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 2wao_1_A DATA FIRST_RESID 10 DATA SEQUENCE GILYNGRFDF SDPNGPKCAW SGSNVELNFY GTEASVTIKS GGENWFQAIV DATA SEQUENCE DGNPLPPFSV NATTSTVKLV SGLAEGAHHL VLWKRTEASL GEVQFLGFDF DATA SEQUENCE GSGKLLAAPK PLERKIEFIG DSITCAYGNE GTSKEQSFTP KNENSYMSYA DATA SEQUENCE AITARNLNAS ANMIAWSGIG LTMNYGGAPG PLIMDRYPYT LPYSGVRWDF DATA SEQUENCE SKYVPQVVVI NLGTNDFSTS FADKTKFVTA YKNLISEVRR NYPDAHIFCC DATA SEQUENCE VGPMLWGTGL DLCRSYVTEV VNDCNRSGDL KVYFVEFPQQ DGSTGYGEDW DATA SEQUENCE HPSIATHQLM AERLTAEIKN KLGWL 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.926 3.960 -0.057 0.000 0.244 10 G C 0.000 174.872 174.900 -0.047 0.000 0.946 10 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 11 I N 2.051 122.585 120.570 -0.060 0.000 2.569 11 I HA 0.437 4.573 4.170 -0.057 0.000 0.290 11 I C -0.786 175.164 176.117 -0.279 0.000 1.088 11 I CA -0.801 60.359 61.300 -0.233 0.000 1.047 11 I CB 2.477 40.279 38.000 -0.330 0.000 1.237 11 I HN -0.133 nan 8.210 nan 0.000 0.421 12 L N 5.989 127.026 121.223 -0.310 0.000 2.275 12 L HA 0.361 4.667 4.340 -0.057 0.000 0.288 12 L C -1.231 175.403 176.870 -0.393 0.000 1.046 12 L CA -0.582 54.137 54.840 -0.202 0.000 0.805 12 L CB 0.605 42.629 42.059 -0.059 0.000 1.193 12 L HN 0.457 nan 8.230 nan 0.000 0.426 13 Y N 2.446 122.672 120.300 -0.124 0.000 2.593 13 Y HA 0.246 4.764 4.550 -0.052 0.000 0.331 13 Y C 0.176 176.014 175.900 -0.104 0.000 0.986 13 Y CA -0.790 57.037 58.100 -0.455 0.000 1.262 13 Y CB 0.496 38.498 38.460 -0.763 0.000 1.098 13 Y HN 0.476 nan 8.280 nan 0.000 0.506 14 N N 3.321 122.128 118.700 0.179 0.000 2.521 14 N HA 0.531 5.237 4.740 -0.057 0.000 0.236 14 N C 0.274 175.987 175.510 0.338 0.000 1.067 14 N CA 0.051 53.255 53.050 0.255 0.000 0.939 14 N CB 1.283 39.877 38.487 0.177 0.000 1.201 14 N HN 0.927 nan 8.380 nan 0.000 0.511 15 G N 0.796 109.765 108.800 0.281 0.000 2.356 15 G HA2 0.015 3.941 3.960 -0.057 0.000 0.288 15 G HA3 0.015 3.941 3.960 -0.057 0.000 0.288 15 G C -1.347 173.557 174.900 0.007 0.000 1.302 15 G CA -1.065 44.069 45.100 0.057 0.000 0.887 15 G HN 0.394 nan 8.290 nan 0.000 0.521 16 R N 0.000 120.295 120.500 -0.342 0.000 2.248 16 R HA 0.479 4.785 4.340 -0.057 0.000 0.337 16 R C -0.936 175.265 176.300 -0.165 0.000 1.106 16 R CA 0.079 55.865 56.100 -0.523 0.000 0.959 16 R CB 0.174 29.951 30.300 -0.873 0.000 1.075 16 R HN 0.267 nan 8.270 nan 0.000 0.480 17 F N 0.611 120.612 119.950 0.085 0.000 2.492 17 F HA 0.176 4.668 4.527 -0.058 0.000 0.327 17 F C 0.498 176.188 175.800 -0.184 0.000 1.079 17 F CA -0.940 56.964 58.000 -0.161 0.000 0.967 17 F CB 1.742 40.449 39.000 -0.487 0.000 1.169 17 F HN 0.346 nan 8.300 nan 0.000 0.472 18 D N 1.681 122.004 120.400 -0.130 0.000 2.233 18 D HA 0.273 4.879 4.640 -0.057 0.000 0.240 18 D C -0.486 175.661 176.300 -0.255 0.000 1.074 18 D CA -0.172 53.790 54.000 -0.065 0.000 0.838 18 D CB 0.582 41.387 40.800 0.008 0.000 1.124 18 D HN 0.299 nan 8.370 nan 0.000 0.475 19 F N 1.607 121.623 119.950 0.110 0.000 2.647 19 F HA 0.105 4.597 4.527 -0.059 0.000 0.300 19 F C 2.261 178.086 175.800 0.042 0.000 1.106 19 F CA -0.221 57.808 58.000 0.049 0.000 1.313 19 F CB 0.125 39.136 39.000 0.018 0.000 1.007 19 F HN 0.388 nan 8.300 nan 0.000 0.536 20 S N -1.715 114.080 115.700 0.159 0.000 2.428 20 S HA -0.123 4.313 4.470 -0.057 0.000 0.230 20 S C 0.718 175.371 174.600 0.088 0.000 1.014 20 S CA 0.548 58.818 58.200 0.117 0.000 0.957 20 S CB -0.199 63.055 63.200 0.091 0.000 0.784 20 S HN 0.239 nan 8.310 nan 0.000 0.499 21 D N 2.826 123.271 120.400 0.075 0.000 2.313 21 D HA 0.316 4.922 4.640 -0.057 0.000 0.239 21 D C -1.507 174.836 176.300 0.072 0.000 1.142 21 D CA -2.465 51.569 54.000 0.057 0.000 0.847 21 D CB 1.772 42.593 40.800 0.034 0.000 1.082 21 D HN 0.055 nan 8.370 nan 0.000 0.480 22 P HA -0.096 nan 4.420 nan 0.000 0.225 22 P C 0.564 177.904 177.300 0.067 0.000 1.148 22 P CA 0.761 63.904 63.100 0.071 0.000 0.779 22 P CB 0.336 32.069 31.700 0.055 0.000 0.780 23 N N -0.390 118.340 118.700 0.051 0.000 2.381 23 N HA 0.067 4.773 4.740 -0.057 0.000 0.182 23 N C 0.791 176.337 175.510 0.060 0.000 1.025 23 N CA 0.894 53.970 53.050 0.044 0.000 0.888 23 N CB -0.062 38.437 38.487 0.021 0.000 0.965 23 N HN 0.206 nan 8.380 nan 0.000 0.438 24 G N -0.387 108.457 108.800 0.073 0.000 2.368 24 G HA2 0.114 4.040 3.960 -0.057 0.000 0.301 24 G HA3 0.114 4.040 3.960 -0.057 0.000 0.301 24 G C -3.265 171.679 174.900 0.074 0.000 1.640 24 G CA -1.075 44.087 45.100 0.103 0.000 0.941 24 G HN -0.263 nan 8.290 nan 0.000 0.695 25 P HA 0.310 nan 4.420 nan 0.000 0.269 25 P C -0.467 176.887 177.300 0.091 0.000 1.209 25 P CA 0.113 63.155 63.100 -0.097 0.000 0.776 25 P CB 0.688 32.130 31.700 -0.430 0.000 0.876 26 K N 1.467 121.862 120.400 -0.008 0.000 2.259 26 K HA 0.691 4.977 4.320 -0.057 0.000 0.249 26 K C -0.572 175.936 176.600 -0.153 0.000 0.942 26 K CA -0.614 55.646 56.287 -0.046 0.000 0.816 26 K CB 1.448 33.903 32.500 -0.075 0.000 1.155 26 K HN 0.656 nan 8.250 nan 0.000 0.428 27 C N -1.576 117.571 119.300 -0.255 0.000 3.318 27 C HA 0.893 5.319 4.460 -0.057 0.000 0.322 27 C C 0.360 175.148 174.990 -0.337 0.000 1.398 27 C CA -0.364 58.370 59.018 -0.473 0.000 1.339 27 C CB 0.978 28.125 27.740 -0.988 0.000 1.668 27 C HN 0.885 nan 8.230 nan 0.000 0.462 28 A N -0.938 121.649 122.820 -0.387 0.000 1.757 28 A HA 0.469 4.755 4.320 -0.057 0.000 0.205 28 A C -0.037 177.303 177.584 -0.405 0.000 1.791 28 A CA -0.207 51.571 52.037 -0.432 0.000 1.282 28 A CB -0.481 18.157 19.000 -0.603 0.000 1.297 28 A HN 0.900 nan 8.150 nan 0.000 0.422 29 W N 2.435 123.597 121.300 -0.231 0.000 2.158 29 W HA 0.440 5.064 4.660 -0.059 0.000 0.339 29 W C 0.631 177.020 176.519 -0.217 0.000 1.294 29 W CA 0.163 57.392 57.345 -0.193 0.000 1.231 29 W CB 0.381 29.728 29.460 -0.189 0.000 1.143 29 W HN 0.179 nan 8.180 nan 0.000 0.571 30 S N 1.970 117.739 115.700 0.114 0.000 2.599 30 S HA 0.217 4.653 4.470 -0.057 0.000 0.303 30 S C 1.197 175.722 174.600 -0.124 0.000 1.267 30 S CA 1.231 59.430 58.200 -0.002 0.000 1.055 30 S CB 0.018 63.258 63.200 0.067 0.000 0.790 30 S HN 1.121 nan 8.310 nan 0.000 0.500 31 G N 2.595 111.198 108.800 -0.329 0.000 2.184 31 G HA2 -0.305 3.621 3.960 -0.057 0.000 0.264 31 G HA3 -0.305 3.621 3.960 -0.057 0.000 0.264 31 G C 0.227 174.553 174.900 -0.958 0.000 0.975 31 G CA 0.198 44.764 45.100 -0.890 0.000 0.642 31 G HN 0.812 nan 8.290 nan 0.000 0.536 32 S N 0.668 116.089 115.700 -0.465 0.000 2.573 32 S HA 0.389 4.825 4.470 -0.057 0.000 0.297 32 S C 0.402 174.889 174.600 -0.189 0.000 1.280 32 S CA 0.874 58.924 58.200 -0.250 0.000 1.061 32 S CB 0.508 63.559 63.200 -0.248 0.000 0.812 32 S HN 1.265 nan 8.310 nan 0.000 0.500 33 N N -0.439 118.300 118.700 0.066 0.000 2.484 33 N HA 0.581 5.286 4.740 -0.057 0.000 0.269 33 N C -1.776 173.815 175.510 0.136 0.000 1.237 33 N CA -0.982 52.129 53.050 0.101 0.000 0.838 33 N CB 1.086 39.620 38.487 0.078 0.000 1.593 33 N HN 0.246 nan 8.380 nan 0.000 0.485 34 V N 0.090 119.999 119.914 -0.010 0.000 2.459 34 V HA 0.537 4.623 4.120 -0.057 0.000 0.295 34 V C -0.381 175.619 176.094 -0.157 0.000 1.029 34 V CA -0.507 61.650 62.300 -0.239 0.000 0.874 34 V CB 1.207 32.803 31.823 -0.379 0.000 0.985 34 V HN 0.862 nan 8.190 nan 0.000 0.438 35 E N 4.707 124.774 120.200 -0.221 0.000 2.256 35 E HA 0.744 5.060 4.350 -0.057 0.000 0.268 35 E C -1.830 174.651 176.600 -0.198 0.000 0.877 35 E CA -0.677 55.636 56.400 -0.145 0.000 0.757 35 E CB 2.167 31.871 29.700 0.006 0.000 1.183 35 E HN 0.615 nan 8.360 nan 0.000 0.418 36 L N 1.224 122.330 121.223 -0.195 0.000 2.671 36 L HA 0.635 4.941 4.340 -0.057 0.000 0.259 36 L C -1.509 175.334 176.870 -0.044 0.000 1.021 36 L CA -0.950 53.800 54.840 -0.151 0.000 0.871 36 L CB 1.569 43.459 42.059 -0.281 0.000 1.472 36 L HN 0.323 nan 8.230 nan 0.000 0.410 37 N N 0.943 119.631 118.700 -0.021 0.000 2.399 37 N HA 0.749 5.455 4.740 -0.057 0.000 0.295 37 N C -1.391 174.071 175.510 -0.079 0.000 1.048 37 N CA -0.076 52.963 53.050 -0.018 0.000 0.886 37 N CB 2.026 40.498 38.487 -0.025 0.000 1.185 37 N HN 0.740 nan 8.380 nan 0.000 0.487 38 F N -0.358 119.437 119.950 -0.257 0.000 2.613 38 F HA 0.553 4.946 4.527 -0.224 0.000 0.314 38 F C -1.370 174.326 175.800 -0.174 0.000 1.075 38 F CA -1.282 56.448 58.000 -0.450 0.000 0.945 38 F CB 1.155 39.558 39.000 -0.995 0.000 1.310 38 F HN 0.304 nan 8.300 nan 0.000 0.467 39 Y N 1.643 121.851 120.300 -0.154 0.000 2.331 39 Y HA 0.722 5.258 4.550 -0.024 0.000 0.338 39 Y C 0.134 176.121 175.900 0.145 0.000 0.992 39 Y CA 0.397 58.430 58.100 -0.111 0.000 1.121 39 Y CB 1.254 39.661 38.460 -0.087 0.000 1.184 39 Y HN 1.145 nan 8.280 nan 0.000 0.469 40 G N 2.205 110.897 108.800 -0.179 0.000 2.373 40 G HA2 0.075 4.000 3.960 -0.057 0.000 0.250 40 G HA3 0.075 4.000 3.960 -0.057 0.000 0.250 40 G C -0.031 174.975 174.900 0.177 0.000 1.304 40 G CA -0.039 45.142 45.100 0.135 0.000 0.948 40 G HN 0.863 nan 8.290 nan 0.000 0.474 41 T N -2.238 112.461 114.554 0.242 0.000 2.975 41 T HA 0.527 4.843 4.350 -0.057 0.000 0.261 41 T C 0.376 175.169 174.700 0.155 0.000 0.984 41 T CA 1.228 63.417 62.100 0.149 0.000 0.911 41 T CB 0.189 69.109 68.868 0.086 0.000 1.127 41 T HN 1.192 nan 8.240 nan 0.000 0.514 42 E N 0.170 120.513 120.200 0.239 0.000 2.430 42 E HA 0.725 5.041 4.350 -0.057 0.000 0.279 42 E C -1.758 174.807 176.600 -0.058 0.000 1.003 42 E CA -1.621 54.831 56.400 0.087 0.000 0.801 42 E CB 1.669 31.384 29.700 0.026 0.000 1.313 42 E HN 0.238 nan 8.360 nan 0.000 0.459 43 A N 0.833 123.533 122.820 -0.201 0.000 2.520 43 A HA 0.708 4.994 4.320 -0.057 0.000 0.298 43 A C -0.982 176.446 177.584 -0.260 0.000 1.051 43 A CA -0.164 51.658 52.037 -0.359 0.000 0.690 43 A CB 1.962 20.617 19.000 -0.576 0.000 1.281 43 A HN 0.808 nan 8.150 nan 0.000 0.402 44 S N 0.595 116.105 115.700 -0.317 0.000 2.632 44 S HA 0.870 5.306 4.470 -0.057 0.000 0.289 44 S C -1.373 173.030 174.600 -0.328 0.000 1.115 44 S CA -0.361 57.674 58.200 -0.275 0.000 0.889 44 S CB 1.736 64.790 63.200 -0.243 0.000 1.116 44 S HN 2.175 nan 8.310 nan 0.000 0.486 45 V N 1.337 121.032 119.914 -0.364 0.000 2.971 45 V HA 0.715 4.801 4.120 -0.057 0.000 0.309 45 V C -1.062 174.809 176.094 -0.371 0.000 1.130 45 V CA -0.263 61.717 62.300 -0.534 0.000 0.964 45 V CB 2.370 33.775 31.823 -0.696 0.000 1.029 45 V HN 1.124 nan 8.190 nan 0.000 0.427 46 T N 7.215 121.566 114.554 -0.338 0.000 2.767 46 T HA 0.667 4.983 4.350 -0.057 0.000 0.284 46 T C -0.467 174.097 174.700 -0.227 0.000 0.973 46 T CA 0.015 61.973 62.100 -0.237 0.000 0.996 46 T CB 0.718 69.481 68.868 -0.175 0.000 0.927 46 T HN 0.490 nan 8.240 nan 0.000 0.456 47 I N 2.879 123.307 120.570 -0.236 0.000 2.498 47 I HA 0.430 4.566 4.170 -0.057 0.000 0.290 47 I C -0.055 175.925 176.117 -0.229 0.000 1.032 47 I CA -0.868 60.249 61.300 -0.303 0.000 1.073 47 I CB 2.107 39.852 38.000 -0.425 0.000 1.251 47 I HN 0.347 nan 8.210 nan 0.000 0.426 48 K N 4.407 124.669 120.400 -0.229 0.000 2.185 48 K HA 0.604 4.890 4.320 -0.057 0.000 0.269 48 K C -0.901 175.610 176.600 -0.149 0.000 0.987 48 K CA -0.272 55.920 56.287 -0.157 0.000 0.865 48 K CB 1.582 34.006 32.500 -0.126 0.000 1.090 48 K HN 0.562 nan 8.250 nan 0.000 0.450 49 S N 2.192 117.839 115.700 -0.089 0.000 2.557 49 S HA 0.414 4.850 4.470 -0.057 0.000 0.291 49 S C 0.655 175.225 174.600 -0.051 0.000 1.116 49 S CA -0.528 57.642 58.200 -0.051 0.000 0.992 49 S CB 1.496 64.706 63.200 0.016 0.000 1.028 49 S HN 0.812 nan 8.310 nan 0.000 0.484 50 G N 2.807 111.576 108.800 -0.051 0.000 2.448 50 G HA2 0.406 4.332 3.960 -0.057 0.000 0.218 50 G HA3 0.406 4.332 3.960 -0.057 0.000 0.218 50 G C 0.647 175.522 174.900 -0.042 0.000 1.135 50 G CA 0.573 45.645 45.100 -0.048 0.000 0.784 50 G HN 0.994 nan 8.290 nan 0.000 0.543 51 G N -0.940 107.840 108.800 -0.034 0.000 3.058 51 G HA2 0.463 4.389 3.960 -0.057 0.000 0.282 51 G HA3 0.463 4.389 3.960 -0.057 0.000 0.282 51 G C -1.103 173.783 174.900 -0.023 0.000 1.248 51 G CA -0.541 44.545 45.100 -0.024 0.000 0.822 51 G HN 0.071 nan 8.290 nan 0.000 0.579 52 E N 0.674 120.873 120.200 -0.002 0.000 1.861 52 E HA 0.203 4.518 4.350 -0.057 0.000 0.263 52 E C -0.511 176.094 176.600 0.009 0.000 1.137 52 E CA -0.147 56.256 56.400 0.004 0.000 0.944 52 E CB -0.492 29.254 29.700 0.075 0.000 1.092 52 E HN 0.342 nan 8.360 nan 0.000 0.420 53 N N 2.822 121.467 118.700 -0.091 0.000 2.456 53 N HA 0.362 5.068 4.740 -0.057 0.000 0.296 53 N C -1.503 173.750 175.510 -0.429 0.000 1.102 53 N CA -0.473 52.445 53.050 -0.220 0.000 0.924 53 N CB 0.844 39.151 38.487 -0.301 0.000 1.186 53 N HN 0.284 nan 8.380 nan 0.000 0.492 54 W N 1.551 122.471 121.300 -0.632 0.000 2.689 54 W HA 0.562 5.186 4.660 -0.060 0.000 0.340 54 W C -0.994 174.930 176.519 -0.991 0.000 1.060 54 W CA -0.325 56.673 57.345 -0.578 0.000 1.218 54 W CB 0.836 30.100 29.460 -0.327 0.000 1.410 54 W HN 0.315 nan 8.180 nan 0.000 0.528 55 F N 1.012 120.757 119.950 -0.342 0.000 2.603 55 F HA 0.508 5.002 4.527 -0.056 0.000 0.317 55 F C -0.209 175.397 175.800 -0.324 0.000 1.066 55 F CA -1.266 56.492 58.000 -0.404 0.000 0.941 55 F CB 2.125 40.678 39.000 -0.744 0.000 1.291 55 F HN 0.141 nan 8.300 nan 0.000 0.472 56 Q N 1.264 121.156 119.800 0.153 0.000 2.331 56 Q HA 0.781 5.087 4.340 -0.057 0.000 0.272 56 Q C -1.631 174.495 176.000 0.210 0.000 1.062 56 Q CA -0.936 54.948 55.803 0.135 0.000 0.806 56 Q CB 2.339 31.058 28.738 -0.033 0.000 1.312 56 Q HN 0.877 nan 8.270 nan 0.000 0.431 57 A N 3.839 126.807 122.820 0.247 0.000 2.301 57 A HA 0.637 4.923 4.320 -0.057 0.000 0.298 57 A C -0.895 176.726 177.584 0.061 0.000 1.185 57 A CA -0.410 51.742 52.037 0.191 0.000 0.830 57 A CB 0.264 19.396 19.000 0.220 0.000 1.112 57 A HN 0.642 nan 8.150 nan 0.000 0.508 58 I N 2.643 123.231 120.570 0.031 0.000 2.382 58 I HA 0.356 4.492 4.170 -0.057 0.000 0.285 58 I C -0.590 175.557 176.117 0.050 0.000 1.007 58 I CA -0.193 61.101 61.300 -0.010 0.000 1.142 58 I CB 1.916 39.876 38.000 -0.067 0.000 1.289 58 I HN 0.262 nan 8.210 nan 0.000 0.453 59 V N 5.398 125.352 119.914 0.067 0.000 2.378 59 V HA 0.339 4.425 4.120 -0.057 0.000 0.288 59 V C -0.332 175.825 176.094 0.105 0.000 1.016 59 V CA -0.709 61.649 62.300 0.097 0.000 0.840 59 V CB 1.354 33.236 31.823 0.098 0.000 0.994 59 V HN 0.815 nan 8.190 nan 0.000 0.431 60 D N 4.401 124.894 120.400 0.154 0.000 2.708 60 D HA -0.206 4.400 4.640 -0.057 0.000 0.236 60 D C 1.328 177.700 176.300 0.120 0.000 1.146 60 D CA 1.618 55.709 54.000 0.152 0.000 0.662 60 D CB -1.061 39.810 40.800 0.119 0.000 1.059 60 D HN 1.414 nan 8.370 nan 0.000 0.428 61 G N -0.354 108.536 108.800 0.151 0.000 2.179 61 G HA2 -0.358 3.568 3.960 -0.057 0.000 0.260 61 G HA3 -0.358 3.568 3.960 -0.057 0.000 0.260 61 G C 0.057 175.002 174.900 0.076 0.000 0.977 61 G CA 0.315 45.484 45.100 0.115 0.000 0.641 61 G HN 0.548 nan 8.290 nan 0.000 0.533 62 N N 1.865 120.600 118.700 0.058 0.000 2.444 62 N HA 0.527 5.233 4.740 -0.057 0.000 0.262 62 N C -2.998 172.513 175.510 0.003 0.000 0.974 62 N CA -1.600 51.467 53.050 0.030 0.000 0.933 62 N CB 1.880 40.383 38.487 0.028 0.000 1.137 62 N HN 0.045 nan 8.380 nan 0.000 0.498 63 P HA 0.094 nan 4.420 nan 0.000 0.276 63 P C -0.516 176.763 177.300 -0.034 0.000 1.243 63 P CA 0.090 63.132 63.100 -0.097 0.000 0.768 63 P CB 0.761 32.363 31.700 -0.163 0.000 0.856 64 L N 5.518 126.740 121.223 -0.002 0.000 2.387 64 L HA 0.491 4.797 4.340 -0.057 0.000 0.266 64 L C -2.033 174.880 176.870 0.072 0.000 1.059 64 L CA -2.677 52.189 54.840 0.043 0.000 0.801 64 L CB 0.528 42.629 42.059 0.070 0.000 1.223 64 L HN 0.133 nan 8.230 nan 0.000 0.456 65 P HA 0.051 nan 4.420 nan 0.000 0.264 65 P C -2.372 175.062 177.300 0.223 0.000 1.193 65 P CA -0.545 62.628 63.100 0.122 0.000 0.763 65 P CB -0.165 31.601 31.700 0.109 0.000 0.810 66 P HA 0.242 nan 4.420 nan 0.000 0.274 66 P C -0.940 176.648 177.300 0.480 0.000 1.246 66 P CA 0.029 63.324 63.100 0.325 0.000 0.795 66 P CB 0.449 32.323 31.700 0.291 0.000 1.006 67 F N -2.335 117.773 119.950 0.262 0.000 2.645 67 F HA 0.658 5.154 4.527 -0.053 0.000 0.310 67 F C -0.799 174.728 175.800 -0.456 0.000 1.102 67 F CA -1.120 56.824 58.000 -0.093 0.000 0.952 67 F CB 1.024 39.995 39.000 -0.048 0.000 1.326 67 F HN 0.332 nan 8.300 nan 0.000 0.456 68 S N 0.705 115.907 115.700 -0.830 0.000 2.578 68 S HA 0.881 5.316 4.470 -0.057 0.000 0.301 68 S C -1.323 173.135 174.600 -0.237 0.000 1.091 68 S CA -0.764 56.836 58.200 -1.000 0.000 1.032 68 S CB 1.825 64.057 63.200 -1.613 0.000 1.064 68 S HN 0.783 nan 8.310 nan 0.000 0.508 69 V N 2.581 122.446 119.914 -0.082 0.000 2.409 69 V HA 0.492 4.578 4.120 -0.057 0.000 0.290 69 V C -0.783 175.282 176.094 -0.049 0.000 1.017 69 V CA -0.684 61.619 62.300 0.004 0.000 0.841 69 V CB 1.244 33.119 31.823 0.087 0.000 1.003 69 V HN 0.952 nan 8.190 nan 0.000 0.426 70 N N 3.926 122.579 118.700 -0.079 0.000 2.558 70 N HA 0.532 5.238 4.740 -0.057 0.000 0.242 70 N C 0.393 175.875 175.510 -0.048 0.000 0.979 70 N CA 0.352 53.362 53.050 -0.067 0.000 0.931 70 N CB 1.388 39.831 38.487 -0.074 0.000 1.122 70 N HN 1.037 nan 8.380 nan 0.000 0.508 71 A N 1.872 124.667 122.820 -0.042 0.000 2.687 71 A HA -0.141 4.145 4.320 -0.057 0.000 0.299 71 A C 0.361 177.918 177.584 -0.046 0.000 1.497 71 A CA 1.639 53.651 52.037 -0.042 0.000 0.751 71 A CB -1.998 16.980 19.000 -0.036 0.000 1.048 71 A HN 0.740 nan 8.150 nan 0.000 0.464 72 T N -1.490 113.033 114.554 -0.051 0.000 2.693 72 T HA 0.643 4.959 4.350 -0.057 0.000 0.304 72 T C -0.660 173.999 174.700 -0.068 0.000 1.471 72 T CA 0.481 62.547 62.100 -0.056 0.000 0.993 72 T CB 1.586 70.421 68.868 -0.055 0.000 1.554 72 T HN 0.767 nan 8.240 nan 0.000 0.496 73 T N 2.334 116.845 114.554 -0.072 0.000 2.792 73 T HA 0.733 5.049 4.350 -0.057 0.000 0.280 73 T C -1.077 173.568 174.700 -0.092 0.000 0.990 73 T CA -0.476 61.571 62.100 -0.088 0.000 0.960 73 T CB 1.193 70.013 68.868 -0.081 0.000 0.939 73 T HN 0.533 nan 8.240 nan 0.000 0.439 74 S N 1.773 117.406 115.700 -0.111 0.000 2.549 74 S HA 0.572 5.008 4.470 -0.057 0.000 0.280 74 S C -0.355 174.154 174.600 -0.151 0.000 1.109 74 S CA -0.879 57.251 58.200 -0.118 0.000 0.905 74 S CB 1.889 65.024 63.200 -0.108 0.000 1.081 74 S HN 0.623 nan 8.310 nan 0.000 0.477 75 T N 2.227 116.690 114.554 -0.152 0.000 2.743 75 T HA 0.519 4.835 4.350 -0.057 0.000 0.293 75 T C -0.488 174.084 174.700 -0.212 0.000 0.945 75 T CA -0.347 61.643 62.100 -0.183 0.000 1.030 75 T CB 0.646 69.421 68.868 -0.156 0.000 0.912 75 T HN 0.352 nan 8.240 nan 0.000 0.483 76 V N 4.007 123.753 119.914 -0.279 0.000 2.487 76 V HA 0.408 4.494 4.120 -0.057 0.000 0.298 76 V C 0.074 175.956 176.094 -0.353 0.000 1.028 76 V CA -1.114 60.961 62.300 -0.375 0.000 0.860 76 V CB 1.860 33.318 31.823 -0.608 0.000 0.991 76 V HN 0.691 nan 8.190 nan 0.000 0.427 77 K N 4.372 124.592 120.400 -0.301 0.000 2.338 77 K HA 0.334 4.620 4.320 -0.057 0.000 0.290 77 K C 0.600 177.037 176.600 -0.272 0.000 1.069 77 K CA 0.184 56.325 56.287 -0.243 0.000 0.941 77 K CB 0.350 32.747 32.500 -0.172 0.000 1.023 77 K HN 0.617 nan 8.250 nan 0.000 0.477 78 L N 2.936 124.021 121.223 -0.229 0.000 2.072 78 L HA 0.073 4.379 4.340 -0.057 0.000 0.205 78 L C 0.636 177.458 176.870 -0.079 0.000 1.079 78 L CA 0.377 55.119 54.840 -0.163 0.000 0.752 78 L CB -0.027 42.000 42.059 -0.053 0.000 0.906 78 L HN 0.486 nan 8.230 nan 0.000 0.436 79 V N -1.287 118.586 119.914 -0.068 0.000 3.167 79 V HA 0.545 4.631 4.120 -0.057 0.000 0.293 79 V C -1.501 174.574 176.094 -0.032 0.000 1.379 79 V CA -0.249 62.035 62.300 -0.027 0.000 1.019 79 V CB 2.479 34.315 31.823 0.023 0.000 1.115 79 V HN 0.290 nan 8.190 nan 0.000 0.442 80 S N 2.433 118.119 115.700 -0.024 0.000 2.615 80 S HA 0.794 5.230 4.470 -0.057 0.000 0.269 80 S C 0.471 175.062 174.600 -0.015 0.000 1.161 80 S CA 0.087 58.277 58.200 -0.016 0.000 0.817 80 S CB 1.312 64.496 63.200 -0.026 0.000 1.131 80 S HN 2.684 nan 8.310 nan 0.000 0.467 81 G N 0.111 108.909 108.800 -0.005 0.000 2.153 81 G HA2 -0.200 3.725 3.960 -0.057 0.000 0.252 81 G HA3 -0.200 3.725 3.960 -0.057 0.000 0.252 81 G C -0.130 174.762 174.900 -0.013 0.000 0.994 81 G CA 0.390 45.488 45.100 -0.005 0.000 0.698 81 G HN 0.898 nan 8.290 nan 0.000 0.521 82 L N 0.370 121.573 121.223 -0.033 0.000 2.436 82 L HA 0.601 4.907 4.340 -0.057 0.000 0.265 82 L C 1.419 178.290 176.870 0.002 0.000 1.168 82 L CA -0.338 54.459 54.840 -0.071 0.000 0.815 82 L CB 0.722 42.601 42.059 -0.300 0.000 1.109 82 L HN 0.341 nan 8.230 nan 0.000 0.462 83 A N 1.981 124.823 122.820 0.036 0.000 2.548 83 A HA -0.005 4.281 4.320 -0.057 0.000 0.247 83 A C 0.402 178.036 177.584 0.084 0.000 1.067 83 A CA -0.073 51.996 52.037 0.053 0.000 0.757 83 A CB -0.190 18.837 19.000 0.044 0.000 0.996 83 A HN 0.794 nan 8.150 nan 0.000 0.504 84 E N 1.571 121.778 120.200 0.011 0.000 2.480 84 E HA 0.363 4.679 4.350 -0.057 0.000 0.258 84 E C 0.625 177.049 176.600 -0.292 0.000 0.984 84 E CA 0.949 57.295 56.400 -0.090 0.000 0.930 84 E CB 0.200 29.880 29.700 -0.033 0.000 0.936 84 E HN 1.013 nan 8.360 nan 0.000 0.466 85 G N 2.173 110.544 108.800 -0.716 0.000 2.317 85 G HA2 0.404 4.330 3.960 -0.057 0.000 0.293 85 G HA3 0.404 4.330 3.960 -0.057 0.000 0.293 85 G C -1.458 172.720 174.900 -1.205 0.000 1.287 85 G CA -0.395 44.160 45.100 -0.909 0.000 0.850 85 G HN 0.668 nan 8.290 nan 0.000 0.515 86 A N 0.151 122.507 122.820 -0.773 0.000 2.363 86 A HA 0.733 5.019 4.320 -0.057 0.000 0.270 86 A C -0.258 176.758 177.584 -0.946 0.000 1.121 86 A CA -0.166 51.499 52.037 -0.621 0.000 0.800 86 A CB 0.166 19.022 19.000 -0.239 0.000 1.052 86 A HN 0.739 nan 8.150 nan 0.000 0.493 87 H N 0.774 119.458 119.070 -0.644 0.000 2.821 87 H HA 0.335 4.994 4.556 0.171 0.000 0.373 87 H C -1.010 174.100 175.328 -0.364 0.000 1.165 87 H CA -0.449 55.245 56.048 -0.589 0.000 1.154 87 H CB 1.617 30.800 29.762 -0.965 0.000 1.765 87 H HN 0.869 nan 8.280 nan 0.000 0.549 88 H N 2.442 121.467 119.070 -0.075 0.000 2.467 88 H HA 0.309 4.832 4.556 -0.056 0.000 0.326 88 H C -1.252 174.148 175.328 0.120 0.000 1.094 88 H CA -0.811 55.241 56.048 0.007 0.000 1.253 88 H CB 1.439 31.202 29.762 0.002 0.000 1.439 88 H HN 0.283 nan 8.280 nan 0.000 0.479 89 L N 6.151 127.183 121.223 -0.318 0.000 2.385 89 L HA 0.385 4.691 4.340 -0.057 0.000 0.273 89 L C -1.663 175.026 176.870 -0.303 0.000 0.990 89 L CA -0.571 54.186 54.840 -0.139 0.000 0.821 89 L CB 1.631 43.774 42.059 0.140 0.000 1.279 89 L HN 0.365 nan 8.230 nan 0.000 0.412 90 V N 5.708 125.547 119.914 -0.125 0.000 2.448 90 V HA 0.491 4.577 4.120 -0.057 0.000 0.295 90 V C -0.740 175.443 176.094 0.149 0.000 1.025 90 V CA -0.578 61.737 62.300 0.025 0.000 0.859 90 V CB 1.671 33.585 31.823 0.152 0.000 0.988 90 V HN 0.680 nan 8.190 nan 0.000 0.431 91 L N 5.751 127.087 121.223 0.189 0.000 2.280 91 L HA 0.562 4.868 4.340 -0.057 0.000 0.287 91 L C -1.062 176.035 176.870 0.379 0.000 1.023 91 L CA -0.111 54.900 54.840 0.286 0.000 0.819 91 L CB 1.021 43.242 42.059 0.269 0.000 1.212 91 L HN 0.768 nan 8.230 nan 0.000 0.420 92 W N 6.550 127.990 121.300 0.234 0.000 2.475 92 W HA 0.362 4.985 4.660 -0.062 0.000 0.317 92 W C -0.761 175.910 176.519 0.253 0.000 1.046 92 W CA -0.955 56.526 57.345 0.226 0.000 1.215 92 W CB 1.608 31.153 29.460 0.140 0.000 1.335 92 W HN 0.612 nan 8.180 nan 0.000 0.471 93 K N 5.828 126.229 120.400 0.001 0.000 2.292 93 K HA 0.139 4.425 4.320 -0.057 0.000 0.290 93 K C 1.155 177.691 176.600 -0.106 0.000 1.083 93 K CA -0.068 56.151 56.287 -0.113 0.000 0.918 93 K CB 0.740 33.182 32.500 -0.096 0.000 1.089 93 K HN 0.572 nan 8.250 nan 0.000 0.473 94 R N 0.921 121.426 120.500 0.008 0.000 2.075 94 R HA -0.049 4.257 4.340 -0.057 0.000 0.232 94 R C 0.667 176.991 176.300 0.040 0.000 1.126 94 R CA 1.406 57.612 56.100 0.178 0.000 0.963 94 R CB -0.181 30.178 30.300 0.097 0.000 0.858 94 R HN 0.650 nan 8.270 nan 0.000 0.435 95 T N 0.075 114.575 114.554 -0.090 0.000 2.899 95 T HA 0.199 4.515 4.350 -0.057 0.000 0.284 95 T C 0.162 174.801 174.700 -0.102 0.000 1.004 95 T CA -1.033 61.023 62.100 -0.073 0.000 1.043 95 T CB 1.601 70.425 68.868 -0.073 0.000 1.013 95 T HN 0.229 nan 8.240 nan 0.000 0.518 96 E N 0.806 120.948 120.200 -0.096 0.000 2.351 96 E HA 0.516 4.832 4.350 -0.057 0.000 0.255 96 E C 1.362 177.775 176.600 -0.313 0.000 1.188 96 E CA -0.817 55.483 56.400 -0.167 0.000 0.940 96 E CB 0.614 30.198 29.700 -0.193 0.000 1.094 96 E HN 0.583 nan 8.360 nan 0.000 0.474 97 A N 1.180 123.737 122.820 -0.438 0.000 1.933 97 A HA -0.210 4.076 4.320 -0.057 0.000 0.218 97 A C 2.247 179.374 177.584 -0.762 0.000 1.175 97 A CA 1.969 53.625 52.037 -0.635 0.000 0.628 97 A CB -1.129 17.336 19.000 -0.891 0.000 0.814 97 A HN 0.706 nan 8.150 nan 0.000 0.444 98 S N -0.260 114.764 115.700 -1.126 0.000 2.469 98 S HA -0.017 4.419 4.470 -0.057 0.000 0.238 98 S C 1.457 175.934 174.600 -0.204 0.000 0.998 98 S CA 1.270 58.946 58.200 -0.873 0.000 0.957 98 S CB -0.552 62.005 63.200 -1.071 0.000 0.764 98 S HN 0.444 nan 8.310 nan 0.000 0.514 99 L N 1.273 122.371 121.223 -0.209 0.000 2.591 99 L HA 0.387 4.693 4.340 -0.057 0.000 0.228 99 L C 1.200 178.051 176.870 -0.032 0.000 1.133 99 L CA 0.282 55.083 54.840 -0.066 0.000 0.880 99 L CB -0.460 41.573 42.059 -0.043 0.000 1.033 99 L HN 0.635 nan 8.230 nan 0.000 0.450 100 G N -0.083 108.705 108.800 -0.019 0.000 2.375 100 G HA2 -0.080 3.846 3.960 -0.057 0.000 0.663 100 G HA3 -0.080 3.846 3.960 -0.057 0.000 0.663 100 G C -0.969 173.897 174.900 -0.057 0.000 1.391 100 G CA -0.996 44.118 45.100 0.023 0.000 0.949 100 G HN 0.061 nan 8.290 nan 0.000 0.646 101 E N -1.076 119.101 120.200 -0.038 0.000 2.390 101 E HA 0.506 4.822 4.350 -0.057 0.000 0.261 101 E C -0.047 176.486 176.600 -0.113 0.000 1.076 101 E CA -0.436 55.902 56.400 -0.102 0.000 0.905 101 E CB 1.868 31.521 29.700 -0.079 0.000 0.984 101 E HN 0.416 nan 8.360 nan 0.000 0.427 102 V N 1.989 121.808 119.914 -0.160 0.000 2.656 102 V HA 0.236 4.322 4.120 -0.057 0.000 0.307 102 V C -0.643 175.255 176.094 -0.327 0.000 1.051 102 V CA -0.707 61.460 62.300 -0.222 0.000 0.893 102 V CB 1.840 33.554 31.823 -0.181 0.000 0.999 102 V HN 0.611 nan 8.190 nan 0.000 0.426 103 Q N 2.744 122.323 119.800 -0.369 0.000 2.340 103 Q HA 0.584 4.890 4.340 -0.057 0.000 0.268 103 Q C -1.881 173.860 176.000 -0.432 0.000 1.031 103 Q CA -0.593 55.038 55.803 -0.286 0.000 0.804 103 Q CB 1.698 30.352 28.738 -0.140 0.000 1.286 103 Q HN 0.611 nan 8.270 nan 0.000 0.448 104 F N 4.457 124.434 119.950 0.045 0.000 2.404 104 F HA 0.264 4.757 4.527 -0.057 0.000 0.358 104 F C 0.526 176.317 175.800 -0.015 0.000 1.120 104 F CA -0.380 57.623 58.000 0.005 0.000 1.144 104 F CB 0.826 39.917 39.000 0.151 0.000 1.133 104 F HN 0.561 nan 8.300 nan 0.000 0.495 105 L N 3.084 124.322 121.223 0.024 0.000 2.640 105 L HA 0.469 4.775 4.340 -0.057 0.000 0.230 105 L C 0.736 177.601 176.870 -0.008 0.000 1.123 105 L CA -0.052 54.787 54.840 -0.000 0.000 0.900 105 L CB -0.277 41.749 42.059 -0.055 0.000 1.146 105 L HN 0.835 nan 8.230 nan 0.000 0.484 106 G N -0.738 108.031 108.800 -0.051 0.000 2.316 106 G HA2 0.079 4.004 3.960 -0.057 0.000 0.468 106 G HA3 0.079 4.004 3.960 -0.057 0.000 0.468 106 G C -1.328 173.419 174.900 -0.255 0.000 1.523 106 G CA -0.967 44.114 45.100 -0.033 0.000 0.972 106 G HN -0.181 nan 8.290 nan 0.000 0.667 107 F N 0.727 120.599 119.950 -0.131 0.000 2.483 107 F HA 0.716 5.200 4.527 -0.071 0.000 0.329 107 F C 0.443 175.931 175.800 -0.519 0.000 1.064 107 F CA -0.329 57.438 58.000 -0.388 0.000 0.986 107 F CB 2.234 40.932 39.000 -0.503 0.000 1.218 107 F HN 0.455 nan 8.300 nan 0.000 0.484 108 D N 1.159 121.229 120.400 -0.551 0.000 2.896 108 D HA 0.244 4.850 4.640 -0.057 0.000 0.241 108 D C -1.029 174.857 176.300 -0.689 0.000 1.188 108 D CA -0.278 53.430 54.000 -0.487 0.000 0.879 108 D CB 1.421 42.080 40.800 -0.235 0.000 1.553 108 D HN 0.345 nan 8.370 nan 0.000 0.515 109 F N 2.008 121.948 119.950 -0.016 0.000 2.708 109 F HA 0.306 4.777 4.527 -0.093 0.000 0.300 109 F C 1.629 177.443 175.800 0.024 0.000 1.118 109 F CA 0.189 58.165 58.000 -0.041 0.000 1.307 109 F CB 0.654 39.666 39.000 0.021 0.000 0.986 109 F HN 0.684 nan 8.300 nan 0.000 0.522 110 G N 1.476 110.331 108.800 0.092 0.000 2.591 110 G HA2 -0.416 3.510 3.960 -0.057 0.000 0.298 110 G HA3 -0.416 3.510 3.960 -0.057 0.000 0.298 110 G C 1.360 176.335 174.900 0.126 0.000 1.195 110 G CA 0.765 45.917 45.100 0.086 0.000 0.989 110 G HN 0.527 nan 8.290 nan 0.000 0.551 111 S N 1.049 116.828 115.700 0.133 0.000 2.562 111 S HA 0.465 4.901 4.470 -0.057 0.000 0.221 111 S C 1.526 176.234 174.600 0.181 0.000 0.975 111 S CA 1.129 59.407 58.200 0.131 0.000 0.918 111 S CB 0.016 63.280 63.200 0.107 0.000 0.772 111 S HN 1.765 nan 8.310 nan 0.000 0.531 112 G N 1.552 110.503 108.800 0.251 0.000 2.504 112 G HA2 0.574 4.500 3.960 -0.057 0.000 0.257 112 G HA3 0.574 4.500 3.960 -0.057 0.000 0.257 112 G C -0.559 174.511 174.900 0.283 0.000 1.451 112 G CA -0.845 44.447 45.100 0.321 0.000 1.059 112 G HN 0.650 nan 8.290 nan 0.000 0.550 113 K N -1.901 118.640 120.400 0.235 0.000 2.575 113 K HA 0.499 4.785 4.320 -0.057 0.000 0.279 113 K C -1.609 174.893 176.600 -0.164 0.000 0.969 113 K CA -1.012 55.343 56.287 0.114 0.000 0.868 113 K CB 1.487 34.033 32.500 0.076 0.000 1.457 113 K HN 0.382 nan 8.250 nan 0.000 0.426 114 L N 2.118 123.237 121.223 -0.172 0.000 2.453 114 L HA 0.289 4.595 4.340 -0.057 0.000 0.272 114 L C -0.883 175.913 176.870 -0.124 0.000 1.182 114 L CA 0.253 54.932 54.840 -0.269 0.000 0.858 114 L CB 0.232 42.273 42.059 -0.030 0.000 1.120 114 L HN 0.601 nan 8.230 nan 0.000 0.474 115 L N 3.995 125.140 121.223 -0.129 0.000 2.304 115 L HA 0.657 4.963 4.340 -0.057 0.000 0.268 115 L C 0.396 177.231 176.870 -0.057 0.000 1.010 115 L CA -1.252 53.545 54.840 -0.072 0.000 0.813 115 L CB 1.292 43.312 42.059 -0.065 0.000 1.315 115 L HN 0.755 nan 8.230 nan 0.000 0.445 116 A N 1.013 123.809 122.820 -0.041 0.000 2.584 116 A HA 0.349 4.635 4.320 -0.057 0.000 0.239 116 A C 0.403 177.970 177.584 -0.029 0.000 1.043 116 A CA 0.288 52.307 52.037 -0.030 0.000 0.756 116 A CB -0.197 18.788 19.000 -0.026 0.000 0.963 116 A HN 0.745 nan 8.150 nan 0.000 0.511 117 A N 4.333 127.139 122.820 -0.024 0.000 2.346 117 A HA 0.589 4.875 4.320 -0.057 0.000 0.252 117 A C -1.923 175.662 177.584 0.002 0.000 1.089 117 A CA -1.079 50.948 52.037 -0.017 0.000 0.797 117 A CB -0.622 18.360 19.000 -0.030 0.000 1.047 117 A HN 0.721 nan 8.150 nan 0.000 0.494 118 P HA 0.146 nan 4.420 nan 0.000 0.270 118 P C -0.418 176.891 177.300 0.015 0.000 1.223 118 P CA -0.377 62.735 63.100 0.020 0.000 0.785 118 P CB 0.383 32.114 31.700 0.053 0.000 0.923 119 K N 2.842 123.244 120.400 0.003 0.000 2.451 119 K HA 0.134 4.420 4.320 -0.057 0.000 0.280 119 K C -2.039 174.574 176.600 0.022 0.000 1.020 119 K CA -1.249 55.042 56.287 0.007 0.000 1.008 119 K CB -0.492 32.004 32.500 -0.006 0.000 0.917 119 K HN 0.293 nan 8.250 nan 0.000 0.478 120 P HA -0.005 nan 4.420 nan 0.000 0.268 120 P C -0.618 176.707 177.300 0.041 0.000 1.205 120 P CA -0.035 63.101 63.100 0.061 0.000 0.771 120 P CB 0.409 32.156 31.700 0.077 0.000 0.858 121 L N 2.801 124.054 121.223 0.051 0.000 2.416 121 L HA 0.031 4.337 4.340 -0.057 0.000 0.272 121 L C 1.755 178.617 176.870 -0.013 0.000 1.161 121 L CA -0.071 54.774 54.840 0.008 0.000 0.845 121 L CB 0.281 42.350 42.059 0.017 0.000 1.119 121 L HN 0.435 nan 8.230 nan 0.000 0.464 122 E N 2.429 122.593 120.200 -0.060 0.000 2.152 122 E HA -0.043 4.273 4.350 -0.057 0.000 0.192 122 E C 0.367 176.909 176.600 -0.098 0.000 0.983 122 E CA 0.802 57.163 56.400 -0.065 0.000 0.818 122 E CB 0.121 29.779 29.700 -0.071 0.000 0.758 122 E HN 0.518 nan 8.360 nan 0.000 0.467 123 R N 1.307 121.678 120.500 -0.215 0.000 2.340 123 R HA 0.301 4.607 4.340 -0.057 0.000 0.300 123 R C 0.025 176.276 176.300 -0.081 0.000 1.069 123 R CA 0.252 56.145 56.100 -0.344 0.000 0.984 123 R CB 0.786 30.489 30.300 -0.996 0.000 1.003 123 R HN -0.137 nan 8.270 nan 0.000 0.459 124 K N 3.206 123.667 120.400 0.101 0.000 2.468 124 K HA 0.496 4.782 4.320 -0.057 0.000 0.252 124 K C -0.923 175.820 176.600 0.239 0.000 0.932 124 K CA -0.511 55.839 56.287 0.105 0.000 0.794 124 K CB 2.201 34.519 32.500 -0.304 0.000 1.241 124 K HN 0.382 nan 8.250 nan 0.000 0.428 125 I N 1.225 121.991 120.570 0.327 0.000 2.608 125 I HA 0.322 4.458 4.170 -0.057 0.000 0.295 125 I C -0.707 175.574 176.117 0.273 0.000 1.049 125 I CA -0.793 60.637 61.300 0.216 0.000 1.063 125 I CB 2.331 40.421 38.000 0.150 0.000 1.248 125 I HN 0.599 nan 8.210 nan 0.000 0.424 126 E N 4.818 125.095 120.200 0.130 0.000 2.187 126 E HA 0.534 4.850 4.350 -0.057 0.000 0.268 126 E C -1.780 174.808 176.600 -0.020 0.000 0.896 126 E CA -0.545 55.966 56.400 0.185 0.000 0.766 126 E CB 1.479 31.359 29.700 0.301 0.000 1.142 126 E HN 0.349 nan 8.360 nan 0.000 0.408 127 F N 4.016 124.047 119.950 0.135 0.000 2.443 127 F HA 0.488 4.981 4.527 -0.056 0.000 0.335 127 F C 0.033 175.889 175.800 0.094 0.000 1.104 127 F CA -0.674 57.404 58.000 0.130 0.000 1.013 127 F CB 1.269 40.314 39.000 0.074 0.000 1.136 127 F HN 0.325 nan 8.300 nan 0.000 0.470 128 I N 2.597 123.323 120.570 0.259 0.000 2.439 128 I HA 0.726 4.862 4.170 -0.057 0.000 0.285 128 I C 0.125 176.356 176.117 0.190 0.000 1.021 128 I CA -0.198 61.184 61.300 0.136 0.000 1.091 128 I CB 1.447 39.429 38.000 -0.031 0.000 1.242 128 I HN 0.752 nan 8.210 nan 0.000 0.439 129 G N 4.348 113.271 108.800 0.204 0.000 2.578 129 G HA2 0.498 4.424 3.960 -0.057 0.000 0.302 129 G HA3 0.498 4.424 3.960 -0.057 0.000 0.302 129 G C -1.834 173.228 174.900 0.269 0.000 1.243 129 G CA -0.227 45.026 45.100 0.255 0.000 0.843 129 G HN 0.527 nan 8.290 nan 0.000 0.486 130 D N -1.733 118.839 120.400 0.287 0.000 2.887 130 D HA 0.420 5.026 4.640 -0.057 0.000 0.221 130 D C 1.635 178.102 176.300 0.277 0.000 1.276 130 D CA 0.572 54.745 54.000 0.289 0.000 1.078 130 D CB -0.255 40.705 40.800 0.266 0.000 1.217 130 D HN 0.220 nan 8.370 nan 0.000 0.631 131 S N -0.764 115.089 115.700 0.254 0.000 2.399 131 S HA -0.031 4.405 4.470 -0.057 0.000 0.231 131 S C 2.023 176.820 174.600 0.327 0.000 1.022 131 S CA 0.707 59.055 58.200 0.246 0.000 0.983 131 S CB -0.598 62.673 63.200 0.120 0.000 0.803 131 S HN 0.381 nan 8.310 nan 0.000 0.480 132 I N 1.318 122.087 120.570 0.332 0.000 2.226 132 I HA -0.169 3.967 4.170 -0.057 0.000 0.245 132 I C 2.878 179.282 176.117 0.477 0.000 1.100 132 I CA 1.572 63.083 61.300 0.352 0.000 1.374 132 I CB -0.551 37.574 38.000 0.208 0.000 1.057 132 I HN 0.354 nan 8.210 nan 0.000 0.413 133 T N -1.021 113.790 114.554 0.428 0.000 3.023 133 T HA -0.107 4.209 4.350 -0.057 0.000 0.266 133 T C 1.909 176.712 174.700 0.173 0.000 1.093 133 T CA 1.004 63.303 62.100 0.332 0.000 1.129 133 T CB -0.437 68.616 68.868 0.308 0.000 0.899 133 T HN 0.406 nan 8.240 nan 0.000 0.491 134 C N 1.232 120.661 119.300 0.215 0.000 2.437 134 C HA 0.513 4.939 4.460 -0.057 0.000 0.283 134 C C 2.135 177.220 174.990 0.158 0.000 1.424 134 C CA 0.103 59.220 59.018 0.166 0.000 1.782 134 C CB -1.718 26.122 27.740 0.165 0.000 1.833 134 C HN 0.860 nan 8.230 nan 0.000 0.532 135 A N -1.274 121.680 122.820 0.224 0.000 2.872 135 A HA -0.310 3.976 4.320 -0.057 0.000 0.273 135 A C 0.357 178.084 177.584 0.238 0.000 1.442 135 A CA 0.582 52.726 52.037 0.178 0.000 0.801 135 A CB -2.682 16.247 19.000 -0.118 0.000 1.031 135 A HN 0.854 nan 8.150 nan 0.000 0.582 136 Y N 0.024 120.402 120.300 0.129 0.000 2.954 136 Y HA 0.147 4.663 4.550 -0.056 0.000 0.351 136 Y C 1.558 177.497 175.900 0.065 0.000 1.282 136 Y CA 1.378 59.534 58.100 0.094 0.000 1.614 136 Y CB -0.124 38.231 38.460 -0.175 0.000 1.183 136 Y HN 1.910 nan 8.280 nan 0.000 0.566 137 G N 4.250 113.137 108.800 0.146 0.000 2.168 137 G HA2 -0.442 3.484 3.960 -0.057 0.000 0.263 137 G HA3 -0.442 3.484 3.960 -0.057 0.000 0.263 137 G C 0.836 175.803 174.900 0.112 0.000 0.977 137 G CA 0.597 45.764 45.100 0.112 0.000 0.659 137 G HN 0.913 nan 8.290 nan 0.000 0.533 138 N N 0.673 119.436 118.700 0.105 0.000 2.453 138 N HA -0.026 4.680 4.740 -0.057 0.000 0.183 138 N C 1.377 176.898 175.510 0.018 0.000 1.041 138 N CA 1.647 54.763 53.050 0.110 0.000 0.900 138 N CB -0.260 38.277 38.487 0.082 0.000 0.961 138 N HN 0.637 nan 8.380 nan 0.000 0.443 139 E N -0.437 119.729 120.200 -0.057 0.000 2.481 139 E HA 0.174 4.490 4.350 -0.057 0.000 0.198 139 E C 0.502 177.048 176.600 -0.090 0.000 1.027 139 E CA -0.248 56.100 56.400 -0.087 0.000 0.900 139 E CB 0.439 30.053 29.700 -0.143 0.000 0.993 139 E HN 0.379 nan 8.360 nan 0.000 0.482 140 G N 0.926 109.684 108.800 -0.070 0.000 2.503 140 G HA2 0.178 4.104 3.960 -0.057 0.000 0.257 140 G HA3 0.178 4.104 3.960 -0.057 0.000 0.257 140 G C 0.679 175.571 174.900 -0.013 0.000 1.214 140 G CA -0.147 44.921 45.100 -0.053 0.000 0.839 140 G HN 0.104 nan 8.290 nan 0.000 0.559 141 T N -2.799 111.742 114.554 -0.022 0.000 3.091 141 T HA 0.373 4.688 4.350 -0.057 0.000 0.277 141 T C 0.641 175.332 174.700 -0.015 0.000 0.996 141 T CA 0.112 62.206 62.100 -0.010 0.000 0.897 141 T CB 0.402 69.256 68.868 -0.023 0.000 1.109 141 T HN 0.527 nan 8.240 nan 0.000 0.534 142 S N 1.809 117.492 115.700 -0.029 0.000 2.498 142 S HA 0.358 4.794 4.470 -0.057 0.000 0.317 142 S C 1.123 175.664 174.600 -0.099 0.000 1.090 142 S CA -0.842 57.319 58.200 -0.064 0.000 1.089 142 S CB 1.160 64.324 63.200 -0.061 0.000 0.997 142 S HN 0.498 nan 8.310 nan 0.000 0.470 143 K N 2.984 123.240 120.400 -0.241 0.000 2.362 143 K HA 0.006 4.291 4.320 -0.057 0.000 0.200 143 K C 0.724 177.147 176.600 -0.295 0.000 1.046 143 K CA 1.208 57.218 56.287 -0.461 0.000 0.952 143 K CB -0.023 31.691 32.500 -1.309 0.000 0.753 143 K HN 0.458 nan 8.250 nan 0.000 0.466 144 E N 1.337 121.429 120.200 -0.181 0.000 2.285 144 E HA -0.037 4.279 4.350 -0.057 0.000 0.194 144 E C 0.288 176.894 176.600 0.009 0.000 0.997 144 E CA 0.409 56.775 56.400 -0.056 0.000 0.845 144 E CB 0.200 29.868 29.700 -0.053 0.000 0.782 144 E HN 0.376 nan 8.360 nan 0.000 0.491 145 Q N 0.911 120.711 119.800 -0.000 0.000 2.314 145 Q HA 0.158 4.464 4.340 -0.057 0.000 0.258 145 Q C -0.287 175.758 176.000 0.075 0.000 0.954 145 Q CA -0.452 55.362 55.803 0.019 0.000 0.890 145 Q CB 0.781 29.510 28.738 -0.016 0.000 1.210 145 Q HN 0.151 nan 8.270 nan 0.000 0.410 146 S N 3.185 118.933 115.700 0.079 0.000 2.655 146 S HA 0.271 4.707 4.470 -0.057 0.000 0.265 146 S C -0.107 174.548 174.600 0.092 0.000 1.240 146 S CA -0.826 57.459 58.200 0.141 0.000 0.986 146 S CB 0.361 63.642 63.200 0.135 0.000 0.985 146 S HN 0.583 nan 8.310 nan 0.000 0.562 147 F N 2.407 122.319 119.950 -0.064 0.000 2.608 147 F HA 0.321 4.815 4.527 -0.056 0.000 0.380 147 F C 0.737 176.389 175.800 -0.246 0.000 1.083 147 F CA 0.644 58.441 58.000 -0.338 0.000 1.266 147 F CB 0.076 38.750 39.000 -0.543 0.000 1.076 147 F HN 0.795 nan 8.300 nan 0.000 0.574 148 T N 4.541 118.482 114.554 -1.020 0.000 2.848 148 T HA 0.416 4.732 4.350 -0.057 0.000 0.285 148 T C -2.200 171.725 174.700 -1.293 0.000 0.995 148 T CA -2.013 59.560 62.100 -0.880 0.000 0.970 148 T CB 2.005 70.591 68.868 -0.469 0.000 0.976 148 T HN 0.291 nan 8.240 nan 0.000 0.441 149 P HA -0.181 nan 4.420 nan 0.000 0.216 149 P C 1.523 178.335 177.300 -0.814 0.000 1.150 149 P CA 1.270 63.997 63.100 -0.622 0.000 0.843 149 P CB 0.064 31.719 31.700 -0.074 0.000 0.787 150 K N -1.175 118.628 120.400 -0.995 0.000 2.211 150 K HA -0.124 4.162 4.320 -0.057 0.000 0.204 150 K C 1.082 177.074 176.600 -1.013 0.000 1.047 150 K CA 1.546 56.867 56.287 -1.610 0.000 0.935 150 K CB -0.693 31.097 32.500 -1.183 0.000 0.728 150 K HN 0.061 nan 8.250 nan 0.000 0.452 151 N N 1.422 119.689 118.700 -0.722 0.000 2.270 151 N HA -0.013 4.693 4.740 -0.057 0.000 0.198 151 N C -0.748 174.535 175.510 -0.378 0.000 1.117 151 N CA 0.223 52.981 53.050 -0.487 0.000 0.845 151 N CB 0.602 38.853 38.487 -0.393 0.000 0.980 151 N HN 0.450 nan 8.380 nan 0.000 0.486 152 E N 0.926 120.877 120.200 -0.414 0.000 2.035 152 E HA 0.113 4.429 4.350 -0.057 0.000 0.271 152 E C -0.855 175.662 176.600 -0.137 0.000 0.953 152 E CA -0.256 56.021 56.400 -0.205 0.000 0.777 152 E CB -0.067 29.559 29.700 -0.125 0.000 1.104 152 E HN 0.099 nan 8.360 nan 0.000 0.408 153 N N 3.556 122.196 118.700 -0.100 0.000 2.816 153 N HA 0.014 4.720 4.740 -0.057 0.000 0.236 153 N C 0.686 176.185 175.510 -0.018 0.000 1.076 153 N CA -0.122 52.895 53.050 -0.056 0.000 0.902 153 N CB 0.681 39.113 38.487 -0.091 0.000 1.149 153 N HN 0.444 nan 8.380 nan 0.000 0.506 154 S N 2.395 118.164 115.700 0.115 0.000 2.469 154 S HA -0.208 4.228 4.470 -0.057 0.000 0.238 154 S C 1.621 176.326 174.600 0.175 0.000 0.998 154 S CA 0.416 58.723 58.200 0.180 0.000 0.957 154 S CB -0.432 62.952 63.200 0.306 0.000 0.764 154 S HN 0.718 nan 8.310 nan 0.000 0.514 155 Y N 1.672 121.868 120.300 -0.172 0.000 2.333 155 Y HA 0.138 4.659 4.550 -0.048 0.000 0.290 155 Y C 1.722 177.348 175.900 -0.457 0.000 1.144 155 Y CA 1.129 58.750 58.100 -0.798 0.000 1.228 155 Y CB -0.061 37.801 38.460 -0.996 0.000 0.985 155 Y HN 0.227 nan 8.280 nan 0.000 0.542 156 M N -0.196 119.261 119.600 -0.239 0.000 2.655 156 M HA 0.163 4.609 4.480 -0.057 0.000 0.311 156 M C 0.512 176.588 176.300 -0.374 0.000 1.229 156 M CA -0.054 55.089 55.300 -0.262 0.000 0.972 156 M CB -0.713 31.799 32.600 -0.146 0.000 1.366 156 M HN 0.022 nan 8.290 nan 0.000 0.500 157 S N 0.283 115.746 115.700 -0.395 0.000 2.585 157 S HA 0.078 4.514 4.470 -0.057 0.000 0.273 157 S C 1.343 175.805 174.600 -0.230 0.000 1.339 157 S CA -0.275 57.645 58.200 -0.466 0.000 1.028 157 S CB 0.646 63.652 63.200 -0.324 0.000 0.906 157 S HN 0.545 nan 8.310 nan 0.000 0.528 158 Y N 2.934 123.313 120.300 0.131 0.000 2.256 158 Y HA -0.028 4.489 4.550 -0.055 0.000 0.288 158 Y C 2.109 177.945 175.900 -0.107 0.000 1.155 158 Y CA 1.292 59.410 58.100 0.029 0.000 1.203 158 Y CB -1.096 37.346 38.460 -0.031 0.000 0.980 158 Y HN 0.621 nan 8.280 nan 0.000 0.530 159 A N 1.514 123.549 122.820 -1.308 0.000 1.873 159 A HA -0.030 4.256 4.320 -0.057 0.000 0.215 159 A C 2.515 179.664 177.584 -0.725 0.000 1.186 159 A CA 2.018 53.134 52.037 -1.536 0.000 0.616 159 A CB -1.434 16.193 19.000 -2.288 0.000 0.823 159 A HN 0.684 nan 8.150 nan 0.000 0.442 160 A N -0.331 122.207 122.820 -0.469 0.000 1.930 160 A HA 0.000 4.286 4.320 -0.057 0.000 0.217 160 A C 2.100 179.531 177.584 -0.256 0.000 1.175 160 A CA 1.408 53.297 52.037 -0.246 0.000 0.627 160 A CB -0.548 18.279 19.000 -0.290 0.000 0.815 160 A HN 0.489 nan 8.150 nan 0.000 0.443 161 I N -0.682 119.736 120.570 -0.254 0.000 2.252 161 I HA -0.187 3.949 4.170 -0.057 0.000 0.245 161 I C 2.547 178.630 176.117 -0.056 0.000 1.102 161 I CA 1.591 62.785 61.300 -0.177 0.000 1.385 161 I CB -0.540 37.391 38.000 -0.114 0.000 1.064 161 I HN 0.218 nan 8.210 nan 0.000 0.414 162 T N 0.828 115.386 114.554 0.006 0.000 2.708 162 T HA -0.182 4.134 4.350 -0.057 0.000 0.266 162 T C 2.070 176.859 174.700 0.147 0.000 1.037 162 T CA 1.551 63.725 62.100 0.123 0.000 1.146 162 T CB -0.314 68.705 68.868 0.252 0.000 0.865 162 T HN 0.474 nan 8.240 nan 0.000 0.435 163 A N 1.701 124.614 122.820 0.156 0.000 1.902 163 A HA -0.122 4.164 4.320 -0.057 0.000 0.217 163 A C 2.387 180.024 177.584 0.090 0.000 1.181 163 A CA 1.414 53.562 52.037 0.185 0.000 0.623 163 A CB -0.477 18.666 19.000 0.240 0.000 0.818 163 A HN 0.401 nan 8.150 nan 0.000 0.443 164 R N -0.406 120.104 120.500 0.016 0.000 2.075 164 R HA -0.107 4.199 4.340 -0.057 0.000 0.232 164 R C 2.015 178.316 176.300 0.001 0.000 1.126 164 R CA 1.554 57.646 56.100 -0.014 0.000 0.963 164 R CB -0.513 29.730 30.300 -0.094 0.000 0.858 164 R HN 0.699 nan 8.270 nan 0.000 0.435 165 N N 0.548 119.255 118.700 0.013 0.000 2.149 165 N HA -0.161 4.545 4.740 -0.057 0.000 0.188 165 N C 1.354 176.888 175.510 0.040 0.000 1.019 165 N CA 0.940 54.007 53.050 0.027 0.000 0.857 165 N CB -0.042 38.473 38.487 0.047 0.000 0.997 165 N HN 0.147 nan 8.380 nan 0.000 0.426 166 L N 0.072 121.334 121.223 0.064 0.000 2.592 166 L HA 0.132 4.438 4.340 -0.057 0.000 0.227 166 L C 0.235 177.063 176.870 -0.070 0.000 1.127 166 L CA -0.200 54.674 54.840 0.056 0.000 0.884 166 L CB -0.243 41.935 42.059 0.200 0.000 1.065 166 L HN 0.180 nan 8.230 nan 0.000 0.457 167 N N 0.728 119.400 118.700 -0.046 0.000 2.740 167 N HA -0.192 4.514 4.740 -0.057 0.000 0.248 167 N C -0.461 174.979 175.510 -0.117 0.000 1.062 167 N CA 0.747 53.752 53.050 -0.076 0.000 0.704 167 N CB -0.506 37.917 38.487 -0.106 0.000 0.968 167 N HN 0.449 nan 8.380 nan 0.000 0.547 168 A N -0.419 122.374 122.820 -0.045 0.000 2.380 168 A HA 0.761 5.047 4.320 -0.057 0.000 0.315 168 A C 0.393 178.051 177.584 0.124 0.000 1.101 168 A CA 0.045 52.072 52.037 -0.016 0.000 0.771 168 A CB 1.147 20.166 19.000 0.031 0.000 1.287 168 A HN 0.724 nan 8.150 nan 0.000 0.436 169 S N 0.363 116.169 115.700 0.177 0.000 2.632 169 S HA 0.792 5.227 4.470 -0.057 0.000 0.267 169 S C -0.028 174.790 174.600 0.363 0.000 1.276 169 S CA 0.063 58.428 58.200 0.274 0.000 0.998 169 S CB 1.431 64.823 63.200 0.321 0.000 0.953 169 S HN 2.114 nan 8.310 nan 0.000 0.547 170 A N 1.556 124.574 122.820 0.329 0.000 2.455 170 A HA 0.687 4.973 4.320 -0.057 0.000 0.300 170 A C -1.169 176.506 177.584 0.151 0.000 1.040 170 A CA -0.989 51.266 52.037 0.363 0.000 0.697 170 A CB 0.994 20.264 19.000 0.451 0.000 1.265 170 A HN 0.735 nan 8.150 nan 0.000 0.407 171 N N 2.124 120.865 118.700 0.068 0.000 2.419 171 N HA 0.527 5.233 4.740 -0.057 0.000 0.277 171 N C -0.706 174.820 175.510 0.026 0.000 1.006 171 N CA -0.311 52.652 53.050 -0.145 0.000 0.923 171 N CB 1.306 39.509 38.487 -0.473 0.000 1.140 171 N HN 0.553 nan 8.380 nan 0.000 0.488 172 M N 3.245 122.818 119.600 -0.045 0.000 2.208 172 M HA 0.326 4.772 4.480 -0.057 0.000 0.352 172 M C -0.559 175.684 176.300 -0.095 0.000 1.137 172 M CA -0.462 54.846 55.300 0.014 0.000 1.091 172 M CB 0.177 32.773 32.600 -0.007 0.000 1.309 172 M HN 0.207 nan 8.290 nan 0.000 0.408 173 I N 2.905 123.357 120.570 -0.197 0.000 2.241 173 I HA 0.501 4.637 4.170 -0.057 0.000 0.294 173 I C 0.338 176.350 176.117 -0.176 0.000 1.145 173 I CA -0.260 60.669 61.300 -0.617 0.000 1.261 173 I CB -0.781 36.866 38.000 -0.588 0.000 1.475 173 I HN 0.587 nan 8.210 nan 0.000 0.533 174 A N 6.558 129.464 122.820 0.144 0.000 2.515 174 A HA 0.786 5.072 4.320 -0.057 0.000 0.298 174 A C -1.835 176.095 177.584 0.577 0.000 1.059 174 A CA -0.564 51.678 52.037 0.341 0.000 0.698 174 A CB 2.431 21.583 19.000 0.255 0.000 1.289 174 A HN 0.580 nan 8.150 nan 0.000 0.404 175 W N 2.243 123.706 121.300 0.271 0.000 3.132 175 W HA 0.452 5.079 4.660 -0.055 0.000 0.337 175 W C -0.849 175.762 176.519 0.154 0.000 1.082 175 W CA -0.339 57.135 57.345 0.214 0.000 1.242 175 W CB 2.139 31.735 29.460 0.227 0.000 1.354 175 W HN 0.680 nan 8.180 nan 0.000 0.461 176 S N 2.164 117.905 115.700 0.068 0.000 2.546 176 S HA 0.340 4.776 4.470 -0.057 0.000 0.290 176 S C 1.047 175.798 174.600 0.252 0.000 1.290 176 S CA 1.911 60.187 58.200 0.126 0.000 1.069 176 S CB 0.762 63.961 63.200 -0.002 0.000 0.846 176 S HN 1.068 nan 8.310 nan 0.000 0.495 177 G N 2.906 111.850 108.800 0.240 0.000 2.179 177 G HA2 -0.258 3.668 3.960 -0.057 0.000 0.260 177 G HA3 -0.258 3.668 3.960 -0.057 0.000 0.260 177 G C 0.185 175.272 174.900 0.311 0.000 0.977 177 G CA 0.112 45.380 45.100 0.279 0.000 0.641 177 G HN 0.667 nan 8.290 nan 0.000 0.533 178 I N 1.174 121.944 120.570 0.333 0.000 2.662 178 I HA 0.592 4.728 4.170 -0.057 0.000 0.291 178 I C 1.056 177.297 176.117 0.206 0.000 1.046 178 I CA 0.621 62.072 61.300 0.252 0.000 1.361 178 I CB 1.065 39.219 38.000 0.257 0.000 1.429 178 I HN 0.234 nan 8.210 nan 0.000 0.558 179 G N 4.760 113.650 108.800 0.150 0.000 3.022 179 G HA2 0.420 4.346 3.960 -0.057 0.000 0.284 179 G HA3 0.420 4.346 3.960 -0.057 0.000 0.284 179 G C -0.061 174.893 174.900 0.090 0.000 1.375 179 G CA -0.566 44.625 45.100 0.152 0.000 0.902 179 G HN 0.598 nan 8.290 nan 0.000 0.538 180 L N -0.511 120.770 121.223 0.098 0.000 2.202 180 L HA 0.129 4.435 4.340 -0.057 0.000 0.205 180 L C 2.807 179.689 176.870 0.020 0.000 1.083 180 L CA 1.897 56.732 54.840 -0.008 0.000 0.790 180 L CB 0.135 42.105 42.059 -0.149 0.000 0.942 180 L HN 0.716 nan 8.230 nan 0.000 0.452 181 T N -3.622 110.988 114.554 0.093 0.000 2.959 181 T HA 0.316 4.631 4.350 -0.057 0.000 0.254 181 T C 0.297 175.022 174.700 0.042 0.000 1.003 181 T CA -0.314 61.826 62.100 0.066 0.000 0.950 181 T CB 0.452 69.382 68.868 0.104 0.000 1.090 181 T HN 0.163 nan 8.240 nan 0.000 0.503 182 M N -0.210 119.419 119.600 0.049 0.000 2.643 182 M HA 0.614 5.059 4.480 -0.057 0.000 0.276 182 M C -2.170 174.166 176.300 0.060 0.000 1.200 182 M CA -1.047 54.271 55.300 0.030 0.000 0.863 182 M CB 1.514 34.110 32.600 -0.006 0.000 1.711 182 M HN -0.312 nan 8.290 nan 0.000 0.492 183 N N 0.600 119.338 118.700 0.064 0.000 2.476 183 N HA 0.339 5.045 4.740 -0.057 0.000 0.276 183 N C -1.386 174.194 175.510 0.117 0.000 1.204 183 N CA -0.333 52.789 53.050 0.121 0.000 0.974 183 N CB 0.602 39.168 38.487 0.130 0.000 1.204 183 N HN 0.766 nan 8.380 nan 0.000 0.543 184 Y N 0.923 121.279 120.300 0.093 0.000 2.881 184 Y HA 0.041 4.557 4.550 -0.056 0.000 0.335 184 Y C 1.547 177.485 175.900 0.062 0.000 1.263 184 Y CA 1.381 59.530 58.100 0.081 0.000 1.572 184 Y CB -0.391 38.127 38.460 0.097 0.000 1.237 184 Y HN 0.826 nan 8.280 nan 0.000 0.568 185 G N 3.523 111.771 108.800 -0.921 0.000 2.166 185 G HA2 -0.169 3.757 3.960 -0.057 0.000 0.260 185 G HA3 -0.169 3.757 3.960 -0.057 0.000 0.260 185 G C 1.049 175.801 174.900 -0.246 0.000 0.986 185 G CA 0.859 45.580 45.100 -0.630 0.000 0.683 185 G HN 2.204 nan 8.290 nan 0.000 0.527 186 G N -1.344 107.361 108.800 -0.159 0.000 2.153 186 G HA2 0.153 4.079 3.960 -0.057 0.000 0.252 186 G HA3 0.153 4.079 3.960 -0.057 0.000 0.252 186 G C 0.803 175.686 174.900 -0.029 0.000 0.994 186 G CA 1.114 46.169 45.100 -0.074 0.000 0.698 186 G HN 2.338 nan 8.290 nan 0.000 0.521 187 A N 0.936 123.753 122.820 -0.004 0.000 2.520 187 A HA 0.571 4.857 4.320 -0.057 0.000 0.245 187 A C -0.603 177.006 177.584 0.041 0.000 1.072 187 A CA -0.112 51.948 52.037 0.037 0.000 0.761 187 A CB 0.235 19.288 19.000 0.087 0.000 1.004 187 A HN 0.374 nan 8.150 nan 0.000 0.499 188 P HA 0.511 nan 4.420 nan 0.000 0.272 188 P C 0.216 177.538 177.300 0.037 0.000 1.223 188 P CA 0.450 63.566 63.100 0.027 0.000 0.784 188 P CB 1.208 32.921 31.700 0.021 0.000 0.923 189 G N 1.040 109.852 108.800 0.020 0.000 2.328 189 G HA2 0.317 4.243 3.960 -0.057 0.000 0.299 189 G HA3 0.317 4.243 3.960 -0.057 0.000 0.299 189 G C -3.399 171.483 174.900 -0.030 0.000 1.435 189 G CA -0.911 44.191 45.100 0.004 0.000 0.865 189 G HN 0.290 nan 8.290 nan 0.000 0.601 190 P HA 0.397 nan 4.420 nan 0.000 0.266 190 P C 0.081 177.319 177.300 -0.105 0.000 1.195 190 P CA -0.087 62.951 63.100 -0.103 0.000 0.768 190 P CB 0.544 32.129 31.700 -0.191 0.000 0.838 191 L N 2.316 123.509 121.223 -0.050 0.000 2.397 191 L HA 0.336 4.642 4.340 -0.057 0.000 0.266 191 L C 1.887 178.749 176.870 -0.013 0.000 1.040 191 L CA -0.859 53.967 54.840 -0.023 0.000 0.800 191 L CB 0.234 42.292 42.059 -0.002 0.000 1.324 191 L HN 0.258 nan 8.230 nan 0.000 0.469 192 I N 0.423 120.998 120.570 0.009 0.000 2.208 192 I HA -0.263 3.873 4.170 -0.057 0.000 0.245 192 I C 2.170 178.324 176.117 0.062 0.000 1.097 192 I CA 1.862 63.182 61.300 0.034 0.000 1.363 192 I CB -0.091 37.911 38.000 0.003 0.000 1.051 192 I HN 0.536 nan 8.210 nan 0.000 0.413 193 M N -0.256 119.360 119.600 0.025 0.000 2.476 193 M HA -0.138 4.308 4.480 -0.057 0.000 0.262 193 M C 1.249 177.627 176.300 0.131 0.000 1.079 193 M CA 1.041 56.381 55.300 0.067 0.000 1.104 193 M CB -0.438 32.165 32.600 0.006 0.000 1.409 193 M HN 0.247 nan 8.290 nan 0.000 0.467 194 D N 0.025 120.489 120.400 0.107 0.000 2.194 194 D HA -0.048 4.558 4.640 -0.057 0.000 0.204 194 D C 1.916 178.367 176.300 0.252 0.000 0.964 194 D CA 0.947 55.033 54.000 0.144 0.000 0.846 194 D CB -0.068 40.769 40.800 0.062 0.000 0.962 194 D HN 0.401 nan 8.370 nan 0.000 0.490 195 R N -0.529 120.104 120.500 0.222 0.000 2.206 195 R HA 0.003 4.309 4.340 -0.057 0.000 0.198 195 R C 2.064 178.677 176.300 0.521 0.000 0.986 195 R CA -0.076 56.230 56.100 0.344 0.000 1.029 195 R CB -0.267 30.133 30.300 0.168 0.000 0.966 195 R HN 0.135 nan 8.270 nan 0.000 0.487 196 Y N 3.292 123.726 120.300 0.223 0.000 2.181 196 Y HA -0.143 4.373 4.550 -0.057 0.000 0.284 196 Y C -0.946 175.105 175.900 0.252 0.000 1.179 196 Y CA 1.268 59.460 58.100 0.153 0.000 1.179 196 Y CB -0.965 37.550 38.460 0.091 0.000 0.973 196 Y HN -0.011 nan 8.280 nan 0.000 0.519 197 P HA -0.081 nan 4.420 nan 0.000 0.234 197 P C -0.888 176.268 177.300 -0.240 0.000 1.167 197 P CA 1.182 64.221 63.100 -0.102 0.000 0.763 197 P CB -0.255 31.243 31.700 -0.336 0.000 0.835 198 Y N -1.523 118.926 120.300 0.248 0.000 2.361 198 Y HA 0.222 4.738 4.550 -0.057 0.000 0.332 198 Y C 2.011 178.124 175.900 0.354 0.000 1.101 198 Y CA -0.263 58.002 58.100 0.275 0.000 1.137 198 Y CB 0.675 39.263 38.460 0.214 0.000 1.207 198 Y HN -0.320 nan 8.280 nan 0.000 0.463 199 T N 2.235 117.052 114.554 0.439 0.000 2.732 199 T HA 0.051 4.367 4.350 -0.057 0.000 0.261 199 T C 0.349 175.139 174.700 0.150 0.000 1.040 199 T CA 0.969 63.261 62.100 0.320 0.000 1.145 199 T CB -0.091 68.967 68.868 0.318 0.000 0.866 199 T HN 0.326 nan 8.240 nan 0.000 0.427 200 L N 2.397 123.692 121.223 0.119 0.000 2.366 200 L HA 0.320 4.626 4.340 -0.057 0.000 0.266 200 L C -1.877 174.953 176.870 -0.067 0.000 1.010 200 L CA -1.987 52.812 54.840 -0.068 0.000 0.879 200 L CB 1.896 43.933 42.059 -0.036 0.000 1.228 200 L HN -0.037 nan 8.230 nan 0.000 0.439 201 P HA -0.170 nan 4.420 nan 0.000 0.220 201 P C 1.055 178.188 177.300 -0.278 0.000 1.148 201 P CA 1.193 64.148 63.100 -0.243 0.000 0.803 201 P CB 0.197 31.716 31.700 -0.301 0.000 0.782 202 Y N 0.942 121.157 120.300 -0.142 0.000 2.395 202 Y HA -0.020 4.496 4.550 -0.057 0.000 0.293 202 Y C 2.397 178.216 175.900 -0.134 0.000 1.123 202 Y CA 1.120 59.156 58.100 -0.106 0.000 1.227 202 Y CB -0.721 37.710 38.460 -0.047 0.000 1.012 202 Y HN 0.109 nan 8.280 nan 0.000 0.552 203 S N -2.243 113.473 115.700 0.026 0.000 2.578 203 S HA 0.399 4.834 4.470 -0.057 0.000 0.231 203 S C 1.492 176.071 174.600 -0.036 0.000 0.994 203 S CA 0.176 58.374 58.200 -0.002 0.000 0.956 203 S CB 0.176 63.387 63.200 0.019 0.000 0.870 203 S HN 0.457 nan 8.310 nan 0.000 0.494 204 G N 0.910 109.622 108.800 -0.147 0.000 2.147 204 G HA2 -0.222 3.703 3.960 -0.057 0.000 0.244 204 G HA3 -0.222 3.703 3.960 -0.057 0.000 0.244 204 G C -0.075 174.954 174.900 0.215 0.000 1.005 204 G CA 0.036 45.057 45.100 -0.131 0.000 0.713 204 G HN 0.747 nan 8.290 nan 0.000 0.515 205 V N 1.691 121.750 119.914 0.243 0.000 2.389 205 V HA 0.311 4.397 4.120 -0.057 0.000 0.264 205 V C 1.271 177.612 176.094 0.412 0.000 1.049 205 V CA -0.422 62.040 62.300 0.271 0.000 0.932 205 V CB 0.797 32.723 31.823 0.172 0.000 1.011 205 V HN 0.403 nan 8.190 nan 0.000 0.475 206 R N 4.138 124.821 120.500 0.304 0.000 2.438 206 R HA 0.140 4.446 4.340 -0.057 0.000 0.287 206 R C -0.121 176.284 176.300 0.175 0.000 1.077 206 R CA -0.315 55.870 56.100 0.141 0.000 1.034 206 R CB 1.084 31.407 30.300 0.038 0.000 0.993 206 R HN 0.805 nan 8.270 nan 0.000 0.459 207 W N 4.177 125.412 121.300 -0.107 0.000 2.272 207 W HA 0.026 4.652 4.660 -0.057 0.000 0.318 207 W C -0.593 175.802 176.519 -0.207 0.000 1.255 207 W CA -0.364 56.859 57.345 -0.203 0.000 1.200 207 W CB 0.989 30.169 29.460 -0.466 0.000 1.170 207 W HN 0.457 nan 8.180 nan 0.000 0.549 208 D N 5.126 124.930 120.400 -0.993 0.000 2.380 208 D HA 0.082 4.688 4.640 -0.057 0.000 0.230 208 D C 0.570 176.206 176.300 -1.106 0.000 1.154 208 D CA -0.355 53.198 54.000 -0.745 0.000 0.859 208 D CB 0.085 40.592 40.800 -0.489 0.000 1.045 208 D HN 0.283 nan 8.370 nan 0.000 0.495 209 F N 1.571 121.234 119.950 -0.479 0.000 2.494 209 F HA -0.112 4.382 4.527 -0.056 0.000 0.298 209 F C 2.394 178.226 175.800 0.053 0.000 1.106 209 F CA 0.489 58.442 58.000 -0.078 0.000 1.452 209 F CB 0.056 39.097 39.000 0.069 0.000 1.085 209 F HN 0.316 nan 8.300 nan 0.000 0.569 210 S N -0.576 115.148 115.700 0.041 0.000 2.561 210 S HA -0.068 4.368 4.470 -0.057 0.000 0.225 210 S C 1.702 176.329 174.600 0.046 0.000 0.977 210 S CA 0.471 58.714 58.200 0.071 0.000 0.926 210 S CB -0.159 63.054 63.200 0.022 0.000 0.769 210 S HN 0.413 nan 8.310 nan 0.000 0.533 211 K N 0.080 120.443 120.400 -0.062 0.000 2.365 211 K HA 0.106 4.392 4.320 -0.057 0.000 0.197 211 K C -0.401 176.399 176.600 0.334 0.000 1.042 211 K CA 0.518 56.818 56.287 0.022 0.000 0.987 211 K CB 0.265 32.618 32.500 -0.246 0.000 0.779 211 K HN 0.383 nan 8.250 nan 0.000 0.484 212 Y N 0.317 120.783 120.300 0.276 0.000 2.287 212 Y HA 0.175 4.691 4.550 -0.057 0.000 0.325 212 Y C -1.625 174.413 175.900 0.230 0.000 1.139 212 Y CA -0.953 57.337 58.100 0.317 0.000 1.167 212 Y CB 1.262 40.013 38.460 0.484 0.000 1.158 212 Y HN -0.371 nan 8.280 nan 0.000 0.434 213 V N 8.896 128.735 119.914 -0.125 0.000 2.275 213 V HA 0.402 4.488 4.120 -0.057 0.000 0.272 213 V C -2.143 173.716 176.094 -0.392 0.000 1.028 213 V CA -1.541 60.653 62.300 -0.176 0.000 0.810 213 V CB 0.867 32.716 31.823 0.043 0.000 1.043 213 V HN 0.585 nan 8.190 nan 0.000 0.453 214 P HA 0.285 nan 4.420 nan 0.000 0.277 214 P C -0.263 176.970 177.300 -0.113 0.000 1.240 214 P CA -0.429 62.480 63.100 -0.318 0.000 0.798 214 P CB 1.640 33.225 31.700 -0.192 0.000 0.979 215 Q N -0.183 119.668 119.800 0.084 0.000 2.389 215 Q HA 0.141 4.447 4.340 -0.057 0.000 0.204 215 Q C 0.190 176.283 176.000 0.155 0.000 0.944 215 Q CA 0.779 56.683 55.803 0.169 0.000 0.908 215 Q CB 0.116 29.039 28.738 0.309 0.000 1.002 215 Q HN 0.222 nan 8.270 nan 0.000 0.493 216 V N 0.188 120.177 119.914 0.125 0.000 2.709 216 V HA 0.468 4.554 4.120 -0.057 0.000 0.308 216 V C -0.918 175.243 176.094 0.113 0.000 1.062 216 V CA -0.948 61.440 62.300 0.146 0.000 0.901 216 V CB 2.380 34.226 31.823 0.037 0.000 1.003 216 V HN -0.223 nan 8.190 nan 0.000 0.425 217 V N 4.587 124.610 119.914 0.181 0.000 2.604 217 V HA 0.606 4.692 4.120 -0.057 0.000 0.305 217 V C -0.551 175.634 176.094 0.151 0.000 1.043 217 V CA -0.650 61.727 62.300 0.129 0.000 0.888 217 V CB 2.198 34.154 31.823 0.223 0.000 0.995 217 V HN 0.599 nan 8.190 nan 0.000 0.429 218 V N 5.898 125.804 119.914 -0.014 0.000 2.448 218 V HA 0.550 4.636 4.120 -0.057 0.000 0.295 218 V C -0.361 175.862 176.094 0.215 0.000 1.025 218 V CA -0.398 61.971 62.300 0.114 0.000 0.859 218 V CB 1.789 33.573 31.823 -0.066 0.000 0.988 218 V HN 0.683 nan 8.190 nan 0.000 0.431 219 I N 4.495 125.235 120.570 0.282 0.000 2.406 219 I HA 0.480 4.616 4.170 -0.057 0.000 0.290 219 I C -0.279 176.042 176.117 0.341 0.000 0.999 219 I CA -0.358 61.094 61.300 0.253 0.000 1.124 219 I CB 1.777 39.886 38.000 0.183 0.000 1.289 219 I HN 0.510 nan 8.210 nan 0.000 0.441 220 N N 8.409 127.314 118.700 0.340 0.000 2.716 220 N HA 0.524 5.230 4.740 -0.057 0.000 0.253 220 N C -1.686 174.007 175.510 0.304 0.000 1.170 220 N CA -0.157 53.110 53.050 0.362 0.000 0.807 220 N CB 0.816 39.553 38.487 0.418 0.000 1.183 220 N HN 0.542 nan 8.380 nan 0.000 0.524 221 L N 0.313 121.718 121.223 0.304 0.000 2.393 221 L HA 0.744 5.050 4.340 -0.057 0.000 0.260 221 L C 1.043 178.174 176.870 0.435 0.000 1.002 221 L CA -0.652 54.352 54.840 0.273 0.000 0.818 221 L CB 2.391 44.502 42.059 0.086 0.000 1.369 221 L HN 0.546 nan 8.230 nan 0.000 0.412 222 G N -0.198 108.873 108.800 0.451 0.000 2.296 222 G HA2 -0.236 3.690 3.960 -0.057 0.000 0.188 222 G HA3 -0.236 3.690 3.960 -0.057 0.000 0.188 222 G C 0.772 175.943 174.900 0.452 0.000 1.000 222 G CA 0.260 45.737 45.100 0.629 0.000 0.672 222 G HN 0.544 nan 8.290 nan 0.000 0.483 223 T N 1.128 115.880 114.554 0.330 0.000 2.699 223 T HA -0.150 4.166 4.350 -0.057 0.000 0.268 223 T C 2.003 176.857 174.700 0.257 0.000 1.036 223 T CA 2.028 64.284 62.100 0.261 0.000 1.147 223 T CB -0.326 68.659 68.868 0.196 0.000 0.862 223 T HN 0.551 nan 8.240 nan 0.000 0.446 224 N N 0.651 119.502 118.700 0.253 0.000 2.457 224 N HA -0.013 4.693 4.740 -0.057 0.000 0.180 224 N C 1.356 176.936 175.510 0.118 0.000 1.050 224 N CA 0.570 53.761 53.050 0.235 0.000 0.906 224 N CB 0.091 38.733 38.487 0.259 0.000 0.968 224 N HN 0.372 nan 8.380 nan 0.000 0.445 225 D N -0.433 120.017 120.400 0.084 0.000 2.317 225 D HA -0.033 4.573 4.640 -0.057 0.000 0.211 225 D C 0.175 176.054 176.300 -0.702 0.000 0.966 225 D CA 0.964 54.824 54.000 -0.235 0.000 0.876 225 D CB 0.191 40.900 40.800 -0.151 0.000 0.927 225 D HN 0.362 nan 8.370 nan 0.000 0.519 226 F N -0.489 119.498 119.950 0.060 0.000 2.838 226 F HA 0.051 4.544 4.527 -0.057 0.000 0.329 226 F C 1.989 177.880 175.800 0.152 0.000 1.116 226 F CA -0.237 57.814 58.000 0.084 0.000 1.155 226 F CB 0.367 39.242 39.000 -0.209 0.000 1.106 226 F HN -0.184 nan 8.300 nan 0.000 0.538 227 S N -1.430 114.406 115.700 0.227 0.000 2.501 227 S HA -0.022 4.414 4.470 -0.057 0.000 0.220 227 S C 1.501 176.191 174.600 0.150 0.000 0.997 227 S CA 1.125 59.459 58.200 0.225 0.000 0.919 227 S CB -0.543 62.826 63.200 0.282 0.000 0.778 227 S HN 0.375 nan 8.310 nan 0.000 0.523 228 T N -1.548 113.021 114.554 0.025 0.000 3.447 228 T HA 0.350 4.666 4.350 -0.057 0.000 0.218 228 T C 0.527 175.117 174.700 -0.183 0.000 0.972 228 T CA 0.308 62.352 62.100 -0.094 0.000 1.264 228 T CB -0.234 68.500 68.868 -0.224 0.000 1.284 228 T HN 0.196 nan 8.240 nan 0.000 0.361 229 S N 1.081 116.674 115.700 -0.179 0.000 2.456 229 S HA 0.618 5.054 4.470 -0.057 0.000 0.316 229 S C -1.173 173.357 174.600 -0.117 0.000 1.089 229 S CA -0.886 57.179 58.200 -0.226 0.000 1.101 229 S CB -0.363 62.739 63.200 -0.163 0.000 0.995 229 S HN 0.266 nan 8.310 nan 0.000 0.468 230 F N 3.351 123.231 119.950 -0.117 0.000 2.578 230 F HA 0.326 4.818 4.527 -0.057 0.000 0.381 230 F C 1.227 176.882 175.800 -0.242 0.000 1.069 230 F CA -1.200 56.707 58.000 -0.155 0.000 1.231 230 F CB -0.474 38.575 39.000 0.082 0.000 1.086 230 F HN 0.659 nan 8.300 nan 0.000 0.564 231 A N 2.743 125.322 122.820 -0.401 0.000 2.483 231 A HA 0.108 4.394 4.320 -0.057 0.000 0.238 231 A C 0.160 177.786 177.584 0.070 0.000 1.070 231 A CA -0.545 51.372 52.037 -0.200 0.000 0.770 231 A CB -0.186 18.639 19.000 -0.290 0.000 1.008 231 A HN 0.757 nan 8.150 nan 0.000 0.497 232 D N 0.815 121.268 120.400 0.089 0.000 2.493 232 D HA -0.008 4.598 4.640 -0.057 0.000 0.240 232 D C 1.226 177.588 176.300 0.103 0.000 1.142 232 D CA 0.586 54.648 54.000 0.104 0.000 0.872 232 D CB 0.607 41.441 40.800 0.057 0.000 1.173 232 D HN 0.565 nan 8.370 nan 0.000 0.467 233 K N 1.952 122.349 120.400 -0.005 0.000 2.020 233 K HA -0.206 4.080 4.320 -0.057 0.000 0.212 233 K C 1.580 178.061 176.600 -0.199 0.000 1.050 233 K CA 1.853 57.906 56.287 -0.389 0.000 0.929 233 K CB -0.154 31.994 32.500 -0.586 0.000 0.714 233 K HN 0.548 nan 8.250 nan 0.000 0.443 234 T N 1.153 115.647 114.554 -0.101 0.000 2.720 234 T HA -0.178 4.138 4.350 -0.057 0.000 0.268 234 T C 1.765 176.461 174.700 -0.008 0.000 1.037 234 T CA 1.729 63.795 62.100 -0.057 0.000 1.144 234 T CB -0.160 68.685 68.868 -0.039 0.000 0.864 234 T HN 0.352 nan 8.240 nan 0.000 0.444 235 K N 0.048 120.465 120.400 0.027 0.000 2.002 235 K HA -0.111 4.174 4.320 -0.057 0.000 0.209 235 K C 2.095 178.749 176.600 0.090 0.000 1.048 235 K CA 1.375 57.692 56.287 0.050 0.000 0.930 235 K CB -0.342 32.194 32.500 0.061 0.000 0.714 235 K HN 0.309 nan 8.250 nan 0.000 0.438 236 F N 1.062 121.028 119.950 0.025 0.000 2.102 236 F HA -0.199 4.294 4.527 -0.057 0.000 0.298 236 F C 1.883 177.765 175.800 0.137 0.000 1.105 236 F CA 1.326 59.397 58.000 0.119 0.000 1.239 236 F CB -0.295 38.866 39.000 0.268 0.000 0.991 236 F HN -0.183 nan 8.300 nan 0.000 0.474 237 V N -0.208 119.785 119.914 0.131 0.000 2.343 237 V HA -0.319 3.767 4.120 -0.057 0.000 0.247 237 V C 2.318 178.395 176.094 -0.028 0.000 1.051 237 V CA 2.431 64.752 62.300 0.034 0.000 1.036 237 V CB -1.091 30.726 31.823 -0.011 0.000 0.654 237 V HN 0.432 nan 8.190 nan 0.000 0.451 238 T N 0.302 114.838 114.554 -0.030 0.000 2.746 238 T HA -0.157 4.158 4.350 -0.057 0.000 0.267 238 T C 2.042 176.709 174.700 -0.054 0.000 1.039 238 T CA 1.586 63.665 62.100 -0.036 0.000 1.142 238 T CB -0.404 68.447 68.868 -0.028 0.000 0.866 238 T HN 0.574 nan 8.240 nan 0.000 0.444 239 A N 0.129 122.897 122.820 -0.087 0.000 1.902 239 A HA -0.078 4.208 4.320 -0.057 0.000 0.217 239 A C 2.083 179.569 177.584 -0.165 0.000 1.181 239 A CA 1.338 53.300 52.037 -0.126 0.000 0.623 239 A CB -1.026 17.886 19.000 -0.147 0.000 0.818 239 A HN 0.617 nan 8.150 nan 0.000 0.443 240 Y N 0.414 120.513 120.300 -0.335 0.000 2.163 240 Y HA -0.205 4.311 4.550 -0.057 0.000 0.288 240 Y C 2.440 178.240 175.900 -0.167 0.000 1.136 240 Y CA 2.000 59.922 58.100 -0.297 0.000 1.147 240 Y CB -0.062 38.167 38.460 -0.385 0.000 0.987 240 Y HN 0.249 nan 8.280 nan 0.000 0.509 241 K N -0.157 120.297 120.400 0.090 0.000 2.063 241 K HA -0.253 4.033 4.320 -0.057 0.000 0.208 241 K C 1.815 178.407 176.600 -0.015 0.000 1.048 241 K CA 1.639 57.945 56.287 0.032 0.000 0.928 241 K CB -0.331 32.163 32.500 -0.009 0.000 0.713 241 K HN 0.237 nan 8.250 nan 0.000 0.442 242 N N 1.075 119.749 118.700 -0.043 0.000 2.166 242 N HA -0.159 4.547 4.740 -0.057 0.000 0.186 242 N C 1.605 177.063 175.510 -0.086 0.000 1.019 242 N CA 0.754 53.768 53.050 -0.061 0.000 0.856 242 N CB -0.096 38.354 38.487 -0.062 0.000 0.993 242 N HN 0.049 nan 8.380 nan 0.000 0.426 243 L N 0.532 121.682 121.223 -0.123 0.000 2.017 243 L HA 0.046 4.352 4.340 -0.057 0.000 0.208 243 L C 1.896 178.677 176.870 -0.147 0.000 1.073 243 L CA 1.456 56.183 54.840 -0.188 0.000 0.745 243 L CB -0.613 41.258 42.059 -0.314 0.000 0.894 243 L HN 0.237 nan 8.230 nan 0.000 0.432 244 I N -1.102 119.430 120.570 -0.063 0.000 2.226 244 I HA -0.297 3.839 4.170 -0.057 0.000 0.245 244 I C 2.414 178.496 176.117 -0.059 0.000 1.100 244 I CA 1.355 62.639 61.300 -0.026 0.000 1.374 244 I CB -0.449 37.575 38.000 0.040 0.000 1.057 244 I HN 0.222 nan 8.210 nan 0.000 0.413 245 S N 0.149 115.811 115.700 -0.062 0.000 2.370 245 S HA -0.246 4.189 4.470 -0.057 0.000 0.226 245 S C 1.905 176.447 174.600 -0.098 0.000 1.033 245 S CA 1.615 59.772 58.200 -0.073 0.000 1.011 245 S CB -0.232 62.930 63.200 -0.063 0.000 0.852 245 S HN 0.407 nan 8.310 nan 0.000 0.457 246 E N 0.991 121.125 120.200 -0.110 0.000 2.077 246 E HA -0.105 4.211 4.350 -0.057 0.000 0.193 246 E C 1.882 178.367 176.600 -0.191 0.000 0.989 246 E CA 1.173 57.490 56.400 -0.138 0.000 0.800 246 E CB -0.273 29.369 29.700 -0.097 0.000 0.746 246 E HN 0.253 nan 8.360 nan 0.000 0.452 247 V N 0.513 120.335 119.914 -0.154 0.000 2.307 247 V HA -0.214 3.872 4.120 -0.057 0.000 0.245 247 V C 2.478 178.470 176.094 -0.170 0.000 1.045 247 V CA 1.987 64.198 62.300 -0.148 0.000 1.024 247 V CB -0.541 31.270 31.823 -0.020 0.000 0.651 247 V HN 0.205 nan 8.190 nan 0.000 0.449 248 R N 0.580 121.022 120.500 -0.098 0.000 2.096 248 R HA -0.128 4.178 4.340 -0.057 0.000 0.235 248 R C 2.314 178.555 176.300 -0.098 0.000 1.127 248 R CA 1.680 57.740 56.100 -0.067 0.000 0.968 248 R CB -0.592 29.669 30.300 -0.065 0.000 0.861 248 R HN 0.428 nan 8.270 nan 0.000 0.440 249 R N -0.232 120.181 120.500 -0.146 0.000 2.090 249 R HA -0.010 4.296 4.340 -0.057 0.000 0.228 249 R C 1.407 177.587 176.300 -0.199 0.000 1.110 249 R CA 1.511 57.523 56.100 -0.147 0.000 0.973 249 R CB -0.125 30.087 30.300 -0.147 0.000 0.869 249 R HN 0.288 nan 8.270 nan 0.000 0.440 250 N N -0.368 118.104 118.700 -0.381 0.000 2.188 250 N HA -0.132 4.574 4.740 -0.057 0.000 0.184 250 N C -0.342 175.011 175.510 -0.262 0.000 1.018 250 N CA 1.150 53.879 53.050 -0.534 0.000 0.858 250 N CB 0.138 37.908 38.487 -1.194 0.000 0.989 250 N HN 0.187 nan 8.380 nan 0.000 0.426 251 Y N -0.808 119.523 120.300 0.051 0.000 2.705 251 Y HA 0.395 4.911 4.550 -0.056 0.000 0.355 251 Y C -1.868 174.045 175.900 0.022 0.000 1.039 251 Y CA -2.951 55.190 58.100 0.069 0.000 1.233 251 Y CB 1.223 39.751 38.460 0.114 0.000 1.103 251 Y HN -0.080 nan 8.280 nan 0.000 0.624 252 P HA -0.139 nan 4.420 nan 0.000 0.218 252 P C 0.501 177.816 177.300 0.025 0.000 1.146 252 P CA 1.740 64.865 63.100 0.042 0.000 0.813 252 P CB 0.498 32.217 31.700 0.031 0.000 0.778 253 D N -1.840 118.594 120.400 0.056 0.000 2.398 253 D HA 0.172 4.778 4.640 -0.057 0.000 0.210 253 D C 0.777 177.068 176.300 -0.014 0.000 1.094 253 D CA -0.004 54.002 54.000 0.010 0.000 0.839 253 D CB 0.017 40.842 40.800 0.042 0.000 0.963 253 D HN 0.068 nan 8.370 nan 0.000 0.506 254 A N 1.103 123.956 122.820 0.055 0.000 2.407 254 A HA 0.139 4.425 4.320 -0.057 0.000 0.248 254 A C 0.109 177.670 177.584 -0.038 0.000 1.082 254 A CA -0.123 51.964 52.037 0.083 0.000 0.785 254 A CB 0.126 19.240 19.000 0.190 0.000 1.020 254 A HN 0.152 nan 8.150 nan 0.000 0.489 255 H N 1.530 120.626 119.070 0.043 0.000 2.668 255 H HA 0.312 4.834 4.556 -0.057 0.000 0.303 255 H C -0.615 174.708 175.328 -0.008 0.000 1.074 255 H CA 0.349 56.406 56.048 0.015 0.000 1.406 255 H CB 0.758 30.629 29.762 0.181 0.000 1.442 255 H HN 0.457 nan 8.280 nan 0.000 0.482 256 I N 4.569 125.049 120.570 -0.150 0.000 2.362 256 I HA 0.146 4.282 4.170 -0.057 0.000 0.289 256 I C -0.543 175.477 176.117 -0.162 0.000 0.994 256 I CA -0.461 60.811 61.300 -0.047 0.000 1.158 256 I CB 0.828 38.798 38.000 -0.050 0.000 1.315 256 I HN 0.319 nan 8.210 nan 0.000 0.451 257 F N 5.036 125.087 119.950 0.169 0.000 2.388 257 F HA 0.351 4.844 4.527 -0.056 0.000 0.358 257 F C 0.077 175.972 175.800 0.159 0.000 1.122 257 F CA -0.539 57.574 58.000 0.189 0.000 1.056 257 F CB 1.151 40.239 39.000 0.147 0.000 1.155 257 F HN 0.353 nan 8.300 nan 0.000 0.461 258 C N 3.151 122.615 119.300 0.273 0.000 2.265 258 C HA 0.613 5.039 4.460 -0.057 0.000 0.332 258 C C -0.155 174.936 174.990 0.168 0.000 1.248 258 C CA -0.977 58.220 59.018 0.297 0.000 1.727 258 C CB -0.773 27.114 27.740 0.245 0.000 2.348 258 C HN 0.842 nan 8.230 nan 0.000 0.519 259 C N 3.343 122.760 119.300 0.196 0.000 2.507 259 C HA 0.796 5.222 4.460 -0.057 0.000 0.319 259 C C -0.075 174.972 174.990 0.095 0.000 1.208 259 C CA -0.561 58.434 59.018 -0.039 0.000 1.619 259 C CB 0.992 28.796 27.740 0.107 0.000 2.230 259 C HN 0.695 nan 8.230 nan 0.000 0.492 260 V N 2.621 122.498 119.914 -0.062 0.000 2.540 260 V HA 0.972 5.058 4.120 -0.057 0.000 0.302 260 V C 0.392 176.563 176.094 0.128 0.000 1.035 260 V CA 0.784 63.158 62.300 0.123 0.000 0.873 260 V CB 1.271 33.217 31.823 0.205 0.000 0.992 260 V HN 1.476 nan 8.190 nan 0.000 0.428 261 G N 6.000 114.919 108.800 0.198 0.000 2.423 261 G HA2 0.051 3.977 3.960 -0.057 0.000 0.684 261 G HA3 0.051 3.977 3.960 -0.057 0.000 0.684 261 G C -2.910 172.089 174.900 0.165 0.000 1.309 261 G CA -0.072 45.142 45.100 0.190 0.000 0.950 261 G HN 0.530 nan 8.290 nan 0.000 0.587 262 P HA 0.237 nan 4.420 nan 0.000 0.280 262 P C 1.286 178.635 177.300 0.082 0.000 1.431 262 P CA 0.021 63.159 63.100 0.064 0.000 1.058 262 P CB 0.253 31.945 31.700 -0.014 0.000 1.521 263 M N -0.904 118.743 119.600 0.079 0.000 2.435 263 M HA 0.125 4.571 4.480 -0.057 0.000 0.265 263 M C 1.065 177.460 176.300 0.160 0.000 1.104 263 M CA 0.542 55.900 55.300 0.097 0.000 1.140 263 M CB -0.051 32.559 32.600 0.017 0.000 1.372 263 M HN -0.094 nan 8.290 nan 0.000 0.456 264 L N 1.861 123.166 121.223 0.137 0.000 2.467 264 L HA 0.073 4.379 4.340 -0.057 0.000 0.270 264 L C -0.423 176.555 176.870 0.181 0.000 1.205 264 L CA -0.070 54.840 54.840 0.118 0.000 0.828 264 L CB 0.265 42.326 42.059 0.002 0.000 1.101 264 L HN 0.330 nan 8.230 nan 0.000 0.479 265 W N 1.447 122.733 121.300 -0.022 0.000 3.042 265 W HA 0.622 5.248 4.660 -0.057 0.000 0.342 265 W C 0.142 176.642 176.519 -0.032 0.000 1.240 265 W CA -0.367 56.963 57.345 -0.024 0.000 1.166 265 W CB 0.013 29.458 29.460 -0.024 0.000 1.469 265 W HN 0.792 nan 8.180 nan 0.000 0.579 266 G N 1.323 110.125 108.800 0.004 0.000 2.582 266 G HA2 -0.361 3.564 3.960 -0.057 0.000 0.288 266 G HA3 -0.361 3.564 3.960 -0.057 0.000 0.288 266 G C 0.676 175.352 174.900 -0.374 0.000 1.247 266 G CA 1.573 46.539 45.100 -0.222 0.000 0.972 266 G HN 0.882 nan 8.290 nan 0.000 0.557 267 T N 1.397 115.708 114.554 -0.405 0.000 2.788 267 T HA 0.021 4.337 4.350 -0.057 0.000 0.268 267 T C 2.557 176.800 174.700 -0.762 0.000 1.044 267 T CA 2.474 64.326 62.100 -0.414 0.000 1.139 267 T CB -0.837 67.923 68.868 -0.181 0.000 0.867 267 T HN 1.357 nan 8.240 nan 0.000 0.454 268 G N 1.479 109.771 108.800 -0.847 0.000 2.440 268 G HA2 -0.160 3.765 3.960 -0.057 0.000 0.218 268 G HA3 -0.160 3.765 3.960 -0.057 0.000 0.218 268 G C 1.511 175.957 174.900 -0.757 0.000 1.154 268 G CA 0.849 45.397 45.100 -0.920 0.000 0.767 268 G HN 0.434 nan 8.290 nan 0.000 0.552 269 L N 0.928 121.831 121.223 -0.532 0.000 2.027 269 L HA 0.009 4.315 4.340 -0.057 0.000 0.206 269 L C 2.109 178.711 176.870 -0.447 0.000 1.074 269 L CA 2.205 56.814 54.840 -0.386 0.000 0.745 269 L CB -0.577 41.368 42.059 -0.189 0.000 0.898 269 L HN 0.082 nan 8.230 nan 0.000 0.433 270 D N -0.310 119.826 120.400 -0.439 0.000 2.123 270 D HA -0.203 4.403 4.640 -0.057 0.000 0.196 270 D C 2.335 178.280 176.300 -0.590 0.000 0.992 270 D CA 1.782 55.540 54.000 -0.403 0.000 0.833 270 D CB -0.263 40.350 40.800 -0.312 0.000 0.954 270 D HN 0.380 nan 8.370 nan 0.000 0.455 271 L N 0.136 120.844 121.223 -0.858 0.000 2.027 271 L HA -0.160 4.146 4.340 -0.057 0.000 0.206 271 L C 2.823 178.713 176.870 -1.634 0.000 1.074 271 L CA 0.781 54.855 54.840 -1.275 0.000 0.745 271 L CB -0.457 40.775 42.059 -1.379 0.000 0.898 271 L HN 0.166 nan 8.230 nan 0.000 0.433 272 C N 0.282 118.604 119.300 -1.630 0.000 2.413 272 C HA -0.213 4.213 4.460 -0.057 0.000 0.276 272 C C 3.168 177.824 174.990 -0.556 0.000 1.236 272 C CA 1.316 59.576 59.018 -1.264 0.000 1.735 272 C CB -0.784 26.412 27.740 -0.908 0.000 2.031 272 C HN 0.481 nan 8.230 nan 0.000 0.474 273 R N 0.164 120.407 120.500 -0.429 0.000 2.083 273 R HA -0.145 4.161 4.340 -0.057 0.000 0.237 273 R C 2.499 178.600 176.300 -0.332 0.000 1.137 273 R CA 2.161 58.109 56.100 -0.254 0.000 0.951 273 R CB -0.784 29.403 30.300 -0.188 0.000 0.851 273 R HN 0.576 nan 8.270 nan 0.000 0.434 274 S N -0.546 114.930 115.700 -0.374 0.000 2.359 274 S HA -0.168 4.268 4.470 -0.057 0.000 0.224 274 S C 1.867 176.428 174.600 -0.064 0.000 1.035 274 S CA 1.256 59.309 58.200 -0.244 0.000 1.018 274 S CB -0.341 62.714 63.200 -0.242 0.000 0.876 274 S HN 0.461 nan 8.310 nan 0.000 0.448 275 Y N 1.362 121.538 120.300 -0.207 0.000 2.163 275 Y HA 0.034 4.550 4.550 -0.057 0.000 0.288 275 Y C 2.693 178.571 175.900 -0.037 0.000 1.136 275 Y CA 0.250 58.320 58.100 -0.050 0.000 1.147 275 Y CB -1.391 37.117 38.460 0.081 0.000 0.987 275 Y HN 0.111 nan 8.280 nan 0.000 0.509 276 V N 0.131 120.099 119.914 0.091 0.000 2.427 276 V HA -0.257 3.829 4.120 -0.057 0.000 0.248 276 V C 2.414 178.353 176.094 -0.258 0.000 1.051 276 V CA 2.362 64.599 62.300 -0.105 0.000 1.048 276 V CB -1.405 30.451 31.823 0.056 0.000 0.666 276 V HN 0.579 nan 8.190 nan 0.000 0.456 277 T N -1.765 112.536 114.554 -0.421 0.000 2.904 277 T HA -0.207 4.109 4.350 -0.057 0.000 0.267 277 T C 1.717 176.253 174.700 -0.275 0.000 1.059 277 T CA 1.515 63.285 62.100 -0.549 0.000 1.137 277 T CB -0.249 68.185 68.868 -0.723 0.000 0.879 277 T HN 0.601 nan 8.240 nan 0.000 0.467 278 E N 0.805 120.901 120.200 -0.174 0.000 2.077 278 E HA -0.116 4.200 4.350 -0.057 0.000 0.193 278 E C 2.158 178.692 176.600 -0.109 0.000 0.989 278 E CA 1.121 57.458 56.400 -0.106 0.000 0.800 278 E CB -0.248 29.426 29.700 -0.043 0.000 0.746 278 E HN 0.385 nan 8.360 nan 0.000 0.452 279 V N 0.517 120.353 119.914 -0.128 0.000 2.287 279 V HA -0.282 3.804 4.120 -0.057 0.000 0.248 279 V C 2.420 178.429 176.094 -0.143 0.000 1.053 279 V CA 1.669 63.878 62.300 -0.151 0.000 1.027 279 V CB -0.403 31.253 31.823 -0.277 0.000 0.646 279 V HN 0.231 nan 8.190 nan 0.000 0.447 280 V N 0.386 120.206 119.914 -0.157 0.000 2.295 280 V HA -0.290 3.796 4.120 -0.057 0.000 0.246 280 V C 2.088 178.121 176.094 -0.103 0.000 1.049 280 V CA 2.563 64.795 62.300 -0.113 0.000 1.024 280 V CB -1.060 30.732 31.823 -0.052 0.000 0.648 280 V HN 0.623 nan 8.190 nan 0.000 0.447 281 N N 0.069 118.705 118.700 -0.107 0.000 2.104 281 N HA -0.203 4.503 4.740 -0.057 0.000 0.190 281 N C 1.484 176.947 175.510 -0.078 0.000 1.024 281 N CA 1.541 54.538 53.050 -0.087 0.000 0.853 281 N CB -0.186 38.247 38.487 -0.091 0.000 1.008 281 N HN 0.479 nan 8.380 nan 0.000 0.424 282 D N 0.270 120.622 120.400 -0.080 0.000 2.117 282 D HA -0.066 4.540 4.640 -0.057 0.000 0.198 282 D C 1.972 178.230 176.300 -0.070 0.000 0.982 282 D CA 0.695 54.654 54.000 -0.068 0.000 0.828 282 D CB -0.552 40.209 40.800 -0.065 0.000 0.967 282 D HN 0.304 nan 8.370 nan 0.000 0.464 283 C N 0.666 119.917 119.300 -0.081 0.000 2.413 283 C HA -0.119 4.307 4.460 -0.057 0.000 0.276 283 C C 2.397 177.331 174.990 -0.094 0.000 1.248 283 C CA 0.599 59.564 59.018 -0.088 0.000 1.742 283 C CB -1.390 26.288 27.740 -0.104 0.000 2.017 283 C HN 0.429 nan 8.230 nan 0.000 0.481 284 N N 0.027 118.670 118.700 -0.096 0.000 2.120 284 N HA -0.126 4.580 4.740 -0.057 0.000 0.188 284 N C 2.021 177.492 175.510 -0.065 0.000 1.024 284 N CA 0.926 53.923 53.050 -0.088 0.000 0.852 284 N CB -0.197 38.245 38.487 -0.074 0.000 1.003 284 N HN 0.513 nan 8.380 nan 0.000 0.424 285 R N 0.500 120.965 120.500 -0.058 0.000 2.115 285 R HA 0.059 4.365 4.340 -0.057 0.000 0.230 285 R C 1.798 178.070 176.300 -0.046 0.000 1.111 285 R CA 0.849 56.920 56.100 -0.047 0.000 0.976 285 R CB -0.042 30.231 30.300 -0.045 0.000 0.870 285 R HN 0.125 nan 8.270 nan 0.000 0.445 286 S N -1.096 114.573 115.700 -0.052 0.000 2.515 286 S HA 0.035 4.471 4.470 -0.057 0.000 0.231 286 S C 1.153 175.723 174.600 -0.051 0.000 0.987 286 S CA 0.960 59.130 58.200 -0.049 0.000 0.936 286 S CB 0.711 63.880 63.200 -0.052 0.000 0.766 286 S HN 0.697 nan 8.310 nan 0.000 0.528 287 G N 1.115 109.880 108.800 -0.057 0.000 2.227 287 G HA2 -0.151 3.775 3.960 -0.057 0.000 0.168 287 G HA3 -0.151 3.775 3.960 -0.057 0.000 0.168 287 G C -0.366 174.490 174.900 -0.073 0.000 1.006 287 G CA -0.226 44.840 45.100 -0.056 0.000 0.684 287 G HN 0.409 nan 8.290 nan 0.000 0.489 288 D N 1.286 121.631 120.400 -0.092 0.000 2.456 288 D HA 0.451 5.057 4.640 -0.057 0.000 0.219 288 D C 1.728 177.930 176.300 -0.164 0.000 1.126 288 D CA -0.440 53.483 54.000 -0.127 0.000 0.890 288 D CB 0.289 41.007 40.800 -0.136 0.000 1.025 288 D HN 0.226 nan 8.370 nan 0.000 0.511 289 L N 2.453 123.585 121.223 -0.150 0.000 2.599 289 L HA 0.062 4.368 4.340 -0.057 0.000 0.230 289 L C 1.281 177.980 176.870 -0.284 0.000 1.141 289 L CA 0.517 55.268 54.840 -0.150 0.000 0.877 289 L CB 0.027 42.049 42.059 -0.060 0.000 1.009 289 L HN 0.057 nan 8.230 nan 0.000 0.447 290 K N 0.463 120.623 120.400 -0.401 0.000 2.811 290 K HA 0.296 4.582 4.320 -0.057 0.000 0.217 290 K C -0.748 175.277 176.600 -0.957 0.000 1.115 290 K CA -0.125 55.757 56.287 -0.674 0.000 1.179 290 K CB 0.705 32.907 32.500 -0.495 0.000 0.994 290 K HN -0.046 nan 8.250 nan 0.000 0.464 291 V N 1.533 120.858 119.914 -0.981 0.000 2.531 291 V HA 0.397 4.483 4.120 -0.057 0.000 0.301 291 V C -1.062 174.557 176.094 -0.791 0.000 1.034 291 V CA -0.971 60.884 62.300 -0.741 0.000 0.865 291 V CB 0.755 32.372 31.823 -0.343 0.000 0.995 291 V HN 0.163 nan 8.190 nan 0.000 0.424 292 Y N 3.551 123.714 120.300 -0.229 0.000 2.570 292 Y HA 0.690 5.206 4.550 -0.057 0.000 0.345 292 Y C -0.611 175.307 175.900 0.031 0.000 1.014 292 Y CA -1.454 56.554 58.100 -0.154 0.000 1.063 292 Y CB 1.717 39.959 38.460 -0.363 0.000 1.272 292 Y HN 0.574 nan 8.280 nan 0.000 0.477 293 F N 1.599 121.621 119.950 0.120 0.000 2.443 293 F HA 0.798 5.291 4.527 -0.056 0.000 0.335 293 F C -1.223 174.613 175.800 0.061 0.000 1.104 293 F CA -1.194 56.842 58.000 0.060 0.000 1.013 293 F CB 1.067 40.063 39.000 -0.005 0.000 1.136 293 F HN 0.194 nan 8.300 nan 0.000 0.470 294 V N 5.062 124.381 119.914 -0.992 0.000 2.623 294 V HA 0.345 4.431 4.120 -0.057 0.000 0.304 294 V C -0.936 174.355 176.094 -1.339 0.000 1.054 294 V CA -0.953 60.796 62.300 -0.919 0.000 0.882 294 V CB 1.672 33.149 31.823 -0.577 0.000 1.002 294 V HN 0.768 nan 8.190 nan 0.000 0.424 295 E N 3.449 123.073 120.200 -0.961 0.000 2.145 295 E HA 0.554 4.870 4.350 -0.057 0.000 0.270 295 E C -1.579 174.742 176.600 -0.464 0.000 0.906 295 E CA -0.651 55.389 56.400 -0.599 0.000 0.761 295 E CB 1.071 30.674 29.700 -0.162 0.000 1.116 295 E HN 0.513 nan 8.360 nan 0.000 0.408 296 F N 5.505 125.376 119.950 -0.132 0.000 2.421 296 F HA 0.308 4.802 4.527 -0.056 0.000 0.358 296 F C -1.868 173.897 175.800 -0.058 0.000 1.115 296 F CA -2.417 55.522 58.000 -0.102 0.000 1.160 296 F CB 0.538 39.452 39.000 -0.144 0.000 1.123 296 F HN 0.340 nan 8.300 nan 0.000 0.508 297 P HA -0.078 nan 4.420 nan 0.000 0.265 297 P C -0.378 176.973 177.300 0.084 0.000 1.187 297 P CA -0.141 63.006 63.100 0.077 0.000 0.766 297 P CB 0.447 32.181 31.700 0.056 0.000 0.820 298 Q N 2.980 122.828 119.800 0.081 0.000 2.283 298 Q HA -0.092 4.214 4.340 -0.057 0.000 0.301 298 Q C 0.199 176.249 176.000 0.083 0.000 1.063 298 Q CA 0.074 55.935 55.803 0.096 0.000 0.952 298 Q CB 0.395 29.202 28.738 0.114 0.000 1.166 298 Q HN 0.408 nan 8.270 nan 0.000 0.381 299 Q N 2.520 122.372 119.800 0.087 0.000 2.300 299 Q HA -0.011 4.295 4.340 -0.057 0.000 0.280 299 Q C -0.535 175.523 176.000 0.096 0.000 1.033 299 Q CA 0.298 56.131 55.803 0.051 0.000 0.903 299 Q CB 0.591 29.354 28.738 0.041 0.000 1.195 299 Q HN 0.669 nan 8.270 nan 0.000 0.386 300 D N 1.976 122.392 120.400 0.026 0.000 2.431 300 D HA 0.182 4.788 4.640 -0.057 0.000 0.213 300 D C 1.061 177.380 176.300 0.033 0.000 1.130 300 D CA 0.207 54.247 54.000 0.067 0.000 0.834 300 D CB 0.515 41.343 40.800 0.046 0.000 0.985 300 D HN 0.890 nan 8.370 nan 0.000 0.504 301 G N 0.723 109.415 108.800 -0.180 0.000 2.241 301 G HA2 -0.377 3.549 3.960 -0.057 0.000 0.244 301 G HA3 -0.377 3.549 3.960 -0.057 0.000 0.244 301 G C 1.286 176.049 174.900 -0.228 0.000 0.998 301 G CA 0.716 45.625 45.100 -0.318 0.000 0.621 301 G HN 0.732 nan 8.290 nan 0.000 0.519 302 S N 0.232 115.850 115.700 -0.137 0.000 2.474 302 S HA 0.098 4.534 4.470 -0.057 0.000 0.235 302 S C 1.780 176.308 174.600 -0.119 0.000 0.997 302 S CA 2.045 60.187 58.200 -0.096 0.000 0.949 302 S CB -0.395 62.773 63.200 -0.053 0.000 0.766 302 S HN 1.533 nan 8.310 nan 0.000 0.517 303 T N -1.906 112.540 114.554 -0.180 0.000 3.215 303 T HA 0.597 4.913 4.350 -0.057 0.000 0.271 303 T C 1.058 175.625 174.700 -0.222 0.000 1.012 303 T CA 0.060 62.064 62.100 -0.160 0.000 0.899 303 T CB -0.238 68.557 68.868 -0.122 0.000 1.089 303 T HN 1.064 nan 8.240 nan 0.000 0.552 304 G N 1.079 109.690 108.800 -0.315 0.000 2.697 304 G HA2 -0.073 3.853 3.960 -0.057 0.000 0.240 304 G HA3 -0.073 3.853 3.960 -0.057 0.000 0.240 304 G C -1.038 173.536 174.900 -0.544 0.000 1.346 304 G CA -0.437 44.463 45.100 -0.333 0.000 0.887 304 G HN 0.554 nan 8.290 nan 0.000 0.569 305 Y N -1.007 119.256 120.300 -0.062 0.000 2.571 305 Y HA 0.613 5.128 4.550 -0.057 0.000 0.341 305 Y C 0.980 176.864 175.900 -0.027 0.000 1.076 305 Y CA 0.032 58.101 58.100 -0.052 0.000 1.029 305 Y CB 1.542 39.898 38.460 -0.174 0.000 1.308 305 Y HN 1.043 nan 8.280 nan 0.000 0.461 306 G N 0.024 108.967 108.800 0.238 0.000 2.702 306 G HA2 0.413 4.339 3.960 -0.057 0.000 0.254 306 G HA3 0.413 4.339 3.960 -0.057 0.000 0.254 306 G C -0.857 174.160 174.900 0.196 0.000 1.380 306 G CA -0.910 44.300 45.100 0.183 0.000 1.042 306 G HN 0.588 nan 8.290 nan 0.000 0.557 307 E N 0.584 120.911 120.200 0.212 0.000 2.452 307 E HA 0.098 4.414 4.350 -0.057 0.000 0.261 307 E C -0.546 176.316 176.600 0.437 0.000 0.987 307 E CA 0.288 56.833 56.400 0.241 0.000 0.926 307 E CB 0.392 30.203 29.700 0.185 0.000 0.934 307 E HN 0.375 nan 8.360 nan 0.000 0.452 308 D N 2.215 122.824 120.400 0.349 0.000 2.811 308 D HA -0.223 4.383 4.640 -0.057 0.000 0.231 308 D C -0.598 176.020 176.300 0.530 0.000 1.157 308 D CA 1.035 55.306 54.000 0.452 0.000 0.716 308 D CB -1.092 39.998 40.800 0.484 0.000 1.077 308 D HN 0.753 nan 8.370 nan 0.000 0.428 309 W N -2.840 118.489 121.300 0.048 0.000 2.869 309 W HA -0.277 4.349 4.660 -0.057 0.000 0.285 309 W C 0.876 177.415 176.519 0.033 0.000 1.098 309 W CA 0.644 57.940 57.345 -0.081 0.000 0.571 309 W CB -2.670 26.635 29.460 -0.259 0.000 2.131 309 W HN 0.347 nan 8.180 nan 0.000 1.367 310 H N 0.113 119.333 119.070 0.249 0.000 2.671 310 H HA 0.291 4.814 4.556 -0.056 0.000 0.372 310 H C -1.577 173.885 175.328 0.224 0.000 1.227 310 H CA -1.080 55.085 56.048 0.194 0.000 1.426 310 H CB -0.417 29.446 29.762 0.168 0.000 1.480 310 H HN -0.337 nan 8.280 nan 0.000 0.611 311 P HA 0.009 nan 4.420 nan 0.000 0.268 311 P C -0.471 176.948 177.300 0.199 0.000 1.205 311 P CA -0.165 62.987 63.100 0.086 0.000 0.771 311 P CB 0.634 32.168 31.700 -0.277 0.000 0.858 312 S N 2.335 118.104 115.700 0.116 0.000 2.608 312 S HA 0.195 4.631 4.470 -0.057 0.000 0.261 312 S C 1.350 176.066 174.600 0.193 0.000 1.314 312 S CA -0.372 57.900 58.200 0.119 0.000 0.992 312 S CB -0.070 63.137 63.200 0.012 0.000 0.935 312 S HN 0.306 nan 8.310 nan 0.000 0.564 313 I N 1.072 121.719 120.570 0.130 0.000 2.226 313 I HA -0.184 3.952 4.170 -0.057 0.000 0.245 313 I C 2.864 179.034 176.117 0.088 0.000 1.100 313 I CA 1.574 62.941 61.300 0.111 0.000 1.374 313 I CB -0.892 37.124 38.000 0.026 0.000 1.057 313 I HN 0.868 nan 8.210 nan 0.000 0.413 314 A N 0.167 123.008 122.820 0.035 0.000 1.908 314 A HA -0.246 4.040 4.320 -0.057 0.000 0.218 314 A C 2.384 179.968 177.584 -0.001 0.000 1.181 314 A CA 2.622 54.663 52.037 0.007 0.000 0.627 314 A CB -1.136 17.850 19.000 -0.023 0.000 0.818 314 A HN 0.393 nan 8.150 nan 0.000 0.445 315 T N -1.059 113.482 114.554 -0.022 0.000 2.777 315 T HA -0.115 4.201 4.350 -0.057 0.000 0.266 315 T C 1.811 176.447 174.700 -0.106 0.000 1.040 315 T CA 1.339 63.389 62.100 -0.083 0.000 1.141 315 T CB -0.471 68.320 68.868 -0.129 0.000 0.868 315 T HN 0.602 nan 8.240 nan 0.000 0.444 316 H N 1.441 120.491 119.070 -0.033 0.000 2.352 316 H HA -0.063 4.460 4.556 -0.055 0.000 0.299 316 H C 2.523 177.847 175.328 -0.007 0.000 1.097 316 H CA 1.523 57.567 56.048 -0.008 0.000 1.311 316 H CB -0.069 29.712 29.762 0.032 0.000 1.377 316 H HN 0.511 nan 8.280 nan 0.000 0.504 317 Q N 0.244 120.107 119.800 0.104 0.000 2.050 317 Q HA -0.101 4.205 4.340 -0.057 0.000 0.202 317 Q C 2.729 178.752 176.000 0.038 0.000 0.980 317 Q CA 0.903 56.739 55.803 0.054 0.000 0.840 317 Q CB -0.030 28.725 28.738 0.029 0.000 0.898 317 Q HN 0.393 nan 8.270 nan 0.000 0.424 318 L N -0.024 121.207 121.223 0.013 0.000 2.042 318 L HA -0.240 4.066 4.340 -0.057 0.000 0.210 318 L C 2.504 179.394 176.870 0.033 0.000 1.076 318 L CA 1.204 56.053 54.840 0.015 0.000 0.749 318 L CB -0.405 41.652 42.059 -0.003 0.000 0.893 318 L HN 0.374 nan 8.230 nan 0.000 0.432 319 M N -0.750 118.819 119.600 -0.052 0.000 2.086 319 M HA -0.198 4.248 4.480 -0.057 0.000 0.261 319 M C 2.528 178.885 176.300 0.096 0.000 1.067 319 M CA 1.941 57.144 55.300 -0.162 0.000 1.116 319 M CB -0.502 31.656 32.600 -0.738 0.000 1.348 319 M HN 0.319 nan 8.290 nan 0.000 0.407 320 A N 0.332 123.224 122.820 0.121 0.000 1.902 320 A HA -0.188 4.098 4.320 -0.057 0.000 0.217 320 A C 1.900 179.567 177.584 0.138 0.000 1.181 320 A CA 1.815 53.957 52.037 0.175 0.000 0.623 320 A CB -0.705 18.365 19.000 0.118 0.000 0.818 320 A HN 0.552 nan 8.150 nan 0.000 0.443 321 E N -0.793 119.466 120.200 0.099 0.000 2.051 321 E HA -0.221 4.095 4.350 -0.057 0.000 0.192 321 E C 2.314 178.966 176.600 0.088 0.000 0.991 321 E CA 1.294 57.740 56.400 0.076 0.000 0.799 321 E CB -0.200 29.532 29.700 0.053 0.000 0.748 321 E HN 0.637 nan 8.360 nan 0.000 0.449 322 R N 0.782 121.358 120.500 0.126 0.000 2.070 322 R HA -0.163 4.143 4.340 -0.057 0.000 0.233 322 R C 2.425 178.784 176.300 0.099 0.000 1.137 322 R CA 1.168 57.338 56.100 0.116 0.000 0.945 322 R CB -0.276 30.128 30.300 0.174 0.000 0.845 322 R HN 0.150 nan 8.270 nan 0.000 0.430 323 L N 0.772 122.120 121.223 0.209 0.000 2.093 323 L HA -0.081 4.225 4.340 -0.057 0.000 0.208 323 L C 1.945 178.824 176.870 0.016 0.000 1.085 323 L CA 1.980 56.906 54.840 0.143 0.000 0.755 323 L CB -0.572 41.714 42.059 0.378 0.000 0.904 323 L HN 0.180 nan 8.230 nan 0.000 0.435 324 T N -0.115 114.483 114.554 0.074 0.000 2.708 324 T HA -0.175 4.141 4.350 -0.057 0.000 0.266 324 T C 1.898 176.601 174.700 0.005 0.000 1.037 324 T CA 1.483 63.615 62.100 0.053 0.000 1.146 324 T CB -0.511 68.403 68.868 0.077 0.000 0.865 324 T HN 0.534 nan 8.240 nan 0.000 0.435 325 A N 1.595 124.418 122.820 0.004 0.000 1.902 325 A HA -0.113 4.173 4.320 -0.057 0.000 0.217 325 A C 2.311 179.861 177.584 -0.056 0.000 1.181 325 A CA 1.244 53.274 52.037 -0.012 0.000 0.623 325 A CB -0.388 18.611 19.000 -0.000 0.000 0.818 325 A HN 0.337 nan 8.150 nan 0.000 0.443 326 E N 0.098 120.242 120.200 -0.093 0.000 2.058 326 E HA -0.186 4.130 4.350 -0.057 0.000 0.194 326 E C 1.997 178.462 176.600 -0.226 0.000 0.997 326 E CA 1.386 57.705 56.400 -0.136 0.000 0.801 326 E CB -0.453 29.147 29.700 -0.167 0.000 0.746 326 E HN 0.737 nan 8.360 nan 0.000 0.450 327 I N 0.951 121.289 120.570 -0.386 0.000 2.252 327 I HA -0.252 3.884 4.170 -0.057 0.000 0.245 327 I C 2.463 178.439 176.117 -0.235 0.000 1.102 327 I CA 1.047 62.083 61.300 -0.441 0.000 1.385 327 I CB -0.193 37.535 38.000 -0.453 0.000 1.064 327 I HN 0.020 nan 8.210 nan 0.000 0.414 328 K N 0.620 120.964 120.400 -0.093 0.000 2.032 328 K HA -0.249 4.037 4.320 -0.057 0.000 0.209 328 K C 2.008 178.574 176.600 -0.057 0.000 1.048 328 K CA 1.801 58.084 56.287 -0.007 0.000 0.927 328 K CB -0.416 32.105 32.500 0.036 0.000 0.712 328 K HN 0.388 nan 8.250 nan 0.000 0.441 329 N N 0.761 119.415 118.700 -0.076 0.000 2.036 329 N HA -0.200 4.506 4.740 -0.057 0.000 0.195 329 N C 1.495 176.931 175.510 -0.122 0.000 1.037 329 N CA 1.374 54.376 53.050 -0.080 0.000 0.855 329 N CB 0.171 38.612 38.487 -0.077 0.000 1.033 329 N HN 0.063 nan 8.380 nan 0.000 0.423 330 K N 0.425 120.714 120.400 -0.186 0.000 2.103 330 K HA -0.026 4.260 4.320 -0.057 0.000 0.204 330 K C 1.994 178.390 176.600 -0.340 0.000 1.052 330 K CA 0.546 56.679 56.287 -0.258 0.000 0.945 330 K CB -0.254 32.024 32.500 -0.370 0.000 0.722 330 K HN 0.251 nan 8.250 nan 0.000 0.443 331 L N -0.271 120.684 121.223 -0.446 0.000 2.477 331 L HA 0.154 4.460 4.340 -0.057 0.000 0.220 331 L C 0.971 177.685 176.870 -0.260 0.000 1.106 331 L CA 0.726 55.186 54.840 -0.633 0.000 0.851 331 L CB -0.135 41.115 42.059 -1.347 0.000 0.994 331 L HN 0.394 nan 8.230 nan 0.000 0.462 332 G N -1.293 107.445 108.800 -0.104 0.000 2.273 332 G HA2 -0.285 3.641 3.960 -0.057 0.000 0.280 332 G HA3 -0.285 3.641 3.960 -0.057 0.000 0.280 332 G C -0.221 174.817 174.900 0.230 0.000 1.047 332 G CA -0.126 45.005 45.100 0.053 0.000 0.869 332 G HN 0.254 nan 8.290 nan 0.000 0.502 333 W N 1.155 122.437 121.300 -0.029 0.000 1.603 333 W HA 0.558 5.185 4.660 -0.055 0.000 0.392 333 W C 1.041 177.552 176.519 -0.014 0.000 0.661 333 W CA -1.146 56.188 57.345 -0.019 0.000 2.021 333 W CB -0.676 28.770 29.460 -0.023 0.000 1.759 333 W HN 0.224 nan 8.180 nan 0.000 0.334 334 L N 0.000 121.330 121.223 0.178 0.000 2.949 334 L HA 0.000 4.306 4.340 -0.057 0.000 0.249 334 L CA 0.000 54.897 54.840 0.095 0.000 0.813 334 L CB 0.000 42.100 42.059 0.068 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502