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 1gaq_1_A DATA FIRST_RESID 19 DATA SEQUENCE ESKKQEEGVV TNLYKPKEPY VGRCLLNTKI TGDDAPGETW HMVFSTEGKI DATA SEQUENCE PYREGQSIGV IADGVDKNGK PHKVRLYSIA SSAIGDFGDS KTVSLCVKRL DATA SEQUENCE IYTNDAGEIV KGVCSNFLCD LQPGDNVQIT GPVGKEMLMP KDPNATIIML DATA SEQUENCE ATGTGIAPFR SFLWKMFFEK HDDYKFNGLG WLFLGVPTSS SLLYKEEFGK DATA SEQUENCE MKERAPENFR VDYAVSREQT NAAGERMYIQ TRMAEYKEEL WELLKKDNTY DATA SEQUENCE VYMCGLKGME KGIDDIMVSL AEKDGIDWFD YKKQLKRGDQ WNVEVY 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 19 E HA 0.000 nan 4.350 nan 0.000 0.291 19 E C 0.000 176.623 176.600 0.038 0.000 1.382 19 E CA 0.000 56.417 56.400 0.028 0.000 0.976 19 E CB 0.000 29.717 29.700 0.028 0.000 0.812 20 S N -1.315 114.413 115.700 0.047 0.000 2.570 20 S HA 0.503 4.974 4.470 0.001 0.000 0.286 20 S C -0.422 174.228 174.600 0.085 0.000 1.099 20 S CA -0.727 57.512 58.200 0.065 0.000 0.913 20 S CB 1.100 64.338 63.200 0.063 0.000 1.085 20 S HN 0.465 nan 8.310 nan 0.000 0.480 21 K N 1.743 122.221 120.400 0.130 0.000 2.459 21 K HA 0.175 4.496 4.320 0.001 0.000 0.193 21 K C 0.049 176.729 176.600 0.133 0.000 1.030 21 K CA 0.428 56.825 56.287 0.183 0.000 1.026 21 K CB -0.189 32.515 32.500 0.341 0.000 0.809 21 K HN 0.406 nan 8.250 nan 0.000 0.504 22 K N 1.302 121.766 120.400 0.107 0.000 2.098 22 K HA 0.112 4.433 4.320 0.001 0.000 0.257 22 K C 0.163 176.775 176.600 0.021 0.000 0.999 22 K CA -0.319 56.004 56.287 0.059 0.000 0.924 22 K CB 0.831 33.393 32.500 0.103 0.000 1.028 22 K HN -0.067 nan 8.250 nan 0.000 0.466 23 Q N 1.933 121.721 119.800 -0.021 0.000 2.281 23 Q HA -0.037 4.304 4.340 0.001 0.000 0.267 23 Q C -0.585 175.404 176.000 -0.018 0.000 1.053 23 Q CA 0.677 56.457 55.803 -0.038 0.000 0.905 23 Q CB 0.391 29.067 28.738 -0.103 0.000 1.195 23 Q HN 0.541 nan 8.270 nan 0.000 0.398 24 E N 3.232 123.428 120.200 -0.006 0.000 2.810 24 E HA -0.004 4.346 4.350 0.001 0.000 0.214 24 E C 0.191 176.788 176.600 -0.005 0.000 0.980 24 E CA -0.069 56.332 56.400 0.000 0.000 1.159 24 E CB 0.655 30.363 29.700 0.014 0.000 1.047 24 E HN 0.744 nan 8.360 nan 0.000 0.484 25 E N 0.820 121.013 120.200 -0.012 0.000 2.004 25 E HA -0.055 4.296 4.350 0.001 0.000 0.192 25 E C 1.289 177.879 176.600 -0.016 0.000 0.987 25 E CA 1.044 57.437 56.400 -0.011 0.000 0.822 25 E CB -0.083 29.610 29.700 -0.010 0.000 0.779 25 E HN 0.180 nan 8.360 nan 0.000 0.458 26 G N 1.477 110.261 108.800 -0.028 0.000 3.574 26 G HA2 0.301 4.262 3.960 0.001 0.000 0.262 26 G HA3 0.301 4.262 3.960 0.001 0.000 0.262 26 G C -0.521 174.359 174.900 -0.035 0.000 1.231 26 G CA -0.275 44.805 45.100 -0.033 0.000 1.608 26 G HN 0.042 nan 8.290 nan 0.000 0.628 27 V N 0.249 120.151 119.914 -0.021 0.000 2.547 27 V HA 0.638 4.758 4.120 0.001 0.000 0.299 27 V C -0.166 175.925 176.094 -0.004 0.000 1.040 27 V CA -0.518 61.776 62.300 -0.010 0.000 0.913 27 V CB 1.905 33.729 31.823 0.001 0.000 0.992 27 V HN 0.110 nan 8.190 nan 0.000 0.449 28 V N 2.534 122.451 119.914 0.005 0.000 3.087 28 V HA 0.822 4.942 4.120 0.001 0.000 0.306 28 V C -0.379 175.727 176.094 0.020 0.000 1.187 28 V CA -0.602 61.700 62.300 0.003 0.000 0.999 28 V CB 2.595 34.413 31.823 -0.008 0.000 1.049 28 V HN 1.009 nan 8.190 nan 0.000 0.431 29 T N -0.897 113.663 114.554 0.011 0.000 2.923 29 T HA 0.551 4.901 4.350 0.001 0.000 0.311 29 T C -0.393 174.311 174.700 0.006 0.000 1.183 29 T CA -0.719 61.393 62.100 0.020 0.000 1.020 29 T CB 1.680 70.561 68.868 0.021 0.000 1.165 29 T HN 0.688 nan 8.240 nan 0.000 0.482 30 N N 0.676 119.387 118.700 0.020 0.000 2.727 30 N HA -0.123 4.618 4.740 0.001 0.000 0.251 30 N C 0.564 176.048 175.510 -0.043 0.000 1.040 30 N CA 0.419 53.476 53.050 0.010 0.000 0.712 30 N CB -1.163 37.327 38.487 0.004 0.000 0.912 30 N HN 0.736 nan 8.380 nan 0.000 0.545 31 L N -1.596 119.581 121.223 -0.077 0.000 2.341 31 L HA 0.017 4.358 4.340 0.001 0.000 0.214 31 L C 0.095 176.631 176.870 -0.557 0.000 1.115 31 L CA 1.034 55.699 54.840 -0.292 0.000 0.820 31 L CB -0.009 41.872 42.059 -0.298 0.000 0.944 31 L HN 0.229 nan 8.230 nan 0.000 0.452 32 Y N -0.835 119.489 120.300 0.040 0.000 2.470 32 Y HA 0.424 4.975 4.550 0.001 0.000 0.341 32 Y C -0.231 175.693 175.900 0.040 0.000 1.021 32 Y CA -0.940 57.192 58.100 0.052 0.000 1.025 32 Y CB 1.720 40.232 38.460 0.087 0.000 1.266 32 Y HN -0.217 nan 8.280 nan 0.000 0.448 33 K N 3.040 123.548 120.400 0.181 0.000 2.350 33 K HA 0.391 4.712 4.320 0.001 0.000 0.241 33 K C -2.201 174.453 176.600 0.090 0.000 0.994 33 K CA -2.195 54.155 56.287 0.104 0.000 0.839 33 K CB 1.930 34.465 32.500 0.058 0.000 1.244 33 K HN 0.193 nan 8.250 nan 0.000 0.443 34 P HA -0.209 nan 4.420 nan 0.000 0.218 34 P C 0.075 177.392 177.300 0.027 0.000 1.146 34 P CA 1.478 64.599 63.100 0.034 0.000 0.820 34 P CB 0.205 31.917 31.700 0.020 0.000 0.778 35 K N -1.080 119.341 120.400 0.034 0.000 2.432 35 K HA -0.002 4.318 4.320 0.001 0.000 0.196 35 K C 0.763 177.384 176.600 0.036 0.000 1.038 35 K CA 0.577 56.880 56.287 0.026 0.000 0.986 35 K CB 0.236 32.750 32.500 0.023 0.000 0.782 35 K HN 0.131 nan 8.250 nan 0.000 0.485 36 E N 0.882 121.120 120.200 0.063 0.000 2.705 36 E HA 0.075 4.426 4.350 0.001 0.000 0.373 36 E C -2.893 173.793 176.600 0.144 0.000 1.071 36 E CA -0.978 55.472 56.400 0.084 0.000 0.790 36 E CB 0.858 30.616 29.700 0.096 0.000 1.478 36 E HN -0.063 nan 8.360 nan 0.000 0.391 37 P HA 0.071 nan 4.420 nan 0.000 0.274 37 P C -0.545 176.677 177.300 -0.130 0.000 1.246 37 P CA -0.409 62.708 63.100 0.028 0.000 0.795 37 P CB 0.617 32.303 31.700 -0.023 0.000 1.006 38 Y N 1.216 121.205 120.300 -0.518 0.000 2.336 38 Y HA 0.257 4.807 4.550 0.000 0.000 0.335 38 Y C -0.382 175.314 175.900 -0.340 0.000 1.046 38 Y CA -0.491 57.184 58.100 -0.707 0.000 1.198 38 Y CB 0.491 38.251 38.460 -1.166 0.000 1.182 38 Y HN 0.010 nan 8.280 nan 0.000 0.502 39 V N 8.445 127.735 119.914 -1.039 0.000 2.338 39 V HA 0.357 4.477 4.120 0.001 0.000 0.255 39 V C 0.850 176.317 176.094 -1.045 0.000 1.082 39 V CA 0.171 62.004 62.300 -0.779 0.000 0.951 39 V CB -0.206 31.344 31.823 -0.456 0.000 1.102 39 V HN 1.022 nan 8.190 nan 0.000 0.489 40 G N 5.131 113.518 108.800 -0.688 0.000 2.531 40 G HA2 0.657 4.618 3.960 0.001 0.000 0.281 40 G HA3 0.657 4.618 3.960 0.001 0.000 0.281 40 G C -0.353 174.429 174.900 -0.196 0.000 1.382 40 G CA -0.759 44.173 45.100 -0.280 0.000 1.045 40 G HN 0.541 nan 8.290 nan 0.000 0.533 41 R N -1.709 118.764 120.500 -0.045 0.000 2.584 41 R HA 0.263 4.604 4.340 0.001 0.000 0.276 41 R C -1.463 174.893 176.300 0.093 0.000 1.046 41 R CA -0.627 55.456 56.100 -0.028 0.000 0.906 41 R CB 1.560 31.860 30.300 0.001 0.000 1.215 41 R HN 0.558 nan 8.270 nan 0.000 0.449 42 C N 4.970 124.322 119.300 0.087 0.000 2.624 42 C HA 0.219 4.679 4.460 0.001 0.000 0.397 42 C C 1.665 176.742 174.990 0.146 0.000 1.331 42 C CA -0.215 58.938 59.018 0.225 0.000 1.716 42 C CB -1.252 26.571 27.740 0.138 0.000 2.452 42 C HN 0.811 nan 8.230 nan 0.000 0.586 43 L N 4.925 126.241 121.223 0.155 0.000 2.357 43 L HA 0.319 4.659 4.340 0.001 0.000 0.211 43 L C 0.417 177.369 176.870 0.136 0.000 1.075 43 L CA 0.572 55.500 54.840 0.146 0.000 0.830 43 L CB -0.336 41.839 42.059 0.194 0.000 0.996 43 L HN 0.556 nan 8.230 nan 0.000 0.467 44 L N -0.581 120.700 121.223 0.098 0.000 2.466 44 L HA 0.458 4.798 4.340 0.001 0.000 0.258 44 L C -1.346 175.560 176.870 0.061 0.000 0.973 44 L CA -0.622 54.276 54.840 0.095 0.000 0.826 44 L CB 2.350 44.485 42.059 0.127 0.000 1.372 44 L HN -0.113 nan 8.230 nan 0.000 0.409 45 N N 0.413 119.180 118.700 0.111 0.000 2.752 45 N HA 0.406 5.147 4.740 0.001 0.000 0.268 45 N C -1.767 173.910 175.510 0.278 0.000 1.190 45 N CA -0.185 52.967 53.050 0.171 0.000 0.897 45 N CB 1.887 40.455 38.487 0.136 0.000 1.515 45 N HN 0.553 nan 8.380 nan 0.000 0.567 46 T N 1.747 116.447 114.554 0.244 0.000 2.893 46 T HA 0.359 4.710 4.350 0.001 0.000 0.291 46 T C -0.566 173.987 174.700 -0.246 0.000 1.028 46 T CA -0.690 61.436 62.100 0.042 0.000 0.995 46 T CB 1.865 70.737 68.868 0.006 0.000 1.051 46 T HN 0.261 nan 8.240 nan 0.000 0.470 47 K N 3.242 123.132 120.400 -0.850 0.000 2.310 47 K HA 0.281 4.602 4.320 0.001 0.000 0.290 47 K C 0.760 177.002 176.600 -0.597 0.000 1.077 47 K CA -0.369 55.125 56.287 -1.322 0.000 0.922 47 K CB 0.114 31.642 32.500 -1.621 0.000 1.057 47 K HN 0.718 nan 8.250 nan 0.000 0.479 48 I N 1.369 121.686 120.570 -0.423 0.000 3.858 48 I HA 0.110 4.280 4.170 0.001 0.000 0.325 48 I C -0.032 175.931 176.117 -0.258 0.000 1.403 48 I CA -0.542 60.586 61.300 -0.288 0.000 1.169 48 I CB 0.152 37.987 38.000 -0.275 0.000 1.077 48 I HN 0.299 nan 8.210 nan 0.000 0.403 49 T N -1.747 112.650 114.554 -0.262 0.000 2.863 49 T HA 0.678 5.029 4.350 0.001 0.000 0.285 49 T C 0.445 175.050 174.700 -0.158 0.000 1.009 49 T CA -0.399 61.595 62.100 -0.177 0.000 0.989 49 T CB 1.661 70.451 68.868 -0.129 0.000 1.004 49 T HN 0.239 nan 8.240 nan 0.000 0.455 50 G N 1.072 109.806 108.800 -0.110 0.000 2.414 50 G HA2 0.186 4.147 3.960 0.001 0.000 0.236 50 G HA3 0.186 4.147 3.960 0.001 0.000 0.236 50 G C 0.363 175.219 174.900 -0.074 0.000 1.293 50 G CA -0.451 44.597 45.100 -0.087 0.000 0.869 50 G HN 0.895 nan 8.290 nan 0.000 0.556 51 D N 0.004 120.363 120.400 -0.068 0.000 2.417 51 D HA -0.068 4.573 4.640 0.001 0.000 0.225 51 D C 1.292 177.578 176.300 -0.024 0.000 0.983 51 D CA 1.607 55.579 54.000 -0.046 0.000 0.949 51 D CB 0.221 40.998 40.800 -0.038 0.000 0.879 51 D HN 0.660 nan 8.370 nan 0.000 0.520 52 D N -1.669 118.716 120.400 -0.025 0.000 2.535 52 D HA 0.256 4.897 4.640 0.001 0.000 0.229 52 D C 0.084 176.378 176.300 -0.009 0.000 1.238 52 D CA -0.491 53.502 54.000 -0.012 0.000 0.824 52 D CB 0.239 41.032 40.800 -0.012 0.000 1.045 52 D HN 0.035 nan 8.370 nan 0.000 0.500 53 A N 1.771 124.583 122.820 -0.014 0.000 2.322 53 A HA 0.472 4.793 4.320 0.001 0.000 0.269 53 A C -0.774 176.817 177.584 0.012 0.000 1.094 53 A CA -1.089 50.944 52.037 -0.008 0.000 0.807 53 A CB 0.549 19.536 19.000 -0.021 0.000 1.047 53 A HN 0.070 nan 8.150 nan 0.000 0.487 54 P HA -0.070 nan 4.420 nan 0.000 0.215 54 P C 0.693 178.023 177.300 0.050 0.000 1.157 54 P CA 1.946 65.066 63.100 0.035 0.000 0.874 54 P CB 0.050 31.772 31.700 0.036 0.000 0.790 55 G N 0.182 109.015 108.800 0.055 0.000 2.744 55 G HA2 0.272 4.232 3.960 0.001 0.000 0.286 55 G HA3 0.272 4.232 3.960 0.001 0.000 0.286 55 G C -0.937 174.016 174.900 0.088 0.000 1.497 55 G CA -0.451 44.697 45.100 0.080 0.000 1.070 55 G HN -0.005 nan 8.290 nan 0.000 0.539 56 E N 1.282 121.552 120.200 0.117 0.000 2.481 56 E HA 0.231 4.582 4.350 0.001 0.000 0.263 56 E C 0.018 176.748 176.600 0.217 0.000 0.992 56 E CA 0.706 57.191 56.400 0.143 0.000 0.938 56 E CB 0.686 30.562 29.700 0.293 0.000 0.933 56 E HN 0.298 nan 8.360 nan 0.000 0.453 57 T N 2.273 116.907 114.554 0.133 0.000 2.893 57 T HA 0.459 4.810 4.350 0.001 0.000 0.291 57 T C -1.254 173.547 174.700 0.167 0.000 1.028 57 T CA -0.751 61.470 62.100 0.202 0.000 0.995 57 T CB 0.624 69.538 68.868 0.077 0.000 1.051 57 T HN 0.333 nan 8.240 nan 0.000 0.470 58 W N 1.094 122.378 121.300 -0.028 0.000 2.915 58 W HA 0.481 5.141 4.660 0.001 0.000 0.337 58 W C -0.342 176.161 176.519 -0.026 0.000 1.102 58 W CA -0.858 56.467 57.345 -0.032 0.000 1.224 58 W CB 0.808 30.234 29.460 -0.057 0.000 1.416 58 W HN 0.691 nan 8.180 nan 0.000 0.503 59 H N 4.114 123.249 119.070 0.109 0.000 2.519 59 H HA 0.666 5.223 4.556 0.001 0.000 0.316 59 H C -0.218 175.115 175.328 0.008 0.000 1.065 59 H CA -0.421 55.660 56.048 0.055 0.000 1.264 59 H CB 0.660 30.470 29.762 0.079 0.000 1.413 59 H HN 0.411 nan 8.280 nan 0.000 0.465 60 M N 3.361 122.700 119.600 -0.435 0.000 2.518 60 M HA 0.589 5.070 4.480 0.001 0.000 0.300 60 M C -1.746 174.115 176.300 -0.732 0.000 1.175 60 M CA -1.313 53.739 55.300 -0.412 0.000 0.890 60 M CB 2.391 34.776 32.600 -0.359 0.000 1.710 60 M HN 0.217 nan 8.290 nan 0.000 0.453 61 V N 3.053 122.641 119.914 -0.543 0.000 2.444 61 V HA 0.599 4.719 4.120 0.001 0.000 0.294 61 V C -1.064 174.815 176.094 -0.360 0.000 1.022 61 V CA -0.345 61.627 62.300 -0.547 0.000 0.850 61 V CB 1.405 33.005 31.823 -0.372 0.000 0.992 61 V HN 0.708 nan 8.190 nan 0.000 0.426 62 F N 1.609 121.469 119.950 -0.149 0.000 2.541 62 F HA 0.719 5.247 4.527 0.001 0.000 0.331 62 F C 0.737 176.514 175.800 -0.038 0.000 1.057 62 F CA -1.275 56.681 58.000 -0.074 0.000 0.975 62 F CB 1.723 40.691 39.000 -0.053 0.000 1.246 62 F HN 0.483 nan 8.300 nan 0.000 0.484 63 S N -1.385 114.465 115.700 0.251 0.000 2.578 63 S HA 0.594 5.065 4.470 0.001 0.000 0.283 63 S C 0.195 174.954 174.600 0.266 0.000 1.195 63 S CA 0.201 58.519 58.200 0.197 0.000 1.050 63 S CB 1.472 64.781 63.200 0.182 0.000 1.012 63 S HN 0.815 nan 8.310 nan 0.000 0.511 64 T N -2.412 112.236 114.554 0.158 0.000 2.993 64 T HA 0.346 4.697 4.350 0.001 0.000 0.260 64 T C 0.012 174.644 174.700 -0.113 0.000 0.939 64 T CA 0.114 62.195 62.100 -0.031 0.000 0.886 64 T CB -0.710 68.121 68.868 -0.063 0.000 1.209 64 T HN 0.801 nan 8.240 nan 0.000 0.518 65 E N 1.150 121.372 120.200 0.037 0.000 2.513 65 E HA -0.197 4.153 4.350 0.001 0.000 0.257 65 E C 1.121 177.714 176.600 -0.011 0.000 1.098 65 E CA 0.318 56.741 56.400 0.039 0.000 0.752 65 E CB -2.048 27.697 29.700 0.075 0.000 1.324 65 E HN 0.935 nan 8.360 nan 0.000 0.403 66 G N 0.254 109.044 108.800 -0.017 0.000 2.216 66 G HA2 -0.456 3.504 3.960 0.001 0.000 0.269 66 G HA3 -0.456 3.504 3.960 0.001 0.000 0.269 66 G C 0.827 175.696 174.900 -0.052 0.000 0.981 66 G CA 1.110 46.193 45.100 -0.029 0.000 0.658 66 G HN 0.410 nan 8.290 nan 0.000 0.539 67 K N -0.374 119.966 120.400 -0.101 0.000 2.585 67 K HA 0.155 4.475 4.320 0.001 0.000 0.194 67 K C 0.752 177.347 176.600 -0.008 0.000 1.037 67 K CA 0.673 56.911 56.287 -0.083 0.000 0.964 67 K CB 0.053 32.451 32.500 -0.171 0.000 0.787 67 K HN 0.540 nan 8.250 nan 0.000 0.488 68 I N 1.412 121.972 120.570 -0.016 0.000 2.782 68 I HA 0.155 4.325 4.170 0.001 0.000 0.279 68 I C -2.564 173.604 176.117 0.083 0.000 1.247 68 I CA -1.925 59.432 61.300 0.096 0.000 1.062 68 I CB 1.603 39.689 38.000 0.143 0.000 1.421 68 I HN -0.336 nan 8.210 nan 0.000 0.558 69 P HA 0.026 nan 4.420 nan 0.000 0.235 69 P C -0.679 176.559 177.300 -0.103 0.000 1.765 69 P CA 0.046 63.073 63.100 -0.122 0.000 1.034 69 P CB -0.661 30.987 31.700 -0.086 0.000 1.984 70 Y N -0.201 120.095 120.300 -0.007 0.000 2.299 70 Y HA 0.611 5.162 4.550 0.001 0.000 0.335 70 Y C 0.508 176.399 175.900 -0.016 0.000 1.287 70 Y CA -0.874 57.223 58.100 -0.005 0.000 1.424 70 Y CB 0.687 39.146 38.460 -0.001 0.000 1.326 70 Y HN -0.053 nan 8.280 nan 0.000 0.567 71 R N 0.382 120.987 120.500 0.175 0.000 2.892 71 R HA 0.300 4.641 4.340 0.001 0.000 0.265 71 R C -0.921 175.486 176.300 0.179 0.000 1.025 71 R CA -1.536 54.600 56.100 0.061 0.000 0.982 71 R CB 1.275 31.568 30.300 -0.013 0.000 1.185 71 R HN 0.798 nan 8.270 nan 0.000 0.484 72 E N 0.076 120.320 120.200 0.072 0.000 2.529 72 E HA 0.216 4.566 4.350 0.001 0.000 0.259 72 E C 1.090 177.815 176.600 0.207 0.000 0.966 72 E CA 1.845 58.320 56.400 0.125 0.000 0.937 72 E CB 0.039 29.704 29.700 -0.057 0.000 0.923 72 E HN 0.792 nan 8.360 nan 0.000 0.468 73 G N 2.273 111.246 108.800 0.288 0.000 2.284 73 G HA2 -0.301 3.659 3.960 0.001 0.000 0.230 73 G HA3 -0.301 3.659 3.960 0.001 0.000 0.230 73 G C 0.447 175.419 174.900 0.119 0.000 1.021 73 G CA 0.156 45.417 45.100 0.268 0.000 0.619 73 G HN 0.483 nan 8.290 nan 0.000 0.510 74 Q N 0.508 120.374 119.800 0.110 0.000 2.492 74 Q HA 0.580 4.921 4.340 0.001 0.000 0.184 74 Q C 0.583 176.583 176.000 -0.000 0.000 1.126 74 Q CA 0.631 56.475 55.803 0.069 0.000 1.196 74 Q CB 0.784 29.586 28.738 0.107 0.000 1.240 74 Q HN 0.985 nan 8.270 nan 0.000 0.651 75 S N -1.060 114.630 115.700 -0.016 0.000 2.588 75 S HA 0.660 5.130 4.470 0.001 0.000 0.269 75 S C -0.892 173.688 174.600 -0.034 0.000 1.157 75 S CA -1.038 57.126 58.200 -0.060 0.000 0.824 75 S CB 0.651 63.809 63.200 -0.071 0.000 1.126 75 S HN 0.613 nan 8.310 nan 0.000 0.464 76 I N -1.137 119.416 120.570 -0.028 0.000 2.910 76 I HA 0.981 5.151 4.170 0.001 0.000 0.310 76 I C 0.214 176.369 176.117 0.063 0.000 1.043 76 I CA -1.102 60.214 61.300 0.027 0.000 1.053 76 I CB 1.662 39.684 38.000 0.036 0.000 1.242 76 I HN 0.861 nan 8.210 nan 0.000 0.452 77 G N 2.243 111.087 108.800 0.074 0.000 2.417 77 G HA2 0.655 4.616 3.960 0.001 0.000 0.334 77 G HA3 0.655 4.616 3.960 0.001 0.000 0.334 77 G C -1.158 173.814 174.900 0.119 0.000 1.150 77 G CA -0.700 44.447 45.100 0.079 0.000 0.923 77 G HN 0.523 nan 8.290 nan 0.000 0.485 78 V N 1.275 121.286 119.914 0.163 0.000 2.823 78 V HA 0.500 4.621 4.120 0.001 0.000 0.312 78 V C -0.410 175.725 176.094 0.068 0.000 1.072 78 V CA -0.653 61.723 62.300 0.126 0.000 0.937 78 V CB 2.077 34.016 31.823 0.195 0.000 1.013 78 V HN 0.636 nan 8.190 nan 0.000 0.430 79 I N 3.330 123.893 120.570 -0.011 0.000 2.437 79 I HA 0.525 4.696 4.170 0.001 0.000 0.279 79 I C 0.644 176.624 176.117 -0.229 0.000 1.028 79 I CA -0.478 60.779 61.300 -0.071 0.000 1.142 79 I CB 1.548 39.511 38.000 -0.061 0.000 1.266 79 I HN 0.765 nan 8.210 nan 0.000 0.461 80 A N 5.098 127.711 122.820 -0.345 0.000 2.492 80 A HA 0.126 4.446 4.320 0.001 0.000 0.236 80 A C 0.030 177.111 177.584 -0.838 0.000 1.078 80 A CA -0.051 51.419 52.037 -0.945 0.000 0.773 80 A CB 0.163 18.718 19.000 -0.742 0.000 1.023 80 A HN 0.633 nan 8.150 nan 0.000 0.504 81 D N -0.306 119.353 120.400 -1.236 0.000 2.384 81 D HA 0.471 5.111 4.640 0.001 0.000 0.244 81 D C 1.222 177.416 176.300 -0.176 0.000 1.251 81 D CA 1.303 54.994 54.000 -0.515 0.000 0.961 81 D CB 0.269 40.855 40.800 -0.356 0.000 1.116 81 D HN 1.158 nan 8.370 nan 0.000 0.484 82 G N -1.242 107.516 108.800 -0.071 0.000 2.552 82 G HA2 -0.016 3.945 3.960 0.001 0.000 0.265 82 G HA3 -0.016 3.945 3.960 0.001 0.000 0.265 82 G C -0.395 174.489 174.900 -0.027 0.000 1.234 82 G CA 0.420 45.519 45.100 -0.002 0.000 0.944 82 G HN 1.244 nan 8.290 nan 0.000 0.568 83 V N -2.541 117.302 119.914 -0.119 0.000 3.120 83 V HA 0.722 4.842 4.120 0.001 0.000 0.303 83 V C -0.087 175.721 176.094 -0.477 0.000 1.238 83 V CA 0.044 62.074 62.300 -0.450 0.000 1.008 83 V CB 1.658 33.338 31.823 -0.239 0.000 1.064 83 V HN 1.647 nan 8.190 nan 0.000 0.434 84 D N 1.016 121.035 120.400 -0.635 0.000 2.380 84 D HA 0.108 4.748 4.640 0.001 0.000 0.254 84 D C 0.498 176.733 176.300 -0.108 0.000 1.288 84 D CA -0.448 53.410 54.000 -0.237 0.000 1.008 84 D CB 0.473 41.179 40.800 -0.156 0.000 1.099 84 D HN 0.863 nan 8.370 nan 0.000 0.537 85 K N -0.307 120.069 120.400 -0.040 0.000 3.256 85 K HA -0.066 4.255 4.320 0.001 0.000 0.285 85 K C -0.194 176.384 176.600 -0.036 0.000 1.086 85 K CA 0.220 56.491 56.287 -0.027 0.000 1.125 85 K CB -0.890 31.608 32.500 -0.005 0.000 1.292 85 K HN 0.479 nan 8.250 nan 0.000 0.312 86 N N -0.705 117.960 118.700 -0.058 0.000 1.926 86 N HA 0.026 4.766 4.740 0.001 0.000 0.221 86 N C -0.021 175.450 175.510 -0.065 0.000 1.410 86 N CA 0.681 53.699 53.050 -0.053 0.000 0.711 86 N CB 0.714 39.171 38.487 -0.051 0.000 1.126 86 N HN 0.250 nan 8.380 nan 0.000 0.546 87 G N 1.628 110.380 108.800 -0.081 0.000 2.273 87 G HA2 -0.311 3.650 3.960 0.001 0.000 0.280 87 G HA3 -0.311 3.650 3.960 0.001 0.000 0.280 87 G C -0.257 174.587 174.900 -0.095 0.000 1.047 87 G CA 0.983 46.034 45.100 -0.081 0.000 0.869 87 G HN 0.567 nan 8.290 nan 0.000 0.502 88 K N 0.446 120.766 120.400 -0.133 0.000 2.378 88 K HA 0.592 4.912 4.320 0.001 0.000 0.252 88 K C -2.513 173.965 176.600 -0.202 0.000 0.931 88 K CA -2.433 53.775 56.287 -0.131 0.000 0.794 88 K CB 2.661 35.099 32.500 -0.104 0.000 1.181 88 K HN -0.023 nan 8.250 nan 0.000 0.425 89 P HA -0.009 nan 4.420 nan 0.000 0.264 89 P C -0.943 176.268 177.300 -0.148 0.000 1.193 89 P CA 0.183 63.190 63.100 -0.154 0.000 0.763 89 P CB 0.257 31.909 31.700 -0.080 0.000 0.810 90 H N 0.889 119.912 119.070 -0.077 0.000 2.972 90 H HA 0.075 4.632 4.556 0.001 0.000 0.343 90 H C 0.930 176.225 175.328 -0.056 0.000 1.054 90 H CA 0.674 56.682 56.048 -0.067 0.000 1.412 90 H CB 0.288 29.996 29.762 -0.090 0.000 1.385 90 H HN 0.300 nan 8.280 nan 0.000 0.600 91 K N 0.919 121.371 120.400 0.087 0.000 2.180 91 K HA 0.179 4.499 4.320 0.001 0.000 0.251 91 K C -0.573 176.046 176.600 0.032 0.000 1.014 91 K CA -0.469 55.840 56.287 0.037 0.000 0.913 91 K CB 0.848 33.361 32.500 0.022 0.000 1.008 91 K HN 0.345 nan 8.250 nan 0.000 0.490 92 V N 3.697 123.618 119.914 0.011 0.000 2.637 92 V HA 0.229 4.349 4.120 0.001 0.000 0.296 92 V C -0.559 175.523 176.094 -0.020 0.000 1.046 92 V CA -0.045 62.258 62.300 0.005 0.000 1.066 92 V CB 0.438 32.263 31.823 0.003 0.000 0.968 92 V HN 0.559 nan 8.190 nan 0.000 0.483 93 R N 5.573 126.061 120.500 -0.021 0.000 2.562 93 R HA 0.544 4.884 4.340 0.001 0.000 0.298 93 R C -1.155 174.971 176.300 -0.289 0.000 0.961 93 R CA -0.839 55.176 56.100 -0.142 0.000 0.881 93 R CB 1.525 31.794 30.300 -0.053 0.000 1.159 93 R HN 0.547 nan 8.270 nan 0.000 0.450 94 L N 2.670 123.604 121.223 -0.481 0.000 2.379 94 L HA 0.448 4.788 4.340 0.001 0.000 0.269 94 L C -0.824 175.504 176.870 -0.905 0.000 1.084 94 L CA -0.333 54.226 54.840 -0.468 0.000 0.802 94 L CB 0.470 42.348 42.059 -0.302 0.000 1.175 94 L HN 0.424 nan 8.230 nan 0.000 0.448 95 Y N 0.191 120.402 120.300 -0.148 0.000 2.396 95 Y HA 0.364 4.914 4.550 0.001 0.000 0.332 95 Y C 0.189 175.985 175.900 -0.172 0.000 1.034 95 Y CA -0.834 57.161 58.100 -0.175 0.000 1.057 95 Y CB 1.853 40.253 38.460 -0.100 0.000 1.220 95 Y HN 0.452 nan 8.280 nan 0.000 0.440 96 S N 3.689 119.339 115.700 -0.083 0.000 2.549 96 S HA 0.307 4.778 4.470 0.001 0.000 0.283 96 S C 0.140 174.680 174.600 -0.101 0.000 1.320 96 S CA -0.421 57.719 58.200 -0.101 0.000 1.058 96 S CB 0.126 63.256 63.200 -0.116 0.000 0.882 96 S HN 0.437 nan 8.310 nan 0.000 0.498 97 I N 2.590 123.068 120.570 -0.153 0.000 2.505 97 I HA 0.092 4.262 4.170 0.001 0.000 0.287 97 I C 1.105 177.099 176.117 -0.206 0.000 1.104 97 I CA -0.174 60.978 61.300 -0.246 0.000 1.387 97 I CB 0.706 38.463 38.000 -0.404 0.000 1.404 97 I HN 0.801 nan 8.210 nan 0.000 0.528 98 A N 4.841 127.525 122.820 -0.226 0.000 2.275 98 A HA 0.135 4.455 4.320 0.001 0.000 0.212 98 A C 0.822 178.233 177.584 -0.288 0.000 1.201 98 A CA 0.014 51.931 52.037 -0.199 0.000 0.843 98 A CB -0.169 18.754 19.000 -0.128 0.000 0.873 98 A HN 0.691 nan 8.150 nan 0.000 0.492 99 S N 0.269 115.791 115.700 -0.297 0.000 2.501 99 S HA 0.586 5.056 4.470 0.001 0.000 0.301 99 S C 0.211 174.765 174.600 -0.078 0.000 1.096 99 S CA 0.011 58.014 58.200 -0.328 0.000 1.063 99 S CB 1.463 64.483 63.200 -0.300 0.000 1.042 99 S HN 0.645 nan 8.310 nan 0.000 0.494 100 S N 1.874 117.545 115.700 -0.049 0.000 2.617 100 S HA 0.535 5.005 4.470 0.001 0.000 0.259 100 S C 1.619 176.334 174.600 0.193 0.000 1.301 100 S CA -0.382 57.901 58.200 0.138 0.000 0.984 100 S CB 0.056 63.385 63.200 0.216 0.000 0.954 100 S HN 1.396 nan 8.310 nan 0.000 0.572 101 A N 1.161 124.022 122.820 0.069 0.000 1.915 101 A HA -0.165 4.155 4.320 0.001 0.000 0.220 101 A C 2.022 179.517 177.584 -0.148 0.000 1.198 101 A CA 2.170 54.076 52.037 -0.218 0.000 0.647 101 A CB -1.376 17.512 19.000 -0.188 0.000 0.825 101 A HN 0.873 nan 8.150 nan 0.000 0.456 102 I N -1.198 119.396 120.570 0.041 0.000 2.830 102 I HA 0.218 4.388 4.170 0.001 0.000 0.263 102 I C 1.362 177.541 176.117 0.103 0.000 1.230 102 I CA 0.420 61.768 61.300 0.080 0.000 1.480 102 I CB -1.245 36.849 38.000 0.156 0.000 1.095 102 I HN 0.586 nan 8.210 nan 0.000 0.455 103 G N 1.811 110.668 108.800 0.095 0.000 2.796 103 G HA2 -0.219 3.742 3.960 0.001 0.000 0.571 103 G HA3 -0.219 3.742 3.960 0.001 0.000 0.571 103 G C -0.289 174.585 174.900 -0.044 0.000 1.370 103 G CA -0.175 44.919 45.100 -0.010 0.000 0.856 103 G HN 0.220 nan 8.290 nan 0.000 0.538 104 D N -0.182 120.079 120.400 -0.231 0.000 2.363 104 D HA 0.161 4.801 4.640 0.001 0.000 0.226 104 D C 1.502 178.058 176.300 0.428 0.000 1.020 104 D CA 0.603 54.536 54.000 -0.111 0.000 0.892 104 D CB -0.039 40.623 40.800 -0.230 0.000 0.900 104 D HN 0.270 nan 8.370 nan 0.000 0.531 105 F N -0.502 119.513 119.950 0.109 0.000 2.724 105 F HA 0.284 4.812 4.527 0.001 0.000 0.306 105 F C 2.046 177.914 175.800 0.114 0.000 1.100 105 F CA -0.023 58.041 58.000 0.106 0.000 1.255 105 F CB 0.030 39.072 39.000 0.070 0.000 1.072 105 F HN 0.050 nan 8.300 nan 0.000 0.589 106 G N 1.300 110.292 108.800 0.320 0.000 2.184 106 G HA2 -0.347 3.614 3.960 0.001 0.000 0.264 106 G HA3 -0.347 3.614 3.960 0.001 0.000 0.264 106 G C 0.524 175.514 174.900 0.151 0.000 0.975 106 G CA 0.783 46.015 45.100 0.220 0.000 0.642 106 G HN 0.409 nan 8.290 nan 0.000 0.536 107 D N -0.741 119.761 120.400 0.170 0.000 2.363 107 D HA 0.387 5.027 4.640 0.001 0.000 0.214 107 D C 1.251 177.597 176.300 0.078 0.000 1.093 107 D CA 0.591 54.661 54.000 0.117 0.000 0.837 107 D CB -0.183 40.702 40.800 0.141 0.000 0.948 107 D HN 0.457 nan 8.370 nan 0.000 0.507 108 S N -0.245 115.494 115.700 0.065 0.000 3.473 108 S HA -0.233 4.237 4.470 0.001 0.000 0.339 108 S C 1.087 175.699 174.600 0.020 0.000 1.148 108 S CA 1.100 59.304 58.200 0.006 0.000 0.969 108 S CB -1.008 62.175 63.200 -0.029 0.000 0.936 108 S HN 0.541 nan 8.310 nan 0.000 0.530 109 K N 1.036 121.475 120.400 0.065 0.000 2.373 109 K HA 0.100 4.421 4.320 0.001 0.000 0.200 109 K C 0.620 177.266 176.600 0.077 0.000 1.054 109 K CA 1.155 57.488 56.287 0.076 0.000 1.065 109 K CB 0.531 33.099 32.500 0.113 0.000 0.886 109 K HN 0.659 nan 8.250 nan 0.000 0.546 110 T N -2.640 111.942 114.554 0.047 0.000 2.888 110 T HA 0.592 4.942 4.350 0.001 0.000 0.288 110 T C -0.874 173.846 174.700 0.033 0.000 1.063 110 T CA -0.766 61.322 62.100 -0.020 0.000 1.010 110 T CB 2.012 70.721 68.868 -0.264 0.000 1.214 110 T HN -0.154 nan 8.240 nan 0.000 0.533 111 V N 0.544 120.416 119.914 -0.071 0.000 2.817 111 V HA 0.658 4.778 4.120 0.001 0.000 0.303 111 V C -1.225 174.647 176.094 -0.371 0.000 1.151 111 V CA -0.369 61.831 62.300 -0.167 0.000 0.929 111 V CB 2.169 33.899 31.823 -0.154 0.000 1.030 111 V HN 1.206 nan 8.190 nan 0.000 0.427 112 S N 6.859 122.287 115.700 -0.454 0.000 2.537 112 S HA 0.809 5.280 4.470 0.001 0.000 0.301 112 S C -0.783 173.471 174.600 -0.577 0.000 1.092 112 S CA -0.586 57.245 58.200 -0.616 0.000 1.048 112 S CB 1.624 64.470 63.200 -0.591 0.000 1.053 112 S HN 0.674 nan 8.310 nan 0.000 0.501 113 L N 1.210 122.030 121.223 -0.672 0.000 2.354 113 L HA 0.586 4.927 4.340 0.001 0.000 0.269 113 L C -0.711 175.958 176.870 -0.336 0.000 1.005 113 L CA -0.735 53.850 54.840 -0.425 0.000 0.819 113 L CB 1.869 43.706 42.059 -0.371 0.000 1.311 113 L HN 0.710 nan 8.230 nan 0.000 0.423 114 C N 3.712 122.948 119.300 -0.106 0.000 2.357 114 C HA 0.588 5.048 4.460 0.001 0.000 0.300 114 C C -0.116 174.916 174.990 0.070 0.000 1.074 114 C CA -0.453 58.603 59.018 0.063 0.000 1.566 114 C CB -0.522 27.355 27.740 0.228 0.000 1.791 114 C HN 0.480 nan 8.230 nan 0.000 0.415 115 V N 5.799 125.727 119.914 0.024 0.000 2.383 115 V HA 0.371 4.492 4.120 0.001 0.000 0.275 115 V C 0.129 176.301 176.094 0.130 0.000 1.036 115 V CA -0.414 61.896 62.300 0.016 0.000 0.889 115 V CB 1.298 33.007 31.823 -0.191 0.000 0.985 115 V HN 0.739 nan 8.190 nan 0.000 0.459 116 K N 5.423 125.924 120.400 0.168 0.000 2.234 116 K HA 0.333 4.654 4.320 0.001 0.000 0.282 116 K C 0.199 176.890 176.600 0.152 0.000 1.039 116 K CA -0.345 56.051 56.287 0.182 0.000 0.928 116 K CB 0.614 33.225 32.500 0.185 0.000 1.039 116 K HN 0.783 nan 8.250 nan 0.000 0.470 117 R N 5.003 125.592 120.500 0.149 0.000 2.216 117 R HA 0.269 4.609 4.340 0.001 0.000 0.332 117 R C -0.846 175.523 176.300 0.116 0.000 1.056 117 R CA -0.718 55.435 56.100 0.088 0.000 0.901 117 R CB 0.470 30.797 30.300 0.045 0.000 1.039 117 R HN 0.538 nan 8.270 nan 0.000 0.456 118 L N 6.027 127.323 121.223 0.122 0.000 2.361 118 L HA 0.386 4.727 4.340 0.001 0.000 0.278 118 L C -0.950 176.021 176.870 0.169 0.000 1.113 118 L CA 0.264 55.204 54.840 0.166 0.000 0.849 118 L CB 0.427 42.600 42.059 0.190 0.000 1.155 118 L HN 0.731 nan 8.230 nan 0.000 0.452 119 I N 6.582 127.276 120.570 0.206 0.000 2.649 119 I HA 0.340 4.510 4.170 0.001 0.000 0.289 119 I C -1.359 174.897 176.117 0.232 0.000 1.222 119 I CA -0.664 60.720 61.300 0.139 0.000 1.046 119 I CB 1.701 39.742 38.000 0.068 0.000 1.272 119 I HN 0.664 nan 8.210 nan 0.000 0.425 120 Y N 2.548 122.870 120.300 0.036 0.000 2.705 120 Y HA 0.750 5.300 4.550 0.001 0.000 0.332 120 Y C -0.725 175.192 175.900 0.029 0.000 1.221 120 Y CA -1.351 56.770 58.100 0.034 0.000 1.059 120 Y CB 1.384 39.866 38.460 0.035 0.000 1.298 120 Y HN 0.362 nan 8.280 nan 0.000 0.459 121 T N 2.148 116.778 114.554 0.126 0.000 2.823 121 T HA 0.511 4.862 4.350 0.001 0.000 0.279 121 T C -0.593 174.204 174.700 0.161 0.000 0.998 121 T CA -0.683 61.434 62.100 0.028 0.000 0.994 121 T CB 0.156 69.050 68.868 0.043 0.000 0.960 121 T HN 0.930 nan 8.240 nan 0.000 0.448 122 N N 2.689 121.443 118.700 0.090 0.000 2.476 122 N HA 0.263 5.004 4.740 0.001 0.000 0.287 122 N C -0.351 175.218 175.510 0.098 0.000 1.262 122 N CA -0.747 52.401 53.050 0.165 0.000 0.980 122 N CB 0.154 38.725 38.487 0.139 0.000 1.163 122 N HN 0.430 nan 8.380 nan 0.000 0.592 123 D N -0.783 119.670 120.400 0.088 0.000 3.032 123 D HA 0.335 4.975 4.640 0.001 0.000 0.241 123 D C -0.093 176.232 176.300 0.042 0.000 1.196 123 D CA 0.214 54.248 54.000 0.058 0.000 0.927 123 D CB -0.340 40.490 40.800 0.051 0.000 1.129 123 D HN 0.636 nan 8.370 nan 0.000 0.458 124 A N -1.004 121.838 122.820 0.036 0.000 2.726 124 A HA 0.441 4.761 4.320 0.001 0.000 0.192 124 A C 1.422 179.016 177.584 0.017 0.000 1.412 124 A CA 0.419 52.471 52.037 0.024 0.000 1.073 124 A CB 0.301 19.314 19.000 0.021 0.000 1.331 124 A HN 0.260 nan 8.150 nan 0.000 0.537 125 G N 0.099 108.911 108.800 0.020 0.000 2.141 125 G HA2 -0.203 3.758 3.960 0.001 0.000 0.242 125 G HA3 -0.203 3.758 3.960 0.001 0.000 0.242 125 G C -0.268 174.631 174.900 -0.003 0.000 0.982 125 G CA 0.363 45.470 45.100 0.012 0.000 0.662 125 G HN 0.628 nan 8.290 nan 0.000 0.527 126 E N 0.153 120.346 120.200 -0.012 0.000 2.200 126 E HA 0.473 4.823 4.350 0.001 0.000 0.283 126 E C 0.544 177.094 176.600 -0.084 0.000 1.015 126 E CA -0.731 55.647 56.400 -0.038 0.000 0.819 126 E CB 1.925 31.605 29.700 -0.034 0.000 1.081 126 E HN 0.486 nan 8.360 nan 0.000 0.397 127 I N 3.559 124.075 120.570 -0.090 0.000 2.436 127 I HA 0.107 4.277 4.170 0.001 0.000 0.289 127 I C -0.856 175.133 176.117 -0.214 0.000 1.083 127 I CA -0.438 60.779 61.300 -0.139 0.000 1.372 127 I CB 0.254 38.207 38.000 -0.079 0.000 1.408 127 I HN 0.187 nan 8.210 nan 0.000 0.516 128 V N 7.229 126.886 119.914 -0.429 0.000 2.834 128 V HA 0.471 4.592 4.120 0.001 0.000 0.313 128 V C -0.016 175.849 176.094 -0.380 0.000 1.060 128 V CA -0.815 61.199 62.300 -0.476 0.000 0.989 128 V CB 1.757 33.103 31.823 -0.795 0.000 1.041 128 V HN 0.671 nan 8.190 nan 0.000 0.459 129 K N 1.367 121.661 120.400 -0.176 0.000 2.471 129 K HA 0.527 4.847 4.320 0.001 0.000 0.252 129 K C 0.111 176.727 176.600 0.026 0.000 0.938 129 K CA -0.530 55.725 56.287 -0.054 0.000 0.796 129 K CB 2.008 34.485 32.500 -0.038 0.000 1.161 129 K HN 0.968 nan 8.250 nan 0.000 0.425 130 G N 1.436 110.296 108.800 0.100 0.000 2.321 130 G HA2 0.033 3.994 3.960 0.001 0.000 0.237 130 G HA3 0.033 3.994 3.960 0.001 0.000 0.237 130 G C 1.078 176.011 174.900 0.055 0.000 1.282 130 G CA -0.446 44.725 45.100 0.118 0.000 0.886 130 G HN 0.372 nan 8.290 nan 0.000 0.528 131 V N 2.309 122.241 119.914 0.030 0.000 2.244 131 V HA -0.217 3.903 4.120 0.001 0.000 0.244 131 V C 2.875 178.937 176.094 -0.053 0.000 1.042 131 V CA 2.025 64.290 62.300 -0.058 0.000 1.006 131 V CB -1.024 30.700 31.823 -0.164 0.000 0.641 131 V HN 0.880 nan 8.190 nan 0.000 0.446 132 C N 0.940 120.238 119.300 -0.003 0.000 2.476 132 C HA -0.089 4.371 4.460 0.001 0.000 0.278 132 C C 3.417 178.478 174.990 0.119 0.000 1.274 132 C CA 1.269 60.340 59.018 0.089 0.000 1.713 132 C CB -0.959 26.882 27.740 0.168 0.000 2.039 132 C HN 0.773 nan 8.230 nan 0.000 0.484 133 S N 0.521 116.297 115.700 0.127 0.000 2.440 133 S HA -0.160 4.310 4.470 0.001 0.000 0.238 133 S C 1.557 176.119 174.600 -0.062 0.000 1.010 133 S CA 1.769 59.995 58.200 0.043 0.000 0.972 133 S CB -0.722 62.555 63.200 0.128 0.000 0.774 133 S HN 0.753 nan 8.310 nan 0.000 0.501 134 N N 0.026 118.708 118.700 -0.030 0.000 2.402 134 N HA 0.119 4.860 4.740 0.001 0.000 0.174 134 N C 1.297 176.738 175.510 -0.114 0.000 1.027 134 N CA 0.732 53.728 53.050 -0.090 0.000 0.891 134 N CB -0.230 38.234 38.487 -0.039 0.000 1.016 134 N HN 0.524 nan 8.380 nan 0.000 0.439 135 F N 2.177 122.025 119.950 -0.170 0.000 2.234 135 F HA 0.014 4.541 4.527 0.001 0.000 0.299 135 F C 1.904 177.586 175.800 -0.198 0.000 1.087 135 F CA 0.864 58.759 58.000 -0.175 0.000 1.340 135 F CB -0.222 38.675 39.000 -0.173 0.000 1.031 135 F HN -0.102 nan 8.300 nan 0.000 0.500 136 L N -0.879 120.139 121.223 -0.343 0.000 2.068 136 L HA -0.199 4.142 4.340 0.001 0.000 0.204 136 L C 2.437 179.012 176.870 -0.493 0.000 1.076 136 L CA 1.123 55.708 54.840 -0.425 0.000 0.753 136 L CB -0.952 40.925 42.059 -0.305 0.000 0.910 136 L HN 0.126 nan 8.230 nan 0.000 0.439 137 C N -0.107 118.849 119.300 -0.573 0.000 2.466 137 C HA -0.077 4.383 4.460 0.001 0.000 0.283 137 C C 1.654 176.028 174.990 -1.026 0.000 1.472 137 C CA 0.317 58.712 59.018 -1.037 0.000 1.765 137 C CB -1.049 25.951 27.740 -1.234 0.000 1.724 137 C HN 0.499 nan 8.230 nan 0.000 0.560 138 D N -0.110 119.916 120.400 -0.623 0.000 2.407 138 D HA 0.181 4.821 4.640 0.001 0.000 0.208 138 D C 0.603 176.674 176.300 -0.382 0.000 1.083 138 D CA 0.036 53.768 54.000 -0.448 0.000 0.844 138 D CB -0.026 40.593 40.800 -0.301 0.000 0.967 138 D HN 0.406 nan 8.370 nan 0.000 0.506 139 L N 1.997 122.942 121.223 -0.463 0.000 2.601 139 L HA -0.060 4.281 4.340 0.001 0.000 0.277 139 L C 0.440 177.194 176.870 -0.193 0.000 1.219 139 L CA 0.432 55.041 54.840 -0.384 0.000 0.915 139 L CB 0.382 42.218 42.059 -0.371 0.000 1.160 139 L HN -0.210 nan 8.230 nan 0.000 0.494 140 Q N 5.010 124.727 119.800 -0.138 0.000 2.290 140 Q HA 0.348 4.688 4.340 0.001 0.000 0.259 140 Q C -2.181 173.803 176.000 -0.026 0.000 0.941 140 Q CA -2.413 53.355 55.803 -0.058 0.000 0.912 140 Q CB 1.190 29.901 28.738 -0.044 0.000 1.244 140 Q HN 0.286 nan 8.270 nan 0.000 0.441 141 P HA -0.072 nan 4.420 nan 0.000 0.257 141 P C 0.668 177.980 177.300 0.020 0.000 1.162 141 P CA 1.466 64.587 63.100 0.036 0.000 0.762 141 P CB 0.256 31.988 31.700 0.053 0.000 0.753 142 G N 2.370 111.181 108.800 0.019 0.000 2.352 142 G HA2 -0.158 3.803 3.960 0.001 0.000 0.204 142 G HA3 -0.158 3.803 3.960 0.001 0.000 0.204 142 G C -0.117 174.773 174.900 -0.017 0.000 1.004 142 G CA -0.460 44.644 45.100 0.007 0.000 0.648 142 G HN 0.483 nan 8.290 nan 0.000 0.491 143 D N 1.409 121.788 120.400 -0.036 0.000 2.399 143 D HA 0.301 4.941 4.640 0.001 0.000 0.241 143 D C 0.670 176.921 176.300 -0.081 0.000 1.133 143 D CA 0.133 54.098 54.000 -0.057 0.000 0.890 143 D CB 0.329 41.073 40.800 -0.093 0.000 1.201 143 D HN 0.523 nan 8.370 nan 0.000 0.432 144 N N -0.363 118.295 118.700 -0.070 0.000 2.513 144 N HA 0.371 5.111 4.740 0.001 0.000 0.274 144 N C -0.815 174.627 175.510 -0.113 0.000 1.189 144 N CA -0.523 52.460 53.050 -0.112 0.000 0.975 144 N CB 1.725 40.152 38.487 -0.100 0.000 1.157 144 N HN 0.064 nan 8.380 nan 0.000 0.465 145 V N 1.613 121.392 119.914 -0.225 0.000 2.668 145 V HA 0.169 4.289 4.120 0.001 0.000 0.304 145 V C -1.248 174.690 176.094 -0.259 0.000 1.071 145 V CA -0.635 61.518 62.300 -0.245 0.000 0.894 145 V CB 1.702 33.128 31.823 -0.661 0.000 1.008 145 V HN 0.615 nan 8.190 nan 0.000 0.425 146 Q N 6.606 126.307 119.800 -0.166 0.000 2.294 146 Q HA 0.520 4.860 4.340 0.001 0.000 0.257 146 Q C -0.786 175.146 176.000 -0.114 0.000 0.955 146 Q CA -0.350 55.356 55.803 -0.161 0.000 0.936 146 Q CB 1.650 30.314 28.738 -0.125 0.000 1.188 146 Q HN 0.610 nan 8.270 nan 0.000 0.420 147 I N 1.716 122.229 120.570 -0.094 0.000 2.693 147 I HA 0.464 4.634 4.170 0.001 0.000 0.303 147 I C 0.457 176.601 176.117 0.045 0.000 1.025 147 I CA -0.687 60.612 61.300 -0.001 0.000 1.086 147 I CB 1.646 39.684 38.000 0.063 0.000 1.268 147 I HN 0.619 nan 8.210 nan 0.000 0.440 148 T N -0.066 114.542 114.554 0.091 0.000 2.906 148 T HA 0.896 5.247 4.350 0.001 0.000 0.295 148 T C -0.056 174.734 174.700 0.149 0.000 1.075 148 T CA -0.123 62.063 62.100 0.143 0.000 1.005 148 T CB 2.413 71.341 68.868 0.100 0.000 1.136 148 T HN 1.415 nan 8.240 nan 0.000 0.498 149 G N 1.194 110.099 108.800 0.175 0.000 2.384 149 G HA2 0.146 4.107 3.960 0.001 0.000 0.204 149 G HA3 0.146 4.107 3.960 0.001 0.000 0.204 149 G C -3.078 171.916 174.900 0.158 0.000 1.237 149 G CA -0.449 44.729 45.100 0.131 0.000 1.060 149 G HN 0.853 nan 8.290 nan 0.000 0.514 150 P HA 0.441 nan 4.420 nan 0.000 0.268 150 P C -0.290 177.053 177.300 0.072 0.000 1.208 150 P CA 0.131 63.297 63.100 0.111 0.000 0.777 150 P CB 1.244 33.035 31.700 0.152 0.000 0.875 151 V N 1.342 121.286 119.914 0.050 0.000 2.680 151 V HA 0.763 4.883 4.120 0.001 0.000 0.309 151 V C 0.468 176.579 176.094 0.028 0.000 1.052 151 V CA 0.224 62.543 62.300 0.031 0.000 0.908 151 V CB 0.988 32.819 31.823 0.013 0.000 1.001 151 V HN 1.105 nan 8.190 nan 0.000 0.431 152 G N 3.608 112.426 108.800 0.029 0.000 2.785 152 G HA2 -0.104 3.856 3.960 0.001 0.000 0.686 152 G HA3 -0.104 3.856 3.960 0.001 0.000 0.686 152 G C -0.369 174.562 174.900 0.051 0.000 1.155 152 G CA -0.035 45.086 45.100 0.035 0.000 0.760 152 G HN 0.755 nan 8.290 nan 0.000 0.624 153 K N 0.430 120.864 120.400 0.056 0.000 2.521 153 K HA 0.135 4.456 4.320 0.001 0.000 0.213 153 K C 1.677 178.329 176.600 0.085 0.000 1.223 153 K CA 0.416 56.742 56.287 0.066 0.000 1.013 153 K CB 0.850 33.380 32.500 0.049 0.000 1.017 153 K HN 0.438 nan 8.250 nan 0.000 0.591 154 E N 1.378 121.627 120.200 0.081 0.000 2.031 154 E HA -0.071 4.279 4.350 0.001 0.000 0.193 154 E C 1.422 178.110 176.600 0.147 0.000 0.994 154 E CA 1.450 57.903 56.400 0.088 0.000 0.800 154 E CB 0.159 29.898 29.700 0.065 0.000 0.752 154 E HN 0.009 nan 8.360 nan 0.000 0.447 155 M N 0.769 120.479 119.600 0.183 0.000 2.633 155 M HA 0.141 4.622 4.480 0.001 0.000 0.226 155 M C 0.123 176.704 176.300 0.469 0.000 1.137 155 M CA 0.137 55.636 55.300 0.332 0.000 1.020 155 M CB -0.862 31.863 32.600 0.207 0.000 1.675 155 M HN 0.103 nan 8.290 nan 0.000 0.500 156 L N 0.124 121.538 121.223 0.318 0.000 2.472 156 L HA 0.052 4.393 4.340 0.001 0.000 0.273 156 L C 0.787 177.819 176.870 0.269 0.000 1.254 156 L CA 0.198 55.179 54.840 0.234 0.000 0.823 156 L CB 0.257 42.385 42.059 0.115 0.000 1.096 156 L HN 0.190 nan 8.230 nan 0.000 0.521 157 M N 2.175 121.729 119.600 -0.076 0.000 2.342 157 M HA 0.328 4.809 4.480 0.001 0.000 0.332 157 M C -2.200 173.990 176.300 -0.182 0.000 1.166 157 M CA -1.666 53.421 55.300 -0.356 0.000 1.086 157 M CB 1.242 33.352 32.600 -0.817 0.000 1.541 157 M HN 0.290 nan 8.290 nan 0.000 0.462 158 P HA 0.142 nan 4.420 nan 0.000 0.274 158 P C -0.727 176.464 177.300 -0.182 0.000 1.246 158 P CA -0.149 62.766 63.100 -0.309 0.000 0.795 158 P CB 1.010 32.172 31.700 -0.896 0.000 1.006 159 K N -0.173 120.169 120.400 -0.096 0.000 2.116 159 K HA -0.051 4.269 4.320 0.001 0.000 0.203 159 K C 0.566 177.190 176.600 0.041 0.000 1.052 159 K CA 0.756 57.040 56.287 -0.004 0.000 0.952 159 K CB -0.371 32.141 32.500 0.020 0.000 0.729 159 K HN 0.503 nan 8.250 nan 0.000 0.446 160 D N 2.129 122.535 120.400 0.009 0.000 2.426 160 D HA -0.035 4.605 4.640 0.001 0.000 0.261 160 D C -1.578 174.760 176.300 0.063 0.000 1.245 160 D CA -1.356 52.673 54.000 0.049 0.000 0.917 160 D CB 1.013 41.880 40.800 0.112 0.000 1.123 160 D HN 0.032 nan 8.370 nan 0.000 0.508 161 P HA 0.011 nan 4.420 nan 0.000 0.245 161 P C -0.227 177.054 177.300 -0.032 0.000 1.206 161 P CA 0.354 63.425 63.100 -0.048 0.000 0.781 161 P CB 0.396 31.909 31.700 -0.311 0.000 0.994 162 N N -0.330 118.360 118.700 -0.016 0.000 2.234 162 N HA 0.247 4.988 4.740 0.001 0.000 0.227 162 N C 0.263 175.807 175.510 0.057 0.000 1.151 162 N CA -0.192 52.820 53.050 -0.064 0.000 0.865 162 N CB 0.332 38.779 38.487 -0.067 0.000 1.066 162 N HN 0.086 nan 8.380 nan 0.000 0.515 163 A N -0.168 122.761 122.820 0.182 0.000 2.304 163 A HA 0.536 4.856 4.320 0.001 0.000 0.271 163 A C 0.549 178.348 177.584 0.359 0.000 1.091 163 A CA -0.197 52.017 52.037 0.295 0.000 0.812 163 A CB 0.292 19.528 19.000 0.394 0.000 1.056 163 A HN 0.148 nan 8.150 nan 0.000 0.489 164 T N 0.937 115.702 114.554 0.352 0.000 2.868 164 T HA 0.484 4.835 4.350 0.001 0.000 0.292 164 T C -0.095 174.857 174.700 0.420 0.000 1.028 164 T CA 0.312 62.624 62.100 0.353 0.000 1.059 164 T CB 0.391 69.426 68.868 0.278 0.000 0.991 164 T HN 0.632 nan 8.240 nan 0.000 0.531 165 I N 2.774 123.580 120.570 0.394 0.000 2.598 165 I HA 0.267 4.438 4.170 0.001 0.000 0.277 165 I C -1.446 174.844 176.117 0.288 0.000 1.179 165 I CA -0.803 60.716 61.300 0.365 0.000 1.081 165 I CB 0.519 38.684 38.000 0.275 0.000 1.272 165 I HN 0.416 nan 8.210 nan 0.000 0.471 166 I N 7.171 127.883 120.570 0.236 0.000 2.416 166 I HA 0.270 4.441 4.170 0.001 0.000 0.288 166 I C -0.009 176.063 176.117 -0.075 0.000 1.051 166 I CA -0.071 61.285 61.300 0.094 0.000 1.375 166 I CB 1.049 39.024 38.000 -0.042 0.000 1.407 166 I HN 0.624 nan 8.210 nan 0.000 0.516 167 M N 6.933 126.398 119.600 -0.226 0.000 2.027 167 M HA 0.344 4.824 4.480 0.001 0.000 0.329 167 M C -1.060 174.905 176.300 -0.559 0.000 0.971 167 M CA -0.645 54.184 55.300 -0.786 0.000 0.933 167 M CB 1.238 33.132 32.600 -1.176 0.000 1.392 167 M HN 0.204 nan 8.290 nan 0.000 0.394 168 L N 3.004 123.987 121.223 -0.400 0.000 2.278 168 L HA 0.750 5.090 4.340 0.001 0.000 0.287 168 L C 0.167 177.088 176.870 0.084 0.000 1.072 168 L CA -0.194 54.561 54.840 -0.142 0.000 0.819 168 L CB 0.035 41.973 42.059 -0.201 0.000 1.176 168 L HN 0.729 nan 8.230 nan 0.000 0.435 169 A N 2.827 125.754 122.820 0.178 0.000 2.475 169 A HA 0.903 5.223 4.320 0.001 0.000 0.301 169 A C -0.278 177.422 177.584 0.193 0.000 1.059 169 A CA -0.442 51.776 52.037 0.302 0.000 0.710 169 A CB 1.791 21.087 19.000 0.493 0.000 1.288 169 A HN 0.669 nan 8.150 nan 0.000 0.408 170 T N -0.416 114.225 114.554 0.145 0.000 2.881 170 T HA 0.710 5.060 4.350 0.001 0.000 0.290 170 T C 0.682 175.437 174.700 0.092 0.000 1.000 170 T CA 0.137 62.300 62.100 0.104 0.000 0.978 170 T CB 1.027 69.933 68.868 0.062 0.000 0.997 170 T HN 2.593 nan 8.240 nan 0.000 0.443 171 G N 2.996 111.857 108.800 0.102 0.000 2.594 171 G HA2 -0.365 3.596 3.960 0.001 0.000 0.297 171 G HA3 -0.365 3.596 3.960 0.001 0.000 0.297 171 G C 1.117 176.108 174.900 0.152 0.000 1.273 171 G CA 1.097 46.261 45.100 0.107 0.000 0.974 171 G HN 1.996 nan 8.290 nan 0.000 0.552 172 T N -0.951 113.711 114.554 0.180 0.000 3.118 172 T HA 0.225 4.576 4.350 0.001 0.000 0.269 172 T C 2.113 176.958 174.700 0.242 0.000 1.166 172 T CA 1.470 63.707 62.100 0.228 0.000 1.073 172 T CB -0.450 68.576 68.868 0.262 0.000 0.884 172 T HN 1.772 nan 8.240 nan 0.000 0.550 173 G N 0.842 109.759 108.800 0.196 0.000 2.848 173 G HA2 0.090 4.050 3.960 0.001 0.000 0.208 173 G HA3 0.090 4.050 3.960 0.001 0.000 0.208 173 G C 1.131 176.085 174.900 0.090 0.000 1.152 173 G CA 0.128 45.310 45.100 0.136 0.000 0.789 173 G HN 0.567 nan 8.290 nan 0.000 0.531 174 I N 0.996 121.687 120.570 0.201 0.000 2.617 174 I HA 0.194 4.364 4.170 0.001 0.000 0.256 174 I C 2.770 178.979 176.117 0.154 0.000 1.167 174 I CA 0.814 62.300 61.300 0.309 0.000 1.469 174 I CB -0.145 38.125 38.000 0.451 0.000 1.098 174 I HN 0.157 nan 8.210 nan 0.000 0.436 175 A N 2.552 125.429 122.820 0.096 0.000 1.883 175 A HA -0.256 4.064 4.320 0.001 0.000 0.222 175 A C 0.154 177.641 177.584 -0.161 0.000 1.339 175 A CA 2.849 54.888 52.037 0.005 0.000 0.692 175 A CB -2.652 16.352 19.000 0.007 0.000 0.845 175 A HN 0.461 nan 8.150 nan 0.000 0.467 176 P HA -0.118 nan 4.420 nan 0.000 0.220 176 P C 1.005 178.001 177.300 -0.507 0.000 1.148 176 P CA 1.146 63.971 63.100 -0.459 0.000 0.803 176 P CB -0.250 31.082 31.700 -0.613 0.000 0.782 177 F N 0.254 120.034 119.950 -0.282 0.000 2.367 177 F HA 0.101 4.629 4.527 0.001 0.000 0.298 177 F C 2.724 178.560 175.800 0.058 0.000 1.094 177 F CA 0.202 58.027 58.000 -0.291 0.000 1.409 177 F CB -1.274 37.605 39.000 -0.201 0.000 1.064 177 F HN -0.139 nan 8.300 nan 0.000 0.528 178 R N 0.150 120.805 120.500 0.258 0.000 2.115 178 R HA -0.114 4.226 4.340 0.001 0.000 0.230 178 R C 2.373 178.791 176.300 0.196 0.000 1.111 178 R CA 1.282 57.557 56.100 0.291 0.000 0.976 178 R CB -0.462 29.829 30.300 -0.015 0.000 0.870 178 R HN 0.297 nan 8.270 nan 0.000 0.445 179 S N -0.013 115.750 115.700 0.105 0.000 2.345 179 S HA -0.103 4.368 4.470 0.001 0.000 0.220 179 S C 1.772 176.541 174.600 0.283 0.000 1.031 179 S CA 0.798 59.071 58.200 0.123 0.000 0.996 179 S CB -0.326 62.934 63.200 0.100 0.000 0.882 179 S HN 0.274 nan 8.310 nan 0.000 0.445 180 F N 2.199 122.168 119.950 0.032 0.000 2.024 180 F HA -0.162 4.366 4.527 0.001 0.000 0.296 180 F C 2.262 178.037 175.800 -0.040 0.000 1.137 180 F CA 1.529 59.507 58.000 -0.037 0.000 1.200 180 F CB -1.252 37.742 39.000 -0.010 0.000 0.954 180 F HN 0.206 nan 8.300 nan 0.000 0.497 181 L N -2.334 119.060 121.223 0.285 0.000 2.043 181 L HA -0.283 4.058 4.340 0.001 0.000 0.212 181 L C 2.381 179.290 176.870 0.065 0.000 1.075 181 L CA 1.470 56.399 54.840 0.149 0.000 0.752 181 L CB -0.928 41.250 42.059 0.199 0.000 0.891 181 L HN 0.234 nan 8.230 nan 0.000 0.432 182 W N 0.862 122.129 121.300 -0.057 0.000 2.325 182 W HA -0.246 4.414 4.660 0.001 0.000 0.299 182 W C 2.805 179.331 176.519 0.011 0.000 1.215 182 W CA 1.900 59.229 57.345 -0.026 0.000 1.244 182 W CB -0.173 29.328 29.460 0.068 0.000 1.140 182 W HN 0.095 nan 8.180 nan 0.000 0.523 183 K N -0.452 120.029 120.400 0.135 0.000 2.167 183 K HA -0.086 4.234 4.320 0.001 0.000 0.203 183 K C 1.886 178.419 176.600 -0.111 0.000 1.052 183 K CA 1.157 57.426 56.287 -0.031 0.000 0.956 183 K CB -0.292 32.071 32.500 -0.228 0.000 0.735 183 K HN 0.050 nan 8.250 nan 0.000 0.451 184 M N -0.470 118.971 119.600 -0.265 0.000 2.476 184 M HA -0.000 4.480 4.480 0.001 0.000 0.262 184 M C 0.463 176.158 176.300 -1.008 0.000 1.079 184 M CA 1.278 56.184 55.300 -0.657 0.000 1.104 184 M CB 0.201 32.123 32.600 -1.130 0.000 1.409 184 M HN 0.141 nan 8.290 nan 0.000 0.467 185 F N -3.235 116.685 119.950 -0.050 0.000 1.975 185 F HA 0.184 4.711 4.527 0.001 0.000 0.259 185 F C 1.064 176.920 175.800 0.092 0.000 1.011 185 F CA -0.487 57.494 58.000 -0.031 0.000 1.196 185 F CB -0.361 38.514 39.000 -0.208 0.000 1.427 185 F HN -0.238 nan 8.300 nan 0.000 0.669 186 F N 2.283 122.234 119.950 0.003 0.000 2.754 186 F HA 0.106 4.634 4.527 0.001 0.000 0.298 186 F C 0.253 176.011 175.800 -0.069 0.000 1.234 186 F CA 0.347 58.236 58.000 -0.185 0.000 1.460 186 F CB -1.642 36.973 39.000 -0.642 0.000 1.120 186 F HN 0.111 nan 8.300 nan 0.000 0.592 187 E N -1.040 119.295 120.200 0.224 0.000 2.433 187 E HA 0.469 4.820 4.350 0.001 0.000 0.278 187 E C -0.727 176.030 176.600 0.261 0.000 0.976 187 E CA -1.050 55.499 56.400 0.249 0.000 0.793 187 E CB 2.463 32.394 29.700 0.386 0.000 1.311 187 E HN -0.057 nan 8.360 nan 0.000 0.460 188 K N 1.482 122.043 120.400 0.268 0.000 2.578 188 K HA 0.450 4.770 4.320 0.001 0.000 0.250 188 K C -1.551 175.181 176.600 0.219 0.000 0.955 188 K CA -0.621 55.807 56.287 0.235 0.000 0.825 188 K CB 1.342 33.906 32.500 0.107 0.000 1.151 188 K HN 0.403 nan 8.250 nan 0.000 0.432 189 H N 0.332 119.449 119.070 0.078 0.000 2.569 189 H HA 0.196 4.752 4.556 0.001 0.000 0.357 189 H C -0.635 174.727 175.328 0.058 0.000 1.153 189 H CA -0.892 55.200 56.048 0.073 0.000 1.193 189 H CB 1.481 31.305 29.762 0.104 0.000 1.602 189 H HN 0.509 nan 8.280 nan 0.000 0.523 190 D N 0.478 120.958 120.400 0.132 0.000 2.434 190 D HA 0.061 4.702 4.640 0.001 0.000 0.232 190 D C -0.057 176.296 176.300 0.089 0.000 1.166 190 D CA 0.147 54.196 54.000 0.081 0.000 0.830 190 D CB 0.289 41.112 40.800 0.039 0.000 0.960 190 D HN 0.572 nan 8.370 nan 0.000 0.497 191 D N -1.409 119.075 120.400 0.139 0.000 2.557 191 D HA -0.002 4.639 4.640 0.001 0.000 0.317 191 D C -0.526 175.882 176.300 0.181 0.000 1.403 191 D CA -0.456 53.617 54.000 0.123 0.000 0.886 191 D CB -0.683 40.182 40.800 0.108 0.000 1.363 191 D HN 0.166 nan 8.370 nan 0.000 0.458 192 Y N 0.971 121.287 120.300 0.026 0.000 2.348 192 Y HA 0.477 5.027 4.550 0.001 0.000 0.321 192 Y C -1.711 174.180 175.900 -0.013 0.000 1.163 192 Y CA -0.645 57.438 58.100 -0.028 0.000 1.070 192 Y CB 1.632 40.020 38.460 -0.121 0.000 1.250 192 Y HN -0.231 nan 8.280 nan 0.000 0.425 193 K N 7.153 127.212 120.400 -0.569 0.000 2.690 193 K HA 0.212 4.532 4.320 0.001 0.000 0.243 193 K C -1.532 174.755 176.600 -0.522 0.000 0.982 193 K CA -0.761 55.291 56.287 -0.390 0.000 0.955 193 K CB 1.447 33.838 32.500 -0.181 0.000 1.185 193 K HN 0.499 nan 8.250 nan 0.000 0.467 194 F N 2.926 122.459 119.950 -0.695 0.000 2.571 194 F HA 0.012 4.539 4.527 0.001 0.000 0.384 194 F C 0.628 176.270 175.800 -0.263 0.000 1.058 194 F CA 0.613 58.305 58.000 -0.513 0.000 1.200 194 F CB 0.182 38.916 39.000 -0.443 0.000 1.077 194 F HN 0.595 nan 8.300 nan 0.000 0.558 195 N N 2.828 121.068 118.700 -0.767 0.000 2.184 195 N HA 0.237 4.978 4.740 0.001 0.000 0.234 195 N C 0.569 175.678 175.510 -0.668 0.000 1.282 195 N CA 0.029 52.721 53.050 -0.598 0.000 0.877 195 N CB 0.181 38.484 38.487 -0.306 0.000 1.184 195 N HN 0.785 nan 8.380 nan 0.000 0.510 196 G N 0.412 108.536 108.800 -1.126 0.000 2.945 196 G HA2 0.448 4.409 3.960 0.001 0.000 0.156 196 G HA3 0.448 4.409 3.960 0.001 0.000 0.156 196 G C -1.175 173.468 174.900 -0.428 0.000 1.375 196 G CA -0.239 44.535 45.100 -0.542 0.000 1.039 196 G HN 0.076 nan 8.290 nan 0.000 0.586 197 L N 0.393 121.706 121.223 0.151 0.000 2.356 197 L HA 0.760 5.101 4.340 0.001 0.000 0.277 197 L C 0.087 177.366 176.870 0.683 0.000 0.996 197 L CA -0.605 54.451 54.840 0.360 0.000 0.822 197 L CB 1.597 43.757 42.059 0.169 0.000 1.256 197 L HN 0.568 nan 8.230 nan 0.000 0.413 198 G N 4.019 113.238 108.800 0.699 0.000 2.522 198 G HA2 0.382 4.342 3.960 0.001 0.000 0.318 198 G HA3 0.382 4.342 3.960 0.001 0.000 0.318 198 G C -1.963 173.120 174.900 0.305 0.000 1.192 198 G CA -0.276 45.120 45.100 0.493 0.000 0.988 198 G HN 0.529 nan 8.290 nan 0.000 0.480 199 W N 4.464 125.781 121.300 0.028 0.000 2.429 199 W HA 0.670 5.330 4.660 0.001 0.000 0.314 199 W C -1.612 174.813 176.519 -0.158 0.000 1.062 199 W CA -1.658 55.590 57.345 -0.162 0.000 1.211 199 W CB 1.787 31.232 29.460 -0.025 0.000 1.305 199 W HN 0.341 nan 8.180 nan 0.000 0.476 200 L N 6.339 127.608 121.223 0.077 0.000 2.346 200 L HA 0.682 5.022 4.340 0.001 0.000 0.274 200 L C -1.845 174.904 176.870 -0.202 0.000 1.007 200 L CA -0.605 54.192 54.840 -0.071 0.000 0.818 200 L CB 1.376 43.357 42.059 -0.131 0.000 1.284 200 L HN 0.172 nan 8.230 nan 0.000 0.424 201 F N 5.755 125.622 119.950 -0.137 0.000 2.553 201 F HA 0.547 5.074 4.527 0.001 0.000 0.335 201 F C -0.781 175.036 175.800 0.029 0.000 1.148 201 F CA -0.558 57.406 58.000 -0.060 0.000 0.963 201 F CB 1.822 40.734 39.000 -0.145 0.000 1.217 201 F HN 0.307 nan 8.300 nan 0.000 0.441 202 L N 3.599 124.976 121.223 0.256 0.000 2.319 202 L HA 0.875 5.215 4.340 0.001 0.000 0.281 202 L C -0.246 176.744 176.870 0.200 0.000 1.005 202 L CA -0.273 54.706 54.840 0.231 0.000 0.828 202 L CB 1.399 43.596 42.059 0.230 0.000 1.227 202 L HN 0.586 nan 8.230 nan 0.000 0.415 203 G N 5.143 114.044 108.800 0.167 0.000 2.370 203 G HA2 0.609 4.569 3.960 0.001 0.000 0.317 203 G HA3 0.609 4.569 3.960 0.001 0.000 0.317 203 G C -1.098 173.861 174.900 0.098 0.000 1.162 203 G CA -0.069 45.116 45.100 0.140 0.000 0.922 203 G HN 0.971 nan 8.290 nan 0.000 0.454 204 V N 0.342 120.289 119.914 0.055 0.000 3.159 204 V HA 0.753 4.874 4.120 0.001 0.000 0.308 204 V C -2.213 173.881 176.094 0.000 0.000 1.190 204 V CA -2.007 60.311 62.300 0.030 0.000 1.037 204 V CB 2.456 34.280 31.823 0.000 0.000 1.060 204 V HN 0.411 nan 8.190 nan 0.000 0.437 205 P HA 0.075 nan 4.420 nan 0.000 0.221 205 P C 0.573 177.855 177.300 -0.030 0.000 1.155 205 P CA 1.726 64.813 63.100 -0.021 0.000 0.812 205 P CB 0.255 31.960 31.700 0.008 0.000 0.801 206 T N -4.071 110.468 114.554 -0.024 0.000 2.865 206 T HA 0.379 4.730 4.350 0.001 0.000 0.294 206 T C 1.125 175.801 174.700 -0.039 0.000 1.119 206 T CA 0.096 62.180 62.100 -0.027 0.000 1.007 206 T CB 1.366 70.222 68.868 -0.019 0.000 1.225 206 T HN -0.041 nan 8.240 nan 0.000 0.515 207 S N 0.617 116.297 115.700 -0.033 0.000 2.406 207 S HA -0.073 4.397 4.470 0.001 0.000 0.228 207 S C 2.001 176.568 174.600 -0.053 0.000 1.020 207 S CA 1.077 59.251 58.200 -0.042 0.000 0.965 207 S CB -1.072 62.120 63.200 -0.014 0.000 0.798 207 S HN 1.095 nan 8.310 nan 0.000 0.488 208 S N 0.667 116.341 115.700 -0.043 0.000 2.603 208 S HA 0.174 4.644 4.470 0.001 0.000 0.229 208 S C 1.318 175.880 174.600 -0.063 0.000 0.972 208 S CA 0.520 58.689 58.200 -0.051 0.000 0.935 208 S CB -0.380 62.796 63.200 -0.039 0.000 0.769 208 S HN 0.420 nan 8.310 nan 0.000 0.536 209 S N 0.396 116.059 115.700 -0.062 0.000 2.559 209 S HA 0.415 4.886 4.470 0.001 0.000 0.226 209 S C 0.266 174.814 174.600 -0.086 0.000 1.000 209 S CA -0.521 57.643 58.200 -0.060 0.000 0.948 209 S CB -0.028 63.155 63.200 -0.030 0.000 0.870 209 S HN 0.414 nan 8.310 nan 0.000 0.497 210 L N 2.397 123.548 121.223 -0.120 0.000 2.453 210 L HA 0.260 4.600 4.340 0.001 0.000 0.272 210 L C -0.561 176.215 176.870 -0.156 0.000 1.182 210 L CA 0.174 54.908 54.840 -0.176 0.000 0.858 210 L CB 0.424 42.327 42.059 -0.260 0.000 1.120 210 L HN 0.125 nan 8.230 nan 0.000 0.474 211 L N 4.917 126.071 121.223 -0.115 0.000 2.298 211 L HA 0.313 4.654 4.340 0.001 0.000 0.284 211 L C -0.728 176.050 176.870 -0.154 0.000 1.013 211 L CA -0.715 53.958 54.840 -0.278 0.000 0.824 211 L CB 0.668 42.585 42.059 -0.236 0.000 1.221 211 L HN 0.549 nan 8.230 nan 0.000 0.418 212 Y N 1.300 121.576 120.300 -0.040 0.000 4.272 212 Y HA -0.339 4.212 4.550 0.001 0.000 0.232 212 Y C 1.700 177.461 175.900 -0.233 0.000 1.149 212 Y CA 0.840 58.807 58.100 -0.221 0.000 1.961 212 Y CB -1.956 36.220 38.460 -0.472 0.000 1.611 212 Y HN 0.728 nan 8.280 nan 0.000 0.682 213 K N -0.092 120.375 120.400 0.112 0.000 2.009 213 K HA -0.238 4.082 4.320 0.001 0.000 0.210 213 K C 1.466 178.203 176.600 0.229 0.000 1.049 213 K CA 2.036 58.508 56.287 0.309 0.000 0.929 213 K CB -0.257 32.383 32.500 0.233 0.000 0.714 213 K HN 0.318 nan 8.250 nan 0.000 0.440 214 E N 1.330 121.599 120.200 0.115 0.000 2.068 214 E HA -0.226 4.125 4.350 0.001 0.000 0.207 214 E C 2.016 178.678 176.600 0.103 0.000 1.032 214 E CA 2.185 58.640 56.400 0.092 0.000 0.839 214 E CB -0.249 29.479 29.700 0.046 0.000 0.758 214 E HN 0.491 nan 8.360 nan 0.000 0.457 215 E N -0.625 119.608 120.200 0.055 0.000 2.049 215 E HA -0.193 4.157 4.350 0.001 0.000 0.198 215 E C 1.780 178.441 176.600 0.102 0.000 1.007 215 E CA 1.269 57.727 56.400 0.096 0.000 0.809 215 E CB -0.299 29.396 29.700 -0.008 0.000 0.749 215 E HN 0.244 nan 8.360 nan 0.000 0.450 216 F N 0.145 120.226 119.950 0.218 0.000 2.641 216 F HA 0.014 4.541 4.527 0.001 0.000 0.298 216 F C 2.156 178.044 175.800 0.146 0.000 1.146 216 F CA 0.897 58.984 58.000 0.145 0.000 1.464 216 F CB -0.785 38.423 39.000 0.348 0.000 1.101 216 F HN 0.035 nan 8.300 nan 0.000 0.585 217 G N -0.080 108.887 108.800 0.279 0.000 2.411 217 G HA2 -0.124 3.837 3.960 0.001 0.000 0.213 217 G HA3 -0.124 3.837 3.960 0.001 0.000 0.213 217 G C 1.762 176.737 174.900 0.126 0.000 1.166 217 G CA 0.060 45.271 45.100 0.185 0.000 0.802 217 G HN 0.253 nan 8.290 nan 0.000 0.533 218 K N -0.215 120.275 120.400 0.149 0.000 2.155 218 K HA 0.156 4.476 4.320 0.001 0.000 0.203 218 K C 2.509 179.196 176.600 0.146 0.000 1.052 218 K CA 0.684 57.055 56.287 0.140 0.000 0.948 218 K CB -0.190 32.387 32.500 0.127 0.000 0.728 218 K HN 0.239 nan 8.250 nan 0.000 0.448 219 M N 1.014 120.646 119.600 0.054 0.000 2.159 219 M HA -0.134 4.347 4.480 0.001 0.000 0.263 219 M C 1.899 177.971 176.300 -0.381 0.000 1.063 219 M CA 1.227 56.294 55.300 -0.389 0.000 1.110 219 M CB -0.007 32.034 32.600 -0.932 0.000 1.374 219 M HN -0.159 nan 8.290 nan 0.000 0.411 220 K N 0.823 121.180 120.400 -0.072 0.000 2.589 220 K HA -0.067 4.253 4.320 0.001 0.000 0.192 220 K C 0.755 177.350 176.600 -0.008 0.000 1.029 220 K CA 1.109 57.437 56.287 0.067 0.000 1.031 220 K CB -0.044 32.541 32.500 0.142 0.000 0.821 220 K HN 0.427 nan 8.250 nan 0.000 0.502 221 E N -1.661 118.522 120.200 -0.029 0.000 2.441 221 E HA 0.139 4.489 4.350 0.001 0.000 0.207 221 E C 1.362 177.956 176.600 -0.010 0.000 0.803 221 E CA -0.364 56.029 56.400 -0.012 0.000 1.240 221 E CB 0.074 29.777 29.700 0.006 0.000 1.233 221 E HN -0.029 nan 8.360 nan 0.000 0.590 222 R N 0.985 121.481 120.500 -0.006 0.000 2.249 222 R HA 0.015 4.355 4.340 0.001 0.000 0.230 222 R C -0.095 176.234 176.300 0.049 0.000 1.121 222 R CA 1.101 57.226 56.100 0.042 0.000 0.997 222 R CB 0.193 30.566 30.300 0.122 0.000 0.867 222 R HN 0.136 nan 8.270 nan 0.000 0.465 223 A N -0.032 122.774 122.820 -0.023 0.000 2.778 223 A HA 0.201 4.521 4.320 0.001 0.000 0.249 223 A C -2.132 175.443 177.584 -0.015 0.000 1.317 223 A CA -0.714 51.343 52.037 0.034 0.000 1.170 223 A CB 0.562 19.695 19.000 0.221 0.000 1.341 223 A HN -0.019 nan 8.150 nan 0.000 0.785 224 P HA -0.116 nan 4.420 nan 0.000 0.236 224 P C 0.537 177.817 177.300 -0.034 0.000 1.172 224 P CA 1.035 64.117 63.100 -0.031 0.000 0.759 224 P CB 0.429 32.109 31.700 -0.034 0.000 0.843 225 E N -0.053 120.144 120.200 -0.005 0.000 2.307 225 E HA 0.017 4.367 4.350 0.001 0.000 0.195 225 E C 1.039 177.641 176.600 0.003 0.000 0.975 225 E CA 0.598 56.987 56.400 -0.019 0.000 0.878 225 E CB -0.204 29.487 29.700 -0.015 0.000 0.845 225 E HN 0.386 nan 8.360 nan 0.000 0.488 226 N N -0.503 118.258 118.700 0.101 0.000 2.322 226 N HA 0.062 4.803 4.740 0.001 0.000 0.181 226 N C -0.156 175.615 175.510 0.434 0.000 1.088 226 N CA 0.017 53.203 53.050 0.227 0.000 0.885 226 N CB 0.373 39.046 38.487 0.309 0.000 1.013 226 N HN -0.029 nan 8.380 nan 0.000 0.472 227 F N 1.018 120.984 119.950 0.027 0.000 2.483 227 F HA 0.604 5.132 4.527 0.001 0.000 0.329 227 F C -0.323 175.348 175.800 -0.216 0.000 1.064 227 F CA -1.353 56.593 58.000 -0.090 0.000 0.986 227 F CB 1.254 39.995 39.000 -0.432 0.000 1.218 227 F HN -0.294 nan 8.300 nan 0.000 0.484 228 R N 4.098 123.882 120.500 -1.193 0.000 2.658 228 R HA 0.510 4.851 4.340 0.001 0.000 0.287 228 R C -2.472 173.076 176.300 -1.253 0.000 1.209 228 R CA -0.456 54.986 56.100 -1.098 0.000 1.046 228 R CB 1.419 31.005 30.300 -1.190 0.000 1.247 228 R HN 0.633 nan 8.270 nan 0.000 0.405 229 V N 3.548 122.862 119.914 -0.999 0.000 2.459 229 V HA 0.592 4.713 4.120 0.001 0.000 0.295 229 V C -1.469 174.287 176.094 -0.564 0.000 1.029 229 V CA -0.287 61.579 62.300 -0.725 0.000 0.874 229 V CB 2.009 33.539 31.823 -0.489 0.000 0.985 229 V HN 0.813 nan 8.190 nan 0.000 0.438 230 D N 5.620 125.714 120.400 -0.510 0.000 2.542 230 D HA 0.411 5.052 4.640 0.001 0.000 0.252 230 D C -0.992 175.249 176.300 -0.098 0.000 1.222 230 D CA -0.028 53.748 54.000 -0.374 0.000 0.895 230 D CB 1.167 41.690 40.800 -0.461 0.000 1.207 230 D HN 0.566 nan 8.370 nan 0.000 0.558 231 Y N 0.771 121.062 120.300 -0.014 0.000 2.326 231 Y HA 0.545 5.096 4.550 0.001 0.000 0.324 231 Y C 0.778 176.720 175.900 0.070 0.000 1.291 231 Y CA -1.244 56.881 58.100 0.042 0.000 1.348 231 Y CB 1.313 39.807 38.460 0.056 0.000 1.294 231 Y HN 0.418 nan 8.280 nan 0.000 0.525 232 A N 1.552 124.522 122.820 0.251 0.000 3.370 232 A HA 0.381 4.702 4.320 0.001 0.000 0.295 232 A C -1.112 176.511 177.584 0.065 0.000 1.030 232 A CA -0.446 51.684 52.037 0.155 0.000 0.883 232 A CB -0.436 18.671 19.000 0.179 0.000 1.191 232 A HN 0.486 nan 8.150 nan 0.000 0.507 233 V N 2.862 122.806 119.914 0.049 0.000 2.356 233 V HA -0.035 4.086 4.120 0.001 0.000 0.244 233 V C 1.928 177.975 176.094 -0.079 0.000 1.120 233 V CA 1.046 63.339 62.300 -0.012 0.000 1.181 233 V CB -0.795 31.029 31.823 0.002 0.000 1.244 233 V HN 1.002 nan 8.190 nan 0.000 0.487 234 S N 4.186 119.785 115.700 -0.168 0.000 2.413 234 S HA -0.338 4.133 4.470 0.001 0.000 0.237 234 S C 1.875 176.302 174.600 -0.288 0.000 1.044 234 S CA 1.979 59.943 58.200 -0.394 0.000 1.024 234 S CB -0.298 62.514 63.200 -0.647 0.000 0.829 234 S HN 0.748 nan 8.310 nan 0.000 0.475 235 R N 1.369 121.777 120.500 -0.154 0.000 2.156 235 R HA 0.148 4.489 4.340 0.001 0.000 0.207 235 R C 0.679 176.943 176.300 -0.058 0.000 1.040 235 R CA 0.901 56.946 56.100 -0.093 0.000 1.013 235 R CB 0.140 30.408 30.300 -0.053 0.000 0.931 235 R HN 0.519 nan 8.270 nan 0.000 0.465 236 E N 0.752 120.925 120.200 -0.046 0.000 2.542 236 E HA 0.159 4.509 4.350 0.001 0.000 0.224 236 E C -1.110 175.481 176.600 -0.014 0.000 1.110 236 E CA -0.081 56.306 56.400 -0.022 0.000 1.350 236 E CB 1.033 30.728 29.700 -0.009 0.000 1.302 236 E HN 0.175 nan 8.360 nan 0.000 0.435 237 Q N 0.174 119.957 119.800 -0.028 0.000 2.468 237 Q HA 0.221 4.561 4.340 0.001 0.000 0.263 237 Q C -1.315 174.671 176.000 -0.024 0.000 0.979 237 Q CA -0.547 55.248 55.803 -0.014 0.000 0.932 237 Q CB 2.186 30.926 28.738 0.002 0.000 1.462 237 Q HN 0.282 nan 8.270 nan 0.000 0.403 238 T N -1.308 113.242 114.554 -0.006 0.000 2.900 238 T HA 0.615 4.966 4.350 0.001 0.000 0.303 238 T C -0.239 174.464 174.700 0.006 0.000 1.142 238 T CA -0.757 61.342 62.100 -0.001 0.000 1.007 238 T CB 1.474 70.342 68.868 0.000 0.000 1.156 238 T HN 0.648 nan 8.240 nan 0.000 0.490 239 N N 1.809 120.515 118.700 0.010 0.000 2.616 239 N HA 0.476 5.217 4.740 0.001 0.000 0.278 239 N C 1.668 177.179 175.510 0.001 0.000 1.309 239 N CA 0.062 53.114 53.050 0.004 0.000 0.806 239 N CB -0.685 37.805 38.487 0.006 0.000 1.157 239 N HN 0.776 nan 8.380 nan 0.000 0.401 240 A N 0.868 123.687 122.820 -0.002 0.000 2.404 240 A HA 0.206 4.526 4.320 0.001 0.000 0.189 240 A C 1.494 179.079 177.584 0.002 0.000 1.145 240 A CA 2.220 54.255 52.037 -0.003 0.000 0.839 240 A CB -1.683 17.313 19.000 -0.007 0.000 0.848 240 A HN 0.930 nan 8.150 nan 0.000 0.545 241 A N -0.571 122.251 122.820 0.004 0.000 3.004 241 A HA 0.426 4.747 4.320 0.001 0.000 0.254 241 A C 1.467 179.058 177.584 0.012 0.000 1.857 241 A CA 0.876 52.917 52.037 0.007 0.000 1.460 241 A CB -1.990 17.014 19.000 0.006 0.000 0.963 241 A HN 2.337 nan 8.150 nan 0.000 0.624 242 G N 0.302 109.109 108.800 0.011 0.000 2.402 242 G HA2 -0.296 3.664 3.960 0.001 0.000 0.300 242 G HA3 -0.296 3.664 3.960 0.001 0.000 0.300 242 G C -0.021 174.893 174.900 0.022 0.000 0.987 242 G CA 0.800 45.908 45.100 0.013 0.000 0.881 242 G HN 0.809 nan 8.290 nan 0.000 0.512 243 E N 0.026 120.243 120.200 0.030 0.000 2.290 243 E HA 0.292 4.643 4.350 0.001 0.000 0.277 243 E C 0.923 177.556 176.600 0.055 0.000 1.035 243 E CA -0.579 55.854 56.400 0.054 0.000 0.873 243 E CB 0.664 30.399 29.700 0.058 0.000 1.029 243 E HN 0.386 nan 8.360 nan 0.000 0.419 244 R N 2.240 122.780 120.500 0.067 0.000 2.504 244 R HA -0.076 4.264 4.340 0.001 0.000 0.291 244 R C 0.175 176.441 176.300 -0.056 0.000 0.974 244 R CA -0.062 56.016 56.100 -0.035 0.000 1.077 244 R CB 0.176 30.414 30.300 -0.103 0.000 0.926 244 R HN 0.368 nan 8.270 nan 0.000 0.407 245 M N 5.174 124.710 119.600 -0.107 0.000 2.685 245 M HA 0.070 4.551 4.480 0.001 0.000 0.316 245 M C -1.430 174.803 176.300 -0.113 0.000 1.523 245 M CA 0.229 55.504 55.300 -0.043 0.000 1.472 245 M CB -0.437 32.157 32.600 -0.010 0.000 1.525 245 M HN 0.327 nan 8.290 nan 0.000 0.471 246 Y N 2.714 123.048 120.300 0.057 0.000 2.432 246 Y HA 0.237 4.788 4.550 0.001 0.000 0.322 246 Y C 1.308 177.256 175.900 0.080 0.000 1.246 246 Y CA -0.382 57.753 58.100 0.058 0.000 1.268 246 Y CB 0.532 39.015 38.460 0.039 0.000 1.276 246 Y HN 0.670 nan 8.280 nan 0.000 0.499 247 I N 1.109 121.850 120.570 0.285 0.000 2.300 247 I HA -0.354 3.816 4.170 0.001 0.000 0.252 247 I C 1.723 177.930 176.117 0.150 0.000 1.119 247 I CA 2.144 63.569 61.300 0.209 0.000 1.384 247 I CB -0.359 37.742 38.000 0.167 0.000 1.062 247 I HN 0.810 nan 8.210 nan 0.000 0.426 248 Q N -1.790 118.088 119.800 0.129 0.000 2.376 248 Q HA 0.059 4.399 4.340 0.001 0.000 0.206 248 Q C 1.720 177.759 176.000 0.066 0.000 0.921 248 Q CA 1.115 56.944 55.803 0.042 0.000 0.911 248 Q CB -0.696 28.052 28.738 0.016 0.000 1.032 248 Q HN 0.357 nan 8.270 nan 0.000 0.510 249 T N 0.685 115.323 114.554 0.140 0.000 2.985 249 T HA -0.051 4.299 4.350 0.001 0.000 0.266 249 T C 1.622 176.391 174.700 0.115 0.000 1.076 249 T CA 1.179 63.351 62.100 0.120 0.000 1.135 249 T CB -0.042 68.922 68.868 0.161 0.000 0.890 249 T HN 0.191 nan 8.240 nan 0.000 0.480 250 R N 1.654 122.260 120.500 0.177 0.000 2.075 250 R HA 0.182 4.523 4.340 0.001 0.000 0.232 250 R C 2.167 178.682 176.300 0.357 0.000 1.126 250 R CA 1.470 57.731 56.100 0.268 0.000 0.963 250 R CB -0.664 29.858 30.300 0.370 0.000 0.858 250 R HN 0.345 nan 8.270 nan 0.000 0.435 251 M N -0.139 119.597 119.600 0.227 0.000 2.358 251 M HA -0.034 4.447 4.480 0.001 0.000 0.264 251 M C 2.107 178.449 176.300 0.071 0.000 1.064 251 M CA 1.476 56.805 55.300 0.050 0.000 1.093 251 M CB -0.219 32.162 32.600 -0.365 0.000 1.401 251 M HN 0.321 nan 8.290 nan 0.000 0.440 252 A N 0.776 123.619 122.820 0.039 0.000 1.902 252 A HA -0.182 4.138 4.320 0.001 0.000 0.217 252 A C 1.833 179.401 177.584 -0.027 0.000 1.181 252 A CA 1.664 53.700 52.037 -0.003 0.000 0.623 252 A CB -0.661 18.335 19.000 -0.005 0.000 0.818 252 A HN 0.553 nan 8.150 nan 0.000 0.443 253 E N -1.917 118.229 120.200 -0.090 0.000 2.463 253 E HA -0.152 4.199 4.350 0.001 0.000 0.201 253 E C 0.300 176.647 176.600 -0.421 0.000 1.045 253 E CA 0.930 57.159 56.400 -0.286 0.000 0.872 253 E CB -0.169 29.274 29.700 -0.429 0.000 0.797 253 E HN 0.887 nan 8.360 nan 0.000 0.538 254 Y N -0.127 120.250 120.300 0.128 0.000 2.563 254 Y HA 0.118 4.668 4.550 0.001 0.000 0.250 254 Y C 1.620 177.587 175.900 0.111 0.000 1.126 254 Y CA -0.555 57.651 58.100 0.177 0.000 1.231 254 Y CB 0.289 38.931 38.460 0.303 0.000 1.288 254 Y HN -0.080 nan 8.280 nan 0.000 0.537 255 K N 0.345 120.832 120.400 0.145 0.000 2.207 255 K HA -0.284 4.037 4.320 0.001 0.000 0.208 255 K C 0.879 177.566 176.600 0.144 0.000 1.046 255 K CA 2.200 58.539 56.287 0.087 0.000 0.929 255 K CB -0.147 32.355 32.500 0.003 0.000 0.720 255 K HN 0.230 nan 8.250 nan 0.000 0.463 256 E N 1.357 121.650 120.200 0.154 0.000 2.028 256 E HA -0.187 4.163 4.350 0.001 0.000 0.190 256 E C 2.108 178.852 176.600 0.240 0.000 0.984 256 E CA 1.360 57.865 56.400 0.177 0.000 0.800 256 E CB -0.328 29.451 29.700 0.131 0.000 0.758 256 E HN 0.622 nan 8.360 nan 0.000 0.448 257 E N 0.592 120.950 120.200 0.263 0.000 2.077 257 E HA -0.181 4.169 4.350 0.001 0.000 0.193 257 E C 2.075 178.845 176.600 0.282 0.000 0.989 257 E CA 0.597 57.168 56.400 0.286 0.000 0.800 257 E CB 0.061 29.988 29.700 0.379 0.000 0.746 257 E HN -0.000 nan 8.360 nan 0.000 0.452 258 L N 0.751 122.134 121.223 0.267 0.000 1.989 258 L HA -0.206 4.135 4.340 0.001 0.000 0.211 258 L C 2.239 179.229 176.870 0.201 0.000 1.071 258 L CA 1.831 56.772 54.840 0.169 0.000 0.749 258 L CB -1.272 40.812 42.059 0.043 0.000 0.890 258 L HN 0.453 nan 8.230 nan 0.000 0.431 259 W N 0.752 122.085 121.300 0.054 0.000 2.350 259 W HA -0.186 4.474 4.660 0.001 0.000 0.289 259 W C 1.460 178.035 176.519 0.095 0.000 1.215 259 W CA 1.054 58.435 57.345 0.060 0.000 1.236 259 W CB 0.171 29.647 29.460 0.027 0.000 1.130 259 W HN 0.204 nan 8.180 nan 0.000 0.541 260 E N 0.757 121.029 120.200 0.120 0.000 2.485 260 E HA -0.021 4.329 4.350 0.001 0.000 0.194 260 E C 1.611 178.214 176.600 0.005 0.000 1.098 260 E CA 0.648 57.068 56.400 0.033 0.000 0.878 260 E CB -0.299 29.471 29.700 0.116 0.000 0.939 260 E HN 0.489 nan 8.360 nan 0.000 0.503 261 L N -1.126 120.095 121.223 -0.004 0.000 2.694 261 L HA 0.107 4.448 4.340 0.001 0.000 0.228 261 L C 1.282 178.134 176.870 -0.031 0.000 1.048 261 L CA -0.228 54.629 54.840 0.029 0.000 0.887 261 L CB 0.180 42.311 42.059 0.119 0.000 1.265 261 L HN 0.022 nan 8.230 nan 0.000 0.492 262 L N 2.777 123.942 121.223 -0.097 0.000 3.097 262 L HA -0.065 4.275 4.340 0.001 0.000 0.268 262 L C 0.905 177.680 176.870 -0.158 0.000 1.180 262 L CA 1.418 56.190 54.840 -0.113 0.000 0.996 262 L CB -1.306 40.685 42.059 -0.115 0.000 1.306 262 L HN 0.528 nan 8.230 nan 0.000 0.413 263 K N -1.576 118.748 120.400 -0.127 0.000 2.702 263 K HA 0.184 4.505 4.320 0.001 0.000 0.182 263 K C 0.129 176.702 176.600 -0.044 0.000 1.167 263 K CA -0.412 55.835 56.287 -0.067 0.000 1.128 263 K CB 0.682 33.106 32.500 -0.127 0.000 0.838 263 K HN -0.070 nan 8.250 nan 0.000 0.491 264 K N 1.091 121.464 120.400 -0.044 0.000 2.324 264 K HA 0.176 4.497 4.320 0.001 0.000 0.253 264 K C -0.361 176.209 176.600 -0.049 0.000 0.932 264 K CA -0.514 55.758 56.287 -0.025 0.000 0.799 264 K CB 1.557 34.059 32.500 0.003 0.000 1.154 264 K HN -0.068 nan 8.250 nan 0.000 0.425 265 D N 1.352 121.728 120.400 -0.040 0.000 2.357 265 D HA -0.179 4.461 4.640 0.001 0.000 0.216 265 D C 0.754 177.002 176.300 -0.087 0.000 0.973 265 D CA 1.157 55.118 54.000 -0.064 0.000 0.912 265 D CB 0.151 40.943 40.800 -0.014 0.000 0.900 265 D HN 0.564 nan 8.370 nan 0.000 0.501 266 N N -0.673 118.021 118.700 -0.010 0.000 2.234 266 N HA -0.032 4.709 4.740 0.001 0.000 0.227 266 N C -0.611 175.005 175.510 0.177 0.000 1.151 266 N CA -0.098 53.031 53.050 0.132 0.000 0.865 266 N CB 0.358 38.960 38.487 0.192 0.000 1.066 266 N HN -0.226 nan 8.380 nan 0.000 0.515 267 T N 1.623 116.170 114.554 -0.012 0.000 2.743 267 T HA 0.293 4.644 4.350 0.001 0.000 0.292 267 T C -1.214 173.489 174.700 0.007 0.000 0.972 267 T CA -0.129 62.031 62.100 0.100 0.000 0.967 267 T CB 0.153 69.061 68.868 0.067 0.000 0.926 267 T HN 0.063 nan 8.240 nan 0.000 0.459 268 Y N 2.136 122.552 120.300 0.194 0.000 2.345 268 Y HA 0.469 5.020 4.550 0.001 0.000 0.331 268 Y C 0.158 176.198 175.900 0.233 0.000 0.959 268 Y CA -1.083 57.142 58.100 0.208 0.000 1.204 268 Y CB 0.798 39.464 38.460 0.343 0.000 1.135 268 Y HN 0.320 nan 8.280 nan 0.000 0.477 269 V N 4.387 124.398 119.914 0.161 0.000 2.607 269 V HA 0.285 4.406 4.120 0.001 0.000 0.289 269 V C -0.833 175.138 176.094 -0.204 0.000 1.053 269 V CA -0.743 61.550 62.300 -0.011 0.000 0.996 269 V CB 0.772 32.470 31.823 -0.209 0.000 0.995 269 V HN 0.540 nan 8.190 nan 0.000 0.476 270 Y N 3.592 123.760 120.300 -0.220 0.000 2.421 270 Y HA 0.640 5.190 4.550 0.001 0.000 0.339 270 Y C -0.042 175.773 175.900 -0.142 0.000 0.996 270 Y CA -0.578 57.460 58.100 -0.102 0.000 1.046 270 Y CB 2.021 40.568 38.460 0.145 0.000 1.226 270 Y HN 0.547 nan 8.280 nan 0.000 0.445 271 M N 4.051 123.679 119.600 0.047 0.000 2.465 271 M HA 0.787 5.268 4.480 0.001 0.000 0.316 271 M C -1.769 174.650 176.300 0.199 0.000 1.121 271 M CA -0.402 54.934 55.300 0.061 0.000 0.934 271 M CB 1.749 34.246 32.600 -0.172 0.000 1.692 271 M HN 0.880 nan 8.290 nan 0.000 0.444 272 C N 3.665 123.090 119.300 0.209 0.000 3.199 272 C HA 0.895 5.355 4.460 0.001 0.000 0.392 272 C C -0.249 174.753 174.990 0.021 0.000 1.050 272 C CA 0.930 59.992 59.018 0.074 0.000 1.222 272 C CB 0.908 28.576 27.740 -0.120 0.000 1.595 272 C HN 1.283 nan 8.230 nan 0.000 0.560 273 G N 3.586 112.289 108.800 -0.162 0.000 2.278 273 G HA2 0.155 4.116 3.960 0.001 0.000 0.265 273 G HA3 0.155 4.116 3.960 0.001 0.000 0.265 273 G C -1.230 173.185 174.900 -0.809 0.000 1.329 273 G CA -0.594 44.252 45.100 -0.424 0.000 1.017 273 G HN 1.215 nan 8.290 nan 0.000 0.472 274 L N 1.627 122.554 121.223 -0.493 0.000 2.745 274 L HA 0.150 4.490 4.340 0.001 0.000 0.273 274 L C 1.483 178.210 176.870 -0.238 0.000 1.156 274 L CA 0.172 54.798 54.840 -0.356 0.000 0.982 274 L CB -0.190 41.788 42.059 -0.136 0.000 1.295 274 L HN 0.677 nan 8.230 nan 0.000 0.483 275 K N 2.742 123.003 120.400 -0.232 0.000 2.484 275 K HA 0.296 4.616 4.320 0.001 0.000 0.280 275 K C 0.880 177.442 176.600 -0.063 0.000 1.013 275 K CA 0.384 56.605 56.287 -0.110 0.000 1.029 275 K CB 0.604 33.066 32.500 -0.063 0.000 0.902 275 K HN 0.781 nan 8.250 nan 0.000 0.481 276 G N 3.311 112.090 108.800 -0.035 0.000 2.797 276 G HA2 -0.265 3.696 3.960 0.001 0.000 0.195 276 G HA3 -0.265 3.696 3.960 0.001 0.000 0.195 276 G C 0.627 175.513 174.900 -0.023 0.000 1.026 276 G CA 0.108 45.192 45.100 -0.026 0.000 0.759 276 G HN 0.672 nan 8.290 nan 0.000 0.475 277 M N 1.151 120.739 119.600 -0.020 0.000 2.686 277 M HA 0.449 4.930 4.480 0.001 0.000 0.246 277 M C 1.372 177.686 176.300 0.022 0.000 1.096 277 M CA 2.209 57.508 55.300 -0.002 0.000 1.076 277 M CB -0.143 32.465 32.600 0.012 0.000 1.504 277 M HN 0.318 nan 8.290 nan 0.000 0.524 278 E N 1.162 121.383 120.200 0.036 0.000 2.230 278 E HA -0.108 4.243 4.350 0.001 0.000 0.192 278 E C 1.972 178.640 176.600 0.113 0.000 0.987 278 E CA 0.423 56.880 56.400 0.094 0.000 0.841 278 E CB 0.115 29.872 29.700 0.096 0.000 0.783 278 E HN 0.659 nan 8.360 nan 0.000 0.481 279 K N 0.355 120.795 120.400 0.067 0.000 1.973 279 K HA -0.109 4.212 4.320 0.001 0.000 0.210 279 K C 2.134 178.774 176.600 0.068 0.000 1.045 279 K CA 1.500 57.832 56.287 0.075 0.000 0.937 279 K CB -0.609 31.912 32.500 0.036 0.000 0.721 279 K HN 0.195 nan 8.250 nan 0.000 0.438 280 G N 2.173 110.981 108.800 0.013 0.000 2.574 280 G HA2 -0.295 3.665 3.960 0.001 0.000 0.220 280 G HA3 -0.295 3.665 3.960 0.001 0.000 0.220 280 G C 1.641 176.549 174.900 0.013 0.000 1.173 280 G CA 1.446 46.539 45.100 -0.011 0.000 0.772 280 G HN 0.364 nan 8.290 nan 0.000 0.585 281 I N 0.869 121.464 120.570 0.042 0.000 2.151 281 I HA -0.203 3.968 4.170 0.001 0.000 0.243 281 I C 2.388 178.539 176.117 0.057 0.000 1.080 281 I CA 1.749 63.082 61.300 0.055 0.000 1.339 281 I CB -0.370 37.708 38.000 0.129 0.000 1.039 281 I HN 0.122 nan 8.210 nan 0.000 0.409 282 D N 0.564 121.066 120.400 0.170 0.000 2.178 282 D HA -0.165 4.475 4.640 0.001 0.000 0.202 282 D C 1.726 178.081 176.300 0.092 0.000 0.974 282 D CA 1.007 55.150 54.000 0.239 0.000 0.841 282 D CB -0.124 40.964 40.800 0.478 0.000 0.953 282 D HN 0.255 nan 8.370 nan 0.000 0.478 283 D N -0.003 120.438 120.400 0.069 0.000 2.117 283 D HA -0.093 4.547 4.640 0.001 0.000 0.197 283 D C 2.015 178.277 176.300 -0.065 0.000 0.987 283 D CA 0.666 54.675 54.000 0.015 0.000 0.829 283 D CB -0.204 40.601 40.800 0.008 0.000 0.961 283 D HN 0.420 nan 8.370 nan 0.000 0.460 284 I N -2.715 117.798 120.570 -0.095 0.000 3.428 284 I HA 0.087 4.258 4.170 0.001 0.000 0.286 284 I C 1.718 177.695 176.117 -0.232 0.000 1.287 284 I CA 0.558 61.778 61.300 -0.133 0.000 1.396 284 I CB 0.028 37.966 38.000 -0.103 0.000 1.062 284 I HN -0.131 nan 8.210 nan 0.000 0.471 285 M N 0.657 120.049 119.600 -0.346 0.000 2.545 285 M HA 0.148 4.628 4.480 0.001 0.000 0.264 285 M C 1.840 177.818 176.300 -0.536 0.000 1.155 285 M CA 1.175 56.074 55.300 -0.668 0.000 1.162 285 M CB 0.141 31.903 32.600 -1.396 0.000 1.330 285 M HN 0.079 nan 8.290 nan 0.000 0.479 286 V N -1.064 118.699 119.914 -0.252 0.000 2.270 286 V HA -0.231 3.889 4.120 0.001 0.000 0.245 286 V C 2.358 178.378 176.094 -0.123 0.000 1.043 286 V CA 2.086 64.380 62.300 -0.011 0.000 1.014 286 V CB -1.113 30.744 31.823 0.056 0.000 0.645 286 V HN 0.578 nan 8.190 nan 0.000 0.447 287 S N -0.301 115.309 115.700 -0.151 0.000 2.374 287 S HA -0.216 4.255 4.470 0.001 0.000 0.227 287 S C 1.922 176.373 174.600 -0.248 0.000 1.037 287 S CA 2.070 60.172 58.200 -0.164 0.000 1.024 287 S CB -0.367 62.752 63.200 -0.136 0.000 0.861 287 S HN 0.403 nan 8.310 nan 0.000 0.456 288 L N 1.220 122.235 121.223 -0.346 0.000 2.056 288 L HA 0.206 4.547 4.340 0.001 0.000 0.207 288 L C 2.371 178.745 176.870 -0.827 0.000 1.078 288 L CA 2.019 56.535 54.840 -0.540 0.000 0.749 288 L CB -1.103 40.619 42.059 -0.561 0.000 0.901 288 L HN 0.310 nan 8.230 nan 0.000 0.433 289 A N -1.184 121.188 122.820 -0.746 0.000 1.878 289 A HA -0.144 4.177 4.320 0.001 0.000 0.213 289 A C 2.160 179.583 177.584 -0.267 0.000 1.192 289 A CA 0.963 52.617 52.037 -0.638 0.000 0.619 289 A CB -0.668 18.275 19.000 -0.094 0.000 0.837 289 A HN 0.500 nan 8.150 nan 0.000 0.446 290 E N -0.425 119.676 120.200 -0.166 0.000 2.526 290 E HA -0.139 4.212 4.350 0.001 0.000 0.206 290 E C 1.402 177.925 176.600 -0.127 0.000 1.139 290 E CA 0.847 57.185 56.400 -0.104 0.000 0.913 290 E CB -0.103 29.546 29.700 -0.085 0.000 0.868 290 E HN 0.595 nan 8.360 nan 0.000 0.564 291 K N -0.721 119.567 120.400 -0.186 0.000 2.450 291 K HA 0.029 4.349 4.320 0.001 0.000 0.206 291 K C 0.621 177.139 176.600 -0.138 0.000 1.148 291 K CA 0.146 56.337 56.287 -0.160 0.000 1.014 291 K CB 0.668 33.052 32.500 -0.193 0.000 0.966 291 K HN 0.022 nan 8.250 nan 0.000 0.566 292 D N -0.643 119.664 120.400 -0.154 0.000 3.206 292 D HA 0.100 4.741 4.640 0.001 0.000 0.267 292 D C 0.934 177.230 176.300 -0.008 0.000 1.506 292 D CA 0.480 54.445 54.000 -0.058 0.000 1.173 292 D CB 0.278 41.074 40.800 -0.007 0.000 1.141 292 D HN 0.206 nan 8.370 nan 0.000 0.350 293 G N 1.354 110.163 108.800 0.015 0.000 2.849 293 G HA2 0.439 4.399 3.960 0.001 0.000 0.174 293 G HA3 0.439 4.399 3.960 0.001 0.000 0.174 293 G C 0.794 175.685 174.900 -0.014 0.000 1.370 293 G CA -0.256 44.845 45.100 0.001 0.000 1.040 293 G HN 0.143 nan 8.290 nan 0.000 0.582 294 I N -0.627 119.933 120.570 -0.016 0.000 3.184 294 I HA 0.183 4.354 4.170 0.001 0.000 0.216 294 I C -0.252 175.892 176.117 0.046 0.000 1.293 294 I CA -0.413 60.894 61.300 0.011 0.000 0.817 294 I CB -0.306 37.710 38.000 0.026 0.000 1.690 294 I HN 0.492 nan 8.210 nan 0.000 0.944 295 D N 0.946 121.380 120.400 0.056 0.000 2.312 295 D HA -0.055 4.586 4.640 0.001 0.000 0.252 295 D C 1.322 177.753 176.300 0.219 0.000 1.150 295 D CA -0.586 53.460 54.000 0.076 0.000 0.870 295 D CB 0.826 41.619 40.800 -0.012 0.000 1.153 295 D HN 0.893 nan 8.370 nan 0.000 0.457 296 W N 3.649 125.001 121.300 0.087 0.000 2.256 296 W HA -0.408 4.252 4.660 0.001 0.000 0.341 296 W C 0.935 177.625 176.519 0.285 0.000 1.372 296 W CA 1.270 58.741 57.345 0.210 0.000 1.342 296 W CB -0.529 29.039 29.460 0.179 0.000 1.107 296 W HN 0.468 nan 8.180 nan 0.000 0.474 297 F N 0.930 120.720 119.950 -0.268 0.000 2.032 297 F HA -0.373 4.154 4.527 0.001 0.000 0.297 297 F C 2.501 178.061 175.800 -0.401 0.000 1.125 297 F CA 1.819 59.551 58.000 -0.447 0.000 1.202 297 F CB -1.035 37.848 39.000 -0.195 0.000 0.958 297 F HN -0.123 nan 8.300 nan 0.000 0.491 298 D N -1.205 119.211 120.400 0.026 0.000 2.309 298 D HA -0.196 4.445 4.640 0.001 0.000 0.212 298 D C 1.696 177.978 176.300 -0.031 0.000 0.968 298 D CA 0.942 54.930 54.000 -0.019 0.000 0.882 298 D CB -0.183 40.638 40.800 0.034 0.000 0.918 298 D HN 0.306 nan 8.370 nan 0.000 0.503 299 Y N 1.649 121.815 120.300 -0.224 0.000 2.365 299 Y HA -0.028 4.522 4.550 0.001 0.000 0.293 299 Y C 2.163 177.780 175.900 -0.471 0.000 1.119 299 Y CA 0.911 58.885 58.100 -0.210 0.000 1.203 299 Y CB -0.048 38.445 38.460 0.054 0.000 1.026 299 Y HN -0.218 nan 8.280 nan 0.000 0.549 300 K N 0.711 120.521 120.400 -0.984 0.000 2.209 300 K HA -0.219 4.101 4.320 0.001 0.000 0.204 300 K C 2.185 178.396 176.600 -0.648 0.000 1.048 300 K CA 1.434 57.000 56.287 -1.202 0.000 0.940 300 K CB -0.128 31.424 32.500 -1.580 0.000 0.729 300 K HN 0.255 nan 8.250 nan 0.000 0.451 301 K N 0.035 120.163 120.400 -0.454 0.000 2.155 301 K HA -0.121 4.199 4.320 0.001 0.000 0.203 301 K C 1.747 178.224 176.600 -0.206 0.000 1.052 301 K CA 1.079 57.204 56.287 -0.269 0.000 0.948 301 K CB 0.222 32.612 32.500 -0.182 0.000 0.728 301 K HN 0.133 nan 8.250 nan 0.000 0.448 302 Q N 0.441 120.106 119.800 -0.224 0.000 2.269 302 Q HA -0.010 4.330 4.340 0.001 0.000 0.201 302 Q C 2.117 177.982 176.000 -0.225 0.000 0.946 302 Q CA 0.742 56.446 55.803 -0.165 0.000 0.877 302 Q CB -0.031 28.662 28.738 -0.074 0.000 0.963 302 Q HN 0.353 nan 8.270 nan 0.000 0.472 303 L N 0.479 121.495 121.223 -0.345 0.000 2.023 303 L HA -0.096 4.245 4.340 0.001 0.000 0.205 303 L C 2.135 178.926 176.870 -0.133 0.000 1.073 303 L CA 1.064 55.746 54.840 -0.263 0.000 0.745 303 L CB -0.399 41.497 42.059 -0.272 0.000 0.900 303 L HN 0.119 nan 8.230 nan 0.000 0.435 304 K N -0.344 119.983 120.400 -0.123 0.000 2.442 304 K HA -0.149 4.172 4.320 0.001 0.000 0.199 304 K C 2.194 178.764 176.600 -0.051 0.000 1.044 304 K CA 0.569 56.825 56.287 -0.050 0.000 0.941 304 K CB -0.062 32.398 32.500 -0.066 0.000 0.759 304 K HN 0.168 nan 8.250 nan 0.000 0.472 305 R N -0.083 120.370 120.500 -0.078 0.000 2.066 305 R HA -0.057 4.284 4.340 0.001 0.000 0.232 305 R C 1.831 178.112 176.300 -0.032 0.000 1.131 305 R CA 1.438 57.506 56.100 -0.053 0.000 0.955 305 R CB -0.449 29.814 30.300 -0.061 0.000 0.851 305 R HN 0.242 nan 8.270 nan 0.000 0.432 306 G N 0.900 109.671 108.800 -0.049 0.000 3.702 306 G HA2 0.042 4.002 3.960 0.001 0.000 0.288 306 G HA3 0.042 4.002 3.960 0.001 0.000 0.288 306 G C -0.738 174.160 174.900 -0.004 0.000 1.193 306 G CA -0.295 44.785 45.100 -0.033 0.000 0.952 306 G HN 0.196 nan 8.290 nan 0.000 0.544 307 D N -0.027 120.388 120.400 0.024 0.000 2.697 307 D HA -0.169 4.472 4.640 0.001 0.000 0.238 307 D C 0.944 177.296 176.300 0.087 0.000 1.152 307 D CA 0.874 54.922 54.000 0.080 0.000 0.666 307 D CB -0.909 39.992 40.800 0.169 0.000 1.037 307 D HN 0.536 nan 8.370 nan 0.000 0.423 308 Q N -1.249 118.543 119.800 -0.014 0.000 2.217 308 Q HA 0.098 4.438 4.340 0.001 0.000 0.217 308 Q C 0.392 176.435 176.000 0.073 0.000 0.844 308 Q CA -0.011 55.764 55.803 -0.047 0.000 0.957 308 Q CB 1.362 29.997 28.738 -0.171 0.000 1.127 308 Q HN 0.469 nan 8.270 nan 0.000 0.503 309 W N 2.050 123.261 121.300 -0.150 0.000 2.451 309 W HA 0.351 5.012 4.660 0.001 0.000 0.285 309 W C -1.959 174.476 176.519 -0.140 0.000 1.024 309 W CA -0.582 56.688 57.345 -0.125 0.000 1.421 309 W CB 0.522 29.929 29.460 -0.089 0.000 1.319 309 W HN -0.031 nan 8.180 nan 0.000 0.366 310 N N 2.977 121.512 118.700 -0.275 0.000 2.444 310 N HA 0.446 5.187 4.740 0.001 0.000 0.262 310 N C -0.542 174.882 175.510 -0.143 0.000 0.974 310 N CA -0.289 52.657 53.050 -0.173 0.000 0.933 310 N CB 2.431 40.763 38.487 -0.258 0.000 1.137 310 N HN -0.067 nan 8.380 nan 0.000 0.498 311 V N 1.058 120.963 119.914 -0.015 0.000 2.732 311 V HA 0.522 4.643 4.120 0.001 0.000 0.310 311 V C 0.145 176.270 176.094 0.052 0.000 1.053 311 V CA -0.625 61.683 62.300 0.014 0.000 0.957 311 V CB 1.786 33.660 31.823 0.085 0.000 1.018 311 V HN 0.773 nan 8.190 nan 0.000 0.452 312 E N 1.994 122.233 120.200 0.065 0.000 2.850 312 E HA 0.346 4.697 4.350 0.001 0.000 0.368 312 E C -1.285 175.398 176.600 0.140 0.000 1.116 312 E CA -0.202 56.257 56.400 0.097 0.000 0.787 312 E CB 1.389 31.140 29.700 0.085 0.000 1.561 312 E HN 0.636 nan 8.360 nan 0.000 0.381 313 V N 0.191 120.160 119.914 0.092 0.000 2.834 313 V HA 0.840 4.960 4.120 0.001 0.000 0.313 313 V C -0.472 175.671 176.094 0.081 0.000 1.060 313 V CA -0.366 61.919 62.300 -0.026 0.000 0.989 313 V CB 0.665 32.456 31.823 -0.053 0.000 1.041 313 V HN 0.450 nan 8.190 nan 0.000 0.459 314 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 314 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 314 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 314 Y CB 0.000 38.436 38.460 -0.040 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758