.066 57.156 54.840 0.418 0.000 0.749 152 L CB -1.077 41.410 42.059 0.714 0.000 0.893 152 L HN 0.366 nan 8.230 nan 0.000 0.432 153 T N -0.453 114.299 114.554 0.331 0.000 2.746 153 T HA -0.128 4.673 4.350 0.752 0.000 0.267 153 T C 1.690 176.415 174.700 0.041 0.000 1.039 153 T CA 1.178 63.354 62.100 0.127 0.000 1.142 153 T CB -0.227 68.760 68.868 0.199 0.000 0.866 153 T HN 0.057 nan 8.240 nan 0.000 0.444 154 F N 1.588 121.424 119.950 -0.190 0.000 2.186 154 F HA 0.065 5.060 4.527 0.781 0.000 0.299 154 F C 2.478 177.975 175.800 -0.504 0.000 1.090 154 F CA 0.281 57.916 58.000 -0.608 0.000 1.307 154 F CB -1.001 37.365 39.000 -1.057 0.000 1.019 154 F HN 0.293 nan 8.300 nan 0.000 0.489 155 E N -0.510 119.779 120.200 0.148 0.000 2.070 155 E HA -0.323 4.478 4.350 0.752 0.000 0.197 155 E C 2.319 178.941 176.600 0.036 0.000 1.004 155 E CA 1.649 58.149 56.400 0.168 0.000 0.805 155 E CB -0.576 29.223 29.700 0.166 0.000 0.744 155 E HN 0.442 nan 8.360 nan 0.000 0.451 156 Y N 1.171 121.352 120.300 -0.199 0.000 2.089 156 Y HA -0.228 4.791 4.550 0.781 0.000 0.282 156 Y C 2.085 177.828 175.900 -0.262 0.000 1.139 156 Y CA 1.994 59.895 58.100 -0.332 0.000 1.123 156 Y CB -0.426 37.463 38.460 -0.952 0.000 0.980 156 Y HN 0.025 nan 8.280 nan 0.000 0.493 157 L N -0.561 120.523 121.223 -0.233 0.000 2.012 157 L HA -0.299 4.492 4.340 0.752 0.000 0.210 157 L C 2.481 179.225 176.870 -0.211 0.000 1.073 157 L CA 2.027 56.719 54.840 -0.246 0.000 0.748 157 L CB -0.880 41.206 42.059 0.045 0.000 0.891 157 L HN 0.408 nan 8.230 nan 0.000 0.431 158 H N -1.069 117.892 119.070 -0.182 0.000 2.423 158 H HA -0.120 4.894 4.556 0.763 0.000 0.297 158 H C 2.511 177.727 175.328 -0.186 0.000 1.075 158 H CA 1.016 56.967 56.048 -0.162 0.000 1.342 158 H CB 0.110 29.837 29.762 -0.058 0.000 1.395 158 H HN 0.426 nan 8.280 nan 0.000 0.530 159 S N 0.661 116.303 115.700 -0.097 0.000 2.447 159 S HA -0.075 4.847 4.470 0.752 0.000 0.233 159 S C 1.553 175.984 174.600 -0.282 0.000 1.006 159 S CA 0.646 58.752 58.200 -0.158 0.000 0.957 159 S CB -0.035 63.069 63.200 -0.160 0.000 0.773 159 S HN 0.144 nan 8.310 nan 0.000 0.507 160 L N 1.876 122.827 121.223 -0.452 0.000 2.653 160 L HA 0.319 5.110 4.340 0.752 0.000 0.231 160 L C 0.113 176.686 176.870 -0.495 0.000 1.153 160 L CA 0.360 54.813 54.840 -0.644 0.000 0.933 160 L CB -1.172 40.168 42.059 -1.198 0.000 1.175 160 L HN 0.221 nan 8.230 nan 0.000 0.473 161 D N -1.053 119.167 120.400 -0.300 0.000 3.041 161 D HA -0.184 4.907 4.640 0.752 0.000 0.220 161 D C 0.015 176.190 176.300 -0.207 0.000 1.157 161 D CA 0.465 54.332 54.000 -0.221 0.000 0.876 161 D CB -0.716 39.962 40.800 -0.203 0.000 1.107 161 D HN 0.069 nan 8.370 nan 0.000 0.422 162 L N 0.969 122.075 121.223 -0.196 0.000 2.309 162 L HA 0.529 5.320 4.340 0.752 0.000 0.282 162 L C 0.735 177.603 176.870 -0.003 0.000 1.036 162 L CA -0.570 54.215 54.840 -0.092 0.000 0.806 162 L CB 1.483 43.489 42.059 -0.088 0.000 1.220 162 L HN -0.016 nan 8.230 nan 0.000 0.429 163 I N 2.680 123.244 120.570 -0.010 0.000 2.412 163 I HA 0.150 4.771 4.170 0.752 0.000 0.296 163 I C 0.165 176.302 176.117 0.033 0.000 0.987 163 I CA -0.593 60.683 61.300 -0.041 0.000 1.180 163 I CB 1.982 39.934 38.000 -0.081 0.000 1.340 163 I HN 0.595 nan 8.210 nan 0.000 0.455 164 Y N 5.696 125.913 120.300 -0.140 0.000 2.396 164 Y HA 0.133 5.157 4.550 0.789 0.000 0.292 164 Y C 1.426 177.280 175.900 -0.077 0.000 1.128 164 Y CA 0.622 58.636 58.100 -0.144 0.000 1.194 164 Y CB 0.286 38.678 38.460 -0.113 0.000 1.124 164 Y HN 0.551 nan 8.280 nan 0.000 0.543 165 R N 0.036 120.416 120.500 -0.200 0.000 4.000 165 R HA -0.252 4.539 4.340 0.752 0.000 0.362 165 R C -0.619 175.552 176.300 -0.214 0.000 1.183 165 R CA 1.241 57.233 56.100 -0.179 0.000 1.011 165 R CB -2.133 28.096 30.300 -0.118 0.000 1.501 165 R HN 0.413 nan 8.270 nan 0.000 0.553 166 D N 0.146 120.264 120.400 -0.470 0.000 2.940 166 D HA 0.151 5.243 4.640 0.752 0.000 0.366 166 D C -0.868 175.512 176.300 0.133 0.000 1.446 166 D CA -0.480 53.427 54.000 -0.155 0.000 0.780 166 D CB 0.362 41.091 40.800 -0.117 0.000 1.206 166 D HN 0.055 nan 8.370 nan 0.000 0.454 167 L N 2.249 123.692 121.223 0.368 0.000 2.455 167 L HA 0.302 5.094 4.340 0.752 0.000 0.272 167 L C -0.107 176.666 176.870 -0.162 0.000 1.174 167 L CA 0.932 55.995 54.840 0.372 0.000 0.869 167 L CB -0.124 42.247 42.059 0.521 0.000 1.130 167 L HN 0.268 nan 8.230 nan 0.000 0.474 168 K N 2.754 123.005 120.400 -0.248 0.000 2.703 168 K HA 0.338 5.109 4.320 0.752 0.000 0.285 168 K C -2.871 173.649 176.600 -0.133 0.000 1.014 168 K CA -1.271 54.648 56.287 -0.614 0.000 0.858 168 K CB 0.500 32.607 32.500 -0.655 0.000 1.467 168 K HN 0.052 nan 8.250 nan 0.000 0.383 169 P HA -0.124 nan 4.420 nan 0.000 0.220 169 P C 0.410 177.806 177.300 0.160 0.000 1.148 169 P CA 1.215 64.393 63.100 0.130 0.000 0.803 169 P CB 0.164 31.996 31.700 0.220 0.000 0.782 170 E N -0.691 119.580 120.200 0.118 0.000 2.209 170 E HA -0.153 4.648 4.350 0.752 0.000 0.196 170 E C 1.141 177.789 176.600 0.080 0.000 0.993 170 E CA 0.978 57.404 56.400 0.044 0.000 0.819 170 E CB -0.647 28.977 29.700 -0.126 0.000 0.745 170 E HN 0.249 nan 8.360 nan 0.000 0.477 171 N N -0.458 118.296 118.700 0.089 0.000 2.230 171 N HA 0.111 5.302 4.740 0.752 0.000 0.202 171 N C -0.669 174.928 175.510 0.145 0.000 1.119 171 N CA 0.178 53.313 53.050 0.141 0.000 0.851 171 N CB 0.570 39.175 38.487 0.196 0.000 0.990 171 N HN 0.096 nan 8.380 nan 0.000 0.497 172 L N 1.585 122.878 121.223 0.116 0.000 2.313 172 L HA 0.426 5.217 4.340 0.752 0.000 0.273 172 L C -0.327 176.610 176.870 0.112 0.000 1.028 172 L CA -0.477 54.416 54.840 0.090 0.000 0.871 172 L CB 0.948 43.023 42.059 0.026 0.000 1.242 172 L HN -0.193 nan 8.230 nan 0.000 0.434 173 L N 3.810 125.122 121.223 0.149 0.000 2.395 173 L HA 0.367 5.159 4.340 0.752 0.000 0.269 173 L C -0.118 176.842 176.870 0.150 0.000 1.133 173 L CA -0.516 54.426 54.840 0.170 0.000 0.812 173 L CB 1.085 43.268 42.059 0.207 0.000 1.125 173 L HN 0.369 nan 8.230 nan 0.000 0.452 174 I N 2.037 122.700 120.570 0.155 0.000 2.330 174 I HA 0.190 4.811 4.170 0.752 0.000 0.289 174 I C -0.054 176.166 176.117 0.172 0.000 1.001 174 I CA -0.795 60.590 61.300 0.142 0.000 1.193 174 I CB 0.865 38.916 38.000 0.085 0.000 1.345 174 I HN 0.573 nan 8.210 nan 0.000 0.461 175 D N 4.939 125.453 120.400 0.191 0.000 2.433 175 D HA 0.106 5.197 4.640 0.752 0.000 0.255 175 D C 0.608 177.042 176.300 0.223 0.000 1.226 175 D CA -0.316 53.785 54.000 0.169 0.000 1.015 175 D CB 0.642 41.517 40.800 0.125 0.000 1.091 175 D HN 0.443 nan 8.370 nan 0.000 0.527 176 Q N -1.298 118.515 119.800 0.021 0.000 2.439 176 Q HA -0.128 4.664 4.340 0.752 0.000 0.211 176 Q C 1.319 177.390 176.000 0.118 0.000 0.978 176 Q CA 1.054 56.803 55.803 -0.090 0.000 0.897 176 Q CB -0.088 28.263 28.738 -0.645 0.000 0.956 176 Q HN 0.521 nan 8.270 nan 0.000 0.483 177 Q N -1.100 118.782 119.800 0.138 0.000 2.280 177 Q HA 0.127 4.918 4.340 0.752 0.000 0.201 177 Q C 0.555 176.715 176.000 0.267 0.000 0.890 177 Q CA 0.293 56.217 55.803 0.201 0.000 0.947 177 Q CB 0.953 29.830 28.738 0.231 0.000 1.081 177 Q HN 0.499 nan 8.270 nan 0.000 0.502 178 G N 0.534 109.440 108.800 0.177 0.000 2.143 178 G HA2 -0.301 4.111 3.960 0.752 0.000 0.248 178 G HA3 -0.301 4.111 3.960 0.752 0.000 0.248 178 G C -0.340 174.698 174.900 0.230 0.000 0.991 178 G CA 0.099 45.239 45.100 0.066 0.000 0.689 178 G HN 0.292 nan 8.290 nan 0.000 0.522 179 Y N -0.776 119.678 120.300 0.256 0.000 2.458 179 Y HA 0.716 5.667 4.550 0.669 0.000 0.322 179 Y C 1.231 177.244 175.900 0.188 0.000 1.259 179 Y CA -0.986 57.258 58.100 0.241 0.000 1.302 179 Y CB 0.855 39.447 38.460 0.220 0.000 1.314 179 Y HN 0.122 nan 8.280 nan 0.000 0.509 180 I N 1.709 122.434 120.570 0.259 0.000 2.499 180 I HA 0.214 4.835 4.170 0.752 0.000 0.296 180 I C -0.658 175.628 176.117 0.282 0.000 0.992 180 I CA -0.483 60.925 61.300 0.179 0.000 1.297 180 I CB 0.857 38.880 38.000 0.037 0.000 1.410 180 I HN 0.392 nan 8.210 nan 0.000 0.507 181 Q N 5.582 125.515 119.800 0.222 0.000 2.325 181 Q HA 0.402 5.193 4.340 0.752 0.000 0.270 181 Q C -1.103 175.022 176.000 0.207 0.000 1.020 181 Q CA -0.814 55.127 55.803 0.230 0.000 0.785 181 Q CB 2.640 31.494 28.738 0.194 0.000 1.259 181 Q HN 0.352 nan 8.270 nan 0.000 0.452 182 V N 2.297 122.345 119.914 0.223 0.000 2.555 182 V HA 0.220 4.791 4.120 0.752 0.000 0.286 182 V C 0.553 176.858 176.094 0.352 0.000 1.044 182 V CA 0.295 62.716 62.300 0.202 0.000 1.026 182 V CB 1.176 33.046 31.823 0.078 0.000 0.981 182 V HN 0.775 nan 8.190 nan 0.000 0.480 183 T N 1.854 116.612 114.554 0.340 0.000 2.807 183 T HA 0.451 5.252 4.350 0.752 0.000 0.277 183 T C -0.992 173.989 174.700 0.470 0.000 1.006 183 T CA -0.271 62.075 62.100 0.411 0.000 1.006 183 T CB 0.959 69.994 68.868 0.279 0.000 1.274 183 T HN 0.838 nan 8.240 nan 0.000 0.569 184 D N 0.582 121.230 120.400 0.413 0.000 3.187 184 D HA -0.129 4.962 4.640 0.752 0.000 0.244 184 D C -0.429 176.020 176.300 0.249 0.000 1.114 184 D CA 0.518 54.679 54.000 0.267 0.000 0.920 184 D CB -1.418 39.455 40.800 0.122 0.000 0.970 184 D HN 0.389 nan 8.370 nan 0.000 0.418 185 F N -0.073 119.973 119.950 0.160 0.000 2.693 185 F HA 0.278 5.237 4.527 0.721 0.000 0.303 185 F C 2.268 178.074 175.800 0.010 0.000 1.143 185 F CA 0.365 58.463 58.000 0.163 0.000 1.389 185 F CB 0.263 39.407 39.000 0.240 0.000 1.060 185 F HN 0.332 nan 8.300 nan 0.000 0.535 186 G N -0.761 108.007 108.800 -0.053 0.000 2.471 186 G HA2 -0.228 4.183 3.960 0.752 0.000 0.219 186 G HA3 -0.228 4.183 3.960 0.752 0.000 0.219 186 G C 1.113 175.779 174.900 -0.390 0.000 1.125 186 G CA 0.553 45.542 45.100 -0.185 0.000 0.775 186 G HN 0.282 nan 8.290 nan 0.000 0.548 187 F N 1.011 120.869 119.950 -0.152 0.000 2.653 187 F HA 0.578 5.556 4.527 0.751 0.000 0.304 187 F C 1.382 177.045 175.800 -0.229 0.000 1.092 187 F CA -1.349 56.467 58.000 -0.306 0.000 1.279 187 F CB -0.071 38.735 39.000 -0.324 0.000 1.044 187 F HN 0.123 nan 8.300 nan 0.000 0.564 188 A N 1.232 124.064 122.820 0.021 0.000 2.371 188 A HA 0.530 5.301 4.320 0.752 0.000 0.257 188 A C 0.188 177.885 177.584 0.189 0.000 1.089 188 A CA -0.156 51.942 52.037 0.102 0.000 0.794 188 A CB 0.476 19.654 19.000 0.298 0.000 1.029 188 A HN 0.275 nan 8.150 nan 0.000 0.488 189 K N 1.082 121.577 120.400 0.159 0.000 2.542 189 K HA 0.406 5.177 4.320 0.752 0.000 0.259 189 K C -0.962 175.697 176.600 0.098 0.000 0.932 189 K CA -0.634 55.755 56.287 0.170 0.000 0.820 189 K CB 1.661 34.239 32.500 0.130 0.000 1.345 189 K HN 0.759 nan 8.250 nan 0.000 0.432 190 R N 3.150 123.711 120.500 0.101 0.000 2.196 190 R HA 0.400 5.191 4.340 0.752 0.000 0.340 190 R C -1.288 175.002 176.300 -0.017 0.000 1.043 190 R CA -0.408 55.655 56.100 -0.062 0.000 0.883 190 R CB 0.649 30.744 30.300 -0.342 0.000 1.078 190 R HN 0.355 nan 8.270 nan 0.000 0.462 191 V N 3.173 123.047 119.914 -0.067 0.000 2.777 191 V HA 0.267 4.839 4.120 0.752 0.000 0.306 191 V C 0.200 176.236 176.094 -0.098 0.000 1.112 191 V CA -1.026 61.237 62.300 -0.061 0.000 0.917 191 V CB 1.940 33.701 31.823 -0.104 0.000 1.018 191 V HN 0.782 nan 8.190 nan 0.000 0.426 192 K N 2.085 122.441 120.400 -0.073 0.000 2.242 192 K HA 0.283 5.054 4.320 0.752 0.000 0.200 192 K C 1.375 177.919 176.600 -0.093 0.000 1.050 192 K CA 0.935 57.174 56.287 -0.080 0.000 0.981 192 K CB 0.419 32.888 32.500 -0.051 0.000 0.795 192 K HN 0.903 nan 8.250 nan 0.000 0.477 193 G N 1.392 110.134 108.800 -0.096 0.000 2.783 193 G HA2 0.117 4.528 3.960 0.752 0.000 0.182 193 G HA3 0.117 4.528 3.960 0.752 0.000 0.182 193 G C -0.386 174.367 174.900 -0.245 0.000 1.516 193 G CA -0.360 44.665 45.100 -0.125 0.000 1.079 193 G HN 0.200 nan 8.290 nan 0.000 0.573 194 R N -1.971 118.307 120.500 -0.370 0.000 2.691 194 R HA 0.720 5.512 4.340 0.752 0.000 0.259 194 R C -0.980 174.669 176.300 -1.085 0.000 1.048 194 R CA -0.390 55.312 56.100 -0.664 0.000 1.086 194 R CB 1.435 31.349 30.300 -0.644 0.000 1.166 194 R HN 0.467 nan 8.270 nan 0.000 0.526 195 T N -0.798 112.925 114.554 -1.385 0.000 2.841 195 T HA 0.543 5.344 4.350 0.752 0.000 0.296 195 T C -1.533 172.312 174.700 -1.424 0.000 1.166 195 T CA -0.700 60.648 62.100 -1.254 0.000 1.007 195 T CB 1.063 69.560 68.868 -0.618 0.000 1.253 195 T HN 0.569 nan 8.240 nan 0.000 0.511 199 C N 1.319 120.439 119.300 -0.299 0.000 3.318 199 C HA 1.055 5.966 4.460 0.752 0.000 0.322 199 C C 0.394 175.051 174.990 -0.555 0.000 1.398 199 C CA 0.217 58.852 59.018 -0.639 0.000 1.339 199 C CB 1.090 28.096 27.740 -1.225 0.000 1.668 199 C HN 1.527 nan 8.230 nan 0.000 0.462 200 G N 0.585 109.043 108.800 -0.570 0.000 2.280 200 G HA2 0.444 4.855 3.960 0.752 0.000 0.277 200 G HA3 0.444 4.855 3.960 0.752 0.000 0.277 200 G C -0.962 173.950 174.900 0.020 0.000 1.288 200 G CA 0.013 45.001 45.100 -0.186 0.000 1.075 200 G HN 1.330 nan 8.290 nan 0.000 0.480 201 T N 2.277 116.906 114.554 0.124 0.000 2.841 201 T HA 0.617 5.418 4.350 0.752 0.000 0.283 201 T C -1.583 173.280 174.700 0.272 0.000 1.000 201 T CA -0.672 61.548 62.100 0.200 0.000 0.977 201 T CB 2.526 71.515 68.868 0.201 0.000 0.979 201 T HN 0.258 nan 8.240 nan 0.000 0.446 202 P HA -0.147 nan 4.420 nan 0.000 0.215 202 P C 1.175 178.681 177.300 0.343 0.000 1.163 202 P CA 1.242 64.559 63.100 0.362 0.000 0.894 202 P CB 0.267 32.099 31.700 0.220 0.000 0.791 203 E N -2.406 117.993 120.200 0.332 0.000 2.204 203 E HA -0.171 4.630 4.350 0.752 0.000 0.195 203 E C 1.444 178.172 176.600 0.213 0.000 0.990 203 E CA 1.093 57.668 56.400 0.293 0.000 0.821 203 E CB -0.638 29.241 29.700 0.299 0.000 0.750 203 E HN 0.443 nan 8.360 nan 0.000 0.477 204 Y N -0.477 119.997 120.300 0.291 0.000 2.449 204 Y HA 0.223 5.227 4.550 0.757 0.000 0.254 204 Y C 0.266 176.356 175.900 0.316 0.000 1.140 204 Y CA -0.232 58.064 58.100 0.328 0.000 1.272 204 Y CB 0.380 38.993 38.460 0.256 0.000 1.114 204 Y HN -0.113 nan 8.280 nan 0.000 0.525 205 L N 0.999 122.365 121.223 0.238 0.000 2.410 205 L HA 0.250 5.041 4.340 0.752 0.000 0.273 205 L C 0.761 177.442 176.870 -0.315 0.000 1.144 205 L CA -0.624 54.190 54.840 -0.044 0.000 0.863 205 L CB 0.314 42.283 42.059 -0.150 0.000 1.140 205 L HN 0.071 nan 8.230 nan 0.000 0.463 206 A N 5.775 128.225 122.820 -0.617 0.000 2.425 206 A HA 0.258 5.029 4.320 0.752 0.000 0.242 206 A C -1.487 175.542 177.584 -0.926 0.000 1.077 206 A CA -1.001 50.275 52.037 -1.267 0.000 0.781 206 A CB -0.015 18.479 19.000 -0.844 0.000 1.020 206 A HN 0.616 nan 8.150 nan 0.000 0.494 207 P HA -0.220 nan 4.420 nan 0.000 0.216 207 P C 1.297 178.340 177.300 -0.428 0.000 1.153 207 P CA 1.746 64.473 63.100 -0.622 0.000 0.858 207 P CB 0.072 31.435 31.700 -0.561 0.000 0.789 208 E N -0.054 119.909 120.200 -0.396 0.000 2.268 208 E HA -0.129 4.672 4.350 0.752 0.000 0.195 208 E C 1.917 178.368 176.600 -0.248 0.000 0.995 208 E CA 1.064 57.320 56.400 -0.240 0.000 0.836 208 E CB -1.103 28.508 29.700 -0.149 0.000 0.763 208 E HN 0.305 nan 8.360 nan 0.000 0.491 209 I N 0.909 121.226 120.570 -0.421 0.000 2.233 209 I HA -0.181 4.440 4.170 0.752 0.000 0.243 209 I C 2.639 178.560 176.117 -0.327 0.000 1.093 209 I CA 0.807 61.842 61.300 -0.441 0.000 1.380 209 I CB -0.271 37.343 38.000 -0.644 0.000 1.067 209 I HN -0.022 nan 8.210 nan 0.000 0.413 210 I N 0.712 121.042 120.570 -0.400 0.000 2.335 210 I HA -0.274 4.347 4.170 0.752 0.000 0.251 210 I C 1.968 177.928 176.117 -0.262 0.000 1.129 210 I CA 1.466 62.509 61.300 -0.428 0.000 1.402 210 I CB -0.110 37.605 38.000 -0.475 0.000 1.069 210 I HN 0.218 nan 8.210 nan 0.000 0.424 211 L N -0.075 121.027 121.223 -0.201 0.000 2.629 211 L HA 0.132 4.923 4.340 0.752 0.000 0.230 211 L C 0.680 177.513 176.870 -0.062 0.000 1.151 211 L CA -0.061 54.707 54.840 -0.120 0.000 0.924 211 L CB -0.122 41.870 42.059 -0.112 0.000 1.137 211 L HN 0.155 nan 8.230 nan 0.000 0.457 212 S N 0.341 116.011 115.700 -0.051 0.000 3.614 212 S HA -0.159 4.762 4.470 0.752 0.000 0.360 212 S C 0.275 174.938 174.600 0.105 0.000 1.023 212 S CA 0.850 59.071 58.200 0.034 0.000 1.114 212 S CB -1.402 61.814 63.200 0.027 0.000 0.907 212 S HN 0.472 nan 8.310 nan 0.000 0.470 213 K N 0.757 121.211 120.400 0.091 0.000 2.109 213 K HA 0.566 5.338 4.320 0.752 0.000 0.243 213 K C 1.030 177.722 176.600 0.154 0.000 1.006 213 K CA -0.364 55.999 56.287 0.127 0.000 0.917 213 K CB 0.493 33.022 32.500 0.048 0.000 1.081 213 K HN 0.244 nan 8.250 nan 0.000 0.468 214 G N 0.590 109.432 108.800 0.071 0.000 2.544 214 G HA2 0.305 4.717 3.960 0.752 0.000 0.242 214 G HA3 0.305 4.717 3.960 0.752 0.000 0.242 214 G C -0.750 173.945 174.900 -0.342 0.000 1.247 214 G CA -0.075 44.651 45.100 -0.623 0.000 0.840 214 G HN 0.623 nan 8.290 nan 0.000 0.578 215 Y N -0.334 119.671 120.300 -0.491 0.000 2.715 215 Y HA 0.742 5.742 4.550 0.750 0.000 0.331 215 Y C -0.268 175.441 175.900 -0.318 0.000 1.197 215 Y CA -1.359 56.554 58.100 -0.312 0.000 1.079 215 Y CB 1.271 39.583 38.460 -0.247 0.000 1.298 215 Y HN 0.684 nan 8.280 nan 0.000 0.477 216 N N -1.150 117.558 118.700 0.014 0.000 3.600 216 N HA 0.286 5.477 4.740 0.752 0.000 0.348 216 N C -0.118 175.369 175.510 -0.038 0.000 1.649 216 N CA -0.815 52.174 53.050 -0.101 0.000 0.710 216 N CB 0.283 38.682 38.487 -0.147 0.000 2.380 216 N HN 0.483 nan 8.380 nan 0.000 0.631 217 K N -0.358 119.931 120.400 -0.185 0.000 2.442 217 K HA 0.131 4.902 4.320 0.752 0.000 0.198 217 K C 1.536 177.994 176.600 -0.236 0.000 1.042 217 K CA 0.962 57.007 56.287 -0.404 0.000 0.958 217 K CB -0.699 31.284 32.500 -0.861 0.000 0.766 217 K HN 0.593 nan 8.250 nan 0.000 0.474 218 A N 2.015 124.845 122.820 0.016 0.000 2.024 218 A HA -0.136 4.635 4.320 0.752 0.000 0.220 218 A C 2.411 180.107 177.584 0.186 0.000 1.164 218 A CA 1.683 53.853 52.037 0.222 0.000 0.643 218 A CB -0.843 18.270 19.000 0.189 0.000 0.806 218 A HN 0.203 nan 8.150 nan 0.000 0.451 219 V N -2.049 117.892 119.914 0.044 0.000 2.490 219 V HA -0.224 4.347 4.120 0.752 0.000 0.250 219 V C 1.691 177.837 176.094 0.086 0.000 1.061 219 V CA 2.514 64.817 62.300 0.006 0.000 1.064 219 V CB -0.762 30.926 31.823 -0.225 0.000 0.670 219 V HN 0.392 nan 8.190 nan 0.000 0.461 220 D N -0.180 120.169 120.400 -0.085 0.000 2.149 220 D HA -0.096 4.995 4.640 0.752 0.000 0.201 220 D C 1.822 178.142 176.300 0.032 0.000 0.972 220 D CA 1.721 55.570 54.000 -0.250 0.000 0.835 220 D CB -0.312 39.924 40.800 -0.939 0.000 0.966 220 D HN 0.738 nan 8.370 nan 0.000 0.476 221 W N 0.550 122.021 121.300 0.285 0.000 2.381 221 W HA -0.094 5.017 4.660 0.752 0.000 0.301 221 W C 2.421 179.157 176.519 0.362 0.000 1.205 221 W CA -0.147 57.416 57.345 0.363 0.000 1.285 221 W CB -0.488 29.156 29.460 0.307 0.000 1.133 221 W HN 0.064 nan 8.180 nan 0.000 0.521 222 W N 1.638 123.155 121.300 0.361 0.000 2.335 222 W HA -0.284 4.826 4.660 0.750 0.000 0.311 222 W C 2.103 178.782 176.519 0.268 0.000 1.213 222 W CA 2.672 60.170 57.345 0.256 0.000 1.274 222 W CB -0.966 28.584 29.460 0.150 0.000 1.148 222 W HN -0.076 nan 8.180 nan 0.000 0.498 223 A N 1.093 124.274 122.820 0.601 0.000 1.908 223 A HA -0.256 4.515 4.320 0.752 0.000 0.218 223 A C 2.011 179.892 177.584 0.496 0.000 1.181 223 A CA 1.995 54.374 52.037 0.570 0.000 0.627 223 A CB -1.312 18.047 19.000 0.599 0.000 0.818 223 A HN 0.360 nan 8.150 nan 0.000 0.445 224 L N 0.213 121.746 121.223 0.517 0.000 2.021 224 L HA -0.162 4.629 4.340 0.752 0.000 0.215 224 L C 2.443 179.487 176.870 0.291 0.000 1.074 224 L CA 2.502 57.617 54.840 0.459 0.000 0.760 224 L CB -1.125 41.300 42.059 0.610 0.000 0.889 224 L HN 0.338 nan 8.230 nan 0.000 0.433 225 G N -1.530 107.371 108.800 0.170 0.000 2.442 225 G HA2 -0.205 4.206 3.960 0.752 0.000 0.219 225 G HA3 -0.205 4.206 3.960 0.752 0.000 0.219 225 G C 1.548 176.425 174.900 -0.039 0.000 1.141 225 G CA 1.062 46.159 45.100 -0.004 0.000 0.763 225 G HN 0.363 nan 8.290 nan 0.000 0.554 226 V N 0.662 120.513 119.914 -0.105 0.000 2.343 226 V HA -0.151 4.420 4.120 0.752 0.000 0.247 226 V C 2.673 178.787 176.094 0.033 0.000 1.051 226 V CA 1.693 63.868 62.300 -0.210 0.000 1.036 226 V CB -0.498 31.009 31.823 -0.526 0.000 0.654 226 V HN 0.363 nan 8.190 nan 0.000 0.451 227 L N -0.209 121.201 121.223 0.311 0.000 2.017 227 L HA -0.116 4.675 4.340 0.752 0.000 0.208 227 L C 2.186 179.210 176.870 0.256 0.000 1.073 227 L CA 1.895 56.994 54.840 0.432 0.000 0.745 227 L CB -0.384 41.936 42.059 0.434 0.000 0.894 227 L HN 0.198 nan 8.230 nan 0.000 0.432 228 I N -1.761 118.917 120.570 0.179 0.000 2.179 228 I HA -0.328 4.293 4.170 0.752 0.000 0.242 228 I C 2.371 178.487 176.117 -0.002 0.000 1.088 228 I CA 1.550 62.884 61.300 0.056 0.000 1.357 228 I CB -0.519 37.418 38.000 -0.104 0.000 1.051 228 I HN 0.329 nan 8.210 nan 0.000 0.409 229 Y N 1.717 121.969 120.300 -0.080 0.000 2.081 229 Y HA -0.353 4.646 4.550 0.749 0.000 0.280 229 Y C 2.610 178.519 175.900 0.015 0.000 1.163 229 Y CA 2.245 60.352 58.100 0.012 0.000 1.135 229 Y CB -0.373 38.089 38.460 0.003 0.000 0.970 229 Y HN 0.174 nan 8.280 nan 0.000 0.498 230 E N -0.515 119.868 120.200 0.305 0.000 2.077 230 E HA -0.236 4.566 4.350 0.752 0.000 0.193 230 E C 2.208 178.815 176.600 0.013 0.000 0.989 230 E CA 1.522 58.030 56.400 0.180 0.000 0.800 230 E CB -0.200 29.631 29.700 0.218 0.000 0.746 230 E HN 0.559 nan 8.360 nan 0.000 0.452 231 M N -0.129 119.493 119.600 0.038 0.000 2.117 231 M HA -0.148 4.783 4.480 0.752 0.000 0.262 231 M C 2.364 178.609 176.300 -0.091 0.000 1.065 231 M CA 1.617 56.884 55.300 -0.056 0.000 1.114 231 M CB -0.072 32.665 32.600 0.228 0.000 1.361 231 M HN 0.171 nan 8.290 nan 0.000 0.408 232 A N -0.402 122.388 122.820 -0.050 0.000 2.021 232 A HA 0.235 5.006 4.320 0.752 0.000 0.216 232 A C 2.218 179.893 177.584 0.153 0.000 1.163 232 A CA 1.297 53.311 52.037 -0.038 0.000 0.676 232 A CB -0.486 18.286 19.000 -0.379 0.000 0.818 232 A HN 0.460 nan 8.150 nan 0.000 0.453 233 A N -1.960 120.876 122.820 0.026 0.000 1.984 233 A HA 0.407 5.178 4.320 0.752 0.000 0.214 233 A C 2.014 179.401 177.584 -0.328 0.000 1.173 233 A CA 1.400 53.300 52.037 -0.229 0.000 0.673 233 A CB -0.625 17.852 19.000 -0.871 0.000 0.830 233 A HN 1.739 nan 8.150 nan 0.000 0.453 234 G N -2.337 106.307 108.800 -0.259 0.000 2.199 234 G HA2 -0.283 4.129 3.960 0.752 0.000 0.254 234 G HA3 -0.283 4.129 3.960 0.752 0.000 0.254 234 G C 0.116 174.973 174.900 -0.071 0.000 0.982 234 G CA 0.807 45.791 45.100 -0.193 0.000 0.632 234 G HN 1.535 nan 8.290 nan 0.000 0.529 235 Y N -1.485 118.832 120.300 0.029 0.000 2.588 235 Y HA 0.821 5.823 4.550 0.754 0.000 0.343 235 Y C -2.810 173.208 175.900 0.195 0.000 1.065 235 Y CA -3.063 55.043 58.100 0.009 0.000 1.038 235 Y CB 0.788 39.185 38.460 -0.105 0.000 1.297 235 Y HN 0.070 nan 8.280 nan 0.000 0.467 236 P HA 0.186 nan 4.420 nan 0.000 0.274 236 P C -2.240 175.023 177.300 -0.063 0.000 1.246 236 P CA -1.775 61.407 63.100 0.136 0.000 0.795 236 P CB 1.129 32.897 31.700 0.113 0.000 1.006 237 P HA -0.007 nan 4.420 nan 0.000 0.223 237 P C -0.365 176.292 177.300 -1.071 0.000 1.151 237 P CA 1.343 63.514 63.100 -1.548 0.000 0.787 237 P CB 0.024 30.429 31.700 -2.159 0.000 0.788 238 F N 1.087 120.956 119.950 -0.134 0.000 2.612 238 F HA 0.446 5.423 4.527 0.750 0.000 0.332 238 F C -0.120 175.717 175.800 0.061 0.000 1.167 238 F CA -1.346 56.602 58.000 -0.087 0.000 0.970 238 F CB 0.976 39.955 39.000 -0.036 0.000 1.234 238 F HN -0.217 nan 8.300 nan 0.000 0.453 239 F N 0.838 120.840 119.950 0.086 0.000 2.626 239 F HA 1.022 6.001 4.527 0.752 0.000 0.311 239 F C -0.895 174.917 175.800 0.019 0.000 1.088 239 F CA -1.517 56.518 58.000 0.057 0.000 0.949 239 F CB 1.506 40.537 39.000 0.051 0.000 1.322 239 F HN 0.671 nan 8.300 nan 0.000 0.461 240 A N 1.431 124.365 122.820 0.191 0.000 2.511 240 A HA 0.490 5.261 4.320 0.752 0.000 0.293 240 A C -0.694 176.957 177.584 0.113 0.000 1.098 240 A CA -0.524 51.556 52.037 0.072 0.000 0.643 240 A CB 0.622 19.599 19.000 -0.038 0.000 1.302 240 A HN 0.696 nan 8.150 nan 0.000 0.446 241 D N 0.179 120.616 120.400 0.061 0.000 2.277 241 D HA 0.078 5.169 4.640 0.752 0.000 0.208 241 D C -0.127 176.184 176.300 0.018 0.000 0.962 241 D CA 1.305 55.337 54.000 0.053 0.000 0.865 241 D CB 0.356 41.179 40.800 0.038 0.000 0.939 241 D HN 0.340 nan 8.370 nan 0.000 0.510 242 Q N -0.635 119.154 119.800 -0.018 0.000 2.356 242 Q HA 0.263 5.054 4.340 0.752 0.000 0.270 242 Q C -1.890 174.026 176.000 -0.141 0.000 1.058 242 Q CA -1.948 53.822 55.803 -0.056 0.000 0.802 242 Q CB 2.235 30.945 28.738 -0.047 0.000 1.303 242 Q HN -0.160 nan 8.270 nan 0.000 0.444 243 P HA -0.205 nan 4.420 nan 0.000 0.216 243 P C 1.314 178.073 177.300 -0.901 0.000 1.154 243 P CA 1.597 64.392 63.100 -0.509 0.000 0.865 243 P CB -0.016 31.476 31.700 -0.346 0.000 0.789 244 I N -1.744 118.546 120.570 -0.466 0.000 2.194 244 I HA -0.318 4.304 4.170 0.752 0.000 0.246 244 I C 2.078 178.079 176.117 -0.194 0.000 1.093 244 I CA 1.796 62.947 61.300 -0.249 0.000 1.355 244 I CB -1.477 36.481 38.000 -0.070 0.000 1.046 244 I HN -0.007 nan 8.210 nan 0.000 0.413 245 Q N 1.293 120.989 119.800 -0.173 0.000 2.172 245 Q HA -0.028 4.763 4.340 0.752 0.000 0.200 245 Q C 2.431 178.361 176.000 -0.118 0.000 0.964 245 Q CA 1.409 57.146 55.803 -0.111 0.000 0.855 245 Q CB -0.224 28.465 28.738 -0.083 0.000 0.918 245 Q HN 0.585 nan 8.270 nan 0.000 0.444 246 I N 0.058 120.516 120.570 -0.187 0.000 2.179 246 I HA -0.287 4.334 4.170 0.752 0.000 0.242 246 I C 1.812 177.902 176.117 -0.046 0.000 1.088 246 I CA 1.146 62.380 61.300 -0.109 0.000 1.357 246 I CB -0.336 37.593 38.000 -0.118 0.000 1.051 246 I HN 0.179 nan 8.210 nan 0.000 0.409 247 Y N 1.300 121.564 120.300 -0.060 0.000 2.207 247 Y HA -0.228 4.772 4.550 0.751 0.000 0.287 247 Y C 2.518 178.336 175.900 -0.135 0.000 1.156 247 Y CA 0.827 58.859 58.100 -0.113 0.000 1.182 247 Y CB -1.208 37.200 38.460 -0.088 0.000 0.979 247 Y HN 0.292 nan 8.280 nan 0.000 0.521 248 E N 0.246 120.469 120.200 0.039 0.000 2.077 248 E HA -0.187 4.614 4.350 0.752 0.000 0.193 248 E C 2.081 178.650 176.600 -0.052 0.000 0.989 248 E CA 1.243 57.635 56.400 -0.014 0.000 0.800 248 E CB -0.157 29.531 29.700 -0.019 0.000 0.746 248 E HN 0.468 nan 8.360 nan 0.000 0.452 249 K N 0.694 121.059 120.400 -0.057 0.000 2.009 249 K HA -0.149 4.622 4.320 0.752 0.000 0.210 249 K C 2.215 178.665 176.600 -0.251 0.000 1.049 249 K CA 1.285 57.544 56.287 -0.048 0.000 0.929 249 K CB -0.251 32.291 32.500 0.070 0.000 0.714 249 K HN 0.092 nan 8.250 nan 0.000 0.440 250 I N 1.198 121.456 120.570 -0.520 0.000 2.194 250 I HA -0.288 4.333 4.170 0.752 0.000 0.246 250 I C 2.357 178.221 176.117 -0.422 0.000 1.093 250 I CA 1.420 62.202 61.300 -0.863 0.000 1.355 250 I CB -0.452 37.222 38.000 -0.544 0.000 1.046 250 I HN 0.085 nan 8.210 nan 0.000 0.413 251 V N -1.847 117.914 119.914 -0.255 0.000 2.871 251 V HA -0.100 4.471 4.120 0.752 0.000 0.256 251 V C 2.487 178.525 176.094 -0.093 0.000 1.082 251 V CA 1.324 63.519 62.300 -0.175 0.000 1.105 251 V CB -0.738 30.999 31.823 -0.143 0.000 0.713 251 V HN 0.517 nan 8.190 nan 0.000 0.473 252 S N 1.231 116.887 115.700 -0.073 0.000 2.420 252 S HA 0.049 4.970 4.470 0.752 0.000 0.237 252 S C 1.973 176.578 174.600 0.009 0.000 1.023 252 S CA 1.825 60.011 58.200 -0.024 0.000 0.991 252 S CB -0.701 62.493 63.200 -0.009 0.000 0.792 252 S HN 1.966 nan 8.310 nan 0.000 0.488 253 G N 0.348 109.171 108.800 0.038 0.000 2.179 253 G HA2 -0.185 4.226 3.960 0.752 0.000 0.220 253 G HA3 -0.185 4.226 3.960 0.752 0.000 0.220 253 G C -0.178 174.781 174.900 0.099 0.000 0.990 253 G CA 0.081 45.227 45.100 0.076 0.000 0.646 253 G HN 0.649 nan 8.290 nan 0.000 0.517 254 K N 0.290 120.759 120.400 0.114 0.000 2.413 254 K HA 0.686 5.457 4.320 0.752 0.000 0.257 254 K C -0.868 175.782 176.600 0.083 0.000 0.946 254 K CA -0.772 55.559 56.287 0.073 0.000 0.823 254 K CB 3.194 35.709 32.500 0.025 0.000 1.109 254 K HN 0.071 nan 8.250 nan 0.000 0.427 255 V N 3.237 123.095 119.914 -0.094 0.000 2.709 255 V HA 0.461 5.032 4.120 0.752 0.000 0.308 255 V C -0.521 175.239 176.094 -0.556 0.000 1.062 255 V CA -1.025 61.047 62.300 -0.379 0.000 0.901 255 V CB 1.977 33.505 31.823 -0.492 0.000 1.003 255 V HN 0.684 nan 8.190 nan 0.000 0.425 256 R N 3.150 123.320 120.500 -0.551 0.000 2.514 256 R HA 0.621 5.412 4.340 0.752 0.000 0.301 256 R C -1.558 174.410 176.300 -0.554 0.000 0.962 256 R CA -0.437 55.378 56.100 -0.475 0.000 0.882 256 R CB 1.938 32.104 30.300 -0.222 0.000 1.143 256 R HN 0.496 nan 8.270 nan 0.000 0.452 257 F N 2.252 122.125 119.950 -0.129 0.000 2.421 257 F HA 0.387 5.364 4.527 0.751 0.000 0.337 257 F C -1.510 173.916 175.800 -0.624 0.000 1.105 257 F CA -2.707 55.026 58.000 -0.444 0.000 1.049 257 F CB 0.349 39.160 39.000 -0.315 0.000 1.139 257 F HN 0.240 nan 8.300 nan 0.000 0.479 258 P HA -0.018 nan 4.420 nan 0.000 0.267 258 P C 0.643 177.639 177.300 -0.506 0.000 1.201 258 P CA 0.185 62.848 63.100 -0.728 0.000 0.775 258 P CB 0.523 31.492 31.700 -1.218 0.000 0.854 259 S N 0.778 116.342 115.700 -0.227 0.000 2.481 259 S HA -0.181 4.740 4.470 0.752 0.000 0.231 259 S C 1.417 176.009 174.600 -0.014 0.000 0.996 259 S CA 1.047 59.201 58.200 -0.077 0.000 0.942 259 S CB -1.248 61.947 63.200 -0.009 0.000 0.768 259 S HN 0.692 nan 8.310 nan 0.000 0.520 260 H N -1.105 117.981 119.070 0.026 0.000 2.555 260 H HA 0.364 5.370 4.556 0.751 0.000 0.269 260 H C -0.148 175.312 175.328 0.220 0.000 0.988 260 H CA -0.390 55.715 56.048 0.096 0.000 1.178 260 H CB -0.563 29.248 29.762 0.083 0.000 1.373 260 H HN 0.285 nan 8.280 nan 0.000 0.588 261 F N 3.137 122.916 119.950 -0.285 0.000 2.504 261 F HA 0.145 5.125 4.527 0.755 0.000 0.369 261 F C 0.925 176.646 175.800 -0.132 0.000 1.082 261 F CA -1.071 56.788 58.000 -0.234 0.000 1.216 261 F CB 0.367 39.154 39.000 -0.356 0.000 1.108 261 F HN 0.298 nan 8.300 nan 0.000 0.554 262 S N 1.457 117.185 115.700 0.047 0.000 2.569 262 S HA 0.026 4.947 4.470 0.752 0.000 0.274 262 S C 1.288 175.872 174.600 -0.025 0.000 1.353 262 S CA -0.109 58.112 58.200 0.035 0.000 1.023 262 S CB 0.752 64.001 63.200 0.082 0.000 0.876 262 S HN 0.702 nan 8.310 nan 0.000 0.540 263 S N 0.592 116.290 115.700 -0.004 0.000 2.406 263 S HA -0.106 4.815 4.470 0.752 0.000 0.228 263 S C 1.089 175.661 174.600 -0.048 0.000 1.020 263 S CA 0.917 59.095 58.200 -0.035 0.000 0.965 263 S CB -0.664 62.532 63.200 -0.008 0.000 0.798 263 S HN 0.747 nan 8.310 nan 0.000 0.488 264 D N 1.714 122.131 120.400 0.028 0.000 2.084 264 D HA -0.037 5.054 4.640 0.752 0.000 0.194 264 D C 1.933 178.226 176.300 -0.011 0.000 0.990 264 D CA 1.037 55.113 54.000 0.127 0.000 0.826 264 D CB -0.660 40.295 40.800 0.258 0.000 0.971 264 D HN 0.344 nan 8.370 nan 0.000 0.453 265 L N 1.580 122.665 121.223 -0.229 0.000 1.978 265 L HA -0.252 4.539 4.340 0.752 0.000 0.218 265 L C 1.906 178.336 176.870 -0.733 0.000 1.075 265 L CA 2.002 56.299 54.840 -0.906 0.000 0.767 265 L CB -0.558 40.888 42.059 -1.021 0.000 0.890 265 L HN -0.087 nan 8.230 nan 0.000 0.434 266 K N -0.708 119.339 120.400 -0.588 0.000 2.113 266 K HA -0.248 4.523 4.320 0.752 0.000 0.208 266 K C 1.906 178.152 176.600 -0.590 0.000 1.047 266 K CA 1.844 57.622 56.287 -0.848 0.000 0.928 266 K CB -0.392 31.687 32.500 -0.702 0.000 0.716 266 K HN 0.551 nan 8.250 nan 0.000 0.446 267 D N 0.686 120.900 120.400 -0.309 0.000 2.123 267 D HA -0.109 4.982 4.640 0.752 0.000 0.200 267 D C 1.819 177.966 176.300 -0.255 0.000 0.976 267 D CA 0.550 54.456 54.000 -0.157 0.000 0.831 267 D CB 0.072 40.902 40.800 0.051 0.000 0.974 267 D HN 0.033 nan 8.370 nan 0.000 0.469 268 L N -0.019 120.936 121.223 -0.447 0.000 2.013 268 L HA -0.202 4.589 4.340 0.752 0.000 0.212 268 L C 2.063 178.665 176.870 -0.446 0.000 1.073 268 L CA 1.112 55.536 54.840 -0.694 0.000 0.753 268 L CB -0.306 41.295 42.059 -0.763 0.000 0.890 268 L HN 0.253 nan 8.230 nan 0.000 0.432 269 L N -0.345 120.630 121.223 -0.413 0.000 2.056 269 L HA -0.183 4.608 4.340 0.752 0.000 0.207 269 L C 2.701 179.512 176.870 -0.097 0.000 1.078 269 L CA 1.621 56.327 54.840 -0.222 0.000 0.749 269 L CB -1.021 40.937 42.059 -0.167 0.000 0.901 269 L HN 0.209 nan 8.230 nan 0.000 0.433 270 R N -0.715 119.725 120.500 -0.100 0.000 2.148 270 R HA -0.123 4.668 4.340 0.752 0.000 0.227 270 R C 1.847 178.088 176.300 -0.098 0.000 1.103 270 R CA 1.405 57.508 56.100 0.005 0.000 0.983 270 R CB -0.242 30.078 30.300 0.034 0.000 0.874 270 R HN 0.516 nan 8.270 nan 0.000 0.451 271 N N -0.447 118.084 118.700 -0.282 0.000 2.376 271 N HA -0.065 5.126 4.740 0.752 0.000 0.177 271 N C 1.123 176.520 175.510 -0.188 0.000 1.024 271 N CA 0.306 53.097 53.050 -0.431 0.000 0.893 271 N CB 0.197 37.914 38.487 -1.283 0.000 0.980 271 N HN -0.012 nan 8.380 nan 0.000 0.439 272 L N 0.465 121.608 121.223 -0.133 0.000 2.127 272 L HA 0.114 4.905 4.340 0.752 0.000 0.203 272 L C 0.905 177.750 176.870 -0.043 0.000 1.080 272 L CA 1.260 56.116 54.840 0.028 0.000 0.768 272 L CB -0.644 41.430 42.059 0.025 0.000 0.924 272 L HN 0.212 nan 8.230 nan 0.000 0.444 273 L N 0.489 121.576 121.223 -0.227 0.000 2.939 273 L HA 0.128 4.919 4.340 0.752 0.000 0.239 273 L C 0.206 177.069 176.870 -0.012 0.000 1.325 273 L CA -0.280 54.205 54.840 -0.592 0.000 1.170 273 L CB -0.439 41.285 42.059 -0.558 0.000 1.538 273 L HN 0.191 nan 8.230 nan 0.000 0.452 274 Q N -0.032 119.912 119.800 0.239 0.000 2.296 274 Q HA 0.150 4.941 4.340 0.752 0.000 0.257 274 Q C 0.619 176.891 176.000 0.453 0.000 0.942 274 Q CA -0.017 55.963 55.803 0.296 0.000 0.939 274 Q CB 1.807 30.661 28.738 0.193 0.000 1.198 274 Q HN 0.156 nan 8.270 nan 0.000 0.429 275 V N 2.751 122.879 119.914 0.357 0.000 2.626 275 V HA -0.102 4.469 4.120 0.752 0.000 0.252 275 V C 0.486 176.643 176.094 0.105 0.000 1.067 275 V CA 1.675 64.093 62.300 0.198 0.000 1.081 275 V CB -0.380 31.506 31.823 0.105 0.000 0.686 275 V HN 0.785 nan 8.190 nan 0.000 0.468 276 D N -0.159 120.317 120.400 0.127 0.000 2.347 276 D HA 0.205 5.296 4.640 0.752 0.000 0.235 276 D C 1.051 177.417 176.300 0.109 0.000 1.149 276 D CA -0.059 53.995 54.000 0.091 0.000 0.850 276 D CB 1.143 41.992 40.800 0.083 0.000 1.061 276 D HN 0.107 nan 8.370 nan 0.000 0.487 277 L N 2.530 123.804 121.223 0.084 0.000 2.129 277 L HA -0.194 4.597 4.340 0.752 0.000 0.212 277 L C 2.216 179.143 176.870 0.094 0.000 1.087 277 L CA 1.583 56.479 54.840 0.093 0.000 0.757 277 L CB -0.612 41.482 42.059 0.059 0.000 0.896 277 L HN 0.508 nan 8.230 nan 0.000 0.434 278 T N -4.242 110.360 114.554 0.079 0.000 3.113 278 T HA -0.023 4.778 4.350 0.752 0.000 0.256 278 T C 1.578 176.335 174.700 0.095 0.000 1.131 278 T CA 0.372 62.516 62.100 0.073 0.000 1.074 278 T CB 0.038 68.939 68.868 0.054 0.000 0.944 278 T HN 0.331 nan 8.240 nan 0.000 0.516 279 K N 0.329 120.800 120.400 0.119 0.000 2.367 279 K HA 0.216 4.988 4.320 0.752 0.000 0.195 279 K C 1.038 177.765 176.600 0.212 0.000 1.060 279 K CA -0.349 56.027 56.287 0.149 0.000 1.022 279 K CB 0.502 33.075 32.500 0.122 0.000 0.894 279 K HN 0.189 nan 8.250 nan 0.000 0.540 280 R N 1.716 122.342 120.500 0.211 0.000 2.421 280 R HA 0.019 4.810 4.340 0.752 0.000 0.305 280 R C -0.624 175.878 176.300 0.337 0.000 1.039 280 R CA -0.273 55.989 56.100 0.269 0.000 1.003 280 R CB 0.095 30.566 30.300 0.284 0.000 0.959 280 R HN -0.215 nan 8.270 nan 0.000 0.427 281 F N 2.927 122.908 119.950 0.051 0.000 2.629 281 F HA 0.037 5.014 4.527 0.749 0.000 0.369 281 F C 1.841 177.545 175.800 -0.161 0.000 1.125 281 F CA 1.675 59.652 58.000 -0.038 0.000 1.330 281 F CB 0.555 39.536 39.000 -0.031 0.000 1.071 281 F HN 0.886 nan 8.300 nan 0.000 0.595 282 G N 2.470 111.069 108.800 -0.335 0.000 2.267 282 G HA2 -0.403 4.008 3.960 0.752 0.000 0.257 282 G HA3 -0.403 4.008 3.960 0.752 0.000 0.257 282 G C 1.040 175.804 174.900 -0.225 0.000 0.998 282 G CA 0.579 45.209 45.100 -0.783 0.000 0.620 282 G HN 0.662 nan 8.290 nan 0.000 0.529 283 N N 0.064 118.761 118.700 -0.005 0.000 2.203 283 N HA 0.369 5.560 4.740 0.752 0.000 0.207 283 N C 0.881 176.406 175.510 0.025 0.000 1.130 283 N CA -0.018 53.078 53.050 0.078 0.000 0.861 283 N CB 0.017 38.591 38.487 0.145 0.000 1.005 283 N HN 0.545 nan 8.380 nan 0.000 0.507 284 L N 0.490 121.692 121.223 -0.034 0.000 2.448 284 L HA 0.310 5.101 4.340 0.752 0.000 0.258 284 L C 1.737 178.572 176.870 -0.058 0.000 1.104 284 L CA -0.965 53.854 54.840 -0.035 0.000 0.800 284 L CB 0.474 42.503 42.059 -0.051 0.000 1.241 284 L HN -0.020 nan 8.230 nan 0.000 0.472 285 K N -0.223 120.151 120.400 -0.045 0.000 2.173 285 K HA -0.192 4.579 4.320 0.752 0.000 0.207 285 K C 0.660 177.218 176.600 -0.070 0.000 1.046 285 K CA 1.628 57.888 56.287 -0.045 0.000 0.929 285 K CB -0.598 31.883 32.500 -0.031 0.000 0.720 285 K HN 0.534 nan 8.250 nan 0.000 0.453 286 D N 0.919 121.255 120.400 -0.107 0.000 2.339 286 D HA 0.095 5.186 4.640 0.752 0.000 0.217 286 D C 1.211 177.406 176.300 -0.173 0.000 1.050 286 D CA 0.831 54.750 54.000 -0.135 0.000 0.856 286 D CB 0.322 41.028 40.800 -0.157 0.000 0.922 286 D HN 0.409 nan 8.370 nan 0.000 0.518 287 G N 1.369 110.067 108.800 -0.170 0.000 2.622 287 G HA2 -0.405 4.006 3.960 0.752 0.000 0.307 287 G HA3 -0.405 4.006 3.960 0.752 0.000 0.307 287 G C 1.136 175.843 174.900 -0.322 0.000 1.226 287 G CA 0.469 45.462 45.100 -0.178 0.000 0.997 287 G HN 0.310 nan 8.290 nan 0.000 0.551 288 V N 1.711 121.454 119.914 -0.284 0.000 2.970 288 V HA -0.037 4.535 4.120 0.752 0.000 0.260 288 V C 2.478 178.329 176.094 -0.404 0.000 1.100 288 V CA 2.546 64.588 62.300 -0.430 0.000 1.122 288 V CB -0.641 31.056 31.823 -0.210 0.000 0.721 288 V HN 0.616 nan 8.190 nan 0.000 0.483 289 N N 0.781 119.294 118.700 -0.312 0.000 2.244 289 N HA -0.136 5.055 4.740 0.752 0.000 0.183 289 N C 1.424 176.764 175.510 -0.285 0.000 1.016 289 N CA 1.585 54.466 53.050 -0.282 0.000 0.866 289 N CB -0.443 37.921 38.487 -0.204 0.000 0.980 289 N HN 0.516 nan 8.380 nan 0.000 0.430 290 D N 0.796 120.956 120.400 -0.400 0.000 2.158 290 D HA -0.108 4.983 4.640 0.752 0.000 0.197 290 D C 2.002 178.079 176.300 -0.372 0.000 0.995 290 D CA 0.723 54.358 54.000 -0.608 0.000 0.846 290 D CB -0.063 40.029 40.800 -1.180 0.000 0.941 290 D HN 0.349 nan 8.370 nan 0.000 0.456 291 I N 0.391 120.791 120.570 -0.284 0.000 2.296 291 I HA -0.151 4.470 4.170 0.752 0.000 0.242 291 I C 2.191 178.343 176.117 0.059 0.000 1.087 291 I CA 0.657 61.969 61.300 0.021 0.000 1.393 291 I CB -0.060 37.844 38.000 -0.160 0.000 1.093 291 I HN -0.150 nan 8.210 nan 0.000 0.421 292 K N 0.851 121.093 120.400 -0.263 0.000 2.152 292 K HA -0.146 4.626 4.320 0.752 0.000 0.206 292 K C 1.313 177.981 176.600 0.114 0.000 1.048 292 K CA 1.243 57.307 56.287 -0.370 0.000 0.933 292 K CB -0.222 31.733 32.500 -0.909 0.000 0.721 292 K HN 0.275 nan 8.250 nan 0.000 0.447 293 N N 0.083 118.835 118.700 0.087 0.000 2.336 293 N HA -0.068 5.123 4.740 0.752 0.000 0.189 293 N C 0.095 175.770 175.510 0.275 0.000 1.113 293 N CA 0.215 53.360 53.050 0.158 0.000 0.858 293 N CB -0.016 38.493 38.487 0.036 0.000 0.970 293 N HN 0.256 nan 8.380 nan 0.000 0.471 294 H N 1.479 120.749 119.070 0.333 0.000 2.771 294 H HA 0.030 5.037 4.556 0.753 0.000 0.364 294 H C 0.646 176.190 175.328 0.360 0.000 1.133 294 H CA 0.482 56.767 56.048 0.395 0.000 1.423 294 H CB 1.237 31.325 29.762 0.544 0.000 1.425 294 H HN -0.230 nan 8.280 nan 0.000 0.606 295 K N 3.182 123.516 120.400 -0.109 0.000 2.097 295 K HA -0.162 4.610 4.320 0.752 0.000 0.206 295 K C 1.901 178.648 176.600 0.246 0.000 1.049 295 K CA 1.192 57.501 56.287 0.037 0.000 0.933 295 K CB -0.592 31.845 32.500 -0.105 0.000 0.717 295 K HN 0.624 nan 8.250 nan 0.000 0.442 296 W N 0.084 121.586 121.300 0.336 0.000 2.331 296 W HA -0.160 4.946 4.660 0.744 0.000 0.291 296 W C 0.785 177.232 176.519 -0.120 0.000 1.214 296 W CA 1.364 58.722 57.345 0.022 0.000 1.228 296 W CB -0.144 29.212 29.460 -0.173 0.000 1.135 296 W HN 0.003 nan 8.180 nan 0.000 0.537 297 F N -0.091 120.030 119.950 0.284 0.000 2.732 297 F HA 0.266 5.242 4.527 0.748 0.000 0.303 297 F C 2.136 177.945 175.800 0.016 0.000 1.110 297 F CA 0.489 58.536 58.000 0.078 0.000 1.355 297 F CB -1.002 38.227 39.000 0.382 0.000 1.081 297 F HN -0.070 nan 8.300 nan 0.000 0.565 298 A N 0.011 122.926 122.820 0.159 0.000 1.986 298 A HA -0.241 4.530 4.320 0.752 0.000 0.220 298 A C 2.304 179.893 177.584 0.007 0.000 1.171 298 A CA 2.307 54.401 52.037 0.095 0.000 0.640 298 A CB -1.211 17.823 19.000 0.058 0.000 0.811 298 A HN 0.382 nan 8.150 nan 0.000 0.451 299 T N -3.447 111.058 114.554 -0.081 0.000 3.129 299 T HA 0.110 4.911 4.350 0.752 0.000 0.251 299 T C 0.599 175.198 174.700 -0.169 0.000 1.117 299 T CA 0.749 62.776 62.100 -0.121 0.000 1.034 299 T CB -0.610 68.163 68.868 -0.159 0.000 0.968 299 T HN 0.207 nan 8.240 nan 0.000 0.526 300 T N 3.343 117.763 114.554 -0.224 0.000 2.814 300 T HA 0.161 4.962 4.350 0.752 0.000 0.297 300 T C -0.360 174.064 174.700 -0.461 0.000 0.956 300 T CA -0.379 61.453 62.100 -0.448 0.000 1.123 300 T CB 0.924 69.309 68.868 -0.805 0.000 0.902 300 T HN 0.271 nan 8.240 nan 0.000 0.528 301 D N 2.512 122.716 120.400 -0.326 0.000 2.456 301 D HA 0.078 5.169 4.640 0.752 0.000 0.219 301 D C 0.296 176.516 176.300 -0.134 0.000 1.126 301 D CA -0.503 53.403 54.000 -0.155 0.000 0.890 301 D CB 0.416 41.181 40.800 -0.058 0.000 1.025 301 D HN 0.631 nan 8.370 nan 0.000 0.511 302 W N 2.751 124.068 121.300 0.029 0.000 2.342 302 W HA -0.165 4.935 4.660 0.733 0.000 0.297 302 W C 2.030 178.586 176.519 0.062 0.000 1.213 302 W CA 0.045 57.409 57.345 0.032 0.000 1.251 302 W CB -0.169 29.288 29.460 -0.005 0.000 1.136 302 W HN 0.457 nan 8.180 nan 0.000 0.526 303 I N 0.223 120.936 120.570 0.238 0.000 2.286 303 I HA -0.200 4.421 4.170 0.752 0.000 0.245 303 I C 2.580 178.799 176.117 0.170 0.000 1.104 303 I CA 1.653 63.055 61.300 0.171 0.000 1.397 303 I CB -1.203 36.854 38.000 0.095 0.000 1.072 303 I HN -0.039 nan 8.210 nan 0.000 0.417 304 A N 0.704 123.593 122.820 0.115 0.000 1.933 304 A HA -0.142 4.629 4.320 0.752 0.000 0.218 304 A C 2.266 179.930 177.584 0.132 0.000 1.175 304 A CA 1.290 53.382 52.037 0.092 0.000 0.628 304 A CB -0.652 18.382 19.000 0.056 0.000 0.814 304 A HN 0.281 nan 8.150 nan 0.000 0.444 305 I N -1.385 119.278 120.570 0.154 0.000 2.099 305 I HA -0.249 4.372 4.170 0.752 0.000 0.239 305 I C 2.382 178.709 176.117 0.350 0.000 1.066 305 I CA 1.740 63.176 61.300 0.226 0.000 1.324 305 I CB -1.673 36.380 38.000 0.087 0.000 1.037 305 I HN 0.576 nan 8.210 nan 0.000 0.401 306 Y N 2.067 122.500 120.300 0.220 0.000 2.181 306 Y HA -0.291 4.714 4.550 0.760 0.000 0.284 306 Y C 2.555 178.380 175.900 -0.125 0.000 1.179 306 Y CA 1.969 60.107 58.100 0.063 0.000 1.179 306 Y CB -0.321 38.098 38.460 -0.068 0.000 0.973 306 Y HN 0.328 nan 8.280 nan 0.000 0.519 307 Q N -0.257 119.463 119.800 -0.133 0.000 2.425 307 Q HA 0.059 4.850 4.340 0.752 0.000 0.204 307 Q C 0.284 176.118 176.000 -0.277 0.000 0.933 307 Q CA 0.390 56.046 55.803 -0.244 0.000 0.939 307 Q CB 0.221 28.934 28.738 -0.042 0.000 1.044 307 Q HN 0.421 nan 8.270 nan 0.000 0.513 308 R N 0.292 120.634 120.500 -0.263 0.000 3.776 308 R HA -0.209 4.582 4.340 0.752 0.000 0.312 308 R C 0.656 176.883 176.300 -0.121 0.000 1.181 308 R CA 1.172 56.961 56.100 -0.518 0.000 0.836 308 R CB -1.446 28.361 30.300 -0.821 0.000 1.324 308 R HN 0.380 nan 8.270 nan 0.000 0.501 309 K N -1.058 119.354 120.400 0.020 0.000 2.361 309 K HA 0.146 4.917 4.320 0.752 0.000 0.196 309 K C 0.697 177.368 176.600 0.119 0.000 1.039 309 K CA 0.230 56.547 56.287 0.050 0.000 1.001 309 K CB 0.536 33.045 32.500 0.015 0.000 0.795 309 K HN -0.042 nan 8.250 nan 0.000 0.495 310 V N 4.035 124.087 119.914 0.230 0.000 2.637 310 V HA -0.021 4.550 4.120 0.752 0.000 0.296 310 V C 0.151 176.340 176.094 0.159 0.000 1.046 310 V CA -0.560 61.855 62.300 0.191 0.000 1.066 310 V CB 0.677 32.642 31.823 0.238 0.000 0.968 310 V HN 0.386 nan 8.190 nan 0.000 0.483 311 E N 3.756 123.934 120.200 -0.035 0.000 2.338 311 E HA 0.582 5.383 4.350 0.752 0.000 0.272 311 E C -0.013 176.327 176.600 -0.433 0.000 1.029 311 E CA -0.479 55.839 56.400 -0.137 0.000 0.872 311 E CB 0.887 30.503 29.700 -0.140 0.000 1.015 311 E HN 0.765 nan 8.360 nan 0.000 0.417 312 A N 4.187 126.697 122.820 -0.517 0.000 2.407 312 A HA 0.253 5.024 4.320 0.752 0.000 0.248 312 A C -1.495 175.553 177.584 -0.893 0.000 1.082 312 A CA -1.309 50.095 52.037 -1.055 0.000 0.785 312 A CB -0.005 18.616 19.000 -0.630 0.000 1.020 312 A HN 0.663 nan 8.150 nan 0.000 0.489 313 P HA 0.046 nan 4.420 nan 0.000 0.226 313 P C -0.386 176.605 177.300 -0.515 0.000 1.153 313 P CA 1.125 63.690 63.100 -0.893 0.000 0.777 313 P CB 0.015 30.788 31.700 -1.545 0.000 0.794 314 F N -0.790 118.805 119.950 -0.592 0.000 2.639 314 F HA 0.476 5.451 4.527 0.747 0.000 0.320 314 F C -2.236 173.416 175.800 -0.246 0.000 1.128 314 F CA -1.712 56.071 58.000 -0.361 0.000 1.037 314 F CB 0.740 39.546 39.000 -0.322 0.000 1.288 314 F HN -0.451 nan 8.300 nan 0.000 0.463 315 I N 7.331 127.459 120.570 -0.737 0.000 2.418 315 I HA 0.497 5.119 4.170 0.752 0.000 0.287 315 I C -2.214 173.300 176.117 -1.004 0.000 1.008 315 I CA -2.758 58.143 61.300 -0.665 0.000 1.104 315 I CB 1.609 39.464 38.000 -0.242 0.000 1.264 315 I HN 0.371 nan 8.210 nan 0.000 0.438 316 P HA 0.089 nan 4.420 nan 0.000 0.267 316 P C -1.052 175.555 177.300 -1.155 0.000 1.200 316 P CA -0.401 62.059 63.100 -1.066 0.000 0.772 316 P CB 0.142 31.277 31.700 -0.941 0.000 0.855 317 K N 2.179 122.186 120.400 -0.654 0.000 2.368 317 K HA 0.350 5.122 4.320 0.752 0.000 0.282 317 K C -0.861 175.363 176.600 -0.627 0.000 1.035 317 K CA 0.435 56.441 56.287 -0.468 0.000 0.973 317 K CB -0.330 32.073 32.500 -0.160 0.000 0.957 317 K HN 0.251 nan 8.250 nan 0.000 0.474 318 F N 2.204 122.155 119.950 0.002 0.000 2.427 318 F HA 0.307 5.278 4.527 0.741 0.000 0.348 318 F C 0.868 176.684 175.800 0.027 0.000 1.125 318 F CA -1.007 57.003 58.000 0.017 0.000 0.989 318 F CB 1.889 40.889 39.000 -0.001 0.000 1.165 318 F HN 0.396 nan 8.300 nan 0.000 0.442 319 K N 1.565 122.085 120.400 0.200 0.000 2.137 319 K HA 0.371 5.142 4.320 0.752 0.000 0.202 319 K C 0.855 177.531 176.600 0.126 0.000 1.052 319 K CA 0.510 56.875 56.287 0.130 0.000 0.961 319 K CB 0.034 32.594 32.500 0.099 0.000 0.741 319 K HN 0.802 nan 8.250 nan 0.000 0.452 320 G N -0.050 108.836 108.800 0.144 0.000 2.428 320 G HA2 0.308 4.719 3.960 0.752 0.000 0.304 320 G HA3 0.308 4.719 3.960 0.752 0.000 0.304 320 G C -2.899 172.051 174.900 0.083 0.000 1.303 320 G CA -0.987 44.174 45.100 0.102 0.000 0.825 320 G HN -0.160 nan 8.290 nan 0.000 0.484 321 P HA 0.398 nan 4.420 nan 0.000 0.271 321 P C 0.854 178.062 177.300 -0.153 0.000 1.216 321 P CA 1.337 64.445 63.100 0.013 0.000 0.771 321 P CB 1.098 32.860 31.700 0.103 0.000 0.864 322 G N 2.005 110.565 108.800 -0.400 0.000 2.176 322 G HA2 -0.234 4.177 3.960 0.752 0.000 0.253 322 G HA3 -0.234 4.177 3.960 0.752 0.000 0.253 322 G C 0.046 174.871 174.900 -0.125 0.000 0.979 322 G CA 0.231 44.943 45.100 -0.647 0.000 0.641 322 G HN 0.751 nan 8.290 nan 0.000 0.530 323 D N 0.325 120.782 120.400 0.094 0.000 2.382 323 D HA 0.503 5.594 4.640 0.752 0.000 0.245 323 D C 1.574 178.066 176.300 0.319 0.000 1.120 323 D CA 0.968 55.076 54.000 0.180 0.000 0.890 323 D CB 0.731 41.657 40.800 0.211 0.000 1.201 323 D HN 0.343 nan 8.370 nan 0.000 0.433 324 T N -1.109 113.610 114.554 0.275 0.000 3.145 324 T HA 0.082 4.883 4.350 0.752 0.000 0.281 324 T C 1.394 176.313 174.700 0.365 0.000 1.003 324 T CA 0.147 62.479 62.100 0.386 0.000 0.901 324 T CB -0.357 68.655 68.868 0.240 0.000 1.112 324 T HN 0.297 nan 8.240 nan 0.000 0.535 325 S N 1.823 117.675 115.700 0.254 0.000 2.507 325 S HA -0.028 4.893 4.470 0.752 0.000 0.235 325 S C 1.448 176.131 174.600 0.138 0.000 0.988 325 S CA 0.179 58.481 58.200 0.171 0.000 0.944 325 S CB -0.579 62.690 63.200 0.115 0.000 0.762 325 S HN 0.442 nan 8.310 nan 0.000 0.526 326 N N 0.619 119.412 118.700 0.154 0.000 2.383 326 N HA 0.283 5.474 4.740 0.752 0.000 0.192 326 N C -0.910 174.451 175.510 -0.248 0.000 1.141 326 N CA 0.272 53.291 53.050 -0.052 0.000 0.851 326 N CB -0.037 38.402 38.487 -0.080 0.000 0.976 326 N HN 0.439 nan 8.380 nan 0.000 0.465 327 F N 0.161 120.200 119.950 0.148 0.000 2.561 327 F HA 0.312 5.284 4.527 0.742 0.000 0.321 327 F C 0.687 176.581 175.800 0.157 0.000 1.065 327 F CA -1.205 56.903 58.000 0.180 0.000 0.934 327 F CB 1.168 40.308 39.000 0.234 0.000 1.215 327 F HN -0.261 nan 8.300 nan 0.000 0.471 328 D N 0.484 121.089 120.400 0.342 0.000 2.371 328 D HA 0.148 5.240 4.640 0.752 0.000 0.242 328 D C -0.733 175.605 176.300 0.063 0.000 1.218 328 D CA 0.068 54.132 54.000 0.107 0.000 0.945 328 D CB 0.519 41.277 40.800 -0.071 0.000 1.137 328 D HN 0.311 nan 8.370 nan 0.000 0.464 329 D N -0.195 120.111 120.400 -0.155 0.000 2.175 329 D HA 0.321 5.412 4.640 0.752 0.000 0.248 329 D C -0.566 175.495 176.300 -0.398 0.000 1.047 329 D CA -0.009 53.930 54.000 -0.101 0.000 0.883 329 D CB 0.817 41.592 40.800 -0.041 0.000 1.180 329 D HN 0.235 nan 8.370 nan 0.000 0.438 330 Y N -0.226 120.103 120.300 0.049 0.000 2.524 330 Y HA 0.170 5.171 4.550 0.751 0.000 0.347 330 Y C 0.055 175.971 175.900 0.028 0.000 1.005 330 Y CA -1.257 56.864 58.100 0.035 0.000 1.025 330 Y CB 1.327 39.805 38.460 0.029 0.000 1.275 330 Y HN 0.193 nan 8.280 nan 0.000 0.460 331 E N 0.896 121.188 120.200 0.154 0.000 2.415 331 E HA 0.117 4.918 4.350 0.752 0.000 0.263 331 E C -0.697 175.965 176.600 0.103 0.000 0.995 331 E CA -0.336 56.123 56.400 0.099 0.000 0.915 331 E CB 0.573 30.318 29.700 0.074 0.000 0.951 331 E HN 0.269 nan 8.360 nan 0.000 0.449 332 E N 2.175 122.421 120.200 0.076 0.000 2.369 332 E HA 0.247 5.048 4.350 0.752 0.000 0.255 332 E C -0.386 176.242 176.600 0.046 0.000 1.172 332 E CA -0.248 56.188 56.400 0.061 0.000 0.932 332 E CB 0.797 30.529 29.700 0.053 0.000 1.040 332 E HN 0.664 nan 8.360 nan 0.000 0.454 333 E N 0.672 120.894 120.200 0.036 0.000 2.388 333 E HA 0.058 4.859 4.350 0.752 0.000 0.289 333 E C -1.050 175.566 176.600 0.026 0.000 0.944 333 E CA -0.382 56.035 56.400 0.028 0.000 0.792 333 E CB 1.244 30.958 29.700 0.022 0.000 1.239 333 E HN 0.533 nan 8.360 nan 0.000 0.412 334 E N 4.509 124.725 120.200 0.026 0.000 2.436 334 E HA 0.025 4.826 4.350 0.752 0.000 0.262 334 E C -0.170 176.448 176.600 0.029 0.000 1.063 334 E CA -0.074 56.343 56.400 0.029 0.000 0.944 334 E CB 0.575 30.291 29.700 0.027 0.000 0.950 334 E HN 0.238 nan 8.360 nan 0.000 0.444 335 I N 2.794 123.388 120.570 0.040 0.000 2.304 335 I HA 0.236 4.857 4.170 0.752 0.000 0.291 335 I C 0.450 176.596 176.117 0.049 0.000 1.018 335 I CA -0.213 61.116 61.300 0.049 0.000 1.260 335 I CB 0.411 38.461 38.000 0.084 0.000 1.390 335 I HN 0.630 nan 8.210 nan 0.000 0.475 336 R N 5.686 126.209 120.500 0.038 0.000 2.445 336 R HA 0.724 5.515 4.340 0.752 0.000 0.308 336 R C -1.199 175.125 176.300 0.040 0.000 0.961 336 R CA -0.392 55.730 56.100 0.036 0.000 0.862 336 R CB 1.852 32.168 30.300 0.026 0.000 1.144 336 R HN 0.434 nan 8.270 nan 0.000 0.447 340 N N 3.424 122.139 118.700 0.026 0.000 2.399 340 N HA 0.284 5.475 4.740 0.752 0.000 0.295 340 N C -0.834 174.693 175.510 0.028 0.000 1.048 340 N CA -0.362 52.703 53.050 0.025 0.000 0.886 340 N CB 2.280 40.779 38.487 0.021 0.000 1.185 340 N HN 0.279 nan 8.380 nan 0.000 0.487 341 E N 1.873 122.092 120.200 0.032 0.000 2.366 341 E HA -0.008 4.793 4.350 0.752 0.000 0.266 341 E C -0.602 176.020 176.600 0.037 0.000 1.015 341 E CA -0.040 56.382 56.400 0.037 0.000 0.906 341 E CB 0.462 30.189 29.700 0.045 0.000 0.979 341 E HN 0.162 nan 8.360 nan 0.000 0.443 342 K N 3.029 123.450 120.400 0.036 0.000 2.159 342 K HA 0.210 4.981 4.320 0.752 0.000 0.266 342 K C -0.001 176.649 176.600 0.084 0.000 0.975 342 K CA -0.592 55.721 56.287 0.044 0.000 0.865 342 K CB 1.309 33.824 32.500 0.025 0.000 1.087 342 K HN 0.726 nan 8.250 nan 0.000 0.446 343 C N 2.022 121.379 119.300 0.095 0.000 4.235 343 C HA -0.137 4.774 4.460 0.752 0.000 0.301 343 C C 1.946 177.039 174.990 0.171 0.000 1.409 343 C CA 0.606 59.709 59.018 0.142 0.000 2.024 343 C CB -2.476 25.440 27.740 0.294 0.000 1.286 343 C HN 1.084 nan 8.230 nan 0.000 0.746 344 G N 1.586 110.449 108.800 0.105 0.000 2.446 344 G HA2 -0.239 4.172 3.960 0.752 0.000 0.217 344 G HA3 -0.239 4.172 3.960 0.752 0.000 0.217 344 G C 1.558 176.504 174.900 0.076 0.000 1.168 344 G CA 1.185 46.347 45.100 0.105 0.000 0.771 344 G HN 0.730 nan 8.290 nan 0.000 0.551 345 K N 0.931 121.344 120.400 0.021 0.000 2.097 345 K HA 0.002 4.773 4.320 0.752 0.000 0.205 345 K C 1.992 178.539 176.600 -0.088 0.000 1.050 345 K CA 1.356 57.632 56.287 -0.018 0.000 0.938 345 K CB -0.471 32.012 32.500 -0.028 0.000 0.718 345 K HN 0.265 nan 8.250 nan 0.000 0.442 346 E N 0.484 120.579 120.200 -0.175 0.000 2.118 346 E HA -0.088 4.713 4.350 0.752 0.000 0.195 346 E C 0.868 177.095 176.600 -0.622 0.000 0.992 346 E CA 1.231 57.348 56.400 -0.472 0.000 0.804 346 E CB -0.230 29.038 29.700 -0.720 0.000 0.741 346 E HN 0.366 nan 8.360 nan 0.000 0.458 347 F N -0.193 119.762 119.950 0.008 0.000 2.668 347 F HA 0.198 5.175 4.527 0.751 0.000 0.301 347 F C 1.690 177.540 175.800 0.084 0.000 1.106 347 F CA -0.082 57.943 58.000 0.042 0.000 1.289 347 F CB -0.039 38.946 39.000 -0.025 0.000 1.006 347 F HN -0.071 nan 8.300 nan 0.000 0.535 348 S N 0.406 116.190 115.700 0.140 0.000 2.392 348 S HA -0.321 4.600 4.470 0.752 0.000 0.232 348 S C 1.782 176.462 174.600 0.132 0.000 1.041 348 S CA 1.859 60.130 58.200 0.119 0.000 1.026 348 S CB -0.674 62.557 63.200 0.051 0.000 0.845 348 S HN 0.715 nan 8.310 nan 0.000 0.465 349 E N -0.166 120.106 120.200 0.121 0.000 2.435 349 E HA 0.104 4.905 4.350 0.752 0.000 0.195 349 E C 0.674 177.350 176.600 0.126 0.000 1.029 349 E CA -0.416 56.033 56.400 0.083 0.000 0.865 349 E CB -0.278 29.430 29.700 0.013 0.000 0.833 349 E HN 0.543 nan 8.360 nan 0.000 0.510 350 F N 0.000 120.004 119.950 0.091 0.000 2.286 350 F HA 0.000 4.978 4.527 0.751 0.000 0.279 350 F CA 0.000 58.053 58.000 0.088 0.000 1.383 350 F CB 0.000 39.077 39.000 0.128 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574