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 2akz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIEKIWAREI LDSRGNPTVE VDLYTAKGLF RAAVPSGAST GIYEALELRD DATA SEQUENCE GDKQRYLGKG VLKAVDHINS TIAPALISSG LSVVEQEKLD NLMLELDGTE DATA SEQUENCE NKSKFGANAI LGVSLAVCKA GAAERELPLY RHIAQLAGNS DLILPVPAFN DATA SEQUENCE VINGGSHAGN KLAMQEFMIL PVGAESFRDA MRLGAEVYHT LKGVIKDKYG DATA SEQUENCE KDATNVGDEG GFAPNILENS EALELVKEAI DKAGYTEKIV IGMDVAASEF DATA SEQUENCE YRDGKYDLDF KSPTDPSRYI TGDQLGALYQ DFVRDYPVVS IEDPFDQDDW DATA SEQUENCE AAWSKFTANV GIQIVGDDLT VTNPKRIERA VEEKACNCLL LKVNQIGSVT DATA SEQUENCE EAIQACKLAQ ENGWGVMVSH RSGETEDTFI ADLVVGLCTG QIKTGAPCRS DATA SEQUENCE ERLAKYNQLM RIEEELGDEA RFAGHNFRNP SVLHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.626 174.600 0.043 0.000 1.055 1 S CA 0.000 58.214 58.200 0.023 0.000 1.107 1 S CB 0.000 63.214 63.200 0.024 0.000 0.593 2 I N 1.754 122.353 120.570 0.047 0.000 2.371 2 I HA 0.305 4.474 4.170 -0.000 0.000 0.290 2 I C 1.203 177.370 176.117 0.083 0.000 1.028 2 I CA -0.214 61.132 61.300 0.076 0.000 1.345 2 I CB 0.897 38.937 38.000 0.067 0.000 1.407 2 I HN 0.804 nan 8.210 nan 0.000 0.501 3 E N 4.405 124.675 120.200 0.117 0.000 2.251 3 E HA 0.122 4.472 4.350 -0.000 0.000 0.194 3 E C 0.249 176.896 176.600 0.080 0.000 0.964 3 E CA 0.376 56.829 56.400 0.088 0.000 0.868 3 E CB 0.605 30.358 29.700 0.088 0.000 0.828 3 E HN 0.430 nan 8.360 nan 0.000 0.481 4 K N 0.529 121.019 120.400 0.151 0.000 2.578 4 K HA 0.399 4.719 4.320 -0.000 0.000 0.269 4 K C -2.026 174.750 176.600 0.293 0.000 0.941 4 K CA -0.393 55.986 56.287 0.153 0.000 0.847 4 K CB 1.507 34.001 32.500 -0.010 0.000 1.397 4 K HN -0.108 nan 8.250 nan 0.000 0.422 5 I N 2.889 123.612 120.570 0.255 0.000 2.533 5 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 5 I C -1.309 175.023 176.117 0.358 0.000 1.056 5 I CA -0.586 60.874 61.300 0.267 0.000 1.057 5 I CB 1.817 39.897 38.000 0.134 0.000 1.240 5 I HN 0.573 nan 8.210 nan 0.000 0.423 6 W N 6.916 128.289 121.300 0.122 0.000 2.968 6 W HA 0.750 5.410 4.660 -0.000 0.000 0.337 6 W C -1.541 175.008 176.519 0.050 0.000 1.060 6 W CA -0.617 56.778 57.345 0.083 0.000 1.240 6 W CB 1.960 31.490 29.460 0.118 0.000 1.370 6 W HN 0.550 nan 8.180 nan 0.000 0.459 7 A N 6.010 128.424 122.820 -0.677 0.000 2.320 7 A HA 0.915 5.235 4.320 -0.000 0.000 0.334 7 A C -0.702 176.484 177.584 -0.663 0.000 1.147 7 A CA -0.710 51.028 52.037 -0.500 0.000 0.820 7 A CB 1.482 20.264 19.000 -0.364 0.000 1.218 7 A HN 0.746 nan 8.150 nan 0.000 0.482 8 R N 0.531 120.855 120.500 -0.292 0.000 2.817 8 R HA 0.634 4.974 4.340 -0.000 0.000 0.268 8 R C -1.064 175.167 176.300 -0.116 0.000 1.027 8 R CA -0.787 55.213 56.100 -0.166 0.000 0.928 8 R CB 1.189 31.494 30.300 0.010 0.000 1.228 8 R HN 0.597 nan 8.270 nan 0.000 0.469 9 E N 1.627 121.779 120.200 -0.080 0.000 2.200 9 E HA 0.309 4.659 4.350 -0.000 0.000 0.283 9 E C -0.366 176.198 176.600 -0.060 0.000 1.015 9 E CA -0.646 55.702 56.400 -0.088 0.000 0.819 9 E CB 0.933 30.579 29.700 -0.089 0.000 1.081 9 E HN 0.457 nan 8.360 nan 0.000 0.397 10 I N 0.523 121.049 120.570 -0.074 0.000 3.264 10 I HA 0.508 4.678 4.170 -0.000 0.000 0.309 10 I C -0.999 175.065 176.117 -0.088 0.000 1.099 10 I CA -1.233 60.037 61.300 -0.050 0.000 0.989 10 I CB 1.321 39.305 38.000 -0.027 0.000 1.250 10 I HN 0.303 nan 8.210 nan 0.000 0.478 11 L N 2.051 123.242 121.223 -0.052 0.000 2.317 11 L HA 0.412 4.752 4.340 -0.000 0.000 0.281 11 L C -0.540 176.306 176.870 -0.040 0.000 1.024 11 L CA -0.790 54.013 54.840 -0.062 0.000 0.810 11 L CB 1.487 43.539 42.059 -0.011 0.000 1.240 11 L HN 0.744 nan 8.230 nan 0.000 0.427 12 D N 0.289 120.658 120.400 -0.051 0.000 2.447 12 D HA 0.023 4.663 4.640 -0.000 0.000 0.265 12 D C 1.030 177.317 176.300 -0.022 0.000 1.250 12 D CA -0.319 53.659 54.000 -0.038 0.000 1.046 12 D CB 0.671 41.441 40.800 -0.049 0.000 1.095 12 D HN 0.469 nan 8.370 nan 0.000 0.555 13 S N -1.343 114.342 115.700 -0.024 0.000 2.555 13 S HA -0.067 4.403 4.470 -0.000 0.000 0.230 13 S C 1.419 176.011 174.600 -0.013 0.000 0.978 13 S CA 0.244 58.435 58.200 -0.015 0.000 0.934 13 S CB -0.334 62.853 63.200 -0.022 0.000 0.766 13 S HN 0.493 nan 8.310 nan 0.000 0.533 14 R N 0.217 120.706 120.500 -0.018 0.000 2.397 14 R HA 0.272 4.612 4.340 -0.000 0.000 0.241 14 R C 1.175 177.484 176.300 0.014 0.000 0.914 14 R CA 0.430 56.526 56.100 -0.006 0.000 1.071 14 R CB 0.265 30.556 30.300 -0.015 0.000 1.116 14 R HN 0.563 nan 8.270 nan 0.000 0.524 15 G N 1.415 110.223 108.800 0.015 0.000 2.132 15 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.234 15 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.234 15 G C -0.425 174.501 174.900 0.043 0.000 0.989 15 G CA -0.315 44.810 45.100 0.042 0.000 0.676 15 G HN 0.235 nan 8.290 nan 0.000 0.522 16 N N 0.831 119.522 118.700 -0.015 0.000 2.417 16 N HA 0.530 5.270 4.740 -0.000 0.000 0.300 16 N C -2.755 172.645 175.510 -0.183 0.000 1.102 16 N CA -1.502 51.506 53.050 -0.071 0.000 0.886 16 N CB 1.751 40.212 38.487 -0.044 0.000 1.203 16 N HN -0.011 nan 8.380 nan 0.000 0.496 17 P HA 0.097 nan 4.420 nan 0.000 0.269 17 P C -0.181 177.001 177.300 -0.197 0.000 1.209 17 P CA 0.292 63.164 63.100 -0.379 0.000 0.776 17 P CB 0.701 32.080 31.700 -0.535 0.000 0.876 18 T N 0.782 115.241 114.554 -0.158 0.000 2.762 18 T HA 0.376 4.726 4.350 -0.000 0.000 0.301 18 T C -1.208 173.433 174.700 -0.100 0.000 1.299 18 T CA -0.594 61.442 62.100 -0.107 0.000 1.005 18 T CB 0.728 69.547 68.868 -0.081 0.000 1.377 18 T HN -0.053 nan 8.240 nan 0.000 0.504 19 V N 2.677 122.540 119.914 -0.084 0.000 2.498 19 V HA 0.499 4.619 4.120 -0.000 0.000 0.279 19 V C 0.272 176.320 176.094 -0.076 0.000 1.048 19 V CA -0.203 62.045 62.300 -0.088 0.000 0.967 19 V CB 1.149 32.923 31.823 -0.082 0.000 0.988 19 V HN 0.833 nan 8.190 nan 0.000 0.473 20 E N 3.701 123.855 120.200 -0.077 0.000 2.222 20 E HA 0.669 5.019 4.350 -0.000 0.000 0.267 20 E C -1.826 174.736 176.600 -0.064 0.000 0.884 20 E CA -0.574 55.793 56.400 -0.055 0.000 0.764 20 E CB 2.234 31.916 29.700 -0.030 0.000 1.169 20 E HN 0.442 nan 8.360 nan 0.000 0.413 21 V N 3.603 123.490 119.914 -0.045 0.000 2.540 21 V HA 0.303 4.423 4.120 -0.000 0.000 0.302 21 V C -0.954 175.144 176.094 0.008 0.000 1.035 21 V CA -0.943 61.337 62.300 -0.033 0.000 0.873 21 V CB 1.877 33.675 31.823 -0.042 0.000 0.992 21 V HN 0.714 nan 8.190 nan 0.000 0.428 22 D N 4.018 124.449 120.400 0.052 0.000 2.233 22 D HA 0.574 5.214 4.640 -0.000 0.000 0.240 22 D C -0.581 175.753 176.300 0.056 0.000 1.074 22 D CA 0.023 54.035 54.000 0.020 0.000 0.838 22 D CB 2.123 42.972 40.800 0.082 0.000 1.124 22 D HN 0.438 nan 8.370 nan 0.000 0.475 23 L N 3.041 124.255 121.223 -0.014 0.000 2.362 23 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 23 L C -1.575 175.325 176.870 0.050 0.000 0.998 23 L CA -0.770 54.135 54.840 0.107 0.000 0.820 23 L CB 0.995 43.133 42.059 0.130 0.000 1.270 23 L HN 0.254 nan 8.230 nan 0.000 0.415 24 Y N 2.722 123.118 120.300 0.160 0.000 2.352 24 Y HA 0.633 5.183 4.550 -0.000 0.000 0.339 24 Y C 0.643 176.640 175.900 0.161 0.000 0.992 24 Y CA -0.436 57.752 58.100 0.147 0.000 1.100 24 Y CB 2.122 40.628 38.460 0.076 0.000 1.192 24 Y HN 0.646 nan 8.280 nan 0.000 0.458 25 T N -1.963 112.800 114.554 0.348 0.000 2.773 25 T HA 0.658 5.008 4.350 -0.000 0.000 0.278 25 T C 0.999 175.827 174.700 0.213 0.000 1.011 25 T CA -0.403 61.842 62.100 0.242 0.000 1.014 25 T CB 1.300 70.284 68.868 0.192 0.000 1.293 25 T HN 0.566 nan 8.240 nan 0.000 0.554 26 A N 0.074 122.979 122.820 0.141 0.000 2.125 26 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 26 A C 2.046 179.703 177.584 0.122 0.000 1.156 26 A CA 0.917 53.019 52.037 0.109 0.000 0.671 26 A CB -0.734 18.308 19.000 0.069 0.000 0.794 26 A HN 0.661 nan 8.150 nan 0.000 0.459 27 K N -0.949 119.559 120.400 0.180 0.000 2.418 27 K HA 0.231 4.551 4.320 -0.000 0.000 0.195 27 K C 1.006 177.707 176.600 0.170 0.000 1.035 27 K CA 0.844 57.255 56.287 0.205 0.000 1.003 27 K CB 0.065 32.745 32.500 0.300 0.000 0.793 27 K HN 0.625 nan 8.250 nan 0.000 0.494 28 G N 0.646 109.525 108.800 0.132 0.000 2.250 28 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.252 28 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.252 28 G C -1.783 172.893 174.900 -0.374 0.000 1.325 28 G CA -0.848 44.169 45.100 -0.138 0.000 1.091 28 G HN 0.080 nan 8.290 nan 0.000 0.476 29 L N 0.413 121.206 121.223 -0.717 0.000 2.282 29 L HA 0.789 5.128 4.340 -0.000 0.000 0.288 29 L C -1.027 175.156 176.870 -1.144 0.000 1.033 29 L CA -0.873 53.441 54.840 -0.876 0.000 0.807 29 L CB 0.679 42.329 42.059 -0.682 0.000 1.209 29 L HN 0.412 nan 8.230 nan 0.000 0.423 30 F N 4.311 124.121 119.950 -0.233 0.000 2.493 30 F HA 0.581 5.107 4.527 -0.000 0.000 0.329 30 F C 0.042 175.776 175.800 -0.109 0.000 1.126 30 F CA -0.604 57.325 58.000 -0.118 0.000 0.937 30 F CB 1.602 40.561 39.000 -0.069 0.000 1.146 30 F HN 0.358 nan 8.300 nan 0.000 0.442 31 R N 2.153 122.687 120.500 0.055 0.000 2.621 31 R HA 0.924 5.264 4.340 -0.000 0.000 0.292 31 R C -1.652 174.677 176.300 0.047 0.000 0.969 31 R CA -0.636 55.474 56.100 0.017 0.000 0.887 31 R CB 1.771 32.058 30.300 -0.023 0.000 1.180 31 R HN 0.844 nan 8.270 nan 0.000 0.450 32 A N 2.209 125.040 122.820 0.018 0.000 2.556 32 A HA 0.871 5.191 4.320 -0.000 0.000 0.294 32 A C -1.704 175.863 177.584 -0.028 0.000 1.091 32 A CA -0.463 51.574 52.037 -0.000 0.000 0.704 32 A CB 1.978 20.953 19.000 -0.042 0.000 1.300 32 A HN 0.831 nan 8.150 nan 0.000 0.406 33 A N 0.117 122.918 122.820 -0.032 0.000 2.515 33 A HA 0.775 5.095 4.320 -0.000 0.000 0.296 33 A C -1.194 176.358 177.584 -0.054 0.000 1.094 33 A CA -0.517 51.495 52.037 -0.041 0.000 0.718 33 A CB 1.433 20.419 19.000 -0.025 0.000 1.307 33 A HN 1.424 nan 8.150 nan 0.000 0.408 34 V N 3.038 122.918 119.914 -0.058 0.000 2.435 34 V HA 0.521 4.641 4.120 -0.000 0.000 0.290 34 V C -2.007 174.059 176.094 -0.045 0.000 1.030 34 V CA -1.305 60.959 62.300 -0.060 0.000 0.881 34 V CB 1.488 33.273 31.823 -0.063 0.000 0.983 34 V HN 0.876 nan 8.190 nan 0.000 0.445 35 P HA 0.374 nan 4.420 nan 0.000 0.282 35 P C -0.800 176.478 177.300 -0.038 0.000 1.287 35 P CA -0.532 62.548 63.100 -0.034 0.000 0.792 35 P CB 1.565 33.254 31.700 -0.019 0.000 1.163 36 S N -1.223 114.450 115.700 -0.045 0.000 2.572 36 S HA 0.614 5.084 4.470 -0.000 0.000 0.274 36 S C -0.236 174.336 174.600 -0.046 0.000 1.150 36 S CA -0.643 57.533 58.200 -0.040 0.000 0.944 36 S CB 0.424 63.600 63.200 -0.041 0.000 1.071 36 S HN 0.637 nan 8.310 nan 0.000 0.479 37 G N 1.860 110.645 108.800 -0.025 0.000 2.537 37 G HA2 0.591 4.551 3.960 -0.000 0.000 0.273 37 G HA3 0.591 4.551 3.960 -0.000 0.000 0.273 37 G C 0.796 175.702 174.900 0.009 0.000 1.189 37 G CA -0.051 45.042 45.100 -0.012 0.000 0.881 37 G HN 1.031 nan 8.290 nan 0.000 0.535 38 A N 0.162 123.011 122.820 0.049 0.000 1.944 38 A HA 0.316 4.636 4.320 -0.000 0.000 0.209 38 A C 1.761 179.407 177.584 0.103 0.000 1.328 38 A CA 1.144 53.235 52.037 0.090 0.000 0.693 38 A CB -0.377 18.712 19.000 0.149 0.000 0.994 38 A HN 1.221 nan 8.150 nan 0.000 0.485 39 S N 2.003 117.785 115.700 0.137 0.000 3.483 39 S HA 0.393 4.863 4.470 -0.000 0.000 0.274 39 S C 0.021 174.646 174.600 0.041 0.000 1.289 39 S CA 0.066 58.309 58.200 0.071 0.000 0.938 39 S CB -0.802 62.423 63.200 0.041 0.000 1.453 39 S HN 0.575 nan 8.310 nan 0.000 0.494 40 T N 0.351 114.920 114.554 0.026 0.000 2.767 40 T HA 0.652 5.002 4.350 -0.000 0.000 0.288 40 T C 0.694 175.389 174.700 -0.009 0.000 0.963 40 T CA -0.629 61.479 62.100 0.013 0.000 1.019 40 T CB 1.119 69.993 68.868 0.010 0.000 0.923 40 T HN 0.589 nan 8.240 nan 0.000 0.468 41 G N 2.203 111.002 108.800 -0.003 0.000 2.491 41 G HA2 0.364 4.324 3.960 -0.000 0.000 0.242 41 G HA3 0.364 4.324 3.960 -0.000 0.000 0.242 41 G C 1.182 176.041 174.900 -0.068 0.000 1.266 41 G CA -0.784 44.305 45.100 -0.018 0.000 0.844 41 G HN 1.052 nan 8.290 nan 0.000 0.571 42 I N -0.881 119.579 120.570 -0.184 0.000 2.567 42 I HA -0.087 4.083 4.170 -0.000 0.000 0.257 42 I C 1.157 177.038 176.117 -0.393 0.000 1.184 42 I CA 1.031 62.133 61.300 -0.330 0.000 1.451 42 I CB -0.218 37.484 38.000 -0.496 0.000 1.089 42 I HN 0.510 nan 8.210 nan 0.000 0.441 43 Y N 1.871 122.174 120.300 0.005 0.000 2.457 43 Y HA 0.298 4.848 4.550 -0.000 0.000 0.263 43 Y C 0.914 176.817 175.900 0.005 0.000 1.164 43 Y CA -0.548 57.557 58.100 0.009 0.000 1.274 43 Y CB -0.040 38.430 38.460 0.018 0.000 1.097 43 Y HN 0.205 nan 8.280 nan 0.000 0.523 44 E N 1.184 121.438 120.200 0.092 0.000 2.415 44 E HA 0.253 4.602 4.350 -0.000 0.000 0.262 44 E C 0.264 176.892 176.600 0.046 0.000 1.038 44 E CA -0.267 56.171 56.400 0.063 0.000 0.921 44 E CB 0.760 30.480 29.700 0.033 0.000 0.950 44 E HN 0.272 nan 8.360 nan 0.000 0.438 45 A N 3.100 125.942 122.820 0.038 0.000 2.507 45 A HA 0.008 4.328 4.320 -0.000 0.000 0.235 45 A C 0.216 177.808 177.584 0.013 0.000 1.070 45 A CA -0.278 51.773 52.037 0.023 0.000 0.768 45 A CB 0.242 19.251 19.000 0.015 0.000 1.011 45 A HN 0.603 nan 8.150 nan 0.000 0.502 46 L N 1.364 122.591 121.223 0.007 0.000 2.477 46 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 46 L C 0.628 177.504 176.870 0.009 0.000 1.157 46 L CA 0.363 55.206 54.840 0.005 0.000 0.889 46 L CB 0.376 42.436 42.059 0.001 0.000 1.158 46 L HN 0.918 nan 8.230 nan 0.000 0.473 47 E N 5.333 125.537 120.200 0.007 0.000 2.044 47 E HA 0.137 4.487 4.350 -0.000 0.000 0.282 47 E C -0.957 175.651 176.600 0.013 0.000 1.031 47 E CA -0.841 55.563 56.400 0.007 0.000 0.824 47 E CB 1.058 30.758 29.700 -0.001 0.000 1.076 47 E HN 0.484 nan 8.360 nan 0.000 0.395 48 L N 6.004 127.243 121.223 0.025 0.000 2.315 48 L HA 0.281 4.621 4.340 -0.000 0.000 0.283 48 L C -0.609 176.275 176.870 0.024 0.000 1.089 48 L CA 0.138 55.002 54.840 0.040 0.000 0.833 48 L CB 0.325 42.433 42.059 0.082 0.000 1.170 48 L HN 0.509 nan 8.230 nan 0.000 0.442 49 R N 3.171 123.683 120.500 0.020 0.000 2.873 49 R HA 0.328 4.668 4.340 -0.000 0.000 0.264 49 R C -0.031 176.280 176.300 0.019 0.000 1.026 49 R CA -0.785 55.321 56.100 0.010 0.000 1.002 49 R CB 1.230 31.535 30.300 0.009 0.000 1.174 49 R HN 0.555 nan 8.270 nan 0.000 0.488 50 D N 0.141 120.550 120.400 0.016 0.000 2.213 50 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 50 D C 1.047 177.362 176.300 0.025 0.000 0.961 50 D CA 1.279 55.291 54.000 0.019 0.000 0.853 50 D CB 0.103 40.914 40.800 0.019 0.000 0.967 50 D HN 0.905 nan 8.370 nan 0.000 0.496 51 G N 1.566 110.383 108.800 0.029 0.000 2.153 51 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 51 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 51 G C -0.053 174.865 174.900 0.031 0.000 0.994 51 G CA 0.341 45.459 45.100 0.029 0.000 0.698 51 G HN 0.347 nan 8.290 nan 0.000 0.521 52 D N 0.285 120.707 120.400 0.037 0.000 2.374 52 D HA 0.430 5.070 4.640 -0.000 0.000 0.240 52 D C 1.517 177.841 176.300 0.039 0.000 1.229 52 D CA -0.170 53.851 54.000 0.035 0.000 0.895 52 D CB 0.681 41.504 40.800 0.038 0.000 1.046 52 D HN 0.037 nan 8.370 nan 0.000 0.498 53 K N 2.447 122.865 120.400 0.030 0.000 2.280 53 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 53 K C 2.083 178.698 176.600 0.025 0.000 1.047 53 K CA 1.743 58.048 56.287 0.029 0.000 0.942 53 K CB -0.494 32.020 32.500 0.023 0.000 0.739 53 K HN 0.722 nan 8.250 nan 0.000 0.457 54 Q N 0.363 120.174 119.800 0.018 0.000 2.424 54 Q HA 0.148 4.488 4.340 -0.000 0.000 0.204 54 Q C 1.355 177.352 176.000 -0.005 0.000 0.933 54 Q CA 0.794 56.599 55.803 0.004 0.000 0.929 54 Q CB -0.188 28.550 28.738 -0.000 0.000 1.037 54 Q HN 0.483 nan 8.270 nan 0.000 0.511 55 R N -1.256 119.257 120.500 0.021 0.000 2.310 55 R HA 0.430 4.770 4.340 -0.000 0.000 0.324 55 R C -1.083 175.294 176.300 0.127 0.000 0.955 55 R CA -0.703 55.412 56.100 0.025 0.000 0.830 55 R CB 0.098 30.440 30.300 0.070 0.000 1.154 55 R HN 0.466 nan 8.270 nan 0.000 0.458 56 Y N 5.296 125.600 120.300 0.006 0.000 3.721 56 Y HA -0.312 4.238 4.550 -0.000 0.000 0.218 56 Y C 0.298 176.202 175.900 0.007 0.000 1.188 56 Y CA 0.920 59.024 58.100 0.006 0.000 1.607 56 Y CB -1.027 37.435 38.460 0.004 0.000 1.496 56 Y HN 0.713 nan 8.280 nan 0.000 0.626 57 L N -1.908 119.378 121.223 0.106 0.000 3.717 57 L HA -0.349 3.991 4.340 -0.000 0.000 0.414 57 L C 1.308 178.223 176.870 0.074 0.000 1.228 57 L CA 1.047 55.930 54.840 0.071 0.000 0.918 57 L CB -2.149 39.950 42.059 0.066 0.000 1.865 57 L HN 1.024 nan 8.230 nan 0.000 0.922 58 G N -0.518 108.331 108.800 0.083 0.000 2.159 58 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.256 58 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.256 58 G C 0.667 175.604 174.900 0.063 0.000 0.977 58 G CA 0.615 45.754 45.100 0.065 0.000 0.652 58 G HN 0.542 nan 8.290 nan 0.000 0.531 59 K N 0.611 121.061 120.400 0.084 0.000 2.397 59 K HA 0.354 4.674 4.320 -0.000 0.000 0.202 59 K C 1.637 178.228 176.600 -0.014 0.000 1.022 59 K CA 0.142 56.451 56.287 0.036 0.000 1.141 59 K CB 0.593 33.111 32.500 0.031 0.000 0.857 59 K HN 0.406 nan 8.250 nan 0.000 0.514 60 G N 0.791 109.609 108.800 0.031 0.000 2.664 60 G HA2 0.145 4.105 3.960 -0.000 0.000 0.242 60 G HA3 0.145 4.105 3.960 -0.000 0.000 0.242 60 G C 0.505 175.374 174.900 -0.051 0.000 1.225 60 G CA -0.333 44.749 45.100 -0.030 0.000 0.849 60 G HN 0.126 nan 8.290 nan 0.000 0.581 61 V N -0.046 119.818 119.914 -0.083 0.000 2.909 61 V HA 0.319 4.439 4.120 -0.000 0.000 0.362 61 V C 1.499 177.549 176.094 -0.073 0.000 1.356 61 V CA -0.233 62.027 62.300 -0.067 0.000 1.195 61 V CB -0.407 31.367 31.823 -0.081 0.000 1.256 61 V HN 0.619 nan 8.190 nan 0.000 0.567 62 L N -0.363 120.824 121.223 -0.060 0.000 2.131 62 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 62 L C 2.623 179.425 176.870 -0.112 0.000 1.092 62 L CA 1.821 56.615 54.840 -0.077 0.000 0.759 62 L CB -0.488 41.546 42.059 -0.042 0.000 0.903 62 L HN 0.375 nan 8.230 nan 0.000 0.435 63 K N 0.259 120.602 120.400 -0.095 0.000 2.057 63 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 63 K C 2.309 178.802 176.600 -0.179 0.000 1.050 63 K CA 1.333 57.523 56.287 -0.162 0.000 0.935 63 K CB -0.269 32.188 32.500 -0.072 0.000 0.715 63 K HN 0.265 nan 8.250 nan 0.000 0.439 64 A N 1.153 123.958 122.820 -0.026 0.000 1.902 64 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 64 A C 2.400 179.944 177.584 -0.067 0.000 1.181 64 A CA 1.399 53.462 52.037 0.044 0.000 0.623 64 A CB -0.711 18.304 19.000 0.026 0.000 0.818 64 A HN 0.067 nan 8.150 nan 0.000 0.443 65 V N 0.621 120.453 119.914 -0.136 0.000 2.343 65 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 65 V C 2.178 178.113 176.094 -0.265 0.000 1.051 65 V CA 2.379 64.548 62.300 -0.219 0.000 1.036 65 V CB -0.805 30.878 31.823 -0.233 0.000 0.654 65 V HN 0.492 nan 8.190 nan 0.000 0.451 66 D N -1.299 118.951 120.400 -0.251 0.000 2.144 66 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 66 D C 2.143 178.299 176.300 -0.240 0.000 0.978 66 D CA 1.097 54.944 54.000 -0.256 0.000 0.833 66 D CB -0.322 40.326 40.800 -0.253 0.000 0.961 66 D HN 0.486 nan 8.370 nan 0.000 0.470 67 H N 0.258 119.231 119.070 -0.162 0.000 2.352 67 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 67 H C 2.428 177.528 175.328 -0.380 0.000 1.097 67 H CA 0.686 56.574 56.048 -0.267 0.000 1.311 67 H CB -0.254 29.345 29.762 -0.272 0.000 1.377 67 H HN 0.234 nan 8.280 nan 0.000 0.504 68 I N 0.875 121.337 120.570 -0.180 0.000 2.163 68 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 68 I C 2.132 178.138 176.117 -0.185 0.000 1.081 68 I CA 1.049 62.221 61.300 -0.212 0.000 1.353 68 I CB -0.174 37.711 38.000 -0.192 0.000 1.054 68 I HN 0.149 nan 8.210 nan 0.000 0.407 69 N N 0.266 118.834 118.700 -0.220 0.000 2.188 69 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 69 N C 1.852 177.336 175.510 -0.043 0.000 1.018 69 N CA 1.383 54.331 53.050 -0.170 0.000 0.858 69 N CB -0.096 38.160 38.487 -0.384 0.000 0.989 69 N HN 0.225 nan 8.380 nan 0.000 0.426 70 S N -1.278 114.383 115.700 -0.066 0.000 2.497 70 S HA 0.146 4.616 4.470 -0.000 0.000 0.218 70 S C 1.518 176.104 174.600 -0.022 0.000 1.023 70 S CA 0.358 58.549 58.200 -0.016 0.000 0.913 70 S CB 0.735 63.925 63.200 -0.016 0.000 0.800 70 S HN 0.300 nan 8.310 nan 0.000 0.505 71 T N 1.402 115.910 114.554 -0.076 0.000 3.174 71 T HA 0.359 4.709 4.350 -0.000 0.000 0.252 71 T C 1.673 176.292 174.700 -0.135 0.000 0.984 71 T CA -0.082 61.971 62.100 -0.078 0.000 1.113 71 T CB -0.117 68.710 68.868 -0.069 0.000 1.088 71 T HN 0.122 nan 8.240 nan 0.000 0.442 72 I N 2.030 122.442 120.570 -0.263 0.000 2.202 72 I HA -0.085 4.085 4.170 -0.000 0.000 0.242 72 I C 2.954 179.022 176.117 -0.081 0.000 1.091 72 I CA 1.097 62.275 61.300 -0.205 0.000 1.368 72 I CB -0.438 37.392 38.000 -0.283 0.000 1.058 72 I HN 0.210 nan 8.210 nan 0.000 0.410 73 A N 1.972 124.755 122.820 -0.062 0.000 1.859 73 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 73 A C 0.154 177.747 177.584 0.015 0.000 1.198 73 A CA 2.141 54.177 52.037 -0.001 0.000 0.629 73 A CB -2.150 16.868 19.000 0.030 0.000 0.830 73 A HN 0.297 nan 8.150 nan 0.000 0.446 74 P HA -0.102 nan 4.420 nan 0.000 0.218 74 P C 1.541 178.853 177.300 0.019 0.000 1.149 74 P CA 1.836 64.950 63.100 0.022 0.000 0.817 74 P CB -0.175 31.539 31.700 0.023 0.000 0.785 75 A N 0.409 123.237 122.820 0.013 0.000 1.902 75 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 75 A C 2.419 180.015 177.584 0.020 0.000 1.181 75 A CA 1.372 53.421 52.037 0.021 0.000 0.623 75 A CB -1.509 17.508 19.000 0.027 0.000 0.818 75 A HN 0.132 nan 8.150 nan 0.000 0.443 76 L N -0.819 120.414 121.223 0.016 0.000 2.179 76 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 76 L C 2.407 179.291 176.870 0.024 0.000 1.096 76 L CA 0.778 55.630 54.840 0.019 0.000 0.779 76 L CB -0.502 41.567 42.059 0.017 0.000 0.922 76 L HN 0.355 nan 8.230 nan 0.000 0.443 77 I N -0.575 120.012 120.570 0.029 0.000 2.226 77 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 77 I C 2.587 178.719 176.117 0.025 0.000 1.100 77 I CA 1.059 62.378 61.300 0.031 0.000 1.374 77 I CB -0.198 37.823 38.000 0.036 0.000 1.057 77 I HN 0.143 nan 8.210 nan 0.000 0.413 78 S N 0.473 116.186 115.700 0.022 0.000 2.399 78 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 78 S C 2.169 176.780 174.600 0.017 0.000 1.022 78 S CA 1.585 59.796 58.200 0.019 0.000 0.983 78 S CB -0.293 62.919 63.200 0.020 0.000 0.803 78 S HN 0.637 nan 8.310 nan 0.000 0.480 79 S N 0.933 116.644 115.700 0.018 0.000 2.423 79 S HA 0.069 4.539 4.470 -0.000 0.000 0.231 79 S C 1.811 176.419 174.600 0.014 0.000 1.014 79 S CA 1.134 59.343 58.200 0.016 0.000 0.965 79 S CB -0.902 62.307 63.200 0.016 0.000 0.785 79 S HN 0.797 nan 8.310 nan 0.000 0.495 80 G N 1.003 109.812 108.800 0.015 0.000 2.186 80 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.266 80 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.266 80 G C 0.035 174.942 174.900 0.011 0.000 0.982 80 G CA 0.610 45.718 45.100 0.014 0.000 0.670 80 G HN 0.604 nan 8.290 nan 0.000 0.533 81 L N 1.028 122.257 121.223 0.011 0.000 2.456 81 L HA 0.362 4.702 4.340 -0.000 0.000 0.272 81 L C 1.443 178.317 176.870 0.006 0.000 1.189 81 L CA 0.258 55.103 54.840 0.008 0.000 0.846 81 L CB 1.021 43.085 42.059 0.009 0.000 1.111 81 L HN 0.269 nan 8.230 nan 0.000 0.475 82 S N 1.219 116.919 115.700 0.000 0.000 2.572 82 S HA 0.058 4.528 4.470 -0.000 0.000 0.279 82 S C 1.235 175.827 174.600 -0.014 0.000 1.341 82 S CA -0.614 57.581 58.200 -0.009 0.000 1.043 82 S CB 1.207 64.399 63.200 -0.014 0.000 0.887 82 S HN 0.453 nan 8.310 nan 0.000 0.516 83 V N 3.801 123.695 119.914 -0.033 0.000 3.026 83 V HA -0.081 4.039 4.120 -0.000 0.000 0.265 83 V C 1.954 178.028 176.094 -0.034 0.000 1.121 83 V CA 1.743 64.015 62.300 -0.047 0.000 1.142 83 V CB -1.752 30.007 31.823 -0.107 0.000 0.730 83 V HN 0.899 nan 8.190 nan 0.000 0.503 84 V N -1.783 118.110 119.914 -0.035 0.000 2.970 84 V HA 0.095 4.215 4.120 -0.000 0.000 0.260 84 V C 1.383 177.527 176.094 0.083 0.000 1.100 84 V CA 1.076 63.390 62.300 0.023 0.000 1.122 84 V CB -0.864 30.956 31.823 -0.005 0.000 0.721 84 V HN 0.559 nan 8.190 nan 0.000 0.483 85 E N 1.505 121.727 120.200 0.036 0.000 2.148 85 E HA 0.079 4.429 4.350 -0.000 0.000 0.308 85 E C 1.173 177.790 176.600 0.029 0.000 1.278 85 E CA 0.008 56.425 56.400 0.029 0.000 1.368 85 E CB 1.047 30.755 29.700 0.014 0.000 1.229 85 E HN 0.715 nan 8.360 nan 0.000 0.494 86 Q N 1.619 121.445 119.800 0.042 0.000 2.077 86 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 86 Q C 1.849 177.854 176.000 0.009 0.000 0.989 86 Q CA 2.054 57.875 55.803 0.030 0.000 0.853 86 Q CB 0.079 28.828 28.738 0.018 0.000 0.907 86 Q HN 0.499 nan 8.270 nan 0.000 0.418 87 E N -0.497 119.703 120.200 0.000 0.000 2.072 87 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 87 E C 1.767 178.367 176.600 -0.001 0.000 0.985 87 E CA 1.058 57.455 56.400 -0.005 0.000 0.801 87 E CB 0.037 29.731 29.700 -0.011 0.000 0.750 87 E HN 0.295 nan 8.360 nan 0.000 0.452 88 K N 0.120 120.522 120.400 0.002 0.000 2.057 88 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 88 K C 2.238 178.843 176.600 0.008 0.000 1.049 88 K CA 1.145 57.434 56.287 0.004 0.000 0.931 88 K CB -0.076 32.427 32.500 0.005 0.000 0.714 88 K HN 0.203 nan 8.250 nan 0.000 0.440 89 L N 0.849 122.077 121.223 0.009 0.000 2.072 89 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 89 L C 1.936 178.813 176.870 0.012 0.000 1.079 89 L CA 0.990 55.837 54.840 0.011 0.000 0.752 89 L CB -0.299 41.767 42.059 0.011 0.000 0.906 89 L HN 0.144 nan 8.230 nan 0.000 0.436 90 D N -0.092 120.313 120.400 0.007 0.000 2.117 90 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 90 D C 1.931 178.237 176.300 0.010 0.000 0.987 90 D CA 0.982 54.986 54.000 0.006 0.000 0.829 90 D CB -0.247 40.552 40.800 -0.001 0.000 0.961 90 D HN 0.231 nan 8.370 nan 0.000 0.460 91 N N 0.544 119.247 118.700 0.006 0.000 2.104 91 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 91 N C 1.815 177.333 175.510 0.013 0.000 1.024 91 N CA 0.279 53.332 53.050 0.005 0.000 0.853 91 N CB -0.459 38.028 38.487 -0.001 0.000 1.008 91 N HN 0.118 nan 8.380 nan 0.000 0.424 92 L N 1.184 122.418 121.223 0.019 0.000 2.012 92 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 92 L C 2.195 179.097 176.870 0.053 0.000 1.073 92 L CA 1.467 56.325 54.840 0.030 0.000 0.748 92 L CB -0.675 41.401 42.059 0.028 0.000 0.891 92 L HN 0.210 nan 8.230 nan 0.000 0.431 93 M N -1.860 117.775 119.600 0.059 0.000 2.159 93 M HA -0.230 4.250 4.480 -0.000 0.000 0.263 93 M C 2.191 178.553 176.300 0.104 0.000 1.063 93 M CA 1.541 56.907 55.300 0.109 0.000 1.110 93 M CB -0.420 32.230 32.600 0.084 0.000 1.374 93 M HN 0.230 nan 8.290 nan 0.000 0.411 94 L N -0.432 120.817 121.223 0.044 0.000 2.093 94 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 94 L C 2.564 179.423 176.870 -0.019 0.000 1.085 94 L CA 1.204 56.049 54.840 0.008 0.000 0.755 94 L CB -0.678 41.379 42.059 -0.004 0.000 0.904 94 L HN 0.212 nan 8.230 nan 0.000 0.435 95 E N -0.079 120.119 120.200 -0.004 0.000 2.152 95 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 95 E C 1.891 178.475 176.600 -0.027 0.000 0.983 95 E CA 0.796 57.185 56.400 -0.018 0.000 0.818 95 E CB -0.374 29.323 29.700 -0.006 0.000 0.758 95 E HN 0.353 nan 8.360 nan 0.000 0.467 96 L N 1.547 122.781 121.223 0.020 0.000 2.109 96 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 96 L C 2.140 178.909 176.870 -0.169 0.000 1.086 96 L CA 2.049 56.917 54.840 0.047 0.000 0.760 96 L CB -0.475 41.718 42.059 0.224 0.000 0.910 96 L HN 0.233 nan 8.230 nan 0.000 0.437 97 D N -0.531 119.690 120.400 -0.299 0.000 2.084 97 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 97 D C 1.606 177.664 176.300 -0.403 0.000 0.990 97 D CA 1.541 55.108 54.000 -0.723 0.000 0.826 97 D CB 0.094 40.599 40.800 -0.492 0.000 0.971 97 D HN 0.469 nan 8.370 nan 0.000 0.453 98 G N 0.464 109.133 108.800 -0.217 0.000 2.162 98 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 98 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 98 G C 0.506 175.330 174.900 -0.127 0.000 0.976 98 G CA 1.152 46.167 45.100 -0.143 0.000 0.655 98 G HN 0.746 nan 8.290 nan 0.000 0.533 99 T N -3.662 110.807 114.554 -0.143 0.000 2.918 99 T HA 0.683 5.033 4.350 -0.000 0.000 0.286 99 T C 0.605 175.260 174.700 -0.075 0.000 1.026 99 T CA 0.593 62.629 62.100 -0.107 0.000 1.031 99 T CB 2.377 71.173 68.868 -0.121 0.000 1.046 99 T HN 0.444 nan 8.240 nan 0.000 0.479 100 E N 1.481 121.650 120.200 -0.051 0.000 2.110 100 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 100 E C 1.453 178.039 176.600 -0.023 0.000 0.988 100 E CA 1.839 58.220 56.400 -0.032 0.000 0.804 100 E CB -0.543 29.147 29.700 -0.017 0.000 0.745 100 E HN 0.865 nan 8.360 nan 0.000 0.458 101 N N -0.640 118.046 118.700 -0.024 0.000 2.204 101 N HA 0.102 4.842 4.740 -0.000 0.000 0.219 101 N C -0.179 175.317 175.510 -0.023 0.000 1.151 101 N CA 0.244 53.289 53.050 -0.009 0.000 0.867 101 N CB 0.225 38.715 38.487 0.005 0.000 1.043 101 N HN 0.263 nan 8.380 nan 0.000 0.516 102 K N -0.091 120.278 120.400 -0.050 0.000 3.117 102 K HA -0.153 4.167 4.320 -0.000 0.000 0.269 102 K C 0.250 176.810 176.600 -0.068 0.000 1.098 102 K CA 0.799 57.047 56.287 -0.065 0.000 0.785 102 K CB -2.057 30.430 32.500 -0.022 0.000 1.242 102 K HN 0.521 nan 8.250 nan 0.000 0.491 103 S N -0.775 114.873 115.700 -0.086 0.000 2.558 103 S HA -0.025 4.445 4.470 -0.000 0.000 0.217 103 S C 1.576 176.112 174.600 -0.106 0.000 0.975 103 S CA 0.428 58.588 58.200 -0.067 0.000 0.912 103 S CB 0.406 63.577 63.200 -0.048 0.000 0.776 103 S HN 0.433 nan 8.310 nan 0.000 0.526 104 K N 0.959 121.225 120.400 -0.223 0.000 2.021 104 K HA 0.116 4.436 4.320 -0.000 0.000 0.205 104 K C 1.268 177.659 176.600 -0.348 0.000 1.047 104 K CA 1.227 57.312 56.287 -0.338 0.000 0.943 104 K CB -0.186 31.952 32.500 -0.603 0.000 0.725 104 K HN 0.516 nan 8.250 nan 0.000 0.439 105 F N 0.178 119.926 119.950 -0.337 0.000 2.656 105 F HA 0.222 4.749 4.527 -0.000 0.000 0.291 105 F C 0.874 176.605 175.800 -0.116 0.000 1.122 105 F CA -0.091 57.636 58.000 -0.454 0.000 1.427 105 F CB 0.936 39.761 39.000 -0.291 0.000 1.125 105 F HN 0.271 nan 8.300 nan 0.000 0.583 106 G N 0.681 109.535 108.800 0.090 0.000 2.785 106 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.686 106 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.686 106 G C 0.421 175.359 174.900 0.063 0.000 1.155 106 G CA -0.574 44.570 45.100 0.072 0.000 0.760 106 G HN 0.335 nan 8.290 nan 0.000 0.624 107 A N 1.758 124.596 122.820 0.030 0.000 2.019 107 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 107 A C 2.301 179.889 177.584 0.008 0.000 1.164 107 A CA 2.207 54.254 52.037 0.018 0.000 0.644 107 A CB -0.415 18.589 19.000 0.007 0.000 0.805 107 A HN 1.559 nan 8.150 nan 0.000 0.449 108 N N 1.017 119.722 118.700 0.008 0.000 2.270 108 N HA -0.010 4.730 4.740 -0.000 0.000 0.181 108 N C 1.583 177.083 175.510 -0.016 0.000 1.016 108 N CA 1.618 54.660 53.050 -0.012 0.000 0.870 108 N CB -0.803 37.674 38.487 -0.017 0.000 0.979 108 N HN 0.361 nan 8.380 nan 0.000 0.431 109 A N 1.601 124.430 122.820 0.014 0.000 1.855 109 A HA 0.081 4.401 4.320 -0.000 0.000 0.215 109 A C 2.405 179.977 177.584 -0.021 0.000 1.191 109 A CA 0.967 53.001 52.037 -0.005 0.000 0.613 109 A CB -0.753 18.268 19.000 0.036 0.000 0.829 109 A HN 0.235 nan 8.150 nan 0.000 0.442 110 I N -0.722 119.862 120.570 0.022 0.000 2.226 110 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 110 I C 2.421 178.523 176.117 -0.026 0.000 1.100 110 I CA 1.151 62.461 61.300 0.018 0.000 1.374 110 I CB -0.250 37.788 38.000 0.063 0.000 1.057 110 I HN 0.374 nan 8.210 nan 0.000 0.413 111 L N 1.157 122.357 121.223 -0.038 0.000 2.083 111 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 111 L C 2.324 179.128 176.870 -0.111 0.000 1.083 111 L CA 2.074 56.867 54.840 -0.079 0.000 0.752 111 L CB -1.130 40.883 42.059 -0.077 0.000 0.899 111 L HN 0.179 nan 8.230 nan 0.000 0.433 112 G N -1.207 107.539 108.800 -0.090 0.000 2.422 112 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.218 112 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.218 112 G C 1.475 176.321 174.900 -0.089 0.000 1.146 112 G CA 1.073 46.115 45.100 -0.097 0.000 0.769 112 G HN 0.339 nan 8.290 nan 0.000 0.547 113 V N 0.580 120.450 119.914 -0.073 0.000 2.379 113 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 113 V C 2.958 179.018 176.094 -0.057 0.000 1.044 113 V CA 2.020 64.287 62.300 -0.054 0.000 1.036 113 V CB -0.398 31.396 31.823 -0.049 0.000 0.664 113 V HN 0.455 nan 8.190 nan 0.000 0.453 114 S N -0.174 115.483 115.700 -0.072 0.000 2.374 114 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 114 S C 1.928 176.451 174.600 -0.127 0.000 1.037 114 S CA 1.835 59.988 58.200 -0.079 0.000 1.024 114 S CB -0.336 62.813 63.200 -0.085 0.000 0.861 114 S HN 0.505 nan 8.310 nan 0.000 0.456 115 L N 0.737 121.824 121.223 -0.227 0.000 2.056 115 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 115 L C 2.913 179.707 176.870 -0.126 0.000 1.078 115 L CA 1.197 55.809 54.840 -0.380 0.000 0.749 115 L CB -0.657 41.091 42.059 -0.518 0.000 0.901 115 L HN 0.385 nan 8.230 nan 0.000 0.433 116 A N -0.374 122.408 122.820 -0.064 0.000 1.930 116 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 116 A C 2.355 179.948 177.584 0.014 0.000 1.175 116 A CA 1.460 53.508 52.037 0.018 0.000 0.627 116 A CB -0.775 18.241 19.000 0.026 0.000 0.815 116 A HN 0.169 nan 8.150 nan 0.000 0.443 117 V N -0.981 118.928 119.914 -0.008 0.000 2.287 117 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 117 V C 2.685 178.775 176.094 -0.007 0.000 1.053 117 V CA 2.093 64.383 62.300 -0.017 0.000 1.027 117 V CB -1.045 30.776 31.823 -0.003 0.000 0.646 117 V HN 0.793 nan 8.190 nan 0.000 0.447 118 C N 0.022 119.360 119.300 0.063 0.000 2.429 118 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 118 C C 2.846 177.931 174.990 0.158 0.000 1.262 118 C CA 1.397 60.533 59.018 0.197 0.000 1.733 118 C CB -1.007 26.912 27.740 0.298 0.000 2.010 118 C HN 0.567 nan 8.230 nan 0.000 0.483 119 K N 0.665 121.131 120.400 0.110 0.000 2.057 119 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 119 K C 2.275 178.642 176.600 -0.387 0.000 1.049 119 K CA 1.611 57.915 56.287 0.027 0.000 0.931 119 K CB -0.380 32.228 32.500 0.180 0.000 0.714 119 K HN 0.553 nan 8.250 nan 0.000 0.440 120 A N 1.278 123.726 122.820 -0.620 0.000 1.933 120 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 120 A C 2.417 179.556 177.584 -0.741 0.000 1.175 120 A CA 1.880 53.145 52.037 -1.285 0.000 0.628 120 A CB -1.125 17.443 19.000 -0.720 0.000 0.814 120 A HN 0.436 nan 8.150 nan 0.000 0.444 121 G N -0.509 108.027 108.800 -0.439 0.000 2.422 121 G HA2 0.015 3.975 3.960 -0.000 0.000 0.218 121 G HA3 0.015 3.975 3.960 -0.000 0.000 0.218 121 G C 1.730 176.138 174.900 -0.819 0.000 1.146 121 G CA 1.384 46.203 45.100 -0.469 0.000 0.769 121 G HN 0.770 nan 8.290 nan 0.000 0.547 122 A N 1.259 123.622 122.820 -0.761 0.000 1.877 122 A HA 0.250 4.570 4.320 -0.000 0.000 0.216 122 A C 2.825 180.191 177.584 -0.363 0.000 1.186 122 A CA 2.303 53.995 52.037 -0.575 0.000 0.620 122 A CB -0.837 18.043 19.000 -0.200 0.000 0.822 122 A HN 0.794 nan 8.150 nan 0.000 0.443 123 A N -0.522 122.091 122.820 -0.345 0.000 1.933 123 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 123 A C 1.942 179.423 177.584 -0.171 0.000 1.175 123 A CA 2.091 54.017 52.037 -0.185 0.000 0.628 123 A CB -0.465 18.479 19.000 -0.095 0.000 0.814 123 A HN 0.540 nan 8.150 nan 0.000 0.444 124 E N 0.014 120.057 120.200 -0.262 0.000 2.110 124 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 124 E C 2.053 178.566 176.600 -0.145 0.000 0.988 124 E CA 1.034 57.331 56.400 -0.172 0.000 0.804 124 E CB -0.090 29.498 29.700 -0.186 0.000 0.745 124 E HN 0.414 nan 8.360 nan 0.000 0.458 125 R N 0.491 120.869 120.500 -0.204 0.000 2.276 125 R HA -0.000 4.340 4.340 -0.000 0.000 0.203 125 R C 0.014 176.249 176.300 -0.107 0.000 1.017 125 R CA 0.738 56.746 56.100 -0.153 0.000 1.010 125 R CB -0.310 29.873 30.300 -0.195 0.000 0.900 125 R HN 0.311 nan 8.270 nan 0.000 0.469 126 E N 0.600 120.737 120.200 -0.105 0.000 2.297 126 E HA -0.206 4.144 4.350 -0.000 0.000 0.228 126 E C -0.911 175.641 176.600 -0.079 0.000 1.213 126 E CA 0.342 56.700 56.400 -0.069 0.000 0.712 126 E CB -1.485 28.191 29.700 -0.041 0.000 1.202 126 E HN 0.266 nan 8.360 nan 0.000 0.376 127 L N -0.157 120.996 121.223 -0.116 0.000 2.370 127 L HA 0.564 4.904 4.340 -0.000 0.000 0.266 127 L C -2.128 174.636 176.870 -0.176 0.000 1.002 127 L CA -2.486 52.270 54.840 -0.139 0.000 0.818 127 L CB 1.460 43.442 42.059 -0.129 0.000 1.325 127 L HN -0.164 nan 8.230 nan 0.000 0.418 128 P HA 0.023 nan 4.420 nan 0.000 0.269 128 P C 0.468 177.545 177.300 -0.372 0.000 1.215 128 P CA -0.439 62.451 63.100 -0.351 0.000 0.780 128 P CB 0.828 32.127 31.700 -0.668 0.000 0.898 129 L N 3.316 124.422 121.223 -0.195 0.000 2.042 129 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 129 L C 2.361 179.159 176.870 -0.120 0.000 1.076 129 L CA 1.878 56.666 54.840 -0.088 0.000 0.749 129 L CB -1.734 40.305 42.059 -0.034 0.000 0.893 129 L HN 0.468 nan 8.230 nan 0.000 0.432 130 Y N -1.186 119.068 120.300 -0.077 0.000 2.256 130 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 130 Y C 2.457 178.324 175.900 -0.055 0.000 1.155 130 Y CA 1.330 59.371 58.100 -0.098 0.000 1.203 130 Y CB -1.056 37.346 38.460 -0.096 0.000 0.980 130 Y HN 0.060 nan 8.280 nan 0.000 0.530 131 R N -0.761 119.462 120.500 -0.461 0.000 2.093 131 R HA -0.115 4.225 4.340 -0.000 0.000 0.224 131 R C 2.114 178.375 176.300 -0.066 0.000 1.101 131 R CA 1.206 57.186 56.100 -0.200 0.000 0.979 131 R CB -0.568 29.561 30.300 -0.284 0.000 0.877 131 R HN 0.448 nan 8.270 nan 0.000 0.441 132 H N 1.253 120.218 119.070 -0.175 0.000 2.321 132 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 132 H C 1.793 177.079 175.328 -0.071 0.000 1.087 132 H CA 1.747 57.729 56.048 -0.109 0.000 1.319 132 H CB -0.192 29.504 29.762 -0.110 0.000 1.379 132 H HN 0.069 nan 8.280 nan 0.000 0.501 133 I N 0.070 120.541 120.570 -0.164 0.000 2.208 133 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 133 I C 2.724 178.762 176.117 -0.130 0.000 1.097 133 I CA 1.074 62.259 61.300 -0.191 0.000 1.363 133 I CB -0.561 37.353 38.000 -0.143 0.000 1.051 133 I HN 0.411 nan 8.210 nan 0.000 0.413 134 A N 0.282 123.060 122.820 -0.069 0.000 1.883 134 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 134 A C 2.257 179.803 177.584 -0.063 0.000 1.186 134 A CA 1.738 53.749 52.037 -0.043 0.000 0.624 134 A CB -0.662 18.337 19.000 -0.002 0.000 0.822 134 A HN 0.495 nan 8.150 nan 0.000 0.444 135 Q N -0.560 119.198 119.800 -0.070 0.000 2.119 135 Q HA -0.059 4.281 4.340 -0.000 0.000 0.201 135 Q C 2.093 178.040 176.000 -0.089 0.000 0.972 135 Q CA 1.228 56.995 55.803 -0.060 0.000 0.847 135 Q CB -0.324 28.402 28.738 -0.019 0.000 0.903 135 Q HN 0.684 nan 8.270 nan 0.000 0.433 136 L N 0.025 121.147 121.223 -0.167 0.000 2.079 136 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 136 L C 2.233 179.045 176.870 -0.097 0.000 1.081 136 L CA 1.091 55.834 54.840 -0.161 0.000 0.752 136 L CB -0.408 41.502 42.059 -0.249 0.000 0.896 136 L HN 0.199 nan 8.230 nan 0.000 0.433 137 A N -0.867 121.902 122.820 -0.086 0.000 2.218 137 A HA 0.301 4.621 4.320 -0.000 0.000 0.209 137 A C 1.638 179.191 177.584 -0.052 0.000 1.168 137 A CA 0.669 52.670 52.037 -0.060 0.000 0.804 137 A CB -0.190 18.779 19.000 -0.052 0.000 0.834 137 A HN 0.500 nan 8.150 nan 0.000 0.482 138 G N -0.152 108.617 108.800 -0.052 0.000 2.182 138 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 138 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 138 G C -0.373 174.499 174.900 -0.046 0.000 1.042 138 G CA 0.143 45.216 45.100 -0.045 0.000 0.775 138 G HN 0.462 nan 8.290 nan 0.000 0.501 139 N N -0.364 118.307 118.700 -0.048 0.000 2.456 139 N HA 0.658 5.398 4.740 -0.000 0.000 0.296 139 N C 0.930 176.409 175.510 -0.053 0.000 1.102 139 N CA 0.094 53.113 53.050 -0.052 0.000 0.924 139 N CB 1.885 40.344 38.487 -0.046 0.000 1.186 139 N HN 0.091 nan 8.380 nan 0.000 0.492 140 S N -0.235 115.419 115.700 -0.077 0.000 2.641 140 S HA 0.150 4.620 4.470 -0.000 0.000 0.239 140 S C -0.361 174.163 174.600 -0.127 0.000 1.081 140 S CA 0.105 58.256 58.200 -0.081 0.000 0.904 140 S CB 0.573 63.722 63.200 -0.084 0.000 0.803 140 S HN 0.470 nan 8.310 nan 0.000 0.510 141 D N 2.225 122.478 120.400 -0.245 0.000 2.454 141 D HA 0.420 5.059 4.640 -0.000 0.000 0.225 141 D C -0.653 175.425 176.300 -0.370 0.000 1.081 141 D CA -0.045 53.610 54.000 -0.575 0.000 0.864 141 D CB 0.754 40.935 40.800 -1.031 0.000 1.040 141 D HN 0.214 nan 8.370 nan 0.000 0.517 142 L N 1.844 123.050 121.223 -0.029 0.000 2.421 142 L HA 0.490 4.830 4.340 -0.000 0.000 0.263 142 L C 0.116 177.107 176.870 0.203 0.000 1.122 142 L CA -0.734 54.153 54.840 0.079 0.000 0.804 142 L CB 1.115 43.223 42.059 0.082 0.000 1.150 142 L HN 0.125 nan 8.230 nan 0.000 0.457 143 I N 2.686 123.314 120.570 0.096 0.000 2.533 143 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 143 I C -0.294 175.842 176.117 0.032 0.000 1.056 143 I CA -0.591 60.765 61.300 0.095 0.000 1.057 143 I CB 2.154 40.202 38.000 0.079 0.000 1.240 143 I HN 0.309 nan 8.210 nan 0.000 0.423 144 L N 7.491 128.757 121.223 0.071 0.000 2.331 144 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 144 L C -2.005 174.958 176.870 0.155 0.000 1.106 144 L CA -1.272 53.626 54.840 0.096 0.000 0.824 144 L CB 0.962 43.167 42.059 0.243 0.000 1.142 144 L HN 0.251 nan 8.230 nan 0.000 0.443 145 P HA 0.159 nan 4.420 nan 0.000 0.279 145 P C -0.510 176.924 177.300 0.223 0.000 1.252 145 P CA -0.523 62.633 63.100 0.093 0.000 0.811 145 P CB 1.285 33.029 31.700 0.074 0.000 1.035 146 V N 3.618 123.508 119.914 -0.040 0.000 2.521 146 V HA 0.138 4.258 4.120 -0.000 0.000 0.286 146 V C -1.674 174.416 176.094 -0.006 0.000 1.034 146 V CA -1.096 61.185 62.300 -0.032 0.000 1.045 146 V CB 0.205 31.876 31.823 -0.253 0.000 0.974 146 V HN 0.603 nan 8.190 nan 0.000 0.480 147 P HA 0.419 nan 4.420 nan 0.000 0.284 147 P C -1.023 175.939 177.300 -0.563 0.000 1.253 147 P CA -0.570 62.333 63.100 -0.327 0.000 0.800 147 P CB 1.480 32.748 31.700 -0.720 0.000 0.961 148 A N 3.760 126.312 122.820 -0.447 0.000 2.277 148 A HA 0.586 4.906 4.320 -0.000 0.000 0.318 148 A C -0.898 176.527 177.584 -0.265 0.000 1.339 148 A CA -0.546 51.308 52.037 -0.305 0.000 0.875 148 A CB -0.392 18.510 19.000 -0.163 0.000 1.158 148 A HN 0.334 nan 8.150 nan 0.000 0.514 149 F N 1.841 121.763 119.950 -0.047 0.000 2.404 149 F HA 0.252 4.779 4.527 -0.000 0.000 0.358 149 F C 1.041 176.848 175.800 0.012 0.000 1.120 149 F CA -0.426 57.548 58.000 -0.043 0.000 1.144 149 F CB 1.158 40.063 39.000 -0.159 0.000 1.133 149 F HN 0.693 nan 8.300 nan 0.000 0.495 150 N N 3.453 122.284 118.700 0.218 0.000 2.466 150 N HA 0.148 4.887 4.740 -0.000 0.000 0.263 150 N C 0.837 176.464 175.510 0.195 0.000 1.178 150 N CA -0.250 52.919 53.050 0.198 0.000 0.983 150 N CB 0.656 39.271 38.487 0.214 0.000 1.331 150 N HN 0.615 nan 8.380 nan 0.000 0.500 151 V N 1.727 121.774 119.914 0.221 0.000 3.506 151 V HA 0.331 4.451 4.120 -0.000 0.000 0.263 151 V C 0.579 176.819 176.094 0.243 0.000 1.203 151 V CA 0.411 62.859 62.300 0.247 0.000 1.133 151 V CB -0.228 31.775 31.823 0.300 0.000 0.802 151 V HN 0.424 nan 8.190 nan 0.000 0.459 152 I N 1.985 122.709 120.570 0.257 0.000 2.466 152 I HA 0.519 4.689 4.170 -0.000 0.000 0.289 152 I C -1.133 175.169 176.117 0.310 0.000 1.026 152 I CA -0.439 61.002 61.300 0.235 0.000 1.078 152 I CB 1.964 40.015 38.000 0.086 0.000 1.249 152 I HN 0.119 nan 8.210 nan 0.000 0.429 153 N N 3.929 122.770 118.700 0.235 0.000 2.405 153 N HA 0.742 5.482 4.740 -0.000 0.000 0.299 153 N C -0.059 175.579 175.510 0.213 0.000 1.075 153 N CA -0.339 52.858 53.050 0.244 0.000 0.884 153 N CB 2.378 40.994 38.487 0.215 0.000 1.194 153 N HN 0.828 nan 8.380 nan 0.000 0.491 154 G N -1.161 107.767 108.800 0.215 0.000 3.085 154 G HA2 0.651 4.611 3.960 -0.000 0.000 0.264 154 G HA3 0.651 4.611 3.960 -0.000 0.000 0.264 154 G C 0.225 175.201 174.900 0.128 0.000 1.206 154 G CA -0.034 45.168 45.100 0.170 0.000 0.809 154 G HN 0.726 nan 8.290 nan 0.000 0.592 155 G N -0.393 108.504 108.800 0.162 0.000 2.614 155 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.303 155 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.303 155 G C 1.491 176.522 174.900 0.218 0.000 1.270 155 G CA 1.294 46.566 45.100 0.288 0.000 0.988 155 G HN 1.899 nan 8.290 nan 0.000 0.551 156 S N -0.138 115.708 115.700 0.244 0.000 2.607 156 S HA 0.096 4.565 4.470 -0.000 0.000 0.224 156 S C 1.490 176.261 174.600 0.285 0.000 0.969 156 S CA 1.349 59.694 58.200 0.242 0.000 0.927 156 S CB -0.455 62.889 63.200 0.240 0.000 0.772 156 S HN 0.632 nan 8.310 nan 0.000 0.533 157 H N -0.254 118.883 119.070 0.111 0.000 2.586 157 H HA 0.554 5.110 4.556 -0.000 0.000 0.273 157 H C 0.487 175.855 175.328 0.067 0.000 0.997 157 H CA -0.000 56.093 56.048 0.076 0.000 1.177 157 H CB 0.721 30.527 29.762 0.073 0.000 1.471 157 H HN 0.415 nan 8.280 nan 0.000 0.538 158 A N 0.411 123.336 122.820 0.176 0.000 2.606 158 A HA 0.549 4.869 4.320 -0.000 0.000 0.293 158 A C -0.131 177.485 177.584 0.054 0.000 1.082 158 A CA -0.388 51.715 52.037 0.110 0.000 0.685 158 A CB 1.109 20.178 19.000 0.116 0.000 1.284 158 A HN 0.214 nan 8.150 nan 0.000 0.408 159 G N 1.620 110.443 108.800 0.037 0.000 2.807 159 G HA2 0.483 4.443 3.960 -0.000 0.000 0.316 159 G HA3 0.483 4.443 3.960 -0.000 0.000 0.316 159 G C -0.458 174.434 174.900 -0.012 0.000 0.900 159 G CA -0.019 45.086 45.100 0.007 0.000 1.499 159 G HN 1.130 nan 8.290 nan 0.000 0.484 160 N N -0.443 118.234 118.700 -0.038 0.000 3.116 160 N HA 0.207 4.947 4.740 -0.000 0.000 0.244 160 N C 0.409 175.859 175.510 -0.100 0.000 1.485 160 N CA -1.057 51.955 53.050 -0.062 0.000 0.884 160 N CB 1.035 39.489 38.487 -0.056 0.000 1.415 160 N HN 0.017 nan 8.380 nan 0.000 0.524 161 K N -0.767 119.569 120.400 -0.107 0.000 2.243 161 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 161 K C 0.249 176.774 176.600 -0.125 0.000 1.051 161 K CA -0.055 56.154 56.287 -0.130 0.000 0.970 161 K CB -0.194 32.246 32.500 -0.101 0.000 0.755 161 K HN 0.375 nan 8.250 nan 0.000 0.465 162 L N 1.311 122.488 121.223 -0.078 0.000 2.667 162 L HA -0.140 4.200 4.340 -0.000 0.000 0.278 162 L C 0.958 177.848 176.870 0.034 0.000 1.217 162 L CA 0.265 55.096 54.840 -0.015 0.000 0.935 162 L CB 0.704 42.766 42.059 0.004 0.000 1.193 162 L HN 0.090 nan 8.230 nan 0.000 0.493 163 A N 6.105 128.961 122.820 0.060 0.000 1.911 163 A HA 0.146 4.466 4.320 -0.000 0.000 0.212 163 A C 1.162 178.931 177.584 0.309 0.000 1.189 163 A CA 0.401 52.537 52.037 0.165 0.000 0.639 163 A CB -0.200 18.749 19.000 -0.086 0.000 0.839 163 A HN 0.720 nan 8.150 nan 0.000 0.449 164 M N 0.323 120.061 119.600 0.230 0.000 2.245 164 M HA 0.060 4.540 4.480 -0.000 0.000 0.344 164 M C 1.150 177.533 176.300 0.139 0.000 1.170 164 M CA 0.088 55.516 55.300 0.213 0.000 1.135 164 M CB 0.918 33.598 32.600 0.134 0.000 1.574 164 M HN 0.540 nan 8.290 nan 0.000 0.452 165 Q N 2.035 121.830 119.800 -0.008 0.000 2.123 165 Q HA 0.020 4.360 4.340 -0.000 0.000 0.196 165 Q C -0.489 175.472 176.000 -0.065 0.000 0.958 165 Q CA 1.045 56.804 55.803 -0.073 0.000 0.841 165 Q CB 0.666 29.276 28.738 -0.214 0.000 0.915 165 Q HN 0.705 nan 8.270 nan 0.000 0.455 166 E N -0.375 119.696 120.200 -0.216 0.000 2.290 166 E HA 0.319 4.669 4.350 -0.000 0.000 0.274 166 E C -1.668 174.672 176.600 -0.433 0.000 0.889 166 E CA -0.459 55.870 56.400 -0.119 0.000 0.760 166 E CB 1.653 31.344 29.700 -0.015 0.000 1.206 166 E HN 0.027 nan 8.360 nan 0.000 0.419 167 F N 2.516 122.490 119.950 0.040 0.000 2.403 167 F HA 0.455 4.982 4.527 -0.000 0.000 0.355 167 F C 0.030 175.855 175.800 0.042 0.000 1.119 167 F CA -0.513 57.493 58.000 0.010 0.000 1.007 167 F CB 1.030 40.017 39.000 -0.022 0.000 1.194 167 F HN 0.200 nan 8.300 nan 0.000 0.443 168 M N 4.863 124.537 119.600 0.124 0.000 2.578 168 M HA 0.643 5.123 4.480 -0.000 0.000 0.321 168 M C -0.569 175.787 176.300 0.095 0.000 1.182 168 M CA -0.917 54.448 55.300 0.108 0.000 0.965 168 M CB 2.653 35.275 32.600 0.037 0.000 1.694 168 M HN 0.501 nan 8.290 nan 0.000 0.461 169 I N 0.060 120.702 120.570 0.121 0.000 2.474 169 I HA 0.652 4.822 4.170 -0.000 0.000 0.294 169 I C -1.603 174.549 176.117 0.058 0.000 1.005 169 I CA -1.047 60.310 61.300 0.095 0.000 1.113 169 I CB 1.459 39.532 38.000 0.121 0.000 1.289 169 I HN 0.453 nan 8.210 nan 0.000 0.436 170 L N 7.110 128.308 121.223 -0.042 0.000 2.345 170 L HA 0.494 4.834 4.340 -0.000 0.000 0.274 170 L C -2.344 174.447 176.870 -0.132 0.000 0.999 170 L CA -1.253 53.492 54.840 -0.158 0.000 0.849 170 L CB 1.580 43.433 42.059 -0.343 0.000 1.220 170 L HN 0.436 nan 8.230 nan 0.000 0.422 171 P HA 0.042 nan 4.420 nan 0.000 0.230 171 P C 1.289 178.557 177.300 -0.053 0.000 1.791 171 P CA -0.108 62.947 63.100 -0.076 0.000 1.020 171 P CB 0.092 31.738 31.700 -0.091 0.000 1.977 172 V N -0.779 119.034 119.914 -0.167 0.000 2.594 172 V HA -0.091 4.028 4.120 -0.000 0.000 0.253 172 V C 1.922 177.788 176.094 -0.380 0.000 1.069 172 V CA 2.198 64.314 62.300 -0.307 0.000 1.082 172 V CB -1.685 29.911 31.823 -0.379 0.000 0.680 172 V HN 0.327 nan 8.190 nan 0.000 0.469 173 G N -0.294 108.388 108.800 -0.197 0.000 2.985 173 G HA2 0.457 4.417 3.960 -0.000 0.000 0.209 173 G HA3 0.457 4.417 3.960 -0.000 0.000 0.209 173 G C 0.679 175.595 174.900 0.027 0.000 1.165 173 G CA 0.387 45.462 45.100 -0.042 0.000 0.776 173 G HN 0.929 nan 8.290 nan 0.000 0.541 174 A N -0.157 122.674 122.820 0.019 0.000 2.386 174 A HA 0.446 4.766 4.320 -0.000 0.000 0.246 174 A C 1.178 178.699 177.584 -0.105 0.000 1.089 174 A CA 0.113 52.081 52.037 -0.116 0.000 0.790 174 A CB 0.525 19.337 19.000 -0.313 0.000 1.042 174 A HN 0.152 nan 8.150 nan 0.000 0.497 175 E N -0.804 119.279 120.200 -0.195 0.000 2.371 175 E HA 0.159 4.509 4.350 -0.000 0.000 0.194 175 E C 0.542 176.998 176.600 -0.239 0.000 1.012 175 E CA 0.801 57.124 56.400 -0.128 0.000 0.860 175 E CB -0.047 29.599 29.700 -0.089 0.000 0.811 175 E HN 1.157 nan 8.360 nan 0.000 0.502 176 S N -2.271 113.053 115.700 -0.628 0.000 2.643 176 S HA 0.353 4.823 4.470 -0.000 0.000 0.266 176 S C 0.199 174.168 174.600 -1.052 0.000 1.130 176 S CA -0.487 57.327 58.200 -0.644 0.000 0.817 176 S CB 0.206 63.256 63.200 -0.251 0.000 1.107 176 S HN 0.059 nan 8.310 nan 0.000 0.471 177 F N 1.650 121.216 119.950 -0.640 0.000 2.146 177 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 177 F C 2.688 178.336 175.800 -0.253 0.000 1.096 177 F CA 1.926 59.701 58.000 -0.375 0.000 1.275 177 F CB -0.156 38.820 39.000 -0.040 0.000 1.008 177 F HN 0.781 nan 8.300 nan 0.000 0.480 178 R N 0.226 120.670 120.500 -0.094 0.000 2.091 178 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 178 R C 1.963 178.120 176.300 -0.238 0.000 1.136 178 R CA 2.210 58.247 56.100 -0.104 0.000 0.959 178 R CB -0.757 29.527 30.300 -0.027 0.000 0.856 178 R HN 0.320 nan 8.270 nan 0.000 0.437 179 D N -0.206 120.015 120.400 -0.299 0.000 2.144 179 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 179 D C 1.712 177.779 176.300 -0.388 0.000 0.978 179 D CA 1.412 55.230 54.000 -0.304 0.000 0.833 179 D CB -0.019 40.607 40.800 -0.290 0.000 0.961 179 D HN 0.390 nan 8.370 nan 0.000 0.470 180 A N 0.100 122.598 122.820 -0.537 0.000 1.972 180 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 180 A C 2.112 179.478 177.584 -0.364 0.000 1.169 180 A CA 1.266 53.029 52.037 -0.457 0.000 0.635 180 A CB -0.464 18.213 19.000 -0.538 0.000 0.810 180 A HN 0.206 nan 8.150 nan 0.000 0.446 181 M N -0.773 118.562 119.600 -0.443 0.000 2.117 181 M HA -0.094 4.386 4.480 -0.000 0.000 0.262 181 M C 2.189 178.289 176.300 -0.333 0.000 1.065 181 M CA 1.736 56.837 55.300 -0.332 0.000 1.114 181 M CB -1.221 31.237 32.600 -0.238 0.000 1.361 181 M HN 0.612 nan 8.290 nan 0.000 0.408 182 R N 0.228 120.569 120.500 -0.264 0.000 2.073 182 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 182 R C 2.109 178.256 176.300 -0.254 0.000 1.134 182 R CA 1.356 57.335 56.100 -0.201 0.000 0.952 182 R CB -0.197 30.020 30.300 -0.138 0.000 0.850 182 R HN 0.174 nan 8.270 nan 0.000 0.433 183 L N 0.288 121.287 121.223 -0.374 0.000 2.012 183 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 183 L C 2.515 179.153 176.870 -0.385 0.000 1.073 183 L CA 2.272 56.788 54.840 -0.540 0.000 0.748 183 L CB -1.104 40.533 42.059 -0.704 0.000 0.891 183 L HN 0.427 nan 8.230 nan 0.000 0.431 184 G N -1.522 107.001 108.800 -0.462 0.000 2.402 184 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.216 184 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.216 184 G C 1.692 176.182 174.900 -0.684 0.000 1.162 184 G CA 0.777 45.442 45.100 -0.725 0.000 0.777 184 G HN 0.502 nan 8.290 nan 0.000 0.539 185 A N 0.890 123.337 122.820 -0.622 0.000 1.898 185 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 185 A C 2.148 179.531 177.584 -0.335 0.000 1.181 185 A CA 1.873 53.609 52.037 -0.502 0.000 0.620 185 A CB -0.379 18.428 19.000 -0.321 0.000 0.819 185 A HN 0.442 nan 8.150 nan 0.000 0.442 186 E N -0.368 119.761 120.200 -0.119 0.000 2.077 186 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 186 E C 1.967 178.607 176.600 0.065 0.000 0.989 186 E CA 1.294 57.735 56.400 0.068 0.000 0.800 186 E CB -0.251 29.561 29.700 0.185 0.000 0.746 186 E HN 0.406 nan 8.360 nan 0.000 0.452 187 V N 0.721 120.653 119.914 0.030 0.000 2.343 187 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 187 V C 2.028 178.155 176.094 0.055 0.000 1.051 187 V CA 1.795 64.132 62.300 0.062 0.000 1.036 187 V CB -0.576 31.282 31.823 0.058 0.000 0.654 187 V HN 0.315 nan 8.190 nan 0.000 0.451 188 Y N 1.151 121.354 120.300 -0.161 0.000 2.145 188 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 188 Y C 2.566 178.509 175.900 0.073 0.000 1.145 188 Y CA 2.219 60.266 58.100 -0.089 0.000 1.148 188 Y CB -0.540 37.716 38.460 -0.339 0.000 0.981 188 Y HN 0.433 nan 8.280 nan 0.000 0.507 189 H N -1.813 117.330 119.070 0.122 0.000 2.387 189 H HA -0.124 4.431 4.556 -0.000 0.000 0.299 189 H C 2.095 177.397 175.328 -0.044 0.000 1.090 189 H CA 1.505 57.571 56.048 0.030 0.000 1.332 189 H CB -0.147 29.658 29.762 0.072 0.000 1.386 189 H HN 0.270 nan 8.280 nan 0.000 0.516 190 T N 1.159 115.767 114.554 0.089 0.000 2.746 190 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 190 T C 1.994 176.665 174.700 -0.048 0.000 1.039 190 T CA 1.037 63.149 62.100 0.020 0.000 1.142 190 T CB -0.283 68.605 68.868 0.032 0.000 0.866 190 T HN 0.121 nan 8.240 nan 0.000 0.444 191 L N 1.476 122.669 121.223 -0.051 0.000 2.083 191 L HA 0.042 4.382 4.340 -0.000 0.000 0.209 191 L C 2.295 178.957 176.870 -0.348 0.000 1.083 191 L CA 1.805 56.580 54.840 -0.108 0.000 0.752 191 L CB -0.541 41.527 42.059 0.015 0.000 0.899 191 L HN 0.082 nan 8.230 nan 0.000 0.433 192 K N -0.837 119.253 120.400 -0.516 0.000 2.074 192 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 192 K C 1.931 178.274 176.600 -0.429 0.000 1.048 192 K CA 1.519 57.305 56.287 -0.836 0.000 0.926 192 K CB -0.569 31.601 32.500 -0.550 0.000 0.713 192 K HN 0.528 nan 8.250 nan 0.000 0.444 193 G N 0.025 108.682 108.800 -0.239 0.000 2.403 193 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.216 193 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.216 193 G C 1.455 176.266 174.900 -0.148 0.000 1.154 193 G CA 0.583 45.587 45.100 -0.159 0.000 0.784 193 G HN 0.185 nan 8.290 nan 0.000 0.538 194 V N 1.261 121.088 119.914 -0.144 0.000 2.343 194 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 194 V C 2.771 178.789 176.094 -0.127 0.000 1.051 194 V CA 1.517 63.746 62.300 -0.118 0.000 1.036 194 V CB -0.366 31.403 31.823 -0.090 0.000 0.654 194 V HN 0.391 nan 8.190 nan 0.000 0.451 195 I N -0.257 120.215 120.570 -0.163 0.000 2.202 195 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 195 I C 2.591 178.658 176.117 -0.084 0.000 1.091 195 I CA 1.805 63.047 61.300 -0.097 0.000 1.368 195 I CB -0.462 37.418 38.000 -0.201 0.000 1.058 195 I HN 0.266 nan 8.210 nan 0.000 0.410 196 K N 0.941 121.250 120.400 -0.152 0.000 2.063 196 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 196 K C 1.596 178.139 176.600 -0.094 0.000 1.048 196 K CA 1.988 58.209 56.287 -0.110 0.000 0.928 196 K CB -0.041 32.384 32.500 -0.124 0.000 0.713 196 K HN 0.229 nan 8.250 nan 0.000 0.442 197 D N 0.252 120.584 120.400 -0.113 0.000 2.178 197 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 197 D C 1.735 177.941 176.300 -0.158 0.000 0.974 197 D CA 1.122 55.053 54.000 -0.115 0.000 0.841 197 D CB 0.118 40.853 40.800 -0.108 0.000 0.953 197 D HN 0.270 nan 8.370 nan 0.000 0.478 198 K N -1.135 119.130 120.400 -0.224 0.000 2.202 198 K HA 0.015 4.335 4.320 -0.000 0.000 0.201 198 K C 1.084 177.361 176.600 -0.539 0.000 1.051 198 K CA 0.463 56.489 56.287 -0.435 0.000 0.977 198 K CB 0.286 32.419 32.500 -0.613 0.000 0.792 198 K HN 0.145 nan 8.250 nan 0.000 0.469 199 Y N -0.446 119.811 120.300 -0.072 0.000 2.453 199 Y HA 0.272 4.822 4.550 -0.000 0.000 0.247 199 Y C 0.503 176.367 175.900 -0.058 0.000 1.124 199 Y CA -0.127 57.936 58.100 -0.063 0.000 1.243 199 Y CB 1.854 40.272 38.460 -0.069 0.000 1.213 199 Y HN 0.225 nan 8.280 nan 0.000 0.523 200 G N 1.560 110.386 108.800 0.042 0.000 2.707 200 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.686 200 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.686 200 G C 0.542 175.441 174.900 -0.001 0.000 1.315 200 G CA -0.231 44.875 45.100 0.009 0.000 0.832 200 G HN 0.302 nan 8.290 nan 0.000 0.573 201 K N -0.665 119.726 120.400 -0.014 0.000 2.209 201 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 201 K C 1.690 178.289 176.600 -0.002 0.000 1.048 201 K CA 2.356 58.631 56.287 -0.019 0.000 0.940 201 K CB -0.295 32.197 32.500 -0.014 0.000 0.729 201 K HN 0.621 nan 8.250 nan 0.000 0.451 202 D N 1.391 121.796 120.400 0.009 0.000 2.309 202 D HA -0.113 4.526 4.640 -0.000 0.000 0.212 202 D C 1.554 177.865 176.300 0.017 0.000 0.968 202 D CA 0.996 55.006 54.000 0.016 0.000 0.882 202 D CB 0.080 40.889 40.800 0.015 0.000 0.918 202 D HN 0.383 nan 8.370 nan 0.000 0.503 203 A N 0.354 123.182 122.820 0.013 0.000 2.308 203 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 203 A C 1.728 179.314 177.584 0.003 0.000 1.216 203 A CA 0.599 52.638 52.037 0.003 0.000 0.864 203 A CB -0.352 18.660 19.000 0.020 0.000 0.902 203 A HN 0.299 nan 8.150 nan 0.000 0.499 204 T N -2.610 111.946 114.554 0.003 0.000 3.174 204 T HA 0.179 4.529 4.350 -0.000 0.000 0.269 204 T C 0.230 175.060 174.700 0.217 0.000 1.017 204 T CA -0.624 61.473 62.100 -0.004 0.000 0.899 204 T CB -0.333 68.440 68.868 -0.157 0.000 1.077 204 T HN 0.198 nan 8.240 nan 0.000 0.552 205 N N 1.947 120.752 118.700 0.176 0.000 2.347 205 N HA 0.460 5.200 4.740 -0.000 0.000 0.253 205 N C 0.021 175.666 175.510 0.224 0.000 1.274 205 N CA -0.253 52.905 53.050 0.180 0.000 0.941 205 N CB 1.580 40.131 38.487 0.106 0.000 1.200 205 N HN 0.372 nan 8.380 nan 0.000 0.514 206 V N -3.241 116.765 119.914 0.154 0.000 2.919 206 V HA 0.884 5.004 4.120 -0.000 0.000 0.316 206 V C 0.639 176.785 176.094 0.087 0.000 1.077 206 V CA -0.846 61.521 62.300 0.112 0.000 0.977 206 V CB 1.174 33.032 31.823 0.059 0.000 1.039 206 V HN 0.642 nan 8.190 nan 0.000 0.441 207 G N 0.387 109.238 108.800 0.084 0.000 2.531 207 G HA2 0.367 4.327 3.960 -0.000 0.000 0.281 207 G HA3 0.367 4.327 3.960 -0.000 0.000 0.281 207 G C 0.092 175.025 174.900 0.055 0.000 1.382 207 G CA -0.026 45.126 45.100 0.086 0.000 1.045 207 G HN 0.749 nan 8.290 nan 0.000 0.533 208 D N -0.381 120.043 120.400 0.039 0.000 2.218 208 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 208 D C 1.718 177.980 176.300 -0.064 0.000 0.976 208 D CA 1.076 55.050 54.000 -0.044 0.000 0.853 208 D CB 0.260 40.969 40.800 -0.152 0.000 0.939 208 D HN 0.584 nan 8.370 nan 0.000 0.481 209 E N -0.959 119.230 120.200 -0.019 0.000 2.499 209 E HA 0.298 4.648 4.350 -0.000 0.000 0.199 209 E C 0.978 177.614 176.600 0.060 0.000 1.016 209 E CA 0.107 56.526 56.400 0.031 0.000 0.933 209 E CB 0.829 30.593 29.700 0.107 0.000 1.050 209 E HN 0.221 nan 8.360 nan 0.000 0.462 210 G N 1.220 110.034 108.800 0.024 0.000 2.176 210 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 210 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 210 G C 0.604 175.463 174.900 -0.068 0.000 0.979 210 G CA -0.183 44.902 45.100 -0.026 0.000 0.641 210 G HN 0.470 nan 8.290 nan 0.000 0.530 211 G N -0.228 108.568 108.800 -0.006 0.000 2.527 211 G HA2 0.537 4.497 3.960 -0.000 0.000 0.248 211 G HA3 0.537 4.497 3.960 -0.000 0.000 0.248 211 G C 0.193 175.050 174.900 -0.071 0.000 1.231 211 G CA -0.514 44.579 45.100 -0.012 0.000 0.838 211 G HN 0.347 nan 8.290 nan 0.000 0.570 212 F N 0.182 120.240 119.950 0.180 0.000 2.545 212 F HA 0.326 4.853 4.527 -0.000 0.000 0.348 212 F C 1.116 176.951 175.800 0.059 0.000 1.163 212 F CA 0.396 58.440 58.000 0.073 0.000 1.331 212 F CB 1.026 40.018 39.000 -0.014 0.000 1.138 212 F HN 0.464 nan 8.300 nan 0.000 0.602 213 A N 3.633 126.593 122.820 0.234 0.000 3.165 213 A HA 0.396 4.716 4.320 -0.000 0.000 0.331 213 A C -2.549 175.065 177.584 0.050 0.000 1.034 213 A CA -1.469 50.638 52.037 0.117 0.000 0.906 213 A CB -0.782 18.278 19.000 0.099 0.000 1.054 213 A HN 0.355 nan 8.150 nan 0.000 0.484 214 P HA 0.100 nan 4.420 nan 0.000 0.274 214 P C -0.403 176.792 177.300 -0.176 0.000 1.231 214 P CA -0.266 62.765 63.100 -0.113 0.000 0.790 214 P CB 0.461 32.047 31.700 -0.190 0.000 0.951 215 N N 1.704 120.268 118.700 -0.228 0.000 3.243 215 N HA 0.228 4.968 4.740 -0.000 0.000 0.310 215 N C 0.303 175.626 175.510 -0.313 0.000 1.313 215 N CA -0.508 52.418 53.050 -0.206 0.000 1.204 215 N CB -0.903 37.497 38.487 -0.144 0.000 1.483 215 N HN 0.363 nan 8.380 nan 0.000 0.553 216 I N -3.966 116.420 120.570 -0.305 0.000 2.846 216 I HA 0.454 4.624 4.170 -0.000 0.000 0.307 216 I C 0.153 176.170 176.117 -0.167 0.000 1.053 216 I CA -1.240 59.883 61.300 -0.295 0.000 1.050 216 I CB 1.733 39.507 38.000 -0.376 0.000 1.239 216 I HN 0.014 nan 8.210 nan 0.000 0.439 217 L N 1.444 122.595 121.223 -0.121 0.000 2.467 217 L HA 0.420 4.760 4.340 -0.000 0.000 0.213 217 L C 0.766 177.607 176.870 -0.048 0.000 1.053 217 L CA 1.093 55.889 54.840 -0.074 0.000 0.847 217 L CB -0.059 41.969 42.059 -0.051 0.000 1.075 217 L HN 0.556 nan 8.230 nan 0.000 0.479 218 E N 0.955 121.127 120.200 -0.046 0.000 2.259 218 E HA 0.067 4.417 4.350 -0.000 0.000 0.281 218 E C 0.229 176.803 176.600 -0.044 0.000 1.037 218 E CA 0.100 56.496 56.400 -0.007 0.000 0.854 218 E CB 1.062 30.773 29.700 0.017 0.000 1.051 218 E HN 0.377 nan 8.360 nan 0.000 0.409 219 N N 0.948 119.677 118.700 0.048 0.000 2.244 219 N HA -0.178 4.562 4.740 -0.000 0.000 0.183 219 N C 1.673 177.038 175.510 -0.241 0.000 1.016 219 N CA 1.293 54.362 53.050 0.031 0.000 0.866 219 N CB 0.040 38.734 38.487 0.344 0.000 0.980 219 N HN 0.394 nan 8.380 nan 0.000 0.430 220 S N 0.581 116.209 115.700 -0.120 0.000 2.399 220 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 220 S C 1.900 176.345 174.600 -0.259 0.000 1.022 220 S CA 1.138 59.200 58.200 -0.231 0.000 0.983 220 S CB -0.239 63.062 63.200 0.168 0.000 0.803 220 S HN 0.283 nan 8.310 nan 0.000 0.480 221 E N 2.275 122.374 120.200 -0.169 0.000 2.152 221 E HA 0.156 4.506 4.350 -0.000 0.000 0.192 221 E C 2.007 178.441 176.600 -0.275 0.000 0.983 221 E CA 1.072 57.387 56.400 -0.141 0.000 0.818 221 E CB -0.789 28.877 29.700 -0.057 0.000 0.758 221 E HN 0.543 nan 8.360 nan 0.000 0.467 222 A N 0.710 123.242 122.820 -0.481 0.000 1.908 222 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 222 A C 2.270 179.469 177.584 -0.642 0.000 1.181 222 A CA 1.575 53.170 52.037 -0.737 0.000 0.627 222 A CB -0.817 17.236 19.000 -1.578 0.000 0.818 222 A HN 0.357 nan 8.150 nan 0.000 0.445 223 L N -1.040 119.762 121.223 -0.701 0.000 2.083 223 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 223 L C 2.661 179.196 176.870 -0.559 0.000 1.083 223 L CA 1.642 56.049 54.840 -0.721 0.000 0.752 223 L CB -0.440 40.817 42.059 -1.337 0.000 0.899 223 L HN 0.464 nan 8.230 nan 0.000 0.433 224 E N 0.799 120.756 120.200 -0.404 0.000 2.077 224 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 224 E C 2.165 178.752 176.600 -0.023 0.000 0.989 224 E CA 1.407 57.799 56.400 -0.013 0.000 0.800 224 E CB -0.289 29.452 29.700 0.068 0.000 0.746 224 E HN 0.356 nan 8.360 nan 0.000 0.452 225 L N -0.526 120.647 121.223 -0.082 0.000 2.012 225 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 225 L C 2.469 179.320 176.870 -0.033 0.000 1.073 225 L CA 1.147 55.959 54.840 -0.047 0.000 0.748 225 L CB -0.517 41.509 42.059 -0.055 0.000 0.891 225 L HN 0.099 nan 8.230 nan 0.000 0.431 226 V N -0.028 119.851 119.914 -0.059 0.000 2.295 226 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 226 V C 2.566 178.680 176.094 0.034 0.000 1.049 226 V CA 1.946 64.246 62.300 0.001 0.000 1.024 226 V CB -0.591 31.235 31.823 0.005 0.000 0.648 226 V HN 0.461 nan 8.190 nan 0.000 0.447 227 K N 0.243 120.669 120.400 0.043 0.000 2.063 227 K HA -0.295 4.025 4.320 -0.000 0.000 0.208 227 K C 2.177 178.824 176.600 0.078 0.000 1.048 227 K CA 2.202 58.552 56.287 0.106 0.000 0.928 227 K CB -0.124 32.508 32.500 0.221 0.000 0.713 227 K HN 0.449 nan 8.250 nan 0.000 0.442 228 E N 0.397 120.630 120.200 0.055 0.000 2.085 228 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 228 E C 1.648 178.260 176.600 0.020 0.000 0.994 228 E CA 1.617 58.034 56.400 0.030 0.000 0.801 228 E CB -0.233 29.472 29.700 0.009 0.000 0.743 228 E HN 0.422 nan 8.360 nan 0.000 0.453 229 A N 0.335 123.168 122.820 0.021 0.000 1.898 229 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 229 A C 2.315 179.929 177.584 0.050 0.000 1.181 229 A CA 1.395 53.446 52.037 0.023 0.000 0.620 229 A CB -0.665 18.351 19.000 0.026 0.000 0.819 229 A HN 0.350 nan 8.150 nan 0.000 0.442 230 I N 0.059 120.672 120.570 0.071 0.000 2.208 230 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 230 I C 1.839 178.004 176.117 0.080 0.000 1.097 230 I CA 1.643 63.007 61.300 0.106 0.000 1.363 230 I CB -0.438 37.629 38.000 0.111 0.000 1.051 230 I HN 0.253 nan 8.210 nan 0.000 0.413 231 D N 0.613 121.043 120.400 0.050 0.000 2.117 231 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 231 D C 2.078 178.368 176.300 -0.018 0.000 0.982 231 D CA 1.099 55.111 54.000 0.020 0.000 0.828 231 D CB -0.236 40.579 40.800 0.024 0.000 0.967 231 D HN 0.248 nan 8.370 nan 0.000 0.464 232 K N 0.559 120.950 120.400 -0.015 0.000 2.211 232 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 232 K C 1.709 178.271 176.600 -0.063 0.000 1.050 232 K CA 1.016 57.281 56.287 -0.036 0.000 0.945 232 K CB 0.046 32.530 32.500 -0.027 0.000 0.732 232 K HN 0.026 nan 8.250 nan 0.000 0.451 233 A N 0.161 122.949 122.820 -0.053 0.000 2.208 233 A HA 0.177 4.497 4.320 -0.000 0.000 0.209 233 A C 1.264 178.607 177.584 -0.403 0.000 1.161 233 A CA 0.826 52.797 52.037 -0.110 0.000 0.782 233 A CB -0.324 18.715 19.000 0.066 0.000 0.816 233 A HN 0.533 nan 8.150 nan 0.000 0.477 234 G N -2.389 106.215 108.800 -0.326 0.000 2.132 234 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.228 234 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.228 234 G C 0.104 174.759 174.900 -0.409 0.000 1.000 234 G CA 0.392 45.265 45.100 -0.378 0.000 0.693 234 G HN 0.598 nan 8.290 nan 0.000 0.515 235 Y N 0.031 120.337 120.300 0.009 0.000 2.716 235 Y HA 0.235 4.785 4.550 -0.000 0.000 0.260 235 Y C 2.321 178.237 175.900 0.027 0.000 1.141 235 Y CA 0.282 58.390 58.100 0.014 0.000 1.168 235 Y CB 0.601 39.063 38.460 0.003 0.000 1.189 235 Y HN 0.221 nan 8.280 nan 0.000 0.549 236 T N 0.016 114.649 114.554 0.132 0.000 2.737 236 T HA -0.279 4.071 4.350 -0.000 0.000 0.269 236 T C 2.082 176.852 174.700 0.116 0.000 1.040 236 T CA 2.077 64.242 62.100 0.108 0.000 1.142 236 T CB -0.086 68.822 68.868 0.067 0.000 0.861 236 T HN 0.687 nan 8.240 nan 0.000 0.456 237 E N 0.955 121.228 120.200 0.122 0.000 2.502 237 E HA 0.057 4.407 4.350 -0.000 0.000 0.194 237 E C 1.601 178.293 176.600 0.152 0.000 1.062 237 E CA 0.350 56.823 56.400 0.122 0.000 0.867 237 E CB -0.431 29.330 29.700 0.101 0.000 0.888 237 E HN 0.560 nan 8.360 nan 0.000 0.510 238 K N -1.155 119.337 120.400 0.154 0.000 2.521 238 K HA 0.365 4.685 4.320 -0.000 0.000 0.213 238 K C -0.257 176.370 176.600 0.046 0.000 1.223 238 K CA -0.041 56.315 56.287 0.115 0.000 1.013 238 K CB 1.297 33.860 32.500 0.105 0.000 1.017 238 K HN 0.262 nan 8.250 nan 0.000 0.591 239 I N 2.141 122.752 120.570 0.069 0.000 2.533 239 I HA 0.254 4.423 4.170 -0.000 0.000 0.290 239 I C -0.279 175.870 176.117 0.053 0.000 1.056 239 I CA -1.247 60.071 61.300 0.031 0.000 1.057 239 I CB 2.099 40.122 38.000 0.037 0.000 1.240 239 I HN -0.264 nan 8.210 nan 0.000 0.423 240 V N 3.756 123.678 119.914 0.015 0.000 3.181 240 V HA 0.677 4.797 4.120 -0.000 0.000 0.314 240 V C -0.485 175.620 176.094 0.018 0.000 1.173 240 V CA -0.817 61.504 62.300 0.036 0.000 1.052 240 V CB 2.368 34.217 31.823 0.042 0.000 1.123 240 V HN 0.555 nan 8.190 nan 0.000 0.454 241 I N 0.450 121.047 120.570 0.044 0.000 2.603 241 I HA 0.809 4.979 4.170 -0.000 0.000 0.300 241 I C 0.485 176.616 176.117 0.024 0.000 1.017 241 I CA -0.355 60.972 61.300 0.045 0.000 1.098 241 I CB 2.017 40.063 38.000 0.077 0.000 1.279 241 I HN 0.989 nan 8.210 nan 0.000 0.437 242 G N 5.034 113.835 108.800 0.002 0.000 2.605 242 G HA2 0.844 4.804 3.960 -0.000 0.000 0.296 242 G HA3 0.844 4.804 3.960 -0.000 0.000 0.296 242 G C -1.200 173.662 174.900 -0.064 0.000 1.304 242 G CA -0.669 44.417 45.100 -0.022 0.000 0.941 242 G HN 0.422 nan 8.290 nan 0.000 0.475 243 M N 0.669 120.196 119.600 -0.121 0.000 2.501 243 M HA 0.360 4.840 4.480 -0.000 0.000 0.293 243 M C -1.816 174.350 176.300 -0.224 0.000 1.192 243 M CA -0.821 54.321 55.300 -0.263 0.000 0.886 243 M CB 3.017 35.429 32.600 -0.314 0.000 1.710 243 M HN 0.470 nan 8.290 nan 0.000 0.457 244 D N 1.458 121.703 120.400 -0.259 0.000 2.462 244 D HA 0.371 5.011 4.640 -0.000 0.000 0.245 244 D C 0.115 176.281 176.300 -0.224 0.000 1.122 244 D CA -0.402 53.486 54.000 -0.187 0.000 0.864 244 D CB 1.740 42.485 40.800 -0.093 0.000 1.098 244 D HN 0.345 nan 8.370 nan 0.000 0.541 245 V N 3.413 123.195 119.914 -0.220 0.000 2.488 245 V HA 0.012 4.132 4.120 -0.000 0.000 0.246 245 V C 1.555 177.618 176.094 -0.052 0.000 1.046 245 V CA 1.054 63.286 62.300 -0.113 0.000 1.053 245 V CB -1.072 30.649 31.823 -0.171 0.000 0.679 245 V HN 0.920 nan 8.190 nan 0.000 0.458 246 A N 0.058 122.788 122.820 -0.149 0.000 2.687 246 A HA -0.215 4.105 4.320 -0.000 0.000 0.299 246 A C 1.561 178.931 177.584 -0.357 0.000 1.497 246 A CA 0.940 52.878 52.037 -0.166 0.000 0.751 246 A CB -1.651 17.282 19.000 -0.112 0.000 1.048 246 A HN 1.076 nan 8.150 nan 0.000 0.464 247 A N -0.363 122.142 122.820 -0.526 0.000 2.070 247 A HA 0.121 4.441 4.320 -0.000 0.000 0.220 247 A C 2.249 179.374 177.584 -0.766 0.000 1.159 247 A CA 2.027 53.403 52.037 -1.102 0.000 0.656 247 A CB -0.567 18.002 19.000 -0.719 0.000 0.800 247 A HN 1.390 nan 8.150 nan 0.000 0.453 248 S N 0.156 115.631 115.700 -0.375 0.000 2.442 248 S HA -0.109 4.361 4.470 -0.000 0.000 0.236 248 S C 1.571 176.009 174.600 -0.271 0.000 1.007 248 S CA 1.086 59.147 58.200 -0.231 0.000 0.965 248 S CB -0.186 62.937 63.200 -0.129 0.000 0.773 248 S HN 0.616 nan 8.310 nan 0.000 0.504 249 E N 0.878 120.842 120.200 -0.393 0.000 2.347 249 E HA -0.043 4.306 4.350 -0.000 0.000 0.196 249 E C 0.768 177.005 176.600 -0.605 0.000 1.008 249 E CA 0.653 56.817 56.400 -0.394 0.000 0.852 249 E CB -0.083 29.419 29.700 -0.330 0.000 0.783 249 E HN 0.864 nan 8.360 nan 0.000 0.505 250 F N -2.502 117.154 119.950 -0.491 0.000 2.791 250 F HA 0.284 4.811 4.527 -0.000 0.000 0.316 250 F C 0.003 175.681 175.800 -0.204 0.000 1.134 250 F CA -1.332 56.365 58.000 -0.504 0.000 1.222 250 F CB -0.496 38.186 39.000 -0.530 0.000 1.034 250 F HN -0.273 nan 8.300 nan 0.000 0.516 251 Y N 4.024 124.118 120.300 -0.343 0.000 2.436 251 Y HA 0.578 5.128 4.550 -0.000 0.000 0.336 251 Y C -0.313 175.375 175.900 -0.353 0.000 1.049 251 Y CA -0.883 56.943 58.100 -0.456 0.000 1.294 251 Y CB 0.451 38.666 38.460 -0.407 0.000 1.179 251 Y HN 0.111 nan 8.280 nan 0.000 0.520 252 R N 4.254 124.282 120.500 -0.786 0.000 2.502 252 R HA 0.295 4.635 4.340 -0.000 0.000 0.298 252 R C -0.177 175.760 176.300 -0.605 0.000 1.018 252 R CA 0.083 55.808 56.100 -0.625 0.000 0.899 252 R CB 0.654 30.533 30.300 -0.703 0.000 1.181 252 R HN 0.903 nan 8.270 nan 0.000 0.444 253 D N 0.832 120.951 120.400 -0.468 0.000 2.708 253 D HA -0.152 4.488 4.640 -0.000 0.000 0.236 253 D C 0.998 177.090 176.300 -0.347 0.000 1.146 253 D CA 1.851 55.682 54.000 -0.281 0.000 0.662 253 D CB -1.672 39.095 40.800 -0.056 0.000 1.059 253 D HN 1.132 nan 8.370 nan 0.000 0.428 254 G N -1.730 106.643 108.800 -0.712 0.000 2.184 254 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.264 254 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.264 254 G C 0.484 175.212 174.900 -0.286 0.000 0.975 254 G CA 1.381 46.236 45.100 -0.408 0.000 0.642 254 G HN 1.159 nan 8.290 nan 0.000 0.536 255 K N -1.517 118.597 120.400 -0.475 0.000 2.261 255 K HA 0.711 5.031 4.320 -0.000 0.000 0.242 255 K C -1.226 175.064 176.600 -0.517 0.000 1.083 255 K CA -0.998 55.142 56.287 -0.244 0.000 0.880 255 K CB 1.369 33.880 32.500 0.019 0.000 1.353 255 K HN 0.043 nan 8.250 nan 0.000 0.486 256 Y N 0.228 120.544 120.300 0.028 0.000 2.376 256 Y HA 0.171 4.721 4.550 -0.000 0.000 0.340 256 Y C -0.696 175.214 175.900 0.017 0.000 0.965 256 Y CA -0.826 57.352 58.100 0.129 0.000 1.078 256 Y CB 1.707 40.341 38.460 0.290 0.000 1.193 256 Y HN 0.445 nan 8.280 nan 0.000 0.452 257 D N 3.866 124.323 120.400 0.096 0.000 2.473 257 D HA 0.243 4.883 4.640 -0.000 0.000 0.226 257 D C 0.072 176.353 176.300 -0.033 0.000 1.089 257 D CA -0.061 53.947 54.000 0.015 0.000 0.883 257 D CB 0.751 41.467 40.800 -0.141 0.000 1.029 257 D HN 0.635 nan 8.370 nan 0.000 0.517 258 L N 2.249 123.410 121.223 -0.103 0.000 2.675 258 L HA 0.129 4.469 4.340 -0.000 0.000 0.239 258 L C 0.685 177.520 176.870 -0.059 0.000 1.151 258 L CA 0.364 55.056 54.840 -0.247 0.000 0.905 258 L CB 0.077 42.022 42.059 -0.191 0.000 1.057 258 L HN 0.250 nan 8.230 nan 0.000 0.435 259 D N -0.748 119.682 120.400 0.051 0.000 2.908 259 D HA 0.019 4.659 4.640 -0.000 0.000 0.361 259 D C 1.123 177.467 176.300 0.073 0.000 1.416 259 D CA -0.478 53.538 54.000 0.028 0.000 0.796 259 D CB 0.191 41.009 40.800 0.029 0.000 1.185 259 D HN 0.201 nan 8.370 nan 0.000 0.451 260 F N 0.121 120.071 119.950 -0.000 0.000 2.546 260 F HA 0.213 4.740 4.527 -0.000 0.000 0.298 260 F C 1.186 177.018 175.800 0.054 0.000 1.120 260 F CA 0.516 58.548 58.000 0.053 0.000 1.456 260 F CB -0.092 38.961 39.000 0.087 0.000 1.088 260 F HN -0.119 nan 8.300 nan 0.000 0.572 261 K N 0.495 120.574 120.400 -0.534 0.000 2.417 261 K HA 0.207 4.527 4.320 -0.000 0.000 0.196 261 K C 0.085 176.593 176.600 -0.154 0.000 1.023 261 K CA -0.061 55.988 56.287 -0.396 0.000 1.122 261 K CB 0.195 32.375 32.500 -0.534 0.000 0.850 261 K HN 0.139 nan 8.250 nan 0.000 0.521 262 S N 1.783 117.434 115.700 -0.082 0.000 2.608 262 S HA 0.361 4.831 4.470 -0.000 0.000 0.291 262 S C -2.528 172.085 174.600 0.023 0.000 1.146 262 S CA -1.403 56.783 58.200 -0.025 0.000 1.043 262 S CB 1.414 64.604 63.200 -0.017 0.000 1.037 262 S HN -0.058 nan 8.310 nan 0.000 0.520 263 P HA 0.073 nan 4.420 nan 0.000 0.265 263 P C -0.473 176.861 177.300 0.055 0.000 1.193 263 P CA 0.025 63.146 63.100 0.036 0.000 0.765 263 P CB -0.087 31.625 31.700 0.020 0.000 0.823 264 T N 2.926 117.526 114.554 0.076 0.000 2.891 264 T HA 0.020 4.370 4.350 -0.000 0.000 0.296 264 T C 0.171 174.897 174.700 0.044 0.000 1.025 264 T CA 0.927 63.090 62.100 0.105 0.000 1.149 264 T CB -0.363 68.567 68.868 0.103 0.000 1.007 264 T HN 0.465 nan 8.240 nan 0.000 0.528 265 D N 3.753 124.166 120.400 0.022 0.000 2.337 265 D HA 0.299 4.939 4.640 -0.000 0.000 0.238 265 D C -2.255 173.825 176.300 -0.366 0.000 1.331 265 D CA -2.043 51.894 54.000 -0.105 0.000 0.967 265 D CB 1.389 42.159 40.800 -0.050 0.000 1.382 265 D HN 0.076 nan 8.370 nan 0.000 0.549 266 P HA -0.095 nan 4.420 nan 0.000 0.228 266 P C 1.359 178.186 177.300 -0.787 0.000 1.151 266 P CA 0.813 63.097 63.100 -1.360 0.000 0.770 266 P CB 0.198 31.486 31.700 -0.687 0.000 0.786 267 S N 0.755 116.226 115.700 -0.381 0.000 2.442 267 S HA -0.189 4.281 4.470 -0.000 0.000 0.236 267 S C 1.858 176.381 174.600 -0.130 0.000 1.007 267 S CA 0.644 58.727 58.200 -0.194 0.000 0.965 267 S CB -0.913 62.217 63.200 -0.117 0.000 0.773 267 S HN 0.299 nan 8.310 nan 0.000 0.504 268 R N -0.700 119.723 120.500 -0.129 0.000 2.310 268 R HA 0.143 4.483 4.340 -0.000 0.000 0.202 268 R C -0.324 176.084 176.300 0.180 0.000 0.933 268 R CA -0.353 55.764 56.100 0.028 0.000 1.054 268 R CB -0.368 29.967 30.300 0.059 0.000 0.985 268 R HN 0.334 nan 8.270 nan 0.000 0.489 269 Y N 2.410 122.729 120.300 0.032 0.000 2.457 269 Y HA 0.202 4.752 4.550 -0.000 0.000 0.341 269 Y C 1.065 177.000 175.900 0.059 0.000 1.240 269 Y CA -1.843 56.288 58.100 0.052 0.000 1.437 269 Y CB 0.254 38.734 38.460 0.032 0.000 1.328 269 Y HN 0.067 nan 8.280 nan 0.000 0.588 270 I N -1.060 119.669 120.570 0.265 0.000 2.846 270 I HA 0.705 4.875 4.170 -0.000 0.000 0.307 270 I C 0.159 176.416 176.117 0.234 0.000 1.053 270 I CA -1.124 60.286 61.300 0.183 0.000 1.050 270 I CB 2.217 40.283 38.000 0.109 0.000 1.239 270 I HN 0.548 nan 8.210 nan 0.000 0.439 271 T N 0.752 115.415 114.554 0.181 0.000 2.788 271 T HA 0.324 4.674 4.350 -0.000 0.000 0.287 271 T C 1.230 176.093 174.700 0.270 0.000 1.007 271 T CA -0.049 62.181 62.100 0.217 0.000 1.005 271 T CB 1.187 70.133 68.868 0.130 0.000 1.012 271 T HN 0.898 nan 8.240 nan 0.000 0.530 272 G N 0.133 109.136 108.800 0.339 0.000 2.422 272 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 272 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 272 G C 1.144 176.099 174.900 0.090 0.000 1.146 272 G CA 0.581 45.842 45.100 0.268 0.000 0.769 272 G HN 0.761 nan 8.290 nan 0.000 0.547 273 D N 0.326 120.758 120.400 0.053 0.000 2.117 273 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 273 D C 2.704 179.000 176.300 -0.008 0.000 0.987 273 D CA 0.846 54.858 54.000 0.020 0.000 0.829 273 D CB -0.227 40.589 40.800 0.026 0.000 0.961 273 D HN 0.378 nan 8.370 nan 0.000 0.460 274 Q N -0.409 119.387 119.800 -0.008 0.000 2.124 274 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 274 Q C 2.105 177.997 176.000 -0.180 0.000 0.977 274 Q CA 0.564 56.333 55.803 -0.058 0.000 0.850 274 Q CB -0.083 28.647 28.738 -0.013 0.000 0.901 274 Q HN 0.188 nan 8.270 nan 0.000 0.429 275 L N 0.297 121.389 121.223 -0.218 0.000 2.046 275 L HA -0.049 4.290 4.340 -0.000 0.000 0.208 275 L C 2.103 178.452 176.870 -0.868 0.000 1.077 275 L CA 2.229 56.735 54.840 -0.556 0.000 0.747 275 L CB -1.041 40.690 42.059 -0.546 0.000 0.896 275 L HN 0.177 nan 8.230 nan 0.000 0.432 276 G N -1.200 107.369 108.800 -0.385 0.000 2.422 276 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 276 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 276 G C 1.600 176.430 174.900 -0.117 0.000 1.146 276 G CA 0.795 45.759 45.100 -0.227 0.000 0.769 276 G HN 0.631 nan 8.290 nan 0.000 0.547 277 A N 0.412 123.156 122.820 -0.126 0.000 1.933 277 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 277 A C 2.333 179.809 177.584 -0.181 0.000 1.175 277 A CA 1.629 53.619 52.037 -0.078 0.000 0.628 277 A CB -0.412 18.551 19.000 -0.061 0.000 0.814 277 A HN 0.423 nan 8.150 nan 0.000 0.444 278 L N -1.312 119.680 121.223 -0.386 0.000 2.046 278 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 278 L C 2.282 178.681 176.870 -0.786 0.000 1.077 278 L CA 1.920 56.394 54.840 -0.611 0.000 0.747 278 L CB -0.853 40.765 42.059 -0.735 0.000 0.896 278 L HN 0.469 nan 8.230 nan 0.000 0.432 279 Y N -0.356 119.631 120.300 -0.522 0.000 2.224 279 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 279 Y C 2.696 178.614 175.900 0.030 0.000 1.146 279 Y CA 0.971 58.893 58.100 -0.296 0.000 1.182 279 Y CB -0.955 37.371 38.460 -0.224 0.000 0.983 279 Y HN 0.315 nan 8.280 nan 0.000 0.524 280 Q N 0.203 120.139 119.800 0.225 0.000 2.124 280 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 280 Q C 1.583 177.676 176.000 0.154 0.000 0.977 280 Q CA 1.505 57.436 55.803 0.213 0.000 0.850 280 Q CB -0.384 28.454 28.738 0.167 0.000 0.901 280 Q HN 0.519 nan 8.270 nan 0.000 0.429 281 D N -0.014 120.433 120.400 0.078 0.000 2.117 281 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 281 D C 1.851 178.353 176.300 0.336 0.000 0.982 281 D CA 0.761 54.840 54.000 0.133 0.000 0.828 281 D CB -0.427 40.418 40.800 0.076 0.000 0.967 281 D HN 0.274 nan 8.370 nan 0.000 0.464 282 F N 0.491 120.589 119.950 0.247 0.000 2.134 282 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 282 F C 2.442 178.425 175.800 0.305 0.000 1.097 282 F CA 0.197 58.408 58.000 0.351 0.000 1.264 282 F CB -0.110 39.077 39.000 0.311 0.000 1.001 282 F HN -0.144 nan 8.300 nan 0.000 0.479 283 V N 0.962 121.129 119.914 0.422 0.000 2.515 283 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 283 V C 2.258 178.470 176.094 0.197 0.000 1.058 283 V CA 2.074 64.542 62.300 0.279 0.000 1.064 283 V CB -0.679 31.274 31.823 0.217 0.000 0.675 283 V HN 0.345 nan 8.190 nan 0.000 0.461 284 R N 0.174 120.776 120.500 0.171 0.000 2.093 284 R HA -0.058 4.282 4.340 -0.000 0.000 0.224 284 R C 1.489 177.813 176.300 0.039 0.000 1.101 284 R CA 1.828 57.983 56.100 0.092 0.000 0.979 284 R CB -0.360 29.987 30.300 0.078 0.000 0.877 284 R HN 0.355 nan 8.270 nan 0.000 0.441 285 D N -1.012 119.400 120.400 0.020 0.000 2.346 285 D HA 0.083 4.723 4.640 -0.000 0.000 0.206 285 D C -0.417 175.559 176.300 -0.541 0.000 1.001 285 D CA 0.734 54.570 54.000 -0.274 0.000 0.871 285 D CB 0.302 40.866 40.800 -0.393 0.000 0.943 285 D HN 0.161 nan 8.370 nan 0.000 0.518 286 Y N -0.688 119.678 120.300 0.109 0.000 2.576 286 Y HA 0.344 4.894 4.550 -0.000 0.000 0.346 286 Y C -1.978 173.976 175.900 0.089 0.000 1.018 286 Y CA -2.510 55.639 58.100 0.082 0.000 1.050 286 Y CB 1.516 40.011 38.460 0.059 0.000 1.280 286 Y HN -0.288 nan 8.280 nan 0.000 0.474 287 P HA 0.089 nan 4.420 nan 0.000 0.220 287 P C -0.679 176.717 177.300 0.160 0.000 1.778 287 P CA 0.242 63.443 63.100 0.168 0.000 0.912 287 P CB -0.311 31.473 31.700 0.140 0.000 1.861 288 V N 2.045 122.071 119.914 0.187 0.000 2.455 288 V HA 0.035 4.155 4.120 -0.000 0.000 0.273 288 V C 1.756 177.932 176.094 0.136 0.000 1.045 288 V CA 0.150 62.542 62.300 0.154 0.000 0.976 288 V CB 1.450 33.389 31.823 0.193 0.000 0.993 288 V HN 0.208 nan 8.190 nan 0.000 0.475 289 V N 1.562 121.547 119.914 0.119 0.000 3.477 289 V HA 0.495 4.614 4.120 -0.000 0.000 0.297 289 V C 0.431 176.612 176.094 0.144 0.000 1.433 289 V CA 0.317 62.707 62.300 0.149 0.000 1.052 289 V CB 0.654 32.609 31.823 0.221 0.000 0.895 289 V HN 0.680 nan 8.190 nan 0.000 0.438 290 S N 0.145 115.900 115.700 0.091 0.000 2.562 290 S HA 0.781 5.251 4.470 -0.000 0.000 0.274 290 S C -1.315 173.281 174.600 -0.007 0.000 1.160 290 S CA -0.482 57.756 58.200 0.063 0.000 0.933 290 S CB 1.564 64.820 63.200 0.092 0.000 1.100 290 S HN 0.362 nan 8.310 nan 0.000 0.468 291 I N 3.405 123.948 120.570 -0.044 0.000 2.478 291 I HA 0.445 4.615 4.170 -0.000 0.000 0.287 291 I C -0.273 175.747 176.117 -0.163 0.000 1.042 291 I CA -0.538 60.669 61.300 -0.155 0.000 1.067 291 I CB 2.002 39.845 38.000 -0.261 0.000 1.233 291 I HN 0.611 nan 8.210 nan 0.000 0.431 292 E N 5.508 125.605 120.200 -0.172 0.000 2.204 292 E HA 0.173 4.523 4.350 -0.000 0.000 0.276 292 E C -0.790 175.696 176.600 -0.189 0.000 0.974 292 E CA -0.469 55.870 56.400 -0.101 0.000 0.815 292 E CB 1.051 30.728 29.700 -0.039 0.000 1.119 292 E HN 0.528 nan 8.360 nan 0.000 0.393 293 D N 3.994 124.363 120.400 -0.051 0.000 2.740 293 D HA -0.148 4.492 4.640 -0.000 0.000 0.231 293 D C -1.789 174.170 176.300 -0.568 0.000 1.194 293 D CA 0.422 54.359 54.000 -0.106 0.000 0.673 293 D CB -0.404 40.394 40.800 -0.002 0.000 0.995 293 D HN 0.450 nan 8.370 nan 0.000 0.411 294 P HA -0.111 nan 4.420 nan 0.000 0.222 294 P C 0.317 176.641 177.300 -1.626 0.000 1.147 294 P CA 1.063 63.342 63.100 -1.370 0.000 0.790 294 P CB 0.254 30.936 31.700 -1.697 0.000 0.780 295 F N -1.016 118.367 119.950 -0.944 0.000 2.675 295 F HA 0.369 4.896 4.527 -0.000 0.000 0.324 295 F C 0.597 176.308 175.800 -0.147 0.000 1.106 295 F CA -1.376 56.264 58.000 -0.600 0.000 0.970 295 F CB 0.047 38.661 39.000 -0.643 0.000 1.385 295 F HN -0.359 nan 8.300 nan 0.000 0.489 296 D N 0.634 121.141 120.400 0.179 0.000 2.400 296 D HA 0.022 4.662 4.640 -0.000 0.000 0.238 296 D C 1.093 177.434 176.300 0.067 0.000 1.157 296 D CA 0.157 54.102 54.000 -0.091 0.000 0.889 296 D CB 0.831 41.134 40.800 -0.829 0.000 1.199 296 D HN 0.618 nan 8.370 nan 0.000 0.436 297 Q N 1.336 121.117 119.800 -0.031 0.000 2.364 297 Q HA -0.169 4.171 4.340 -0.000 0.000 0.209 297 Q C -0.090 175.791 176.000 -0.199 0.000 0.977 297 Q CA 1.202 56.957 55.803 -0.081 0.000 0.885 297 Q CB 0.133 28.892 28.738 0.034 0.000 0.941 297 Q HN 0.510 nan 8.270 nan 0.000 0.464 298 D N 0.459 120.783 120.400 -0.126 0.000 2.433 298 D HA 0.027 4.667 4.640 -0.000 0.000 0.211 298 D C -0.351 175.943 176.300 -0.010 0.000 1.114 298 D CA 0.041 54.035 54.000 -0.009 0.000 0.837 298 D CB 0.295 41.190 40.800 0.159 0.000 0.984 298 D HN 0.155 nan 8.370 nan 0.000 0.505 299 D N -0.078 120.271 120.400 -0.085 0.000 2.845 299 D HA 0.019 4.659 4.640 -0.000 0.000 0.235 299 D C 0.870 177.289 176.300 0.199 0.000 1.158 299 D CA -0.430 53.612 54.000 0.070 0.000 0.990 299 D CB -0.369 40.459 40.800 0.046 0.000 1.094 299 D HN 0.067 nan 8.370 nan 0.000 0.486 300 W N 1.524 122.906 121.300 0.136 0.000 2.338 300 W HA -0.178 4.482 4.660 -0.000 0.000 0.304 300 W C 2.426 179.027 176.519 0.137 0.000 1.212 300 W CA 1.229 58.640 57.345 0.111 0.000 1.264 300 W CB -0.287 29.180 29.460 0.011 0.000 1.142 300 W HN 0.367 nan 8.180 nan 0.000 0.512 301 A N 0.172 123.162 122.820 0.284 0.000 1.972 301 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 301 A C 2.050 179.662 177.584 0.047 0.000 1.169 301 A CA 2.125 54.256 52.037 0.157 0.000 0.635 301 A CB -1.167 17.893 19.000 0.099 0.000 0.810 301 A HN 0.198 nan 8.150 nan 0.000 0.446 302 A N -1.080 121.687 122.820 -0.089 0.000 1.873 302 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 302 A C 1.920 179.235 177.584 -0.448 0.000 1.186 302 A CA 1.388 53.095 52.037 -0.550 0.000 0.616 302 A CB -0.896 17.417 19.000 -1.146 0.000 0.823 302 A HN 0.700 nan 8.150 nan 0.000 0.442 303 W N 0.635 121.792 121.300 -0.238 0.000 2.317 303 W HA -0.165 4.495 4.660 -0.000 0.000 0.318 303 W C 2.908 179.490 176.519 0.104 0.000 1.227 303 W CA 1.957 59.340 57.345 0.063 0.000 1.269 303 W CB -0.800 28.672 29.460 0.020 0.000 1.155 303 W HN 0.265 nan 8.180 nan 0.000 0.484 304 S N -0.164 115.740 115.700 0.339 0.000 2.370 304 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 304 S C 1.766 176.461 174.600 0.158 0.000 1.033 304 S CA 1.774 60.115 58.200 0.235 0.000 1.011 304 S CB -0.499 62.823 63.200 0.203 0.000 0.852 304 S HN 0.298 nan 8.310 nan 0.000 0.457 305 K N 0.304 120.776 120.400 0.122 0.000 2.026 305 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 305 K C 1.941 178.624 176.600 0.138 0.000 1.048 305 K CA 1.387 57.728 56.287 0.090 0.000 0.929 305 K CB -0.322 32.203 32.500 0.042 0.000 0.713 305 K HN 0.283 nan 8.250 nan 0.000 0.439 306 F N 1.868 121.830 119.950 0.021 0.000 2.102 306 F HA -0.179 4.347 4.527 -0.000 0.000 0.298 306 F C 2.123 177.970 175.800 0.079 0.000 1.105 306 F CA 1.969 60.023 58.000 0.090 0.000 1.239 306 F CB -0.762 38.380 39.000 0.237 0.000 0.991 306 F HN 0.027 nan 8.300 nan 0.000 0.474 307 T N 0.411 114.992 114.554 0.044 0.000 2.803 307 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 307 T C 2.093 176.736 174.700 -0.095 0.000 1.052 307 T CA 1.316 63.379 62.100 -0.062 0.000 1.136 307 T CB -0.739 68.178 68.868 0.082 0.000 0.864 307 T HN 0.352 nan 8.240 nan 0.000 0.467 308 A N 1.902 124.704 122.820 -0.031 0.000 2.119 308 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 308 A C 1.938 179.484 177.584 -0.063 0.000 1.153 308 A CA 1.231 53.253 52.037 -0.025 0.000 0.692 308 A CB -0.530 18.480 19.000 0.016 0.000 0.799 308 A HN 0.654 nan 8.150 nan 0.000 0.458 309 N N -1.260 117.366 118.700 -0.123 0.000 2.282 309 N HA 0.389 5.129 4.740 -0.000 0.000 0.240 309 N C -0.264 175.119 175.510 -0.211 0.000 1.182 309 N CA 0.350 53.327 53.050 -0.121 0.000 0.874 309 N CB -0.079 38.374 38.487 -0.057 0.000 1.126 309 N HN 0.763 nan 8.380 nan 0.000 0.516 310 V N -5.465 114.286 119.914 -0.272 0.000 3.159 310 V HA 0.935 5.055 4.120 -0.000 0.000 0.308 310 V C 0.674 176.671 176.094 -0.161 0.000 1.190 310 V CA -0.366 61.772 62.300 -0.269 0.000 1.037 310 V CB 1.471 33.009 31.823 -0.475 0.000 1.060 310 V HN 0.087 nan 8.190 nan 0.000 0.437 311 G N 0.846 109.583 108.800 -0.106 0.000 3.519 311 G HA2 0.443 4.402 3.960 -0.000 0.000 0.269 311 G HA3 0.443 4.402 3.960 -0.000 0.000 0.269 311 G C 0.198 175.067 174.900 -0.051 0.000 1.028 311 G CA 0.456 45.516 45.100 -0.066 0.000 0.809 311 G HN 1.069 nan 8.290 nan 0.000 0.521 312 I N -3.399 117.134 120.570 -0.060 0.000 3.501 312 I HA 0.610 4.780 4.170 -0.000 0.000 0.297 312 I C 0.101 176.196 176.117 -0.037 0.000 1.199 312 I CA -1.371 59.918 61.300 -0.018 0.000 0.987 312 I CB 1.071 39.082 38.000 0.018 0.000 1.365 312 I HN -0.101 nan 8.210 nan 0.000 0.574 313 Q N 1.678 121.481 119.800 0.005 0.000 2.304 313 Q HA 0.352 4.692 4.340 -0.000 0.000 0.260 313 Q C -1.390 174.601 176.000 -0.016 0.000 0.965 313 Q CA -0.389 55.408 55.803 -0.011 0.000 0.898 313 Q CB 0.859 29.627 28.738 0.050 0.000 1.196 313 Q HN 0.515 nan 8.270 nan 0.000 0.402 314 I N 5.312 125.856 120.570 -0.043 0.000 2.410 314 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 314 I C -0.666 175.445 176.117 -0.010 0.000 1.009 314 I CA -0.706 60.593 61.300 -0.002 0.000 1.111 314 I CB 1.382 39.411 38.000 0.048 0.000 1.262 314 I HN 0.412 nan 8.210 nan 0.000 0.443 315 V N 5.119 125.060 119.914 0.045 0.000 2.398 315 V HA 0.610 4.730 4.120 -0.000 0.000 0.286 315 V C 0.815 177.011 176.094 0.169 0.000 1.026 315 V CA -0.708 61.619 62.300 0.045 0.000 0.868 315 V CB 1.576 33.422 31.823 0.038 0.000 0.982 315 V HN 0.884 nan 8.190 nan 0.000 0.443 316 G N 2.025 110.853 108.800 0.046 0.000 2.370 316 G HA2 0.415 4.375 3.960 -0.000 0.000 0.272 316 G HA3 0.415 4.375 3.960 -0.000 0.000 0.272 316 G C -0.056 174.871 174.900 0.046 0.000 1.208 316 G CA 0.039 45.126 45.100 -0.022 0.000 0.856 316 G HN 0.784 nan 8.290 nan 0.000 0.500 317 D N 0.489 120.925 120.400 0.061 0.000 3.054 317 D HA -0.016 4.624 4.640 -0.000 0.000 0.209 317 D C 1.396 177.715 176.300 0.032 0.000 1.527 317 D CA 0.098 54.132 54.000 0.057 0.000 1.427 317 D CB 0.100 40.941 40.800 0.068 0.000 1.059 317 D HN 0.176 nan 8.370 nan 0.000 0.243 318 D N 0.381 120.803 120.400 0.037 0.000 2.219 318 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 318 D C 2.086 178.377 176.300 -0.014 0.000 0.970 318 D CA 0.292 54.310 54.000 0.030 0.000 0.851 318 D CB -0.077 40.738 40.800 0.025 0.000 0.943 318 D HN 0.179 nan 8.370 nan 0.000 0.488 319 L N 0.779 121.909 121.223 -0.156 0.000 2.012 319 L HA -0.176 4.163 4.340 -0.000 0.000 0.210 319 L C 2.121 178.830 176.870 -0.269 0.000 1.073 319 L CA 2.103 56.663 54.840 -0.466 0.000 0.748 319 L CB -0.636 40.748 42.059 -1.126 0.000 0.891 319 L HN 0.113 nan 8.230 nan 0.000 0.431 320 T N -4.222 110.254 114.554 -0.130 0.000 2.990 320 T HA 0.125 4.475 4.350 -0.000 0.000 0.249 320 T C 0.951 175.669 174.700 0.030 0.000 1.039 320 T CA 0.385 62.479 62.100 -0.010 0.000 1.036 320 T CB -0.568 68.347 68.868 0.078 0.000 0.994 320 T HN 0.544 nan 8.240 nan 0.000 0.489 321 V N 0.799 120.738 119.914 0.041 0.000 4.931 321 V HA -0.267 3.853 4.120 -0.000 0.000 0.254 321 V C 0.451 176.576 176.094 0.051 0.000 0.620 321 V CA 0.801 63.137 62.300 0.060 0.000 0.715 321 V CB -3.536 28.343 31.823 0.094 0.000 0.589 321 V HN 0.737 nan 8.190 nan 0.000 0.982 322 T N -1.314 113.272 114.554 0.053 0.000 3.996 322 T HA -0.263 4.087 4.350 -0.000 0.000 0.348 322 T C 0.233 174.947 174.700 0.024 0.000 0.757 322 T CA 1.569 63.696 62.100 0.045 0.000 1.898 322 T CB -1.523 67.372 68.868 0.046 0.000 1.861 322 T HN 1.326 nan 8.240 nan 0.000 0.821 323 N N 0.471 119.182 118.700 0.018 0.000 2.483 323 N HA 0.328 5.068 4.740 -0.000 0.000 0.267 323 N C -2.038 173.458 175.510 -0.023 0.000 0.998 323 N CA -2.276 50.774 53.050 0.000 0.000 0.918 323 N CB 2.186 40.678 38.487 0.008 0.000 1.215 323 N HN -0.108 nan 8.380 nan 0.000 0.500 324 P HA -0.151 nan 4.420 nan 0.000 0.217 324 P C 1.129 178.384 177.300 -0.074 0.000 1.148 324 P CA 1.204 64.263 63.100 -0.069 0.000 0.828 324 P CB 0.533 32.193 31.700 -0.066 0.000 0.783 325 K N -0.700 119.664 120.400 -0.061 0.000 2.057 325 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 325 K C 2.164 178.719 176.600 -0.075 0.000 1.049 325 K CA 1.170 57.414 56.287 -0.073 0.000 0.931 325 K CB -0.860 31.598 32.500 -0.069 0.000 0.714 325 K HN 0.232 nan 8.250 nan 0.000 0.440 326 R N -0.020 120.451 120.500 -0.047 0.000 2.090 326 R HA 0.181 4.521 4.340 -0.000 0.000 0.228 326 R C 2.406 178.749 176.300 0.072 0.000 1.110 326 R CA 1.133 57.239 56.100 0.009 0.000 0.973 326 R CB -0.593 29.714 30.300 0.011 0.000 0.869 326 R HN 0.367 nan 8.270 nan 0.000 0.440 327 I N 0.946 121.521 120.570 0.007 0.000 2.252 327 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 327 I C 2.415 178.471 176.117 -0.102 0.000 1.102 327 I CA 1.285 62.561 61.300 -0.040 0.000 1.385 327 I CB -0.277 37.623 38.000 -0.167 0.000 1.064 327 I HN 0.057 nan 8.210 nan 0.000 0.414 328 E N 0.295 120.426 120.200 -0.115 0.000 2.085 328 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 328 E C 2.169 178.718 176.600 -0.085 0.000 0.994 328 E CA 1.460 57.786 56.400 -0.123 0.000 0.801 328 E CB -0.517 29.114 29.700 -0.116 0.000 0.743 328 E HN 0.481 nan 8.360 nan 0.000 0.453 329 R N 0.028 120.473 120.500 -0.091 0.000 2.075 329 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 329 R C 2.475 178.765 176.300 -0.017 0.000 1.126 329 R CA 1.377 57.370 56.100 -0.178 0.000 0.963 329 R CB -0.422 29.621 30.300 -0.427 0.000 0.858 329 R HN 0.308 nan 8.270 nan 0.000 0.435 330 A N 0.225 123.193 122.820 0.247 0.000 1.933 330 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 330 A C 2.219 180.082 177.584 0.465 0.000 1.175 330 A CA 1.485 53.818 52.037 0.493 0.000 0.628 330 A CB -0.440 18.899 19.000 0.565 0.000 0.814 330 A HN 0.231 nan 8.150 nan 0.000 0.444 331 V N -0.035 120.069 119.914 0.317 0.000 2.270 331 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 331 V C 3.135 179.328 176.094 0.165 0.000 1.043 331 V CA 2.611 65.063 62.300 0.254 0.000 1.014 331 V CB -1.262 30.511 31.823 -0.084 0.000 0.645 331 V HN 0.774 nan 8.190 nan 0.000 0.447 332 E N -0.252 119.986 120.200 0.063 0.000 2.110 332 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 332 E C 1.849 178.479 176.600 0.050 0.000 0.988 332 E CA 1.563 57.977 56.400 0.022 0.000 0.804 332 E CB -0.477 29.197 29.700 -0.043 0.000 0.745 332 E HN 0.801 nan 8.360 nan 0.000 0.458 333 E N -0.418 119.832 120.200 0.083 0.000 2.479 333 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 333 E C -0.234 176.472 176.600 0.177 0.000 1.049 333 E CA 0.070 56.538 56.400 0.113 0.000 0.870 333 E CB 0.145 29.918 29.700 0.121 0.000 0.944 333 E HN 0.399 nan 8.360 nan 0.000 0.492 334 K N -0.202 120.318 120.400 0.200 0.000 3.156 334 K HA -0.254 4.066 4.320 -0.000 0.000 0.266 334 K C 0.768 177.483 176.600 0.192 0.000 0.966 334 K CA 0.249 56.654 56.287 0.197 0.000 0.719 334 K CB -1.313 31.267 32.500 0.135 0.000 1.333 334 K HN 0.224 nan 8.250 nan 0.000 0.468 335 A N -0.423 122.543 122.820 0.243 0.000 2.016 335 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 335 A C 1.124 178.841 177.584 0.221 0.000 1.162 335 A CA 1.311 53.501 52.037 0.255 0.000 0.662 335 A CB -0.156 18.970 19.000 0.210 0.000 0.812 335 A HN 0.830 nan 8.150 nan 0.000 0.450 336 C N -3.133 116.151 119.300 -0.027 0.000 3.314 336 C HA 0.643 5.103 4.460 -0.000 0.000 0.344 336 C C -0.032 174.520 174.990 -0.730 0.000 1.461 336 C CA -0.247 58.634 59.018 -0.228 0.000 1.249 336 C CB 1.026 28.645 27.740 -0.202 0.000 1.632 336 C HN 0.557 nan 8.230 nan 0.000 0.452 337 N N -0.978 117.248 118.700 -0.790 0.000 2.184 337 N HA 0.309 5.049 4.740 -0.000 0.000 0.234 337 N C -0.496 174.545 175.510 -0.781 0.000 1.282 337 N CA -0.008 52.453 53.050 -0.982 0.000 0.877 337 N CB 1.074 39.332 38.487 -0.382 0.000 1.184 337 N HN 0.881 nan 8.380 nan 0.000 0.510 338 C N 1.162 120.046 119.300 -0.694 0.000 2.880 338 C HA 0.626 5.086 4.460 -0.000 0.000 0.320 338 C C -1.380 173.590 174.990 -0.033 0.000 1.176 338 C CA -0.833 58.089 59.018 -0.160 0.000 1.390 338 C CB 1.193 28.899 27.740 -0.057 0.000 1.846 338 C HN 0.388 nan 8.230 nan 0.000 0.478 339 L N 5.096 126.494 121.223 0.292 0.000 2.295 339 L HA 0.740 5.080 4.340 -0.000 0.000 0.285 339 L C -0.687 176.282 176.870 0.164 0.000 1.035 339 L CA -0.228 54.795 54.840 0.304 0.000 0.806 339 L CB 1.384 43.678 42.059 0.391 0.000 1.214 339 L HN 0.735 nan 8.230 nan 0.000 0.426 340 L N 5.210 126.507 121.223 0.123 0.000 2.281 340 L HA 0.408 4.748 4.340 -0.000 0.000 0.285 340 L C -0.820 176.108 176.870 0.097 0.000 1.074 340 L CA 0.051 54.950 54.840 0.099 0.000 0.817 340 L CB 1.013 43.123 42.059 0.086 0.000 1.168 340 L HN 0.694 nan 8.230 nan 0.000 0.434 341 L N 6.214 127.490 121.223 0.089 0.000 2.264 341 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 341 L C -0.625 176.292 176.870 0.078 0.000 1.039 341 L CA 0.154 55.042 54.840 0.080 0.000 0.829 341 L CB 0.152 42.255 42.059 0.074 0.000 1.211 341 L HN 0.534 nan 8.230 nan 0.000 0.427 342 K N 3.865 124.308 120.400 0.071 0.000 2.507 342 K HA 0.233 4.553 4.320 -0.000 0.000 0.253 342 K C 1.047 177.678 176.600 0.051 0.000 0.969 342 K CA -0.369 55.958 56.287 0.067 0.000 0.908 342 K CB 1.722 34.258 32.500 0.061 0.000 1.127 342 K HN 0.535 nan 8.250 nan 0.000 0.437 343 V N 0.354 120.300 119.914 0.053 0.000 2.380 343 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 343 V C 1.634 177.731 176.094 0.005 0.000 1.063 343 V CA 2.036 64.353 62.300 0.028 0.000 1.055 343 V CB -0.556 31.275 31.823 0.013 0.000 0.657 343 V HN 0.857 nan 8.190 nan 0.000 0.455 344 N N 0.232 118.935 118.700 0.005 0.000 2.461 344 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 344 N C 1.672 177.187 175.510 0.008 0.000 1.134 344 N CA 1.045 54.093 53.050 -0.004 0.000 0.878 344 N CB -0.194 38.285 38.487 -0.012 0.000 0.972 344 N HN 0.704 nan 8.380 nan 0.000 0.456 345 Q N -0.396 119.416 119.800 0.021 0.000 2.230 345 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 345 Q C 1.132 177.148 176.000 0.027 0.000 0.963 345 Q CA 0.797 56.617 55.803 0.029 0.000 0.866 345 Q CB 0.227 28.989 28.738 0.041 0.000 0.931 345 Q HN 0.325 nan 8.270 nan 0.000 0.452 346 I N -2.080 118.502 120.570 0.019 0.000 3.883 346 I HA 0.206 4.376 4.170 -0.000 0.000 0.305 346 I C 1.048 177.167 176.117 0.004 0.000 1.247 346 I CA 1.203 62.511 61.300 0.013 0.000 1.350 346 I CB 1.029 39.036 38.000 0.012 0.000 1.194 346 I HN 0.182 nan 8.210 nan 0.000 0.441 347 G N 0.517 109.316 108.800 -0.003 0.000 2.184 347 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.206 347 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.206 347 G C 0.276 175.164 174.900 -0.021 0.000 0.995 347 G CA 0.277 45.371 45.100 -0.011 0.000 0.651 347 G HN 0.904 nan 8.290 nan 0.000 0.511 348 S N -1.697 113.989 115.700 -0.022 0.000 2.550 348 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 348 S C 0.797 175.381 174.600 -0.027 0.000 1.145 348 S CA 0.073 58.255 58.200 -0.031 0.000 0.852 348 S CB 1.939 65.129 63.200 -0.017 0.000 1.119 348 S HN 0.805 nan 8.310 nan 0.000 0.465 349 V N 1.707 121.598 119.914 -0.038 0.000 2.295 349 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 349 V C 2.722 178.827 176.094 0.019 0.000 1.049 349 V CA 2.689 64.994 62.300 0.008 0.000 1.024 349 V CB -1.349 30.490 31.823 0.028 0.000 0.648 349 V HN 1.036 nan 8.190 nan 0.000 0.447 350 T N -0.281 114.274 114.554 0.001 0.000 2.684 350 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 350 T C 1.806 176.502 174.700 -0.007 0.000 1.036 350 T CA 1.850 63.946 62.100 -0.006 0.000 1.148 350 T CB -0.257 68.605 68.868 -0.010 0.000 0.863 350 T HN 0.610 nan 8.240 nan 0.000 0.436 351 E N 0.901 121.097 120.200 -0.007 0.000 2.106 351 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 351 E C 2.510 179.108 176.600 -0.003 0.000 0.984 351 E CA 0.860 57.255 56.400 -0.009 0.000 0.806 351 E CB -0.186 29.509 29.700 -0.009 0.000 0.750 351 E HN 0.471 nan 8.360 nan 0.000 0.458 352 A N 1.175 124.001 122.820 0.010 0.000 1.898 352 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 352 A C 2.162 179.758 177.584 0.020 0.000 1.181 352 A CA 0.958 53.010 52.037 0.024 0.000 0.620 352 A CB -0.510 18.519 19.000 0.048 0.000 0.819 352 A HN 0.131 nan 8.150 nan 0.000 0.442 353 I N -0.538 120.042 120.570 0.016 0.000 2.226 353 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 353 I C 2.761 178.868 176.117 -0.017 0.000 1.100 353 I CA 1.475 62.775 61.300 0.001 0.000 1.374 353 I CB -0.497 37.499 38.000 -0.008 0.000 1.057 353 I HN 0.445 nan 8.210 nan 0.000 0.413 354 Q N 0.658 120.445 119.800 -0.022 0.000 2.084 354 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 354 Q C 2.489 178.461 176.000 -0.046 0.000 0.978 354 Q CA 1.793 57.574 55.803 -0.036 0.000 0.844 354 Q CB -0.291 28.425 28.738 -0.036 0.000 0.898 354 Q HN 0.591 nan 8.270 nan 0.000 0.426 355 A N 0.389 123.189 122.820 -0.034 0.000 1.902 355 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 355 A C 2.320 179.878 177.584 -0.043 0.000 1.181 355 A CA 1.394 53.406 52.037 -0.041 0.000 0.623 355 A CB -1.230 17.763 19.000 -0.012 0.000 0.818 355 A HN 0.589 nan 8.150 nan 0.000 0.443 356 C N -0.115 119.176 119.300 -0.015 0.000 2.413 356 C HA -0.110 4.350 4.460 -0.000 0.000 0.276 356 C C 2.680 177.651 174.990 -0.032 0.000 1.236 356 C CA 1.694 60.709 59.018 -0.004 0.000 1.735 356 C CB -1.166 26.579 27.740 0.008 0.000 2.031 356 C HN 0.622 nan 8.230 nan 0.000 0.474 357 K N -0.063 120.310 120.400 -0.045 0.000 2.097 357 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 357 K C 1.848 178.393 176.600 -0.091 0.000 1.049 357 K CA 1.389 57.642 56.287 -0.057 0.000 0.933 357 K CB -0.459 32.010 32.500 -0.052 0.000 0.717 357 K HN 0.476 nan 8.250 nan 0.000 0.442 358 L N 1.269 122.422 121.223 -0.117 0.000 2.017 358 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 358 L C 2.211 178.916 176.870 -0.275 0.000 1.073 358 L CA 1.875 56.607 54.840 -0.180 0.000 0.745 358 L CB -0.720 41.228 42.059 -0.184 0.000 0.894 358 L HN 0.118 nan 8.230 nan 0.000 0.432 359 A N -1.025 121.630 122.820 -0.275 0.000 1.883 359 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 359 A C 2.208 179.688 177.584 -0.174 0.000 1.186 359 A CA 2.017 53.842 52.037 -0.353 0.000 0.624 359 A CB -0.670 18.300 19.000 -0.049 0.000 0.822 359 A HN 0.670 nan 8.150 nan 0.000 0.444 360 Q N -0.702 119.057 119.800 -0.068 0.000 2.167 360 Q HA -0.158 4.181 4.340 -0.000 0.000 0.202 360 Q C 1.872 177.845 176.000 -0.045 0.000 0.970 360 Q CA 1.395 57.189 55.803 -0.015 0.000 0.855 360 Q CB -0.160 28.573 28.738 -0.008 0.000 0.911 360 Q HN 0.768 nan 8.270 nan 0.000 0.438 361 E N 0.529 120.677 120.200 -0.087 0.000 2.265 361 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 361 E C 0.958 177.505 176.600 -0.090 0.000 0.996 361 E CA 0.545 56.895 56.400 -0.083 0.000 0.832 361 E CB 0.070 29.713 29.700 -0.095 0.000 0.756 361 E HN 0.299 nan 8.360 nan 0.000 0.491 362 N N -0.414 118.197 118.700 -0.148 0.000 2.251 362 N HA 0.039 4.778 4.740 -0.000 0.000 0.217 362 N C 0.571 176.084 175.510 0.004 0.000 1.124 362 N CA 0.664 53.627 53.050 -0.145 0.000 0.843 362 N CB 1.464 39.735 38.487 -0.359 0.000 1.024 362 N HN 0.228 nan 8.380 nan 0.000 0.501 363 G N 0.359 109.188 108.800 0.048 0.000 2.162 363 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 363 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 363 G C -0.272 174.789 174.900 0.267 0.000 0.976 363 G CA -0.141 45.037 45.100 0.129 0.000 0.655 363 G HN 0.215 nan 8.290 nan 0.000 0.533 364 W N 0.572 121.864 121.300 -0.013 0.000 2.283 364 W HA 0.660 5.320 4.660 -0.000 0.000 0.341 364 W C 1.090 177.599 176.519 -0.018 0.000 1.206 364 W CA -0.532 56.807 57.345 -0.010 0.000 1.294 364 W CB 0.182 29.643 29.460 0.002 0.000 1.154 364 W HN 0.428 nan 8.180 nan 0.000 0.613 365 G N 0.157 109.076 108.800 0.198 0.000 2.606 365 G HA2 0.468 4.428 3.960 -0.000 0.000 0.252 365 G HA3 0.468 4.428 3.960 -0.000 0.000 0.252 365 G C -1.458 173.546 174.900 0.175 0.000 1.206 365 G CA -0.460 44.708 45.100 0.113 0.000 0.861 365 G HN 0.269 nan 8.290 nan 0.000 0.561 366 V N 1.584 121.572 119.914 0.123 0.000 2.569 366 V HA 0.418 4.538 4.120 -0.000 0.000 0.301 366 V C -0.193 175.958 176.094 0.095 0.000 1.044 366 V CA -0.539 61.835 62.300 0.123 0.000 0.874 366 V CB 1.734 33.618 31.823 0.101 0.000 1.002 366 V HN 0.833 nan 8.190 nan 0.000 0.424 367 M N 5.613 125.269 119.600 0.094 0.000 2.072 367 M HA 0.569 5.049 4.480 -0.000 0.000 0.331 367 M C -1.020 175.317 176.300 0.061 0.000 1.004 367 M CA -0.449 54.895 55.300 0.074 0.000 0.952 367 M CB 1.387 34.031 32.600 0.074 0.000 1.511 367 M HN 0.481 nan 8.290 nan 0.000 0.422 368 V N 3.612 123.550 119.914 0.041 0.000 2.740 368 V HA 0.289 4.409 4.120 -0.000 0.000 0.303 368 V C 0.196 176.307 176.094 0.028 0.000 1.054 368 V CA 0.123 62.445 62.300 0.036 0.000 1.106 368 V CB 1.387 33.218 31.823 0.015 0.000 0.957 368 V HN 0.912 nan 8.190 nan 0.000 0.486 369 S N 2.046 117.782 115.700 0.059 0.000 2.546 369 S HA 0.498 4.968 4.470 -0.000 0.000 0.274 369 S C -0.458 174.239 174.600 0.162 0.000 1.121 369 S CA -0.842 57.416 58.200 0.098 0.000 0.887 369 S CB 1.051 64.341 63.200 0.150 0.000 1.094 369 S HN 1.000 nan 8.310 nan 0.000 0.474 370 H N 2.072 121.138 119.070 -0.007 0.000 2.430 370 H HA 0.626 5.182 4.556 -0.000 0.000 0.359 370 H C -0.021 175.310 175.328 0.004 0.000 1.672 370 H CA -0.945 55.096 56.048 -0.012 0.000 1.445 370 H CB 0.377 30.114 29.762 -0.040 0.000 1.642 370 H HN 0.304 nan 8.280 nan 0.000 0.593 371 R N -0.268 120.193 120.500 -0.066 0.000 2.828 371 R HA 0.119 4.459 4.340 -0.000 0.000 0.264 371 R C 1.189 177.226 176.300 -0.438 0.000 1.022 371 R CA -0.267 55.708 56.100 -0.208 0.000 1.021 371 R CB 1.364 31.608 30.300 -0.094 0.000 1.163 371 R HN 0.910 nan 8.270 nan 0.000 0.494 372 S N -0.790 114.677 115.700 -0.390 0.000 2.447 372 S HA -0.024 4.446 4.470 -0.000 0.000 0.233 372 S C 1.044 175.467 174.600 -0.294 0.000 1.006 372 S CA 0.565 58.470 58.200 -0.492 0.000 0.957 372 S CB -0.056 62.703 63.200 -0.736 0.000 0.773 372 S HN 0.680 nan 8.310 nan 0.000 0.507 373 G N 1.595 110.284 108.800 -0.186 0.000 2.475 373 G HA2 0.530 4.490 3.960 -0.000 0.000 0.322 373 G HA3 0.530 4.490 3.960 -0.000 0.000 0.322 373 G C -0.423 174.423 174.900 -0.090 0.000 1.044 373 G CA -0.411 44.620 45.100 -0.114 0.000 1.047 373 G HN 0.122 nan 8.290 nan 0.000 0.436 374 E N 0.416 120.572 120.200 -0.072 0.000 2.303 374 E HA 0.689 5.039 4.350 -0.000 0.000 0.254 374 E C 0.412 176.999 176.600 -0.022 0.000 0.979 374 E CA -0.399 55.980 56.400 -0.036 0.000 0.843 374 E CB 2.137 31.831 29.700 -0.011 0.000 1.245 374 E HN 0.571 nan 8.360 nan 0.000 0.413 375 T N -2.971 111.579 114.554 -0.007 0.000 2.742 375 T HA 0.226 4.576 4.350 -0.000 0.000 0.282 375 T C 0.758 175.463 174.700 0.009 0.000 1.025 375 T CA -0.654 61.445 62.100 -0.003 0.000 1.020 375 T CB 0.970 69.834 68.868 -0.007 0.000 1.317 375 T HN 0.414 nan 8.240 nan 0.000 0.538 376 E N 0.278 120.486 120.200 0.012 0.000 2.516 376 E HA -0.084 4.266 4.350 -0.000 0.000 0.199 376 E C 0.159 176.775 176.600 0.026 0.000 1.069 376 E CA 0.107 56.519 56.400 0.019 0.000 0.876 376 E CB -0.318 29.394 29.700 0.019 0.000 0.843 376 E HN 0.729 nan 8.360 nan 0.000 0.530 377 D N 2.103 122.521 120.400 0.031 0.000 2.455 377 D HA -0.047 4.593 4.640 -0.000 0.000 0.241 377 D C 0.380 176.719 176.300 0.064 0.000 1.138 377 D CA 0.944 54.977 54.000 0.056 0.000 0.877 377 D CB 1.033 41.867 40.800 0.056 0.000 1.187 377 D HN 0.159 nan 8.370 nan 0.000 0.451 378 T N 1.076 115.680 114.554 0.083 0.000 3.129 378 T HA 0.025 4.375 4.350 -0.000 0.000 0.267 378 T C 1.602 176.350 174.700 0.080 0.000 1.018 378 T CA -0.577 61.556 62.100 0.054 0.000 0.903 378 T CB -0.425 68.458 68.868 0.024 0.000 1.067 378 T HN 0.402 nan 8.240 nan 0.000 0.549 379 F N 3.307 123.257 119.950 -0.001 0.000 2.087 379 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 379 F C 1.837 177.634 175.800 -0.004 0.000 1.100 379 F CA 2.096 60.100 58.000 0.007 0.000 1.226 379 F CB -0.234 38.772 39.000 0.009 0.000 0.983 379 F HN 0.369 nan 8.300 nan 0.000 0.479 380 I N -1.546 119.103 120.570 0.131 0.000 2.756 380 I HA -0.033 4.137 4.170 -0.000 0.000 0.262 380 I C 2.249 178.303 176.117 -0.105 0.000 1.225 380 I CA 1.117 62.433 61.300 0.026 0.000 1.472 380 I CB -1.182 36.863 38.000 0.075 0.000 1.094 380 I HN 0.130 nan 8.210 nan 0.000 0.454 381 A N 2.043 124.790 122.820 -0.122 0.000 1.877 381 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 381 A C 1.807 179.283 177.584 -0.181 0.000 1.186 381 A CA 2.352 54.292 52.037 -0.163 0.000 0.620 381 A CB -0.924 17.988 19.000 -0.147 0.000 0.822 381 A HN 0.499 nan 8.150 nan 0.000 0.443 382 D N -0.780 119.504 120.400 -0.193 0.000 2.144 382 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 382 D C 1.769 177.933 176.300 -0.227 0.000 0.978 382 D CA 0.976 54.881 54.000 -0.158 0.000 0.833 382 D CB -0.137 40.557 40.800 -0.177 0.000 0.961 382 D HN 0.315 nan 8.370 nan 0.000 0.470 383 L N 0.320 121.318 121.223 -0.374 0.000 2.046 383 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 383 L C 2.120 178.918 176.870 -0.120 0.000 1.077 383 L CA 1.321 55.998 54.840 -0.272 0.000 0.747 383 L CB -0.549 41.386 42.059 -0.208 0.000 0.896 383 L HN 0.026 nan 8.230 nan 0.000 0.432 384 V N -1.468 118.382 119.914 -0.107 0.000 2.515 384 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 384 V C 2.317 178.370 176.094 -0.069 0.000 1.058 384 V CA 1.699 63.958 62.300 -0.068 0.000 1.064 384 V CB 0.109 31.892 31.823 -0.066 0.000 0.675 384 V HN 0.318 nan 8.190 nan 0.000 0.461 385 V N 0.757 120.611 119.914 -0.100 0.000 2.323 385 V HA -0.058 4.062 4.120 -0.000 0.000 0.244 385 V C 2.750 178.829 176.094 -0.025 0.000 1.041 385 V CA 1.986 64.231 62.300 -0.090 0.000 1.025 385 V CB -1.415 30.293 31.823 -0.192 0.000 0.656 385 V HN 0.604 nan 8.190 nan 0.000 0.451 386 G N -0.126 108.673 108.800 -0.002 0.000 2.442 386 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 386 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 386 G C 1.474 176.363 174.900 -0.018 0.000 1.141 386 G CA 0.755 45.863 45.100 0.012 0.000 0.763 386 G HN 0.495 nan 8.290 nan 0.000 0.554 387 L N -0.440 120.766 121.223 -0.029 0.000 2.554 387 L HA 0.160 4.500 4.340 -0.000 0.000 0.226 387 L C 1.076 177.938 176.870 -0.013 0.000 1.137 387 L CA -0.487 54.340 54.840 -0.021 0.000 0.863 387 L CB -0.115 41.936 42.059 -0.013 0.000 0.985 387 L HN 0.196 nan 8.230 nan 0.000 0.451 388 C N 0.928 120.221 119.300 -0.011 0.000 4.350 388 C HA -0.184 4.276 4.460 -0.000 0.000 0.302 388 C C 2.236 177.229 174.990 0.007 0.000 1.390 388 C CA 0.949 59.966 59.018 -0.001 0.000 2.016 388 C CB -2.696 25.040 27.740 -0.006 0.000 1.271 388 C HN 0.737 nan 8.230 nan 0.000 0.760 389 T N -3.115 111.444 114.554 0.007 0.000 3.043 389 T HA 0.337 4.687 4.350 -0.000 0.000 0.263 389 T C 1.789 176.507 174.700 0.031 0.000 1.094 389 T CA 1.909 64.022 62.100 0.022 0.000 1.127 389 T CB 0.147 69.034 68.868 0.032 0.000 0.905 389 T HN 2.222 nan 8.240 nan 0.000 0.490 390 G N 1.210 110.023 108.800 0.023 0.000 2.199 390 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 390 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 390 G C -0.141 174.792 174.900 0.056 0.000 0.982 390 G CA 0.195 45.310 45.100 0.025 0.000 0.632 390 G HN 1.003 nan 8.290 nan 0.000 0.529 391 Q N -0.944 118.894 119.800 0.062 0.000 2.352 391 Q HA 0.776 5.116 4.340 -0.000 0.000 0.270 391 Q C -1.094 174.923 176.000 0.029 0.000 1.006 391 Q CA -1.003 54.837 55.803 0.062 0.000 0.880 391 Q CB 2.470 31.291 28.738 0.138 0.000 1.392 391 Q HN 0.659 nan 8.270 nan 0.000 0.401 392 I N 1.545 122.116 120.570 0.001 0.000 2.722 392 I HA 0.506 4.676 4.170 -0.000 0.000 0.295 392 I C -1.832 174.238 176.117 -0.079 0.000 1.161 392 I CA -0.813 60.470 61.300 -0.030 0.000 1.032 392 I CB 2.216 40.195 38.000 -0.035 0.000 1.244 392 I HN 0.769 nan 8.210 nan 0.000 0.421 393 K N 3.922 124.251 120.400 -0.118 0.000 2.358 393 K HA 0.514 4.834 4.320 -0.000 0.000 0.260 393 K C -0.734 175.548 176.600 -0.531 0.000 0.956 393 K CA -0.601 55.560 56.287 -0.209 0.000 0.834 393 K CB 1.957 34.394 32.500 -0.105 0.000 1.102 393 K HN 0.477 nan 8.250 nan 0.000 0.431 394 T N 1.571 115.745 114.554 -0.633 0.000 3.714 394 T HA 0.383 4.732 4.350 -0.000 0.000 0.309 394 T C -0.226 174.149 174.700 -0.541 0.000 0.958 394 T CA 0.332 61.824 62.100 -1.013 0.000 1.010 394 T CB -0.292 68.192 68.868 -0.641 0.000 1.202 394 T HN 1.166 nan 8.240 nan 0.000 0.476 395 G N 0.965 109.634 108.800 -0.219 0.000 2.440 395 G HA2 0.428 4.388 3.960 -0.000 0.000 0.684 395 G HA3 0.428 4.388 3.960 -0.000 0.000 0.684 395 G C -0.123 174.976 174.900 0.332 0.000 1.309 395 G CA -0.349 44.891 45.100 0.234 0.000 0.931 395 G HN 0.798 nan 8.290 nan 0.000 0.612 396 A N 0.602 123.528 122.820 0.177 0.000 2.409 396 A HA 0.657 4.977 4.320 -0.000 0.000 0.246 396 A C -1.217 176.325 177.584 -0.070 0.000 1.099 396 A CA -0.015 52.004 52.037 -0.030 0.000 0.789 396 A CB -0.004 18.828 19.000 -0.280 0.000 1.053 396 A HN 0.813 nan 8.150 nan 0.000 0.503 397 P HA 0.265 nan 4.420 nan 0.000 0.218 397 P C -0.770 176.248 177.300 -0.470 0.000 1.793 397 P CA 0.167 63.004 63.100 -0.439 0.000 0.941 397 P CB -0.566 30.682 31.700 -0.753 0.000 1.919 398 C N 2.498 121.620 119.300 -0.298 0.000 3.046 398 C HA 0.568 5.028 4.460 -0.000 0.000 0.388 398 C C -1.088 173.870 174.990 -0.054 0.000 1.041 398 C CA -0.264 58.635 59.018 -0.199 0.000 1.241 398 C CB 0.362 27.901 27.740 -0.336 0.000 1.638 398 C HN 0.596 nan 8.230 nan 0.000 0.539 399 R N 4.061 124.562 120.500 0.002 0.000 1.124 399 R HA -0.089 4.251 4.340 -0.000 0.000 0.425 399 R C 0.532 176.855 176.300 0.038 0.000 1.336 399 R CA 0.624 56.739 56.100 0.025 0.000 0.984 399 R CB -1.375 28.938 30.300 0.021 0.000 3.079 399 R HN 0.879 nan 8.270 nan 0.000 0.509 400 S N 1.712 117.435 115.700 0.039 0.000 2.555 400 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 400 S C 1.619 176.240 174.600 0.035 0.000 0.978 400 S CA 0.986 59.212 58.200 0.044 0.000 0.934 400 S CB -0.021 63.204 63.200 0.041 0.000 0.766 400 S HN 0.695 nan 8.310 nan 0.000 0.533 401 E N 1.643 121.859 120.200 0.028 0.000 2.409 401 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 401 E C 1.363 177.973 176.600 0.015 0.000 1.024 401 E CA 0.612 57.024 56.400 0.019 0.000 0.861 401 E CB -0.046 29.662 29.700 0.014 0.000 0.788 401 E HN 0.331 nan 8.360 nan 0.000 0.521 402 R N 0.333 120.851 120.500 0.031 0.000 2.062 402 R HA 0.163 4.503 4.340 -0.000 0.000 0.218 402 R C 2.462 178.759 176.300 -0.006 0.000 1.161 402 R CA 0.205 56.309 56.100 0.008 0.000 0.994 402 R CB -0.915 29.459 30.300 0.124 0.000 0.888 402 R HN 0.171 nan 8.270 nan 0.000 0.442 403 L N 1.503 122.805 121.223 0.131 0.000 2.187 403 L HA -0.021 4.319 4.340 -0.000 0.000 0.213 403 L C 2.386 179.323 176.870 0.112 0.000 1.100 403 L CA 1.697 56.660 54.840 0.204 0.000 0.765 403 L CB -1.632 40.516 42.059 0.148 0.000 0.904 403 L HN 0.150 nan 8.230 nan 0.000 0.437 404 A N -0.194 122.653 122.820 0.043 0.000 1.940 404 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 404 A C 2.372 179.956 177.584 -0.001 0.000 1.176 404 A CA 1.675 53.729 52.037 0.029 0.000 0.631 404 A CB -0.282 18.729 19.000 0.018 0.000 0.814 404 A HN 0.251 nan 8.150 nan 0.000 0.446 405 K N -1.094 119.256 120.400 -0.082 0.000 2.062 405 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 405 K C 1.680 178.217 176.600 -0.105 0.000 1.051 405 K CA 1.436 57.628 56.287 -0.158 0.000 0.941 405 K CB -0.561 31.751 32.500 -0.314 0.000 0.719 405 K HN 0.568 nan 8.250 nan 0.000 0.440 406 Y N 1.438 121.791 120.300 0.088 0.000 2.200 406 Y HA -0.133 4.416 4.550 -0.000 0.000 0.290 406 Y C 1.853 177.863 175.900 0.184 0.000 1.137 406 Y CA 0.928 59.152 58.100 0.207 0.000 1.163 406 Y CB -0.583 38.044 38.460 0.277 0.000 0.988 406 Y HN 0.118 nan 8.280 nan 0.000 0.518 407 N N 0.023 118.877 118.700 0.256 0.000 2.166 407 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 407 N C 1.887 177.450 175.510 0.088 0.000 1.019 407 N CA 1.344 54.492 53.050 0.162 0.000 0.856 407 N CB -0.480 38.075 38.487 0.113 0.000 0.993 407 N HN 0.358 nan 8.380 nan 0.000 0.426 408 Q N 0.916 120.739 119.800 0.039 0.000 2.124 408 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 408 Q C 1.987 177.934 176.000 -0.089 0.000 0.977 408 Q CA 1.076 56.870 55.803 -0.015 0.000 0.850 408 Q CB -0.337 28.386 28.738 -0.026 0.000 0.901 408 Q HN 0.373 nan 8.270 nan 0.000 0.429 409 L N -0.646 120.477 121.223 -0.167 0.000 2.083 409 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 409 L C 2.453 179.128 176.870 -0.326 0.000 1.083 409 L CA 1.108 55.681 54.840 -0.446 0.000 0.752 409 L CB -0.368 41.096 42.059 -0.993 0.000 0.899 409 L HN 0.352 nan 8.230 nan 0.000 0.433 410 M N -0.999 118.600 119.600 -0.002 0.000 2.159 410 M HA -0.191 4.288 4.480 -0.000 0.000 0.263 410 M C 2.404 178.720 176.300 0.026 0.000 1.063 410 M CA 1.639 57.014 55.300 0.124 0.000 1.110 410 M CB -0.339 32.375 32.600 0.191 0.000 1.374 410 M HN 0.170 nan 8.290 nan 0.000 0.411 411 R N 0.259 120.760 120.500 0.003 0.000 2.092 411 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 411 R C 2.039 178.320 176.300 -0.031 0.000 1.119 411 R CA 1.124 57.226 56.100 0.003 0.000 0.970 411 R CB -0.361 29.951 30.300 0.020 0.000 0.864 411 R HN 0.380 nan 8.270 nan 0.000 0.440 412 I N 0.716 121.221 120.570 -0.109 0.000 2.226 412 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 412 I C 2.592 178.574 176.117 -0.224 0.000 1.100 412 I CA 1.324 62.480 61.300 -0.240 0.000 1.374 412 I CB -0.301 37.435 38.000 -0.439 0.000 1.057 412 I HN 0.260 nan 8.210 nan 0.000 0.413 413 E N 1.209 121.312 120.200 -0.162 0.000 2.085 413 E HA -0.304 4.045 4.350 -0.000 0.000 0.194 413 E C 2.130 178.712 176.600 -0.031 0.000 0.994 413 E CA 1.524 57.877 56.400 -0.078 0.000 0.801 413 E CB -0.043 29.658 29.700 0.003 0.000 0.743 413 E HN 0.441 nan 8.360 nan 0.000 0.453 414 E N 0.320 120.513 120.200 -0.011 0.000 2.077 414 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 414 E C 2.057 178.667 176.600 0.017 0.000 0.989 414 E CA 1.238 57.644 56.400 0.010 0.000 0.800 414 E CB -0.039 29.673 29.700 0.020 0.000 0.746 414 E HN 0.323 nan 8.360 nan 0.000 0.452 415 E N 0.123 120.335 120.200 0.018 0.000 2.150 415 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 415 E C 2.143 178.784 176.600 0.068 0.000 0.985 415 E CA 0.607 57.045 56.400 0.063 0.000 0.814 415 E CB 0.053 29.833 29.700 0.133 0.000 0.752 415 E HN 0.305 nan 8.360 nan 0.000 0.466 416 L N -0.226 121.010 121.223 0.022 0.000 2.313 416 L HA 0.059 4.399 4.340 -0.000 0.000 0.214 416 L C 1.569 178.461 176.870 0.038 0.000 1.119 416 L CA 0.402 55.264 54.840 0.036 0.000 0.809 416 L CB -0.520 41.529 42.059 -0.017 0.000 0.933 416 L HN 0.338 nan 8.230 nan 0.000 0.449 417 G N 0.590 109.406 108.800 0.026 0.000 2.574 417 G HA2 -0.517 3.443 3.960 -0.000 0.000 0.286 417 G HA3 -0.517 3.443 3.960 -0.000 0.000 0.286 417 G C 0.621 175.535 174.900 0.024 0.000 1.212 417 G CA 0.538 45.654 45.100 0.026 0.000 0.979 417 G HN 0.313 nan 8.290 nan 0.000 0.557 418 D N 0.436 120.851 120.400 0.025 0.000 2.351 418 D HA 0.166 4.806 4.640 -0.000 0.000 0.216 418 D C 2.036 178.350 176.300 0.022 0.000 0.968 418 D CA 2.129 56.142 54.000 0.021 0.000 0.899 418 D CB -0.560 40.254 40.800 0.022 0.000 0.907 418 D HN 0.878 nan 8.370 nan 0.000 0.514 419 E N -0.289 119.933 120.200 0.036 0.000 2.478 419 E HA 0.395 4.745 4.350 -0.000 0.000 0.194 419 E C 1.200 177.819 176.600 0.032 0.000 1.045 419 E CA 0.310 56.742 56.400 0.052 0.000 0.868 419 E CB 0.377 30.137 29.700 0.100 0.000 0.885 419 E HN 0.523 nan 8.360 nan 0.000 0.505 420 A N 2.063 124.894 122.820 0.019 0.000 2.492 420 A HA 0.271 4.591 4.320 -0.000 0.000 0.254 420 A C -0.110 177.478 177.584 0.006 0.000 1.091 420 A CA -0.223 51.825 52.037 0.018 0.000 0.768 420 A CB 0.236 19.248 19.000 0.020 0.000 1.028 420 A HN -0.041 nan 8.150 nan 0.000 0.498 421 R N 1.677 122.183 120.500 0.009 0.000 2.476 421 R HA 0.381 4.721 4.340 -0.000 0.000 0.305 421 R C -1.530 174.854 176.300 0.141 0.000 0.965 421 R CA -0.693 55.409 56.100 0.005 0.000 0.867 421 R CB 1.175 31.385 30.300 -0.151 0.000 1.176 421 R HN 0.668 nan 8.270 nan 0.000 0.447 422 F N 1.702 121.662 119.950 0.016 0.000 2.408 422 F HA 0.411 4.938 4.527 -0.000 0.000 0.344 422 F C 1.041 176.876 175.800 0.058 0.000 1.112 422 F CA -0.647 57.385 58.000 0.053 0.000 1.096 422 F CB 1.543 40.573 39.000 0.050 0.000 1.129 422 F HN 0.708 nan 8.300 nan 0.000 0.486 423 A N 4.772 127.255 122.820 -0.561 0.000 1.969 423 A HA 0.272 4.592 4.320 -0.000 0.000 0.218 423 A C 1.875 179.193 177.584 -0.444 0.000 1.169 423 A CA 1.322 53.129 52.037 -0.383 0.000 0.635 423 A CB -1.537 17.316 19.000 -0.246 0.000 0.810 423 A HN 1.664 nan 8.150 nan 0.000 0.445 424 G N -0.878 107.322 108.800 -1.000 0.000 2.611 424 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.301 424 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.301 424 G C 0.713 175.512 174.900 -0.168 0.000 1.233 424 G CA 0.599 45.417 45.100 -0.469 0.000 0.993 424 G HN 0.599 nan 8.290 nan 0.000 0.553 425 H N 1.805 120.920 119.070 0.076 0.000 2.561 425 H HA 0.023 4.579 4.556 -0.000 0.000 0.278 425 H C 1.704 177.093 175.328 0.101 0.000 1.014 425 H CA 1.164 57.310 56.048 0.165 0.000 1.211 425 H CB -0.012 29.811 29.762 0.103 0.000 1.365 425 H HN 0.303 nan 8.280 nan 0.000 0.594 426 N N 1.260 120.029 118.700 0.114 0.000 2.327 426 N HA -0.024 4.716 4.740 -0.000 0.000 0.231 426 N C 1.191 176.673 175.510 -0.047 0.000 1.130 426 N CA -0.143 52.904 53.050 -0.003 0.000 0.845 426 N CB -0.222 38.272 38.487 0.010 0.000 1.073 426 N HN 0.371 nan 8.380 nan 0.000 0.496 427 F N 0.839 120.732 119.950 -0.095 0.000 2.202 427 F HA -0.038 4.489 4.527 -0.000 0.000 0.301 427 F C 1.961 177.734 175.800 -0.046 0.000 1.082 427 F CA 0.850 58.787 58.000 -0.106 0.000 1.313 427 F CB -0.341 38.584 39.000 -0.125 0.000 1.024 427 F HN -0.109 nan 8.300 nan 0.000 0.495 428 R N 0.916 120.993 120.500 -0.706 0.000 2.148 428 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 428 R C 0.095 176.289 176.300 -0.176 0.000 1.088 428 R CA 1.186 57.021 56.100 -0.442 0.000 0.985 428 R CB -0.529 29.445 30.300 -0.544 0.000 0.880 428 R HN 0.489 nan 8.270 nan 0.000 0.451 429 N N -0.451 118.162 118.700 -0.145 0.000 2.687 429 N HA 0.091 4.831 4.740 -0.000 0.000 0.275 429 N C -2.476 173.018 175.510 -0.027 0.000 1.789 429 N CA -1.506 51.506 53.050 -0.062 0.000 0.806 429 N CB 1.040 39.490 38.487 -0.061 0.000 1.256 429 N HN -0.079 nan 8.380 nan 0.000 0.500 430 P HA -0.047 nan 4.420 nan 0.000 0.242 430 P C 1.018 178.347 177.300 0.049 0.000 1.197 430 P CA 0.493 63.603 63.100 0.017 0.000 0.765 430 P CB 0.190 31.900 31.700 0.018 0.000 0.936 431 S N 0.150 115.868 115.700 0.030 0.000 2.469 431 S HA -0.108 4.362 4.470 -0.000 0.000 0.238 431 S C 1.896 176.526 174.600 0.050 0.000 0.998 431 S CA 1.137 59.355 58.200 0.031 0.000 0.957 431 S CB -1.768 61.434 63.200 0.003 0.000 0.764 431 S HN 0.153 nan 8.310 nan 0.000 0.514 432 V N -0.712 119.238 119.914 0.061 0.000 2.913 432 V HA 0.258 4.378 4.120 -0.000 0.000 0.260 432 V C 0.829 177.040 176.094 0.195 0.000 1.098 432 V CA 0.517 62.874 62.300 0.095 0.000 1.121 432 V CB -1.178 30.691 31.823 0.077 0.000 0.714 432 V HN 0.495 nan 8.190 nan 0.000 0.487 433 L N 1.892 123.227 121.223 0.186 0.000 2.281 433 L HA 0.420 4.760 4.340 -0.000 0.000 0.285 433 L C 0.476 177.539 176.870 0.321 0.000 1.074 433 L CA -0.245 54.729 54.840 0.224 0.000 0.817 433 L CB 0.289 42.422 42.059 0.123 0.000 1.168 433 L HN 0.342 nan 8.230 nan 0.000 0.434 434 H N 2.782 121.901 119.070 0.080 0.000 2.615 434 H HA 0.315 4.871 4.556 -0.000 0.000 0.363 434 H C -0.519 174.825 175.328 0.026 0.000 1.148 434 H CA -0.530 55.588 56.048 0.117 0.000 1.401 434 H CB 1.228 31.027 29.762 0.061 0.000 1.461 434 H HN 0.570 nan 8.280 nan 0.000 0.588 435 H N 0.000 119.148 119.070 0.131 0.000 2.539 435 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 435 H CA 0.000 56.095 56.048 0.078 0.000 1.023 435 H CB 0.000 29.789 29.762 0.045 0.000 1.292 435 H HN 0.000 nan 8.280 nan 0.000 0.496