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 3d4u_1_A DATA FIRST_RESID 7 DATA SEQUENCE SYYEQYHSLN EIYSWIEVMT ERYPDMVEKI HIGSSYEKYP LYVLKVSKXX DATA SEQUENCE XXKNAMWIDc GIHAREWISP AFcLWFVGSV TYYYGKXXXX XNLLKHMDFY DATA SEQUENCE IMPVVNVDGY DYTWKKDRMW RKNRSLHEKN AcVGTDLNRN FASKWcGEGA DATA SEQUENCE SSSScSEIYc GTYPESEPEV KAVADFLRRN IKIKAYISMH SYSQKIVFPY DATA SEQUENCE SYSRSRSKDH EELSLVAREA VFAMENIHRI RYTHGSGSES LYLAPGGSDD DATA SEQUENCE WIYDLGIKYS FTFELRDKGK YGFLLPESYI RPTCSEALVA VAKIASHVVK DATA SEQUENCE NVXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXN 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.664 174.600 0.107 0.000 1.055 7 S CA 0.000 58.253 58.200 0.088 0.000 1.107 7 S CB 0.000 63.237 63.200 0.062 0.000 0.593 8 Y N 1.843 122.134 120.300 -0.016 0.000 2.114 8 Y HA -0.160 4.389 4.550 -0.000 0.000 0.282 8 Y C 1.562 177.422 175.900 -0.067 0.000 1.165 8 Y CA 2.527 60.576 58.100 -0.086 0.000 1.148 8 Y CB -0.272 37.993 38.460 -0.325 0.000 0.972 8 Y HN 0.521 nan 8.280 nan 0.000 0.504 9 Y N 0.142 120.571 120.300 0.216 0.000 2.578 9 Y HA 0.027 4.577 4.550 -0.000 0.000 0.297 9 Y C 1.365 177.399 175.900 0.225 0.000 1.176 9 Y CA 0.785 58.990 58.100 0.174 0.000 1.315 9 Y CB -0.129 38.337 38.460 0.009 0.000 1.031 9 Y HN 0.227 nan 8.280 nan 0.000 0.524 10 E N 0.074 120.399 120.200 0.208 0.000 2.437 10 E HA 0.112 4.462 4.350 -0.000 0.000 0.195 10 E C -0.253 176.267 176.600 -0.133 0.000 1.029 10 E CA 0.009 56.468 56.400 0.099 0.000 0.948 10 E CB 0.242 30.012 29.700 0.118 0.000 1.082 10 E HN 0.478 nan 8.360 nan 0.000 0.456 11 Q N -0.221 119.422 119.800 -0.262 0.000 2.421 11 Q HA 0.351 4.691 4.340 -0.000 0.000 0.280 11 Q C -1.231 174.390 176.000 -0.632 0.000 1.085 11 Q CA -0.959 54.573 55.803 -0.452 0.000 0.807 11 Q CB 1.636 30.108 28.738 -0.443 0.000 1.405 11 Q HN 0.092 nan 8.270 nan 0.000 0.419 12 Y N 0.863 121.011 120.300 -0.254 0.000 2.309 12 Y HA 0.220 4.770 4.550 -0.000 0.000 0.327 12 Y C 0.301 176.003 175.900 -0.330 0.000 1.172 12 Y CA 0.091 58.105 58.100 -0.144 0.000 1.280 12 Y CB 0.682 39.215 38.460 0.122 0.000 1.234 12 Y HN 0.391 nan 8.280 nan 0.000 0.512 13 H N 0.125 119.304 119.070 0.180 0.000 2.572 13 H HA 0.327 4.882 4.556 -0.000 0.000 0.359 13 H C -0.182 174.828 175.328 -0.530 0.000 1.134 13 H CA -0.832 55.126 56.048 -0.150 0.000 1.187 13 H CB 1.988 31.572 29.762 -0.297 0.000 1.597 13 H HN 0.703 nan 8.280 nan 0.000 0.524 14 S N 1.364 116.475 115.700 -0.981 0.000 2.608 14 S HA -0.007 4.463 4.470 -0.000 0.000 0.261 14 S C 1.466 175.704 174.600 -0.604 0.000 1.314 14 S CA -0.624 56.657 58.200 -1.532 0.000 0.992 14 S CB 0.892 63.391 63.200 -1.168 0.000 0.935 14 S HN 0.515 nan 8.310 nan 0.000 0.564 15 L N 1.673 122.599 121.223 -0.494 0.000 2.012 15 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 15 L C 2.132 178.905 176.870 -0.162 0.000 1.073 15 L CA 1.911 56.608 54.840 -0.238 0.000 0.748 15 L CB -1.492 40.468 42.059 -0.165 0.000 0.891 15 L HN 0.833 nan 8.230 nan 0.000 0.431 16 N N -0.737 117.896 118.700 -0.112 0.000 2.069 16 N HA -0.231 4.509 4.740 -0.000 0.000 0.191 16 N C 1.619 177.150 175.510 0.036 0.000 1.031 16 N CA 1.679 54.745 53.050 0.026 0.000 0.852 16 N CB -0.143 38.329 38.487 -0.024 0.000 1.018 16 N HN 0.555 nan 8.380 nan 0.000 0.423 17 E N 0.727 120.893 120.200 -0.056 0.000 2.106 17 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 17 E C 2.014 178.637 176.600 0.038 0.000 0.984 17 E CA 0.618 57.018 56.400 -0.000 0.000 0.806 17 E CB 0.025 29.716 29.700 -0.014 0.000 0.750 17 E HN 0.398 nan 8.360 nan 0.000 0.458 18 I N 0.149 120.691 120.570 -0.047 0.000 2.315 18 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 18 I C 1.880 178.049 176.117 0.086 0.000 1.117 18 I CA 1.115 62.404 61.300 -0.018 0.000 1.404 18 I CB -0.231 37.649 38.000 -0.201 0.000 1.071 18 I HN 0.142 nan 8.210 nan 0.000 0.419 19 Y N 0.552 120.895 120.300 0.072 0.000 2.181 19 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 19 Y C 2.941 178.865 175.900 0.040 0.000 1.146 19 Y CA 1.414 59.550 58.100 0.061 0.000 1.164 19 Y CB -0.284 38.197 38.460 0.035 0.000 0.982 19 Y HN 0.079 nan 8.280 nan 0.000 0.515 20 S N -0.739 115.084 115.700 0.205 0.000 2.370 20 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 20 S C 1.533 176.188 174.600 0.093 0.000 1.033 20 S CA 1.470 59.736 58.200 0.110 0.000 1.011 20 S CB -0.662 62.590 63.200 0.087 0.000 0.852 20 S HN 0.682 nan 8.310 nan 0.000 0.457 21 W N 2.151 123.417 121.300 -0.057 0.000 2.358 21 W HA -0.027 4.633 4.660 -0.000 0.000 0.303 21 W C 1.655 178.135 176.519 -0.065 0.000 1.208 21 W CA 0.895 58.180 57.345 -0.099 0.000 1.274 21 W CB -0.421 28.988 29.460 -0.086 0.000 1.138 21 W HN 0.183 nan 8.180 nan 0.000 0.515 22 I N 0.779 121.322 120.570 -0.045 0.000 2.208 22 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 22 I C 2.454 178.392 176.117 -0.299 0.000 1.097 22 I CA 1.531 62.666 61.300 -0.275 0.000 1.363 22 I CB -0.552 37.420 38.000 -0.047 0.000 1.051 22 I HN -0.035 nan 8.210 nan 0.000 0.413 23 E N 0.444 120.537 120.200 -0.180 0.000 2.051 23 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 23 E C 2.433 178.914 176.600 -0.198 0.000 0.991 23 E CA 1.124 57.423 56.400 -0.169 0.000 0.799 23 E CB -0.586 29.053 29.700 -0.102 0.000 0.748 23 E HN 0.313 nan 8.360 nan 0.000 0.449 24 V N 1.586 121.369 119.914 -0.219 0.000 2.332 24 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 24 V C 2.394 178.317 176.094 -0.285 0.000 1.055 24 V CA 1.578 63.739 62.300 -0.233 0.000 1.038 24 V CB -0.427 31.263 31.823 -0.223 0.000 0.651 24 V HN 0.257 nan 8.190 nan 0.000 0.450 25 M N 0.579 119.931 119.600 -0.415 0.000 2.159 25 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 25 M C 2.438 178.639 176.300 -0.166 0.000 1.063 25 M CA 2.336 57.444 55.300 -0.321 0.000 1.110 25 M CB -1.836 30.377 32.600 -0.645 0.000 1.374 25 M HN 0.692 nan 8.290 nan 0.000 0.411 26 T N -2.327 112.103 114.554 -0.207 0.000 2.995 26 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 26 T C 1.542 176.166 174.700 -0.128 0.000 1.091 26 T CA 1.127 63.146 62.100 -0.136 0.000 1.128 26 T CB -0.180 68.607 68.868 -0.135 0.000 0.891 26 T HN 0.474 nan 8.240 nan 0.000 0.492 27 E N 0.840 120.942 120.200 -0.163 0.000 2.086 27 E HA 0.096 4.446 4.350 -0.000 0.000 0.190 27 E C 2.646 179.112 176.600 -0.223 0.000 0.975 27 E CA 0.361 56.663 56.400 -0.163 0.000 0.813 27 E CB 0.017 29.624 29.700 -0.155 0.000 0.768 27 E HN 0.432 nan 8.360 nan 0.000 0.457 28 R N 0.016 120.319 120.500 -0.328 0.000 2.075 28 R HA -0.054 4.285 4.340 -0.000 0.000 0.232 28 R C 0.421 176.282 176.300 -0.730 0.000 1.126 28 R CA 1.024 56.760 56.100 -0.607 0.000 0.963 28 R CB 0.074 29.823 30.300 -0.918 0.000 0.858 28 R HN 0.217 nan 8.270 nan 0.000 0.435 29 Y N 0.040 120.256 120.300 -0.140 0.000 2.553 29 Y HA 0.258 4.808 4.550 -0.000 0.000 0.369 29 Y C -1.741 174.084 175.900 -0.126 0.000 0.964 29 Y CA -2.158 55.860 58.100 -0.136 0.000 1.156 29 Y CB 0.976 39.345 38.460 -0.152 0.000 1.218 29 Y HN 0.028 nan 8.280 nan 0.000 0.630 30 P HA -0.141 nan 4.420 nan 0.000 0.220 30 P C 0.388 177.673 177.300 -0.025 0.000 1.148 30 P CA 1.495 64.572 63.100 -0.039 0.000 0.803 30 P CB 0.539 32.204 31.700 -0.058 0.000 0.782 31 D N -1.512 118.873 120.400 -0.024 0.000 2.339 31 D HA 0.142 4.782 4.640 -0.000 0.000 0.217 31 D C 1.677 177.941 176.300 -0.061 0.000 1.050 31 D CA 0.605 54.582 54.000 -0.038 0.000 0.856 31 D CB 0.177 40.951 40.800 -0.042 0.000 0.922 31 D HN 0.296 nan 8.370 nan 0.000 0.518 32 M N -0.533 119.034 119.600 -0.055 0.000 2.379 32 M HA 0.113 4.593 4.480 -0.000 0.000 0.268 32 M C -0.095 176.159 176.300 -0.076 0.000 1.185 32 M CA 0.346 55.581 55.300 -0.108 0.000 1.121 32 M CB 2.200 34.689 32.600 -0.184 0.000 1.608 32 M HN -0.320 nan 8.290 nan 0.000 0.569 33 V N 1.320 121.210 119.914 -0.039 0.000 2.483 33 V HA 0.371 4.491 4.120 -0.000 0.000 0.297 33 V C -0.854 175.222 176.094 -0.030 0.000 1.027 33 V CA -0.711 61.562 62.300 -0.045 0.000 0.855 33 V CB 1.905 33.686 31.823 -0.070 0.000 0.995 33 V HN 0.167 nan 8.190 nan 0.000 0.424 34 E N 4.548 124.747 120.200 -0.003 0.000 2.222 34 E HA 0.520 4.870 4.350 -0.000 0.000 0.267 34 E C -0.784 175.845 176.600 0.049 0.000 0.884 34 E CA -0.867 55.550 56.400 0.027 0.000 0.764 34 E CB 1.856 31.599 29.700 0.072 0.000 1.169 34 E HN 0.769 nan 8.360 nan 0.000 0.413 35 K N 4.314 124.732 120.400 0.030 0.000 2.172 35 K HA 0.476 4.796 4.320 -0.000 0.000 0.276 35 K C -0.674 176.051 176.600 0.209 0.000 1.013 35 K CA -0.547 55.780 56.287 0.066 0.000 0.913 35 K CB 1.006 33.428 32.500 -0.130 0.000 1.055 35 K HN 0.371 nan 8.250 nan 0.000 0.461 36 I N 3.086 123.844 120.570 0.314 0.000 2.447 36 I HA 0.113 4.283 4.170 -0.000 0.000 0.287 36 I C -0.239 176.110 176.117 0.388 0.000 1.023 36 I CA -0.995 60.512 61.300 0.345 0.000 1.083 36 I CB 1.522 39.702 38.000 0.301 0.000 1.245 36 I HN 0.714 nan 8.210 nan 0.000 0.434 37 H N 7.531 126.769 119.070 0.280 0.000 2.899 37 H HA 0.221 4.777 4.556 -0.000 0.000 0.303 37 H C 0.433 175.778 175.328 0.028 0.000 1.042 37 H CA 0.498 56.536 56.048 -0.016 0.000 1.479 37 H CB 1.315 31.070 29.762 -0.012 0.000 1.493 37 H HN 0.755 nan 8.280 nan 0.000 0.534 38 I N 1.862 122.293 120.570 -0.232 0.000 4.181 38 I HA 0.478 4.648 4.170 -0.000 0.000 0.331 38 I C 0.704 176.799 176.117 -0.036 0.000 1.312 38 I CA 0.174 61.475 61.300 0.002 0.000 1.146 38 I CB 0.995 39.016 38.000 0.035 0.000 1.074 38 I HN 0.615 nan 8.210 nan 0.000 0.402 39 G N 0.506 109.117 108.800 -0.315 0.000 2.367 39 G HA2 0.403 4.362 3.960 -0.000 0.000 0.272 39 G HA3 0.403 4.362 3.960 -0.000 0.000 0.272 39 G C -1.562 173.234 174.900 -0.174 0.000 1.271 39 G CA -0.208 44.836 45.100 -0.094 0.000 0.893 39 G HN 0.100 nan 8.290 nan 0.000 0.485 40 S N -0.661 115.030 115.700 -0.015 0.000 2.549 40 S HA 0.772 5.242 4.470 -0.000 0.000 0.280 40 S C 0.277 174.908 174.600 0.053 0.000 1.109 40 S CA 0.052 58.264 58.200 0.020 0.000 0.905 40 S CB 1.605 64.834 63.200 0.047 0.000 1.081 40 S HN 1.644 nan 8.310 nan 0.000 0.477 41 S N 1.352 117.113 115.700 0.102 0.000 2.617 41 S HA 0.236 4.706 4.470 -0.000 0.000 0.259 41 S C 0.949 175.616 174.600 0.110 0.000 1.301 41 S CA -0.307 57.981 58.200 0.147 0.000 0.984 41 S CB -0.116 63.231 63.200 0.245 0.000 0.954 41 S HN 0.774 nan 8.310 nan 0.000 0.572 42 Y N 0.982 121.299 120.300 0.028 0.000 2.207 42 Y HA -0.124 4.426 4.550 -0.000 0.000 0.287 42 Y C 2.104 177.972 175.900 -0.053 0.000 1.156 42 Y CA 2.198 60.289 58.100 -0.016 0.000 1.182 42 Y CB -0.283 38.163 38.460 -0.022 0.000 0.979 42 Y HN 0.816 nan 8.280 nan 0.000 0.521 43 E N 0.276 120.479 120.200 0.005 0.000 2.494 43 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 43 E C 0.075 176.434 176.600 -0.403 0.000 1.074 43 E CA 0.331 56.608 56.400 -0.205 0.000 0.867 43 E CB 0.191 29.817 29.700 -0.123 0.000 0.924 43 E HN 0.208 nan 8.360 nan 0.000 0.502 44 K N -0.799 119.451 120.400 -0.250 0.000 3.291 44 K HA -0.174 4.146 4.320 -0.000 0.000 0.290 44 K C -1.061 175.452 176.600 -0.144 0.000 1.235 44 K CA 0.703 56.878 56.287 -0.186 0.000 0.848 44 K CB -2.556 29.824 32.500 -0.199 0.000 1.295 44 K HN 0.205 nan 8.250 nan 0.000 0.497 45 Y N 1.660 121.996 120.300 0.060 0.000 2.304 45 Y HA 0.278 4.828 4.550 -0.000 0.000 0.327 45 Y C -1.440 174.507 175.900 0.078 0.000 1.209 45 Y CA -2.253 55.898 58.100 0.084 0.000 1.299 45 Y CB 0.150 38.728 38.460 0.196 0.000 1.249 45 Y HN -0.034 nan 8.280 nan 0.000 0.519 46 P HA 0.197 nan 4.420 nan 0.000 0.275 46 P C -1.049 176.227 177.300 -0.040 0.000 1.228 46 P CA -0.103 62.995 63.100 -0.002 0.000 0.786 46 P CB 1.180 32.878 31.700 -0.004 0.000 0.927 47 L N 3.675 124.664 121.223 -0.390 0.000 2.305 47 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 47 L C -0.273 176.314 176.870 -0.472 0.000 1.013 47 L CA -0.762 53.938 54.840 -0.234 0.000 0.819 47 L CB 0.694 42.674 42.059 -0.132 0.000 1.227 47 L HN 0.373 nan 8.230 nan 0.000 0.417 48 Y N 1.969 122.282 120.300 0.022 0.000 2.446 48 Y HA 0.562 5.112 4.550 -0.000 0.000 0.345 48 Y C -0.023 175.864 175.900 -0.022 0.000 0.984 48 Y CA -0.900 57.211 58.100 0.018 0.000 1.058 48 Y CB 2.431 40.948 38.460 0.095 0.000 1.220 48 Y HN 0.162 nan 8.280 nan 0.000 0.455 49 V N 4.570 124.548 119.914 0.105 0.000 2.547 49 V HA 0.393 4.513 4.120 -0.000 0.000 0.299 49 V C -0.367 175.772 176.094 0.075 0.000 1.040 49 V CA -0.973 61.310 62.300 -0.029 0.000 0.913 49 V CB 1.752 33.423 31.823 -0.254 0.000 0.992 49 V HN 0.556 nan 8.190 nan 0.000 0.449 50 L N 4.209 125.461 121.223 0.048 0.000 2.282 50 L HA 0.522 4.862 4.340 -0.000 0.000 0.288 50 L C 0.152 177.088 176.870 0.109 0.000 1.033 50 L CA -0.371 54.509 54.840 0.066 0.000 0.807 50 L CB 1.188 43.259 42.059 0.019 0.000 1.209 50 L HN 0.574 nan 8.230 nan 0.000 0.423 51 K N 3.281 123.761 120.400 0.132 0.000 2.248 51 K HA 0.481 4.801 4.320 -0.000 0.000 0.281 51 K C -1.197 175.399 176.600 -0.006 0.000 1.054 51 K CA -0.480 55.831 56.287 0.039 0.000 0.903 51 K CB 1.191 33.746 32.500 0.092 0.000 1.077 51 K HN 0.369 nan 8.250 nan 0.000 0.474 52 V N 4.156 124.070 119.914 0.001 0.000 2.384 52 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 52 V C -0.491 175.631 176.094 0.047 0.000 1.020 52 V CA -0.515 61.808 62.300 0.039 0.000 0.850 52 V CB 1.075 32.977 31.823 0.132 0.000 0.987 52 V HN 0.997 nan 8.190 nan 0.000 0.436 53 S N 3.501 119.180 115.700 -0.036 0.000 2.656 53 S HA 0.776 5.246 4.470 -0.000 0.000 0.273 53 S C -0.806 173.701 174.600 -0.156 0.000 1.168 53 S CA -1.262 56.906 58.200 -0.052 0.000 0.817 53 S CB 1.996 65.156 63.200 -0.067 0.000 1.146 53 S HN 0.614 nan 8.310 nan 0.000 0.475 60 N N 1.008 119.737 118.700 0.049 0.000 2.371 60 N HA 0.425 5.165 4.740 -0.000 0.000 0.243 60 N C -0.396 175.123 175.510 0.015 0.000 1.287 60 N CA 0.586 53.690 53.050 0.089 0.000 0.911 60 N CB 1.236 39.777 38.487 0.090 0.000 1.142 60 N HN 0.325 nan 8.380 nan 0.000 0.451 61 A N 0.408 123.271 122.820 0.072 0.000 2.515 61 A HA 0.672 4.992 4.320 -0.000 0.000 0.296 61 A C -0.879 176.745 177.584 0.066 0.000 1.094 61 A CA -0.680 51.358 52.037 0.002 0.000 0.718 61 A CB 1.630 20.740 19.000 0.183 0.000 1.307 61 A HN 0.659 nan 8.150 nan 0.000 0.408 62 M N 2.525 122.085 119.600 -0.066 0.000 2.321 62 M HA 0.481 4.961 4.480 -0.000 0.000 0.315 62 M C -1.527 174.999 176.300 0.377 0.000 1.052 62 M CA -0.502 54.891 55.300 0.156 0.000 0.936 62 M CB 1.295 33.946 32.600 0.084 0.000 1.639 62 M HN 0.847 nan 8.290 nan 0.000 0.433 63 W N 7.819 129.304 121.300 0.308 0.000 2.390 63 W HA 0.574 5.234 4.660 -0.000 0.000 0.312 63 W C -2.264 174.326 176.519 0.119 0.000 1.123 63 W CA -0.654 56.879 57.345 0.314 0.000 1.202 63 W CB 0.733 30.430 29.460 0.396 0.000 1.251 63 W HN 0.618 nan 8.180 nan 0.000 0.511 64 I N 5.931 126.284 120.570 -0.361 0.000 2.466 64 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 64 I C -0.724 175.018 176.117 -0.624 0.000 1.026 64 I CA -0.653 60.437 61.300 -0.350 0.000 1.078 64 I CB 2.009 39.881 38.000 -0.214 0.000 1.249 64 I HN 0.351 nan 8.210 nan 0.000 0.429 65 D N 4.888 125.104 120.400 -0.307 0.000 2.269 65 D HA 0.693 5.333 4.640 -0.000 0.000 0.244 65 D C -0.903 175.388 176.300 -0.015 0.000 0.992 65 D CA -0.376 53.549 54.000 -0.125 0.000 0.894 65 D CB 1.895 42.872 40.800 0.295 0.000 1.248 65 D HN 0.363 nan 8.370 nan 0.000 0.468 66 c N 0.030 118.621 118.600 -0.014 0.000 2.971 66 c HA 0.873 5.443 4.570 -0.000 0.000 0.310 66 c C 1.090 175.169 174.090 -0.017 0.000 1.285 66 c CA -0.061 56.270 56.329 0.004 0.000 1.593 66 c CB 0.912 43.439 42.510 0.029 0.000 2.076 66 c HN 1.115 nan 8.230 nan 0.000 0.472 67 G N 0.889 109.680 108.800 -0.015 0.000 2.198 67 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 67 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 67 G C 0.500 175.422 174.900 0.038 0.000 1.025 67 G CA 0.615 45.719 45.100 0.006 0.000 0.769 67 G HN 0.932 nan 8.290 nan 0.000 0.507 68 I N -0.742 119.801 120.570 -0.045 0.000 2.286 68 I HA 0.034 4.204 4.170 -0.000 0.000 0.248 68 I C 1.170 177.271 176.117 -0.027 0.000 1.115 68 I CA 1.018 62.288 61.300 -0.050 0.000 1.392 68 I CB 0.117 38.033 38.000 -0.139 0.000 1.065 68 I HN 0.453 nan 8.210 nan 0.000 0.418 69 H N -0.685 118.434 119.070 0.081 0.000 2.504 69 H HA 0.407 4.963 4.556 -0.000 0.000 0.322 69 H C 1.006 176.442 175.328 0.180 0.000 1.055 69 H CA -0.139 55.980 56.048 0.118 0.000 1.231 69 H CB 1.698 31.523 29.762 0.106 0.000 1.417 69 H HN 0.181 nan 8.280 nan 0.000 0.472 70 A N 3.969 127.014 122.820 0.375 0.000 1.902 70 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 70 A C 2.174 180.090 177.584 0.553 0.000 1.181 70 A CA 1.410 53.748 52.037 0.501 0.000 0.623 70 A CB -0.287 19.054 19.000 0.567 0.000 0.818 70 A HN 0.858 nan 8.150 nan 0.000 0.443 71 R N 0.267 120.923 120.500 0.261 0.000 2.316 71 R HA 0.030 4.370 4.340 -0.000 0.000 0.202 71 R C -0.293 176.055 176.300 0.079 0.000 1.029 71 R CA 0.850 56.971 56.100 0.034 0.000 1.018 71 R CB -0.353 29.757 30.300 -0.316 0.000 0.888 71 R HN 0.492 nan 8.270 nan 0.000 0.471 72 E N 1.107 121.478 120.200 0.286 0.000 1.979 72 E HA -0.018 4.332 4.350 -0.000 0.000 0.285 72 E C -0.299 176.593 176.600 0.486 0.000 1.188 72 E CA -0.510 56.118 56.400 0.381 0.000 1.214 72 E CB 0.039 29.960 29.700 0.369 0.000 1.210 72 E HN 0.345 nan 8.360 nan 0.000 0.477 73 W N 0.633 122.017 121.300 0.140 0.000 2.392 73 W HA -0.128 4.532 4.660 -0.000 0.000 0.279 73 W C 1.772 178.412 176.519 0.202 0.000 1.225 73 W CA 0.023 57.419 57.345 0.085 0.000 1.233 73 W CB -0.388 28.825 29.460 -0.412 0.000 1.122 73 W HN 0.441 nan 8.180 nan 0.000 0.561 74 I N -0.012 120.846 120.570 0.480 0.000 2.567 74 I HA -0.235 3.935 4.170 -0.000 0.000 0.257 74 I C 2.590 178.923 176.117 0.361 0.000 1.184 74 I CA 1.661 63.256 61.300 0.492 0.000 1.451 74 I CB -0.883 37.343 38.000 0.376 0.000 1.089 74 I HN -0.127 nan 8.210 nan 0.000 0.441 75 S N 0.942 116.827 115.700 0.309 0.000 2.344 75 S HA -0.039 4.431 4.470 -0.000 0.000 0.217 75 S C -0.119 174.597 174.600 0.194 0.000 1.033 75 S CA 1.701 60.035 58.200 0.224 0.000 1.017 75 S CB -1.289 62.011 63.200 0.167 0.000 0.941 75 S HN 0.267 nan 8.310 nan 0.000 0.430 76 P HA -0.010 nan 4.420 nan 0.000 0.217 76 P C 1.470 178.808 177.300 0.062 0.000 1.148 76 P CA 1.612 64.705 63.100 -0.012 0.000 0.828 76 P CB -0.287 31.261 31.700 -0.254 0.000 0.783 77 A N -1.145 121.797 122.820 0.203 0.000 1.940 77 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 77 A C 2.093 179.812 177.584 0.225 0.000 1.176 77 A CA 1.512 53.687 52.037 0.229 0.000 0.631 77 A CB -1.850 17.344 19.000 0.323 0.000 0.814 77 A HN 0.163 nan 8.150 nan 0.000 0.446 78 F N 0.268 120.287 119.950 0.115 0.000 2.102 78 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 78 F C 2.486 178.380 175.800 0.157 0.000 1.105 78 F CA 1.608 59.667 58.000 0.099 0.000 1.239 78 F CB -0.740 38.255 39.000 -0.009 0.000 0.991 78 F HN 0.294 nan 8.300 nan 0.000 0.474 79 c N 0.133 118.743 118.600 0.016 0.000 2.425 79 c HA -0.154 4.416 4.570 -0.000 0.000 0.277 79 c C 2.707 176.769 174.090 -0.047 0.000 1.280 79 c CA 0.827 57.110 56.329 -0.076 0.000 1.744 79 c CB -1.417 41.087 42.510 -0.009 0.000 1.989 79 c HN 0.492 nan 8.230 nan 0.000 0.491 80 L N -0.350 120.811 121.223 -0.103 0.000 2.017 80 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 80 L C 2.354 179.280 176.870 0.094 0.000 1.073 80 L CA 1.707 56.425 54.840 -0.204 0.000 0.745 80 L CB -0.984 40.825 42.059 -0.416 0.000 0.894 80 L HN 0.583 nan 8.230 nan 0.000 0.432 81 W N -0.488 120.730 121.300 -0.137 0.000 2.335 81 W HA -0.338 4.322 4.660 -0.000 0.000 0.311 81 W C 2.568 178.858 176.519 -0.381 0.000 1.213 81 W CA 1.850 59.032 57.345 -0.272 0.000 1.274 81 W CB -0.562 28.762 29.460 -0.226 0.000 1.148 81 W HN 0.242 nan 8.180 nan 0.000 0.498 82 F N 1.009 120.728 119.950 -0.384 0.000 2.069 82 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 82 F C 2.276 177.908 175.800 -0.281 0.000 1.113 82 F CA 2.901 60.646 58.000 -0.426 0.000 1.214 82 F CB -0.868 37.776 39.000 -0.593 0.000 0.978 82 F HN -0.317 nan 8.300 nan 0.000 0.474 83 V N 0.511 120.511 119.914 0.142 0.000 2.343 83 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 83 V C 2.758 178.787 176.094 -0.109 0.000 1.051 83 V CA 1.900 64.267 62.300 0.111 0.000 1.036 83 V CB -1.753 30.296 31.823 0.376 0.000 0.654 83 V HN 0.581 nan 8.190 nan 0.000 0.451 84 G N -0.977 107.733 108.800 -0.150 0.000 2.440 84 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 84 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 84 G C 1.935 176.504 174.900 -0.552 0.000 1.154 84 G CA 1.363 46.164 45.100 -0.498 0.000 0.767 84 G HN 0.492 nan 8.290 nan 0.000 0.552 85 S N -0.023 115.315 115.700 -0.603 0.000 2.355 85 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 85 S C 2.640 177.102 174.600 -0.231 0.000 1.031 85 S CA 2.190 60.164 58.200 -0.375 0.000 0.993 85 S CB -0.478 62.464 63.200 -0.431 0.000 0.859 85 S HN 0.587 nan 8.310 nan 0.000 0.453 86 V N 0.865 120.523 119.914 -0.425 0.000 2.667 86 V HA -0.000 4.120 4.120 -0.000 0.000 0.252 86 V C 2.449 178.387 176.094 -0.260 0.000 1.065 86 V CA 1.974 64.060 62.300 -0.356 0.000 1.083 86 V CB -1.873 29.610 31.823 -0.566 0.000 0.692 86 V HN 0.729 nan 8.190 nan 0.000 0.468 87 T N -2.654 111.660 114.554 -0.399 0.000 2.851 87 T HA -0.152 4.198 4.350 -0.000 0.000 0.262 87 T C 1.921 176.328 174.700 -0.487 0.000 1.043 87 T CA 1.691 63.413 62.100 -0.630 0.000 1.140 87 T CB -0.784 67.337 68.868 -1.245 0.000 0.872 87 T HN 0.530 nan 8.240 nan 0.000 0.446 88 Y N 1.069 121.075 120.300 -0.490 0.000 2.163 88 Y HA 0.030 4.580 4.550 -0.000 0.000 0.288 88 Y C 1.716 177.333 175.900 -0.471 0.000 1.136 88 Y CA 1.085 58.901 58.100 -0.473 0.000 1.147 88 Y CB -0.168 37.891 38.460 -0.668 0.000 0.987 88 Y HN 0.238 nan 8.280 nan 0.000 0.509 89 Y N -1.808 118.482 120.300 -0.017 0.000 2.471 89 Y HA -0.017 4.533 4.550 -0.000 0.000 0.286 89 Y C -0.008 175.836 175.900 -0.094 0.000 1.188 89 Y CA -0.397 57.672 58.100 -0.051 0.000 1.286 89 Y CB -0.633 37.800 38.460 -0.046 0.000 1.072 89 Y HN 0.021 nan 8.280 nan 0.000 0.517 90 Y N 1.598 121.832 120.300 -0.110 0.000 2.677 90 Y HA 0.263 4.813 4.550 -0.000 0.000 0.335 90 Y C 1.246 177.092 175.900 -0.089 0.000 1.162 90 Y CA 0.456 58.492 58.100 -0.106 0.000 1.483 90 Y CB 0.083 38.456 38.460 -0.144 0.000 1.209 90 Y HN 0.371 nan 8.280 nan 0.000 0.528 91 G N 4.035 112.409 108.800 -0.710 0.000 2.176 91 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 91 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 91 G C 0.102 174.872 174.900 -0.216 0.000 1.024 91 G CA 0.324 45.135 45.100 -0.482 0.000 0.755 91 G HN 0.591 nan 8.290 nan 0.000 0.507 99 L N 1.469 122.759 121.223 0.112 0.000 2.043 99 L HA 0.059 4.398 4.340 -0.000 0.000 0.212 99 L C 2.307 179.399 176.870 0.369 0.000 1.075 99 L CA 1.527 56.498 54.840 0.218 0.000 0.752 99 L CB -0.283 41.813 42.059 0.061 0.000 0.891 99 L HN 0.217 nan 8.230 nan 0.000 0.432 100 L N -0.926 120.468 121.223 0.285 0.000 2.492 100 L HA -0.132 4.208 4.340 -0.000 0.000 0.223 100 L C 2.376 179.345 176.870 0.166 0.000 1.132 100 L CA 0.167 55.177 54.840 0.283 0.000 0.850 100 L CB -0.325 41.856 42.059 0.202 0.000 0.966 100 L HN 0.195 nan 8.230 nan 0.000 0.454 101 K N 0.890 121.355 120.400 0.108 0.000 2.034 101 K HA -0.222 4.098 4.320 -0.000 0.000 0.214 101 K C 0.986 177.415 176.600 -0.284 0.000 1.051 101 K CA 1.914 58.143 56.287 -0.098 0.000 0.931 101 K CB -0.118 32.293 32.500 -0.149 0.000 0.715 101 K HN 0.399 nan 8.250 nan 0.000 0.446 102 H N -1.905 117.214 119.070 0.081 0.000 2.649 102 H HA 0.400 4.956 4.556 -0.000 0.000 0.258 102 H C -0.928 174.409 175.328 0.014 0.000 1.165 102 H CA -0.292 55.782 56.048 0.043 0.000 1.006 102 H CB 0.634 30.417 29.762 0.035 0.000 1.743 102 H HN 0.063 nan 8.280 nan 0.000 0.609 103 M N 1.129 120.777 119.600 0.080 0.000 2.365 103 M HA 0.272 4.751 4.480 -0.000 0.000 0.287 103 M C -1.850 174.352 176.300 -0.163 0.000 1.154 103 M CA -0.802 54.444 55.300 -0.091 0.000 0.941 103 M CB 1.953 34.435 32.600 -0.196 0.000 1.704 103 M HN -0.048 nan 8.290 nan 0.000 0.479 104 D N 2.683 122.931 120.400 -0.252 0.000 2.294 104 D HA 0.548 5.188 4.640 -0.000 0.000 0.250 104 D C -1.370 174.629 176.300 -0.501 0.000 1.058 104 D CA 0.413 54.275 54.000 -0.231 0.000 0.950 104 D CB 1.049 41.704 40.800 -0.241 0.000 1.158 104 D HN 0.356 nan 8.370 nan 0.000 0.453 105 F N 0.253 120.128 119.950 -0.126 0.000 2.540 105 F HA 0.322 4.849 4.527 -0.000 0.000 0.317 105 F C -0.550 175.097 175.800 -0.254 0.000 1.104 105 F CA -0.953 56.992 58.000 -0.092 0.000 0.913 105 F CB 1.345 40.365 39.000 0.033 0.000 1.170 105 F HN 0.107 nan 8.300 nan 0.000 0.450 106 Y N 4.135 124.568 120.300 0.222 0.000 2.369 106 Y HA 0.504 5.054 4.550 -0.000 0.000 0.337 106 Y C -0.355 175.404 175.900 -0.234 0.000 0.961 106 Y CA -0.950 57.208 58.100 0.097 0.000 1.186 106 Y CB 0.824 39.498 38.460 0.357 0.000 1.139 106 Y HN 0.203 nan 8.280 nan 0.000 0.494 107 I N 5.339 125.833 120.570 -0.126 0.000 2.362 107 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 107 I C -0.319 175.599 176.117 -0.332 0.000 0.994 107 I CA -0.896 60.232 61.300 -0.287 0.000 1.158 107 I CB 1.612 39.536 38.000 -0.126 0.000 1.315 107 I HN 0.570 nan 8.210 nan 0.000 0.451 108 M N 9.956 129.257 119.600 -0.499 0.000 2.131 108 M HA 0.340 4.820 4.480 -0.000 0.000 0.345 108 M C -1.874 174.336 176.300 -0.150 0.000 1.060 108 M CA -2.505 52.603 55.300 -0.320 0.000 1.011 108 M CB 1.490 33.851 32.600 -0.399 0.000 1.328 108 M HN 0.192 nan 8.290 nan 0.000 0.396 109 P HA -0.013 nan 4.420 nan 0.000 0.221 109 P C -0.061 177.166 177.300 -0.122 0.000 1.150 109 P CA 0.731 63.795 63.100 -0.060 0.000 0.800 109 P CB 0.468 32.176 31.700 0.015 0.000 0.787 110 V N 0.283 120.125 119.914 -0.119 0.000 2.498 110 V HA 0.082 4.202 4.120 -0.000 0.000 0.283 110 V C 1.364 177.443 176.094 -0.025 0.000 1.015 110 V CA -0.344 61.866 62.300 -0.150 0.000 0.867 110 V CB 1.749 33.385 31.823 -0.311 0.000 1.025 110 V HN -0.278 nan 8.190 nan 0.000 0.441 111 V N 2.366 122.307 119.914 0.045 0.000 2.358 111 V HA -0.070 4.050 4.120 -0.000 0.000 0.246 111 V C 1.424 177.601 176.094 0.139 0.000 1.047 111 V CA 1.852 64.230 62.300 0.129 0.000 1.035 111 V CB -0.208 31.733 31.823 0.197 0.000 0.658 111 V HN 0.882 nan 8.190 nan 0.000 0.452 112 N N 0.956 119.743 118.700 0.145 0.000 3.229 112 N HA 0.088 4.828 4.740 -0.000 0.000 0.275 112 N C 0.904 176.557 175.510 0.238 0.000 1.225 112 N CA 0.282 53.456 53.050 0.207 0.000 1.119 112 N CB 0.766 39.399 38.487 0.243 0.000 1.392 112 N HN 0.238 nan 8.380 nan 0.000 0.520 113 V N -0.860 119.179 119.914 0.207 0.000 2.407 113 V HA -0.141 3.978 4.120 -0.000 0.000 0.248 113 V C 1.319 177.593 176.094 0.300 0.000 1.055 113 V CA 1.581 64.008 62.300 0.212 0.000 1.049 113 V CB -0.313 31.622 31.823 0.187 0.000 0.662 113 V HN 0.226 nan 8.190 nan 0.000 0.455 114 D N 1.715 122.318 120.400 0.339 0.000 2.123 114 D HA -0.014 4.626 4.640 -0.000 0.000 0.200 114 D C 2.292 178.781 176.300 0.314 0.000 0.976 114 D CA 1.854 56.066 54.000 0.353 0.000 0.831 114 D CB -0.758 40.224 40.800 0.302 0.000 0.974 114 D HN 0.562 nan 8.370 nan 0.000 0.469 115 G N -0.297 108.711 108.800 0.348 0.000 2.408 115 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 115 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 115 G C 1.592 176.799 174.900 0.512 0.000 1.150 115 G CA 0.456 45.829 45.100 0.454 0.000 0.776 115 G HN 0.242 nan 8.290 nan 0.000 0.542 116 Y N 1.612 122.106 120.300 0.323 0.000 2.145 116 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 116 Y C 2.426 178.513 175.900 0.313 0.000 1.145 116 Y CA 1.976 60.260 58.100 0.306 0.000 1.148 116 Y CB -0.418 38.122 38.460 0.133 0.000 0.981 116 Y HN 0.332 nan 8.280 nan 0.000 0.507 117 D N -1.343 119.179 120.400 0.203 0.000 2.123 117 D HA -0.286 4.353 4.640 -0.000 0.000 0.196 117 D C 2.062 178.483 176.300 0.202 0.000 0.992 117 D CA 1.520 55.577 54.000 0.095 0.000 0.833 117 D CB -0.578 40.290 40.800 0.113 0.000 0.954 117 D HN 0.462 nan 8.370 nan 0.000 0.455 118 Y N 0.585 120.952 120.300 0.111 0.000 2.224 118 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 118 Y C 2.491 178.459 175.900 0.114 0.000 1.146 118 Y CA 2.229 60.354 58.100 0.042 0.000 1.182 118 Y CB -0.745 37.641 38.460 -0.123 0.000 0.983 118 Y HN 0.158 nan 8.280 nan 0.000 0.524 119 T N -3.721 111.024 114.554 0.317 0.000 2.915 119 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 119 T C 1.616 176.487 174.700 0.285 0.000 1.071 119 T CA 1.174 63.457 62.100 0.305 0.000 1.132 119 T CB -0.814 68.361 68.868 0.511 0.000 0.878 119 T HN 0.444 nan 8.240 nan 0.000 0.479 120 W N 2.110 123.438 121.300 0.046 0.000 2.409 120 W HA 0.276 4.936 4.660 -0.000 0.000 0.299 120 W C 2.558 179.070 176.519 -0.011 0.000 1.203 120 W CA 0.624 57.972 57.345 0.006 0.000 1.298 120 W CB 0.091 29.409 29.460 -0.236 0.000 1.127 120 W HN 0.218 nan 8.180 nan 0.000 0.528 121 K N -1.001 119.478 120.400 0.132 0.000 2.335 121 K HA 0.131 4.451 4.320 -0.000 0.000 0.195 121 K C 1.472 178.011 176.600 -0.103 0.000 1.058 121 K CA 0.642 56.949 56.287 0.033 0.000 0.988 121 K CB 0.458 32.984 32.500 0.044 0.000 0.880 121 K HN 0.077 nan 8.250 nan 0.000 0.513 122 K N -0.364 119.876 120.400 -0.266 0.000 2.494 122 K HA 0.045 4.365 4.320 -0.000 0.000 0.201 122 K C -0.337 176.032 176.600 -0.387 0.000 1.338 122 K CA 0.204 56.227 56.287 -0.441 0.000 0.935 122 K CB 0.811 32.781 32.500 -0.884 0.000 1.514 122 K HN -0.137 nan 8.250 nan 0.000 0.490 123 D N 0.613 120.769 120.400 -0.407 0.000 2.323 123 D HA 0.131 4.771 4.640 -0.000 0.000 0.242 123 D C 0.175 176.489 176.300 0.023 0.000 1.347 123 D CA -0.185 53.742 54.000 -0.122 0.000 0.988 123 D CB 1.294 42.116 40.800 0.037 0.000 1.314 123 D HN -0.157 nan 8.370 nan 0.000 0.564 124 R N 3.044 123.513 120.500 -0.051 0.000 2.170 124 R HA -0.020 4.320 4.340 -0.000 0.000 0.242 124 R C 1.309 177.544 176.300 -0.109 0.000 1.145 124 R CA 1.489 57.505 56.100 -0.139 0.000 0.984 124 R CB -0.085 30.050 30.300 -0.275 0.000 0.869 124 R HN 0.410 nan 8.270 nan 0.000 0.455 125 M N -0.724 118.875 119.600 -0.002 0.000 2.431 125 M HA 0.071 4.551 4.480 -0.000 0.000 0.237 125 M C -0.255 176.077 176.300 0.054 0.000 1.130 125 M CA -0.349 54.941 55.300 -0.017 0.000 1.002 125 M CB -0.601 32.002 32.600 0.005 0.000 1.524 125 M HN 0.181 nan 8.290 nan 0.000 0.482 126 W N 2.048 123.368 121.300 0.033 0.000 2.181 126 W HA -0.007 4.653 4.660 -0.000 0.000 0.335 126 W C 1.090 177.640 176.519 0.052 0.000 1.310 126 W CA 0.674 58.086 57.345 0.112 0.000 1.226 126 W CB 0.711 30.371 29.460 0.333 0.000 1.155 126 W HN 0.314 nan 8.180 nan 0.000 0.565 127 R N 3.053 123.219 120.500 -0.556 0.000 2.243 127 R HA 0.089 4.429 4.340 -0.000 0.000 0.193 127 R C 0.569 176.772 176.300 -0.162 0.000 0.933 127 R CA 0.200 56.106 56.100 -0.323 0.000 1.105 127 R CB 0.192 30.231 30.300 -0.435 0.000 1.169 127 R HN 0.317 nan 8.270 nan 0.000 0.599 128 K N 1.585 121.689 120.400 -0.494 0.000 2.273 128 K HA 0.054 4.374 4.320 -0.000 0.000 0.240 128 K C 0.264 177.074 176.600 0.349 0.000 1.056 128 K CA -0.362 55.895 56.287 -0.049 0.000 0.910 128 K CB 0.231 32.639 32.500 -0.153 0.000 1.196 128 K HN 0.191 nan 8.250 nan 0.000 0.509 129 N N 0.368 119.263 118.700 0.325 0.000 2.332 129 N HA 0.033 4.773 4.740 -0.000 0.000 0.285 129 N C 0.088 175.798 175.510 0.333 0.000 1.292 129 N CA 0.056 53.300 53.050 0.323 0.000 0.947 129 N CB 0.338 38.943 38.487 0.196 0.000 1.084 129 N HN 0.281 nan 8.380 nan 0.000 0.529 130 R N -0.855 119.706 120.500 0.102 0.000 2.659 130 R HA 0.201 4.541 4.340 -0.000 0.000 0.418 130 R C -0.314 175.791 176.300 -0.326 0.000 1.076 130 R CA -0.351 55.692 56.100 -0.095 0.000 1.093 130 R CB -0.742 29.456 30.300 -0.170 0.000 1.400 130 R HN 0.773 nan 8.270 nan 0.000 0.583 131 S N 0.160 115.582 115.700 -0.464 0.000 2.592 131 S HA 0.492 4.962 4.470 -0.000 0.000 0.271 131 S C 0.135 174.237 174.600 -0.830 0.000 1.326 131 S CA -0.511 56.947 58.200 -1.236 0.000 1.024 131 S CB 1.268 63.946 63.200 -0.870 0.000 0.921 131 S HN 0.057 nan 8.310 nan 0.000 0.527 132 L N 2.974 123.618 121.223 -0.964 0.000 2.322 132 L HA 0.488 4.828 4.340 -0.000 0.000 0.281 132 L C 0.030 176.686 176.870 -0.356 0.000 1.014 132 L CA -0.236 54.381 54.840 -0.372 0.000 0.815 132 L CB 1.482 43.465 42.059 -0.126 0.000 1.247 132 L HN 0.727 nan 8.230 nan 0.000 0.421 133 H N 2.008 121.077 119.070 -0.001 0.000 2.495 133 H HA 0.204 4.759 4.556 -0.000 0.000 0.348 133 H C 0.374 175.737 175.328 0.059 0.000 1.113 133 H CA -0.419 55.666 56.048 0.061 0.000 1.195 133 H CB 2.346 32.166 29.762 0.097 0.000 1.521 133 H HN 0.728 nan 8.280 nan 0.000 0.509 134 E N 2.557 122.874 120.200 0.196 0.000 2.118 134 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 134 E C 0.557 177.215 176.600 0.097 0.000 0.992 134 E CA 1.250 57.722 56.400 0.120 0.000 0.804 134 E CB 0.271 30.036 29.700 0.108 0.000 0.741 134 E HN 0.443 nan 8.360 nan 0.000 0.458 135 K N 0.312 120.780 120.400 0.112 0.000 2.487 135 K HA 0.095 4.415 4.320 -0.000 0.000 0.192 135 K C -0.153 176.479 176.600 0.053 0.000 1.027 135 K CA -0.055 56.278 56.287 0.076 0.000 1.054 135 K CB 0.107 32.654 32.500 0.077 0.000 0.824 135 K HN 0.137 nan 8.250 nan 0.000 0.510 136 N N -0.228 118.509 118.700 0.061 0.000 2.430 136 N HA 0.167 4.907 4.740 -0.000 0.000 0.292 136 N C 0.305 175.806 175.510 -0.015 0.000 1.051 136 N CA -0.404 52.647 53.050 0.003 0.000 0.917 136 N CB 1.713 40.211 38.487 0.019 0.000 1.164 136 N HN -0.029 nan 8.380 nan 0.000 0.484 137 A N 1.428 124.220 122.820 -0.047 0.000 2.016 137 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 137 A C 0.552 178.120 177.584 -0.027 0.000 1.162 137 A CA 0.706 52.724 52.037 -0.031 0.000 0.662 137 A CB 0.027 19.006 19.000 -0.035 0.000 0.812 137 A HN 0.641 nan 8.150 nan 0.000 0.450 138 c N -1.680 116.889 118.600 -0.052 0.000 2.595 138 c HA 0.630 5.200 4.570 -0.000 0.000 0.338 138 c C 0.217 174.311 174.090 0.007 0.000 1.219 138 c CA -0.856 55.464 56.329 -0.015 0.000 1.811 138 c CB 1.606 44.097 42.510 -0.031 0.000 2.313 138 c HN 0.241 nan 8.230 nan 0.000 0.499 139 V N 2.219 122.181 119.914 0.080 0.000 2.509 139 V HA 0.750 4.870 4.120 -0.000 0.000 0.284 139 V C 0.619 176.855 176.094 0.236 0.000 1.047 139 V CA 1.010 63.360 62.300 0.083 0.000 0.952 139 V CB 0.594 32.415 31.823 -0.004 0.000 0.988 139 V HN 1.432 nan 8.190 nan 0.000 0.469 140 G N 3.698 112.598 108.800 0.166 0.000 2.692 140 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.686 140 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.686 140 G C -0.527 174.555 174.900 0.303 0.000 1.243 140 G CA -0.429 44.823 45.100 0.253 0.000 0.782 140 G HN 0.820 nan 8.290 nan 0.000 0.625 141 T N 1.214 115.922 114.554 0.258 0.000 2.863 141 T HA 0.510 4.859 4.350 -0.000 0.000 0.285 141 T C -0.410 174.378 174.700 0.147 0.000 1.009 141 T CA -0.339 61.899 62.100 0.230 0.000 0.989 141 T CB 1.798 70.729 68.868 0.105 0.000 1.004 141 T HN 0.752 nan 8.240 nan 0.000 0.455 142 D N 2.648 123.119 120.400 0.119 0.000 2.342 142 D HA 0.089 4.729 4.640 -0.000 0.000 0.260 142 D C 1.293 177.715 176.300 0.203 0.000 1.278 142 D CA -0.154 53.947 54.000 0.169 0.000 0.910 142 D CB 0.417 41.301 40.800 0.140 0.000 1.079 142 D HN 0.431 nan 8.370 nan 0.000 0.496 143 L N 3.380 124.745 121.223 0.236 0.000 2.187 143 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 143 L C 1.638 178.713 176.870 0.342 0.000 1.100 143 L CA 0.687 55.651 54.840 0.208 0.000 0.765 143 L CB -0.332 41.846 42.059 0.199 0.000 0.904 143 L HN 0.326 nan 8.230 nan 0.000 0.437 144 N N -0.065 118.856 118.700 0.369 0.000 2.362 144 N HA -0.029 4.711 4.740 -0.000 0.000 0.204 144 N C 1.015 176.754 175.510 0.381 0.000 1.166 144 N CA 0.240 53.539 53.050 0.414 0.000 0.831 144 N CB 0.233 38.936 38.487 0.359 0.000 1.008 144 N HN 0.070 nan 8.380 nan 0.000 0.472 145 R N -0.895 119.793 120.500 0.314 0.000 2.535 145 R HA 0.227 4.567 4.340 -0.000 0.000 0.323 145 R C 0.519 176.993 176.300 0.291 0.000 0.979 145 R CA -0.073 56.167 56.100 0.233 0.000 1.120 145 R CB -0.327 30.024 30.300 0.086 0.000 1.306 145 R HN 0.286 nan 8.270 nan 0.000 0.540 146 N N 0.031 118.901 118.700 0.284 0.000 2.236 146 N HA 0.090 4.830 4.740 -0.000 0.000 0.196 146 N C -0.451 175.022 175.510 -0.061 0.000 1.114 146 N CA -0.054 53.093 53.050 0.162 0.000 0.859 146 N CB 0.430 38.866 38.487 -0.085 0.000 0.982 146 N HN -0.103 nan 8.380 nan 0.000 0.493 147 F N 1.008 120.975 119.950 0.028 0.000 2.406 147 F HA 0.301 4.827 4.527 -0.000 0.000 0.327 147 F C 1.271 176.987 175.800 -0.140 0.000 1.153 147 F CA -0.659 57.229 58.000 -0.187 0.000 1.218 147 F CB 0.757 39.671 39.000 -0.143 0.000 1.215 147 F HN -0.090 nan 8.300 nan 0.000 0.570 148 A N 1.657 124.347 122.820 -0.217 0.000 3.117 148 A HA 0.333 4.653 4.320 -0.000 0.000 0.255 148 A C 0.510 178.221 177.584 0.212 0.000 1.583 148 A CA -0.131 51.840 52.037 -0.109 0.000 1.234 148 A CB -1.504 17.363 19.000 -0.223 0.000 1.076 148 A HN 0.662 nan 8.150 nan 0.000 0.653 149 S N -0.073 115.823 115.700 0.327 0.000 2.641 149 S HA 0.234 4.704 4.470 -0.000 0.000 0.261 149 S C 0.200 174.824 174.600 0.040 0.000 1.257 149 S CA -0.477 57.925 58.200 0.336 0.000 0.983 149 S CB 0.242 63.720 63.200 0.463 0.000 0.990 149 S HN 0.443 nan 8.310 nan 0.000 0.572 150 K N 1.258 121.440 120.400 -0.364 0.000 1.985 150 K HA 0.071 4.391 4.320 -0.000 0.000 0.234 150 K C -1.085 175.210 176.600 -0.507 0.000 1.140 150 K CA 0.359 56.213 56.287 -0.722 0.000 1.141 150 K CB -0.552 31.082 32.500 -1.442 0.000 1.165 150 K HN 0.598 nan 8.250 nan 0.000 0.301 151 W N 2.483 123.784 121.300 0.001 0.000 3.439 151 W HA 0.170 4.830 4.660 -0.000 0.000 0.323 151 W C -0.056 176.478 176.519 0.025 0.000 1.174 151 W CA -0.837 56.520 57.345 0.020 0.000 1.224 151 W CB 0.875 30.329 29.460 -0.010 0.000 1.348 151 W HN 0.509 nan 8.180 nan 0.000 0.498 152 c N 4.311 122.304 118.600 -1.012 0.000 4.358 152 c HA -0.112 4.458 4.570 -0.000 0.000 0.287 152 c C 1.250 175.106 174.090 -0.390 0.000 1.414 152 c CA 1.390 57.152 56.329 -0.944 0.000 1.949 152 c CB -1.987 39.606 42.510 -1.528 0.000 1.274 152 c HN 1.114 nan 8.230 nan 0.000 0.793 153 G N -0.506 108.176 108.800 -0.195 0.000 2.582 153 G HA2 0.417 4.376 3.960 -0.000 0.000 0.232 153 G HA3 0.417 4.376 3.960 -0.000 0.000 0.232 153 G C -0.277 174.574 174.900 -0.082 0.000 1.458 153 G CA 0.249 45.298 45.100 -0.084 0.000 1.062 153 G HN 0.783 nan 8.290 nan 0.000 0.566 154 E N -0.228 119.934 120.200 -0.063 0.000 2.417 154 E HA 0.351 4.701 4.350 -0.000 0.000 0.261 154 E C 1.051 177.634 176.600 -0.027 0.000 1.000 154 E CA 0.866 57.234 56.400 -0.053 0.000 0.919 154 E CB -0.159 29.507 29.700 -0.057 0.000 0.955 154 E HN 1.010 nan 8.360 nan 0.000 0.455 155 G N 2.306 111.087 108.800 -0.031 0.000 2.179 155 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.220 155 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.220 155 G C -0.095 174.789 174.900 -0.026 0.000 0.990 155 G CA -0.105 44.990 45.100 -0.008 0.000 0.646 155 G HN 0.894 nan 8.290 nan 0.000 0.517 156 A N -0.867 121.912 122.820 -0.067 0.000 2.539 156 A HA 0.933 5.253 4.320 -0.000 0.000 0.296 156 A C -0.230 177.285 177.584 -0.114 0.000 1.073 156 A CA 0.492 52.468 52.037 -0.103 0.000 0.700 156 A CB 1.741 20.633 19.000 -0.181 0.000 1.296 156 A HN 1.581 nan 8.150 nan 0.000 0.405 157 S N -0.377 115.273 115.700 -0.083 0.000 2.503 157 S HA 0.520 4.990 4.470 -0.000 0.000 0.301 157 S C 0.946 175.564 174.600 0.031 0.000 1.087 157 S CA 0.205 58.388 58.200 -0.028 0.000 1.042 157 S CB 1.257 64.465 63.200 0.013 0.000 1.043 157 S HN 1.605 nan 8.310 nan 0.000 0.489 158 S N 2.363 118.081 115.700 0.029 0.000 2.575 158 S HA 0.161 4.631 4.470 -0.000 0.000 0.215 158 S C 0.637 175.341 174.600 0.174 0.000 0.966 158 S CA -0.211 58.055 58.200 0.111 0.000 0.911 158 S CB -0.047 63.161 63.200 0.014 0.000 0.780 158 S HN 0.550 nan 8.310 nan 0.000 0.514 159 S N 2.203 117.949 115.700 0.077 0.000 2.465 159 S HA 0.336 4.806 4.470 -0.000 0.000 0.279 159 S C 1.303 175.695 174.600 -0.346 0.000 1.201 159 S CA -0.108 58.038 58.200 -0.090 0.000 1.053 159 S CB 0.860 64.020 63.200 -0.066 0.000 0.953 159 S HN 0.524 nan 8.310 nan 0.000 0.488 160 S N 3.502 118.771 115.700 -0.718 0.000 2.442 160 S HA -0.105 4.365 4.470 -0.000 0.000 0.236 160 S C 1.561 175.881 174.600 -0.466 0.000 1.007 160 S CA 0.959 58.458 58.200 -1.169 0.000 0.965 160 S CB -0.855 61.874 63.200 -0.786 0.000 0.773 160 S HN 0.780 nan 8.310 nan 0.000 0.504 161 c N 1.933 120.383 118.600 -0.251 0.000 2.576 161 c HA 0.388 4.958 4.570 -0.000 0.000 0.267 161 c C 1.625 175.659 174.090 -0.094 0.000 1.364 161 c CA -0.323 55.932 56.329 -0.122 0.000 1.723 161 c CB -1.709 40.754 42.510 -0.078 0.000 1.778 161 c HN 0.672 nan 8.230 nan 0.000 0.572 162 S N 0.666 116.314 115.700 -0.086 0.000 2.584 162 S HA 0.126 4.596 4.470 -0.000 0.000 0.273 162 S C 0.894 175.458 174.600 -0.059 0.000 1.311 162 S CA -0.218 57.950 58.200 -0.053 0.000 1.034 162 S CB 0.613 63.806 63.200 -0.012 0.000 0.939 162 S HN 0.533 nan 8.310 nan 0.000 0.513 163 E N 2.130 122.266 120.200 -0.107 0.000 2.409 163 E HA -0.050 4.300 4.350 -0.000 0.000 0.198 163 E C 0.908 177.447 176.600 -0.103 0.000 1.024 163 E CA 0.877 57.179 56.400 -0.163 0.000 0.861 163 E CB -0.201 29.378 29.700 -0.201 0.000 0.788 163 E HN 0.797 nan 8.360 nan 0.000 0.521 164 I N -2.430 118.113 120.570 -0.045 0.000 3.762 164 I HA 0.199 4.368 4.170 -0.000 0.000 0.333 164 I C -0.084 176.058 176.117 0.041 0.000 1.566 164 I CA -0.969 60.323 61.300 -0.013 0.000 1.129 164 I CB -0.130 37.837 38.000 -0.055 0.000 1.218 164 I HN -0.187 nan 8.210 nan 0.000 0.456 165 Y N 2.702 122.965 120.300 -0.062 0.000 2.721 165 Y HA -0.009 4.541 4.550 -0.000 0.000 0.329 165 Y C 1.567 177.457 175.900 -0.016 0.000 1.211 165 Y CA -0.617 57.455 58.100 -0.048 0.000 1.512 165 Y CB 0.824 39.266 38.460 -0.028 0.000 1.249 165 Y HN 0.593 nan 8.280 nan 0.000 0.549 166 c N 4.142 122.414 118.600 -0.547 0.000 2.562 166 c HA 0.594 5.164 4.570 -0.000 0.000 0.266 166 c C 1.169 175.014 174.090 -0.408 0.000 1.382 166 c CA 0.013 56.070 56.329 -0.453 0.000 1.742 166 c CB -1.636 40.427 42.510 -0.745 0.000 1.812 166 c HN 1.424 nan 8.230 nan 0.000 0.559 167 G N 0.709 108.766 108.800 -1.239 0.000 2.710 167 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.668 167 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.668 167 G C 0.394 175.088 174.900 -0.342 0.000 1.320 167 G CA 0.475 45.127 45.100 -0.747 0.000 0.860 167 G HN 0.992 nan 8.290 nan 0.000 0.538 168 T N -2.232 112.139 114.554 -0.305 0.000 3.023 168 T HA 0.419 4.769 4.350 -0.000 0.000 0.266 168 T C 0.714 175.502 174.700 0.147 0.000 1.093 168 T CA 2.234 64.284 62.100 -0.083 0.000 1.129 168 T CB -0.176 68.529 68.868 -0.272 0.000 0.899 168 T HN 2.097 nan 8.240 nan 0.000 0.491 169 Y N -3.006 117.209 120.300 -0.141 0.000 2.774 169 Y HA 0.614 5.164 4.550 -0.000 0.000 0.346 169 Y C -3.570 171.777 175.900 -0.921 0.000 1.222 169 Y CA -3.152 54.575 58.100 -0.621 0.000 1.088 169 Y CB 0.010 38.234 38.460 -0.394 0.000 1.354 169 Y HN -0.301 nan 8.280 nan 0.000 0.455 170 P HA 0.129 nan 4.420 nan 0.000 0.263 170 P C -0.673 176.316 177.300 -0.518 0.000 1.195 170 P CA 1.177 63.667 63.100 -1.017 0.000 0.762 170 P CB 0.339 31.526 31.700 -0.855 0.000 0.799 171 E N 0.528 120.407 120.200 -0.534 0.000 2.791 171 E HA -0.235 4.115 4.350 -0.000 0.000 0.271 171 E C 0.899 177.253 176.600 -0.410 0.000 1.044 171 E CA 0.752 56.876 56.400 -0.459 0.000 0.814 171 E CB -1.933 27.544 29.700 -0.373 0.000 1.400 171 E HN 0.635 nan 8.360 nan 0.000 0.423 172 S N -0.513 114.760 115.700 -0.712 0.000 2.442 172 S HA -0.130 4.340 4.470 -0.000 0.000 0.236 172 S C 0.812 175.226 174.600 -0.309 0.000 1.007 172 S CA 0.713 58.363 58.200 -0.917 0.000 0.965 172 S CB 0.185 62.538 63.200 -1.411 0.000 0.773 172 S HN 0.202 nan 8.310 nan 0.000 0.504 173 E N 2.462 122.520 120.200 -0.236 0.000 2.283 173 E HA 0.263 4.613 4.350 -0.000 0.000 0.278 173 E C -1.781 174.778 176.600 -0.068 0.000 1.027 173 E CA -2.792 53.559 56.400 -0.082 0.000 0.843 173 E CB 0.958 30.618 29.700 -0.066 0.000 1.062 173 E HN 0.200 nan 8.360 nan 0.000 0.401 174 P HA -0.105 nan 4.420 nan 0.000 0.221 174 P C 0.456 177.764 177.300 0.015 0.000 1.150 174 P CA 1.024 64.139 63.100 0.025 0.000 0.800 174 P CB 0.589 32.332 31.700 0.072 0.000 0.787 175 E N -0.140 120.079 120.200 0.032 0.000 2.107 175 E HA -0.078 4.271 4.350 -0.000 0.000 0.191 175 E C 2.146 178.749 176.600 0.004 0.000 0.982 175 E CA 0.763 57.196 56.400 0.055 0.000 0.809 175 E CB -1.089 28.674 29.700 0.104 0.000 0.756 175 E HN 0.045 nan 8.360 nan 0.000 0.459 176 V N 0.954 120.785 119.914 -0.139 0.000 2.379 176 V HA -0.212 3.907 4.120 -0.000 0.000 0.245 176 V C 2.193 178.071 176.094 -0.360 0.000 1.044 176 V CA 1.568 63.607 62.300 -0.435 0.000 1.036 176 V CB -0.359 30.996 31.823 -0.779 0.000 0.664 176 V HN 0.132 nan 8.190 nan 0.000 0.453 177 K N 1.336 121.592 120.400 -0.239 0.000 2.074 177 K HA -0.164 4.155 4.320 -0.000 0.000 0.209 177 K C 2.050 178.623 176.600 -0.044 0.000 1.048 177 K CA 1.981 58.179 56.287 -0.148 0.000 0.926 177 K CB -0.841 31.611 32.500 -0.081 0.000 0.713 177 K HN 0.390 nan 8.250 nan 0.000 0.444 178 A N -0.075 122.748 122.820 0.005 0.000 1.877 178 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 178 A C 2.381 180.051 177.584 0.144 0.000 1.186 178 A CA 1.989 54.072 52.037 0.076 0.000 0.620 178 A CB -0.862 18.176 19.000 0.064 0.000 0.822 178 A HN 0.126 nan 8.150 nan 0.000 0.443 179 V N -0.200 119.808 119.914 0.157 0.000 2.295 179 V HA -0.229 3.890 4.120 -0.000 0.000 0.246 179 V C 3.076 179.272 176.094 0.170 0.000 1.049 179 V CA 1.991 64.425 62.300 0.222 0.000 1.024 179 V CB -1.264 30.792 31.823 0.389 0.000 0.648 179 V HN 0.623 nan 8.190 nan 0.000 0.447 180 A N -0.300 122.580 122.820 0.100 0.000 1.902 180 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 180 A C 2.013 179.696 177.584 0.164 0.000 1.181 180 A CA 2.073 54.132 52.037 0.038 0.000 0.623 180 A CB -0.647 18.090 19.000 -0.439 0.000 0.818 180 A HN 0.530 nan 8.150 nan 0.000 0.443 181 D N -1.305 119.155 120.400 0.100 0.000 2.117 181 D HA -0.113 4.526 4.640 -0.000 0.000 0.197 181 D C 1.603 177.980 176.300 0.129 0.000 0.987 181 D CA 1.099 55.164 54.000 0.109 0.000 0.829 181 D CB -0.368 40.487 40.800 0.092 0.000 0.961 181 D HN 0.469 nan 8.370 nan 0.000 0.460 182 F N 0.992 120.963 119.950 0.036 0.000 2.146 182 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 182 F C 2.121 177.896 175.800 -0.041 0.000 1.096 182 F CA 1.038 59.046 58.000 0.013 0.000 1.275 182 F CB -0.147 38.887 39.000 0.056 0.000 1.008 182 F HN -0.112 nan 8.300 nan 0.000 0.480 183 L N -0.186 121.075 121.223 0.065 0.000 2.093 183 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 183 L C 2.631 179.466 176.870 -0.058 0.000 1.085 183 L CA 1.199 56.011 54.840 -0.047 0.000 0.755 183 L CB -0.630 41.413 42.059 -0.025 0.000 0.904 183 L HN 0.027 nan 8.230 nan 0.000 0.435 184 R N -0.161 120.377 120.500 0.063 0.000 2.083 184 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 184 R C 2.424 178.679 176.300 -0.076 0.000 1.137 184 R CA 1.614 57.725 56.100 0.019 0.000 0.951 184 R CB -0.356 30.008 30.300 0.107 0.000 0.851 184 R HN 0.239 nan 8.270 nan 0.000 0.434 185 R N 0.611 121.038 120.500 -0.122 0.000 2.120 185 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 185 R C 0.840 177.007 176.300 -0.221 0.000 1.123 185 R CA 1.397 57.398 56.100 -0.165 0.000 0.975 185 R CB 0.086 30.269 30.300 -0.194 0.000 0.866 185 R HN 0.206 nan 8.270 nan 0.000 0.446 186 N N 0.267 118.773 118.700 -0.323 0.000 2.238 186 N HA -0.011 4.729 4.740 -0.000 0.000 0.222 186 N C 0.730 176.169 175.510 -0.118 0.000 1.133 186 N CA 0.001 52.888 53.050 -0.272 0.000 0.854 186 N CB 0.633 38.781 38.487 -0.565 0.000 1.041 186 N HN 0.171 nan 8.380 nan 0.000 0.510 187 I N 1.604 122.102 120.570 -0.120 0.000 2.454 187 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 187 I C 1.490 177.562 176.117 -0.075 0.000 1.156 187 I CA 1.426 62.670 61.300 -0.093 0.000 1.433 187 I CB 0.040 37.968 38.000 -0.121 0.000 1.082 187 I HN -0.105 nan 8.210 nan 0.000 0.432 188 K N 0.959 121.287 120.400 -0.120 0.000 2.665 188 K HA 0.042 4.361 4.320 -0.000 0.000 0.196 188 K C 0.200 176.685 176.600 -0.191 0.000 1.021 188 K CA -0.037 56.135 56.287 -0.191 0.000 1.066 188 K CB -0.660 31.666 32.500 -0.289 0.000 0.849 188 K HN 0.349 nan 8.250 nan 0.000 0.500 189 I N 2.202 122.923 120.570 0.252 0.000 2.735 189 I HA -0.346 3.824 4.170 -0.000 0.000 0.129 189 I C 0.916 177.159 176.117 0.209 0.000 0.883 189 I CA 0.734 62.200 61.300 0.277 0.000 2.782 189 I CB -0.000 38.181 38.000 0.302 0.000 0.556 189 I HN 0.180 nan 8.210 nan 0.000 0.352 190 K N 4.714 125.251 120.400 0.228 0.000 2.355 190 K HA 0.501 4.821 4.320 -0.000 0.000 0.198 190 K C 0.232 177.028 176.600 0.328 0.000 1.039 190 K CA 0.530 56.956 56.287 0.232 0.000 1.075 190 K CB 1.066 33.693 32.500 0.212 0.000 0.870 190 K HN 0.699 nan 8.250 nan 0.000 0.540 191 A N 0.522 123.548 122.820 0.343 0.000 2.572 191 A HA 0.650 4.970 4.320 -0.000 0.000 0.295 191 A C -2.067 175.812 177.584 0.491 0.000 1.072 191 A CA -0.664 51.633 52.037 0.433 0.000 0.691 191 A CB 1.319 20.562 19.000 0.405 0.000 1.291 191 A HN 0.148 nan 8.150 nan 0.000 0.404 192 Y N 0.974 121.507 120.300 0.388 0.000 2.396 192 Y HA 0.742 5.292 4.550 -0.000 0.000 0.332 192 Y C -1.520 174.656 175.900 0.460 0.000 1.034 192 Y CA -0.753 57.600 58.100 0.423 0.000 1.057 192 Y CB 1.417 40.037 38.460 0.267 0.000 1.220 192 Y HN 0.626 nan 8.280 nan 0.000 0.440 193 I N 4.929 125.435 120.570 -0.106 0.000 2.533 193 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 193 I C -0.802 175.193 176.117 -0.202 0.000 1.056 193 I CA -0.876 60.441 61.300 0.027 0.000 1.057 193 I CB 2.237 40.364 38.000 0.211 0.000 1.240 193 I HN 0.568 nan 8.210 nan 0.000 0.423 194 S N 7.134 122.853 115.700 0.031 0.000 2.456 194 S HA 0.571 5.041 4.470 -0.000 0.000 0.316 194 S C -0.367 174.415 174.600 0.304 0.000 1.089 194 S CA -0.766 57.536 58.200 0.169 0.000 1.101 194 S CB 0.576 64.018 63.200 0.404 0.000 0.995 194 S HN 0.384 nan 8.310 nan 0.000 0.468 195 M N 5.645 125.346 119.600 0.167 0.000 2.144 195 M HA 0.394 4.874 4.480 -0.000 0.000 0.356 195 M C 0.116 176.510 176.300 0.156 0.000 1.217 195 M CA 0.056 55.449 55.300 0.155 0.000 1.087 195 M CB 0.323 32.938 32.600 0.025 0.000 1.609 195 M HN 0.691 nan 8.290 nan 0.000 0.467 196 H N 0.307 119.503 119.070 0.210 0.000 2.869 196 H HA 0.727 5.283 4.556 -0.000 0.000 0.342 196 H C -0.426 175.067 175.328 0.276 0.000 1.250 196 H CA -0.580 55.623 56.048 0.259 0.000 1.217 196 H CB 2.307 32.234 29.762 0.275 0.000 1.917 196 H HN 0.709 nan 8.280 nan 0.000 0.586 197 S N -0.032 115.954 115.700 0.475 0.000 2.618 197 S HA 0.535 5.005 4.470 -0.000 0.000 0.277 197 S C -1.302 173.569 174.600 0.452 0.000 1.138 197 S CA -0.829 57.626 58.200 0.426 0.000 0.844 197 S CB 1.893 65.345 63.200 0.421 0.000 1.127 197 S HN 0.630 nan 8.310 nan 0.000 0.474 198 Y N -0.968 119.428 120.300 0.159 0.000 2.753 198 Y HA 0.881 5.431 4.550 -0.000 0.000 0.324 198 Y C 0.815 176.711 175.900 -0.007 0.000 1.147 198 Y CA -0.486 57.631 58.100 0.028 0.000 1.173 198 Y CB 0.972 39.353 38.460 -0.131 0.000 1.361 198 Y HN 1.528 nan 8.280 nan 0.000 0.545 199 S N -2.286 113.475 115.700 0.101 0.000 2.066 199 S HA -0.192 4.278 4.470 -0.000 0.000 0.234 199 S C -0.429 174.100 174.600 -0.119 0.000 1.363 199 S CA 0.025 58.214 58.200 -0.018 0.000 1.043 199 S CB -2.315 60.796 63.200 -0.149 0.000 1.319 199 S HN 1.019 nan 8.310 nan 0.000 0.645 200 Q N 0.764 120.459 119.800 -0.176 0.000 2.444 200 Q HA -0.154 4.186 4.340 -0.000 0.000 0.343 200 Q C -0.894 174.933 176.000 -0.288 0.000 1.458 200 Q CA 1.417 56.854 55.803 -0.611 0.000 0.903 200 Q CB -1.367 26.786 28.738 -0.974 0.000 1.127 200 Q HN 0.839 nan 8.270 nan 0.000 0.344 201 K N 0.625 121.057 120.400 0.052 0.000 2.532 201 K HA 0.680 5.000 4.320 -0.000 0.000 0.265 201 K C -0.765 175.836 176.600 0.001 0.000 0.948 201 K CA -0.907 55.417 56.287 0.061 0.000 0.842 201 K CB 1.893 34.367 32.500 -0.043 0.000 1.392 201 K HN 0.117 nan 8.250 nan 0.000 0.436 202 I N 2.568 123.093 120.570 -0.074 0.000 2.382 202 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 202 I C -0.285 175.852 176.117 0.033 0.000 1.002 202 I CA -1.077 60.107 61.300 -0.193 0.000 1.135 202 I CB 1.694 39.453 38.000 -0.402 0.000 1.288 202 I HN 0.370 nan 8.210 nan 0.000 0.448 203 V N 4.270 124.213 119.914 0.048 0.000 2.960 203 V HA 0.776 4.896 4.120 -0.000 0.000 0.315 203 V C -0.863 175.257 176.094 0.042 0.000 1.087 203 V CA -0.609 61.630 62.300 -0.101 0.000 0.982 203 V CB 1.949 33.626 31.823 -0.243 0.000 1.039 203 V HN 0.645 nan 8.190 nan 0.000 0.437 204 F N -0.516 119.382 119.950 -0.086 0.000 2.664 204 F HA 0.991 5.518 4.527 -0.000 0.000 0.317 204 F C -3.066 172.515 175.800 -0.365 0.000 1.108 204 F CA -3.062 54.773 58.000 -0.275 0.000 0.957 204 F CB 0.747 39.511 39.000 -0.395 0.000 1.365 204 F HN 0.319 nan 8.300 nan 0.000 0.475 205 P HA 0.107 nan 4.420 nan 0.000 0.268 205 P C -1.465 175.523 177.300 -0.521 0.000 1.208 205 P CA 0.409 63.168 63.100 -0.569 0.000 0.777 205 P CB 0.198 31.228 31.700 -1.117 0.000 0.875 206 Y N -0.180 119.966 120.300 -0.258 0.000 2.457 206 Y HA 0.293 4.842 4.550 -0.000 0.000 0.333 206 Y C 1.652 177.379 175.900 -0.288 0.000 1.119 206 Y CA -0.025 57.840 58.100 -0.391 0.000 1.143 206 Y CB 1.395 39.505 38.460 -0.583 0.000 1.230 206 Y HN 0.258 nan 8.280 nan 0.000 0.469 207 S N 0.162 115.835 115.700 -0.045 0.000 2.497 207 S HA -0.071 4.398 4.470 -0.000 0.000 0.218 207 S C 1.309 175.969 174.600 0.100 0.000 1.023 207 S CA 0.066 58.268 58.200 0.002 0.000 0.913 207 S CB -0.168 63.047 63.200 0.025 0.000 0.800 207 S HN 0.758 nan 8.310 nan 0.000 0.505 208 Y N 1.558 121.948 120.300 0.150 0.000 2.516 208 Y HA 0.509 5.059 4.550 -0.000 0.000 0.291 208 Y C 0.717 176.645 175.900 0.047 0.000 1.131 208 Y CA -0.267 57.906 58.100 0.121 0.000 1.281 208 Y CB -0.547 38.019 38.460 0.178 0.000 1.013 208 Y HN 0.161 nan 8.280 nan 0.000 0.554 209 S N -0.341 115.483 115.700 0.206 0.000 2.625 209 S HA 0.483 4.953 4.470 -0.000 0.000 0.271 209 S C -0.032 174.608 174.600 0.067 0.000 1.161 209 S CA -1.027 57.250 58.200 0.130 0.000 0.820 209 S CB 1.349 64.686 63.200 0.228 0.000 1.137 209 S HN 0.280 nan 8.310 nan 0.000 0.470 210 R N 0.941 121.470 120.500 0.048 0.000 2.310 210 R HA 0.267 4.607 4.340 -0.000 0.000 0.202 210 R C 0.217 176.559 176.300 0.070 0.000 0.933 210 R CA 0.001 56.127 56.100 0.044 0.000 1.054 210 R CB 0.030 30.342 30.300 0.020 0.000 0.985 210 R HN 0.445 nan 8.270 nan 0.000 0.489 211 S N 1.419 117.182 115.700 0.106 0.000 2.558 211 S HA 0.065 4.534 4.470 -0.000 0.000 0.288 211 S C 0.354 175.080 174.600 0.210 0.000 1.318 211 S CA 0.018 58.305 58.200 0.145 0.000 1.056 211 S CB 0.603 63.907 63.200 0.173 0.000 0.853 211 S HN 0.219 nan 8.310 nan 0.000 0.505 212 R N 1.903 122.487 120.500 0.140 0.000 2.438 212 R HA 0.175 4.515 4.340 -0.000 0.000 0.287 212 R C 0.666 177.068 176.300 0.171 0.000 1.077 212 R CA -0.244 55.922 56.100 0.109 0.000 1.034 212 R CB 0.502 30.784 30.300 -0.030 0.000 0.993 212 R HN 0.782 nan 8.270 nan 0.000 0.459 213 S N 1.627 117.336 115.700 0.016 0.000 2.584 213 S HA 0.017 4.487 4.470 -0.000 0.000 0.270 213 S C 1.094 175.721 174.600 0.046 0.000 1.346 213 S CA -0.676 57.419 58.200 -0.175 0.000 1.018 213 S CB 1.442 64.166 63.200 -0.793 0.000 0.899 213 S HN 0.728 nan 8.310 nan 0.000 0.542 214 K N 0.545 121.031 120.400 0.144 0.000 2.103 214 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 214 K C 0.293 176.937 176.600 0.074 0.000 1.048 214 K CA 1.716 58.075 56.287 0.120 0.000 0.930 214 K CB -0.222 32.349 32.500 0.120 0.000 0.716 214 K HN 0.701 nan 8.250 nan 0.000 0.444 215 D N -0.706 119.734 120.400 0.066 0.000 2.395 215 D HA -0.034 4.605 4.640 -0.000 0.000 0.226 215 D C 0.877 177.099 176.300 -0.130 0.000 1.146 215 D CA 0.072 54.054 54.000 -0.030 0.000 0.830 215 D CB 0.169 40.948 40.800 -0.036 0.000 0.958 215 D HN 0.391 nan 8.370 nan 0.000 0.501 216 H N 1.790 120.761 119.070 -0.165 0.000 2.321 216 H HA -0.184 4.372 4.556 -0.000 0.000 0.295 216 H C 2.017 177.202 175.328 -0.239 0.000 1.102 216 H CA 2.177 58.114 56.048 -0.184 0.000 1.266 216 H CB 0.416 30.167 29.762 -0.018 0.000 1.363 216 H HN 0.146 nan 8.280 nan 0.000 0.492 217 E N -0.034 120.195 120.200 0.048 0.000 2.051 217 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 217 E C 2.310 178.828 176.600 -0.136 0.000 0.991 217 E CA 1.392 57.795 56.400 0.006 0.000 0.799 217 E CB -0.105 29.620 29.700 0.041 0.000 0.748 217 E HN 0.696 nan 8.360 nan 0.000 0.449 218 E N 0.151 120.277 120.200 -0.124 0.000 2.072 218 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 218 E C 2.298 178.769 176.600 -0.216 0.000 0.985 218 E CA 0.820 57.161 56.400 -0.098 0.000 0.801 218 E CB -0.008 29.702 29.700 0.017 0.000 0.750 218 E HN 0.316 nan 8.360 nan 0.000 0.452 219 L N 0.261 121.235 121.223 -0.415 0.000 2.046 219 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 219 L C 2.768 179.122 176.870 -0.860 0.000 1.077 219 L CA 1.104 55.575 54.840 -0.614 0.000 0.747 219 L CB -0.537 40.915 42.059 -1.012 0.000 0.896 219 L HN 0.173 nan 8.230 nan 0.000 0.432 220 S N 0.250 115.278 115.700 -1.121 0.000 2.368 220 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 220 S C 1.934 176.322 174.600 -0.354 0.000 1.030 220 S CA 1.287 59.084 58.200 -0.671 0.000 0.999 220 S CB -0.205 62.768 63.200 -0.379 0.000 0.844 220 S HN 0.282 nan 8.310 nan 0.000 0.459 221 L N 1.771 122.820 121.223 -0.290 0.000 2.017 221 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 221 L C 2.319 179.038 176.870 -0.251 0.000 1.073 221 L CA 1.795 56.506 54.840 -0.216 0.000 0.745 221 L CB -0.991 40.983 42.059 -0.142 0.000 0.894 221 L HN 0.225 nan 8.230 nan 0.000 0.432 222 V N 0.222 119.966 119.914 -0.283 0.000 2.332 222 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 222 V C 2.830 178.743 176.094 -0.301 0.000 1.055 222 V CA 1.680 63.787 62.300 -0.322 0.000 1.038 222 V CB -1.485 30.191 31.823 -0.245 0.000 0.651 222 V HN 0.629 nan 8.190 nan 0.000 0.450 223 A N 0.015 122.686 122.820 -0.248 0.000 1.908 223 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 223 A C 2.371 179.775 177.584 -0.300 0.000 1.181 223 A CA 1.999 53.888 52.037 -0.246 0.000 0.627 223 A CB -0.498 18.520 19.000 0.031 0.000 0.818 223 A HN 0.533 nan 8.150 nan 0.000 0.445 224 R N -0.359 119.895 120.500 -0.409 0.000 2.081 224 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 224 R C 2.156 178.374 176.300 -0.137 0.000 1.131 224 R CA 1.594 57.467 56.100 -0.379 0.000 0.960 224 R CB -0.366 29.712 30.300 -0.369 0.000 0.856 224 R HN 0.687 nan 8.270 nan 0.000 0.436 225 E N 0.486 120.605 120.200 -0.135 0.000 2.085 225 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 225 E C 2.061 178.659 176.600 -0.005 0.000 0.994 225 E CA 1.291 57.666 56.400 -0.040 0.000 0.801 225 E CB -0.129 29.527 29.700 -0.073 0.000 0.743 225 E HN 0.387 nan 8.360 nan 0.000 0.453 226 A N 0.876 123.632 122.820 -0.107 0.000 1.898 226 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 226 A C 2.509 180.033 177.584 -0.099 0.000 1.181 226 A CA 1.041 53.008 52.037 -0.118 0.000 0.620 226 A CB -0.600 18.262 19.000 -0.229 0.000 0.819 226 A HN 0.112 nan 8.150 nan 0.000 0.442 227 V N -1.167 118.695 119.914 -0.086 0.000 2.343 227 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 227 V C 2.282 178.396 176.094 0.034 0.000 1.051 227 V CA 2.145 64.429 62.300 -0.026 0.000 1.036 227 V CB -0.926 30.960 31.823 0.105 0.000 0.654 227 V HN 0.649 nan 8.190 nan 0.000 0.451 228 F N 1.366 121.290 119.950 -0.044 0.000 2.134 228 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 228 F C 2.302 178.082 175.800 -0.033 0.000 1.097 228 F CA 1.553 59.539 58.000 -0.023 0.000 1.264 228 F CB -0.354 38.630 39.000 -0.025 0.000 1.001 228 F HN 0.087 nan 8.300 nan 0.000 0.479 229 A N 0.522 123.296 122.820 -0.077 0.000 1.940 229 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 229 A C 2.262 179.710 177.584 -0.226 0.000 1.176 229 A CA 1.985 53.926 52.037 -0.160 0.000 0.631 229 A CB -0.727 18.249 19.000 -0.039 0.000 0.814 229 A HN 0.541 nan 8.150 nan 0.000 0.446 230 M N -1.080 118.406 119.600 -0.191 0.000 2.098 230 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 230 M C 1.805 177.998 176.300 -0.178 0.000 1.072 230 M CA 1.480 56.664 55.300 -0.194 0.000 1.133 230 M CB -0.500 31.963 32.600 -0.228 0.000 1.344 230 M HN 0.428 nan 8.290 nan 0.000 0.414 231 E N 0.420 120.525 120.200 -0.157 0.000 2.510 231 E HA -0.142 4.208 4.350 -0.000 0.000 0.202 231 E C 1.339 177.809 176.600 -0.217 0.000 1.072 231 E CA 0.363 56.698 56.400 -0.109 0.000 0.883 231 E CB -0.201 29.477 29.700 -0.036 0.000 0.818 231 E HN 0.452 nan 8.360 nan 0.000 0.548 232 N N 0.680 119.168 118.700 -0.353 0.000 2.173 232 N HA -0.091 4.648 4.740 -0.000 0.000 0.184 232 N C 2.053 177.440 175.510 -0.205 0.000 1.025 232 N CA 1.009 53.861 53.050 -0.331 0.000 0.852 232 N CB -0.120 38.134 38.487 -0.389 0.000 0.998 232 N HN 0.350 nan 8.380 nan 0.000 0.427 233 I N -1.977 118.448 120.570 -0.241 0.000 2.584 233 I HA 0.040 4.210 4.170 -0.000 0.000 0.255 233 I C -0.091 175.878 176.117 -0.247 0.000 1.145 233 I CA 1.072 62.199 61.300 -0.288 0.000 1.462 233 I CB -0.223 37.529 38.000 -0.412 0.000 1.102 233 I HN -0.012 nan 8.210 nan 0.000 0.433 234 H N 2.257 121.305 119.070 -0.036 0.000 2.791 234 H HA 0.446 5.002 4.556 -0.000 0.000 0.272 234 H C -0.163 175.165 175.328 0.000 0.000 1.188 234 H CA -0.894 55.152 56.048 -0.002 0.000 1.436 234 H CB 0.650 30.429 29.762 0.029 0.000 1.467 234 H HN 0.003 nan 8.280 nan 0.000 0.500 235 R N 2.143 122.703 120.500 0.099 0.000 2.808 235 R HA -0.022 4.318 4.340 -0.000 0.000 0.215 235 R C 0.110 176.451 176.300 0.068 0.000 1.569 235 R CA -0.205 55.926 56.100 0.051 0.000 1.396 235 R CB -1.470 28.849 30.300 0.032 0.000 1.048 235 R HN 0.626 nan 8.270 nan 0.000 0.501 236 I N 1.144 121.791 120.570 0.128 0.000 3.396 236 I HA -0.366 3.804 4.170 -0.000 0.000 0.126 236 I C -0.596 175.633 176.117 0.187 0.000 0.957 236 I CA 0.902 62.301 61.300 0.164 0.000 2.754 236 I CB 0.400 38.560 38.000 0.266 0.000 1.051 236 I HN 0.184 nan 8.210 nan 0.000 0.345 237 R N 7.125 127.710 120.500 0.142 0.000 2.437 237 R HA 0.491 4.831 4.340 -0.000 0.000 0.310 237 R C -1.366 175.018 176.300 0.139 0.000 0.955 237 R CA -0.667 55.521 56.100 0.146 0.000 0.851 237 R CB 1.034 31.372 30.300 0.064 0.000 1.161 237 R HN 0.573 nan 8.270 nan 0.000 0.446 238 Y N 0.223 120.553 120.300 0.051 0.000 2.446 238 Y HA 0.392 4.942 4.550 -0.000 0.000 0.338 238 Y C 1.255 177.165 175.900 0.017 0.000 1.055 238 Y CA -0.446 57.677 58.100 0.039 0.000 1.101 238 Y CB 2.203 40.690 38.460 0.045 0.000 1.221 238 Y HN 0.586 nan 8.280 nan 0.000 0.460 239 T N -1.337 113.266 114.554 0.080 0.000 2.870 239 T HA 0.760 5.110 4.350 -0.000 0.000 0.277 239 T C -1.101 173.576 174.700 -0.038 0.000 1.000 239 T CA -0.716 61.338 62.100 -0.076 0.000 0.982 239 T CB 1.825 70.598 68.868 -0.157 0.000 1.249 239 T HN 0.767 nan 8.240 nan 0.000 0.589 240 H N -2.862 116.215 119.070 0.012 0.000 3.042 240 H HA 0.818 5.374 4.556 -0.000 0.000 0.346 240 H C -0.290 175.025 175.328 -0.021 0.000 1.294 240 H CA -0.753 55.302 56.048 0.013 0.000 1.141 240 H CB 1.245 31.058 29.762 0.085 0.000 1.872 240 H HN 1.207 nan 8.280 nan 0.000 0.541 241 G N -0.245 108.545 108.800 -0.017 0.000 2.324 241 G HA2 0.426 4.386 3.960 -0.000 0.000 0.293 241 G HA3 0.426 4.386 3.960 -0.000 0.000 0.293 241 G C -1.010 173.231 174.900 -1.099 0.000 1.297 241 G CA -0.578 44.349 45.100 -0.288 0.000 0.853 241 G HN 1.163 nan 8.290 nan 0.000 0.535 242 S N -0.487 114.650 115.700 -0.939 0.000 2.593 242 S HA 0.491 4.960 4.470 -0.000 0.000 0.269 242 S C 1.815 176.092 174.600 -0.537 0.000 1.334 242 S CA 0.790 58.431 58.200 -0.932 0.000 1.015 242 S CB 1.266 64.267 63.200 -0.331 0.000 0.912 242 S HN 2.070 nan 8.310 nan 0.000 0.541 243 G N 1.287 109.829 108.800 -0.431 0.000 2.446 243 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 243 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 243 G C 1.666 176.419 174.900 -0.245 0.000 1.168 243 G CA 1.068 45.986 45.100 -0.304 0.000 0.771 243 G HN 1.086 nan 8.290 nan 0.000 0.551 244 S N 0.122 115.727 115.700 -0.157 0.000 2.423 244 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 244 S C 1.925 176.472 174.600 -0.088 0.000 1.014 244 S CA 1.453 59.602 58.200 -0.084 0.000 0.965 244 S CB -0.025 63.162 63.200 -0.022 0.000 0.785 244 S HN 0.353 nan 8.310 nan 0.000 0.495 245 E N 1.093 121.224 120.200 -0.116 0.000 2.140 245 E HA 0.112 4.462 4.350 -0.000 0.000 0.191 245 E C 2.134 178.660 176.600 -0.124 0.000 0.973 245 E CA 0.814 57.159 56.400 -0.092 0.000 0.829 245 E CB -0.486 29.176 29.700 -0.064 0.000 0.781 245 E HN 0.552 nan 8.360 nan 0.000 0.466 246 S N -0.367 115.219 115.700 -0.190 0.000 2.425 246 S HA 0.103 4.573 4.470 -0.000 0.000 0.225 246 S C 1.733 176.193 174.600 -0.232 0.000 1.024 246 S CA 0.350 58.431 58.200 -0.200 0.000 0.951 246 S CB 0.230 63.289 63.200 -0.235 0.000 0.796 246 S HN 0.036 nan 8.310 nan 0.000 0.498 247 L N -1.157 119.866 121.223 -0.333 0.000 3.076 247 L HA 0.445 4.785 4.340 -0.000 0.000 0.173 247 L C -0.501 176.099 176.870 -0.449 0.000 1.343 247 L CA -0.241 54.249 54.840 -0.584 0.000 0.894 247 L CB 0.234 41.706 42.059 -0.978 0.000 1.372 247 L HN 0.468 nan 8.230 nan 0.000 0.565 248 Y N -3.302 116.962 120.300 -0.060 0.000 2.841 248 Y HA 0.360 4.910 4.550 -0.000 0.000 0.373 248 Y C -1.093 174.790 175.900 -0.028 0.000 1.170 248 Y CA -1.443 56.632 58.100 -0.043 0.000 1.196 248 Y CB 0.142 38.579 38.460 -0.040 0.000 1.433 248 Y HN -0.126 nan 8.280 nan 0.000 0.479 249 L N 2.389 123.738 121.223 0.211 0.000 2.525 249 L HA 0.439 4.779 4.340 -0.000 0.000 0.278 249 L C 0.235 177.245 176.870 0.234 0.000 1.218 249 L CA 0.524 55.456 54.840 0.153 0.000 0.878 249 L CB 0.796 42.905 42.059 0.083 0.000 1.127 249 L HN 0.863 nan 8.230 nan 0.000 0.492 250 A N 5.377 128.318 122.820 0.202 0.000 3.044 250 A HA 0.454 4.773 4.320 -0.000 0.000 0.289 250 A C -2.598 175.112 177.584 0.211 0.000 1.236 250 A CA -0.860 51.309 52.037 0.220 0.000 0.871 250 A CB 0.242 19.429 19.000 0.312 0.000 1.424 250 A HN 0.389 nan 8.150 nan 0.000 0.564 251 P HA 0.472 nan 4.420 nan 0.000 0.276 251 P C 0.926 178.373 177.300 0.244 0.000 1.252 251 P CA 1.407 64.668 63.100 0.268 0.000 0.802 251 P CB 1.078 32.907 31.700 0.216 0.000 1.035 252 G N -0.702 108.300 108.800 0.337 0.000 2.141 252 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.242 252 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.242 252 G C 0.468 175.626 174.900 0.430 0.000 0.982 252 G CA -0.153 45.197 45.100 0.415 0.000 0.662 252 G HN 0.887 nan 8.290 nan 0.000 0.527 253 G N -0.158 108.857 108.800 0.359 0.000 2.448 253 G HA2 0.624 4.584 3.960 -0.000 0.000 0.285 253 G HA3 0.624 4.584 3.960 -0.000 0.000 0.285 253 G C 1.198 176.158 174.900 0.101 0.000 1.176 253 G CA 0.840 46.096 45.100 0.261 0.000 0.852 253 G HN 1.182 nan 8.290 nan 0.000 0.530 254 S N 0.822 116.340 115.700 -0.302 0.000 2.368 254 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 254 S C 1.640 176.062 174.600 -0.297 0.000 1.030 254 S CA 1.714 59.455 58.200 -0.765 0.000 0.999 254 S CB -0.312 62.225 63.200 -1.105 0.000 0.844 254 S HN 0.588 nan 8.310 nan 0.000 0.459 255 D N 1.744 122.096 120.400 -0.080 0.000 2.117 255 D HA -0.105 4.534 4.640 -0.000 0.000 0.197 255 D C 1.480 177.780 176.300 0.001 0.000 0.987 255 D CA 1.512 55.490 54.000 -0.038 0.000 0.829 255 D CB -0.284 40.600 40.800 0.141 0.000 0.961 255 D HN 0.316 nan 8.370 nan 0.000 0.460 256 D N -0.946 119.532 120.400 0.130 0.000 2.117 256 D HA -0.115 4.524 4.640 -0.000 0.000 0.198 256 D C 1.637 178.155 176.300 0.364 0.000 0.982 256 D CA 0.511 54.684 54.000 0.289 0.000 0.828 256 D CB -0.566 40.479 40.800 0.408 0.000 0.967 256 D HN 0.410 nan 8.370 nan 0.000 0.464 257 W N 1.313 122.694 121.300 0.136 0.000 2.355 257 W HA -0.163 4.497 4.660 -0.000 0.000 0.309 257 W C 1.964 178.488 176.519 0.009 0.000 1.206 257 W CA 0.843 58.250 57.345 0.103 0.000 1.284 257 W CB -0.475 29.044 29.460 0.098 0.000 1.145 257 W HN -0.082 nan 8.180 nan 0.000 0.502 258 I N -0.079 120.222 120.570 -0.448 0.000 2.439 258 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 258 I C 2.309 178.166 176.117 -0.433 0.000 1.139 258 I CA 1.430 62.258 61.300 -0.787 0.000 1.438 258 I CB -1.127 36.425 38.000 -0.746 0.000 1.085 258 I HN 0.209 nan 8.210 nan 0.000 0.427 259 Y N 1.234 121.347 120.300 -0.312 0.000 2.145 259 Y HA -0.258 4.292 4.550 -0.000 0.000 0.286 259 Y C 2.112 177.914 175.900 -0.164 0.000 1.145 259 Y CA 2.056 60.029 58.100 -0.212 0.000 1.148 259 Y CB -0.439 37.917 38.460 -0.174 0.000 0.981 259 Y HN 0.201 nan 8.280 nan 0.000 0.507 260 D N 0.163 120.503 120.400 -0.100 0.000 2.219 260 D HA -0.159 4.481 4.640 -0.000 0.000 0.205 260 D C 2.191 178.326 176.300 -0.275 0.000 0.970 260 D CA 0.844 54.767 54.000 -0.130 0.000 0.851 260 D CB -0.266 40.610 40.800 0.127 0.000 0.943 260 D HN 0.404 nan 8.370 nan 0.000 0.488 261 L N -0.676 120.294 121.223 -0.422 0.000 2.376 261 L HA 0.008 4.348 4.340 -0.000 0.000 0.219 261 L C 1.285 177.950 176.870 -0.342 0.000 1.133 261 L CA 1.230 55.810 54.840 -0.434 0.000 0.816 261 L CB 0.082 41.722 42.059 -0.699 0.000 0.933 261 L HN 0.247 nan 8.230 nan 0.000 0.449 262 G N -0.410 108.168 108.800 -0.370 0.000 2.273 262 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.162 262 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.162 262 G C 0.217 174.954 174.900 -0.272 0.000 1.006 262 G CA -0.492 44.416 45.100 -0.320 0.000 0.704 262 G HN 0.168 nan 8.290 nan 0.000 0.487 263 I N 2.005 122.426 120.570 -0.248 0.000 2.329 263 I HA 0.155 4.324 4.170 -0.000 0.000 0.295 263 I C 1.612 177.671 176.117 -0.097 0.000 1.109 263 I CA 0.019 61.257 61.300 -0.105 0.000 1.297 263 I CB 1.250 39.236 38.000 -0.022 0.000 1.433 263 I HN 0.176 nan 8.210 nan 0.000 0.509 264 K N 5.530 125.834 120.400 -0.161 0.000 2.057 264 K HA -0.128 4.191 4.320 -0.000 0.000 0.206 264 K C 0.104 176.555 176.600 -0.247 0.000 1.050 264 K CA 1.379 57.501 56.287 -0.275 0.000 0.935 264 K CB 0.114 32.289 32.500 -0.543 0.000 0.715 264 K HN 0.434 nan 8.250 nan 0.000 0.439 265 Y N 1.179 121.543 120.300 0.107 0.000 2.714 265 Y HA 0.237 4.787 4.550 -0.000 0.000 0.333 265 Y C -0.685 175.256 175.900 0.069 0.000 1.220 265 Y CA -0.448 57.710 58.100 0.097 0.000 1.513 265 Y CB 0.748 39.396 38.460 0.313 0.000 1.435 265 Y HN -0.147 nan 8.280 nan 0.000 0.489 266 S N 3.531 119.116 115.700 -0.191 0.000 2.596 266 S HA 0.672 5.142 4.470 -0.000 0.000 0.318 266 S C -0.980 173.448 174.600 -0.286 0.000 1.097 266 S CA -0.609 57.610 58.200 0.031 0.000 1.080 266 S CB 0.438 63.695 63.200 0.095 0.000 0.991 266 S HN 0.307 nan 8.310 nan 0.000 0.471 267 F N 0.670 120.820 119.950 0.333 0.000 2.588 267 F HA 0.537 5.064 4.527 -0.000 0.000 0.314 267 F C 0.535 176.486 175.800 0.252 0.000 1.069 267 F CA -0.753 57.387 58.000 0.234 0.000 0.931 267 F CB 2.014 41.122 39.000 0.180 0.000 1.260 267 F HN 0.211 nan 8.300 nan 0.000 0.465 268 T N 2.246 117.018 114.554 0.364 0.000 2.797 268 T HA 0.427 4.777 4.350 -0.000 0.000 0.279 268 T C -1.479 173.387 174.700 0.277 0.000 0.991 268 T CA -0.315 61.962 62.100 0.296 0.000 0.979 268 T CB 0.643 69.584 68.868 0.120 0.000 0.943 268 T HN 0.287 nan 8.240 nan 0.000 0.444 269 F N 3.163 123.224 119.950 0.185 0.000 2.426 269 F HA 0.402 4.929 4.527 -0.000 0.000 0.348 269 F C 0.169 176.066 175.800 0.162 0.000 1.124 269 F CA -1.248 56.831 58.000 0.132 0.000 1.008 269 F CB 1.136 40.156 39.000 0.034 0.000 1.139 269 F HN 0.365 nan 8.300 nan 0.000 0.452 270 E N 6.944 127.413 120.200 0.449 0.000 2.109 270 E HA 0.291 4.641 4.350 -0.000 0.000 0.278 270 E C -0.187 176.683 176.600 0.450 0.000 0.954 270 E CA -0.279 56.334 56.400 0.355 0.000 0.779 270 E CB 1.753 31.542 29.700 0.148 0.000 1.093 270 E HN 0.641 nan 8.360 nan 0.000 0.401 271 L N 1.862 123.309 121.223 0.373 0.000 2.600 271 L HA 0.351 4.691 4.340 -0.000 0.000 0.221 271 L C 1.356 178.351 176.870 0.207 0.000 1.197 271 L CA -0.677 54.355 54.840 0.319 0.000 0.838 271 L CB 0.258 42.431 42.059 0.190 0.000 1.474 271 L HN 0.253 nan 8.230 nan 0.000 0.514 272 R N 0.191 120.792 120.500 0.167 0.000 2.707 272 R HA 0.070 4.410 4.340 -0.000 0.000 0.270 272 R C -0.768 175.573 176.300 0.069 0.000 1.083 272 R CA -0.410 55.728 56.100 0.064 0.000 1.182 272 R CB 0.400 30.739 30.300 0.064 0.000 1.084 272 R HN 0.636 nan 8.270 nan 0.000 0.528 273 D N 0.123 120.494 120.400 -0.047 0.000 2.443 273 D HA 0.110 4.749 4.640 -0.000 0.000 0.249 273 D C -0.001 176.273 176.300 -0.043 0.000 1.218 273 D CA -0.367 53.572 54.000 -0.102 0.000 1.108 273 D CB 0.234 40.920 40.800 -0.190 0.000 1.197 273 D HN 0.236 nan 8.370 nan 0.000 0.600 274 K N -1.511 118.833 120.400 -0.093 0.000 2.399 274 K HA 0.449 4.769 4.320 -0.000 0.000 0.204 274 K C 0.386 176.974 176.600 -0.019 0.000 1.023 274 K CA 0.229 56.514 56.287 -0.003 0.000 1.127 274 K CB 1.025 33.492 32.500 -0.055 0.000 0.856 274 K HN 0.622 nan 8.250 nan 0.000 0.514 275 G N 1.571 110.181 108.800 -0.318 0.000 2.205 275 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.180 275 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.180 275 G C 0.795 175.435 174.900 -0.434 0.000 1.004 275 G CA 0.187 44.996 45.100 -0.485 0.000 0.670 275 G HN 0.232 nan 8.290 nan 0.000 0.496 276 K N -0.428 119.731 120.400 -0.403 0.000 2.009 276 K HA -0.017 4.303 4.320 -0.000 0.000 0.210 276 K C 1.852 178.052 176.600 -0.667 0.000 1.049 276 K CA 1.964 57.946 56.287 -0.509 0.000 0.929 276 K CB -0.152 32.016 32.500 -0.553 0.000 0.714 276 K HN 0.506 nan 8.250 nan 0.000 0.440 277 Y N -0.691 119.383 120.300 -0.377 0.000 2.507 277 Y HA 0.187 4.737 4.550 -0.000 0.000 0.263 277 Y C 1.522 177.129 175.900 -0.488 0.000 1.093 277 Y CA 0.077 57.963 58.100 -0.357 0.000 1.285 277 Y CB 0.689 38.955 38.460 -0.323 0.000 1.115 277 Y HN 0.426 nan 8.280 nan 0.000 0.533 278 G N 1.256 109.645 108.800 -0.685 0.000 2.591 278 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.298 278 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.298 278 G C 0.650 175.107 174.900 -0.738 0.000 1.195 278 G CA 0.793 45.041 45.100 -1.420 0.000 0.989 278 G HN 0.220 nan 8.290 nan 0.000 0.551 279 F N 1.020 120.864 119.950 -0.175 0.000 2.365 279 F HA 0.244 4.771 4.527 -0.000 0.000 0.300 279 F C 2.216 177.907 175.800 -0.182 0.000 1.090 279 F CA 1.058 59.028 58.000 -0.051 0.000 1.408 279 F CB -0.271 38.711 39.000 -0.030 0.000 1.060 279 F HN 0.161 nan 8.300 nan 0.000 0.534 280 L N 1.360 122.546 121.223 -0.062 0.000 2.955 280 L HA 0.154 4.494 4.340 -0.000 0.000 0.238 280 L C -0.094 176.717 176.870 -0.098 0.000 1.359 280 L CA -0.560 54.196 54.840 -0.140 0.000 1.214 280 L CB -0.580 41.415 42.059 -0.108 0.000 1.600 280 L HN 0.006 nan 8.230 nan 0.000 0.442 281 L N 2.541 123.730 121.223 -0.055 0.000 2.477 281 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 281 L C -1.983 174.904 176.870 0.029 0.000 1.157 281 L CA -1.080 53.723 54.840 -0.062 0.000 0.889 281 L CB 0.124 42.227 42.059 0.073 0.000 1.158 281 L HN -0.015 nan 8.230 nan 0.000 0.473 282 P HA 0.055 nan 4.420 nan 0.000 0.269 282 P C 0.151 177.541 177.300 0.150 0.000 1.215 282 P CA -0.094 63.003 63.100 -0.006 0.000 0.780 282 P CB 0.486 32.097 31.700 -0.147 0.000 0.898 283 E N 0.639 120.881 120.200 0.069 0.000 2.204 283 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 283 E C 1.760 178.288 176.600 -0.121 0.000 0.990 283 E CA 1.550 57.857 56.400 -0.156 0.000 0.821 283 E CB -0.266 29.317 29.700 -0.196 0.000 0.750 283 E HN 0.533 nan 8.360 nan 0.000 0.477 284 S N 0.138 115.782 115.700 -0.093 0.000 2.440 284 S HA -0.195 4.275 4.470 -0.000 0.000 0.238 284 S C 1.528 175.948 174.600 -0.301 0.000 1.010 284 S CA 0.902 58.980 58.200 -0.204 0.000 0.972 284 S CB -0.410 62.622 63.200 -0.281 0.000 0.774 284 S HN 0.332 nan 8.310 nan 0.000 0.501 285 Y N 0.773 121.007 120.300 -0.110 0.000 2.466 285 Y HA 0.438 4.988 4.550 -0.000 0.000 0.272 285 Y C 1.812 177.652 175.900 -0.101 0.000 1.169 285 Y CA -0.483 57.562 58.100 -0.091 0.000 1.285 285 Y CB -0.344 38.076 38.460 -0.067 0.000 1.078 285 Y HN 0.249 nan 8.280 nan 0.000 0.523 286 I N -0.151 120.399 120.570 -0.034 0.000 2.202 286 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 286 I C 2.710 178.647 176.117 -0.300 0.000 1.091 286 I CA 1.336 62.567 61.300 -0.115 0.000 1.368 286 I CB -0.234 37.669 38.000 -0.162 0.000 1.058 286 I HN 0.135 nan 8.210 nan 0.000 0.410 287 R N 1.369 121.716 120.500 -0.255 0.000 2.082 287 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 287 R C -0.495 175.611 176.300 -0.324 0.000 1.136 287 R CA 2.038 57.909 56.100 -0.382 0.000 0.935 287 R CB -1.295 29.011 30.300 0.010 0.000 0.842 287 R HN 0.218 nan 8.270 nan 0.000 0.430 288 P HA -0.073 nan 4.420 nan 0.000 0.217 288 P C 0.867 178.178 177.300 0.019 0.000 1.150 288 P CA 1.526 64.587 63.100 -0.064 0.000 0.832 288 P CB -0.095 31.477 31.700 -0.213 0.000 0.787 289 T N -0.530 114.006 114.554 -0.030 0.000 2.737 289 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 289 T C 2.024 176.672 174.700 -0.086 0.000 1.038 289 T CA 1.440 63.557 62.100 0.030 0.000 1.144 289 T CB -1.062 67.849 68.868 0.073 0.000 0.866 289 T HN 0.137 nan 8.240 nan 0.000 0.434 290 C N 1.383 120.489 119.300 -0.324 0.000 2.450 290 C HA 0.047 4.507 4.460 -0.000 0.000 0.279 290 C C 3.192 177.940 174.990 -0.404 0.000 1.335 290 C CA 0.381 59.137 59.018 -0.436 0.000 1.749 290 C CB -1.097 25.959 27.740 -1.140 0.000 1.963 290 C HN 0.526 nan 8.230 nan 0.000 0.501 291 S N 1.383 116.843 115.700 -0.401 0.000 2.368 291 S HA -0.190 4.280 4.470 -0.000 0.000 0.225 291 S C 1.866 176.459 174.600 -0.013 0.000 1.030 291 S CA 1.784 59.958 58.200 -0.043 0.000 0.999 291 S CB -0.475 62.764 63.200 0.066 0.000 0.844 291 S HN 0.868 nan 8.310 nan 0.000 0.459 292 E N 1.974 122.171 120.200 -0.006 0.000 2.072 292 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 292 E C 2.159 178.711 176.600 -0.081 0.000 0.982 292 E CA 1.027 57.391 56.400 -0.059 0.000 0.803 292 E CB -0.420 29.313 29.700 0.055 0.000 0.755 292 E HN 0.446 nan 8.360 nan 0.000 0.453 293 A N 1.563 124.307 122.820 -0.127 0.000 1.933 293 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 293 A C 2.227 179.754 177.584 -0.095 0.000 1.175 293 A CA 1.241 53.060 52.037 -0.363 0.000 0.628 293 A CB -0.591 17.882 19.000 -0.879 0.000 0.814 293 A HN 0.313 nan 8.150 nan 0.000 0.444 294 L N -0.162 121.190 121.223 0.215 0.000 2.046 294 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 294 L C 2.384 179.355 176.870 0.169 0.000 1.077 294 L CA 1.758 56.807 54.840 0.348 0.000 0.747 294 L CB -0.496 41.761 42.059 0.330 0.000 0.896 294 L HN 0.151 nan 8.230 nan 0.000 0.432 295 V N -0.039 119.917 119.914 0.069 0.000 2.343 295 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 295 V C 2.775 178.891 176.094 0.036 0.000 1.051 295 V CA 1.594 63.907 62.300 0.021 0.000 1.036 295 V CB -1.295 30.497 31.823 -0.051 0.000 0.654 295 V HN 0.605 nan 8.190 nan 0.000 0.451 296 A N -0.220 122.624 122.820 0.041 0.000 1.877 296 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 296 A C 2.403 180.056 177.584 0.114 0.000 1.186 296 A CA 2.128 54.206 52.037 0.069 0.000 0.620 296 A CB -0.769 18.346 19.000 0.192 0.000 0.822 296 A HN 0.323 nan 8.150 nan 0.000 0.443 297 V N -0.042 119.978 119.914 0.176 0.000 2.332 297 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 297 V C 3.063 179.294 176.094 0.229 0.000 1.055 297 V CA 2.054 64.489 62.300 0.225 0.000 1.038 297 V CB -1.265 30.753 31.823 0.326 0.000 0.651 297 V HN 0.634 nan 8.190 nan 0.000 0.450 298 A N -0.109 122.832 122.820 0.201 0.000 1.940 298 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 298 A C 2.222 179.885 177.584 0.132 0.000 1.176 298 A CA 2.331 54.474 52.037 0.177 0.000 0.631 298 A CB -0.472 18.596 19.000 0.114 0.000 0.814 298 A HN 0.479 nan 8.150 nan 0.000 0.446 299 K N 0.313 120.764 120.400 0.085 0.000 2.057 299 K HA 0.028 4.348 4.320 -0.000 0.000 0.206 299 K C 1.595 178.221 176.600 0.044 0.000 1.050 299 K CA 1.473 57.792 56.287 0.053 0.000 0.935 299 K CB -0.568 31.944 32.500 0.019 0.000 0.715 299 K HN 0.503 nan 8.250 nan 0.000 0.439 300 I N 0.566 121.146 120.570 0.016 0.000 2.163 300 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 300 I C 2.291 178.449 176.117 0.068 0.000 1.085 300 I CA 1.372 62.664 61.300 -0.014 0.000 1.347 300 I CB -0.525 37.431 38.000 -0.072 0.000 1.044 300 I HN 0.232 nan 8.210 nan 0.000 0.408 301 A N -0.189 122.721 122.820 0.150 0.000 1.908 301 A HA -0.267 4.052 4.320 -0.000 0.000 0.218 301 A C 2.500 180.150 177.584 0.111 0.000 1.181 301 A CA 2.355 54.499 52.037 0.179 0.000 0.627 301 A CB -0.850 18.361 19.000 0.351 0.000 0.818 301 A HN 0.419 nan 8.150 nan 0.000 0.445 302 S N -1.488 114.277 115.700 0.108 0.000 2.368 302 S HA -0.245 4.224 4.470 -0.000 0.000 0.225 302 S C 1.970 176.584 174.600 0.024 0.000 1.030 302 S CA 1.833 60.077 58.200 0.074 0.000 0.999 302 S CB -0.501 62.746 63.200 0.078 0.000 0.844 302 S HN 0.817 nan 8.310 nan 0.000 0.459 303 H N 0.286 119.312 119.070 -0.073 0.000 2.353 303 H HA 0.004 4.560 4.556 -0.000 0.000 0.300 303 H C 1.936 177.117 175.328 -0.245 0.000 1.090 303 H CA 2.003 57.969 56.048 -0.137 0.000 1.327 303 H CB -0.375 29.293 29.762 -0.156 0.000 1.383 303 H HN 0.237 nan 8.280 nan 0.000 0.508 304 V N -0.255 119.532 119.914 -0.212 0.000 2.287 304 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 304 V C 2.536 178.540 176.094 -0.150 0.000 1.053 304 V CA 1.698 63.792 62.300 -0.343 0.000 1.027 304 V CB -0.649 31.065 31.823 -0.182 0.000 0.646 304 V HN 0.350 nan 8.190 nan 0.000 0.447 305 V N -0.543 119.324 119.914 -0.079 0.000 2.332 305 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 305 V C 2.355 178.393 176.094 -0.094 0.000 1.055 305 V CA 2.161 64.430 62.300 -0.051 0.000 1.038 305 V CB -0.640 31.178 31.823 -0.009 0.000 0.651 305 V HN 0.502 nan 8.190 nan 0.000 0.450 306 K N -0.153 120.164 120.400 -0.139 0.000 2.366 306 K HA 0.037 4.357 4.320 -0.000 0.000 0.198 306 K C 1.304 177.806 176.600 -0.163 0.000 1.044 306 K CA 0.714 56.908 56.287 -0.155 0.000 0.973 306 K CB 0.045 32.439 32.500 -0.175 0.000 0.767 306 K HN 0.486 nan 8.250 nan 0.000 0.475 307 N N -0.393 118.200 118.700 -0.179 0.000 2.170 307 N HA 0.063 4.803 4.740 -0.000 0.000 0.222 307 N C -0.528 175.012 175.510 0.049 0.000 1.218 307 N CA 0.072 53.065 53.050 -0.096 0.000 0.889 307 N CB 1.487 39.866 38.487 -0.180 0.000 1.083 307 N HN -0.136 nan 8.380 nan 0.000 0.520 2356 N N 0.000 118.750 118.700 0.083 0.000 1.763 2356 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 2356 N CA 0.000 53.092 53.050 0.069 0.000 0.885 2356 N CB 0.000 38.518 38.487 0.051 0.000 1.341 2356 N HN 0.000 nan 8.380 nan 0.000 0.667