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 3hdo_1_A DATA FIRST_RESID 2 DATA SEQUENCE IPLRQNIASX KGYIPGYQPP DIASWIKLNT NENPYPPSPE VVKAILEELG DATA SEQUENCE PDGAALRIYP SASSQKLREV AGELYGFDPS WIIXANGSDE VLNNLIRAFA DATA SEQUENCE AEGEEIGYVH PSYSYYGTLA EVQGARVRTF GLTGDFRIAG FPERYEGKVF DATA SEQUENCE FLTTPNAPLG PSFPLEYIDE LARRCAGXLV LDETYAEFAE SNALELVRRH DATA SEQUENCE ENVVVTRTLS KSYSLAGXRI GLAIARPEVI AALDKIRDHY NLDRLAQAAC DATA SEQUENCE VAALRDQAYL SECCRRIRET REWFTTELRS IGYDVIPSQG NYLFATPPDR DATA SEQUENCE DGKRVYDGLY ARKVLVRHFS DPLLAHGXRI SIGTREEXEQ TLAALKEIGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.120 176.117 0.005 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 38.004 38.000 0.006 0.000 1.214 3 P HA 0.250 nan 4.420 nan 0.000 0.225 3 P C -0.570 176.732 177.300 0.004 0.000 1.768 3 P CA -0.087 63.015 63.100 0.004 0.000 0.943 3 P CB -0.167 31.535 31.700 0.003 0.000 1.936 4 L N 0.755 121.980 121.223 0.005 0.000 2.417 4 L HA 0.239 4.579 4.340 -0.001 0.000 0.268 4 L C 1.345 178.218 176.870 0.004 0.000 1.158 4 L CA -0.761 54.082 54.840 0.005 0.000 0.819 4 L CB 0.489 42.552 42.059 0.006 0.000 1.112 4 L HN 0.065 nan 8.230 nan 0.000 0.458 5 R N 1.048 121.551 120.500 0.004 0.000 2.640 5 R HA -0.084 4.256 4.340 -0.001 0.000 0.270 5 R C 0.823 177.126 176.300 0.004 0.000 1.024 5 R CA -0.266 55.836 56.100 0.004 0.000 1.085 5 R CB 0.327 30.629 30.300 0.004 0.000 0.963 5 R HN 0.476 nan 8.270 nan 0.000 0.426 6 Q N 2.662 122.463 119.800 0.003 0.000 2.096 6 Q HA -0.248 4.091 4.340 -0.001 0.000 0.204 6 Q C 1.556 177.558 176.000 0.003 0.000 0.982 6 Q CA 2.330 58.135 55.803 0.003 0.000 0.850 6 Q CB -0.184 28.555 28.738 0.002 0.000 0.901 6 Q HN 0.725 nan 8.270 nan 0.000 0.422 7 N N -0.232 118.470 118.700 0.003 0.000 2.223 7 N HA -0.170 4.569 4.740 -0.001 0.000 0.185 7 N C 1.492 177.005 175.510 0.005 0.000 1.016 7 N CA 1.544 54.597 53.050 0.004 0.000 0.863 7 N CB -0.352 38.137 38.487 0.004 0.000 0.983 7 N HN 0.282 nan 8.380 nan 0.000 0.429 8 I N 1.622 122.195 120.570 0.006 0.000 2.286 8 I HA -0.040 4.129 4.170 -0.001 0.000 0.245 8 I C 2.687 178.809 176.117 0.009 0.000 1.104 8 I CA 0.786 62.091 61.300 0.008 0.000 1.397 8 I CB -1.555 36.450 38.000 0.008 0.000 1.072 8 I HN 0.171 nan 8.210 nan 0.000 0.417 9 A N 0.298 123.122 122.820 0.007 0.000 1.933 9 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 9 A C 1.865 179.454 177.584 0.007 0.000 1.175 9 A CA 1.061 53.102 52.037 0.007 0.000 0.628 9 A CB -0.528 18.475 19.000 0.005 0.000 0.814 9 A HN 0.420 nan 8.150 nan 0.000 0.444 13 G N 0.860 109.693 108.800 0.054 0.000 2.594 13 G HA2 0.169 4.129 3.960 -0.001 0.000 0.243 13 G HA3 0.169 4.129 3.960 -0.001 0.000 0.243 13 G C -0.488 174.488 174.900 0.126 0.000 1.229 13 G CA -0.079 45.078 45.100 0.095 0.000 0.843 13 G HN 0.489 nan 8.290 nan 0.000 0.578 14 Y N 0.804 121.140 120.300 0.060 0.000 2.810 14 Y HA 0.125 4.675 4.550 -0.001 0.000 0.332 14 Y C 0.538 176.447 175.900 0.015 0.000 1.243 14 Y CA 0.055 58.187 58.100 0.052 0.000 1.537 14 Y CB 0.218 38.718 38.460 0.065 0.000 1.265 14 Y HN 0.271 nan 8.280 nan 0.000 0.572 15 I N 9.970 130.191 120.570 -0.582 0.000 2.337 15 I HA 0.231 4.400 4.170 -0.001 0.000 0.285 15 I C -1.870 173.792 176.117 -0.758 0.000 1.041 15 I CA -1.973 59.042 61.300 -0.474 0.000 1.199 15 I CB 0.837 38.699 38.000 -0.230 0.000 1.370 15 I HN 0.576 nan 8.210 nan 0.000 0.470 16 P HA 0.174 nan 4.420 nan 0.000 0.274 16 P C 0.156 177.361 177.300 -0.158 0.000 1.256 16 P CA -0.198 62.696 63.100 -0.342 0.000 0.795 16 P CB 0.762 32.409 31.700 -0.089 0.000 1.038 17 G N -0.197 108.557 108.800 -0.077 0.000 2.544 17 G HA2 0.131 4.090 3.960 -0.001 0.000 0.242 17 G HA3 0.131 4.090 3.960 -0.001 0.000 0.242 17 G C -0.780 174.110 174.900 -0.016 0.000 1.247 17 G CA -0.283 44.780 45.100 -0.062 0.000 0.840 17 G HN 0.500 nan 8.290 nan 0.000 0.578 18 Y N 0.425 120.691 120.300 -0.057 0.000 2.497 18 Y HA 0.345 4.895 4.550 -0.001 0.000 0.334 18 Y C 0.405 176.320 175.900 0.025 0.000 1.199 18 Y CA 0.130 58.222 58.100 -0.014 0.000 1.425 18 Y CB 0.719 39.180 38.460 0.002 0.000 1.291 18 Y HN 0.551 nan 8.280 nan 0.000 0.562 19 Q N 8.100 127.151 119.800 -1.248 0.000 2.313 19 Q HA 0.366 4.705 4.340 -0.001 0.000 0.255 19 Q C -2.982 172.437 176.000 -0.969 0.000 0.944 19 Q CA -2.050 53.205 55.803 -0.913 0.000 0.881 19 Q CB 2.077 30.561 28.738 -0.424 0.000 1.375 19 Q HN 0.500 nan 8.270 nan 0.000 0.422 20 P HA 0.176 nan 4.420 nan 0.000 0.275 20 P C -2.113 174.987 177.300 -0.333 0.000 1.228 20 P CA -0.934 61.933 63.100 -0.389 0.000 0.786 20 P CB 0.948 32.458 31.700 -0.318 0.000 0.927 21 P HA -0.147 nan 4.420 nan 0.000 0.215 21 P C 0.205 177.421 177.300 -0.141 0.000 1.153 21 P CA 1.486 64.507 63.100 -0.131 0.000 0.853 21 P CB 0.089 31.755 31.700 -0.057 0.000 0.788 22 D N 0.403 120.719 120.400 -0.141 0.000 2.473 22 D HA 0.216 4.856 4.640 -0.001 0.000 0.226 22 D C 0.624 176.805 176.300 -0.200 0.000 1.089 22 D CA -0.668 53.271 54.000 -0.102 0.000 0.883 22 D CB -0.445 40.350 40.800 -0.007 0.000 1.029 22 D HN 0.180 nan 8.370 nan 0.000 0.517 23 I N 0.536 120.955 120.570 -0.252 0.000 3.658 23 I HA 0.479 4.648 4.170 -0.001 0.000 0.328 23 I C 1.186 177.321 176.117 0.031 0.000 1.567 23 I CA -0.689 60.394 61.300 -0.362 0.000 1.078 23 I CB 0.797 38.420 38.000 -0.629 0.000 1.267 23 I HN 0.226 nan 8.210 nan 0.000 0.495 24 A N 1.196 124.056 122.820 0.067 0.000 1.933 24 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 24 A C 2.089 179.744 177.584 0.119 0.000 1.175 24 A CA 1.899 53.979 52.037 0.072 0.000 0.628 24 A CB -0.416 18.612 19.000 0.046 0.000 0.814 24 A HN 0.507 nan 8.150 nan 0.000 0.444 25 S N -1.410 114.405 115.700 0.192 0.000 2.614 25 S HA 0.183 4.653 4.470 -0.001 0.000 0.230 25 S C -0.587 174.086 174.600 0.121 0.000 0.952 25 S CA -0.492 57.781 58.200 0.121 0.000 0.949 25 S CB -0.214 63.022 63.200 0.060 0.000 0.786 25 S HN 0.570 nan 8.310 nan 0.000 0.478 26 W N 0.822 122.079 121.300 -0.072 0.000 2.509 26 W HA 0.558 5.218 4.660 -0.001 0.000 0.351 26 W C -0.121 176.353 176.519 -0.076 0.000 1.107 26 W CA -1.118 56.172 57.345 -0.090 0.000 1.264 26 W CB 0.393 29.784 29.460 -0.115 0.000 1.312 26 W HN -0.063 nan 8.180 nan 0.000 0.608 27 I N 2.883 123.546 120.570 0.155 0.000 2.297 27 I HA 0.137 4.306 4.170 -0.001 0.000 0.291 27 I C 0.194 176.382 176.117 0.119 0.000 1.033 27 I CA -0.694 60.649 61.300 0.072 0.000 1.253 27 I CB 0.544 38.544 38.000 0.001 0.000 1.396 27 I HN 0.183 nan 8.210 nan 0.000 0.476 28 K N 8.016 128.463 120.400 0.078 0.000 2.268 28 K HA 0.462 4.781 4.320 -0.001 0.000 0.276 28 K C -0.467 176.147 176.600 0.023 0.000 1.080 28 K CA -0.367 55.952 56.287 0.055 0.000 0.910 28 K CB 0.503 33.013 32.500 0.017 0.000 1.163 28 K HN 0.640 nan 8.250 nan 0.000 0.465 29 L N 5.042 126.288 121.223 0.038 0.000 3.193 29 L HA 0.186 4.525 4.340 -0.001 0.000 0.305 29 L C 0.649 177.552 176.870 0.056 0.000 1.299 29 L CA -0.426 54.429 54.840 0.026 0.000 0.904 29 L CB 0.125 42.188 42.059 0.007 0.000 1.331 29 L HN 0.595 nan 8.230 nan 0.000 0.588 30 N N -1.029 117.701 118.700 0.051 0.000 2.197 30 N HA -0.009 4.731 4.740 -0.001 0.000 0.201 30 N C 0.869 176.404 175.510 0.041 0.000 1.148 30 N CA 0.671 53.754 53.050 0.055 0.000 0.883 30 N CB 0.522 39.043 38.487 0.056 0.000 1.012 30 N HN 0.265 nan 8.380 nan 0.000 0.507 31 T N -2.846 111.735 114.554 0.045 0.000 3.337 31 T HA 0.241 4.590 4.350 -0.001 0.000 0.299 31 T C -0.181 174.578 174.700 0.097 0.000 0.998 31 T CA -0.509 61.629 62.100 0.063 0.000 0.948 31 T CB -0.367 68.528 68.868 0.045 0.000 1.170 31 T HN -0.024 nan 8.240 nan 0.000 0.508 32 N N 1.612 120.372 118.700 0.101 0.000 2.735 32 N HA -0.141 4.599 4.740 -0.001 0.000 0.248 32 N C -0.533 175.066 175.510 0.149 0.000 1.083 32 N CA 0.894 54.038 53.050 0.156 0.000 0.703 32 N CB -1.364 37.301 38.487 0.297 0.000 1.005 32 N HN 0.751 nan 8.380 nan 0.000 0.550 33 E N 0.414 120.665 120.200 0.084 0.000 2.366 33 E HA 0.158 4.507 4.350 -0.001 0.000 0.266 33 E C 0.680 177.306 176.600 0.043 0.000 1.051 33 E CA -0.600 55.844 56.400 0.073 0.000 0.884 33 E CB 0.669 30.393 29.700 0.040 0.000 1.006 33 E HN 0.141 nan 8.360 nan 0.000 0.417 34 N N 2.826 121.569 118.700 0.072 0.000 2.492 34 N HA 0.010 4.749 4.740 -0.001 0.000 0.262 34 N C -1.611 173.840 175.510 -0.098 0.000 1.202 34 N CA -1.168 51.901 53.050 0.032 0.000 0.926 34 N CB 0.874 39.443 38.487 0.137 0.000 1.078 34 N HN 0.312 nan 8.380 nan 0.000 0.454 35 P HA 0.005 nan 4.420 nan 0.000 0.236 35 P C -0.609 176.427 177.300 -0.439 0.000 1.177 35 P CA 0.901 63.724 63.100 -0.461 0.000 0.773 35 P CB 0.211 31.491 31.700 -0.701 0.000 0.878 36 Y N 0.265 120.601 120.300 0.060 0.000 2.496 36 Y HA 0.514 5.063 4.550 -0.001 0.000 0.331 36 Y C -1.971 174.010 175.900 0.135 0.000 1.140 36 Y CA -3.512 54.639 58.100 0.084 0.000 1.166 36 Y CB -0.612 37.883 38.460 0.057 0.000 1.249 36 Y HN -0.209 nan 8.280 nan 0.000 0.479 37 P HA 0.135 nan 4.420 nan 0.000 0.273 37 P C -2.465 175.026 177.300 0.318 0.000 1.250 37 P CA -1.032 62.213 63.100 0.242 0.000 0.793 37 P CB 0.041 31.846 31.700 0.174 0.000 1.011 38 P HA 0.008 nan 4.420 nan 0.000 0.275 38 P C -0.155 177.147 177.300 0.004 0.000 1.266 38 P CA -0.099 63.132 63.100 0.218 0.000 0.793 38 P CB 0.308 32.089 31.700 0.135 0.000 1.074 39 S N 0.295 115.922 115.700 -0.122 0.000 2.558 39 S HA 0.044 4.514 4.470 -0.001 0.000 0.288 39 S C -1.475 172.903 174.600 -0.370 0.000 1.318 39 S CA -0.677 57.156 58.200 -0.613 0.000 1.056 39 S CB -0.590 62.471 63.200 -0.232 0.000 0.853 39 S HN 0.225 nan 8.310 nan 0.000 0.505 40 P HA -0.038 nan 4.420 nan 0.000 0.220 40 P C 1.085 178.308 177.300 -0.129 0.000 1.148 40 P CA 0.731 63.706 63.100 -0.209 0.000 0.803 40 P CB 0.124 31.710 31.700 -0.189 0.000 0.782 41 E N -0.664 119.458 120.200 -0.129 0.000 2.204 41 E HA -0.074 4.275 4.350 -0.001 0.000 0.194 41 E C 2.042 178.615 176.600 -0.045 0.000 0.989 41 E CA 0.772 57.132 56.400 -0.067 0.000 0.824 41 E CB -0.924 28.747 29.700 -0.048 0.000 0.756 41 E HN 0.141 nan 8.360 nan 0.000 0.477 42 V N 0.927 120.813 119.914 -0.047 0.000 2.358 42 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 42 V C 2.520 178.603 176.094 -0.019 0.000 1.047 42 V CA 1.150 63.439 62.300 -0.018 0.000 1.035 42 V CB -0.410 31.416 31.823 0.005 0.000 0.658 42 V HN 0.061 nan 8.190 nan 0.000 0.452 43 V N -0.092 119.803 119.914 -0.031 0.000 2.287 43 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 43 V C 2.411 178.493 176.094 -0.021 0.000 1.053 43 V CA 2.159 64.445 62.300 -0.022 0.000 1.027 43 V CB -0.770 31.035 31.823 -0.029 0.000 0.646 43 V HN 0.542 nan 8.190 nan 0.000 0.447 44 K N 0.377 120.760 120.400 -0.028 0.000 2.026 44 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 44 K C 2.343 178.934 176.600 -0.016 0.000 1.048 44 K CA 1.565 57.838 56.287 -0.022 0.000 0.929 44 K CB -0.508 31.976 32.500 -0.026 0.000 0.713 44 K HN 0.469 nan 8.250 nan 0.000 0.439 45 A N 1.421 124.231 122.820 -0.015 0.000 1.908 45 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 45 A C 2.145 179.724 177.584 -0.008 0.000 1.181 45 A CA 1.398 53.428 52.037 -0.010 0.000 0.627 45 A CB -0.631 18.364 19.000 -0.009 0.000 0.818 45 A HN 0.193 nan 8.150 nan 0.000 0.445 46 I N -0.473 120.092 120.570 -0.008 0.000 2.252 46 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 46 I C 2.365 178.477 176.117 -0.008 0.000 1.102 46 I CA 1.051 62.347 61.300 -0.006 0.000 1.385 46 I CB -0.332 37.666 38.000 -0.004 0.000 1.064 46 I HN 0.291 nan 8.210 nan 0.000 0.414 47 L N 0.254 121.472 121.223 -0.009 0.000 2.083 47 L HA -0.224 4.115 4.340 -0.001 0.000 0.209 47 L C 2.589 179.453 176.870 -0.009 0.000 1.083 47 L CA 1.246 56.080 54.840 -0.010 0.000 0.752 47 L CB -0.503 41.550 42.059 -0.010 0.000 0.899 47 L HN 0.226 nan 8.230 nan 0.000 0.433 48 E N 0.439 120.633 120.200 -0.009 0.000 2.072 48 E HA -0.255 4.095 4.350 -0.001 0.000 0.191 48 E C 1.964 178.559 176.600 -0.008 0.000 0.985 48 E CA 1.281 57.677 56.400 -0.008 0.000 0.801 48 E CB 0.066 29.761 29.700 -0.007 0.000 0.750 48 E HN 0.297 nan 8.360 nan 0.000 0.452 49 E N -0.316 119.880 120.200 -0.008 0.000 2.072 49 E HA -0.124 4.226 4.350 -0.001 0.000 0.191 49 E C 1.922 178.515 176.600 -0.012 0.000 0.985 49 E CA 0.898 57.294 56.400 -0.008 0.000 0.801 49 E CB -0.443 29.254 29.700 -0.006 0.000 0.750 49 E HN 0.311 nan 8.360 nan 0.000 0.452 50 L N -0.293 120.923 121.223 -0.012 0.000 2.046 50 L HA 0.109 4.448 4.340 -0.001 0.000 0.208 50 L C 1.176 178.037 176.870 -0.015 0.000 1.077 50 L CA 1.837 56.668 54.840 -0.015 0.000 0.747 50 L CB -0.816 41.235 42.059 -0.013 0.000 0.896 50 L HN 0.311 nan 8.230 nan 0.000 0.432 51 G N -1.678 107.115 108.800 -0.012 0.000 2.796 51 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.226 51 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.226 51 G C -1.562 173.332 174.900 -0.011 0.000 1.381 51 G CA -0.124 44.970 45.100 -0.011 0.000 0.867 51 G HN 0.306 nan 8.290 nan 0.000 0.552 52 P HA 0.064 nan 4.420 nan 0.000 0.222 52 P C 0.710 178.003 177.300 -0.011 0.000 1.153 52 P CA 2.145 65.240 63.100 -0.010 0.000 0.798 52 P CB 0.077 31.772 31.700 -0.008 0.000 0.796 53 D N -2.693 117.700 120.400 -0.013 0.000 2.527 53 D HA 0.167 4.806 4.640 -0.001 0.000 0.224 53 D C 1.280 177.569 176.300 -0.019 0.000 1.217 53 D CA 0.065 54.056 54.000 -0.015 0.000 0.819 53 D CB -0.657 40.135 40.800 -0.014 0.000 1.061 53 D HN 0.159 nan 8.370 nan 0.000 0.515 54 G N 0.542 109.330 108.800 -0.020 0.000 2.187 54 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.261 54 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.261 54 G C 1.316 176.198 174.900 -0.031 0.000 1.000 54 G CA 0.706 45.791 45.100 -0.025 0.000 0.718 54 G HN 0.800 nan 8.290 nan 0.000 0.519 55 A N 0.060 122.864 122.820 -0.026 0.000 1.948 55 A HA 0.197 4.517 4.320 -0.001 0.000 0.220 55 A C 2.856 180.419 177.584 -0.036 0.000 1.177 55 A CA 2.651 54.670 52.037 -0.029 0.000 0.636 55 A CB -0.839 18.148 19.000 -0.021 0.000 0.815 55 A HN 1.883 nan 8.150 nan 0.000 0.449 56 A N -0.375 122.426 122.820 -0.031 0.000 2.019 56 A HA -0.016 4.304 4.320 -0.001 0.000 0.219 56 A C 1.972 179.524 177.584 -0.053 0.000 1.164 56 A CA 1.356 53.373 52.037 -0.034 0.000 0.644 56 A CB -0.571 18.415 19.000 -0.023 0.000 0.805 56 A HN 0.514 nan 8.150 nan 0.000 0.449 57 L N -0.342 120.845 121.223 -0.061 0.000 2.456 57 L HA -0.126 4.213 4.340 -0.001 0.000 0.224 57 L C 2.573 179.366 176.870 -0.129 0.000 1.148 57 L CA 1.169 55.958 54.840 -0.086 0.000 0.825 57 L CB -0.473 41.544 42.059 -0.071 0.000 0.937 57 L HN 0.610 nan 8.230 nan 0.000 0.450 58 R N -0.086 120.346 120.500 -0.114 0.000 2.275 58 R HA 0.039 4.378 4.340 -0.001 0.000 0.199 58 R C 0.473 176.659 176.300 -0.190 0.000 0.989 58 R CA 0.278 56.293 56.100 -0.142 0.000 1.016 58 R CB 0.026 30.272 30.300 -0.091 0.000 0.918 58 R HN 0.110 nan 8.270 nan 0.000 0.473 59 I N 1.925 122.402 120.570 -0.156 0.000 2.392 59 I HA 0.225 4.394 4.170 -0.001 0.000 0.295 59 I C -0.036 175.973 176.117 -0.181 0.000 0.985 59 I CA -1.893 59.329 61.300 -0.129 0.000 1.221 59 I CB 0.554 38.532 38.000 -0.038 0.000 1.366 59 I HN -0.077 nan 8.210 nan 0.000 0.467 60 Y N 6.831 127.037 120.300 -0.157 0.000 2.683 60 Y HA 0.060 4.610 4.550 -0.001 0.000 0.340 60 Y C -1.373 174.422 175.900 -0.175 0.000 1.245 60 Y CA -0.263 57.650 58.100 -0.311 0.000 1.485 60 Y CB -0.275 37.846 38.460 -0.565 0.000 1.328 60 Y HN 0.437 nan 8.280 nan 0.000 0.603 61 P HA 0.031 nan 4.420 nan 0.000 0.289 61 P C -0.718 176.709 177.300 0.211 0.000 1.299 61 P CA -0.592 62.565 63.100 0.096 0.000 0.766 61 P CB 0.710 32.465 31.700 0.091 0.000 1.226 62 S N -0.903 114.901 115.700 0.173 0.000 2.465 62 S HA 0.295 4.764 4.470 -0.001 0.000 0.280 62 S C 1.452 176.186 174.600 0.223 0.000 1.232 62 S CA -0.043 58.263 58.200 0.176 0.000 1.066 62 S CB -0.621 62.643 63.200 0.107 0.000 0.929 62 S HN 0.476 nan 8.310 nan 0.000 0.494 63 A N 4.573 127.538 122.820 0.241 0.000 1.933 63 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 63 A C 2.386 180.002 177.584 0.052 0.000 1.175 63 A CA 1.842 53.946 52.037 0.111 0.000 0.628 63 A CB -1.003 17.921 19.000 -0.127 0.000 0.814 63 A HN 1.148 nan 8.150 nan 0.000 0.444 64 S N -2.051 113.681 115.700 0.053 0.000 2.446 64 S HA 0.046 4.515 4.470 -0.001 0.000 0.225 64 S C 0.984 175.615 174.600 0.051 0.000 1.016 64 S CA 1.014 59.237 58.200 0.039 0.000 0.943 64 S CB -0.374 62.846 63.200 0.034 0.000 0.786 64 S HN 0.848 nan 8.310 nan 0.000 0.508 65 S N 0.682 116.420 115.700 0.064 0.000 3.561 65 S HA -0.227 4.243 4.470 -0.001 0.000 0.318 65 S C 0.955 175.584 174.600 0.049 0.000 1.181 65 S CA 0.897 59.132 58.200 0.057 0.000 0.916 65 S CB -1.749 61.483 63.200 0.054 0.000 0.966 65 S HN 0.662 nan 8.310 nan 0.000 0.550 66 Q N 1.530 121.359 119.800 0.049 0.000 2.112 66 Q HA -0.140 4.199 4.340 -0.001 0.000 0.206 66 Q C 1.923 177.949 176.000 0.043 0.000 0.987 66 Q CA 1.920 57.751 55.803 0.047 0.000 0.858 66 Q CB -0.066 28.698 28.738 0.043 0.000 0.905 66 Q HN 0.509 nan 8.270 nan 0.000 0.420 67 K N -0.294 120.129 120.400 0.038 0.000 2.097 67 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 67 K C 1.991 178.607 176.600 0.027 0.000 1.049 67 K CA 0.872 57.177 56.287 0.030 0.000 0.933 67 K CB -0.438 32.078 32.500 0.026 0.000 0.717 67 K HN 0.220 nan 8.250 nan 0.000 0.442 68 L N 0.940 122.180 121.223 0.028 0.000 2.093 68 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 68 L C 2.364 179.255 176.870 0.035 0.000 1.085 68 L CA 1.499 56.352 54.840 0.021 0.000 0.755 68 L CB -0.470 41.601 42.059 0.020 0.000 0.904 68 L HN 0.100 nan 8.230 nan 0.000 0.435 69 R N -0.411 120.119 120.500 0.050 0.000 2.092 69 R HA -0.135 4.204 4.340 -0.001 0.000 0.231 69 R C 2.110 178.454 176.300 0.073 0.000 1.119 69 R CA 1.210 57.353 56.100 0.071 0.000 0.970 69 R CB -0.354 29.993 30.300 0.078 0.000 0.864 69 R HN 0.498 nan 8.270 nan 0.000 0.440 70 E N 0.334 120.566 120.200 0.054 0.000 2.072 70 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 70 E C 2.075 178.693 176.600 0.030 0.000 0.985 70 E CA 1.213 57.640 56.400 0.046 0.000 0.801 70 E CB 0.043 29.764 29.700 0.035 0.000 0.750 70 E HN 0.075 nan 8.360 nan 0.000 0.452 71 V N 1.349 121.272 119.914 0.016 0.000 2.307 71 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 71 V C 2.311 178.386 176.094 -0.031 0.000 1.045 71 V CA 1.835 64.129 62.300 -0.011 0.000 1.024 71 V CB -0.642 31.170 31.823 -0.019 0.000 0.651 71 V HN 0.311 nan 8.190 nan 0.000 0.449 72 A N 0.480 123.300 122.820 -0.001 0.000 1.933 72 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 72 A C 2.400 180.034 177.584 0.083 0.000 1.175 72 A CA 1.821 53.865 52.037 0.011 0.000 0.628 72 A CB -1.137 17.948 19.000 0.143 0.000 0.814 72 A HN 0.527 nan 8.150 nan 0.000 0.444 73 G N -0.369 108.503 108.800 0.120 0.000 2.418 73 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 73 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 73 G C 1.470 176.427 174.900 0.095 0.000 1.158 73 G CA 1.152 46.351 45.100 0.165 0.000 0.771 73 G HN 0.687 nan 8.290 nan 0.000 0.545 74 E N -0.292 119.921 120.200 0.022 0.000 2.106 74 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 74 E C 2.330 178.900 176.600 -0.050 0.000 0.984 74 E CA 0.665 57.057 56.400 -0.013 0.000 0.806 74 E CB -0.199 29.488 29.700 -0.021 0.000 0.750 74 E HN 0.305 nan 8.360 nan 0.000 0.458 75 L N 0.048 121.192 121.223 -0.131 0.000 2.027 75 L HA -0.144 4.196 4.340 -0.001 0.000 0.206 75 L C 1.497 178.231 176.870 -0.227 0.000 1.074 75 L CA 1.738 56.417 54.840 -0.268 0.000 0.745 75 L CB -0.439 41.301 42.059 -0.532 0.000 0.898 75 L HN 0.208 nan 8.230 nan 0.000 0.433 76 Y N 0.079 120.456 120.300 0.129 0.000 2.482 76 Y HA 0.453 5.002 4.550 -0.001 0.000 0.270 76 Y C 1.748 177.731 175.900 0.138 0.000 1.152 76 Y CA -0.168 58.058 58.100 0.210 0.000 1.292 76 Y CB -0.426 38.245 38.460 0.352 0.000 1.070 76 Y HN 0.250 nan 8.280 nan 0.000 0.528 77 G N 0.060 108.939 108.800 0.131 0.000 2.212 77 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.255 77 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.255 77 G C -0.470 174.214 174.900 -0.361 0.000 1.062 77 G CA -0.266 44.763 45.100 -0.119 0.000 0.815 77 G HN 0.211 nan 8.290 nan 0.000 0.497 78 F N -0.455 119.448 119.950 -0.079 0.000 2.563 78 F HA 0.524 5.050 4.527 -0.001 0.000 0.316 78 F C 0.385 176.082 175.800 -0.171 0.000 1.076 78 F CA -0.934 56.931 58.000 -0.226 0.000 0.921 78 F CB 1.687 40.618 39.000 -0.114 0.000 1.209 78 F HN 0.097 nan 8.300 nan 0.000 0.462 79 D N 2.762 123.099 120.400 -0.104 0.000 2.414 79 D HA 0.160 4.799 4.640 -0.001 0.000 0.242 79 D C -1.805 174.608 176.300 0.188 0.000 1.129 79 D CA -1.236 52.782 54.000 0.031 0.000 0.885 79 D CB 1.260 42.092 40.800 0.053 0.000 1.198 79 D HN 0.149 nan 8.370 nan 0.000 0.437 80 P HA -0.152 nan 4.420 nan 0.000 0.220 80 P C 0.882 178.306 177.300 0.207 0.000 1.144 80 P CA 1.043 64.243 63.100 0.167 0.000 0.800 80 P CB 0.018 31.786 31.700 0.113 0.000 0.772 81 S N -3.199 112.661 115.700 0.268 0.000 2.515 81 S HA -0.109 4.361 4.470 -0.001 0.000 0.231 81 S C 1.119 175.897 174.600 0.296 0.000 0.987 81 S CA 0.294 58.644 58.200 0.251 0.000 0.936 81 S CB -1.157 62.189 63.200 0.244 0.000 0.766 81 S HN 0.185 nan 8.310 nan 0.000 0.528 82 W N 1.741 123.083 121.300 0.070 0.000 3.316 82 W HA 0.564 5.223 4.660 -0.001 0.000 0.327 82 W C 0.074 176.573 176.519 -0.033 0.000 1.232 82 W CA -1.103 56.265 57.345 0.037 0.000 1.805 82 W CB -0.249 29.273 29.460 0.102 0.000 1.090 82 W HN 0.183 nan 8.180 nan 0.000 0.654 83 I N 0.327 121.015 120.570 0.197 0.000 2.730 83 I HA 0.450 4.619 4.170 -0.001 0.000 0.298 83 I C -0.484 175.679 176.117 0.077 0.000 1.089 83 I CA -1.130 60.233 61.300 0.104 0.000 1.041 83 I CB 2.697 40.768 38.000 0.119 0.000 1.235 83 I HN -0.310 nan 8.210 nan 0.000 0.423 87 N N 0.768 119.485 118.700 0.028 0.000 3.124 87 N HA 0.477 5.216 4.740 -0.001 0.000 0.284 87 N C 0.267 175.789 175.510 0.020 0.000 1.209 87 N CA 1.665 54.729 53.050 0.024 0.000 1.149 87 N CB -0.216 38.287 38.487 0.026 0.000 1.434 87 N HN 2.199 nan 8.380 nan 0.000 0.529 88 G N 0.504 109.314 108.800 0.016 0.000 2.692 88 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.686 88 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.686 88 G C 0.626 175.539 174.900 0.022 0.000 1.243 88 G CA -0.216 44.891 45.100 0.011 0.000 0.782 88 G HN 0.643 nan 8.290 nan 0.000 0.625 89 S N -0.276 115.433 115.700 0.016 0.000 2.481 89 S HA -0.025 4.445 4.470 -0.001 0.000 0.231 89 S C 1.477 176.123 174.600 0.077 0.000 0.996 89 S CA 1.625 59.848 58.200 0.038 0.000 0.942 89 S CB 0.087 63.299 63.200 0.019 0.000 0.768 89 S HN 0.612 nan 8.310 nan 0.000 0.520 90 D N 2.105 122.555 120.400 0.083 0.000 2.149 90 D HA -0.139 4.501 4.640 -0.001 0.000 0.198 90 D C 1.886 178.262 176.300 0.127 0.000 0.990 90 D CA 1.355 55.449 54.000 0.157 0.000 0.839 90 D CB -0.384 40.515 40.800 0.165 0.000 0.948 90 D HN 0.741 nan 8.370 nan 0.000 0.460 91 E N 0.413 120.665 120.200 0.086 0.000 2.085 91 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 91 E C 2.059 178.704 176.600 0.075 0.000 0.994 91 E CA 0.907 57.349 56.400 0.070 0.000 0.801 91 E CB -0.036 29.693 29.700 0.050 0.000 0.743 91 E HN 0.090 nan 8.360 nan 0.000 0.453 92 V N 0.779 120.743 119.914 0.083 0.000 2.548 92 V HA -0.163 3.957 4.120 -0.001 0.000 0.249 92 V C 2.191 178.372 176.094 0.144 0.000 1.055 92 V CA 1.176 63.535 62.300 0.098 0.000 1.065 92 V CB -0.223 31.653 31.823 0.087 0.000 0.681 92 V HN 0.318 nan 8.190 nan 0.000 0.462 93 L N 0.589 121.906 121.223 0.156 0.000 2.017 93 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 93 L C 2.515 179.476 176.870 0.151 0.000 1.073 93 L CA 2.316 57.273 54.840 0.196 0.000 0.745 93 L CB -0.931 41.194 42.059 0.109 0.000 0.894 93 L HN 0.469 nan 8.230 nan 0.000 0.432 94 N N 0.488 119.234 118.700 0.077 0.000 2.069 94 N HA -0.207 4.533 4.740 -0.001 0.000 0.191 94 N C 1.577 177.134 175.510 0.079 0.000 1.031 94 N CA 1.663 54.737 53.050 0.041 0.000 0.852 94 N CB -0.104 38.397 38.487 0.023 0.000 1.018 94 N HN 0.183 nan 8.380 nan 0.000 0.423 95 N N 0.043 118.793 118.700 0.084 0.000 2.381 95 N HA -0.037 4.702 4.740 -0.001 0.000 0.182 95 N C 1.549 177.123 175.510 0.106 0.000 1.025 95 N CA 0.395 53.487 53.050 0.070 0.000 0.888 95 N CB -0.188 38.328 38.487 0.048 0.000 0.965 95 N HN 0.356 nan 8.380 nan 0.000 0.438 96 L N 0.357 121.692 121.223 0.187 0.000 2.093 96 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 96 L C 2.026 179.085 176.870 0.316 0.000 1.085 96 L CA 0.736 55.750 54.840 0.289 0.000 0.755 96 L CB -0.200 42.042 42.059 0.305 0.000 0.904 96 L HN 0.095 nan 8.230 nan 0.000 0.435 97 I N -0.606 120.127 120.570 0.271 0.000 2.252 97 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 97 I C 2.594 178.791 176.117 0.133 0.000 1.102 97 I CA 1.191 62.630 61.300 0.230 0.000 1.385 97 I CB -0.292 37.827 38.000 0.199 0.000 1.064 97 I HN 0.201 nan 8.210 nan 0.000 0.414 98 R N 0.751 121.298 120.500 0.078 0.000 2.148 98 R HA -0.076 4.263 4.340 -0.001 0.000 0.227 98 R C 2.286 178.562 176.300 -0.041 0.000 1.103 98 R CA 1.280 57.391 56.100 0.018 0.000 0.983 98 R CB -0.315 29.988 30.300 0.004 0.000 0.874 98 R HN 0.364 nan 8.270 nan 0.000 0.451 99 A N 0.002 122.771 122.820 -0.084 0.000 1.935 99 A HA -0.000 4.319 4.320 -0.001 0.000 0.214 99 A C 1.445 178.723 177.584 -0.510 0.000 1.178 99 A CA 0.834 52.670 52.037 -0.336 0.000 0.640 99 A CB -0.022 18.683 19.000 -0.491 0.000 0.825 99 A HN 0.197 nan 8.150 nan 0.000 0.447 100 F N -1.012 118.939 119.950 0.002 0.000 2.712 100 F HA 0.484 5.010 4.527 -0.001 0.000 0.297 100 F C 1.128 176.927 175.800 -0.002 0.000 1.114 100 F CA 0.215 58.211 58.000 -0.008 0.000 1.305 100 F CB 0.410 39.398 39.000 -0.021 0.000 1.086 100 F HN 0.121 nan 8.300 nan 0.000 0.599 101 A N 0.993 123.914 122.820 0.168 0.000 2.293 101 A HA 0.791 5.111 4.320 -0.001 0.000 0.312 101 A C 0.035 177.656 177.584 0.063 0.000 1.309 101 A CA -0.476 51.628 52.037 0.112 0.000 0.839 101 A CB -0.210 18.866 19.000 0.126 0.000 1.155 101 A HN 0.132 nan 8.150 nan 0.000 0.501 102 A N 1.858 124.702 122.820 0.040 0.000 2.313 102 A HA 0.520 4.840 4.320 -0.001 0.000 0.261 102 A C 0.498 178.095 177.584 0.023 0.000 1.090 102 A CA -0.291 51.758 52.037 0.021 0.000 0.807 102 A CB 0.050 19.056 19.000 0.009 0.000 1.055 102 A HN 0.891 nan 8.150 nan 0.000 0.492 103 E N -0.455 119.754 120.200 0.015 0.000 2.452 103 E HA 0.316 4.665 4.350 -0.001 0.000 0.261 103 E C 1.205 177.812 176.600 0.012 0.000 0.987 103 E CA 1.156 57.564 56.400 0.014 0.000 0.926 103 E CB -0.026 29.679 29.700 0.008 0.000 0.934 103 E HN 1.457 nan 8.360 nan 0.000 0.452 104 G N 3.507 112.315 108.800 0.014 0.000 2.258 104 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.233 104 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.233 104 G C 0.099 175.005 174.900 0.011 0.000 1.006 104 G CA 0.276 45.382 45.100 0.009 0.000 0.620 104 G HN 0.600 nan 8.290 nan 0.000 0.511 105 E N 0.613 120.825 120.200 0.019 0.000 2.312 105 E HA 0.521 4.870 4.350 -0.001 0.000 0.259 105 E C -0.042 176.580 176.600 0.036 0.000 1.122 105 E CA -0.456 55.955 56.400 0.019 0.000 0.922 105 E CB 1.171 30.886 29.700 0.026 0.000 1.109 105 E HN 0.412 nan 8.360 nan 0.000 0.442 106 E N 1.207 121.427 120.200 0.033 0.000 2.202 106 E HA 0.406 4.755 4.350 -0.001 0.000 0.272 106 E C -1.194 175.491 176.600 0.142 0.000 0.951 106 E CA -0.683 55.762 56.400 0.075 0.000 0.813 106 E CB 1.011 30.741 29.700 0.050 0.000 1.151 106 E HN 0.373 nan 8.360 nan 0.000 0.398 107 I N -0.426 120.272 120.570 0.213 0.000 2.934 107 I HA 0.846 5.015 4.170 -0.001 0.000 0.306 107 I C -0.322 176.000 176.117 0.341 0.000 1.110 107 I CA -0.573 60.898 61.300 0.285 0.000 1.019 107 I CB 2.211 40.390 38.000 0.298 0.000 1.227 107 I HN 0.472 nan 8.210 nan 0.000 0.434 108 G N 1.950 110.932 108.800 0.303 0.000 2.694 108 G HA2 0.798 4.758 3.960 -0.001 0.000 0.290 108 G HA3 0.798 4.758 3.960 -0.001 0.000 0.290 108 G C -1.850 172.824 174.900 -0.377 0.000 1.386 108 G CA -0.731 44.442 45.100 0.121 0.000 0.872 108 G HN 1.160 nan 8.290 nan 0.000 0.475 109 Y N -2.839 117.181 120.300 -0.467 0.000 2.779 109 Y HA 0.675 5.224 4.550 -0.001 0.000 0.340 109 Y C -1.025 174.867 175.900 -0.013 0.000 1.252 109 Y CA -1.564 56.162 58.100 -0.623 0.000 1.072 109 Y CB 0.711 39.050 38.460 -0.201 0.000 1.343 109 Y HN 0.511 nan 8.280 nan 0.000 0.450 110 V N 2.221 122.315 119.914 0.300 0.000 2.607 110 V HA 0.177 4.296 4.120 -0.001 0.000 0.289 110 V C -0.267 176.042 176.094 0.358 0.000 1.053 110 V CA -0.299 62.205 62.300 0.339 0.000 0.996 110 V CB 0.826 32.831 31.823 0.303 0.000 0.995 110 V HN 0.898 nan 8.190 nan 0.000 0.476 111 H N 6.734 125.882 119.070 0.130 0.000 2.551 111 H HA 0.447 5.003 4.556 -0.001 0.000 0.321 111 H C -2.597 172.746 175.328 0.026 0.000 1.028 111 H CA -2.187 53.903 56.048 0.070 0.000 1.215 111 H CB 2.274 32.033 29.762 -0.005 0.000 1.414 111 H HN 0.472 nan 8.280 nan 0.000 0.480 112 P HA 0.174 nan 4.420 nan 0.000 0.292 112 P C -0.778 176.560 177.300 0.063 0.000 1.283 112 P CA -0.224 62.830 63.100 -0.078 0.000 0.835 112 P CB 2.584 34.094 31.700 -0.317 0.000 1.017 113 S N 2.249 118.053 115.700 0.174 0.000 4.247 113 S HA 0.223 4.693 4.470 -0.001 0.000 0.246 113 S C -1.109 173.602 174.600 0.184 0.000 1.061 113 S CA -0.376 57.962 58.200 0.230 0.000 1.277 113 S CB 0.028 63.477 63.200 0.415 0.000 1.801 113 S HN 0.302 nan 8.310 nan 0.000 0.614 114 Y N 3.506 123.749 120.300 -0.096 0.000 2.518 114 Y HA 0.521 5.070 4.550 -0.001 0.000 0.344 114 Y C 1.650 177.227 175.900 -0.538 0.000 0.982 114 Y CA -0.991 56.847 58.100 -0.436 0.000 1.234 114 Y CB 0.723 38.627 38.460 -0.928 0.000 1.114 114 Y HN 0.765 nan 8.280 nan 0.000 0.515 115 S N 3.913 119.490 115.700 -0.205 0.000 2.465 115 S HA -0.264 4.206 4.470 -0.001 0.000 0.241 115 S C 1.748 176.128 174.600 -0.366 0.000 1.000 115 S CA 1.031 59.142 58.200 -0.147 0.000 0.964 115 S CB -0.776 62.485 63.200 0.102 0.000 0.763 115 S HN 0.772 nan 8.310 nan 0.000 0.512 116 Y N 1.686 121.379 120.300 -1.011 0.000 2.403 116 Y HA -0.040 4.509 4.550 -0.001 0.000 0.291 116 Y C 1.554 176.957 175.900 -0.828 0.000 1.143 116 Y CA 0.277 57.726 58.100 -1.084 0.000 1.257 116 Y CB -0.664 36.695 38.460 -1.834 0.000 0.984 116 Y HN 0.250 nan 8.280 nan 0.000 0.550 117 Y N -0.969 118.782 120.300 -0.914 0.000 2.207 117 Y HA -0.119 4.430 4.550 -0.001 0.000 0.287 117 Y C 2.682 178.206 175.900 -0.627 0.000 1.156 117 Y CA 1.143 58.667 58.100 -0.960 0.000 1.182 117 Y CB -1.214 36.501 38.460 -1.242 0.000 0.979 117 Y HN 0.109 nan 8.280 nan 0.000 0.521 118 G N -1.325 107.292 108.800 -0.305 0.000 2.403 118 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.216 118 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.216 118 G C 1.737 176.581 174.900 -0.094 0.000 1.154 118 G CA 1.364 46.485 45.100 0.035 0.000 0.784 118 G HN 0.349 nan 8.290 nan 0.000 0.538 119 T N 1.592 116.012 114.554 -0.223 0.000 2.746 119 T HA -0.045 4.304 4.350 -0.001 0.000 0.267 119 T C 2.409 176.914 174.700 -0.324 0.000 1.039 119 T CA 0.848 62.820 62.100 -0.214 0.000 1.142 119 T CB -0.212 68.560 68.868 -0.161 0.000 0.866 119 T HN 0.139 nan 8.240 nan 0.000 0.444 120 L N 0.701 121.578 121.223 -0.576 0.000 2.083 120 L HA -0.087 4.253 4.340 -0.001 0.000 0.209 120 L C 3.054 179.816 176.870 -0.180 0.000 1.083 120 L CA 1.162 55.743 54.840 -0.433 0.000 0.752 120 L CB -0.690 41.054 42.059 -0.524 0.000 0.899 120 L HN 0.256 nan 8.230 nan 0.000 0.433 121 A N -0.112 122.639 122.820 -0.116 0.000 1.902 121 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 121 A C 2.160 179.741 177.584 -0.005 0.000 1.181 121 A CA 1.557 53.595 52.037 0.001 0.000 0.623 121 A CB -0.409 18.638 19.000 0.078 0.000 0.818 121 A HN 0.429 nan 8.150 nan 0.000 0.443 122 E N -0.359 119.826 120.200 -0.025 0.000 2.118 122 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 122 E C 1.969 178.560 176.600 -0.015 0.000 0.992 122 E CA 1.335 57.728 56.400 -0.012 0.000 0.804 122 E CB -0.263 29.430 29.700 -0.011 0.000 0.741 122 E HN 0.420 nan 8.360 nan 0.000 0.458 123 V N 1.022 120.915 119.914 -0.035 0.000 2.343 123 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 123 V C 2.386 178.473 176.094 -0.011 0.000 1.051 123 V CA 1.992 64.278 62.300 -0.024 0.000 1.036 123 V CB -0.433 31.367 31.823 -0.039 0.000 0.654 123 V HN 0.215 nan 8.190 nan 0.000 0.451 124 Q N 0.538 120.332 119.800 -0.009 0.000 2.230 124 Q HA 0.053 4.392 4.340 -0.001 0.000 0.202 124 Q C 1.570 177.577 176.000 0.011 0.000 0.963 124 Q CA 1.541 57.347 55.803 0.006 0.000 0.866 124 Q CB -0.014 28.736 28.738 0.021 0.000 0.931 124 Q HN 0.683 nan 8.270 nan 0.000 0.452 125 G N -1.466 107.340 108.800 0.011 0.000 2.134 125 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.209 125 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.209 125 G C 0.025 174.938 174.900 0.021 0.000 0.993 125 G CA 0.072 45.179 45.100 0.013 0.000 0.669 125 G HN 0.712 nan 8.290 nan 0.000 0.519 126 A N 0.097 122.937 122.820 0.033 0.000 2.316 126 A HA 0.805 5.124 4.320 -0.001 0.000 0.284 126 A C 0.796 178.411 177.584 0.051 0.000 1.115 126 A CA -0.231 51.835 52.037 0.049 0.000 0.812 126 A CB 0.465 19.511 19.000 0.077 0.000 1.064 126 A HN 0.504 nan 8.150 nan 0.000 0.489 127 R N 0.236 120.765 120.500 0.048 0.000 2.582 127 R HA 0.464 4.804 4.340 -0.001 0.000 0.271 127 R C -0.964 175.377 176.300 0.068 0.000 1.078 127 R CA -0.255 55.870 56.100 0.041 0.000 1.127 127 R CB 0.829 31.143 30.300 0.024 0.000 1.038 127 R HN 0.434 nan 8.270 nan 0.000 0.500 128 V N 2.409 122.352 119.914 0.048 0.000 2.540 128 V HA 0.431 4.550 4.120 -0.001 0.000 0.302 128 V C -0.312 175.761 176.094 -0.035 0.000 1.035 128 V CA -0.794 61.538 62.300 0.054 0.000 0.873 128 V CB 1.725 33.595 31.823 0.078 0.000 0.992 128 V HN 0.662 nan 8.190 nan 0.000 0.428 129 R N 2.585 123.054 120.500 -0.052 0.000 2.513 129 R HA 0.705 5.044 4.340 -0.001 0.000 0.301 129 R C -0.498 175.590 176.300 -0.355 0.000 0.968 129 R CA -0.251 55.738 56.100 -0.185 0.000 0.872 129 R CB 1.921 32.175 30.300 -0.077 0.000 1.177 129 R HN 0.907 nan 8.270 nan 0.000 0.444 130 T N 0.355 114.605 114.554 -0.506 0.000 2.918 130 T HA 0.627 4.977 4.350 -0.001 0.000 0.286 130 T C -0.543 173.882 174.700 -0.460 0.000 1.026 130 T CA -0.578 61.238 62.100 -0.473 0.000 1.031 130 T CB 1.176 69.746 68.868 -0.496 0.000 1.046 130 T HN 0.293 nan 8.240 nan 0.000 0.479 131 F N -0.064 119.917 119.950 0.051 0.000 2.551 131 F HA 0.678 5.204 4.527 -0.001 0.000 0.316 131 F C 0.943 176.813 175.800 0.116 0.000 1.089 131 F CA -0.802 57.269 58.000 0.119 0.000 0.915 131 F CB 2.193 41.317 39.000 0.207 0.000 1.186 131 F HN 1.024 nan 8.300 nan 0.000 0.456 132 G N 1.760 110.718 108.800 0.263 0.000 2.557 132 G HA2 0.651 4.611 3.960 -0.001 0.000 0.292 132 G HA3 0.651 4.611 3.960 -0.001 0.000 0.292 132 G C -0.979 173.973 174.900 0.086 0.000 1.237 132 G CA -0.671 44.510 45.100 0.136 0.000 0.978 132 G HN 0.542 nan 8.290 nan 0.000 0.498 133 L N -0.375 120.833 121.223 -0.024 0.000 2.322 133 L HA 0.507 4.846 4.340 -0.001 0.000 0.269 133 L C 1.057 177.896 176.870 -0.051 0.000 1.012 133 L CA -0.931 53.856 54.840 -0.089 0.000 0.815 133 L CB 2.266 44.149 42.059 -0.293 0.000 1.295 133 L HN 0.755 nan 8.230 nan 0.000 0.438 134 T N -2.374 112.154 114.554 -0.044 0.000 2.849 134 T HA 0.273 4.622 4.350 -0.001 0.000 0.276 134 T C 1.186 175.890 174.700 0.008 0.000 0.971 134 T CA -0.064 62.031 62.100 -0.008 0.000 0.949 134 T CB 1.361 70.226 68.868 -0.005 0.000 1.093 134 T HN 0.675 nan 8.240 nan 0.000 0.545 135 G N 0.229 109.044 108.800 0.024 0.000 2.448 135 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.219 135 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.219 135 G C 0.677 175.616 174.900 0.065 0.000 1.127 135 G CA 0.858 45.985 45.100 0.044 0.000 0.766 135 G HN 0.946 nan 8.290 nan 0.000 0.552 136 D N -1.995 118.431 120.400 0.044 0.000 2.460 136 D HA 0.207 4.846 4.640 -0.001 0.000 0.229 136 D C 0.582 176.943 176.300 0.101 0.000 1.170 136 D CA -1.292 52.735 54.000 0.045 0.000 0.827 136 D CB -0.488 40.309 40.800 -0.004 0.000 0.973 136 D HN 0.063 nan 8.370 nan 0.000 0.496 137 F N 0.665 120.570 119.950 -0.076 0.000 3.067 137 F HA -0.298 4.228 4.527 -0.001 0.000 0.279 137 F C -0.183 175.600 175.800 -0.028 0.000 0.945 137 F CA 0.503 58.455 58.000 -0.080 0.000 0.948 137 F CB -0.982 37.910 39.000 -0.180 0.000 0.898 137 F HN 0.114 nan 8.300 nan 0.000 0.746 138 R N 0.081 120.533 120.500 -0.080 0.000 2.873 138 R HA 0.703 5.043 4.340 -0.001 0.000 0.264 138 R C -0.111 176.173 176.300 -0.026 0.000 1.026 138 R CA -1.319 54.669 56.100 -0.186 0.000 1.002 138 R CB 1.375 31.442 30.300 -0.388 0.000 1.174 138 R HN 0.134 nan 8.270 nan 0.000 0.488 139 I N 2.068 122.673 120.570 0.058 0.000 2.517 139 I HA 0.096 4.266 4.170 -0.001 0.000 0.285 139 I C 0.496 176.649 176.117 0.059 0.000 1.106 139 I CA -0.044 61.261 61.300 0.008 0.000 1.402 139 I CB 1.040 38.899 38.000 -0.235 0.000 1.399 139 I HN 0.596 nan 8.210 nan 0.000 0.535 140 A N 5.016 127.900 122.820 0.107 0.000 2.409 140 A HA 0.512 4.832 4.320 -0.001 0.000 0.262 140 A C 1.176 178.896 177.584 0.227 0.000 1.113 140 A CA 0.289 52.405 52.037 0.133 0.000 0.790 140 A CB 0.178 19.243 19.000 0.108 0.000 1.046 140 A HN 1.172 nan 8.150 nan 0.000 0.496 141 G N 1.036 109.947 108.800 0.185 0.000 2.179 141 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.257 141 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.257 141 G C -0.004 175.048 174.900 0.254 0.000 1.010 141 G CA 0.418 45.650 45.100 0.220 0.000 0.736 141 G HN 1.045 nan 8.290 nan 0.000 0.513 142 F N 2.828 122.729 119.950 -0.082 0.000 2.529 142 F HA 0.470 4.997 4.527 -0.001 0.000 0.365 142 F C -0.363 175.346 175.800 -0.152 0.000 1.102 142 F CA -1.902 55.868 58.000 -0.384 0.000 1.271 142 F CB 0.632 39.333 39.000 -0.498 0.000 1.120 142 F HN 0.102 nan 8.300 nan 0.000 0.579 143 P HA 0.031 nan 4.420 nan 0.000 0.272 143 P C 0.163 177.322 177.300 -0.234 0.000 1.240 143 P CA -0.160 62.772 63.100 -0.280 0.000 0.791 143 P CB 0.760 32.310 31.700 -0.250 0.000 0.978 144 E N 0.296 120.433 120.200 -0.105 0.000 2.118 144 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 144 E C 0.916 177.470 176.600 -0.076 0.000 0.992 144 E CA 1.363 57.730 56.400 -0.054 0.000 0.804 144 E CB 0.118 29.798 29.700 -0.034 0.000 0.741 144 E HN 0.441 nan 8.360 nan 0.000 0.458 145 R N -0.312 120.112 120.500 -0.127 0.000 2.515 145 R HA 0.116 4.455 4.340 -0.001 0.000 0.291 145 R C -1.623 174.566 176.300 -0.185 0.000 1.046 145 R CA -0.569 55.459 56.100 -0.120 0.000 0.914 145 R CB 0.881 31.130 30.300 -0.084 0.000 1.191 145 R HN -0.136 nan 8.270 nan 0.000 0.435 146 Y N 4.520 124.611 120.300 -0.348 0.000 2.365 146 Y HA 0.112 4.661 4.550 -0.001 0.000 0.340 146 Y C 0.834 176.639 175.900 -0.159 0.000 1.016 146 Y CA -0.395 57.483 58.100 -0.369 0.000 1.196 146 Y CB 1.265 39.433 38.460 -0.488 0.000 1.167 146 Y HN 0.691 nan 8.280 nan 0.000 0.509 147 E N 3.734 123.503 120.200 -0.719 0.000 2.479 147 E HA 0.129 4.479 4.350 -0.001 0.000 0.193 147 E C 0.537 176.790 176.600 -0.578 0.000 1.049 147 E CA 0.264 56.364 56.400 -0.501 0.000 0.870 147 E CB -0.245 29.274 29.700 -0.303 0.000 0.944 147 E HN 0.770 nan 8.360 nan 0.000 0.492 148 G N 1.781 109.887 108.800 -1.156 0.000 2.554 148 G HA2 0.001 3.960 3.960 -0.001 0.000 0.238 148 G HA3 0.001 3.960 3.960 -0.001 0.000 0.238 148 G C 0.655 175.472 174.900 -0.138 0.000 1.259 148 G CA -0.471 44.322 45.100 -0.511 0.000 0.843 148 G HN -0.044 nan 8.290 nan 0.000 0.582 149 K N -0.485 119.905 120.400 -0.017 0.000 2.217 149 K HA 0.031 4.351 4.320 -0.001 0.000 0.202 149 K C 0.643 177.225 176.600 -0.031 0.000 1.051 149 K CA 0.590 56.880 56.287 0.004 0.000 0.952 149 K CB 0.021 32.562 32.500 0.069 0.000 0.736 149 K HN 0.260 nan 8.250 nan 0.000 0.453 150 V N 0.633 120.558 119.914 0.017 0.000 2.851 150 V HA 0.337 4.457 4.120 -0.001 0.000 0.307 150 V C -1.461 174.574 176.094 -0.099 0.000 1.129 150 V CA -1.087 61.107 62.300 -0.176 0.000 0.932 150 V CB 2.135 33.741 31.823 -0.362 0.000 1.024 150 V HN 0.021 nan 8.190 nan 0.000 0.426 151 F N 4.428 124.166 119.950 -0.352 0.000 2.493 151 F HA 0.782 5.308 4.527 -0.001 0.000 0.329 151 F C -1.142 174.351 175.800 -0.512 0.000 1.126 151 F CA -0.832 56.994 58.000 -0.290 0.000 0.937 151 F CB 1.444 40.301 39.000 -0.239 0.000 1.146 151 F HN 0.375 nan 8.300 nan 0.000 0.442 152 F N 7.090 126.586 119.950 -0.757 0.000 2.385 152 F HA 0.489 5.015 4.527 -0.001 0.000 0.360 152 F C -0.701 174.762 175.800 -0.563 0.000 1.122 152 F CA -0.777 56.796 58.000 -0.713 0.000 1.090 152 F CB 1.418 39.581 39.000 -1.395 0.000 1.150 152 F HN 0.276 nan 8.300 nan 0.000 0.472 153 L N 4.126 125.326 121.223 -0.039 0.000 2.318 153 L HA 0.491 4.830 4.340 -0.001 0.000 0.277 153 L C -0.224 176.767 176.870 0.201 0.000 1.008 153 L CA -0.081 54.805 54.840 0.076 0.000 0.846 153 L CB 1.039 43.091 42.059 -0.013 0.000 1.220 153 L HN 0.494 nan 8.230 nan 0.000 0.423 154 T N 2.736 117.499 114.554 0.348 0.000 2.779 154 T HA 0.370 4.719 4.350 -0.001 0.000 0.296 154 T C 0.067 175.064 174.700 0.496 0.000 0.938 154 T CA -0.021 62.335 62.100 0.427 0.000 1.119 154 T CB 0.353 69.499 68.868 0.464 0.000 0.891 154 T HN 0.641 nan 8.240 nan 0.000 0.526 155 T N 4.928 119.739 114.554 0.429 0.000 3.143 155 T HA 0.428 4.777 4.350 -0.001 0.000 0.312 155 T C -2.923 171.987 174.700 0.351 0.000 0.986 155 T CA -1.805 60.570 62.100 0.459 0.000 1.024 155 T CB 0.931 70.099 68.868 0.499 0.000 1.030 155 T HN 0.137 nan 8.240 nan 0.000 0.448 156 P HA 0.124 nan 4.420 nan 0.000 0.266 156 P C -0.521 177.027 177.300 0.412 0.000 1.193 156 P CA -0.085 63.208 63.100 0.322 0.000 0.770 156 P CB 0.318 32.180 31.700 0.271 0.000 0.836 157 N N 1.316 120.235 118.700 0.365 0.000 2.520 157 N HA 0.395 5.135 4.740 -0.001 0.000 0.273 157 N C -1.070 174.639 175.510 0.332 0.000 1.155 157 N CA -0.304 52.995 53.050 0.416 0.000 0.967 157 N CB 0.280 39.063 38.487 0.493 0.000 1.092 157 N HN 0.356 nan 8.380 nan 0.000 0.457 158 A N 3.839 126.795 122.820 0.226 0.000 2.350 158 A HA 0.529 4.848 4.320 -0.001 0.000 0.324 158 A C -1.941 175.633 177.584 -0.017 0.000 1.118 158 A CA -1.442 50.555 52.037 -0.067 0.000 0.783 158 A CB 1.549 20.405 19.000 -0.242 0.000 1.236 158 A HN 0.767 nan 8.150 nan 0.000 0.457 159 P HA 0.037 nan 4.420 nan 0.000 0.245 159 P C 0.993 178.333 177.300 0.068 0.000 1.206 159 P CA 0.387 63.414 63.100 -0.121 0.000 0.781 159 P CB 0.223 31.859 31.700 -0.108 0.000 0.994 160 L N -1.034 120.224 121.223 0.058 0.000 2.109 160 L HA 0.082 4.422 4.340 -0.001 0.000 0.207 160 L C 2.218 179.217 176.870 0.215 0.000 1.086 160 L CA 1.721 56.632 54.840 0.119 0.000 0.760 160 L CB -1.092 41.071 42.059 0.174 0.000 0.910 160 L HN 0.149 nan 8.230 nan 0.000 0.437 161 G N -1.754 107.197 108.800 0.252 0.000 2.491 161 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.203 161 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.203 161 G C -2.224 172.597 174.900 -0.132 0.000 1.052 161 G CA -0.470 44.668 45.100 0.063 0.000 0.675 161 G HN 0.194 nan 8.290 nan 0.000 0.504 162 P HA 0.483 nan 4.420 nan 0.000 0.272 162 P C -0.053 177.035 177.300 -0.353 0.000 1.223 162 P CA 0.350 63.105 63.100 -0.575 0.000 0.784 162 P CB 1.258 32.141 31.700 -1.363 0.000 0.923 163 S N 1.224 116.794 115.700 -0.216 0.000 2.616 163 S HA 0.478 4.947 4.470 -0.001 0.000 0.277 163 S C -0.353 174.207 174.600 -0.066 0.000 1.234 163 S CA -0.278 57.908 58.200 -0.024 0.000 1.028 163 S CB 0.050 63.286 63.200 0.060 0.000 0.988 163 S HN 0.199 nan 8.310 nan 0.000 0.522 164 F N 2.356 122.441 119.950 0.225 0.000 2.404 164 F HA 0.365 4.892 4.527 -0.001 0.000 0.345 164 F C -1.961 173.954 175.800 0.191 0.000 1.110 164 F CA -2.018 56.144 58.000 0.269 0.000 1.130 164 F CB 0.236 39.419 39.000 0.305 0.000 1.129 164 F HN 0.300 nan 8.300 nan 0.000 0.500 165 P HA -0.056 nan 4.420 nan 0.000 0.266 165 P C 0.789 178.225 177.300 0.227 0.000 1.195 165 P CA -0.087 63.145 63.100 0.220 0.000 0.768 165 P CB 0.657 32.464 31.700 0.178 0.000 0.838 166 L N 4.018 125.337 121.223 0.159 0.000 2.043 166 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 166 L C 2.081 179.024 176.870 0.122 0.000 1.075 166 L CA 2.237 57.156 54.840 0.131 0.000 0.752 166 L CB -1.059 41.065 42.059 0.108 0.000 0.891 166 L HN 0.464 nan 8.230 nan 0.000 0.432 167 E N -1.729 118.550 120.200 0.130 0.000 2.118 167 E HA -0.335 4.014 4.350 -0.001 0.000 0.195 167 E C 2.104 178.792 176.600 0.146 0.000 0.992 167 E CA 2.038 58.512 56.400 0.123 0.000 0.804 167 E CB -1.174 28.594 29.700 0.114 0.000 0.741 167 E HN 0.607 nan 8.360 nan 0.000 0.458 168 Y N 0.950 121.276 120.300 0.043 0.000 2.286 168 Y HA 0.110 4.659 4.550 -0.001 0.000 0.293 168 Y C 1.898 177.762 175.900 -0.060 0.000 1.124 168 Y CA 1.001 59.106 58.100 0.008 0.000 1.178 168 Y CB -0.065 38.436 38.460 0.069 0.000 1.010 168 Y HN 0.030 nan 8.280 nan 0.000 0.536 169 I N 0.042 120.545 120.570 -0.112 0.000 2.394 169 I HA -0.266 3.904 4.170 -0.001 0.000 0.251 169 I C 2.072 178.027 176.117 -0.270 0.000 1.136 169 I CA 1.888 63.028 61.300 -0.267 0.000 1.425 169 I CB -0.441 37.508 38.000 -0.084 0.000 1.079 169 I HN 0.205 nan 8.210 nan 0.000 0.425 170 D N 1.014 121.344 120.400 -0.117 0.000 2.117 170 D HA -0.276 4.364 4.640 -0.001 0.000 0.197 170 D C 2.151 178.373 176.300 -0.131 0.000 0.987 170 D CA 1.372 55.337 54.000 -0.059 0.000 0.829 170 D CB 0.040 40.902 40.800 0.104 0.000 0.961 170 D HN 0.306 nan 8.370 nan 0.000 0.460 171 E N -0.311 119.803 120.200 -0.144 0.000 2.077 171 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 171 E C 2.265 178.703 176.600 -0.271 0.000 0.989 171 E CA 0.736 57.047 56.400 -0.149 0.000 0.800 171 E CB -0.100 29.541 29.700 -0.099 0.000 0.746 171 E HN 0.389 nan 8.360 nan 0.000 0.452 172 L N 0.355 121.281 121.223 -0.495 0.000 2.083 172 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 172 L C 2.706 179.349 176.870 -0.378 0.000 1.083 172 L CA 0.983 55.482 54.840 -0.568 0.000 0.752 172 L CB -0.511 41.017 42.059 -0.884 0.000 0.899 172 L HN 0.207 nan 8.230 nan 0.000 0.433 173 A N 0.265 122.840 122.820 -0.407 0.000 1.902 173 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 173 A C 2.373 179.796 177.584 -0.268 0.000 1.181 173 A CA 1.453 53.229 52.037 -0.435 0.000 0.623 173 A CB -0.447 18.015 19.000 -0.896 0.000 0.818 173 A HN 0.342 nan 8.150 nan 0.000 0.443 174 R N -0.945 119.449 120.500 -0.178 0.000 2.189 174 R HA 0.021 4.360 4.340 -0.001 0.000 0.218 174 R C 1.957 178.235 176.300 -0.038 0.000 1.074 174 R CA 1.031 57.109 56.100 -0.037 0.000 0.991 174 R CB -0.141 30.174 30.300 0.024 0.000 0.883 174 R HN 0.454 nan 8.270 nan 0.000 0.457 175 R N -0.600 119.867 120.500 -0.055 0.000 2.300 175 R HA 0.143 4.483 4.340 -0.001 0.000 0.199 175 R C 0.131 176.440 176.300 0.014 0.000 0.920 175 R CA -0.014 56.084 56.100 -0.004 0.000 1.046 175 R CB 0.388 30.727 30.300 0.064 0.000 0.984 175 R HN 0.043 nan 8.270 nan 0.000 0.493 176 C N 1.084 120.378 119.300 -0.011 0.000 2.325 176 C HA 0.353 4.812 4.460 -0.001 0.000 0.347 176 C C 1.690 176.667 174.990 -0.021 0.000 1.263 176 C CA -0.607 58.429 59.018 0.030 0.000 1.806 176 C CB 0.781 28.525 27.740 0.007 0.000 2.405 176 C HN 0.477 nan 8.230 nan 0.000 0.537 177 A N 3.269 126.067 122.820 -0.037 0.000 2.066 177 A HA 0.335 4.654 4.320 -0.001 0.000 0.218 177 A C 1.223 178.764 177.584 -0.072 0.000 1.157 177 A CA 1.205 53.202 52.037 -0.065 0.000 0.670 177 A CB -0.251 18.691 19.000 -0.097 0.000 0.804 177 A HN 0.934 nan 8.150 nan 0.000 0.453 181 V N 6.116 125.884 119.914 -0.244 0.000 2.350 181 V HA 0.453 4.572 4.120 -0.001 0.000 0.276 181 V C 0.131 176.202 176.094 -0.038 0.000 1.028 181 V CA -0.370 61.834 62.300 -0.160 0.000 0.860 181 V CB 1.409 33.094 31.823 -0.230 0.000 0.990 181 V HN 0.605 nan 8.190 nan 0.000 0.453 182 L N 4.419 125.643 121.223 0.002 0.000 2.270 182 L HA 0.403 4.742 4.340 -0.001 0.000 0.286 182 L C 0.175 177.105 176.870 0.100 0.000 1.059 182 L CA -0.369 54.503 54.840 0.053 0.000 0.839 182 L CB 0.756 42.836 42.059 0.035 0.000 1.221 182 L HN 0.548 nan 8.230 nan 0.000 0.431 183 D N 4.129 124.628 120.400 0.165 0.000 2.383 183 D HA 0.009 4.649 4.640 -0.001 0.000 0.245 183 D C 0.302 176.701 176.300 0.166 0.000 1.263 183 D CA 0.100 54.212 54.000 0.187 0.000 0.936 183 D CB 0.653 41.636 40.800 0.305 0.000 1.053 183 D HN 0.496 nan 8.370 nan 0.000 0.507 184 E N 2.405 122.667 120.200 0.103 0.000 2.411 184 E HA 0.044 4.394 4.350 -0.001 0.000 0.228 184 E C 0.954 177.583 176.600 0.048 0.000 1.169 184 E CA -0.115 56.347 56.400 0.104 0.000 1.421 184 E CB 0.391 30.134 29.700 0.071 0.000 1.333 184 E HN 0.423 nan 8.360 nan 0.000 0.434 185 T N 0.017 114.550 114.554 -0.035 0.000 2.778 185 T HA -0.186 4.164 4.350 -0.001 0.000 0.269 185 T C 0.755 175.262 174.700 -0.322 0.000 1.050 185 T CA 1.404 63.344 62.100 -0.266 0.000 1.137 185 T CB -0.102 68.442 68.868 -0.540 0.000 0.860 185 T HN 0.372 nan 8.240 nan 0.000 0.468 186 Y N -0.283 120.163 120.300 0.244 0.000 2.507 186 Y HA 0.607 5.156 4.550 -0.001 0.000 0.254 186 Y C 1.970 178.030 175.900 0.267 0.000 1.171 186 Y CA -0.755 57.571 58.100 0.376 0.000 1.238 186 Y CB -0.359 38.376 38.460 0.458 0.000 1.148 186 Y HN 0.132 nan 8.280 nan 0.000 0.525 187 A N 0.184 123.141 122.820 0.228 0.000 2.019 187 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 187 A C 1.861 179.479 177.584 0.057 0.000 1.164 187 A CA 1.712 53.840 52.037 0.153 0.000 0.644 187 A CB -0.264 18.803 19.000 0.113 0.000 0.805 187 A HN 0.369 nan 8.150 nan 0.000 0.449 188 E N -1.030 119.112 120.200 -0.095 0.000 2.338 188 E HA -0.084 4.266 4.350 -0.001 0.000 0.197 188 E C 0.855 177.262 176.600 -0.323 0.000 1.007 188 E CA 0.916 57.158 56.400 -0.262 0.000 0.849 188 E CB -0.265 29.157 29.700 -0.463 0.000 0.774 188 E HN 0.747 nan 8.360 nan 0.000 0.506 189 F N -0.367 119.633 119.950 0.084 0.000 2.776 189 F HA 0.335 4.861 4.527 -0.001 0.000 0.300 189 F C 1.043 176.862 175.800 0.032 0.000 1.116 189 F CA -0.183 57.847 58.000 0.050 0.000 1.375 189 F CB -0.158 38.876 39.000 0.057 0.000 1.109 189 F HN -0.121 nan 8.300 nan 0.000 0.585 190 A N 0.148 123.075 122.820 0.178 0.000 2.257 190 A HA 0.324 4.643 4.320 -0.001 0.000 0.289 190 A C 1.275 178.907 177.584 0.080 0.000 1.095 190 A CA -0.359 51.749 52.037 0.120 0.000 0.836 190 A CB 0.446 19.521 19.000 0.125 0.000 1.111 190 A HN 0.338 nan 8.150 nan 0.000 0.497 191 E N -0.551 119.686 120.200 0.061 0.000 2.299 191 E HA 0.050 4.399 4.350 -0.001 0.000 0.193 191 E C 0.286 176.919 176.600 0.055 0.000 0.998 191 E CA 0.998 57.428 56.400 0.049 0.000 0.851 191 E CB 0.080 29.800 29.700 0.034 0.000 0.795 191 E HN 0.704 nan 8.360 nan 0.000 0.492 192 S N -0.086 115.655 115.700 0.068 0.000 2.636 192 S HA 0.444 4.913 4.470 -0.001 0.000 0.268 192 S C -1.124 173.532 174.600 0.094 0.000 1.159 192 S CA -1.143 57.102 58.200 0.076 0.000 0.815 192 S CB 1.564 64.807 63.200 0.071 0.000 1.130 192 S HN 0.192 nan 8.310 nan 0.000 0.471 193 N N -0.935 117.824 118.700 0.098 0.000 2.902 193 N HA 0.737 5.477 4.740 -0.001 0.000 0.268 193 N C -0.510 175.065 175.510 0.108 0.000 1.450 193 N CA -0.679 52.435 53.050 0.107 0.000 0.819 193 N CB 1.004 39.549 38.487 0.097 0.000 1.540 193 N HN 0.967 nan 8.380 nan 0.000 0.545 194 A N -0.333 122.550 122.820 0.106 0.000 2.545 194 A HA 0.360 4.679 4.320 -0.001 0.000 0.277 194 A C 1.117 178.770 177.584 0.115 0.000 1.301 194 A CA -0.511 51.590 52.037 0.107 0.000 0.935 194 A CB -0.980 18.079 19.000 0.099 0.000 1.093 194 A HN 0.624 nan 8.150 nan 0.000 0.519 195 L N -0.693 120.604 121.223 0.124 0.000 2.081 195 L HA -0.229 4.110 4.340 -0.001 0.000 0.212 195 L C 2.537 179.580 176.870 0.288 0.000 1.080 195 L CA 1.793 56.747 54.840 0.190 0.000 0.754 195 L CB -0.204 42.000 42.059 0.241 0.000 0.893 195 L HN 0.540 nan 8.230 nan 0.000 0.433 196 E N 0.680 121.000 120.200 0.201 0.000 2.209 196 E HA -0.211 4.139 4.350 -0.001 0.000 0.196 196 E C 2.069 178.789 176.600 0.199 0.000 0.993 196 E CA 1.225 57.726 56.400 0.168 0.000 0.819 196 E CB -0.258 29.504 29.700 0.103 0.000 0.745 196 E HN 0.455 nan 8.360 nan 0.000 0.477 197 L N -0.619 120.727 121.223 0.205 0.000 2.362 197 L HA -0.094 4.245 4.340 -0.001 0.000 0.219 197 L C 2.130 179.174 176.870 0.289 0.000 1.134 197 L CA 0.353 55.349 54.840 0.261 0.000 0.807 197 L CB -0.221 41.954 42.059 0.193 0.000 0.927 197 L HN 0.081 nan 8.230 nan 0.000 0.447 198 V N -0.142 119.942 119.914 0.284 0.000 2.515 198 V HA -0.209 3.910 4.120 -0.001 0.000 0.250 198 V C 2.529 178.907 176.094 0.473 0.000 1.058 198 V CA 1.568 64.061 62.300 0.321 0.000 1.064 198 V CB -0.547 31.455 31.823 0.298 0.000 0.675 198 V HN 0.454 nan 8.190 nan 0.000 0.461 199 R N -0.277 120.502 120.500 0.465 0.000 2.080 199 R HA -0.007 4.332 4.340 -0.001 0.000 0.222 199 R C 2.512 178.946 176.300 0.223 0.000 1.107 199 R CA 0.962 57.306 56.100 0.406 0.000 0.980 199 R CB -0.299 30.110 30.300 0.182 0.000 0.879 199 R HN 0.374 nan 8.270 nan 0.000 0.439 200 R N 0.457 121.034 120.500 0.128 0.000 2.075 200 R HA -0.068 4.272 4.340 -0.001 0.000 0.232 200 R C 0.128 176.294 176.300 -0.222 0.000 1.126 200 R CA 1.347 57.405 56.100 -0.070 0.000 0.963 200 R CB 0.081 30.298 30.300 -0.138 0.000 0.858 200 R HN 0.263 nan 8.270 nan 0.000 0.435 201 H N -1.590 117.525 119.070 0.075 0.000 2.649 201 H HA 0.246 4.801 4.556 -0.001 0.000 0.337 201 H C 0.259 175.606 175.328 0.031 0.000 1.282 201 H CA -0.532 55.537 56.048 0.036 0.000 1.333 201 H CB 1.387 31.151 29.762 0.004 0.000 1.787 201 H HN 0.016 nan 8.280 nan 0.000 0.632 202 E N -0.197 120.082 120.200 0.132 0.000 2.465 202 E HA -0.024 4.326 4.350 -0.001 0.000 0.209 202 E C 0.427 177.021 176.600 -0.010 0.000 0.951 202 E CA 0.113 56.532 56.400 0.032 0.000 0.997 202 E CB 0.439 30.144 29.700 0.008 0.000 1.025 202 E HN 0.511 nan 8.360 nan 0.000 0.500 203 N N 0.683 119.380 118.700 -0.006 0.000 2.251 203 N HA 0.026 4.765 4.740 -0.001 0.000 0.217 203 N C -0.326 175.105 175.510 -0.132 0.000 1.124 203 N CA 0.062 53.051 53.050 -0.102 0.000 0.843 203 N CB 0.588 39.005 38.487 -0.117 0.000 1.024 203 N HN -0.153 nan 8.380 nan 0.000 0.501 204 V N 0.882 120.758 119.914 -0.064 0.000 2.483 204 V HA 0.469 4.589 4.120 -0.001 0.000 0.295 204 V C -0.264 175.800 176.094 -0.050 0.000 1.035 204 V CA -0.775 61.483 62.300 -0.070 0.000 0.896 204 V CB 1.899 33.711 31.823 -0.019 0.000 0.986 204 V HN -0.041 nan 8.190 nan 0.000 0.447 205 V N 5.018 124.890 119.914 -0.070 0.000 2.709 205 V HA 0.563 4.682 4.120 -0.001 0.000 0.308 205 V C -0.525 175.548 176.094 -0.036 0.000 1.062 205 V CA -0.658 61.612 62.300 -0.050 0.000 0.901 205 V CB 2.292 34.086 31.823 -0.048 0.000 1.003 205 V HN 0.563 nan 8.190 nan 0.000 0.425 206 V N 3.171 123.057 119.914 -0.047 0.000 2.495 206 V HA 0.653 4.772 4.120 -0.001 0.000 0.298 206 V C 0.214 176.281 176.094 -0.045 0.000 1.031 206 V CA -0.367 61.907 62.300 -0.044 0.000 0.871 206 V CB 2.298 34.069 31.823 -0.086 0.000 0.988 206 V HN 1.059 nan 8.190 nan 0.000 0.432 207 T N 3.354 117.908 114.554 0.000 0.000 2.888 207 T HA 0.802 5.151 4.350 -0.001 0.000 0.284 207 T C -0.486 174.207 174.700 -0.012 0.000 1.017 207 T CA -0.913 61.192 62.100 0.009 0.000 1.022 207 T CB 2.031 70.938 68.868 0.066 0.000 1.013 207 T HN 0.474 nan 8.240 nan 0.000 0.465 208 R N 0.713 121.200 120.500 -0.021 0.000 2.808 208 R HA 0.817 5.157 4.340 -0.001 0.000 0.272 208 R C -0.777 175.525 176.300 0.004 0.000 0.995 208 R CA -0.737 55.357 56.100 -0.011 0.000 0.917 208 R CB 1.871 32.161 30.300 -0.016 0.000 1.217 208 R HN 0.891 nan 8.270 nan 0.000 0.471 209 T N -0.059 114.503 114.554 0.014 0.000 2.894 209 T HA 0.373 4.722 4.350 -0.001 0.000 0.309 209 T C -0.327 174.411 174.700 0.064 0.000 1.208 209 T CA -0.465 61.641 62.100 0.011 0.000 1.016 209 T CB 1.034 69.886 68.868 -0.026 0.000 1.192 209 T HN 0.228 nan 8.240 nan 0.000 0.491 210 L N 2.913 124.162 121.223 0.043 0.000 2.592 210 L HA 0.335 4.674 4.340 -0.001 0.000 0.227 210 L C 2.469 179.441 176.870 0.171 0.000 1.127 210 L CA 0.740 55.649 54.840 0.116 0.000 0.884 210 L CB -0.290 41.727 42.059 -0.070 0.000 1.065 210 L HN 0.622 nan 8.230 nan 0.000 0.457 211 S N -0.448 115.311 115.700 0.097 0.000 2.382 211 S HA -0.110 4.359 4.470 -0.001 0.000 0.228 211 S C 1.872 176.553 174.600 0.134 0.000 1.027 211 S CA 1.201 59.454 58.200 0.089 0.000 0.991 211 S CB 0.065 63.283 63.200 0.031 0.000 0.823 211 S HN 0.369 nan 8.310 nan 0.000 0.469 212 K N 1.241 121.737 120.400 0.160 0.000 2.157 212 K HA 0.179 4.499 4.320 -0.001 0.000 0.207 212 K C 2.521 179.336 176.600 0.359 0.000 1.030 212 K CA 1.246 57.699 56.287 0.275 0.000 0.965 212 K CB -1.171 31.535 32.500 0.343 0.000 0.877 212 K HN 0.458 nan 8.250 nan 0.000 0.460 213 S N 0.184 116.011 115.700 0.211 0.000 2.428 213 S HA -0.080 4.389 4.470 -0.001 0.000 0.230 213 S C 1.573 176.104 174.600 -0.114 0.000 1.014 213 S CA 0.676 58.819 58.200 -0.096 0.000 0.957 213 S CB -0.399 62.493 63.200 -0.513 0.000 0.784 213 S HN 0.277 nan 8.310 nan 0.000 0.499 214 Y N 1.609 121.959 120.300 0.083 0.000 2.555 214 Y HA 0.401 4.950 4.550 -0.001 0.000 0.259 214 Y C 0.916 176.905 175.900 0.147 0.000 1.179 214 Y CA -0.259 57.909 58.100 0.114 0.000 1.230 214 Y CB -0.035 38.475 38.460 0.083 0.000 1.146 214 Y HN 0.141 nan 8.280 nan 0.000 0.526 215 S N 0.748 116.604 115.700 0.259 0.000 3.641 215 S HA -0.203 4.266 4.470 -0.001 0.000 0.346 215 S C 0.192 174.895 174.600 0.171 0.000 1.074 215 S CA 0.703 59.029 58.200 0.209 0.000 1.026 215 S CB -1.756 61.585 63.200 0.235 0.000 0.908 215 S HN 0.499 nan 8.310 nan 0.000 0.479 216 L N -0.778 120.541 121.223 0.160 0.000 3.209 216 L HA 0.389 4.728 4.340 -0.001 0.000 0.279 216 L C 1.680 178.596 176.870 0.076 0.000 1.301 216 L CA 0.358 55.263 54.840 0.108 0.000 1.004 216 L CB 0.072 42.190 42.059 0.099 0.000 1.402 216 L HN 0.432 nan 8.230 nan 0.000 0.577 217 A N 0.122 122.988 122.820 0.076 0.000 2.070 217 A HA 0.075 4.394 4.320 -0.001 0.000 0.220 217 A C 1.426 179.029 177.584 0.032 0.000 1.159 217 A CA 1.326 53.394 52.037 0.051 0.000 0.656 217 A CB -0.394 18.638 19.000 0.053 0.000 0.800 217 A HN 0.442 nan 8.150 nan 0.000 0.453 221 I N 1.674 122.246 120.570 0.004 0.000 2.499 221 I HA 0.671 4.841 4.170 -0.001 0.000 0.288 221 I C 0.282 176.395 176.117 -0.007 0.000 1.048 221 I CA -0.648 60.650 61.300 -0.003 0.000 1.062 221 I CB 2.381 40.369 38.000 -0.020 0.000 1.238 221 I HN 0.710 nan 8.210 nan 0.000 0.426 222 G N 5.391 114.192 108.800 0.002 0.000 2.766 222 G HA2 0.894 4.853 3.960 -0.001 0.000 0.288 222 G HA3 0.894 4.853 3.960 -0.001 0.000 0.288 222 G C -1.525 173.384 174.900 0.015 0.000 1.408 222 G CA -0.594 44.510 45.100 0.006 0.000 0.852 222 G HN 0.544 nan 8.290 nan 0.000 0.487 223 L N -3.413 117.821 121.223 0.018 0.000 2.720 223 L HA 0.995 5.334 4.340 -0.001 0.000 0.261 223 L C -0.573 176.302 176.870 0.007 0.000 1.046 223 L CA -1.445 53.408 54.840 0.021 0.000 0.886 223 L CB 1.405 43.486 42.059 0.036 0.000 1.493 223 L HN 1.365 nan 8.230 nan 0.000 0.407 224 A N 1.079 123.900 122.820 0.003 0.000 2.449 224 A HA 0.929 5.248 4.320 -0.001 0.000 0.302 224 A C -1.108 176.446 177.584 -0.049 0.000 1.048 224 A CA -0.432 51.596 52.037 -0.015 0.000 0.708 224 A CB 1.276 20.289 19.000 0.020 0.000 1.274 224 A HN 0.736 nan 8.150 nan 0.000 0.410 225 I N 1.410 121.912 120.570 -0.113 0.000 2.406 225 I HA 0.696 4.865 4.170 -0.001 0.000 0.290 225 I C 0.311 176.358 176.117 -0.117 0.000 0.999 225 I CA -0.172 61.015 61.300 -0.189 0.000 1.124 225 I CB 1.834 39.551 38.000 -0.473 0.000 1.289 225 I HN 0.903 nan 8.210 nan 0.000 0.441 226 A N 5.545 128.338 122.820 -0.044 0.000 2.536 226 A HA 0.720 5.040 4.320 -0.001 0.000 0.293 226 A C -1.043 176.419 177.584 -0.205 0.000 1.119 226 A CA -0.859 51.145 52.037 -0.056 0.000 0.654 226 A CB 1.327 20.296 19.000 -0.050 0.000 1.291 226 A HN 0.496 nan 8.150 nan 0.000 0.439 227 R N 0.098 120.382 120.500 -0.360 0.000 2.679 227 R HA 0.214 4.553 4.340 -0.001 0.000 0.268 227 R C -1.896 174.053 176.300 -0.584 0.000 1.044 227 R CA -1.706 53.936 56.100 -0.763 0.000 1.105 227 R CB -0.487 29.533 30.300 -0.467 0.000 0.989 227 R HN 0.378 nan 8.270 nan 0.000 0.447 228 P HA -0.178 nan 4.420 nan 0.000 0.217 228 P C 0.503 177.691 177.300 -0.188 0.000 1.151 228 P CA 1.406 64.285 63.100 -0.367 0.000 0.849 228 P CB 0.321 31.841 31.700 -0.300 0.000 0.787 229 E N -1.031 119.062 120.200 -0.180 0.000 2.153 229 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 229 E C 1.954 178.521 176.600 -0.056 0.000 0.988 229 E CA 0.856 57.200 56.400 -0.094 0.000 0.811 229 E CB -1.014 28.641 29.700 -0.074 0.000 0.746 229 E HN 0.074 nan 8.360 nan 0.000 0.466 230 V N 0.864 120.750 119.914 -0.048 0.000 2.323 230 V HA -0.193 3.926 4.120 -0.001 0.000 0.244 230 V C 2.049 178.146 176.094 0.005 0.000 1.041 230 V CA 1.055 63.379 62.300 0.040 0.000 1.025 230 V CB -0.332 31.539 31.823 0.079 0.000 0.656 230 V HN 0.274 nan 8.190 nan 0.000 0.451 231 I N 0.912 121.462 120.570 -0.033 0.000 2.208 231 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 231 I C 2.729 178.835 176.117 -0.018 0.000 1.097 231 I CA 1.959 63.250 61.300 -0.015 0.000 1.363 231 I CB -1.611 36.381 38.000 -0.015 0.000 1.051 231 I HN 0.314 nan 8.210 nan 0.000 0.413 232 A N 0.911 123.710 122.820 -0.034 0.000 1.908 232 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 232 A C 2.577 180.136 177.584 -0.043 0.000 1.181 232 A CA 2.156 54.173 52.037 -0.033 0.000 0.627 232 A CB -0.738 18.239 19.000 -0.039 0.000 0.818 232 A HN 0.428 nan 8.150 nan 0.000 0.445 233 A N -0.372 122.413 122.820 -0.059 0.000 1.898 233 A HA 0.031 4.351 4.320 -0.001 0.000 0.216 233 A C 2.130 179.669 177.584 -0.074 0.000 1.181 233 A CA 1.353 53.335 52.037 -0.092 0.000 0.620 233 A CB -0.579 18.322 19.000 -0.164 0.000 0.819 233 A HN 0.463 nan 8.150 nan 0.000 0.442 234 L N -0.475 120.721 121.223 -0.044 0.000 2.131 234 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 234 L C 1.853 178.715 176.870 -0.013 0.000 1.092 234 L CA 1.215 56.045 54.840 -0.017 0.000 0.759 234 L CB -0.540 41.529 42.059 0.017 0.000 0.903 234 L HN 0.334 nan 8.230 nan 0.000 0.435 235 D N 0.212 120.603 120.400 -0.015 0.000 2.224 235 D HA -0.122 4.517 4.640 -0.001 0.000 0.205 235 D C 2.049 178.337 176.300 -0.019 0.000 0.965 235 D CA 0.968 54.961 54.000 -0.011 0.000 0.852 235 D CB 0.192 40.986 40.800 -0.009 0.000 0.947 235 D HN 0.344 nan 8.370 nan 0.000 0.494 236 K N -0.074 120.308 120.400 -0.030 0.000 2.243 236 K HA 0.088 4.407 4.320 -0.001 0.000 0.201 236 K C 2.092 178.676 176.600 -0.026 0.000 1.051 236 K CA 0.269 56.537 56.287 -0.031 0.000 0.970 236 K CB 0.564 33.038 32.500 -0.043 0.000 0.755 236 K HN 0.162 nan 8.250 nan 0.000 0.465 237 I N 1.523 122.076 120.570 -0.029 0.000 2.400 237 I HA -0.122 4.048 4.170 -0.001 0.000 0.248 237 I C 1.183 177.292 176.117 -0.012 0.000 1.109 237 I CA 0.155 61.441 61.300 -0.023 0.000 1.425 237 I CB -0.058 37.925 38.000 -0.030 0.000 1.094 237 I HN 0.130 nan 8.210 nan 0.000 0.425 238 R N 1.858 122.353 120.500 -0.009 0.000 2.784 238 R HA 0.030 4.370 4.340 -0.001 0.000 0.266 238 R C -0.269 176.015 176.300 -0.026 0.000 1.044 238 R CA -0.446 55.648 56.100 -0.009 0.000 1.151 238 R CB 0.177 30.477 30.300 -0.001 0.000 1.037 238 R HN -0.057 nan 8.270 nan 0.000 0.478 239 D N -0.307 120.060 120.400 -0.055 0.000 2.414 239 D HA -0.022 4.617 4.640 -0.001 0.000 0.242 239 D C 0.839 177.033 176.300 -0.177 0.000 1.129 239 D CA -0.096 53.812 54.000 -0.153 0.000 0.885 239 D CB 0.717 41.419 40.800 -0.164 0.000 1.198 239 D HN 0.697 nan 8.370 nan 0.000 0.437 240 H N 1.209 120.183 119.070 -0.161 0.000 2.457 240 H HA -0.076 4.479 4.556 -0.001 0.000 0.297 240 H C -0.178 174.915 175.328 -0.392 0.000 1.092 240 H CA 1.015 56.861 56.048 -0.337 0.000 1.309 240 H CB -0.341 29.099 29.762 -0.537 0.000 1.382 240 H HN 0.280 nan 8.280 nan 0.000 0.535 241 Y N 2.326 122.570 120.300 -0.094 0.000 2.805 241 Y HA 0.212 4.762 4.550 -0.001 0.000 0.339 241 Y C 0.287 176.175 175.900 -0.019 0.000 1.012 241 Y CA -1.588 56.512 58.100 -0.001 0.000 1.262 241 Y CB 0.404 38.900 38.460 0.060 0.000 1.100 241 Y HN 0.376 nan 8.280 nan 0.000 0.559 242 N N 1.460 120.230 118.700 0.118 0.000 2.236 242 N HA 0.139 4.878 4.740 -0.001 0.000 0.196 242 N C -0.604 174.950 175.510 0.072 0.000 1.114 242 N CA 0.314 53.406 53.050 0.070 0.000 0.859 242 N CB 0.930 39.438 38.487 0.035 0.000 0.982 242 N HN 0.467 nan 8.380 nan 0.000 0.493 243 L N 1.570 122.850 121.223 0.096 0.000 2.438 243 L HA 0.282 4.621 4.340 -0.001 0.000 0.270 243 L C -1.041 175.874 176.870 0.075 0.000 0.972 243 L CA -1.055 53.827 54.840 0.070 0.000 0.831 243 L CB 2.207 44.301 42.059 0.058 0.000 1.273 243 L HN 0.040 nan 8.230 nan 0.000 0.405 244 D N 1.471 121.899 120.400 0.046 0.000 2.371 244 D HA 0.143 4.783 4.640 -0.001 0.000 0.242 244 D C 0.961 177.274 176.300 0.022 0.000 1.218 244 D CA -0.405 53.611 54.000 0.027 0.000 0.945 244 D CB 0.949 41.752 40.800 0.006 0.000 1.137 244 D HN 0.354 nan 8.370 nan 0.000 0.464 245 R N -0.251 120.253 120.500 0.006 0.000 2.105 245 R HA -0.069 4.270 4.340 -0.001 0.000 0.239 245 R C 2.071 178.373 176.300 0.003 0.000 1.135 245 R CA 1.137 57.240 56.100 0.005 0.000 0.967 245 R CB -0.568 29.725 30.300 -0.011 0.000 0.861 245 R HN 0.516 nan 8.270 nan 0.000 0.442 246 L N -0.081 121.140 121.223 -0.002 0.000 2.109 246 L HA -0.069 4.270 4.340 -0.001 0.000 0.207 246 L C 2.660 179.532 176.870 0.003 0.000 1.086 246 L CA 0.978 55.817 54.840 -0.002 0.000 0.760 246 L CB -0.590 41.466 42.059 -0.005 0.000 0.910 246 L HN 0.230 nan 8.230 nan 0.000 0.437 247 A N -0.223 122.601 122.820 0.006 0.000 1.898 247 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 247 A C 2.239 179.826 177.584 0.006 0.000 1.181 247 A CA 1.261 53.302 52.037 0.007 0.000 0.620 247 A CB -0.366 18.642 19.000 0.013 0.000 0.819 247 A HN 0.452 nan 8.150 nan 0.000 0.442 248 Q N -0.591 119.217 119.800 0.013 0.000 2.119 248 Q HA -0.082 4.258 4.340 -0.001 0.000 0.201 248 Q C 2.417 178.420 176.000 0.006 0.000 0.972 248 Q CA 1.256 57.068 55.803 0.015 0.000 0.847 248 Q CB -0.366 28.390 28.738 0.029 0.000 0.903 248 Q HN 0.682 nan 8.270 nan 0.000 0.433 249 A N 1.258 124.081 122.820 0.005 0.000 1.873 249 A HA -0.103 4.216 4.320 -0.001 0.000 0.215 249 A C 2.323 179.905 177.584 -0.004 0.000 1.186 249 A CA 1.566 53.604 52.037 0.000 0.000 0.616 249 A CB -0.780 18.219 19.000 -0.000 0.000 0.823 249 A HN 0.386 nan 8.150 nan 0.000 0.442 250 A N -1.095 121.722 122.820 -0.004 0.000 1.902 250 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 250 A C 2.404 179.976 177.584 -0.019 0.000 1.181 250 A CA 1.698 53.732 52.037 -0.005 0.000 0.623 250 A CB -1.443 17.558 19.000 0.002 0.000 0.818 250 A HN 0.783 nan 8.150 nan 0.000 0.443 251 C N -0.905 118.376 119.300 -0.030 0.000 2.413 251 C HA -0.091 4.369 4.460 -0.001 0.000 0.276 251 C C 2.698 177.648 174.990 -0.066 0.000 1.236 251 C CA 1.440 60.419 59.018 -0.065 0.000 1.735 251 C CB -1.382 26.328 27.740 -0.050 0.000 2.031 251 C HN 0.422 nan 8.230 nan 0.000 0.474 252 V N 1.576 121.470 119.914 -0.034 0.000 2.332 252 V HA -0.170 3.949 4.120 -0.001 0.000 0.248 252 V C 2.895 178.977 176.094 -0.020 0.000 1.055 252 V CA 2.325 64.610 62.300 -0.026 0.000 1.038 252 V CB -1.356 30.461 31.823 -0.010 0.000 0.651 252 V HN 0.710 nan 8.190 nan 0.000 0.450 253 A N -0.150 122.663 122.820 -0.012 0.000 1.902 253 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 253 A C 2.428 180.025 177.584 0.023 0.000 1.181 253 A CA 2.064 54.101 52.037 0.000 0.000 0.623 253 A CB -0.781 18.216 19.000 -0.004 0.000 0.818 253 A HN 0.564 nan 8.150 nan 0.000 0.443 254 A N -0.113 122.719 122.820 0.019 0.000 1.858 254 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 254 A C 2.154 179.806 177.584 0.113 0.000 1.190 254 A CA 1.531 53.623 52.037 0.091 0.000 0.617 254 A CB -0.682 18.315 19.000 -0.005 0.000 0.827 254 A HN 0.468 nan 8.150 nan 0.000 0.443 255 L N -1.299 119.887 121.223 -0.062 0.000 2.131 255 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 255 L C 2.792 179.683 176.870 0.035 0.000 1.092 255 L CA 1.262 56.075 54.840 -0.045 0.000 0.759 255 L CB -0.431 41.551 42.059 -0.129 0.000 0.903 255 L HN 0.360 nan 8.230 nan 0.000 0.435 256 R N -0.551 119.965 120.500 0.027 0.000 2.153 256 R HA -0.073 4.266 4.340 -0.001 0.000 0.218 256 R C 0.564 176.897 176.300 0.054 0.000 1.072 256 R CA 0.440 56.555 56.100 0.025 0.000 0.990 256 R CB -0.076 30.230 30.300 0.009 0.000 0.889 256 R HN 0.108 nan 8.270 nan 0.000 0.452 257 D N 0.960 121.417 120.400 0.094 0.000 2.713 257 D HA 0.001 4.641 4.640 -0.001 0.000 0.229 257 D C 0.714 177.101 176.300 0.146 0.000 1.136 257 D CA 0.063 54.130 54.000 0.111 0.000 1.010 257 D CB 0.504 41.372 40.800 0.114 0.000 1.084 257 D HN -0.015 nan 8.370 nan 0.000 0.495 258 Q N 0.698 120.555 119.800 0.095 0.000 2.291 258 Q HA -0.058 4.281 4.340 -0.001 0.000 0.205 258 Q C 1.766 177.790 176.000 0.040 0.000 0.970 258 Q CA 0.646 56.488 55.803 0.065 0.000 0.876 258 Q CB 0.001 28.759 28.738 0.034 0.000 0.935 258 Q HN 0.530 nan 8.270 nan 0.000 0.455 259 A N -0.001 122.854 122.820 0.058 0.000 1.877 259 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 259 A C 1.965 179.583 177.584 0.058 0.000 1.186 259 A CA 1.330 53.394 52.037 0.046 0.000 0.620 259 A CB -0.833 18.200 19.000 0.054 0.000 0.822 259 A HN 0.385 nan 8.150 nan 0.000 0.443 260 Y N -0.092 120.195 120.300 -0.022 0.000 2.200 260 Y HA -0.120 4.429 4.550 -0.001 0.000 0.290 260 Y C 2.052 177.918 175.900 -0.057 0.000 1.137 260 Y CA 1.609 59.690 58.100 -0.031 0.000 1.163 260 Y CB -0.325 38.133 38.460 -0.004 0.000 0.988 260 Y HN 0.265 nan 8.280 nan 0.000 0.518 261 L N -0.496 120.703 121.223 -0.040 0.000 1.989 261 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 261 L C 2.386 179.120 176.870 -0.227 0.000 1.071 261 L CA 2.400 57.098 54.840 -0.235 0.000 0.749 261 L CB -1.213 40.659 42.059 -0.312 0.000 0.890 261 L HN 0.132 nan 8.230 nan 0.000 0.431 262 S N -0.610 115.006 115.700 -0.139 0.000 2.370 262 S HA -0.234 4.235 4.470 -0.001 0.000 0.226 262 S C 1.858 176.387 174.600 -0.118 0.000 1.033 262 S CA 1.436 59.573 58.200 -0.106 0.000 1.011 262 S CB -0.395 62.770 63.200 -0.058 0.000 0.852 262 S HN 0.601 nan 8.310 nan 0.000 0.457 263 E N 0.890 120.993 120.200 -0.161 0.000 2.072 263 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 263 E C 2.105 178.560 176.600 -0.242 0.000 0.985 263 E CA 1.332 57.617 56.400 -0.191 0.000 0.801 263 E CB -0.696 28.874 29.700 -0.217 0.000 0.750 263 E HN 0.479 nan 8.360 nan 0.000 0.452 264 C N -0.298 118.795 119.300 -0.345 0.000 2.432 264 C HA -0.137 4.322 4.460 -0.001 0.000 0.277 264 C C 2.906 177.922 174.990 0.043 0.000 1.249 264 C CA 0.867 59.757 59.018 -0.212 0.000 1.725 264 C CB -1.107 26.494 27.740 -0.231 0.000 2.028 264 C HN 0.596 nan 8.230 nan 0.000 0.477 265 C N 0.003 119.304 119.300 0.002 0.000 2.425 265 C HA -0.106 4.353 4.460 -0.001 0.000 0.277 265 C C 2.864 177.926 174.990 0.119 0.000 1.280 265 C CA 1.040 60.132 59.018 0.123 0.000 1.744 265 C CB -1.455 26.268 27.740 -0.029 0.000 1.989 265 C HN 0.632 nan 8.230 nan 0.000 0.491 266 R N 0.885 121.402 120.500 0.029 0.000 2.073 266 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 266 R C 2.432 178.756 176.300 0.041 0.000 1.134 266 R CA 1.472 57.586 56.100 0.024 0.000 0.952 266 R CB -0.239 30.050 30.300 -0.018 0.000 0.850 266 R HN 0.509 nan 8.270 nan 0.000 0.433 267 R N 0.071 120.587 120.500 0.028 0.000 2.081 267 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 267 R C 2.369 178.750 176.300 0.136 0.000 1.131 267 R CA 1.731 57.865 56.100 0.057 0.000 0.960 267 R CB -0.358 29.941 30.300 -0.002 0.000 0.856 267 R HN 0.311 nan 8.270 nan 0.000 0.436 268 I N 0.418 121.100 120.570 0.187 0.000 2.252 268 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 268 I C 2.463 178.622 176.117 0.070 0.000 1.102 268 I CA 1.296 62.669 61.300 0.122 0.000 1.385 268 I CB -0.209 37.865 38.000 0.124 0.000 1.064 268 I HN 0.133 nan 8.210 nan 0.000 0.414 269 R N 0.554 121.115 120.500 0.100 0.000 2.081 269 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 269 R C 2.149 178.494 176.300 0.076 0.000 1.131 269 R CA 1.377 57.523 56.100 0.076 0.000 0.960 269 R CB -0.308 30.044 30.300 0.087 0.000 0.856 269 R HN 0.460 nan 8.270 nan 0.000 0.436 270 E N -0.367 119.881 120.200 0.079 0.000 2.077 270 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 270 E C 1.845 178.532 176.600 0.144 0.000 0.989 270 E CA 1.614 58.068 56.400 0.090 0.000 0.800 270 E CB 0.044 29.775 29.700 0.053 0.000 0.746 270 E HN 0.278 nan 8.360 nan 0.000 0.452 271 T N 0.536 115.166 114.554 0.128 0.000 2.821 271 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 271 T C 1.783 176.647 174.700 0.273 0.000 1.046 271 T CA 0.949 63.167 62.100 0.196 0.000 1.139 271 T CB -0.107 68.814 68.868 0.089 0.000 0.871 271 T HN 0.126 nan 8.240 nan 0.000 0.454 272 R N 0.972 121.558 120.500 0.144 0.000 2.073 272 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 272 R C 2.179 178.567 176.300 0.146 0.000 1.134 272 R CA 1.389 57.558 56.100 0.115 0.000 0.952 272 R CB -0.036 30.268 30.300 0.007 0.000 0.850 272 R HN 0.242 nan 8.270 nan 0.000 0.433 273 E N -0.380 119.898 120.200 0.131 0.000 2.107 273 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 273 E C 1.480 178.161 176.600 0.134 0.000 0.982 273 E CA 0.979 57.439 56.400 0.100 0.000 0.809 273 E CB -0.427 29.323 29.700 0.083 0.000 0.756 273 E HN 0.513 nan 8.360 nan 0.000 0.459 274 W N 0.748 122.080 121.300 0.054 0.000 2.381 274 W HA -0.195 4.464 4.660 -0.000 0.000 0.301 274 W C 2.017 178.593 176.519 0.095 0.000 1.205 274 W CA 1.137 58.517 57.345 0.059 0.000 1.285 274 W CB -0.570 28.927 29.460 0.062 0.000 1.133 274 W HN 0.017 nan 8.180 nan 0.000 0.521 275 F N 1.424 121.268 119.950 -0.177 0.000 2.186 275 F HA -0.134 4.392 4.527 -0.000 0.000 0.299 275 F C 2.403 177.971 175.800 -0.387 0.000 1.090 275 F CA 2.310 60.026 58.000 -0.473 0.000 1.307 275 F CB -0.930 38.012 39.000 -0.097 0.000 1.019 275 F HN -0.243 nan 8.300 nan 0.000 0.489 276 T N -0.640 113.811 114.554 -0.171 0.000 2.684 276 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 276 T C 1.912 176.442 174.700 -0.284 0.000 1.036 276 T CA 2.169 64.140 62.100 -0.215 0.000 1.148 276 T CB -0.614 68.205 68.868 -0.081 0.000 0.863 276 T HN 0.273 nan 8.240 nan 0.000 0.436 277 T N 1.977 116.372 114.554 -0.265 0.000 2.777 277 T HA -0.074 4.276 4.350 -0.001 0.000 0.266 277 T C 1.989 176.479 174.700 -0.350 0.000 1.040 277 T CA 0.892 62.844 62.100 -0.247 0.000 1.141 277 T CB -0.190 68.569 68.868 -0.180 0.000 0.868 277 T HN 0.322 nan 8.240 nan 0.000 0.444 278 E N 1.132 120.989 120.200 -0.573 0.000 2.110 278 E HA -0.001 4.348 4.350 -0.001 0.000 0.193 278 E C 2.318 178.602 176.600 -0.526 0.000 0.988 278 E CA 0.667 56.710 56.400 -0.596 0.000 0.804 278 E CB -0.437 28.718 29.700 -0.908 0.000 0.745 278 E HN 0.461 nan 8.360 nan 0.000 0.458 279 L N 0.220 121.040 121.223 -0.671 0.000 2.056 279 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 279 L C 2.628 179.344 176.870 -0.257 0.000 1.078 279 L CA 1.115 55.578 54.840 -0.629 0.000 0.749 279 L CB -0.292 41.286 42.059 -0.802 0.000 0.901 279 L HN 0.038 nan 8.230 nan 0.000 0.433 280 R N -0.134 120.242 120.500 -0.206 0.000 2.120 280 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 280 R C 2.521 178.774 176.300 -0.078 0.000 1.123 280 R CA 1.503 57.548 56.100 -0.091 0.000 0.975 280 R CB -0.322 29.922 30.300 -0.092 0.000 0.866 280 R HN 0.453 nan 8.270 nan 0.000 0.446 281 S N 1.075 116.701 115.700 -0.124 0.000 2.447 281 S HA -0.078 4.392 4.470 -0.001 0.000 0.233 281 S C 1.663 176.227 174.600 -0.060 0.000 1.006 281 S CA 0.832 58.977 58.200 -0.092 0.000 0.957 281 S CB -0.374 62.757 63.200 -0.116 0.000 0.773 281 S HN 0.524 nan 8.310 nan 0.000 0.507 282 I N -3.082 117.458 120.570 -0.050 0.000 3.856 282 I HA 0.675 4.844 4.170 -0.001 0.000 0.333 282 I C 1.156 177.322 176.117 0.082 0.000 1.525 282 I CA -0.094 61.213 61.300 0.011 0.000 1.173 282 I CB -0.242 37.761 38.000 0.005 0.000 1.175 282 I HN 0.297 nan 8.210 nan 0.000 0.424 283 G N 0.605 109.433 108.800 0.046 0.000 2.176 283 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.253 283 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.253 283 G C -0.058 174.850 174.900 0.013 0.000 0.979 283 G CA -0.175 44.936 45.100 0.018 0.000 0.641 283 G HN 0.445 nan 8.290 nan 0.000 0.530 284 Y N 1.094 121.333 120.300 -0.103 0.000 2.379 284 Y HA 0.451 5.001 4.550 -0.001 0.000 0.337 284 Y C 0.800 176.649 175.900 -0.084 0.000 1.238 284 Y CA -0.030 58.009 58.100 -0.101 0.000 1.405 284 Y CB 0.775 39.144 38.460 -0.151 0.000 1.310 284 Y HN 0.242 nan 8.280 nan 0.000 0.569 285 D N 1.395 121.829 120.400 0.056 0.000 2.232 285 D HA 0.513 5.153 4.640 -0.001 0.000 0.242 285 D C -1.615 174.733 176.300 0.079 0.000 1.093 285 D CA -0.240 53.787 54.000 0.044 0.000 0.845 285 D CB 0.761 41.579 40.800 0.030 0.000 1.124 285 D HN 0.204 nan 8.370 nan 0.000 0.467 286 V N 5.324 125.270 119.914 0.053 0.000 2.531 286 V HA 0.323 4.443 4.120 -0.001 0.000 0.301 286 V C 0.280 176.405 176.094 0.052 0.000 1.034 286 V CA -0.872 61.458 62.300 0.051 0.000 0.865 286 V CB 1.571 33.385 31.823 -0.015 0.000 0.995 286 V HN 0.589 nan 8.190 nan 0.000 0.424 287 I N 6.259 126.890 120.570 0.101 0.000 2.496 287 I HA 0.231 4.400 4.170 -0.001 0.000 0.285 287 I C -2.088 174.023 176.117 -0.011 0.000 1.080 287 I CA -1.539 59.794 61.300 0.055 0.000 1.404 287 I CB 1.246 39.310 38.000 0.107 0.000 1.403 287 I HN 0.397 nan 8.210 nan 0.000 0.539 288 P HA 0.004 nan 4.420 nan 0.000 0.262 288 P C -0.664 176.559 177.300 -0.128 0.000 1.199 288 P CA 0.238 63.284 63.100 -0.090 0.000 0.763 288 P CB 0.618 32.256 31.700 -0.104 0.000 0.790 289 S N 2.366 117.995 115.700 -0.118 0.000 2.537 289 S HA 0.268 4.737 4.470 -0.001 0.000 0.301 289 S C 0.368 174.866 174.600 -0.170 0.000 1.092 289 S CA -0.507 57.587 58.200 -0.177 0.000 1.048 289 S CB 0.695 63.752 63.200 -0.239 0.000 1.053 289 S HN 0.237 nan 8.310 nan 0.000 0.501 290 Q N 2.087 121.782 119.800 -0.175 0.000 2.194 290 Q HA 0.286 4.626 4.340 -0.001 0.000 0.214 290 Q C 0.688 176.659 176.000 -0.049 0.000 0.838 290 Q CA -0.010 55.749 55.803 -0.073 0.000 0.972 290 Q CB 0.986 29.715 28.738 -0.016 0.000 1.131 290 Q HN 0.765 nan 8.270 nan 0.000 0.498 291 G N 1.430 110.024 108.800 -0.343 0.000 2.938 291 G HA2 0.244 4.204 3.960 -0.001 0.000 0.258 291 G HA3 0.244 4.204 3.960 -0.001 0.000 0.258 291 G C 0.089 174.554 174.900 -0.725 0.000 1.356 291 G CA -0.550 44.266 45.100 -0.473 0.000 1.052 291 G HN 0.213 nan 8.290 nan 0.000 0.550 292 N N -0.830 117.346 118.700 -0.873 0.000 2.714 292 N HA 0.234 4.973 4.740 -0.001 0.000 0.298 292 N C -0.904 174.387 175.510 -0.365 0.000 1.298 292 N CA -0.504 52.055 53.050 -0.819 0.000 1.007 292 N CB -0.167 37.556 38.487 -1.273 0.000 1.318 292 N HN 0.628 nan 8.380 nan 0.000 0.516 293 Y N -2.694 117.472 120.300 -0.224 0.000 2.713 293 Y HA 0.668 5.217 4.550 -0.001 0.000 0.335 293 Y C -1.879 174.005 175.900 -0.026 0.000 1.222 293 Y CA -1.506 56.529 58.100 -0.108 0.000 1.061 293 Y CB 1.016 39.411 38.460 -0.107 0.000 1.314 293 Y HN -0.149 nan 8.280 nan 0.000 0.453 294 L N 1.846 123.209 121.223 0.234 0.000 2.422 294 L HA 0.487 4.826 4.340 -0.001 0.000 0.264 294 L C -1.636 175.422 176.870 0.314 0.000 0.984 294 L CA -0.764 54.202 54.840 0.210 0.000 0.819 294 L CB 2.684 44.838 42.059 0.158 0.000 1.330 294 L HN 0.711 nan 8.230 nan 0.000 0.410 295 F N 2.868 122.934 119.950 0.194 0.000 2.334 295 F HA 0.692 5.218 4.527 -0.001 0.000 0.367 295 F C 0.121 176.020 175.800 0.166 0.000 1.115 295 F CA -0.570 57.547 58.000 0.194 0.000 1.116 295 F CB 0.890 39.994 39.000 0.173 0.000 1.230 295 F HN 0.425 nan 8.300 nan 0.000 0.484 296 A N 4.021 126.679 122.820 -0.270 0.000 2.330 296 A HA 0.739 5.059 4.320 -0.001 0.000 0.327 296 A C -0.634 176.884 177.584 -0.110 0.000 1.155 296 A CA -0.524 51.478 52.037 -0.059 0.000 0.803 296 A CB 0.877 19.920 19.000 0.071 0.000 1.208 296 A HN 0.611 nan 8.150 nan 0.000 0.477 297 T N 5.264 119.820 114.554 0.005 0.000 2.786 297 T HA 0.564 4.913 4.350 -0.001 0.000 0.283 297 T C -2.698 171.782 174.700 -0.366 0.000 0.992 297 T CA -0.999 61.044 62.100 -0.094 0.000 0.954 297 T CB 1.494 70.357 68.868 -0.008 0.000 0.934 297 T HN 0.576 nan 8.240 nan 0.000 0.440 298 P HA 0.149 nan 4.420 nan 0.000 0.270 298 P C -1.918 175.029 177.300 -0.587 0.000 1.223 298 P CA -1.330 61.023 63.100 -1.245 0.000 0.785 298 P CB 0.525 31.798 31.700 -0.712 0.000 0.923 299 P HA -0.199 nan 4.420 nan 0.000 0.218 299 P C 0.849 178.051 177.300 -0.163 0.000 1.148 299 P CA 1.714 64.674 63.100 -0.234 0.000 0.822 299 P CB -0.250 31.353 31.700 -0.161 0.000 0.784 300 D N -0.797 119.509 120.400 -0.156 0.000 2.349 300 D HA -0.080 4.559 4.640 -0.001 0.000 0.224 300 D C 0.648 176.906 176.300 -0.070 0.000 1.029 300 D CA -0.154 53.792 54.000 -0.091 0.000 0.879 300 D CB -0.745 40.017 40.800 -0.062 0.000 0.906 300 D HN 0.066 nan 8.370 nan 0.000 0.528 301 R N -0.580 119.863 120.500 -0.095 0.000 3.758 301 R HA -0.166 4.173 4.340 -0.001 0.000 0.299 301 R C -0.576 175.795 176.300 0.118 0.000 1.182 301 R CA 1.052 57.135 56.100 -0.027 0.000 0.809 301 R CB -2.135 28.083 30.300 -0.137 0.000 1.249 301 R HN 0.174 nan 8.270 nan 0.000 0.497 302 D N -0.313 120.122 120.400 0.059 0.000 2.622 302 D HA 0.219 4.858 4.640 -0.001 0.000 0.262 302 D C 1.328 177.681 176.300 0.089 0.000 1.189 302 D CA 0.396 54.452 54.000 0.093 0.000 0.985 302 D CB 0.393 41.221 40.800 0.047 0.000 0.994 302 D HN 0.297 nan 8.370 nan 0.000 0.513 303 G N 1.978 110.870 108.800 0.153 0.000 2.422 303 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.218 303 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.218 303 G C 1.604 176.588 174.900 0.139 0.000 1.146 303 G CA 0.592 45.810 45.100 0.197 0.000 0.769 303 G HN 0.300 nan 8.290 nan 0.000 0.547 304 K N 0.776 121.156 120.400 -0.034 0.000 2.148 304 K HA 0.038 4.357 4.320 -0.001 0.000 0.204 304 K C 2.380 178.950 176.600 -0.049 0.000 1.050 304 K CA 1.008 57.099 56.287 -0.326 0.000 0.942 304 K CB -0.344 31.929 32.500 -0.377 0.000 0.724 304 K HN 0.299 nan 8.250 nan 0.000 0.446 305 R N -0.243 120.261 120.500 0.007 0.000 2.081 305 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 305 R C 1.834 178.172 176.300 0.064 0.000 1.131 305 R CA 1.627 57.746 56.100 0.031 0.000 0.960 305 R CB -0.233 30.084 30.300 0.028 0.000 0.856 305 R HN 0.060 nan 8.270 nan 0.000 0.436 306 V N 0.378 120.347 119.914 0.092 0.000 2.343 306 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 306 V C 2.024 178.202 176.094 0.139 0.000 1.051 306 V CA 1.890 64.263 62.300 0.123 0.000 1.036 306 V CB -0.814 31.111 31.823 0.170 0.000 0.654 306 V HN 0.420 nan 8.190 nan 0.000 0.451 307 Y N 1.654 121.982 120.300 0.046 0.000 2.165 307 Y HA -0.272 4.277 4.550 -0.001 0.000 0.286 307 Y C 2.332 178.286 175.900 0.089 0.000 1.155 307 Y CA 2.151 60.291 58.100 0.065 0.000 1.164 307 Y CB -0.319 38.129 38.460 -0.020 0.000 0.978 307 Y HN 0.313 nan 8.280 nan 0.000 0.513 308 D N -0.330 120.131 120.400 0.102 0.000 2.144 308 D HA -0.121 4.519 4.640 -0.001 0.000 0.200 308 D C 2.353 178.668 176.300 0.025 0.000 0.978 308 D CA 1.456 55.479 54.000 0.039 0.000 0.833 308 D CB -0.859 39.976 40.800 0.057 0.000 0.961 308 D HN 0.548 nan 8.370 nan 0.000 0.470 309 G N 0.670 109.485 108.800 0.025 0.000 2.408 309 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.217 309 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.217 309 G C 1.789 176.682 174.900 -0.011 0.000 1.150 309 G CA 0.212 45.322 45.100 0.016 0.000 0.776 309 G HN 0.240 nan 8.290 nan 0.000 0.542 310 L N -1.209 120.000 121.223 -0.024 0.000 2.056 310 L HA -0.018 4.322 4.340 -0.001 0.000 0.207 310 L C 2.551 179.364 176.870 -0.096 0.000 1.078 310 L CA 1.025 55.832 54.840 -0.054 0.000 0.749 310 L CB -0.472 41.569 42.059 -0.029 0.000 0.901 310 L HN 0.263 nan 8.230 nan 0.000 0.433 311 Y N 0.799 120.966 120.300 -0.223 0.000 2.165 311 Y HA -0.310 4.240 4.550 -0.001 0.000 0.286 311 Y C 2.494 178.303 175.900 -0.151 0.000 1.155 311 Y CA 1.482 59.515 58.100 -0.111 0.000 1.164 311 Y CB -0.139 38.236 38.460 -0.142 0.000 0.978 311 Y HN 0.132 nan 8.280 nan 0.000 0.513 312 A N 0.096 122.943 122.820 0.044 0.000 2.070 312 A HA -0.122 4.197 4.320 -0.001 0.000 0.220 312 A C 1.950 179.415 177.584 -0.199 0.000 1.159 312 A CA 1.402 53.420 52.037 -0.031 0.000 0.656 312 A CB -0.415 18.594 19.000 0.014 0.000 0.800 312 A HN 0.525 nan 8.150 nan 0.000 0.453 313 R N -0.962 119.385 120.500 -0.255 0.000 2.466 313 R HA 0.200 4.539 4.340 -0.001 0.000 0.279 313 R C -0.376 175.625 176.300 -0.498 0.000 0.976 313 R CA -0.099 55.826 56.100 -0.292 0.000 1.081 313 R CB 0.069 30.265 30.300 -0.172 0.000 1.215 313 R HN 0.402 nan 8.270 nan 0.000 0.546 314 K N 0.147 120.002 120.400 -0.907 0.000 3.071 314 K HA -0.139 4.180 4.320 -0.001 0.000 0.265 314 K C -0.963 175.146 176.600 -0.817 0.000 1.060 314 K CA 0.469 55.741 56.287 -1.691 0.000 0.767 314 K CB -1.430 30.164 32.500 -1.509 0.000 1.241 314 K HN 0.014 nan 8.250 nan 0.000 0.486 315 V N 1.411 121.102 119.914 -0.371 0.000 2.444 315 V HA 0.392 4.512 4.120 -0.001 0.000 0.294 315 V C -0.421 175.758 176.094 0.142 0.000 1.022 315 V CA -0.876 61.405 62.300 -0.032 0.000 0.850 315 V CB 1.629 33.419 31.823 -0.055 0.000 0.992 315 V HN 0.210 nan 8.190 nan 0.000 0.426 316 L N 7.641 129.023 121.223 0.265 0.000 2.298 316 L HA 0.779 5.118 4.340 -0.001 0.000 0.284 316 L C -0.067 176.905 176.870 0.171 0.000 1.013 316 L CA 0.129 55.114 54.840 0.241 0.000 0.824 316 L CB 1.484 43.662 42.059 0.199 0.000 1.221 316 L HN 0.608 nan 8.230 nan 0.000 0.418 317 V N 2.461 122.503 119.914 0.213 0.000 3.240 317 V HA 0.749 4.868 4.120 -0.001 0.000 0.306 317 V C -0.508 175.760 176.094 0.290 0.000 1.227 317 V CA -1.122 61.309 62.300 0.219 0.000 1.047 317 V CB 1.665 33.618 31.823 0.217 0.000 1.203 317 V HN 0.760 nan 8.190 nan 0.000 0.471 318 R N 0.781 121.378 120.500 0.162 0.000 2.387 318 R HA 0.488 4.827 4.340 -0.001 0.000 0.314 318 R C -0.863 175.345 176.300 -0.154 0.000 0.958 318 R CA -0.319 55.755 56.100 -0.044 0.000 0.846 318 R CB 0.346 30.531 30.300 -0.193 0.000 1.147 318 R HN 1.045 nan 8.270 nan 0.000 0.447 319 H N 5.039 123.857 119.070 -0.420 0.000 2.529 319 H HA 0.357 4.912 4.556 -0.001 0.000 0.348 319 H C -1.282 173.749 175.328 -0.494 0.000 1.079 319 H CA -0.654 55.155 56.048 -0.397 0.000 1.198 319 H CB 0.750 30.190 29.762 -0.536 0.000 1.521 319 H HN 0.457 nan 8.280 nan 0.000 0.514 320 F N 2.571 122.201 119.950 -0.533 0.000 2.427 320 F HA 0.091 4.617 4.527 -0.001 0.000 0.346 320 F C 1.751 177.357 175.800 -0.323 0.000 1.120 320 F CA -0.513 57.323 58.000 -0.274 0.000 1.033 320 F CB 2.026 40.958 39.000 -0.113 0.000 1.126 320 F HN 0.567 nan 8.300 nan 0.000 0.462 321 S N -0.302 115.441 115.700 0.073 0.000 2.481 321 S HA -0.108 4.362 4.470 -0.001 0.000 0.231 321 S C 0.529 175.170 174.600 0.068 0.000 0.996 321 S CA 0.024 58.276 58.200 0.086 0.000 0.942 321 S CB -0.408 62.833 63.200 0.069 0.000 0.768 321 S HN 0.651 nan 8.310 nan 0.000 0.520 322 D N 3.504 123.961 120.400 0.095 0.000 2.531 322 D HA 0.085 4.725 4.640 -0.001 0.000 0.239 322 D C -1.597 174.731 176.300 0.047 0.000 1.144 322 D CA -1.605 52.445 54.000 0.084 0.000 0.869 322 D CB 1.050 41.914 40.800 0.108 0.000 1.160 322 D HN 0.038 nan 8.370 nan 0.000 0.484 323 P HA -0.182 nan 4.420 nan 0.000 0.217 323 P C 1.441 178.752 177.300 0.018 0.000 1.148 323 P CA 0.591 63.699 63.100 0.013 0.000 0.834 323 P CB 0.137 31.861 31.700 0.039 0.000 0.783 324 L N -1.703 119.541 121.223 0.035 0.000 2.201 324 L HA -0.045 4.295 4.340 -0.001 0.000 0.212 324 L C 1.693 178.566 176.870 0.006 0.000 1.105 324 L CA 1.830 56.671 54.840 0.002 0.000 0.775 324 L CB -0.602 41.392 42.059 -0.109 0.000 0.913 324 L HN -0.073 nan 8.230 nan 0.000 0.440 325 L N -1.921 119.311 121.223 0.016 0.000 2.817 325 L HA 0.330 4.669 4.340 -0.001 0.000 0.248 325 L C 2.210 179.196 176.870 0.194 0.000 1.133 325 L CA 0.469 55.392 54.840 0.139 0.000 0.935 325 L CB -0.420 41.663 42.059 0.039 0.000 1.266 325 L HN 0.092 nan 8.230 nan 0.000 0.535 326 A N -0.113 122.706 122.820 -0.002 0.000 2.024 326 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 326 A C 1.924 179.528 177.584 0.033 0.000 1.164 326 A CA 1.412 53.409 52.037 -0.067 0.000 0.643 326 A CB -0.642 18.297 19.000 -0.103 0.000 0.806 326 A HN 0.436 nan 8.150 nan 0.000 0.451 327 H N -0.723 118.467 119.070 0.199 0.000 2.529 327 H HA 0.124 4.680 4.556 -0.001 0.000 0.277 327 H C 1.237 176.636 175.328 0.118 0.000 0.999 327 H CA 0.821 56.961 56.048 0.155 0.000 1.256 327 H CB -0.064 29.767 29.762 0.115 0.000 1.402 327 H HN 0.501 nan 8.280 nan 0.000 0.566 331 I N 3.278 123.966 120.570 0.196 0.000 2.330 331 I HA 0.270 4.440 4.170 -0.001 0.000 0.289 331 I C 0.419 176.621 176.117 0.143 0.000 1.001 331 I CA -0.563 60.833 61.300 0.160 0.000 1.193 331 I CB 1.976 40.091 38.000 0.191 0.000 1.345 331 I HN 0.453 nan 8.210 nan 0.000 0.461 332 S N 6.194 121.949 115.700 0.091 0.000 2.593 332 S HA 0.395 4.864 4.470 -0.001 0.000 0.269 332 S C 0.108 174.679 174.600 -0.048 0.000 1.334 332 S CA -0.464 57.772 58.200 0.060 0.000 1.015 332 S CB 0.857 64.082 63.200 0.043 0.000 0.912 332 S HN 0.293 nan 8.310 nan 0.000 0.541 333 I N 2.996 123.508 120.570 -0.096 0.000 2.301 333 I HA 0.298 4.467 4.170 -0.001 0.000 0.292 333 I C 1.070 177.078 176.117 -0.182 0.000 1.046 333 I CA 0.088 61.288 61.300 -0.167 0.000 1.282 333 I CB -0.150 37.751 38.000 -0.165 0.000 1.409 333 I HN 0.726 nan 8.210 nan 0.000 0.484 334 G N 5.151 113.832 108.800 -0.198 0.000 2.695 334 G HA2 0.452 4.411 3.960 -0.001 0.000 0.213 334 G HA3 0.452 4.411 3.960 -0.001 0.000 0.213 334 G C 0.075 174.844 174.900 -0.218 0.000 1.406 334 G CA -0.190 44.788 45.100 -0.203 0.000 1.049 334 G HN 0.560 nan 8.290 nan 0.000 0.573 335 T N -2.169 112.271 114.554 -0.190 0.000 2.860 335 T HA 0.210 4.559 4.350 -0.001 0.000 0.299 335 T C 1.475 176.128 174.700 -0.079 0.000 1.045 335 T CA -0.131 61.903 62.100 -0.110 0.000 1.071 335 T CB 1.455 70.299 68.868 -0.040 0.000 0.985 335 T HN 0.437 nan 8.240 nan 0.000 0.537 336 R N 1.009 121.478 120.500 -0.052 0.000 2.091 336 R HA -0.110 4.230 4.340 -0.001 0.000 0.238 336 R C 2.013 178.229 176.300 -0.140 0.000 1.136 336 R CA 1.856 57.873 56.100 -0.138 0.000 0.959 336 R CB -1.121 29.063 30.300 -0.194 0.000 0.856 336 R HN 0.845 nan 8.270 nan 0.000 0.437 337 E N 0.543 120.690 120.200 -0.090 0.000 2.077 337 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 337 E C 0.450 177.022 176.600 -0.045 0.000 0.989 337 E CA 1.220 57.581 56.400 -0.065 0.000 0.800 337 E CB -0.163 29.512 29.700 -0.042 0.000 0.746 337 E HN 0.513 nan 8.360 nan 0.000 0.452 341 Q N 0.862 120.705 119.800 0.071 0.000 2.119 341 Q HA -0.055 4.284 4.340 -0.001 0.000 0.201 341 Q C 1.780 177.806 176.000 0.042 0.000 0.972 341 Q CA 1.955 57.779 55.803 0.035 0.000 0.847 341 Q CB -0.014 28.720 28.738 -0.007 0.000 0.903 341 Q HN 0.128 nan 8.270 nan 0.000 0.433 342 T N 1.540 116.123 114.554 0.048 0.000 2.777 342 T HA -0.126 4.224 4.350 -0.001 0.000 0.266 342 T C 1.749 176.536 174.700 0.145 0.000 1.040 342 T CA 0.885 63.023 62.100 0.063 0.000 1.141 342 T CB -0.220 68.650 68.868 0.003 0.000 0.868 342 T HN 0.121 nan 8.240 nan 0.000 0.444 343 L N 1.601 122.968 121.223 0.241 0.000 2.046 343 L HA 0.065 4.405 4.340 -0.001 0.000 0.208 343 L C 2.597 179.515 176.870 0.079 0.000 1.077 343 L CA 1.874 56.829 54.840 0.191 0.000 0.747 343 L CB -1.051 41.143 42.059 0.224 0.000 0.896 343 L HN 0.218 nan 8.230 nan 0.000 0.432 344 A N -0.467 122.405 122.820 0.087 0.000 1.908 344 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 344 A C 2.453 180.055 177.584 0.029 0.000 1.181 344 A CA 1.913 53.980 52.037 0.050 0.000 0.627 344 A CB -1.181 17.846 19.000 0.044 0.000 0.818 344 A HN 0.591 nan 8.150 nan 0.000 0.445 345 A N -0.332 122.505 122.820 0.028 0.000 1.898 345 A HA -0.002 4.317 4.320 -0.001 0.000 0.216 345 A C 2.156 179.756 177.584 0.027 0.000 1.181 345 A CA 1.417 53.462 52.037 0.013 0.000 0.620 345 A CB -0.569 18.431 19.000 -0.001 0.000 0.819 345 A HN 0.471 nan 8.150 nan 0.000 0.442 346 L N -0.790 120.454 121.223 0.036 0.000 2.083 346 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 346 L C 2.564 179.464 176.870 0.049 0.000 1.083 346 L CA 1.598 56.463 54.840 0.042 0.000 0.752 346 L CB -0.435 41.599 42.059 -0.042 0.000 0.899 346 L HN 0.369 nan 8.230 nan 0.000 0.433 347 K N -0.002 120.411 120.400 0.022 0.000 2.057 347 K HA -0.236 4.083 4.320 -0.001 0.000 0.207 347 K C 2.038 178.655 176.600 0.028 0.000 1.049 347 K CA 1.569 57.870 56.287 0.023 0.000 0.931 347 K CB -0.078 32.427 32.500 0.009 0.000 0.714 347 K HN 0.287 nan 8.250 nan 0.000 0.440 348 E N 1.208 121.422 120.200 0.023 0.000 2.072 348 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 348 E C 1.888 178.502 176.600 0.022 0.000 0.985 348 E CA 0.962 57.372 56.400 0.017 0.000 0.801 348 E CB 0.001 29.706 29.700 0.008 0.000 0.750 348 E HN 0.231 nan 8.360 nan 0.000 0.452 349 I N 0.598 121.188 120.570 0.033 0.000 2.315 349 I HA -0.138 4.031 4.170 -0.001 0.000 0.248 349 I C 2.451 178.595 176.117 0.044 0.000 1.117 349 I CA 1.050 62.374 61.300 0.040 0.000 1.404 349 I CB -0.377 37.658 38.000 0.058 0.000 1.071 349 I HN 0.258 nan 8.210 nan 0.000 0.419 350 G N 0.282 109.117 108.800 0.059 0.000 2.443 350 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.219 350 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.219 350 G C 0.952 175.868 174.900 0.026 0.000 1.131 350 G CA 0.366 45.497 45.100 0.051 0.000 0.775 350 G HN 0.211 nan 8.290 nan 0.000 0.547 351 E N 0.000 120.213 120.200 0.022 0.000 2.725 351 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 351 E CA 0.000 56.407 56.400 0.012 0.000 0.976 351 E CB 0.000 29.706 29.700 0.011 0.000 0.812 351 E HN 0.000 nan 8.360 nan 0.000 0.440