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 2yy7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNPKILIIGA CGQIGTELTQ KLRKLYGTEN VIASDIRKLN TDVVNSGPFE DATA SEQUENCE VVNALDFNQI EHLVEVHKIT DIYLMAALLS ATAEKNPAFA WDLNMNSLFH DATA SEQUENCE VLNLAKAKKI KKIFWPSSIA VFGPTTPKEN TPQYTIMEPS TVYGISKQAG DATA SEQUENCE ERWCEYYHNI YGVDVRSIRY PGLISWSTPP GGGTTDYAVD IFYKAIADKK DATA SEQUENCE YECFLSSETK MPMMYMDDAI DATINIMKAP VEKIKIHSSY NLAAMSFTPT DATA SEQUENCE EIANEIKKHI PEFTITYEPD FRQKIADSWP ASIDDSQARE DWDWKHTFDL DATA SEQUENCE ESMTKDMIEH LS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 2.174 120.887 118.700 0.022 0.000 2.503 2 N HA 0.548 5.289 4.740 0.001 0.000 0.267 2 N C -2.445 173.019 175.510 -0.078 0.000 1.214 2 N CA -1.148 51.907 53.050 0.009 0.000 0.959 2 N CB 0.932 39.471 38.487 0.087 0.000 1.142 2 N HN 0.476 nan 8.380 nan 0.000 0.455 3 P HA 0.096 nan 4.420 nan 0.000 0.275 3 P C -1.175 176.035 177.300 -0.149 0.000 1.228 3 P CA -0.108 62.868 63.100 -0.205 0.000 0.786 3 P CB 0.868 32.372 31.700 -0.326 0.000 0.927 4 K N 2.953 123.305 120.400 -0.080 0.000 2.316 4 K HA 0.429 4.750 4.320 0.001 0.000 0.267 4 K C -0.577 176.000 176.600 -0.037 0.000 1.025 4 K CA -0.464 55.795 56.287 -0.046 0.000 0.896 4 K CB -0.501 31.989 32.500 -0.018 0.000 1.124 4 K HN 0.361 nan 8.250 nan 0.000 0.451 5 I N 4.585 125.133 120.570 -0.037 0.000 2.437 5 I HA 0.363 4.534 4.170 0.001 0.000 0.298 5 I C -0.749 175.360 176.117 -0.014 0.000 0.984 5 I CA -1.385 59.920 61.300 0.009 0.000 1.214 5 I CB 1.420 39.428 38.000 0.012 0.000 1.365 5 I HN 0.392 nan 8.210 nan 0.000 0.469 6 L N 7.803 129.046 121.223 0.033 0.000 2.349 6 L HA 0.575 4.916 4.340 0.001 0.000 0.278 6 L C -0.951 175.955 176.870 0.060 0.000 0.996 6 L CA -0.076 54.757 54.840 -0.012 0.000 0.825 6 L CB 1.177 43.218 42.059 -0.030 0.000 1.243 6 L HN 0.407 nan 8.230 nan 0.000 0.412 7 I N 6.511 127.086 120.570 0.009 0.000 2.330 7 I HA 0.362 4.533 4.170 0.001 0.000 0.289 7 I C -0.399 175.734 176.117 0.027 0.000 1.001 7 I CA -0.339 60.991 61.300 0.051 0.000 1.193 7 I CB 1.214 39.202 38.000 -0.020 0.000 1.345 7 I HN 0.504 nan 8.210 nan 0.000 0.461 8 I N 6.088 126.700 120.570 0.069 0.000 2.304 8 I HA 0.362 4.532 4.170 0.001 0.000 0.291 8 I C 0.952 177.112 176.117 0.071 0.000 1.018 8 I CA -0.079 61.247 61.300 0.043 0.000 1.260 8 I CB 1.099 39.129 38.000 0.050 0.000 1.390 8 I HN 0.915 nan 8.210 nan 0.000 0.475 9 G N 4.422 113.257 108.800 0.058 0.000 2.207 9 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 9 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 9 G C 0.784 175.727 174.900 0.071 0.000 1.053 9 G CA 0.014 45.160 45.100 0.077 0.000 0.764 9 G HN 0.834 nan 8.290 nan 0.000 0.495 10 A N -1.167 121.696 122.820 0.072 0.000 2.121 10 A HA 0.176 4.497 4.320 0.001 0.000 0.218 10 A C 2.278 179.899 177.584 0.063 0.000 1.154 10 A CA 2.100 54.175 52.037 0.063 0.000 0.679 10 A CB -0.373 18.672 19.000 0.076 0.000 0.795 10 A HN 1.119 nan 8.150 nan 0.000 0.458 11 C N -0.610 118.743 119.300 0.089 0.000 2.697 11 C HA 0.360 4.820 4.460 0.001 0.000 0.267 11 C C 1.807 176.797 174.990 0.000 0.000 1.278 11 C CA -0.673 58.371 59.018 0.044 0.000 1.708 11 C CB -1.531 26.250 27.740 0.067 0.000 1.860 11 C HN 0.637 nan 8.230 nan 0.000 0.589 12 G N -0.480 108.321 108.800 0.003 0.000 2.588 12 G HA2 0.164 4.125 3.960 0.001 0.000 0.278 12 G HA3 0.164 4.125 3.960 0.001 0.000 0.278 12 G C 0.772 175.631 174.900 -0.067 0.000 1.307 12 G CA -0.119 44.970 45.100 -0.019 0.000 1.016 12 G HN 0.398 nan 8.290 nan 0.000 0.503 13 Q N -1.168 118.584 119.800 -0.080 0.000 2.061 13 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 13 Q C 2.413 178.306 176.000 -0.179 0.000 0.984 13 Q CA 1.530 57.254 55.803 -0.133 0.000 0.846 13 Q CB -0.147 28.522 28.738 -0.115 0.000 0.902 13 Q HN 0.652 nan 8.270 nan 0.000 0.421 14 I N -0.712 119.768 120.570 -0.151 0.000 2.339 14 I HA -0.053 4.118 4.170 0.001 0.000 0.245 14 I C 2.395 178.425 176.117 -0.145 0.000 1.096 14 I CA 0.727 61.916 61.300 -0.186 0.000 1.408 14 I CB -0.638 37.254 38.000 -0.179 0.000 1.092 14 I HN 0.267 nan 8.210 nan 0.000 0.423 15 G N 0.817 109.569 108.800 -0.080 0.000 2.503 15 G HA2 -0.274 3.687 3.960 0.001 0.000 0.221 15 G HA3 -0.274 3.687 3.960 0.001 0.000 0.221 15 G C 1.645 176.489 174.900 -0.093 0.000 1.131 15 G CA 1.746 46.811 45.100 -0.059 0.000 0.756 15 G HN 0.289 nan 8.290 nan 0.000 0.572 16 T N 0.773 115.256 114.554 -0.118 0.000 2.652 16 T HA -0.076 4.275 4.350 0.001 0.000 0.267 16 T C 2.258 176.852 174.700 -0.177 0.000 1.039 16 T CA 1.466 63.482 62.100 -0.141 0.000 1.153 16 T CB -0.117 68.643 68.868 -0.180 0.000 0.863 16 T HN 0.270 nan 8.240 nan 0.000 0.428 17 E N 0.670 120.731 120.200 -0.232 0.000 2.112 17 E HA 0.024 4.375 4.350 0.001 0.000 0.190 17 E C 2.232 178.719 176.600 -0.189 0.000 0.979 17 E CA 0.411 56.664 56.400 -0.245 0.000 0.814 17 E CB -0.454 29.050 29.700 -0.328 0.000 0.762 17 E HN 0.295 nan 8.360 nan 0.000 0.460 18 L N 1.331 122.442 121.223 -0.186 0.000 2.046 18 L HA -0.130 4.210 4.340 0.001 0.000 0.208 18 L C 2.154 178.907 176.870 -0.194 0.000 1.077 18 L CA 1.857 56.578 54.840 -0.197 0.000 0.747 18 L CB -0.857 41.080 42.059 -0.205 0.000 0.896 18 L HN 0.010 nan 8.230 nan 0.000 0.432 19 T N -0.869 113.591 114.554 -0.156 0.000 2.746 19 T HA -0.255 4.096 4.350 0.001 0.000 0.267 19 T C 1.742 176.385 174.700 -0.095 0.000 1.039 19 T CA 1.680 63.706 62.100 -0.123 0.000 1.142 19 T CB -0.224 68.601 68.868 -0.073 0.000 0.866 19 T HN 0.496 nan 8.240 nan 0.000 0.444 20 Q N 0.677 120.421 119.800 -0.093 0.000 2.030 20 Q HA -0.217 4.123 4.340 0.001 0.000 0.204 20 Q C 2.339 178.299 176.000 -0.067 0.000 0.986 20 Q CA 1.714 57.475 55.803 -0.070 0.000 0.843 20 Q CB -0.084 28.610 28.738 -0.074 0.000 0.904 20 Q HN 0.205 nan 8.270 nan 0.000 0.420 21 K N 0.482 120.830 120.400 -0.087 0.000 2.026 21 K HA -0.103 4.218 4.320 0.001 0.000 0.208 21 K C 1.987 178.535 176.600 -0.086 0.000 1.048 21 K CA 1.336 57.575 56.287 -0.081 0.000 0.929 21 K CB -0.461 31.986 32.500 -0.088 0.000 0.713 21 K HN 0.299 nan 8.250 nan 0.000 0.439 22 L N 0.117 121.288 121.223 -0.087 0.000 2.083 22 L HA -0.148 4.192 4.340 0.001 0.000 0.209 22 L C 2.503 179.388 176.870 0.025 0.000 1.083 22 L CA 1.373 56.205 54.840 -0.014 0.000 0.752 22 L CB -0.296 41.722 42.059 -0.068 0.000 0.899 22 L HN 0.177 nan 8.230 nan 0.000 0.433 23 R N -0.103 120.388 120.500 -0.014 0.000 2.115 23 R HA -0.127 4.213 4.340 0.001 0.000 0.230 23 R C 2.266 178.555 176.300 -0.018 0.000 1.111 23 R CA 0.997 57.098 56.100 0.001 0.000 0.976 23 R CB -0.083 30.211 30.300 -0.011 0.000 0.870 23 R HN 0.355 nan 8.270 nan 0.000 0.445 24 K N 0.399 120.771 120.400 -0.047 0.000 2.103 24 K HA -0.058 4.262 4.320 0.001 0.000 0.204 24 K C 2.019 178.556 176.600 -0.106 0.000 1.052 24 K CA 1.023 57.275 56.287 -0.059 0.000 0.945 24 K CB 0.029 32.497 32.500 -0.054 0.000 0.722 24 K HN 0.156 nan 8.250 nan 0.000 0.443 25 L N -0.910 120.196 121.223 -0.195 0.000 2.162 25 L HA -0.084 4.257 4.340 0.001 0.000 0.205 25 L C 1.438 178.018 176.870 -0.483 0.000 1.086 25 L CA 1.178 55.776 54.840 -0.404 0.000 0.778 25 L CB -0.083 41.581 42.059 -0.658 0.000 0.928 25 L HN 0.186 nan 8.230 nan 0.000 0.446 26 Y N -0.512 119.778 120.300 -0.016 0.000 2.481 26 Y HA 0.449 5.000 4.550 0.001 0.000 0.247 26 Y C 0.978 176.872 175.900 -0.009 0.000 1.151 26 Y CA -0.031 58.063 58.100 -0.010 0.000 1.238 26 Y CB 0.988 39.441 38.460 -0.011 0.000 1.179 26 Y HN 0.120 nan 8.280 nan 0.000 0.524 27 G N -0.048 108.806 108.800 0.090 0.000 2.906 27 G HA2 -0.192 3.769 3.960 0.001 0.000 0.686 27 G HA3 -0.192 3.769 3.960 0.001 0.000 0.686 27 G C 0.288 175.216 174.900 0.046 0.000 1.170 27 G CA -0.295 44.840 45.100 0.058 0.000 0.775 27 G HN 0.057 nan 8.290 nan 0.000 0.630 28 T N 1.286 115.855 114.554 0.025 0.000 2.665 28 T HA -0.116 4.235 4.350 0.001 0.000 0.268 28 T C 2.051 176.759 174.700 0.014 0.000 1.035 28 T CA 2.404 64.513 62.100 0.016 0.000 1.151 28 T CB -0.142 68.734 68.868 0.013 0.000 0.862 28 T HN 0.619 nan 8.240 nan 0.000 0.438 29 E N 0.787 120.999 120.200 0.019 0.000 2.482 29 E HA 0.102 4.453 4.350 0.001 0.000 0.196 29 E C 1.634 178.239 176.600 0.008 0.000 1.047 29 E CA 0.258 56.667 56.400 0.014 0.000 0.869 29 E CB -0.293 29.422 29.700 0.026 0.000 0.836 29 E HN 0.544 nan 8.360 nan 0.000 0.520 30 N N -0.392 118.319 118.700 0.018 0.000 2.412 30 N HA 0.028 4.769 4.740 0.001 0.000 0.184 30 N C -0.679 174.822 175.510 -0.015 0.000 1.101 30 N CA -0.026 53.032 53.050 0.012 0.000 0.881 30 N CB 0.790 39.303 38.487 0.043 0.000 0.969 30 N HN -0.091 nan 8.380 nan 0.000 0.459 31 V N 2.809 122.711 119.914 -0.021 0.000 2.350 31 V HA 0.295 4.416 4.120 0.001 0.000 0.285 31 V C -0.454 175.588 176.094 -0.087 0.000 1.014 31 V CA -0.615 61.656 62.300 -0.048 0.000 0.831 31 V CB 1.575 33.379 31.823 -0.032 0.000 1.000 31 V HN 0.068 nan 8.190 nan 0.000 0.433 32 I N 4.330 124.816 120.570 -0.140 0.000 2.315 32 I HA 0.582 4.753 4.170 0.001 0.000 0.291 32 I C 0.616 176.636 176.117 -0.161 0.000 1.006 32 I CA -0.268 60.898 61.300 -0.223 0.000 1.265 32 I CB 1.352 39.099 38.000 -0.422 0.000 1.387 32 I HN 0.645 nan 8.210 nan 0.000 0.475 33 A N 5.793 128.544 122.820 -0.115 0.000 2.301 33 A HA 0.731 5.052 4.320 0.001 0.000 0.312 33 A C 0.153 177.552 177.584 -0.308 0.000 1.182 33 A CA -0.324 51.674 52.037 -0.064 0.000 0.826 33 A CB 0.659 19.746 19.000 0.144 0.000 1.134 33 A HN 0.809 nan 8.150 nan 0.000 0.501 34 S N 1.470 116.997 115.700 -0.287 0.000 2.546 34 S HA 0.826 5.297 4.470 0.001 0.000 0.274 34 S C -1.346 173.128 174.600 -0.210 0.000 1.121 34 S CA -0.649 57.257 58.200 -0.492 0.000 0.887 34 S CB 2.249 65.263 63.200 -0.309 0.000 1.094 34 S HN 0.788 nan 8.310 nan 0.000 0.474 35 D N 0.225 120.514 120.400 -0.185 0.000 2.653 35 D HA 0.247 4.887 4.640 0.001 0.000 0.258 35 D C 0.015 176.374 176.300 0.099 0.000 1.252 35 D CA -0.566 53.479 54.000 0.075 0.000 0.777 35 D CB 2.105 43.062 40.800 0.263 0.000 1.339 35 D HN 0.580 nan 8.370 nan 0.000 0.422 36 I N 0.867 121.502 120.570 0.109 0.000 3.059 36 I HA 0.066 4.237 4.170 0.001 0.000 0.270 36 I C 0.388 176.581 176.117 0.128 0.000 1.238 36 I CA 0.580 61.943 61.300 0.104 0.000 1.478 36 I CB 0.084 38.144 38.000 0.099 0.000 1.097 36 I HN 0.065 nan 8.210 nan 0.000 0.455 37 R N 1.544 122.136 120.500 0.153 0.000 2.460 37 R HA 0.365 4.706 4.340 0.001 0.000 0.303 37 R C -0.435 175.973 176.300 0.181 0.000 0.968 37 R CA -0.696 55.480 56.100 0.128 0.000 0.889 37 R CB 1.351 31.697 30.300 0.076 0.000 1.123 37 R HN -0.156 nan 8.270 nan 0.000 0.455 38 K N 4.744 125.200 120.400 0.093 0.000 2.579 38 K HA 0.225 4.546 4.320 0.001 0.000 0.225 38 K C -1.214 175.308 176.600 -0.129 0.000 0.992 38 K CA -0.484 55.767 56.287 -0.058 0.000 1.018 38 K CB 0.493 33.035 32.500 0.070 0.000 1.249 38 K HN 0.368 nan 8.250 nan 0.000 0.489 39 L N 1.562 122.685 121.223 -0.167 0.000 2.416 39 L HA 0.381 4.722 4.340 0.001 0.000 0.263 39 L C 1.377 178.153 176.870 -0.157 0.000 1.065 39 L CA -0.485 54.282 54.840 -0.122 0.000 0.798 39 L CB 0.422 42.432 42.059 -0.082 0.000 1.267 39 L HN 0.365 nan 8.230 nan 0.000 0.467 40 N N -0.623 118.015 118.700 -0.102 0.000 2.535 40 N HA -0.042 4.699 4.740 0.001 0.000 0.203 40 N C 0.428 175.884 175.510 -0.091 0.000 1.301 40 N CA 0.092 53.087 53.050 -0.092 0.000 0.859 40 N CB -0.435 38.019 38.487 -0.055 0.000 1.055 40 N HN 0.676 nan 8.380 nan 0.000 0.457 41 T N 0.457 114.941 114.554 -0.116 0.000 2.734 41 T HA -0.046 4.305 4.350 0.001 0.000 0.314 41 T C 1.012 175.655 174.700 -0.094 0.000 1.057 41 T CA 0.040 62.082 62.100 -0.097 0.000 1.047 41 T CB 0.785 69.587 68.868 -0.109 0.000 0.991 41 T HN 0.115 nan 8.240 nan 0.000 0.540 42 D N 1.137 121.497 120.400 -0.066 0.000 2.277 42 D HA -0.034 4.607 4.640 0.001 0.000 0.208 42 D C 2.197 178.462 176.300 -0.059 0.000 0.962 42 D CA 0.654 54.624 54.000 -0.050 0.000 0.865 42 D CB -0.016 40.769 40.800 -0.025 0.000 0.939 42 D HN 0.327 nan 8.370 nan 0.000 0.510 43 V N 1.127 120.997 119.914 -0.075 0.000 2.261 43 V HA -0.212 3.909 4.120 0.001 0.000 0.246 43 V C 2.765 178.821 176.094 -0.064 0.000 1.047 43 V CA 1.082 63.350 62.300 -0.054 0.000 1.015 43 V CB -0.641 31.159 31.823 -0.037 0.000 0.642 43 V HN 0.037 nan 8.190 nan 0.000 0.446 44 V N 0.733 120.517 119.914 -0.216 0.000 2.287 44 V HA -0.262 3.859 4.120 0.001 0.000 0.248 44 V C 2.065 178.070 176.094 -0.148 0.000 1.053 44 V CA 2.479 64.542 62.300 -0.394 0.000 1.027 44 V CB -0.996 30.378 31.823 -0.747 0.000 0.646 44 V HN 0.561 nan 8.190 nan 0.000 0.447 45 N N 0.379 119.010 118.700 -0.115 0.000 2.515 45 N HA -0.057 4.684 4.740 0.001 0.000 0.185 45 N C 1.492 176.990 175.510 -0.019 0.000 1.109 45 N CA 0.895 53.912 53.050 -0.054 0.000 0.903 45 N CB -0.083 38.372 38.487 -0.053 0.000 0.969 45 N HN 0.609 nan 8.380 nan 0.000 0.450 46 S N -1.343 114.348 115.700 -0.015 0.000 2.660 46 S HA 0.520 4.990 4.470 0.001 0.000 0.227 46 S C 0.730 175.337 174.600 0.012 0.000 0.948 46 S CA -0.078 58.121 58.200 -0.002 0.000 0.948 46 S CB 0.114 63.310 63.200 -0.007 0.000 0.779 46 S HN 0.273 nan 8.310 nan 0.000 0.487 47 G N 1.397 110.213 108.800 0.027 0.000 2.324 47 G HA2 0.345 4.306 3.960 0.001 0.000 0.293 47 G HA3 0.345 4.306 3.960 0.001 0.000 0.293 47 G C -3.461 171.477 174.900 0.062 0.000 1.297 47 G CA -0.950 44.171 45.100 0.034 0.000 0.853 47 G HN 0.062 nan 8.290 nan 0.000 0.535 48 P HA 0.351 nan 4.420 nan 0.000 0.263 48 P C -1.243 176.102 177.300 0.075 0.000 1.195 48 P CA 0.456 63.581 63.100 0.040 0.000 0.762 48 P CB 0.534 32.211 31.700 -0.038 0.000 0.799 49 F N 2.750 122.677 119.950 -0.037 0.000 2.565 49 F HA 0.436 4.966 4.527 0.005 0.000 0.313 49 F C -0.559 175.238 175.800 -0.006 0.000 1.091 49 F CA -0.653 57.328 58.000 -0.033 0.000 0.915 49 F CB 2.184 41.174 39.000 -0.017 0.000 1.208 49 F HN 0.161 nan 8.300 nan 0.000 0.453 50 E N 4.440 124.115 120.200 -0.876 0.000 2.246 50 E HA 0.326 4.676 4.350 0.001 0.000 0.266 50 E C -1.247 174.939 176.600 -0.690 0.000 0.880 50 E CA -0.733 55.366 56.400 -0.501 0.000 0.762 50 E CB 2.632 32.178 29.700 -0.257 0.000 1.180 50 E HN 0.391 nan 8.360 nan 0.000 0.416 51 V N 2.587 122.356 119.914 -0.242 0.000 2.614 51 V HA 0.312 4.433 4.120 0.001 0.000 0.291 51 V C 0.280 176.327 176.094 -0.078 0.000 1.049 51 V CA -0.148 62.105 62.300 -0.078 0.000 1.038 51 V CB 1.344 33.224 31.823 0.096 0.000 0.980 51 V HN 0.445 nan 8.190 nan 0.000 0.481 52 V N 4.453 124.335 119.914 -0.054 0.000 3.147 52 V HA 0.523 4.644 4.120 0.001 0.000 0.299 52 V C -1.311 174.793 176.094 0.016 0.000 1.302 52 V CA -0.798 61.487 62.300 -0.026 0.000 1.015 52 V CB 2.672 34.458 31.823 -0.062 0.000 1.086 52 V HN 0.911 nan 8.190 nan 0.000 0.437 53 N N 3.514 122.233 118.700 0.032 0.000 2.479 53 N HA 0.508 5.249 4.740 0.001 0.000 0.261 53 N C 0.658 176.206 175.510 0.063 0.000 0.979 53 N CA 0.261 53.349 53.050 0.063 0.000 0.930 53 N CB 1.970 40.503 38.487 0.076 0.000 1.172 53 N HN 0.902 nan 8.380 nan 0.000 0.499 54 A N 3.498 126.362 122.820 0.073 0.000 2.131 54 A HA -0.114 4.207 4.320 0.001 0.000 0.220 54 A C 1.614 179.289 177.584 0.151 0.000 1.158 54 A CA 0.899 52.986 52.037 0.084 0.000 0.665 54 A CB -0.167 18.875 19.000 0.069 0.000 0.795 54 A HN 0.599 nan 8.150 nan 0.000 0.460 55 L N -0.338 120.961 121.223 0.127 0.000 2.478 55 L HA 0.097 4.438 4.340 0.001 0.000 0.223 55 L C 0.349 177.369 176.870 0.249 0.000 1.140 55 L CA 0.787 55.721 54.840 0.157 0.000 0.842 55 L CB -0.196 41.892 42.059 0.048 0.000 0.953 55 L HN 0.272 nan 8.230 nan 0.000 0.452 56 D N -1.454 119.025 120.400 0.131 0.000 2.443 56 D HA -0.025 4.616 4.640 0.001 0.000 0.221 56 D C 1.107 177.347 176.300 -0.101 0.000 1.097 56 D CA -0.349 53.670 54.000 0.032 0.000 0.865 56 D CB 0.537 41.353 40.800 0.026 0.000 1.034 56 D HN 0.075 nan 8.370 nan 0.000 0.511 57 F N 4.667 124.291 119.950 -0.543 0.000 2.091 57 F HA -0.260 4.269 4.527 0.002 0.000 0.299 57 F C 1.598 177.242 175.800 -0.260 0.000 1.103 57 F CA 1.554 59.161 58.000 -0.654 0.000 1.228 57 F CB 0.023 38.503 39.000 -0.867 0.000 0.984 57 F HN 0.334 nan 8.300 nan 0.000 0.477 58 N N 0.394 119.102 118.700 0.013 0.000 2.223 58 N HA -0.178 4.563 4.740 0.001 0.000 0.185 58 N C 1.772 177.232 175.510 -0.082 0.000 1.016 58 N CA 1.437 54.481 53.050 -0.010 0.000 0.863 58 N CB -0.491 38.028 38.487 0.052 0.000 0.983 58 N HN 0.577 nan 8.380 nan 0.000 0.429 59 Q N 0.260 120.014 119.800 -0.076 0.000 2.123 59 Q HA 0.053 4.394 4.340 0.001 0.000 0.199 59 Q C 2.094 178.054 176.000 -0.065 0.000 0.966 59 Q CA 0.751 56.536 55.803 -0.029 0.000 0.845 59 Q CB 0.044 28.773 28.738 -0.015 0.000 0.907 59 Q HN 0.414 nan 8.270 nan 0.000 0.439 60 I N 0.685 121.149 120.570 -0.176 0.000 2.252 60 I HA -0.245 3.926 4.170 0.001 0.000 0.245 60 I C 2.486 178.448 176.117 -0.257 0.000 1.102 60 I CA 1.136 62.312 61.300 -0.207 0.000 1.385 60 I CB -0.313 37.533 38.000 -0.255 0.000 1.064 60 I HN 0.269 nan 8.210 nan 0.000 0.414 61 E N 0.729 120.681 120.200 -0.414 0.000 2.118 61 E HA -0.336 4.014 4.350 0.001 0.000 0.195 61 E C 2.177 178.700 176.600 -0.128 0.000 0.992 61 E CA 1.583 57.776 56.400 -0.344 0.000 0.804 61 E CB -0.096 29.338 29.700 -0.444 0.000 0.741 61 E HN 0.550 nan 8.360 nan 0.000 0.458 62 H N 0.364 119.341 119.070 -0.154 0.000 2.389 62 H HA -0.030 4.527 4.556 0.001 0.000 0.299 62 H C 1.953 177.236 175.328 -0.075 0.000 1.081 62 H CA 1.715 57.706 56.048 -0.095 0.000 1.345 62 H CB -0.175 29.541 29.762 -0.076 0.000 1.393 62 H HN 0.168 nan 8.280 nan 0.000 0.520 63 L N -0.637 120.450 121.223 -0.227 0.000 2.093 63 L HA -0.114 4.226 4.340 0.001 0.000 0.208 63 L C 2.505 179.306 176.870 -0.114 0.000 1.085 63 L CA 0.873 55.600 54.840 -0.188 0.000 0.755 63 L CB -0.393 41.630 42.059 -0.059 0.000 0.904 63 L HN 0.194 nan 8.230 nan 0.000 0.435 64 V N 0.113 119.958 119.914 -0.115 0.000 2.392 64 V HA -0.284 3.836 4.120 0.001 0.000 0.249 64 V C 2.521 178.565 176.094 -0.083 0.000 1.059 64 V CA 2.061 64.312 62.300 -0.082 0.000 1.051 64 V CB -0.359 31.405 31.823 -0.098 0.000 0.658 64 V HN 0.448 nan 8.190 nan 0.000 0.455 65 E N 0.063 120.190 120.200 -0.122 0.000 2.028 65 E HA -0.152 4.198 4.350 0.001 0.000 0.190 65 E C 2.106 178.611 176.600 -0.157 0.000 0.984 65 E CA 1.528 57.863 56.400 -0.108 0.000 0.800 65 E CB -0.512 29.145 29.700 -0.071 0.000 0.758 65 E HN 0.242 nan 8.360 nan 0.000 0.448 66 V N 0.402 120.135 119.914 -0.301 0.000 2.759 66 V HA -0.140 3.981 4.120 0.001 0.000 0.256 66 V C 0.960 176.791 176.094 -0.438 0.000 1.080 66 V CA 1.739 63.804 62.300 -0.393 0.000 1.101 66 V CB -0.453 31.002 31.823 -0.613 0.000 0.698 66 V HN 0.415 nan 8.190 nan 0.000 0.477 67 H N -0.101 118.882 119.070 -0.144 0.000 2.674 67 H HA 0.273 4.830 4.556 0.001 0.000 0.274 67 H C 0.398 175.681 175.328 -0.074 0.000 1.121 67 H CA -0.258 55.731 56.048 -0.098 0.000 1.132 67 H CB 0.428 30.129 29.762 -0.101 0.000 1.606 67 H HN 0.273 nan 8.280 nan 0.000 0.558 68 K N 1.025 121.426 120.400 0.002 0.000 3.311 68 K HA -0.166 4.155 4.320 0.001 0.000 0.270 68 K C 0.093 176.695 176.600 0.004 0.000 0.927 68 K CA 0.309 56.592 56.287 -0.006 0.000 0.706 68 K CB -1.731 30.765 32.500 -0.007 0.000 1.418 68 K HN 0.334 nan 8.250 nan 0.000 0.459 69 I N 1.174 121.745 120.570 0.003 0.000 2.648 69 I HA -0.041 4.129 4.170 0.001 0.000 0.284 69 I C 2.155 178.264 176.117 -0.014 0.000 1.153 69 I CA 0.807 62.104 61.300 -0.005 0.000 1.426 69 I CB 0.683 38.676 38.000 -0.013 0.000 1.381 69 I HN 0.420 nan 8.210 nan 0.000 0.571 70 T N 0.565 115.109 114.554 -0.017 0.000 3.026 70 T HA 0.187 4.538 4.350 0.001 0.000 0.245 70 T C 0.268 174.955 174.700 -0.020 0.000 1.004 70 T CA -0.122 61.966 62.100 -0.020 0.000 1.069 70 T CB 0.287 69.138 68.868 -0.029 0.000 1.005 70 T HN 0.420 nan 8.240 nan 0.000 0.472 71 D N 0.450 120.843 120.400 -0.011 0.000 2.498 71 D HA 0.651 5.292 4.640 0.001 0.000 0.247 71 D C -1.102 175.224 176.300 0.043 0.000 1.070 71 D CA -0.433 53.564 54.000 -0.004 0.000 0.842 71 D CB 2.017 42.830 40.800 0.022 0.000 1.361 71 D HN 0.314 nan 8.370 nan 0.000 0.484 72 I N 2.025 122.594 120.570 -0.001 0.000 2.466 72 I HA 0.257 4.427 4.170 0.001 0.000 0.289 72 I C -1.036 175.106 176.117 0.043 0.000 1.026 72 I CA -0.864 60.472 61.300 0.061 0.000 1.078 72 I CB 1.409 39.417 38.000 0.014 0.000 1.249 72 I HN 0.251 nan 8.210 nan 0.000 0.429 73 Y N 6.485 126.844 120.300 0.099 0.000 2.417 73 Y HA 0.318 4.869 4.550 0.002 0.000 0.336 73 Y C -0.080 175.917 175.900 0.162 0.000 0.961 73 Y CA -0.768 57.455 58.100 0.205 0.000 1.215 73 Y CB 1.350 39.913 38.460 0.172 0.000 1.120 73 Y HN 0.382 nan 8.280 nan 0.000 0.499 74 L N 5.165 126.540 121.223 0.252 0.000 2.302 74 L HA 0.239 4.580 4.340 0.001 0.000 0.285 74 L C 0.170 177.169 176.870 0.215 0.000 1.090 74 L CA 0.232 55.196 54.840 0.206 0.000 0.866 74 L CB 0.274 42.451 42.059 0.197 0.000 1.244 74 L HN 0.673 nan 8.230 nan 0.000 0.435 75 M N 2.926 122.640 119.600 0.190 0.000 2.465 75 M HA 0.337 4.818 4.480 0.001 0.000 0.249 75 M C 0.919 177.298 176.300 0.131 0.000 1.130 75 M CA 0.094 55.491 55.300 0.161 0.000 1.067 75 M CB -0.810 31.886 32.600 0.159 0.000 1.394 75 M HN 0.603 nan 8.290 nan 0.000 0.483 76 A N 1.844 124.741 122.820 0.129 0.000 2.454 76 A HA 0.619 4.940 4.320 0.001 0.000 0.260 76 A C 0.314 177.983 177.584 0.142 0.000 1.106 76 A CA 0.403 52.514 52.037 0.123 0.000 0.780 76 A CB -0.107 18.957 19.000 0.107 0.000 1.044 76 A HN 0.532 nan 8.150 nan 0.000 0.498 77 A N 1.833 124.747 122.820 0.156 0.000 2.489 77 A HA 0.544 4.865 4.320 0.001 0.000 0.293 77 A C -1.730 175.978 177.584 0.206 0.000 1.004 77 A CA -0.634 51.518 52.037 0.191 0.000 0.626 77 A CB 0.144 19.279 19.000 0.226 0.000 1.345 77 A HN 0.957 nan 8.150 nan 0.000 0.447 78 L N 0.901 122.272 121.223 0.246 0.000 2.307 78 L HA 0.629 4.970 4.340 0.001 0.000 0.282 78 L C -0.125 176.845 176.870 0.167 0.000 1.051 78 L CA -0.233 54.730 54.840 0.204 0.000 0.804 78 L CB 1.122 43.328 42.059 0.245 0.000 1.197 78 L HN 0.704 nan 8.230 nan 0.000 0.431 79 L N 1.359 122.561 121.223 -0.035 0.000 2.479 79 L HA 0.249 4.590 4.340 0.001 0.000 0.248 79 L C 1.711 178.203 176.870 -0.631 0.000 1.205 79 L CA 0.763 55.333 54.840 -0.450 0.000 0.817 79 L CB 0.698 42.607 42.059 -0.249 0.000 1.162 79 L HN 0.865 nan 8.230 nan 0.000 0.486 80 S N 0.321 115.356 115.700 -1.108 0.000 2.369 80 S HA -0.298 4.173 4.470 0.001 0.000 0.225 80 S C 1.794 176.398 174.600 0.006 0.000 1.043 80 S CA 1.376 59.370 58.200 -0.343 0.000 1.074 80 S CB -0.929 62.348 63.200 0.128 0.000 0.962 80 S HN 0.680 nan 8.310 nan 0.000 0.433 81 A N 1.668 124.489 122.820 0.002 0.000 1.873 81 A HA 0.006 4.327 4.320 0.001 0.000 0.215 81 A C 2.508 180.200 177.584 0.179 0.000 1.186 81 A CA 2.046 54.165 52.037 0.137 0.000 0.616 81 A CB -1.680 17.323 19.000 0.004 0.000 0.823 81 A HN 0.595 nan 8.150 nan 0.000 0.442 82 T N 0.515 115.112 114.554 0.072 0.000 2.788 82 T HA -0.041 4.310 4.350 0.001 0.000 0.268 82 T C 2.165 176.914 174.700 0.082 0.000 1.044 82 T CA 1.520 63.658 62.100 0.063 0.000 1.139 82 T CB -0.452 68.435 68.868 0.033 0.000 0.867 82 T HN 0.592 nan 8.240 nan 0.000 0.454 83 A N 1.751 124.635 122.820 0.107 0.000 1.940 83 A HA -0.139 4.182 4.320 0.001 0.000 0.219 83 A C 2.276 179.948 177.584 0.146 0.000 1.176 83 A CA 1.254 53.393 52.037 0.171 0.000 0.631 83 A CB -0.390 18.761 19.000 0.253 0.000 0.814 83 A HN 0.303 nan 8.150 nan 0.000 0.446 84 E N 0.231 120.508 120.200 0.127 0.000 2.209 84 E HA -0.159 4.192 4.350 0.001 0.000 0.196 84 E C 1.738 178.326 176.600 -0.020 0.000 0.993 84 E CA 1.135 57.577 56.400 0.069 0.000 0.819 84 E CB -0.225 29.522 29.700 0.080 0.000 0.745 84 E HN 0.681 nan 8.360 nan 0.000 0.477 85 K N 0.086 120.469 120.400 -0.030 0.000 2.296 85 K HA 0.001 4.322 4.320 0.001 0.000 0.200 85 K C 0.888 177.483 176.600 -0.008 0.000 1.048 85 K CA 0.283 56.530 56.287 -0.066 0.000 0.966 85 K CB 0.271 32.727 32.500 -0.074 0.000 0.754 85 K HN -0.114 nan 8.250 nan 0.000 0.466 86 N N 0.066 118.797 118.700 0.052 0.000 2.716 86 N HA 0.142 4.883 4.740 0.001 0.000 0.245 86 N C -2.612 172.998 175.510 0.167 0.000 1.495 86 N CA -1.479 51.630 53.050 0.097 0.000 0.759 86 N CB 1.243 39.788 38.487 0.097 0.000 1.261 86 N HN -0.226 nan 8.380 nan 0.000 0.515 87 P HA -0.114 nan 4.420 nan 0.000 0.215 87 P C 1.181 178.606 177.300 0.209 0.000 1.157 87 P CA 1.567 64.762 63.100 0.159 0.000 0.874 87 P CB 0.397 32.151 31.700 0.090 0.000 0.790 88 A N -1.147 121.781 122.820 0.180 0.000 1.865 88 A HA -0.231 4.089 4.320 0.001 0.000 0.217 88 A C 2.188 179.922 177.584 0.251 0.000 1.191 88 A CA 1.746 53.904 52.037 0.201 0.000 0.623 88 A CB -1.876 17.216 19.000 0.154 0.000 0.826 88 A HN 0.167 nan 8.150 nan 0.000 0.444 89 F N 0.708 120.737 119.950 0.131 0.000 2.186 89 F HA 0.015 4.543 4.527 0.002 0.000 0.299 89 F C 2.504 178.386 175.800 0.136 0.000 1.090 89 F CA 0.917 58.987 58.000 0.117 0.000 1.307 89 F CB -0.327 38.723 39.000 0.083 0.000 1.019 89 F HN 0.256 nan 8.300 nan 0.000 0.489 90 A N 0.926 123.970 122.820 0.373 0.000 1.858 90 A HA -0.256 4.064 4.320 0.001 0.000 0.216 90 A C 2.345 180.065 177.584 0.226 0.000 1.190 90 A CA 1.522 53.748 52.037 0.314 0.000 0.617 90 A CB -1.879 17.315 19.000 0.323 0.000 0.827 90 A HN 0.770 nan 8.150 nan 0.000 0.443 91 W N 0.935 122.273 121.300 0.064 0.000 2.338 91 W HA -0.238 4.423 4.660 0.001 0.000 0.304 91 W C 1.628 178.121 176.519 -0.044 0.000 1.212 91 W CA 2.303 59.664 57.345 0.026 0.000 1.264 91 W CB -0.295 29.188 29.460 0.038 0.000 1.142 91 W HN 0.520 nan 8.180 nan 0.000 0.512 92 D N 0.808 121.167 120.400 -0.068 0.000 2.084 92 D HA -0.244 4.397 4.640 0.001 0.000 0.194 92 D C 2.214 178.294 176.300 -0.368 0.000 0.990 92 D CA 2.101 55.944 54.000 -0.262 0.000 0.826 92 D CB -0.687 39.955 40.800 -0.264 0.000 0.971 92 D HN 0.138 nan 8.370 nan 0.000 0.453 93 L N 0.818 121.796 121.223 -0.409 0.000 1.976 93 L HA -0.141 4.200 4.340 0.001 0.000 0.209 93 L C 1.769 178.524 176.870 -0.192 0.000 1.071 93 L CA 1.871 56.536 54.840 -0.291 0.000 0.746 93 L CB -1.169 40.792 42.059 -0.164 0.000 0.890 93 L HN -0.009 nan 8.230 nan 0.000 0.432 94 N N -0.864 117.760 118.700 -0.126 0.000 2.104 94 N HA -0.190 4.551 4.740 0.001 0.000 0.190 94 N C 1.681 176.994 175.510 -0.328 0.000 1.024 94 N CA 1.916 54.903 53.050 -0.104 0.000 0.853 94 N CB -0.362 38.133 38.487 0.013 0.000 1.008 94 N HN 0.314 nan 8.380 nan 0.000 0.424 95 M N 0.424 119.695 119.600 -0.549 0.000 2.134 95 M HA 0.063 4.544 4.480 0.001 0.000 0.262 95 M C 1.370 177.245 176.300 -0.707 0.000 1.076 95 M CA 1.040 55.861 55.300 -0.797 0.000 1.143 95 M CB -1.193 30.777 32.600 -1.050 0.000 1.346 95 M HN 0.110 nan 8.290 nan 0.000 0.421 96 N N 0.699 119.126 118.700 -0.455 0.000 2.309 96 N HA -0.083 4.657 4.740 0.001 0.000 0.182 96 N C 1.793 176.915 175.510 -0.647 0.000 1.018 96 N CA 1.636 54.440 53.050 -0.410 0.000 0.876 96 N CB -0.333 37.942 38.487 -0.354 0.000 0.972 96 N HN 0.430 nan 8.380 nan 0.000 0.434 97 S N 0.770 116.216 115.700 -0.423 0.000 2.383 97 S HA -0.074 4.397 4.470 0.001 0.000 0.227 97 S C 1.990 176.415 174.600 -0.291 0.000 1.026 97 S CA 0.467 58.516 58.200 -0.251 0.000 0.981 97 S CB -0.506 62.636 63.200 -0.098 0.000 0.818 97 S HN 0.185 nan 8.310 nan 0.000 0.472 98 L N 0.637 121.574 121.223 -0.478 0.000 2.056 98 L HA 0.197 4.537 4.340 0.001 0.000 0.207 98 L C 2.026 178.529 176.870 -0.611 0.000 1.078 98 L CA 1.544 55.987 54.840 -0.662 0.000 0.749 98 L CB -1.181 40.238 42.059 -1.068 0.000 0.901 98 L HN 0.216 nan 8.230 nan 0.000 0.433 99 F N -0.193 119.422 119.950 -0.558 0.000 2.126 99 F HA -0.217 4.310 4.527 0.001 0.000 0.299 99 F C 2.675 178.331 175.800 -0.239 0.000 1.096 99 F CA 1.615 59.307 58.000 -0.513 0.000 1.255 99 F CB -1.034 37.645 39.000 -0.535 0.000 0.997 99 F HN 0.271 nan 8.300 nan 0.000 0.479 100 H N -0.757 118.347 119.070 0.056 0.000 2.321 100 H HA -0.089 4.467 4.556 0.001 0.000 0.300 100 H C 2.584 177.956 175.328 0.073 0.000 1.087 100 H CA 1.640 57.814 56.048 0.210 0.000 1.319 100 H CB -0.971 28.903 29.762 0.186 0.000 1.379 100 H HN 0.106 nan 8.280 nan 0.000 0.501 101 V N 1.032 120.974 119.914 0.048 0.000 2.358 101 V HA -0.181 3.940 4.120 0.001 0.000 0.246 101 V C 2.787 178.827 176.094 -0.090 0.000 1.047 101 V CA 1.136 63.409 62.300 -0.045 0.000 1.035 101 V CB -0.610 31.159 31.823 -0.089 0.000 0.658 101 V HN 0.229 nan 8.190 nan 0.000 0.452 102 L N -0.062 121.025 121.223 -0.227 0.000 2.046 102 L HA -0.194 4.146 4.340 0.001 0.000 0.208 102 L C 2.228 179.021 176.870 -0.128 0.000 1.077 102 L CA 1.968 56.587 54.840 -0.369 0.000 0.747 102 L CB -0.707 40.755 42.059 -0.996 0.000 0.896 102 L HN 0.428 nan 8.230 nan 0.000 0.432 103 N N -0.590 118.114 118.700 0.007 0.000 2.244 103 N HA -0.156 4.585 4.740 0.001 0.000 0.183 103 N C 1.673 177.296 175.510 0.189 0.000 1.016 103 N CA 0.410 53.569 53.050 0.180 0.000 0.866 103 N CB 0.112 38.713 38.487 0.190 0.000 0.980 103 N HN 0.113 nan 8.380 nan 0.000 0.430 104 L N 0.895 122.224 121.223 0.176 0.000 2.093 104 L HA -0.014 4.327 4.340 0.001 0.000 0.208 104 L C 2.304 179.212 176.870 0.062 0.000 1.085 104 L CA 1.265 56.167 54.840 0.104 0.000 0.755 104 L CB -1.403 40.649 42.059 -0.011 0.000 0.904 104 L HN 0.139 nan 8.230 nan 0.000 0.435 105 A N -0.721 122.132 122.820 0.055 0.000 1.929 105 A HA -0.216 4.104 4.320 0.001 0.000 0.216 105 A C 2.426 180.061 177.584 0.086 0.000 1.176 105 A CA 1.534 53.607 52.037 0.059 0.000 0.628 105 A CB -0.376 18.659 19.000 0.058 0.000 0.816 105 A HN 0.363 nan 8.150 nan 0.000 0.444 106 K N -0.086 120.386 120.400 0.120 0.000 2.103 106 K HA -0.078 4.243 4.320 0.001 0.000 0.207 106 K C 1.759 178.361 176.600 0.002 0.000 1.048 106 K CA 1.282 57.605 56.287 0.061 0.000 0.930 106 K CB -0.280 32.220 32.500 -0.000 0.000 0.716 106 K HN 0.356 nan 8.250 nan 0.000 0.444 107 A N 0.835 123.671 122.820 0.027 0.000 2.238 107 A HA 0.028 4.349 4.320 0.001 0.000 0.208 107 A C 0.112 177.709 177.584 0.022 0.000 1.177 107 A CA 0.688 52.737 52.037 0.020 0.000 0.804 107 A CB -0.255 18.778 19.000 0.055 0.000 0.823 107 A HN 0.463 nan 8.150 nan 0.000 0.482 108 K N -1.489 118.927 120.400 0.027 0.000 3.129 108 K HA -0.212 4.109 4.320 0.001 0.000 0.273 108 K C 0.551 177.160 176.600 0.015 0.000 1.123 108 K CA 1.250 57.550 56.287 0.022 0.000 0.800 108 K CB -1.417 31.092 32.500 0.015 0.000 1.238 108 K HN 0.595 nan 8.250 nan 0.000 0.492 109 K N 0.321 120.731 120.400 0.016 0.000 2.361 109 K HA 0.112 4.433 4.320 0.001 0.000 0.196 109 K C 1.146 177.741 176.600 -0.008 0.000 1.039 109 K CA 0.957 57.246 56.287 0.002 0.000 1.001 109 K CB 0.078 32.578 32.500 -0.000 0.000 0.795 109 K HN 0.470 nan 8.250 nan 0.000 0.495 110 I N -3.922 116.646 120.570 -0.003 0.000 3.074 110 I HA 0.280 4.450 4.170 0.001 0.000 0.310 110 I C -0.032 176.085 176.117 0.001 0.000 1.153 110 I CA -1.056 60.239 61.300 -0.008 0.000 0.993 110 I CB 2.189 40.179 38.000 -0.017 0.000 1.237 110 I HN -0.290 nan 8.210 nan 0.000 0.443 111 K N 0.850 121.247 120.400 -0.004 0.000 2.287 111 K HA 0.306 4.627 4.320 0.001 0.000 0.199 111 K C 0.258 176.860 176.600 0.004 0.000 1.061 111 K CA 0.338 56.627 56.287 0.003 0.000 0.976 111 K CB 0.659 33.157 32.500 -0.002 0.000 0.898 111 K HN 0.489 nan 8.250 nan 0.000 0.492 112 K N 0.863 121.253 120.400 -0.016 0.000 2.477 112 K HA 0.490 4.811 4.320 0.001 0.000 0.255 112 K C -1.633 174.928 176.600 -0.064 0.000 0.952 112 K CA -0.576 55.693 56.287 -0.030 0.000 0.826 112 K CB 1.820 34.293 32.500 -0.045 0.000 1.331 112 K HN -0.106 nan 8.250 nan 0.000 0.437 113 I N 2.719 123.246 120.570 -0.071 0.000 2.619 113 I HA 0.376 4.547 4.170 0.001 0.000 0.292 113 I C -1.314 174.732 176.117 -0.118 0.000 1.100 113 I CA -0.947 60.294 61.300 -0.099 0.000 1.043 113 I CB 1.865 39.825 38.000 -0.067 0.000 1.239 113 I HN 0.522 nan 8.210 nan 0.000 0.420 114 F N 6.279 126.035 119.950 -0.324 0.000 2.467 114 F HA 0.604 5.131 4.527 0.001 0.000 0.336 114 F C -1.588 174.179 175.800 -0.055 0.000 1.123 114 F CA -0.736 57.085 58.000 -0.298 0.000 0.964 114 F CB 1.463 40.107 39.000 -0.592 0.000 1.136 114 F HN 0.505 nan 8.300 nan 0.000 0.447 115 W N 10.572 131.151 121.300 -1.202 0.000 2.968 115 W HA 0.560 5.220 4.660 0.001 0.000 0.337 115 W C -3.068 172.816 176.519 -1.060 0.000 1.060 115 W CA -2.379 54.462 57.345 -0.840 0.000 1.240 115 W CB 1.679 30.857 29.460 -0.471 0.000 1.370 115 W HN 0.407 nan 8.180 nan 0.000 0.459 116 P HA 0.211 nan 4.420 nan 0.000 0.284 116 P C -0.555 175.789 177.300 -1.594 0.000 1.253 116 P CA 0.135 62.448 63.100 -1.311 0.000 0.800 116 P CB 2.385 33.736 31.700 -0.582 0.000 0.961 117 S N 2.027 117.031 115.700 -1.160 0.000 2.505 117 S HA 0.701 5.172 4.470 0.001 0.000 0.273 117 S C -0.173 174.099 174.600 -0.546 0.000 1.123 117 S CA -0.333 57.315 58.200 -0.920 0.000 1.006 117 S CB 0.485 63.334 63.200 -0.585 0.000 1.243 117 S HN 0.655 nan 8.310 nan 0.000 0.498 118 S N -1.363 114.081 115.700 -0.426 0.000 2.587 118 S HA 0.324 4.795 4.470 0.001 0.000 0.269 118 S C 0.612 174.999 174.600 -0.356 0.000 1.154 118 S CA -0.242 57.790 58.200 -0.279 0.000 0.824 118 S CB 0.444 63.552 63.200 -0.153 0.000 1.118 118 S HN 0.765 nan 8.310 nan 0.000 0.462 119 I N 0.993 121.381 120.570 -0.303 0.000 2.916 119 I HA 0.195 4.366 4.170 0.001 0.000 0.267 119 I C 1.893 177.615 176.117 -0.659 0.000 1.263 119 I CA 1.319 62.446 61.300 -0.288 0.000 1.471 119 I CB -0.617 37.278 38.000 -0.174 0.000 1.089 119 I HN 0.520 nan 8.210 nan 0.000 0.468 120 A N 1.824 124.163 122.820 -0.801 0.000 2.172 120 A HA -0.033 4.288 4.320 0.001 0.000 0.216 120 A C 2.340 179.721 177.584 -0.339 0.000 1.154 120 A CA 1.486 53.087 52.037 -0.726 0.000 0.701 120 A CB -0.871 18.118 19.000 -0.019 0.000 0.789 120 A HN 0.530 nan 8.150 nan 0.000 0.465 121 V N -3.986 115.631 119.914 -0.495 0.000 2.913 121 V HA 0.056 4.176 4.120 0.001 0.000 0.260 121 V C 0.907 176.757 176.094 -0.407 0.000 1.098 121 V CA 0.342 62.369 62.300 -0.454 0.000 1.121 121 V CB -1.382 30.083 31.823 -0.597 0.000 0.714 121 V HN 0.220 nan 8.190 nan 0.000 0.487 122 F N 1.262 121.153 119.950 -0.098 0.000 2.370 122 F HA 0.787 5.315 4.527 0.001 0.000 0.324 122 F C 1.043 176.916 175.800 0.120 0.000 1.116 122 F CA -0.005 57.992 58.000 -0.005 0.000 1.123 122 F CB 0.743 39.725 39.000 -0.030 0.000 1.238 122 F HN 0.185 nan 8.300 nan 0.000 0.536 123 G N 0.232 109.242 108.800 0.350 0.000 3.105 123 G HA2 0.471 4.432 3.960 0.001 0.000 0.277 123 G HA3 0.471 4.432 3.960 0.001 0.000 0.277 123 G C -2.499 172.542 174.900 0.235 0.000 1.375 123 G CA -1.348 43.925 45.100 0.289 0.000 0.962 123 G HN 0.295 nan 8.290 nan 0.000 0.541 124 P HA -0.083 nan 4.420 nan 0.000 0.217 124 P C 1.785 179.146 177.300 0.101 0.000 1.148 124 P CA 2.304 65.480 63.100 0.126 0.000 0.828 124 P CB 0.102 31.861 31.700 0.098 0.000 0.783 125 T N -6.388 108.227 114.554 0.102 0.000 3.107 125 T HA 0.103 4.454 4.350 0.001 0.000 0.249 125 T C 0.638 175.386 174.700 0.080 0.000 1.096 125 T CA 0.000 62.148 62.100 0.080 0.000 1.012 125 T CB -0.976 67.936 68.868 0.073 0.000 0.977 125 T HN -0.076 nan 8.240 nan 0.000 0.527 126 T N 4.599 119.213 114.554 0.101 0.000 2.832 126 T HA 0.363 4.714 4.350 0.001 0.000 0.296 126 T C -2.511 172.193 174.700 0.008 0.000 0.968 126 T CA -1.013 61.130 62.100 0.071 0.000 1.107 126 T CB 0.942 69.880 68.868 0.118 0.000 0.916 126 T HN 0.107 nan 8.240 nan 0.000 0.517 127 P HA 0.077 nan 4.420 nan 0.000 0.262 127 P C 0.453 177.712 177.300 -0.067 0.000 1.182 127 P CA 0.086 63.164 63.100 -0.036 0.000 0.761 127 P CB 0.554 32.229 31.700 -0.042 0.000 0.795 128 K N 1.205 121.587 120.400 -0.031 0.000 2.305 128 K HA 0.020 4.341 4.320 0.001 0.000 0.199 128 K C 0.506 177.083 176.600 -0.037 0.000 1.047 128 K CA 0.807 57.079 56.287 -0.026 0.000 0.976 128 K CB 0.272 32.779 32.500 0.011 0.000 0.765 128 K HN 0.497 nan 8.250 nan 0.000 0.474 129 E N 1.403 121.583 120.200 -0.034 0.000 2.166 129 E HA 0.137 4.488 4.350 0.001 0.000 0.275 129 E C -0.673 175.903 176.600 -0.040 0.000 0.941 129 E CA -0.382 56.002 56.400 -0.027 0.000 0.784 129 E CB 1.333 31.028 29.700 -0.007 0.000 1.115 129 E HN 0.114 nan 8.360 nan 0.000 0.399 130 N N 1.345 120.022 118.700 -0.038 0.000 2.705 130 N HA -0.141 4.600 4.740 0.001 0.000 0.255 130 N C -0.761 174.707 175.510 -0.071 0.000 1.008 130 N CA 0.772 53.801 53.050 -0.036 0.000 0.742 130 N CB -1.380 37.101 38.487 -0.011 0.000 0.906 130 N HN 0.398 nan 8.380 nan 0.000 0.541 131 T N 1.546 116.014 114.554 -0.144 0.000 2.822 131 T HA 0.141 4.491 4.350 0.001 0.000 0.288 131 T C -1.853 172.751 174.700 -0.159 0.000 0.991 131 T CA -0.269 61.684 62.100 -0.246 0.000 1.176 131 T CB 0.749 69.269 68.868 -0.579 0.000 0.951 131 T HN 0.152 nan 8.240 nan 0.000 0.526 132 P HA 0.167 nan 4.420 nan 0.000 0.274 132 P C 0.771 178.075 177.300 0.006 0.000 1.246 132 P CA -0.525 62.572 63.100 -0.004 0.000 0.795 132 P CB 0.593 32.320 31.700 0.046 0.000 1.006 133 Q N 0.988 120.784 119.800 -0.007 0.000 2.084 133 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 133 Q C -0.445 175.377 176.000 -0.298 0.000 0.978 133 Q CA 1.903 57.603 55.803 -0.171 0.000 0.844 133 Q CB -0.585 27.962 28.738 -0.318 0.000 0.898 133 Q HN 0.455 nan 8.270 nan 0.000 0.426 134 Y N -0.034 120.305 120.300 0.066 0.000 2.356 134 Y HA 0.574 5.125 4.550 0.002 0.000 0.334 134 Y C -0.004 175.937 175.900 0.069 0.000 0.958 134 Y CA -0.234 57.902 58.100 0.060 0.000 1.196 134 Y CB 1.733 40.212 38.460 0.032 0.000 1.137 134 Y HN -0.048 nan 8.280 nan 0.000 0.485 135 T N 2.513 117.194 114.554 0.211 0.000 2.665 135 T HA 0.524 4.875 4.350 0.001 0.000 0.303 135 T C -0.982 173.816 174.700 0.164 0.000 1.334 135 T CA -0.697 61.498 62.100 0.159 0.000 1.011 135 T CB 0.665 69.596 68.868 0.105 0.000 1.573 135 T HN 0.402 nan 8.240 nan 0.000 0.492 136 I N 2.393 123.043 120.570 0.133 0.000 2.648 136 I HA 0.304 4.475 4.170 0.001 0.000 0.284 136 I C 0.150 176.378 176.117 0.185 0.000 1.153 136 I CA 0.435 61.811 61.300 0.127 0.000 1.426 136 I CB 0.530 38.588 38.000 0.097 0.000 1.381 136 I HN 0.461 nan 8.210 nan 0.000 0.571 137 M N 6.950 126.639 119.600 0.149 0.000 2.031 137 M HA 0.317 4.798 4.480 0.001 0.000 0.273 137 M C -0.972 175.386 176.300 0.097 0.000 0.904 137 M CA -0.233 55.154 55.300 0.145 0.000 0.963 137 M CB 1.261 33.899 32.600 0.063 0.000 1.707 137 M HN 0.508 nan 8.290 nan 0.000 0.427 138 E N 4.076 124.347 120.200 0.119 0.000 3.303 138 E HA 0.265 4.616 4.350 0.001 0.000 0.215 138 E C -2.452 174.221 176.600 0.122 0.000 1.181 138 E CA -1.678 54.781 56.400 0.099 0.000 0.998 138 E CB 0.943 30.697 29.700 0.090 0.000 1.312 138 E HN 0.341 nan 8.360 nan 0.000 0.412 139 P HA -0.078 nan 4.420 nan 0.000 0.264 139 P C 0.505 177.900 177.300 0.159 0.000 1.183 139 P CA 0.372 63.569 63.100 0.160 0.000 0.763 139 P CB 1.073 32.844 31.700 0.118 0.000 0.807 140 S N 0.305 116.123 115.700 0.198 0.000 2.557 140 S HA 0.114 4.585 4.470 0.001 0.000 0.223 140 S C 0.699 175.398 174.600 0.165 0.000 0.969 140 S CA -0.190 58.102 58.200 0.153 0.000 0.927 140 S CB -0.591 62.689 63.200 0.134 0.000 0.806 140 S HN 0.626 nan 8.310 nan 0.000 0.489 141 T N -2.141 112.549 114.554 0.226 0.000 2.912 141 T HA 0.580 4.931 4.350 0.001 0.000 0.288 141 T C 0.958 175.805 174.700 0.244 0.000 1.030 141 T CA -0.257 61.992 62.100 0.248 0.000 1.020 141 T CB 1.578 70.659 68.868 0.355 0.000 1.056 141 T HN 0.032 nan 8.240 nan 0.000 0.480 142 V N 1.737 121.792 119.914 0.234 0.000 2.332 142 V HA -0.118 4.002 4.120 0.001 0.000 0.248 142 V C 1.907 178.207 176.094 0.343 0.000 1.055 142 V CA 1.956 64.403 62.300 0.244 0.000 1.038 142 V CB -1.260 30.698 31.823 0.226 0.000 0.651 142 V HN 0.911 nan 8.190 nan 0.000 0.450 143 Y N 1.927 122.363 120.300 0.227 0.000 2.097 143 Y HA -0.051 4.500 4.550 0.001 0.000 0.282 143 Y C 2.380 178.400 175.900 0.200 0.000 1.152 143 Y CA 2.197 60.429 58.100 0.221 0.000 1.136 143 Y CB -1.131 37.467 38.460 0.230 0.000 0.975 143 Y HN 0.261 nan 8.280 nan 0.000 0.498 144 G N 0.489 109.433 108.800 0.241 0.000 2.440 144 G HA2 -0.274 3.687 3.960 0.001 0.000 0.218 144 G HA3 -0.274 3.687 3.960 0.001 0.000 0.218 144 G C 1.758 176.688 174.900 0.049 0.000 1.154 144 G CA 1.444 46.584 45.100 0.067 0.000 0.767 144 G HN 0.525 nan 8.290 nan 0.000 0.552 145 I N 1.693 122.351 120.570 0.148 0.000 2.226 145 I HA -0.206 3.964 4.170 0.001 0.000 0.245 145 I C 3.198 179.482 176.117 0.279 0.000 1.100 145 I CA 1.527 62.936 61.300 0.182 0.000 1.374 145 I CB -0.312 37.790 38.000 0.170 0.000 1.057 145 I HN 0.359 nan 8.210 nan 0.000 0.413 146 S N 0.817 116.705 115.700 0.314 0.000 2.382 146 S HA -0.146 4.325 4.470 0.001 0.000 0.228 146 S C 2.036 176.675 174.600 0.065 0.000 1.027 146 S CA 0.733 59.067 58.200 0.223 0.000 0.991 146 S CB -0.227 63.072 63.200 0.164 0.000 0.823 146 S HN 0.267 nan 8.310 nan 0.000 0.469 147 K N 1.345 121.730 120.400 -0.024 0.000 2.097 147 K HA -0.025 4.296 4.320 0.001 0.000 0.205 147 K C 2.429 179.065 176.600 0.060 0.000 1.050 147 K CA 1.439 57.727 56.287 0.001 0.000 0.938 147 K CB -0.686 31.615 32.500 -0.333 0.000 0.718 147 K HN 0.711 nan 8.250 nan 0.000 0.442 148 Q N 0.458 120.256 119.800 -0.004 0.000 2.050 148 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 148 Q C 1.939 177.957 176.000 0.029 0.000 0.980 148 Q CA 1.644 57.441 55.803 -0.010 0.000 0.840 148 Q CB -0.079 28.654 28.738 -0.009 0.000 0.898 148 Q HN 0.246 nan 8.270 nan 0.000 0.424 149 A N 0.400 123.272 122.820 0.086 0.000 1.933 149 A HA -0.083 4.238 4.320 0.001 0.000 0.218 149 A C 2.236 179.846 177.584 0.043 0.000 1.175 149 A CA 1.509 53.612 52.037 0.110 0.000 0.628 149 A CB -1.199 17.965 19.000 0.273 0.000 0.814 149 A HN 0.615 nan 8.150 nan 0.000 0.444 150 G N -0.340 108.409 108.800 -0.085 0.000 2.421 150 G HA2 -0.228 3.733 3.960 0.001 0.000 0.216 150 G HA3 -0.228 3.733 3.960 0.001 0.000 0.216 150 G C 1.416 176.126 174.900 -0.316 0.000 1.171 150 G CA 0.965 45.801 45.100 -0.440 0.000 0.775 150 G HN 0.648 nan 8.290 nan 0.000 0.543 151 E N 0.118 120.319 120.200 0.002 0.000 2.085 151 E HA -0.129 4.221 4.350 0.001 0.000 0.194 151 E C 2.834 179.434 176.600 -0.002 0.000 0.994 151 E CA 0.604 57.040 56.400 0.061 0.000 0.801 151 E CB -0.068 29.656 29.700 0.040 0.000 0.743 151 E HN 0.192 nan 8.360 nan 0.000 0.453 152 R N 0.021 120.496 120.500 -0.041 0.000 2.081 152 R HA -0.142 4.199 4.340 0.001 0.000 0.235 152 R C 1.955 178.206 176.300 -0.081 0.000 1.131 152 R CA 1.176 57.216 56.100 -0.100 0.000 0.960 152 R CB -0.739 29.434 30.300 -0.212 0.000 0.856 152 R HN 0.374 nan 8.270 nan 0.000 0.436 153 W N 0.184 121.479 121.300 -0.008 0.000 2.402 153 W HA -0.141 4.520 4.660 0.002 0.000 0.286 153 W C 2.499 179.105 176.519 0.144 0.000 1.221 153 W CA 0.283 57.685 57.345 0.095 0.000 1.257 153 W CB -0.414 29.006 29.460 -0.066 0.000 1.120 153 W HN 0.070 nan 8.180 nan 0.000 0.551 154 C N -0.669 118.718 119.300 0.144 0.000 2.432 154 C HA -0.198 4.263 4.460 0.001 0.000 0.277 154 C C 2.534 177.662 174.990 0.229 0.000 1.249 154 C CA 1.394 60.471 59.018 0.097 0.000 1.725 154 C CB -1.169 26.562 27.740 -0.015 0.000 2.028 154 C HN 0.398 nan 8.230 nan 0.000 0.477 155 E N -0.756 119.556 120.200 0.187 0.000 2.077 155 E HA -0.248 4.102 4.350 0.001 0.000 0.193 155 E C 1.936 178.659 176.600 0.204 0.000 0.989 155 E CA 1.300 57.815 56.400 0.192 0.000 0.800 155 E CB -0.285 29.488 29.700 0.122 0.000 0.746 155 E HN 0.769 nan 8.360 nan 0.000 0.452 156 Y N -0.071 120.294 120.300 0.107 0.000 2.114 156 Y HA -0.300 4.250 4.550 0.001 0.000 0.284 156 Y C 1.898 177.848 175.900 0.083 0.000 1.143 156 Y CA 2.134 60.261 58.100 0.044 0.000 1.135 156 Y CB -0.513 37.956 38.460 0.016 0.000 0.980 156 Y HN 0.130 nan 8.280 nan 0.000 0.499 157 Y N -1.176 119.329 120.300 0.342 0.000 2.256 157 Y HA -0.321 4.231 4.550 0.002 0.000 0.288 157 Y C 2.697 178.661 175.900 0.106 0.000 1.155 157 Y CA 1.904 60.202 58.100 0.331 0.000 1.203 157 Y CB -0.521 38.174 38.460 0.392 0.000 0.980 157 Y HN 0.361 nan 8.280 nan 0.000 0.530 158 H N -0.273 118.875 119.070 0.130 0.000 2.299 158 H HA -0.108 4.449 4.556 0.001 0.000 0.302 158 H C 1.781 177.006 175.328 -0.173 0.000 1.078 158 H CA 2.271 58.298 56.048 -0.034 0.000 1.323 158 H CB -0.430 29.264 29.762 -0.113 0.000 1.381 158 H HN 0.295 nan 8.280 nan 0.000 0.498 159 N N -0.588 117.952 118.700 -0.266 0.000 2.188 159 N HA -0.102 4.639 4.740 0.001 0.000 0.184 159 N C 1.078 176.303 175.510 -0.475 0.000 1.018 159 N CA 1.019 53.854 53.050 -0.358 0.000 0.858 159 N CB 0.257 38.610 38.487 -0.224 0.000 0.989 159 N HN 0.295 nan 8.380 nan 0.000 0.426 160 I N -0.741 119.423 120.570 -0.678 0.000 2.927 160 I HA -0.052 4.119 4.170 0.001 0.000 0.268 160 I C 0.695 176.381 176.117 -0.719 0.000 1.153 160 I CA 1.021 61.800 61.300 -0.870 0.000 1.459 160 I CB -0.712 36.380 38.000 -1.513 0.000 1.149 160 I HN 0.114 nan 8.210 nan 0.000 0.443 161 Y N 0.917 121.066 120.300 -0.251 0.000 2.467 161 Y HA 0.475 5.026 4.550 0.001 0.000 0.250 161 Y C 1.798 177.624 175.900 -0.123 0.000 1.155 161 Y CA -0.208 57.802 58.100 -0.150 0.000 1.249 161 Y CB -0.351 38.050 38.460 -0.098 0.000 1.146 161 Y HN 0.289 nan 8.280 nan 0.000 0.524 162 G N 0.628 109.352 108.800 -0.126 0.000 2.179 162 G HA2 -0.285 3.676 3.960 0.001 0.000 0.257 162 G HA3 -0.285 3.676 3.960 0.001 0.000 0.257 162 G C 0.010 174.877 174.900 -0.056 0.000 1.010 162 G CA 0.287 45.270 45.100 -0.194 0.000 0.736 162 G HN 0.146 nan 8.290 nan 0.000 0.513 163 V N 0.864 120.823 119.914 0.074 0.000 2.572 163 V HA 0.252 4.373 4.120 0.001 0.000 0.291 163 V C 0.739 176.970 176.094 0.228 0.000 1.039 163 V CA 0.186 62.587 62.300 0.169 0.000 1.055 163 V CB 1.592 33.576 31.823 0.267 0.000 0.969 163 V HN 0.370 nan 8.190 nan 0.000 0.482 164 D N 4.529 125.029 120.400 0.166 0.000 2.483 164 D HA 0.201 4.842 4.640 0.001 0.000 0.220 164 D C -0.559 175.802 176.300 0.102 0.000 1.173 164 D CA 0.177 54.277 54.000 0.166 0.000 0.964 164 D CB 0.948 41.810 40.800 0.103 0.000 1.046 164 D HN 0.318 nan 8.370 nan 0.000 0.517 165 V N 4.804 124.787 119.914 0.116 0.000 2.495 165 V HA 0.598 4.718 4.120 0.001 0.000 0.298 165 V C -0.827 175.284 176.094 0.028 0.000 1.031 165 V CA -0.689 61.637 62.300 0.043 0.000 0.871 165 V CB 1.346 33.190 31.823 0.034 0.000 0.988 165 V HN 0.376 nan 8.190 nan 0.000 0.432 166 R N 4.256 124.744 120.500 -0.021 0.000 2.670 166 R HA 0.794 5.135 4.340 0.001 0.000 0.289 166 R C -1.003 175.217 176.300 -0.133 0.000 0.965 166 R CA -0.527 55.556 56.100 -0.028 0.000 0.899 166 R CB 2.145 32.432 30.300 -0.023 0.000 1.173 166 R HN 0.719 nan 8.270 nan 0.000 0.456 167 S N 2.351 117.987 115.700 -0.107 0.000 2.579 167 S HA 0.738 5.209 4.470 0.001 0.000 0.272 167 S C -1.296 173.227 174.600 -0.130 0.000 1.141 167 S CA -0.829 57.204 58.200 -0.278 0.000 0.843 167 S CB 1.222 64.312 63.200 -0.183 0.000 1.122 167 S HN 0.592 nan 8.310 nan 0.000 0.468 168 I N 0.125 120.515 120.570 -0.300 0.000 2.722 168 I HA 0.614 4.785 4.170 0.001 0.000 0.295 168 I C -0.821 175.039 176.117 -0.428 0.000 1.161 168 I CA -1.123 60.048 61.300 -0.215 0.000 1.032 168 I CB 2.166 40.072 38.000 -0.156 0.000 1.244 168 I HN 0.519 nan 8.210 nan 0.000 0.421 169 R N 4.509 124.860 120.500 -0.248 0.000 2.608 169 R HA 0.326 4.667 4.340 0.001 0.000 0.277 169 R C -1.259 174.973 176.300 -0.114 0.000 1.341 169 R CA -0.526 55.428 56.100 -0.242 0.000 1.199 169 R CB -0.160 30.041 30.300 -0.166 0.000 1.156 169 R HN 0.441 nan 8.270 nan 0.000 0.558 170 Y N 3.378 123.620 120.300 -0.095 0.000 2.712 170 Y HA -0.001 4.550 4.550 0.002 0.000 0.333 170 Y C -1.393 174.483 175.900 -0.040 0.000 1.225 170 Y CA -1.637 56.433 58.100 -0.050 0.000 1.499 170 Y CB -0.201 38.237 38.460 -0.036 0.000 1.288 170 Y HN 0.424 nan 8.280 nan 0.000 0.575 171 P HA 0.167 nan 4.420 nan 0.000 0.312 171 P C -0.085 177.274 177.300 0.098 0.000 1.308 171 P CA -0.563 62.593 63.100 0.094 0.000 0.743 171 P CB 0.641 32.395 31.700 0.090 0.000 1.364 172 G N 0.199 109.056 108.800 0.095 0.000 2.343 172 G HA2 0.354 4.314 3.960 0.001 0.000 0.254 172 G HA3 0.354 4.314 3.960 0.001 0.000 0.254 172 G C -0.066 174.876 174.900 0.070 0.000 1.277 172 G CA -0.320 44.847 45.100 0.111 0.000 0.909 172 G HN 0.272 nan 8.290 nan 0.000 0.502 173 L N 2.366 123.610 121.223 0.035 0.000 2.325 173 L HA 0.525 4.866 4.340 0.001 0.000 0.279 173 L C 0.042 176.922 176.870 0.018 0.000 1.054 173 L CA -0.679 54.153 54.840 -0.012 0.000 0.804 173 L CB 1.643 43.615 42.059 -0.144 0.000 1.200 173 L HN 0.330 nan 8.230 nan 0.000 0.436 174 I N 2.106 122.709 120.570 0.055 0.000 2.436 174 I HA 0.417 4.588 4.170 0.001 0.000 0.289 174 I C -0.150 175.988 176.117 0.035 0.000 1.010 174 I CA -0.059 61.303 61.300 0.103 0.000 1.098 174 I CB 2.002 40.134 38.000 0.221 0.000 1.266 174 I HN 0.694 nan 8.210 nan 0.000 0.434 175 S N 4.889 120.564 115.700 -0.041 0.000 2.651 175 S HA 0.504 4.975 4.470 0.001 0.000 0.279 175 S C -0.215 174.321 174.600 -0.107 0.000 1.148 175 S CA -0.847 57.216 58.200 -0.229 0.000 0.837 175 S CB 1.723 64.675 63.200 -0.414 0.000 1.138 175 S HN 0.862 nan 8.310 nan 0.000 0.478 176 W N 0.284 121.494 121.300 -0.149 0.000 2.865 176 W HA 0.216 4.876 4.660 -0.001 0.000 0.300 176 W C 1.141 177.625 176.519 -0.058 0.000 1.096 176 W CA 0.400 57.679 57.345 -0.111 0.000 1.524 176 W CB -1.031 28.283 29.460 -0.244 0.000 0.991 176 W HN 0.763 nan 8.180 nan 0.000 0.571 177 S N 1.257 116.449 115.700 -0.847 0.000 2.406 177 S HA 0.092 4.563 4.470 0.001 0.000 0.224 177 S C 0.689 175.149 174.600 -0.232 0.000 1.030 177 S CA 0.981 58.803 58.200 -0.630 0.000 0.958 177 S CB -0.516 62.014 63.200 -1.116 0.000 0.811 177 S HN 0.018 nan 8.310 nan 0.000 0.489 178 T N 2.987 117.405 114.554 -0.228 0.000 2.933 178 T HA 0.591 4.942 4.350 0.001 0.000 0.305 178 T C -3.123 171.511 174.700 -0.110 0.000 1.092 178 T CA -1.282 60.738 62.100 -0.134 0.000 1.008 178 T CB 1.982 70.757 68.868 -0.154 0.000 1.102 178 T HN -0.019 nan 8.240 nan 0.000 0.469 179 P HA 0.237 nan 4.420 nan 0.000 0.269 179 P C -2.303 174.943 177.300 -0.089 0.000 1.215 179 P CA -1.060 61.960 63.100 -0.134 0.000 0.780 179 P CB -0.201 31.407 31.700 -0.154 0.000 0.898 180 P HA 0.041 nan 4.420 nan 0.000 0.272 180 P C 0.505 177.789 177.300 -0.026 0.000 1.240 180 P CA 0.033 63.114 63.100 -0.033 0.000 0.791 180 P CB 0.527 32.231 31.700 0.008 0.000 0.978 181 G N -0.637 108.153 108.800 -0.015 0.000 3.233 181 G HA2 0.373 4.334 3.960 0.001 0.000 0.227 181 G HA3 0.373 4.334 3.960 0.001 0.000 0.227 181 G C 0.793 175.687 174.900 -0.009 0.000 1.175 181 G CA 0.067 45.161 45.100 -0.010 0.000 0.781 181 G HN 0.936 nan 8.290 nan 0.000 0.542 182 G N -1.057 107.739 108.800 -0.007 0.000 2.327 182 G HA2 0.187 4.147 3.960 0.001 0.000 0.159 182 G HA3 0.187 4.147 3.960 0.001 0.000 0.159 182 G C 0.523 175.408 174.900 -0.026 0.000 1.056 182 G CA -0.130 44.961 45.100 -0.015 0.000 0.751 182 G HN 0.825 nan 8.290 nan 0.000 0.488 183 G N -1.112 107.693 108.800 0.009 0.000 2.543 183 G HA2 0.571 4.532 3.960 0.001 0.000 0.290 183 G HA3 0.571 4.532 3.960 0.001 0.000 0.290 183 G C 0.943 175.900 174.900 0.094 0.000 1.310 183 G CA 0.691 45.815 45.100 0.040 0.000 1.025 183 G HN 0.424 nan 8.290 nan 0.000 0.502 184 T N -0.503 114.162 114.554 0.186 0.000 3.057 184 T HA 0.009 4.360 4.350 0.001 0.000 0.254 184 T C 2.311 177.265 174.700 0.423 0.000 1.094 184 T CA 1.352 63.556 62.100 0.174 0.000 1.088 184 T CB -0.054 68.746 68.868 -0.112 0.000 0.934 184 T HN 0.639 nan 8.240 nan 0.000 0.497 185 T N -0.595 114.199 114.554 0.400 0.000 3.144 185 T HA 0.082 4.433 4.350 0.001 0.000 0.249 185 T C 0.937 175.805 174.700 0.279 0.000 1.089 185 T CA -0.049 62.272 62.100 0.367 0.000 0.989 185 T CB -0.159 68.875 68.868 0.275 0.000 0.992 185 T HN 0.033 nan 8.240 nan 0.000 0.540 186 D N 1.662 122.292 120.400 0.383 0.000 2.311 186 D HA -0.102 4.539 4.640 0.001 0.000 0.212 186 D C 1.483 177.967 176.300 0.306 0.000 0.972 186 D CA 0.939 55.124 54.000 0.309 0.000 0.887 186 D CB -0.488 40.491 40.800 0.298 0.000 0.915 186 D HN 0.796 nan 8.370 nan 0.000 0.497 187 Y N 0.133 120.582 120.300 0.249 0.000 2.333 187 Y HA -0.002 4.549 4.550 0.001 0.000 0.290 187 Y C 2.060 178.000 175.900 0.067 0.000 1.144 187 Y CA 0.950 59.061 58.100 0.018 0.000 1.228 187 Y CB -0.583 37.572 38.460 -0.508 0.000 0.985 187 Y HN -0.068 nan 8.280 nan 0.000 0.542 188 A N 0.266 122.550 122.820 -0.894 0.000 2.172 188 A HA 0.024 4.345 4.320 0.001 0.000 0.216 188 A C 2.042 179.622 177.584 -0.007 0.000 1.154 188 A CA 1.604 53.291 52.037 -0.583 0.000 0.701 188 A CB -0.848 17.963 19.000 -0.315 0.000 0.789 188 A HN 0.416 nan 8.150 nan 0.000 0.465 189 V N -0.731 119.216 119.914 0.056 0.000 2.690 189 V HA -0.052 4.069 4.120 0.001 0.000 0.240 189 V C 1.858 178.111 176.094 0.265 0.000 1.078 189 V CA 1.269 63.712 62.300 0.240 0.000 1.102 189 V CB -0.445 31.474 31.823 0.161 0.000 0.800 189 V HN 0.363 nan 8.190 nan 0.000 0.479 190 D N 0.471 120.921 120.400 0.083 0.000 2.149 190 D HA -0.184 4.457 4.640 0.001 0.000 0.198 190 D C 1.970 178.073 176.300 -0.328 0.000 0.990 190 D CA 1.415 55.406 54.000 -0.017 0.000 0.839 190 D CB -0.204 40.636 40.800 0.067 0.000 0.948 190 D HN 0.407 nan 8.370 nan 0.000 0.460 191 I N -0.313 119.869 120.570 -0.646 0.000 2.335 191 I HA -0.317 3.854 4.170 0.001 0.000 0.251 191 I C 1.736 177.517 176.117 -0.561 0.000 1.129 191 I CA 1.107 61.870 61.300 -0.896 0.000 1.402 191 I CB 0.008 37.674 38.000 -0.558 0.000 1.069 191 I HN -0.135 nan 8.210 nan 0.000 0.424 192 F N -0.096 119.702 119.950 -0.253 0.000 2.128 192 F HA -0.184 4.344 4.527 0.001 0.000 0.295 192 F C 2.174 177.846 175.800 -0.213 0.000 1.100 192 F CA 1.594 59.439 58.000 -0.258 0.000 1.260 192 F CB -0.994 37.876 39.000 -0.217 0.000 1.009 192 F HN 0.009 nan 8.300 nan 0.000 0.476 193 Y N 0.441 120.764 120.300 0.037 0.000 2.207 193 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 193 Y C 2.269 178.167 175.900 -0.003 0.000 1.156 193 Y CA 1.218 59.331 58.100 0.022 0.000 1.182 193 Y CB -0.488 37.992 38.460 0.033 0.000 0.979 193 Y HN -0.137 nan 8.280 nan 0.000 0.521 194 K N -0.378 120.089 120.400 0.111 0.000 2.167 194 K HA 0.071 4.392 4.320 0.001 0.000 0.203 194 K C 2.285 178.949 176.600 0.107 0.000 1.052 194 K CA 0.957 57.323 56.287 0.133 0.000 0.956 194 K CB -0.689 31.942 32.500 0.219 0.000 0.735 194 K HN 0.278 nan 8.250 nan 0.000 0.451 195 A N 1.377 124.149 122.820 -0.080 0.000 1.898 195 A HA -0.082 4.239 4.320 0.001 0.000 0.216 195 A C 2.237 179.762 177.584 -0.099 0.000 1.181 195 A CA 1.146 53.031 52.037 -0.254 0.000 0.620 195 A CB -0.462 17.927 19.000 -1.020 0.000 0.819 195 A HN 0.170 nan 8.150 nan 0.000 0.442 196 I N -0.807 119.709 120.570 -0.089 0.000 2.333 196 I HA -0.149 4.022 4.170 0.001 0.000 0.246 196 I C 2.898 179.021 176.117 0.009 0.000 1.106 196 I CA 0.918 62.190 61.300 -0.046 0.000 1.411 196 I CB -0.271 37.683 38.000 -0.077 0.000 1.082 196 I HN 0.347 nan 8.210 nan 0.000 0.420 197 A N 0.334 123.179 122.820 0.042 0.000 1.874 197 A HA -0.130 4.191 4.320 0.001 0.000 0.214 197 A C 1.721 179.352 177.584 0.079 0.000 1.189 197 A CA 1.594 53.672 52.037 0.068 0.000 0.615 197 A CB -0.216 18.845 19.000 0.102 0.000 0.830 197 A HN 0.346 nan 8.150 nan 0.000 0.443 198 D N -1.996 118.467 120.400 0.105 0.000 2.441 198 D HA 0.172 4.813 4.640 0.001 0.000 0.210 198 D C -0.148 176.233 176.300 0.136 0.000 1.102 198 D CA 0.197 54.265 54.000 0.113 0.000 0.840 198 D CB 0.465 41.340 40.800 0.126 0.000 0.990 198 D HN 0.157 nan 8.370 nan 0.000 0.505 199 K N 0.497 121.000 120.400 0.172 0.000 3.274 199 K HA -0.216 4.104 4.320 0.001 0.000 0.300 199 K C -0.250 176.562 176.600 0.352 0.000 1.230 199 K CA 0.981 57.420 56.287 0.255 0.000 0.884 199 K CB -1.686 30.908 32.500 0.157 0.000 1.242 199 K HN 0.511 nan 8.250 nan 0.000 0.467 200 K N -1.542 119.064 120.400 0.342 0.000 2.551 200 K HA 0.609 4.930 4.320 0.001 0.000 0.269 200 K C -1.418 175.396 176.600 0.357 0.000 0.949 200 K CA -1.192 55.219 56.287 0.207 0.000 0.849 200 K CB 2.029 34.567 32.500 0.062 0.000 1.411 200 K HN 0.030 nan 8.250 nan 0.000 0.432 201 Y N 0.509 120.845 120.300 0.060 0.000 2.513 201 Y HA 0.288 4.839 4.550 0.001 0.000 0.340 201 Y C -1.587 174.273 175.900 -0.068 0.000 1.055 201 Y CA -0.664 57.488 58.100 0.087 0.000 1.020 201 Y CB 2.603 41.221 38.460 0.262 0.000 1.301 201 Y HN 0.745 nan 8.280 nan 0.000 0.453 202 E N 5.404 125.209 120.200 -0.659 0.000 2.063 202 E HA 0.237 4.588 4.350 0.001 0.000 0.265 202 E C -1.257 174.681 176.600 -1.104 0.000 0.919 202 E CA -0.597 55.406 56.400 -0.661 0.000 0.756 202 E CB 1.263 30.794 29.700 -0.282 0.000 1.120 202 E HN 0.562 nan 8.360 nan 0.000 0.414 203 C N 4.114 122.779 119.300 -1.058 0.000 2.593 203 C HA 0.194 4.655 4.460 0.001 0.000 0.409 203 C C 1.223 176.038 174.990 -0.293 0.000 1.304 203 C CA -0.572 58.004 59.018 -0.738 0.000 2.007 203 C CB -0.914 26.563 27.740 -0.438 0.000 2.614 203 C HN 0.844 nan 8.230 nan 0.000 0.585 204 F N 4.415 124.303 119.950 -0.103 0.000 2.731 204 F HA 0.560 5.087 4.527 0.001 0.000 0.304 204 F C -0.280 175.461 175.800 -0.098 0.000 1.133 204 F CA -0.516 57.437 58.000 -0.079 0.000 1.380 204 F CB -0.596 38.375 39.000 -0.048 0.000 1.079 204 F HN 0.244 nan 8.300 nan 0.000 0.550 205 L N 0.729 121.807 121.223 -0.241 0.000 2.388 205 L HA 0.480 4.821 4.340 0.001 0.000 0.264 205 L C 0.026 176.813 176.870 -0.138 0.000 0.998 205 L CA -1.226 53.480 54.840 -0.223 0.000 0.817 205 L CB 2.144 43.911 42.059 -0.486 0.000 1.338 205 L HN 0.185 nan 8.230 nan 0.000 0.414 206 S N 0.086 115.701 115.700 -0.142 0.000 2.572 206 S HA 0.113 4.584 4.470 0.001 0.000 0.279 206 S C 1.353 175.699 174.600 -0.423 0.000 1.341 206 S CA 0.080 58.147 58.200 -0.222 0.000 1.043 206 S CB 0.697 63.794 63.200 -0.172 0.000 0.887 206 S HN 0.770 nan 8.310 nan 0.000 0.516 207 S N 0.964 116.116 115.700 -0.913 0.000 2.407 207 S HA -0.181 4.290 4.470 0.001 0.000 0.235 207 S C 0.884 175.264 174.600 -0.366 0.000 1.036 207 S CA 1.228 58.849 58.200 -0.965 0.000 1.013 207 S CB -0.571 61.899 63.200 -1.217 0.000 0.820 207 S HN 0.789 nan 8.310 nan 0.000 0.476 208 E N 1.284 121.328 120.200 -0.259 0.000 2.437 208 E HA 0.185 4.535 4.350 0.001 0.000 0.195 208 E C -0.445 176.109 176.600 -0.077 0.000 1.029 208 E CA 0.014 56.340 56.400 -0.124 0.000 0.948 208 E CB 0.089 29.728 29.700 -0.101 0.000 1.082 208 E HN 0.439 nan 8.360 nan 0.000 0.456 209 T N 2.106 116.600 114.554 -0.099 0.000 2.978 209 T HA 0.061 4.412 4.350 0.001 0.000 0.278 209 T C 0.390 175.090 174.700 0.001 0.000 0.945 209 T CA 0.027 62.090 62.100 -0.060 0.000 1.070 209 T CB 0.153 68.957 68.868 -0.106 0.000 0.948 209 T HN -0.006 nan 8.240 nan 0.000 0.617 210 K N 4.783 125.196 120.400 0.022 0.000 2.339 210 K HA 0.391 4.712 4.320 0.001 0.000 0.286 210 K C -0.282 176.339 176.600 0.036 0.000 1.050 210 K CA 0.008 56.320 56.287 0.041 0.000 0.956 210 K CB 0.367 32.893 32.500 0.043 0.000 0.990 210 K HN 0.500 nan 8.250 nan 0.000 0.475 211 M N 4.774 124.369 119.600 -0.009 0.000 2.593 211 M HA 0.377 4.858 4.480 0.001 0.000 0.290 211 M C -2.481 173.762 176.300 -0.095 0.000 1.244 211 M CA -2.381 52.927 55.300 0.014 0.000 0.857 211 M CB 2.393 35.051 32.600 0.098 0.000 1.738 211 M HN 0.372 nan 8.290 nan 0.000 0.461 212 P HA 0.337 nan 4.420 nan 0.000 0.287 212 P C -1.194 176.074 177.300 -0.055 0.000 1.294 212 P CA -0.009 63.073 63.100 -0.029 0.000 0.776 212 P CB 0.576 32.295 31.700 0.031 0.000 0.889 213 M N 3.081 122.619 119.600 -0.104 0.000 2.658 213 M HA 0.623 5.104 4.480 0.001 0.000 0.295 213 M C -0.610 175.743 176.300 0.088 0.000 1.248 213 M CA -0.621 54.649 55.300 -0.050 0.000 0.843 213 M CB 2.512 34.970 32.600 -0.237 0.000 1.749 213 M HN 0.351 nan 8.290 nan 0.000 0.464 214 M N 0.886 120.573 119.600 0.145 0.000 2.365 214 M HA 0.376 4.857 4.480 0.001 0.000 0.288 214 M C -2.080 174.356 176.300 0.227 0.000 1.152 214 M CA -0.558 54.865 55.300 0.204 0.000 0.948 214 M CB 2.869 35.582 32.600 0.190 0.000 1.729 214 M HN 0.746 nan 8.290 nan 0.000 0.487 215 Y N 3.441 123.792 120.300 0.085 0.000 2.411 215 Y HA 0.035 4.586 4.550 0.001 0.000 0.333 215 Y C 1.132 176.980 175.900 -0.087 0.000 1.186 215 Y CA -0.557 57.511 58.100 -0.054 0.000 1.381 215 Y CB 1.282 39.616 38.460 -0.210 0.000 1.273 215 Y HN 0.943 nan 8.280 nan 0.000 0.546 216 M N 3.011 122.350 119.600 -0.435 0.000 2.144 216 M HA -0.235 4.246 4.480 0.001 0.000 0.260 216 M C 1.152 177.210 176.300 -0.404 0.000 1.067 216 M CA 1.947 56.976 55.300 -0.451 0.000 1.095 216 M CB -0.495 31.774 32.600 -0.553 0.000 1.365 216 M HN 0.774 nan 8.290 nan 0.000 0.406 217 D N 0.296 120.340 120.400 -0.594 0.000 2.123 217 D HA -0.180 4.461 4.640 0.001 0.000 0.196 217 D C 1.677 178.010 176.300 0.054 0.000 0.992 217 D CA 1.581 55.431 54.000 -0.251 0.000 0.833 217 D CB -0.421 40.243 40.800 -0.227 0.000 0.954 217 D HN 0.433 nan 8.370 nan 0.000 0.455 218 D N -0.204 120.310 120.400 0.189 0.000 2.117 218 D HA -0.042 4.599 4.640 0.001 0.000 0.198 218 D C 2.024 178.524 176.300 0.332 0.000 0.982 218 D CA 1.192 55.469 54.000 0.461 0.000 0.828 218 D CB -0.284 40.890 40.800 0.624 0.000 0.967 218 D HN 0.141 nan 8.370 nan 0.000 0.464 219 A N 1.081 123.968 122.820 0.111 0.000 1.933 219 A HA -0.155 4.166 4.320 0.001 0.000 0.218 219 A C 2.159 179.728 177.584 -0.025 0.000 1.175 219 A CA 0.902 52.932 52.037 -0.011 0.000 0.628 219 A CB -0.434 18.416 19.000 -0.251 0.000 0.814 219 A HN 0.135 nan 8.150 nan 0.000 0.444 220 I N 0.381 120.914 120.570 -0.061 0.000 2.202 220 I HA -0.163 4.007 4.170 0.001 0.000 0.242 220 I C 1.798 177.917 176.117 0.003 0.000 1.091 220 I CA 1.444 62.700 61.300 -0.074 0.000 1.368 220 I CB -1.579 36.355 38.000 -0.110 0.000 1.058 220 I HN 0.255 nan 8.210 nan 0.000 0.410 221 D N 1.294 121.761 120.400 0.111 0.000 2.123 221 D HA -0.141 4.499 4.640 0.001 0.000 0.196 221 D C 2.283 178.725 176.300 0.237 0.000 0.992 221 D CA 1.665 55.790 54.000 0.210 0.000 0.833 221 D CB -0.100 40.913 40.800 0.354 0.000 0.954 221 D HN 0.298 nan 8.370 nan 0.000 0.455 222 A N 0.224 123.144 122.820 0.166 0.000 1.902 222 A HA -0.181 4.139 4.320 0.001 0.000 0.217 222 A C 2.379 179.909 177.584 -0.091 0.000 1.181 222 A CA 2.245 54.268 52.037 -0.023 0.000 0.623 222 A CB -0.960 17.689 19.000 -0.585 0.000 0.818 222 A HN 0.234 nan 8.150 nan 0.000 0.443 223 T N 0.384 114.853 114.554 -0.142 0.000 2.674 223 T HA -0.111 4.240 4.350 0.001 0.000 0.265 223 T C 1.815 176.335 174.700 -0.301 0.000 1.039 223 T CA 1.634 63.492 62.100 -0.403 0.000 1.150 223 T CB -0.416 68.177 68.868 -0.458 0.000 0.864 223 T HN 0.426 nan 8.240 nan 0.000 0.427 224 I N 1.360 121.861 120.570 -0.115 0.000 2.315 224 I HA -0.155 4.016 4.170 0.001 0.000 0.248 224 I C 2.371 178.492 176.117 0.008 0.000 1.117 224 I CA 0.868 62.166 61.300 -0.003 0.000 1.404 224 I CB -0.376 37.640 38.000 0.026 0.000 1.071 224 I HN 0.160 nan 8.210 nan 0.000 0.419 225 N N 1.063 119.778 118.700 0.026 0.000 2.142 225 N HA -0.150 4.591 4.740 0.001 0.000 0.186 225 N C 1.913 177.348 175.510 -0.125 0.000 1.023 225 N CA 1.233 54.332 53.050 0.081 0.000 0.852 225 N CB -0.316 38.364 38.487 0.323 0.000 0.998 225 N HN 0.359 nan 8.380 nan 0.000 0.424 226 I N 0.274 120.522 120.570 -0.538 0.000 2.493 226 I HA -0.162 4.009 4.170 0.001 0.000 0.254 226 I C 1.573 177.433 176.117 -0.430 0.000 1.160 226 I CA 0.915 61.629 61.300 -0.977 0.000 1.445 226 I CB 0.124 37.248 38.000 -1.460 0.000 1.086 226 I HN 0.037 nan 8.210 nan 0.000 0.433 227 M N -0.010 119.448 119.600 -0.236 0.000 2.349 227 M HA -0.108 4.373 4.480 0.001 0.000 0.266 227 M C 2.021 178.303 176.300 -0.031 0.000 1.076 227 M CA 1.421 56.658 55.300 -0.105 0.000 1.126 227 M CB -0.725 31.850 32.600 -0.042 0.000 1.392 227 M HN 0.152 nan 8.290 nan 0.000 0.440 228 K N 0.148 120.551 120.400 0.006 0.000 2.305 228 K HA 0.166 4.487 4.320 0.001 0.000 0.199 228 K C 0.763 177.391 176.600 0.047 0.000 1.047 228 K CA 0.099 56.425 56.287 0.066 0.000 0.976 228 K CB 0.090 32.658 32.500 0.113 0.000 0.765 228 K HN 0.203 nan 8.250 nan 0.000 0.474 229 A N 3.404 126.232 122.820 0.013 0.000 2.483 229 A HA 0.116 4.437 4.320 0.001 0.000 0.238 229 A C -2.158 175.451 177.584 0.042 0.000 1.070 229 A CA -1.036 51.026 52.037 0.042 0.000 0.770 229 A CB -0.322 18.698 19.000 0.034 0.000 1.008 229 A HN 0.038 nan 8.150 nan 0.000 0.497 230 P HA -0.003 nan 4.420 nan 0.000 0.269 230 P C 1.077 178.419 177.300 0.069 0.000 1.209 230 P CA -0.197 62.942 63.100 0.064 0.000 0.776 230 P CB 0.900 32.642 31.700 0.070 0.000 0.876 231 V N 2.551 122.508 119.914 0.072 0.000 2.453 231 V HA -0.243 3.877 4.120 0.001 0.000 0.252 231 V C 2.299 178.467 176.094 0.123 0.000 1.068 231 V CA 2.476 64.833 62.300 0.094 0.000 1.070 231 V CB -1.003 30.880 31.823 0.099 0.000 0.664 231 V HN 0.698 nan 8.190 nan 0.000 0.461 232 E N -0.316 119.950 120.200 0.110 0.000 2.347 232 E HA -0.242 4.109 4.350 0.001 0.000 0.196 232 E C 1.834 178.512 176.600 0.130 0.000 1.008 232 E CA 1.084 57.557 56.400 0.121 0.000 0.852 232 E CB -0.351 29.408 29.700 0.098 0.000 0.783 232 E HN 0.607 nan 8.360 nan 0.000 0.505 233 K N 0.361 120.838 120.400 0.128 0.000 2.418 233 K HA 0.128 4.449 4.320 0.001 0.000 0.195 233 K C 0.374 177.086 176.600 0.188 0.000 1.035 233 K CA 0.027 56.407 56.287 0.155 0.000 1.003 233 K CB 0.389 32.986 32.500 0.162 0.000 0.793 233 K HN 0.100 nan 8.250 nan 0.000 0.494 234 I N 2.387 123.045 120.570 0.147 0.000 2.278 234 I HA 0.033 4.204 4.170 0.001 0.000 0.296 234 I C 0.786 176.917 176.117 0.024 0.000 1.121 234 I CA 0.512 61.891 61.300 0.131 0.000 1.267 234 I CB 0.566 38.603 38.000 0.062 0.000 1.447 234 I HN 0.028 nan 8.210 nan 0.000 0.509 235 K N 4.711 125.167 120.400 0.093 0.000 2.356 235 K HA 0.319 4.639 4.320 0.001 0.000 0.195 235 K C 0.481 176.877 176.600 -0.340 0.000 1.037 235 K CA 0.561 56.825 56.287 -0.038 0.000 1.014 235 K CB 0.742 33.316 32.500 0.123 0.000 0.815 235 K HN 0.405 nan 8.250 nan 0.000 0.507 236 I N 1.811 122.085 120.570 -0.494 0.000 2.339 236 I HA 0.115 4.286 4.170 0.001 0.000 0.290 236 I C 0.452 176.115 176.117 -0.757 0.000 0.994 236 I CA -0.564 60.334 61.300 -0.671 0.000 1.191 236 I CB 1.213 38.590 38.000 -1.039 0.000 1.343 236 I HN 0.152 nan 8.210 nan 0.000 0.458 237 H N 3.809 122.755 119.070 -0.206 0.000 2.594 237 H HA 0.131 4.688 4.556 0.001 0.000 0.279 237 H C 1.307 176.570 175.328 -0.107 0.000 1.042 237 H CA 0.198 56.123 56.048 -0.204 0.000 1.177 237 H CB 0.551 30.128 29.762 -0.308 0.000 1.524 237 H HN 0.654 nan 8.280 nan 0.000 0.537 238 S N -0.312 115.345 115.700 -0.071 0.000 2.460 238 S HA 0.169 4.640 4.470 0.001 0.000 0.185 238 S C 0.841 175.398 174.600 -0.070 0.000 0.908 238 S CA -0.129 58.047 58.200 -0.040 0.000 0.894 238 S CB 0.846 64.008 63.200 -0.064 0.000 0.855 238 S HN 0.124 nan 8.310 nan 0.000 0.574 239 S N -0.912 114.685 115.700 -0.172 0.000 2.556 239 S HA 0.543 5.013 4.470 0.001 0.000 0.280 239 S C -2.292 172.189 174.600 -0.199 0.000 1.141 239 S CA -0.733 57.374 58.200 -0.156 0.000 0.883 239 S CB 0.588 63.699 63.200 -0.149 0.000 1.103 239 S HN 0.377 nan 8.310 nan 0.000 0.453 240 Y N 2.762 123.016 120.300 -0.077 0.000 2.304 240 Y HA 0.394 4.945 4.550 0.001 0.000 0.328 240 Y C 1.063 176.947 175.900 -0.026 0.000 1.123 240 Y CA -0.092 58.003 58.100 -0.007 0.000 1.218 240 Y CB 0.720 39.285 38.460 0.175 0.000 1.207 240 Y HN 0.620 nan 8.280 nan 0.000 0.495 241 N N 2.436 121.229 118.700 0.155 0.000 2.479 241 N HA 0.249 4.990 4.740 0.001 0.000 0.257 241 N C -1.404 174.186 175.510 0.134 0.000 1.232 241 N CA -0.024 53.104 53.050 0.130 0.000 0.920 241 N CB 0.568 39.127 38.487 0.121 0.000 1.105 241 N HN 0.511 nan 8.380 nan 0.000 0.444 242 L N 1.081 122.361 121.223 0.095 0.000 2.493 242 L HA 0.759 5.100 4.340 0.001 0.000 0.265 242 L C -1.263 175.696 176.870 0.149 0.000 0.954 242 L CA -0.399 54.473 54.840 0.053 0.000 0.844 242 L CB 1.575 43.586 42.059 -0.080 0.000 1.302 242 L HN 0.618 nan 8.230 nan 0.000 0.405 243 A N 3.007 126.003 122.820 0.293 0.000 2.532 243 A HA 1.022 5.343 4.320 0.001 0.000 0.290 243 A C -0.427 177.318 177.584 0.269 0.000 1.143 243 A CA 0.263 52.440 52.037 0.234 0.000 0.728 243 A CB 1.786 20.868 19.000 0.137 0.000 1.317 243 A HN 1.296 nan 8.150 nan 0.000 0.414 244 A N -0.252 122.581 122.820 0.021 0.000 1.649 244 A HA 0.623 4.944 4.320 0.001 0.000 0.176 244 A C 0.113 177.511 177.584 -0.311 0.000 1.524 244 A CA 0.629 52.456 52.037 -0.349 0.000 1.448 244 A CB -0.040 18.972 19.000 0.020 0.000 1.334 244 A HN 0.722 nan 8.150 nan 0.000 0.693 245 M N -0.070 119.510 119.600 -0.033 0.000 2.690 245 M HA 0.698 5.179 4.480 0.001 0.000 0.302 245 M C -1.184 175.138 176.300 0.036 0.000 1.234 245 M CA -0.564 54.779 55.300 0.072 0.000 0.853 245 M CB 2.415 35.174 32.600 0.265 0.000 1.748 245 M HN 0.149 nan 8.290 nan 0.000 0.469 246 S N 1.224 116.970 115.700 0.078 0.000 2.614 246 S HA 0.853 5.324 4.470 0.001 0.000 0.275 246 S C -1.553 173.123 174.600 0.126 0.000 1.161 246 S CA -0.706 57.483 58.200 -0.018 0.000 0.969 246 S CB 1.390 64.602 63.200 0.019 0.000 1.059 246 S HN 0.602 nan 8.310 nan 0.000 0.482 247 F N -0.810 119.205 119.950 0.108 0.000 2.773 247 F HA 0.776 5.303 4.527 0.001 0.000 0.314 247 F C -0.321 175.561 175.800 0.137 0.000 1.160 247 F CA -1.054 57.012 58.000 0.110 0.000 0.920 247 F CB 0.411 39.479 39.000 0.112 0.000 1.323 247 F HN 0.449 nan 8.300 nan 0.000 0.457 248 T N -2.321 112.505 114.554 0.453 0.000 2.936 248 T HA 0.556 4.907 4.350 0.001 0.000 0.282 248 T C -2.494 172.469 174.700 0.437 0.000 1.003 248 T CA -2.150 60.135 62.100 0.308 0.000 1.005 248 T CB 1.965 70.915 68.868 0.137 0.000 1.097 248 T HN 0.403 nan 8.240 nan 0.000 0.532 249 P HA -0.023 nan 4.420 nan 0.000 0.217 249 P C 1.610 179.103 177.300 0.322 0.000 1.150 249 P CA 1.047 64.367 63.100 0.367 0.000 0.832 249 P CB -0.231 31.548 31.700 0.132 0.000 0.787 250 T N -0.299 114.368 114.554 0.188 0.000 2.720 250 T HA -0.191 4.160 4.350 0.001 0.000 0.268 250 T C 1.592 176.377 174.700 0.142 0.000 1.037 250 T CA 1.503 63.697 62.100 0.157 0.000 1.144 250 T CB -0.704 68.193 68.868 0.048 0.000 0.864 250 T HN 0.339 nan 8.240 nan 0.000 0.444 251 E N 0.341 120.623 120.200 0.137 0.000 2.072 251 E HA -0.007 4.344 4.350 0.001 0.000 0.191 251 E C 2.193 178.786 176.600 -0.011 0.000 0.985 251 E CA 0.783 57.232 56.400 0.082 0.000 0.801 251 E CB -0.198 29.574 29.700 0.120 0.000 0.750 251 E HN 0.447 nan 8.360 nan 0.000 0.452 252 I N 0.469 120.997 120.570 -0.070 0.000 2.546 252 I HA -0.178 3.993 4.170 0.001 0.000 0.255 252 I C 2.166 178.225 176.117 -0.096 0.000 1.163 252 I CA 0.741 61.886 61.300 -0.260 0.000 1.457 252 I CB 0.043 37.778 38.000 -0.441 0.000 1.092 252 I HN 0.035 nan 8.210 nan 0.000 0.434 253 A N 0.765 123.640 122.820 0.091 0.000 1.898 253 A HA -0.225 4.096 4.320 0.001 0.000 0.216 253 A C 2.006 179.706 177.584 0.194 0.000 1.181 253 A CA 2.017 54.201 52.037 0.245 0.000 0.620 253 A CB -1.014 18.185 19.000 0.332 0.000 0.819 253 A HN 0.594 nan 8.150 nan 0.000 0.442 254 N N -0.944 117.826 118.700 0.117 0.000 2.188 254 N HA -0.169 4.571 4.740 0.001 0.000 0.184 254 N C 1.801 177.350 175.510 0.065 0.000 1.018 254 N CA 1.179 54.283 53.050 0.089 0.000 0.858 254 N CB -0.068 38.457 38.487 0.062 0.000 0.989 254 N HN 0.544 nan 8.380 nan 0.000 0.426 255 E N 1.415 121.631 120.200 0.026 0.000 2.106 255 E HA -0.029 4.322 4.350 0.001 0.000 0.192 255 E C 1.737 178.394 176.600 0.096 0.000 0.984 255 E CA 0.808 57.230 56.400 0.036 0.000 0.806 255 E CB -0.042 29.644 29.700 -0.023 0.000 0.750 255 E HN 0.318 nan 8.360 nan 0.000 0.458 256 I N 0.395 120.963 120.570 -0.002 0.000 2.315 256 I HA -0.240 3.931 4.170 0.001 0.000 0.248 256 I C 2.092 178.251 176.117 0.070 0.000 1.117 256 I CA 1.029 62.291 61.300 -0.063 0.000 1.404 256 I CB -0.202 37.533 38.000 -0.442 0.000 1.071 256 I HN 0.056 nan 8.210 nan 0.000 0.419 257 K N 0.955 121.442 120.400 0.145 0.000 2.281 257 K HA -0.176 4.145 4.320 0.001 0.000 0.203 257 K C 1.943 178.596 176.600 0.089 0.000 1.046 257 K CA 1.096 57.486 56.287 0.172 0.000 0.938 257 K CB -0.065 32.539 32.500 0.172 0.000 0.737 257 K HN 0.334 nan 8.250 nan 0.000 0.458 258 K N -0.362 120.072 120.400 0.056 0.000 2.211 258 K HA -0.126 4.195 4.320 0.001 0.000 0.203 258 K C 1.570 178.072 176.600 -0.163 0.000 1.050 258 K CA 1.249 57.497 56.287 -0.066 0.000 0.945 258 K CB -0.043 32.379 32.500 -0.130 0.000 0.732 258 K HN 0.308 nan 8.250 nan 0.000 0.451 259 H N -0.762 118.304 119.070 -0.007 0.000 2.516 259 H HA 0.239 4.796 4.556 0.002 0.000 0.284 259 H C 0.203 175.523 175.328 -0.012 0.000 0.999 259 H CA 0.491 56.530 56.048 -0.016 0.000 1.303 259 H CB 0.638 30.385 29.762 -0.026 0.000 1.452 259 H HN -0.057 nan 8.280 nan 0.000 0.530 260 I N 1.474 122.112 120.570 0.114 0.000 2.668 260 I HA 0.167 4.337 4.170 0.001 0.000 0.276 260 I C -2.054 174.136 176.117 0.121 0.000 1.139 260 I CA -1.657 59.695 61.300 0.086 0.000 1.133 260 I CB 2.323 40.347 38.000 0.040 0.000 1.327 260 I HN -0.066 nan 8.210 nan 0.000 0.520 261 P HA -0.237 nan 4.420 nan 0.000 0.217 261 P C 1.290 178.643 177.300 0.088 0.000 1.151 261 P CA 1.343 64.487 63.100 0.072 0.000 0.849 261 P CB 0.137 31.859 31.700 0.038 0.000 0.787 262 E N -0.726 119.530 120.200 0.094 0.000 2.502 262 E HA -0.096 4.254 4.350 0.001 0.000 0.194 262 E C 0.326 177.000 176.600 0.123 0.000 1.062 262 E CA -0.204 56.245 56.400 0.083 0.000 0.867 262 E CB -0.954 28.785 29.700 0.065 0.000 0.888 262 E HN 0.209 nan 8.360 nan 0.000 0.510 263 F N 3.754 123.708 119.950 0.007 0.000 2.578 263 F HA 0.163 4.691 4.527 0.001 0.000 0.376 263 F C 0.131 175.933 175.800 0.003 0.000 1.085 263 F CA 0.000 58.003 58.000 0.005 0.000 1.260 263 F CB 0.646 39.644 39.000 -0.003 0.000 1.095 263 F HN -0.091 nan 8.300 nan 0.000 0.573 264 T N 5.897 120.029 114.554 -0.705 0.000 2.907 264 T HA 0.692 5.043 4.350 0.001 0.000 0.292 264 T C -0.857 173.274 174.700 -0.948 0.000 1.043 264 T CA -0.859 60.845 62.100 -0.660 0.000 1.003 264 T CB 1.840 70.533 68.868 -0.291 0.000 1.084 264 T HN 0.777 nan 8.240 nan 0.000 0.483 265 I N 1.976 122.144 120.570 -0.670 0.000 2.686 265 I HA 0.653 4.824 4.170 0.001 0.000 0.295 265 I C -0.796 174.994 176.117 -0.545 0.000 1.114 265 I CA -0.560 60.384 61.300 -0.593 0.000 1.038 265 I CB 2.242 39.933 38.000 -0.516 0.000 1.238 265 I HN 1.116 nan 8.210 nan 0.000 0.420 266 T N 2.298 116.484 114.554 -0.614 0.000 2.916 266 T HA 0.585 4.936 4.350 0.001 0.000 0.292 266 T C -1.268 172.970 174.700 -0.770 0.000 1.055 266 T CA -0.560 61.231 62.100 -0.515 0.000 1.009 266 T CB 1.463 70.175 68.868 -0.261 0.000 1.118 266 T HN 0.380 nan 8.240 nan 0.000 0.497 267 Y N 0.214 120.430 120.300 -0.140 0.000 2.328 267 Y HA 0.501 5.052 4.550 0.002 0.000 0.333 267 Y C 0.431 176.264 175.900 -0.111 0.000 0.958 267 Y CA -0.862 57.150 58.100 -0.148 0.000 1.167 267 Y CB 1.739 40.122 38.460 -0.129 0.000 1.151 267 Y HN 0.711 nan 8.280 nan 0.000 0.470 268 E N 4.750 124.944 120.200 -0.009 0.000 3.374 268 E HA 0.270 4.621 4.350 0.001 0.000 0.223 268 E C -2.718 173.904 176.600 0.036 0.000 1.210 268 E CA -2.078 54.325 56.400 0.005 0.000 0.987 268 E CB 0.889 30.574 29.700 -0.024 0.000 1.322 268 E HN 0.389 nan 8.360 nan 0.000 0.404 269 P HA -0.084 nan 4.420 nan 0.000 0.264 269 P C -0.652 176.677 177.300 0.049 0.000 1.183 269 P CA 0.411 63.540 63.100 0.048 0.000 0.763 269 P CB 0.660 32.368 31.700 0.013 0.000 0.807 270 D N 1.911 122.338 120.400 0.046 0.000 2.808 270 D HA 0.125 4.766 4.640 0.001 0.000 0.249 270 D C 0.955 177.252 176.300 -0.005 0.000 1.151 270 D CA -0.644 53.378 54.000 0.037 0.000 1.089 270 D CB -0.472 40.356 40.800 0.046 0.000 1.295 270 D HN 0.289 nan 8.370 nan 0.000 0.631 271 F N -0.022 119.914 119.950 -0.024 0.000 2.287 271 F HA 0.023 4.550 4.527 0.001 0.000 0.301 271 F C 1.874 177.644 175.800 -0.050 0.000 1.069 271 F CA 0.866 58.844 58.000 -0.036 0.000 1.372 271 F CB -0.385 38.589 39.000 -0.043 0.000 1.056 271 F HN 0.032 nan 8.300 nan 0.000 0.523 272 R N 0.183 120.117 120.500 -0.943 0.000 2.189 272 R HA -0.148 4.193 4.340 0.001 0.000 0.223 272 R C 2.148 178.279 176.300 -0.282 0.000 1.092 272 R CA 1.145 56.812 56.100 -0.722 0.000 0.989 272 R CB -0.426 29.429 30.300 -0.741 0.000 0.876 272 R HN 0.392 nan 8.270 nan 0.000 0.457 273 Q N 1.433 121.139 119.800 -0.157 0.000 2.119 273 Q HA -0.122 4.219 4.340 0.001 0.000 0.201 273 Q C 1.383 177.313 176.000 -0.117 0.000 0.972 273 Q CA 1.653 57.397 55.803 -0.098 0.000 0.847 273 Q CB 0.166 28.874 28.738 -0.049 0.000 0.903 273 Q HN 0.152 nan 8.270 nan 0.000 0.433 274 K N -0.272 120.075 120.400 -0.088 0.000 2.148 274 K HA -0.073 4.248 4.320 0.001 0.000 0.204 274 K C 1.998 178.520 176.600 -0.131 0.000 1.050 274 K CA 1.273 57.523 56.287 -0.062 0.000 0.942 274 K CB -0.081 32.424 32.500 0.009 0.000 0.724 274 K HN 0.309 nan 8.250 nan 0.000 0.446 275 I N 0.949 121.383 120.570 -0.226 0.000 2.193 275 I HA -0.224 3.947 4.170 0.001 0.000 0.240 275 I C 2.566 178.207 176.117 -0.793 0.000 1.084 275 I CA 0.953 61.991 61.300 -0.436 0.000 1.365 275 I CB -0.453 37.265 38.000 -0.470 0.000 1.064 275 I HN 0.093 nan 8.210 nan 0.000 0.410 276 A N 0.605 123.040 122.820 -0.642 0.000 1.908 276 A HA -0.265 4.056 4.320 0.001 0.000 0.218 276 A C 1.884 179.337 177.584 -0.218 0.000 1.181 276 A CA 2.184 53.931 52.037 -0.483 0.000 0.627 276 A CB -0.676 18.197 19.000 -0.211 0.000 0.818 276 A HN 0.375 nan 8.150 nan 0.000 0.445 277 D N -0.159 120.147 120.400 -0.156 0.000 2.263 277 D HA -0.093 4.548 4.640 0.001 0.000 0.208 277 D C 2.095 178.398 176.300 0.005 0.000 0.971 277 D CA 1.489 55.459 54.000 -0.050 0.000 0.867 277 D CB -0.179 40.597 40.800 -0.040 0.000 0.929 277 D HN 0.614 nan 8.370 nan 0.000 0.492 278 S N -1.189 114.495 115.700 -0.027 0.000 2.575 278 S HA 0.014 4.485 4.470 0.001 0.000 0.215 278 S C 0.326 175.155 174.600 0.383 0.000 0.966 278 S CA -0.524 57.752 58.200 0.127 0.000 0.911 278 S CB 0.036 63.309 63.200 0.120 0.000 0.780 278 S HN 0.038 nan 8.310 nan 0.000 0.514 279 W N 2.017 123.380 121.300 0.106 0.000 2.576 279 W HA 0.625 5.285 4.660 0.001 0.000 0.360 279 W C -2.782 173.780 176.519 0.073 0.000 1.109 279 W CA -3.066 54.356 57.345 0.129 0.000 1.237 279 W CB -0.560 28.987 29.460 0.145 0.000 1.369 279 W HN -0.048 nan 8.180 nan 0.000 0.609 280 P HA 0.194 nan 4.420 nan 0.000 0.273 280 P C 0.058 177.418 177.300 0.100 0.000 1.250 280 P CA 0.319 63.463 63.100 0.074 0.000 0.793 280 P CB 0.791 32.419 31.700 -0.120 0.000 1.011 281 A N -0.048 122.797 122.820 0.041 0.000 2.035 281 A HA 0.249 4.569 4.320 0.001 0.000 0.208 281 A C 0.563 178.157 177.584 0.017 0.000 1.206 281 A CA 1.013 53.074 52.037 0.041 0.000 0.773 281 A CB -0.425 18.594 19.000 0.031 0.000 0.878 281 A HN 0.563 nan 8.150 nan 0.000 0.469 282 S N -0.758 114.938 115.700 -0.007 0.000 2.546 282 S HA 0.744 5.214 4.470 0.001 0.000 0.274 282 S C -1.120 173.455 174.600 -0.041 0.000 1.121 282 S CA -0.705 57.489 58.200 -0.010 0.000 0.887 282 S CB 1.499 64.700 63.200 0.002 0.000 1.094 282 S HN 0.080 nan 8.310 nan 0.000 0.474 283 I N 2.135 122.693 120.570 -0.020 0.000 2.441 283 I HA 0.450 4.620 4.170 0.001 0.000 0.295 283 I C -0.646 175.475 176.117 0.006 0.000 0.994 283 I CA -0.394 60.888 61.300 -0.029 0.000 1.144 283 I CB 1.743 39.755 38.000 0.019 0.000 1.314 283 I HN 0.878 nan 8.210 nan 0.000 0.445 284 D N 4.829 125.225 120.400 -0.006 0.000 2.396 284 D HA 0.182 4.823 4.640 0.001 0.000 0.225 284 D C -0.055 176.278 176.300 0.056 0.000 1.121 284 D CA -0.260 53.755 54.000 0.025 0.000 0.853 284 D CB 0.711 41.518 40.800 0.012 0.000 1.043 284 D HN 0.452 nan 8.370 nan 0.000 0.500 285 D N 1.491 121.944 120.400 0.088 0.000 2.615 285 D HA -0.018 4.623 4.640 0.001 0.000 0.236 285 D C 1.010 177.371 176.300 0.101 0.000 1.233 285 D CA -0.272 53.801 54.000 0.121 0.000 0.829 285 D CB -0.141 40.773 40.800 0.189 0.000 1.024 285 D HN 0.203 nan 8.370 nan 0.000 0.490 286 S N -0.096 115.648 115.700 0.074 0.000 2.399 286 S HA -0.296 4.174 4.470 0.001 0.000 0.231 286 S C 1.821 176.453 174.600 0.053 0.000 1.022 286 S CA 0.786 59.016 58.200 0.050 0.000 0.983 286 S CB -0.250 62.978 63.200 0.048 0.000 0.803 286 S HN 0.139 nan 8.310 nan 0.000 0.480 287 Q N 1.827 121.692 119.800 0.108 0.000 2.096 287 Q HA 0.131 4.472 4.340 0.001 0.000 0.204 287 Q C 2.492 178.570 176.000 0.130 0.000 0.982 287 Q CA 1.784 57.694 55.803 0.178 0.000 0.850 287 Q CB -0.885 28.004 28.738 0.252 0.000 0.901 287 Q HN 0.759 nan 8.270 nan 0.000 0.422 288 A N 0.490 123.319 122.820 0.016 0.000 1.898 288 A HA -0.171 4.149 4.320 0.001 0.000 0.216 288 A C 1.944 179.088 177.584 -0.733 0.000 1.181 288 A CA 1.341 53.040 52.037 -0.564 0.000 0.620 288 A CB -0.312 18.436 19.000 -0.420 0.000 0.819 288 A HN 0.239 nan 8.150 nan 0.000 0.442 289 R N 0.059 120.387 120.500 -0.285 0.000 2.115 289 R HA -0.118 4.223 4.340 0.001 0.000 0.230 289 R C 2.124 178.316 176.300 -0.179 0.000 1.111 289 R CA 1.465 57.428 56.100 -0.227 0.000 0.976 289 R CB -0.239 29.992 30.300 -0.115 0.000 0.870 289 R HN 0.889 nan 8.270 nan 0.000 0.445 290 E N 0.323 120.458 120.200 -0.108 0.000 2.190 290 E HA -0.084 4.267 4.350 0.001 0.000 0.191 290 E C 0.747 177.343 176.600 -0.006 0.000 0.978 290 E CA 0.700 57.079 56.400 -0.036 0.000 0.839 290 E CB 0.058 29.767 29.700 0.014 0.000 0.787 290 E HN 0.161 nan 8.360 nan 0.000 0.473 291 D N 1.015 121.410 120.400 -0.008 0.000 2.120 291 D HA -0.093 4.548 4.640 0.001 0.000 0.202 291 D C 1.217 177.618 176.300 0.168 0.000 0.972 291 D CA 1.189 55.260 54.000 0.117 0.000 0.837 291 D CB -0.141 40.827 40.800 0.280 0.000 0.989 291 D HN 0.550 nan 8.370 nan 0.000 0.469 292 W N 0.307 121.578 121.300 -0.048 0.000 2.300 292 W HA 0.330 4.991 4.660 0.001 0.000 0.366 292 W C -1.012 175.528 176.519 0.035 0.000 0.913 292 W CA -0.439 56.891 57.345 -0.026 0.000 2.200 292 W CB -0.431 28.974 29.460 -0.091 0.000 1.182 292 W HN -0.182 nan 8.180 nan 0.000 0.586 293 D N 0.443 120.802 120.400 -0.068 0.000 2.772 293 D HA -0.247 4.394 4.640 0.001 0.000 0.233 293 D C 0.312 176.548 176.300 -0.106 0.000 1.143 293 D CA 1.217 55.175 54.000 -0.070 0.000 0.700 293 D CB -1.779 39.042 40.800 0.034 0.000 1.076 293 D HN 0.641 nan 8.370 nan 0.000 0.430 294 W N 1.298 122.219 121.300 -0.632 0.000 2.223 294 W HA 0.195 4.856 4.660 0.001 0.000 0.334 294 W C 0.178 176.551 176.519 -0.243 0.000 1.334 294 W CA 0.025 57.021 57.345 -0.582 0.000 1.246 294 W CB 0.552 29.401 29.460 -1.019 0.000 1.184 294 W HN -0.063 nan 8.180 nan 0.000 0.563 295 K N 5.674 125.413 120.400 -1.103 0.000 2.656 295 K HA 0.087 4.408 4.320 0.001 0.000 0.253 295 K C -0.861 174.894 176.600 -1.408 0.000 1.002 295 K CA -0.657 54.971 56.287 -1.098 0.000 0.880 295 K CB 0.714 32.904 32.500 -0.515 0.000 1.232 295 K HN 0.732 nan 8.250 nan 0.000 0.456 296 H N 0.613 118.913 119.070 -1.283 0.000 2.607 296 H HA 0.300 4.857 4.556 0.001 0.000 0.367 296 H C 0.003 175.181 175.328 -0.251 0.000 1.181 296 H CA -0.052 55.624 56.048 -0.619 0.000 1.402 296 H CB 1.467 31.160 29.762 -0.115 0.000 1.474 296 H HN 0.423 nan 8.280 nan 0.000 0.596 297 T N 1.230 115.772 114.554 -0.019 0.000 3.026 297 T HA 0.146 4.497 4.350 0.001 0.000 0.245 297 T C -0.254 174.387 174.700 -0.098 0.000 1.004 297 T CA -0.052 61.959 62.100 -0.148 0.000 1.069 297 T CB 0.143 68.927 68.868 -0.140 0.000 1.005 297 T HN 0.343 nan 8.240 nan 0.000 0.472 298 F N 3.291 123.390 119.950 0.249 0.000 2.404 298 F HA 0.481 5.009 4.527 0.002 0.000 0.339 298 F C 0.421 176.379 175.800 0.265 0.000 1.105 298 F CA -1.616 56.522 58.000 0.231 0.000 1.087 298 F CB 0.878 40.032 39.000 0.257 0.000 1.143 298 F HN 0.107 nan 8.300 nan 0.000 0.491 299 D N 1.536 122.133 120.400 0.329 0.000 2.506 299 D HA 0.211 4.852 4.640 0.001 0.000 0.254 299 D C 0.900 177.308 176.300 0.180 0.000 1.089 299 D CA -0.674 53.475 54.000 0.249 0.000 1.050 299 D CB 0.432 41.342 40.800 0.185 0.000 1.221 299 D HN 0.373 nan 8.370 nan 0.000 0.589 300 L N -0.020 121.282 121.223 0.132 0.000 2.043 300 L HA -0.153 4.188 4.340 0.001 0.000 0.212 300 L C 2.073 178.946 176.870 0.005 0.000 1.075 300 L CA 2.236 57.088 54.840 0.019 0.000 0.752 300 L CB -0.835 41.189 42.059 -0.059 0.000 0.891 300 L HN 0.728 nan 8.230 nan 0.000 0.432 301 E N -0.784 119.442 120.200 0.044 0.000 2.017 301 E HA -0.239 4.112 4.350 0.001 0.000 0.193 301 E C 2.148 178.787 176.600 0.066 0.000 0.997 301 E CA 1.755 58.189 56.400 0.057 0.000 0.804 301 E CB -0.205 29.529 29.700 0.056 0.000 0.757 301 E HN 0.720 nan 8.360 nan 0.000 0.448 302 S N 0.605 116.357 115.700 0.086 0.000 2.382 302 S HA -0.222 4.249 4.470 0.001 0.000 0.228 302 S C 2.175 176.865 174.600 0.150 0.000 1.027 302 S CA 1.359 59.638 58.200 0.131 0.000 0.991 302 S CB -0.430 62.836 63.200 0.110 0.000 0.823 302 S HN 0.411 nan 8.310 nan 0.000 0.469 303 M N 1.743 121.361 119.600 0.030 0.000 2.099 303 M HA -0.102 4.379 4.480 0.001 0.000 0.262 303 M C 2.043 178.069 176.300 -0.456 0.000 1.067 303 M CA 1.877 56.888 55.300 -0.482 0.000 1.124 303 M CB -0.840 31.447 32.600 -0.522 0.000 1.353 303 M HN 0.331 nan 8.290 nan 0.000 0.410 304 T N 0.983 115.428 114.554 -0.183 0.000 2.720 304 T HA -0.201 4.150 4.350 0.001 0.000 0.268 304 T C 1.714 176.258 174.700 -0.259 0.000 1.037 304 T CA 1.838 63.892 62.100 -0.078 0.000 1.144 304 T CB -0.306 68.580 68.868 0.030 0.000 0.864 304 T HN 0.458 nan 8.240 nan 0.000 0.444 305 K N 0.914 121.194 120.400 -0.200 0.000 2.002 305 K HA -0.197 4.124 4.320 0.001 0.000 0.209 305 K C 2.100 178.590 176.600 -0.184 0.000 1.048 305 K CA 2.086 58.256 56.287 -0.194 0.000 0.930 305 K CB -0.302 32.211 32.500 0.021 0.000 0.714 305 K HN 0.247 nan 8.250 nan 0.000 0.438 306 D N -0.365 119.962 120.400 -0.121 0.000 2.144 306 D HA -0.154 4.486 4.640 0.001 0.000 0.199 306 D C 2.041 178.281 176.300 -0.100 0.000 0.984 306 D CA 1.172 55.142 54.000 -0.049 0.000 0.834 306 D CB 0.179 41.063 40.800 0.140 0.000 0.955 306 D HN 0.153 nan 8.370 nan 0.000 0.465 307 M N -0.022 119.402 119.600 -0.292 0.000 2.086 307 M HA -0.096 4.385 4.480 0.001 0.000 0.261 307 M C 2.320 178.405 176.300 -0.358 0.000 1.067 307 M CA 1.110 56.162 55.300 -0.414 0.000 1.116 307 M CB -0.770 31.130 32.600 -1.167 0.000 1.348 307 M HN 0.231 nan 8.290 nan 0.000 0.407 308 I N -0.196 120.176 120.570 -0.329 0.000 2.286 308 I HA -0.287 3.884 4.170 0.001 0.000 0.248 308 I C 2.195 178.181 176.117 -0.219 0.000 1.115 308 I CA 1.167 62.329 61.300 -0.231 0.000 1.392 308 I CB -0.386 37.456 38.000 -0.264 0.000 1.065 308 I HN 0.391 nan 8.210 nan 0.000 0.418 309 E N -0.114 119.936 120.200 -0.249 0.000 2.077 309 E HA -0.220 4.131 4.350 0.001 0.000 0.193 309 E C 2.153 178.521 176.600 -0.387 0.000 0.989 309 E CA 1.009 57.237 56.400 -0.288 0.000 0.800 309 E CB -0.147 29.361 29.700 -0.320 0.000 0.746 309 E HN 0.582 nan 8.360 nan 0.000 0.452 310 H N -0.231 118.584 119.070 -0.425 0.000 2.389 310 H HA -0.054 4.502 4.556 0.001 0.000 0.299 310 H C 1.756 176.858 175.328 -0.377 0.000 1.081 310 H CA 0.930 56.623 56.048 -0.592 0.000 1.345 310 H CB 0.279 29.378 29.762 -1.106 0.000 1.393 310 H HN 0.077 nan 8.280 nan 0.000 0.520 311 L N 0.547 121.656 121.223 -0.190 0.000 2.567 311 L HA 0.061 4.402 4.340 0.001 0.000 0.225 311 L C 0.877 177.658 176.870 -0.149 0.000 1.119 311 L CA 0.246 54.973 54.840 -0.188 0.000 0.871 311 L CB -0.056 41.826 42.059 -0.295 0.000 1.036 311 L HN 0.144 nan 8.230 nan 0.000 0.459 312 S N 0.000 115.615 115.700 -0.142 0.000 2.498 312 S HA 0.000 4.471 4.470 0.001 0.000 0.327 312 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 312 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 312 S HN 0.000 nan 8.310 nan 0.000 0.517