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 1fpn_1_2 DATA FIRST_RESID 12 DATA SEQUENCE RIIQITRGDS TITSQDVANA IVAYGVWPHY LSSKDASAID KPSQPDTSSN DATA SEQUENCE RFYTLRSVTW SSSSKGWWWK LPDALKDMGI FGENMFYHYL GRSGYTIHVQ DATA SEQUENCE CNASKFHQGT LIVALIPEHQ IASALHGNVN VGYNYTHPGE TGREVKAETR DATA SEQUENCE LNPDLQPTEE YWLNFDGTLL GNITIFPHQF INLRSNNSAT IIAPYVNAVP DATA SEQUENCE MDSMRSHNNW SLVIIPICPL ETSSAINTIP ITISISPMCA EFSGARAKRQ 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.310 176.300 0.017 0.000 0.893 12 R CA 0.000 56.111 56.100 0.018 0.000 0.921 12 R CB 0.000 30.309 30.300 0.015 0.000 0.687 13 I N 1.849 122.426 120.570 0.012 0.000 2.371 13 I HA 0.571 4.741 4.170 -0.000 0.000 0.290 13 I C -0.230 175.890 176.117 0.005 0.000 1.028 13 I CA -0.638 60.666 61.300 0.007 0.000 1.345 13 I CB 1.490 39.491 38.000 0.001 0.000 1.407 13 I HN 0.365 nan 8.210 nan 0.000 0.501 14 I N 5.710 126.279 120.570 -0.001 0.000 2.846 14 I HA 0.387 4.557 4.170 -0.000 0.000 0.307 14 I C -0.635 175.459 176.117 -0.038 0.000 1.053 14 I CA -0.278 61.016 61.300 -0.010 0.000 1.050 14 I CB 2.006 40.006 38.000 0.001 0.000 1.239 14 I HN 0.602 nan 8.210 nan 0.000 0.439 15 Q N 6.115 125.893 119.800 -0.037 0.000 2.331 15 Q HA 0.546 4.886 4.340 -0.000 0.000 0.249 15 Q C -2.219 173.766 176.000 -0.024 0.000 0.913 15 Q CA -0.459 55.315 55.803 -0.049 0.000 0.874 15 Q CB 1.444 30.165 28.738 -0.029 0.000 1.384 15 Q HN 0.569 nan 8.270 nan 0.000 0.427 16 I N 2.609 123.159 120.570 -0.034 0.000 2.406 16 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 16 I C -0.442 175.734 176.117 0.097 0.000 0.999 16 I CA -0.492 60.840 61.300 0.054 0.000 1.124 16 I CB 2.359 40.428 38.000 0.115 0.000 1.289 16 I HN 0.475 nan 8.210 nan 0.000 0.441 17 T N 5.856 120.464 114.554 0.090 0.000 2.779 17 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 17 T C 0.518 175.261 174.700 0.073 0.000 0.987 17 T CA -0.616 61.534 62.100 0.083 0.000 0.966 17 T CB 1.642 70.533 68.868 0.039 0.000 0.933 17 T HN 0.443 nan 8.240 nan 0.000 0.442 18 R N 2.059 122.597 120.500 0.063 0.000 1.836 18 R HA 0.487 4.827 4.340 -0.000 0.000 0.128 18 R C 1.950 178.217 176.300 -0.055 0.000 2.038 18 R CA 0.214 56.273 56.100 -0.069 0.000 1.737 18 R CB -0.925 29.186 30.300 -0.315 0.000 1.399 18 R HN 0.680 nan 8.270 nan 0.000 0.485 19 G N 1.132 109.884 108.800 -0.080 0.000 2.620 19 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.200 19 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.200 19 G C 0.078 174.969 174.900 -0.014 0.000 1.710 19 G CA 0.271 45.342 45.100 -0.048 0.000 0.919 19 G HN 0.315 nan 8.290 nan 0.000 0.455 20 D N 0.673 121.065 120.400 -0.013 0.000 2.587 20 D HA 0.236 4.876 4.640 -0.000 0.000 0.233 20 D C 0.214 176.520 176.300 0.009 0.000 1.213 20 D CA 0.120 54.121 54.000 0.002 0.000 0.827 20 D CB 0.408 41.210 40.800 0.003 0.000 1.006 20 D HN 0.242 nan 8.370 nan 0.000 0.490 21 S N -0.830 114.886 115.700 0.027 0.000 2.538 21 S HA 0.686 5.156 4.470 -0.000 0.000 0.288 21 S C -0.271 174.394 174.600 0.107 0.000 1.108 21 S CA -0.561 57.682 58.200 0.071 0.000 0.971 21 S CB 2.699 65.979 63.200 0.133 0.000 1.041 21 S HN -0.144 nan 8.310 nan 0.000 0.483 22 T N 3.387 117.963 114.554 0.037 0.000 2.881 22 T HA 0.527 4.877 4.350 -0.000 0.000 0.290 22 T C -0.907 173.713 174.700 -0.134 0.000 1.000 22 T CA -0.556 61.540 62.100 -0.007 0.000 0.978 22 T CB 0.875 69.733 68.868 -0.017 0.000 0.997 22 T HN 0.608 nan 8.240 nan 0.000 0.443 23 I N 3.798 124.229 120.570 -0.231 0.000 2.412 23 I HA 0.534 4.704 4.170 -0.000 0.000 0.296 23 I C 0.681 176.631 176.117 -0.279 0.000 0.987 23 I CA -0.572 60.479 61.300 -0.415 0.000 1.180 23 I CB 1.701 39.204 38.000 -0.828 0.000 1.340 23 I HN 0.789 nan 8.210 nan 0.000 0.455 24 T N 1.513 115.935 114.554 -0.219 0.000 2.893 24 T HA 0.666 5.016 4.350 -0.000 0.000 0.293 24 T C -0.577 174.073 174.700 -0.084 0.000 1.027 24 T CA -0.840 61.183 62.100 -0.128 0.000 0.988 24 T CB 1.951 70.775 68.868 -0.073 0.000 1.043 24 T HN 0.513 nan 8.240 nan 0.000 0.461 25 S N 1.310 116.987 115.700 -0.037 0.000 2.706 25 S HA 0.269 4.739 4.470 -0.000 0.000 0.270 25 S C 0.269 174.879 174.600 0.018 0.000 1.163 25 S CA -0.605 57.611 58.200 0.026 0.000 1.042 25 S CB 1.523 64.794 63.200 0.117 0.000 1.079 25 S HN 0.788 nan 8.310 nan 0.000 0.474 26 Q N 1.928 121.736 119.800 0.013 0.000 2.482 26 Q HA 0.155 4.495 4.340 -0.000 0.000 0.209 26 Q C -0.472 175.538 176.000 0.017 0.000 0.961 26 Q CA 0.531 56.340 55.803 0.010 0.000 0.945 26 Q CB 0.255 28.996 28.738 0.006 0.000 1.012 26 Q HN 0.545 nan 8.270 nan 0.000 0.515 27 D N 0.639 121.053 120.400 0.024 0.000 2.621 27 D HA 0.124 4.764 4.640 -0.000 0.000 0.274 27 D C -0.866 175.454 176.300 0.033 0.000 1.215 27 D CA 0.021 54.036 54.000 0.026 0.000 0.810 27 D CB 1.152 41.966 40.800 0.023 0.000 1.248 27 D HN -0.018 nan 8.370 nan 0.000 0.517 28 V N -1.482 118.455 119.914 0.037 0.000 3.109 28 V HA 0.948 5.068 4.120 -0.000 0.000 0.317 28 V C -0.001 176.115 176.094 0.037 0.000 1.074 28 V CA -0.808 61.519 62.300 0.044 0.000 1.033 28 V CB 1.872 33.727 31.823 0.054 0.000 1.111 28 V HN 0.250 nan 8.190 nan 0.000 0.458 29 A N 1.785 124.628 122.820 0.038 0.000 2.360 29 A HA 0.438 4.758 4.320 -0.000 0.000 0.309 29 A C 0.155 177.758 177.584 0.032 0.000 1.311 29 A CA -0.646 51.413 52.037 0.038 0.000 0.805 29 A CB -0.391 18.640 19.000 0.051 0.000 1.144 29 A HN 0.901 nan 8.150 nan 0.000 0.486 30 N N 1.766 120.485 118.700 0.031 0.000 2.225 30 N HA 0.054 4.794 4.740 -0.000 0.000 0.257 30 N C 0.940 176.467 175.510 0.028 0.000 1.252 30 N CA 0.938 54.007 53.050 0.033 0.000 0.833 30 N CB 0.556 39.062 38.487 0.032 0.000 1.068 30 N HN 0.891 nan 8.380 nan 0.000 0.468 31 A N 3.538 126.381 122.820 0.037 0.000 2.641 31 A HA -0.098 4.222 4.320 -0.000 0.000 0.228 31 A C 0.401 177.990 177.584 0.008 0.000 1.049 31 A CA 0.489 52.542 52.037 0.028 0.000 0.779 31 A CB 0.143 19.177 19.000 0.057 0.000 0.947 31 A HN 0.561 nan 8.150 nan 0.000 0.498 32 I N 2.363 122.911 120.570 -0.036 0.000 2.404 32 I HA 0.297 4.467 4.170 -0.000 0.000 0.293 32 I C -0.228 175.840 176.117 -0.082 0.000 0.992 32 I CA -0.356 60.903 61.300 -0.068 0.000 1.149 32 I CB 1.658 39.578 38.000 -0.133 0.000 1.315 32 I HN 0.322 nan 8.210 nan 0.000 0.446 33 V N 6.727 126.614 119.914 -0.045 0.000 2.294 33 V HA 0.357 4.477 4.120 -0.000 0.000 0.272 33 V C 0.762 176.808 176.094 -0.080 0.000 1.027 33 V CA -0.947 61.318 62.300 -0.058 0.000 0.823 33 V CB 1.106 32.978 31.823 0.080 0.000 1.030 33 V HN 0.869 nan 8.190 nan 0.000 0.457 34 A N 4.564 127.285 122.820 -0.165 0.000 2.580 34 A HA 0.213 4.533 4.320 -0.000 0.000 0.244 34 A C 0.516 178.075 177.584 -0.042 0.000 1.045 34 A CA 0.415 52.315 52.037 -0.228 0.000 0.761 34 A CB -0.812 18.029 19.000 -0.266 0.000 0.962 34 A HN 1.075 nan 8.150 nan 0.000 0.512 35 Y N 0.303 120.663 120.300 0.101 0.000 4.538 35 Y HA -0.287 4.263 4.550 -0.000 0.000 0.225 35 Y C 1.740 177.698 175.900 0.098 0.000 1.074 35 Y CA 1.534 59.700 58.100 0.111 0.000 1.942 35 Y CB -1.801 36.745 38.460 0.143 0.000 1.618 35 Y HN 2.195 nan 8.280 nan 0.000 0.642 36 G N -1.389 107.513 108.800 0.170 0.000 2.166 36 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.260 36 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.260 36 G C -0.137 174.878 174.900 0.192 0.000 0.986 36 G CA 0.238 45.434 45.100 0.159 0.000 0.683 36 G HN 0.718 nan 8.290 nan 0.000 0.527 37 V N 1.025 121.067 119.914 0.213 0.000 2.409 37 V HA 0.509 4.629 4.120 -0.000 0.000 0.291 37 V C 0.366 176.599 176.094 0.232 0.000 1.020 37 V CA -1.229 61.215 62.300 0.240 0.000 0.848 37 V CB 1.656 33.630 31.823 0.251 0.000 0.990 37 V HN 0.320 nan 8.190 nan 0.000 0.430 38 W N 6.878 128.249 121.300 0.120 0.000 2.238 38 W HA 0.333 4.993 4.660 0.000 0.000 0.321 38 W C -2.412 174.177 176.519 0.117 0.000 1.293 38 W CA -2.040 55.355 57.345 0.083 0.000 1.204 38 W CB 1.609 31.101 29.460 0.053 0.000 1.167 38 W HN 0.393 nan 8.180 nan 0.000 0.553 39 P HA -0.016 nan 4.420 nan 0.000 0.267 39 P C -1.393 175.882 177.300 -0.042 0.000 1.200 39 P CA 0.984 63.935 63.100 -0.249 0.000 0.772 39 P CB 0.527 31.979 31.700 -0.413 0.000 0.855 40 H N -1.674 117.353 119.070 -0.072 0.000 3.042 40 H HA 0.449 5.005 4.556 0.000 0.000 0.346 40 H C -1.150 174.104 175.328 -0.123 0.000 1.294 40 H CA -0.992 55.009 56.048 -0.079 0.000 1.141 40 H CB -0.028 29.761 29.762 0.044 0.000 1.872 40 H HN 0.248 nan 8.280 nan 0.000 0.541 41 Y N 0.634 120.984 120.300 0.083 0.000 2.457 41 Y HA 0.068 4.618 4.550 -0.000 0.000 0.341 41 Y C 0.769 176.706 175.900 0.061 0.000 1.240 41 Y CA -0.695 57.402 58.100 -0.005 0.000 1.437 41 Y CB 0.562 39.020 38.460 -0.003 0.000 1.328 41 Y HN 0.586 nan 8.280 nan 0.000 0.588 42 L N 2.870 124.187 121.223 0.157 0.000 2.513 42 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 42 L C 0.324 177.256 176.870 0.103 0.000 1.187 42 L CA 0.389 55.283 54.840 0.090 0.000 0.895 42 L CB 0.388 42.434 42.059 -0.021 0.000 1.147 42 L HN 0.571 nan 8.230 nan 0.000 0.483 43 S N 2.391 118.159 115.700 0.113 0.000 2.580 43 S HA 0.186 4.656 4.470 -0.000 0.000 0.274 43 S C 1.378 176.001 174.600 0.039 0.000 1.329 43 S CA -0.033 58.210 58.200 0.072 0.000 1.036 43 S CB 0.855 64.092 63.200 0.063 0.000 0.919 43 S HN 0.948 nan 8.310 nan 0.000 0.515 44 S N 3.633 119.348 115.700 0.024 0.000 2.447 44 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 44 S C 1.673 176.282 174.600 0.016 0.000 1.006 44 S CA 0.962 59.170 58.200 0.014 0.000 0.957 44 S CB -0.373 62.831 63.200 0.007 0.000 0.773 44 S HN 0.831 nan 8.310 nan 0.000 0.507 45 K N 0.915 121.327 120.400 0.020 0.000 2.217 45 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 45 K C 0.547 177.161 176.600 0.023 0.000 1.051 45 K CA 1.530 57.828 56.287 0.019 0.000 0.952 45 K CB -0.134 32.376 32.500 0.017 0.000 0.736 45 K HN 0.270 nan 8.250 nan 0.000 0.453 46 D N 0.409 120.828 120.400 0.031 0.000 2.392 46 D HA 0.127 4.767 4.640 -0.000 0.000 0.206 46 D C 0.102 176.420 176.300 0.030 0.000 1.046 46 D CA 0.179 54.201 54.000 0.037 0.000 0.865 46 D CB 0.391 41.225 40.800 0.056 0.000 0.969 46 D HN 0.264 nan 8.370 nan 0.000 0.509 47 A N 0.385 123.218 122.820 0.022 0.000 2.507 47 A HA 0.251 4.571 4.320 -0.000 0.000 0.235 47 A C 1.423 179.016 177.584 0.015 0.000 1.070 47 A CA 0.563 52.607 52.037 0.011 0.000 0.768 47 A CB 0.658 19.660 19.000 0.004 0.000 1.011 47 A HN 0.103 nan 8.150 nan 0.000 0.502 48 S N 0.869 116.577 115.700 0.013 0.000 3.066 48 S HA 0.438 4.908 4.470 -0.000 0.000 0.235 48 S C 1.132 175.746 174.600 0.025 0.000 0.995 48 S CA 0.781 58.994 58.200 0.022 0.000 0.835 48 S CB -0.704 62.513 63.200 0.027 0.000 0.814 48 S HN 1.750 nan 8.310 nan 0.000 0.594 49 A N 1.952 124.786 122.820 0.024 0.000 2.531 49 A HA 0.381 4.701 4.320 -0.000 0.000 0.236 49 A C 0.920 178.519 177.584 0.024 0.000 1.062 49 A CA 0.319 52.376 52.037 0.035 0.000 0.760 49 A CB -0.499 18.522 19.000 0.034 0.000 0.995 49 A HN 0.866 nan 8.150 nan 0.000 0.501 50 I N -0.933 119.656 120.570 0.031 0.000 3.976 50 I HA 0.223 4.393 4.170 -0.000 0.000 0.337 50 I C -0.228 175.901 176.117 0.021 0.000 1.359 50 I CA -0.466 60.847 61.300 0.022 0.000 1.098 50 I CB -0.103 37.910 38.000 0.022 0.000 1.027 50 I HN 0.549 nan 8.210 nan 0.000 0.394 51 D N 1.580 121.997 120.400 0.028 0.000 2.277 51 D HA 0.239 4.879 4.640 -0.000 0.000 0.250 51 D C -0.588 175.719 176.300 0.012 0.000 1.032 51 D CA -0.628 53.388 54.000 0.027 0.000 0.947 51 D CB 1.208 42.037 40.800 0.049 0.000 1.159 51 D HN 0.073 nan 8.370 nan 0.000 0.460 52 K N 1.027 121.431 120.400 0.007 0.000 2.447 52 K HA 0.183 4.503 4.320 -0.000 0.000 0.281 52 K C -2.080 174.510 176.600 -0.017 0.000 1.031 52 K CA -0.952 55.327 56.287 -0.013 0.000 1.019 52 K CB 0.236 32.728 32.500 -0.013 0.000 0.918 52 K HN 0.369 nan 8.250 nan 0.000 0.476 53 P HA 0.062 nan 4.420 nan 0.000 0.284 53 P C -0.696 176.560 177.300 -0.073 0.000 1.253 53 P CA -0.561 62.497 63.100 -0.070 0.000 0.800 53 P CB 1.404 33.034 31.700 -0.116 0.000 0.961 54 S N 2.078 117.751 115.700 -0.045 0.000 2.545 54 S HA 0.197 4.667 4.470 -0.000 0.000 0.275 54 S C -0.415 174.189 174.600 0.007 0.000 1.299 54 S CA -0.379 57.815 58.200 -0.010 0.000 1.048 54 S CB -0.227 62.990 63.200 0.029 0.000 0.938 54 S HN 0.320 nan 8.310 nan 0.000 0.496 55 Q N 4.672 124.466 119.800 -0.010 0.000 2.558 55 Q HA 0.279 4.619 4.340 -0.000 0.000 0.252 55 Q C -1.800 174.250 176.000 0.083 0.000 1.015 55 Q CA -1.846 53.967 55.803 0.017 0.000 0.720 55 Q CB 1.388 30.022 28.738 -0.174 0.000 1.215 55 Q HN 0.552 nan 8.270 nan 0.000 0.500 56 P HA -0.170 nan 4.420 nan 0.000 0.228 56 P C 0.128 177.505 177.300 0.128 0.000 1.151 56 P CA 0.906 64.089 63.100 0.139 0.000 0.770 56 P CB 0.357 32.161 31.700 0.174 0.000 0.786 57 D N -0.490 119.999 120.400 0.149 0.000 3.528 57 D HA -0.227 4.413 4.640 -0.000 0.000 0.163 57 D C 1.177 177.533 176.300 0.094 0.000 1.069 57 D CA 2.977 57.052 54.000 0.126 0.000 1.082 57 D CB -1.507 39.349 40.800 0.094 0.000 0.538 57 D HN 0.222 nan 8.370 nan 0.000 0.579 58 T N -2.362 112.229 114.554 0.062 0.000 2.946 58 T HA -0.037 4.313 4.350 -0.000 0.000 0.271 58 T C 1.857 176.581 174.700 0.040 0.000 1.104 58 T CA 2.015 64.135 62.100 0.033 0.000 1.114 58 T CB -0.329 68.552 68.868 0.022 0.000 0.867 58 T HN 0.201 nan 8.240 nan 0.000 0.513 59 S N 1.177 116.923 115.700 0.077 0.000 2.470 59 S HA 0.044 4.514 4.470 -0.000 0.000 0.225 59 S C 2.256 176.958 174.600 0.170 0.000 1.006 59 S CA 0.826 59.087 58.200 0.102 0.000 0.934 59 S CB -0.134 63.126 63.200 0.099 0.000 0.778 59 S HN 0.867 nan 8.310 nan 0.000 0.517 60 S N 0.481 116.302 115.700 0.201 0.000 2.575 60 S HA 0.215 4.685 4.470 -0.000 0.000 0.230 60 S C 0.227 174.962 174.600 0.225 0.000 1.062 60 S CA -0.433 57.978 58.200 0.353 0.000 0.913 60 S CB -0.091 63.395 63.200 0.476 0.000 0.837 60 S HN 0.213 nan 8.310 nan 0.000 0.487 61 N N 3.752 122.499 118.700 0.078 0.000 3.034 61 N HA 0.335 5.075 4.740 -0.000 0.000 0.265 61 N C -0.243 175.148 175.510 -0.197 0.000 1.166 61 N CA -0.119 52.891 53.050 -0.067 0.000 1.081 61 N CB 0.260 38.718 38.487 -0.048 0.000 1.378 61 N HN 0.691 nan 8.380 nan 0.000 0.520 62 R N -1.070 119.220 120.500 -0.351 0.000 2.781 62 R HA 0.456 4.796 4.340 -0.000 0.000 0.269 62 R C -1.190 174.721 176.300 -0.648 0.000 1.025 62 R CA -0.740 55.099 56.100 -0.436 0.000 0.914 62 R CB 0.682 30.772 30.300 -0.350 0.000 1.236 62 R HN -0.129 nan 8.270 nan 0.000 0.465 63 F N 1.132 120.856 119.950 -0.377 0.000 2.427 63 F HA 0.324 4.851 4.527 -0.000 0.000 0.352 63 F C -0.380 175.190 175.800 -0.383 0.000 1.100 63 F CA 0.024 57.837 58.000 -0.312 0.000 1.191 63 F CB 0.796 39.692 39.000 -0.173 0.000 1.128 63 F HN 0.272 nan 8.300 nan 0.000 0.533 64 Y N 1.543 121.929 120.300 0.143 0.000 2.328 64 Y HA 0.305 4.855 4.550 -0.000 0.000 0.336 64 Y C 0.230 176.156 175.900 0.044 0.000 0.960 64 Y CA -0.975 57.164 58.100 0.064 0.000 1.134 64 Y CB 1.731 40.197 38.460 0.009 0.000 1.166 64 Y HN 0.390 nan 8.280 nan 0.000 0.464 65 T N 5.566 120.219 114.554 0.164 0.000 2.771 65 T HA 0.455 4.805 4.350 -0.000 0.000 0.291 65 T C 0.115 174.832 174.700 0.029 0.000 0.954 65 T CA -0.566 61.566 62.100 0.053 0.000 1.045 65 T CB 0.184 69.062 68.868 0.016 0.000 0.917 65 T HN 0.369 nan 8.240 nan 0.000 0.484 66 L N 1.976 123.173 121.223 -0.043 0.000 2.448 66 L HA 0.547 4.887 4.340 -0.000 0.000 0.258 66 L C 1.149 178.000 176.870 -0.032 0.000 1.104 66 L CA -1.286 53.529 54.840 -0.042 0.000 0.800 66 L CB 0.401 42.386 42.059 -0.123 0.000 1.241 66 L HN 0.431 nan 8.230 nan 0.000 0.472 67 R N 0.656 121.167 120.500 0.017 0.000 2.502 67 R HA 0.068 4.408 4.340 -0.000 0.000 0.292 67 R C -0.409 175.900 176.300 0.015 0.000 0.998 67 R CA -0.099 56.020 56.100 0.032 0.000 1.056 67 R CB 0.463 30.805 30.300 0.069 0.000 0.939 67 R HN 0.641 nan 8.270 nan 0.000 0.411 68 S N 2.577 118.270 115.700 -0.011 0.000 2.579 68 S HA 0.175 4.645 4.470 -0.000 0.000 0.275 68 S C -0.086 174.504 174.600 -0.018 0.000 1.345 68 S CA -0.709 57.466 58.200 -0.042 0.000 1.031 68 S CB 1.225 64.402 63.200 -0.039 0.000 0.892 68 S HN 0.503 nan 8.310 nan 0.000 0.529 69 V N 0.273 120.137 119.914 -0.082 0.000 2.919 69 V HA 0.735 4.855 4.120 -0.000 0.000 0.316 69 V C -0.118 175.952 176.094 -0.040 0.000 1.077 69 V CA -0.755 61.497 62.300 -0.080 0.000 0.977 69 V CB 1.700 33.318 31.823 -0.342 0.000 1.039 69 V HN 0.684 nan 8.190 nan 0.000 0.441 70 T N 3.750 118.376 114.554 0.120 0.000 2.767 70 T HA 0.348 4.698 4.350 -0.000 0.000 0.284 70 T C -0.988 173.963 174.700 0.418 0.000 0.973 70 T CA 0.145 62.366 62.100 0.202 0.000 0.996 70 T CB 0.773 69.747 68.868 0.177 0.000 0.927 70 T HN 0.827 nan 8.240 nan 0.000 0.456 71 W N 5.374 126.775 121.300 0.168 0.000 2.316 71 W HA 0.575 5.235 4.660 -0.000 0.000 0.308 71 W C 0.112 176.752 176.519 0.202 0.000 1.106 71 W CA -1.367 56.156 57.345 0.296 0.000 1.262 71 W CB 0.194 29.782 29.460 0.212 0.000 1.233 71 W HN 0.670 nan 8.180 nan 0.000 0.447 72 S N 2.374 118.378 115.700 0.506 0.000 2.745 72 S HA 0.428 4.898 4.470 -0.000 0.000 0.306 72 S C 0.885 175.590 174.600 0.175 0.000 1.137 72 S CA -0.018 58.296 58.200 0.189 0.000 0.900 72 S CB 1.370 64.666 63.200 0.161 0.000 1.176 72 S HN 0.538 nan 8.310 nan 0.000 0.520 73 S N 0.343 116.082 115.700 0.065 0.000 2.507 73 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 73 S C 1.418 176.077 174.600 0.099 0.000 0.988 73 S CA 0.996 59.237 58.200 0.068 0.000 0.944 73 S CB -0.908 62.305 63.200 0.021 0.000 0.762 73 S HN 1.242 nan 8.310 nan 0.000 0.526 74 S N -0.015 115.741 115.700 0.092 0.000 2.554 74 S HA 0.352 4.822 4.470 -0.000 0.000 0.226 74 S C 0.282 174.887 174.600 0.009 0.000 0.980 74 S CA -0.607 57.622 58.200 0.048 0.000 0.939 74 S CB -0.117 63.100 63.200 0.029 0.000 0.832 74 S HN 0.250 nan 8.310 nan 0.000 0.486 75 S N 2.360 118.101 115.700 0.069 0.000 2.549 75 S HA 0.327 4.797 4.470 -0.000 0.000 0.283 75 S C 0.796 175.218 174.600 -0.297 0.000 1.320 75 S CA -0.503 57.631 58.200 -0.109 0.000 1.058 75 S CB 0.866 64.116 63.200 0.084 0.000 0.882 75 S HN 0.292 nan 8.310 nan 0.000 0.498 76 K N 1.080 121.139 120.400 -0.569 0.000 2.399 76 K HA 0.326 4.646 4.320 -0.000 0.000 0.196 76 K C 0.872 176.979 176.600 -0.822 0.000 1.103 76 K CA 0.390 56.222 56.287 -0.758 0.000 0.986 76 K CB 0.769 32.704 32.500 -0.940 0.000 0.952 76 K HN 0.841 nan 8.250 nan 0.000 0.541 77 G N -0.063 108.162 108.800 -0.957 0.000 2.339 77 G HA2 0.280 4.240 3.960 -0.000 0.000 0.302 77 G HA3 0.280 4.240 3.960 -0.000 0.000 0.302 77 G C -1.883 172.563 174.900 -0.758 0.000 1.425 77 G CA -0.999 43.706 45.100 -0.659 0.000 0.899 77 G HN -0.024 nan 8.290 nan 0.000 0.619 78 W N -0.274 121.002 121.300 -0.041 0.000 3.118 78 W HA 0.717 5.377 4.660 -0.000 0.000 0.328 78 W C -0.794 175.577 176.519 -0.247 0.000 1.239 78 W CA -1.233 55.910 57.345 -0.336 0.000 1.176 78 W CB 2.129 31.322 29.460 -0.445 0.000 1.433 78 W HN 0.938 nan 8.180 nan 0.000 0.562 79 W N 0.520 121.562 121.300 -0.430 0.000 3.118 79 W HA 0.672 5.332 4.660 -0.000 0.000 0.328 79 W C -1.899 174.317 176.519 -0.505 0.000 1.239 79 W CA -1.514 55.664 57.345 -0.278 0.000 1.176 79 W CB 1.300 30.601 29.460 -0.266 0.000 1.433 79 W HN 0.406 nan 8.180 nan 0.000 0.562 80 W N 1.373 122.938 121.300 0.441 0.000 3.031 80 W HA 0.474 5.134 4.660 -0.000 0.000 0.337 80 W C -0.792 175.882 176.519 0.259 0.000 1.187 80 W CA -1.083 56.434 57.345 0.287 0.000 1.166 80 W CB 3.010 32.516 29.460 0.076 0.000 1.437 80 W HN 0.131 nan 8.180 nan 0.000 0.551 81 K N 1.785 122.417 120.400 0.387 0.000 2.316 81 K HA 0.684 5.004 4.320 -0.000 0.000 0.251 81 K C -0.896 175.765 176.600 0.103 0.000 0.934 81 K CA -0.844 55.541 56.287 0.163 0.000 0.802 81 K CB 2.503 35.021 32.500 0.030 0.000 1.171 81 K HN 0.254 nan 8.250 nan 0.000 0.426 82 L N 3.373 124.628 121.223 0.053 0.000 2.346 82 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 82 L C -1.691 175.250 176.870 0.119 0.000 1.007 82 L CA -1.958 52.886 54.840 0.006 0.000 0.818 82 L CB 2.008 43.916 42.059 -0.253 0.000 1.284 82 L HN 0.487 nan 8.230 nan 0.000 0.424 83 P HA -0.046 nan 4.420 nan 0.000 0.249 83 P C 0.670 178.109 177.300 0.231 0.000 1.229 83 P CA 0.352 63.621 63.100 0.281 0.000 0.788 83 P CB 0.310 32.288 31.700 0.463 0.000 1.072 84 D N 1.766 122.273 120.400 0.178 0.000 2.157 84 D HA -0.231 4.409 4.640 -0.000 0.000 0.191 84 D C 2.007 178.427 176.300 0.200 0.000 1.004 84 D CA 1.967 56.090 54.000 0.204 0.000 0.854 84 D CB -0.588 40.282 40.800 0.117 0.000 0.936 84 D HN 0.060 nan 8.370 nan 0.000 0.446 85 A N -0.436 122.483 122.820 0.165 0.000 2.076 85 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 85 A C 2.024 179.675 177.584 0.112 0.000 1.160 85 A CA 1.049 53.183 52.037 0.161 0.000 0.653 85 A CB -0.491 18.593 19.000 0.140 0.000 0.801 85 A HN 0.440 nan 8.150 nan 0.000 0.455 86 L N -0.608 120.690 121.223 0.124 0.000 2.769 86 L HA 0.082 4.422 4.340 -0.000 0.000 0.240 86 L C 1.885 178.885 176.870 0.216 0.000 1.163 86 L CA 0.320 55.219 54.840 0.100 0.000 0.962 86 L CB -0.041 42.036 42.059 0.030 0.000 1.258 86 L HN 0.484 nan 8.230 nan 0.000 0.513 87 K N -0.816 119.735 120.400 0.251 0.000 2.360 87 K HA -0.161 4.159 4.320 -0.000 0.000 0.201 87 K C 0.356 177.145 176.600 0.316 0.000 1.046 87 K CA 1.536 58.025 56.287 0.335 0.000 0.945 87 K CB -0.011 32.770 32.500 0.468 0.000 0.750 87 K HN 0.162 nan 8.250 nan 0.000 0.464 88 D N 0.016 120.520 120.400 0.174 0.000 2.440 88 D HA 0.147 4.787 4.640 -0.000 0.000 0.216 88 D C -0.509 175.808 176.300 0.028 0.000 1.150 88 D CA -0.031 54.034 54.000 0.108 0.000 0.832 88 D CB 0.430 41.279 40.800 0.081 0.000 0.992 88 D HN 0.066 nan 8.370 nan 0.000 0.502 89 M N 0.840 120.405 119.600 -0.058 0.000 2.206 89 M HA 0.324 4.804 4.480 -0.000 0.000 0.353 89 M C 1.238 177.380 176.300 -0.263 0.000 1.242 89 M CA -0.181 54.926 55.300 -0.321 0.000 1.179 89 M CB 0.106 32.181 32.600 -0.875 0.000 1.374 89 M HN 0.124 nan 8.290 nan 0.000 0.427 90 G N 3.963 112.750 108.800 -0.022 0.000 2.602 90 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.317 90 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.317 90 G C 1.027 176.012 174.900 0.142 0.000 1.327 90 G CA -0.082 45.091 45.100 0.121 0.000 0.971 90 G HN 0.581 nan 8.290 nan 0.000 0.540 91 I N -0.016 120.677 120.570 0.205 0.000 2.361 91 I HA -0.067 4.103 4.170 -0.000 0.000 0.251 91 I C 2.517 178.723 176.117 0.149 0.000 1.133 91 I CA 2.005 63.400 61.300 0.158 0.000 1.413 91 I CB -1.172 36.925 38.000 0.162 0.000 1.073 91 I HN 0.470 nan 8.210 nan 0.000 0.424 92 F N 1.925 121.946 119.950 0.119 0.000 2.102 92 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 92 F C 2.470 178.274 175.800 0.006 0.000 1.105 92 F CA 1.841 59.911 58.000 0.116 0.000 1.239 92 F CB -0.665 38.463 39.000 0.213 0.000 0.991 92 F HN 0.062 nan 8.300 nan 0.000 0.474 93 G N 0.037 108.916 108.800 0.132 0.000 2.440 93 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 93 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 93 G C 1.535 176.473 174.900 0.062 0.000 1.154 93 G CA 0.942 46.094 45.100 0.087 0.000 0.767 93 G HN 0.344 nan 8.290 nan 0.000 0.552 94 E N 1.178 121.428 120.200 0.082 0.000 2.038 94 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 94 E C 2.409 179.064 176.600 0.092 0.000 1.000 94 E CA 0.750 57.254 56.400 0.173 0.000 0.803 94 E CB -0.523 29.276 29.700 0.165 0.000 0.750 94 E HN 0.392 nan 8.360 nan 0.000 0.448 95 N N 0.688 119.243 118.700 -0.242 0.000 2.149 95 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 95 N C 1.929 177.079 175.510 -0.600 0.000 1.019 95 N CA 0.858 53.562 53.050 -0.577 0.000 0.857 95 N CB -0.249 37.328 38.487 -1.518 0.000 0.997 95 N HN 0.184 nan 8.380 nan 0.000 0.426 96 M N -0.461 118.752 119.600 -0.644 0.000 2.202 96 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 96 M C 0.859 176.853 176.300 -0.510 0.000 1.063 96 M CA 1.687 56.664 55.300 -0.538 0.000 1.097 96 M CB 0.005 32.172 32.600 -0.722 0.000 1.382 96 M HN 0.032 nan 8.290 nan 0.000 0.413 97 F N -2.821 117.102 119.950 -0.045 0.000 2.731 97 F HA 0.058 4.585 4.527 0.000 0.000 0.298 97 F C 1.098 176.810 175.800 -0.147 0.000 1.106 97 F CA -0.063 57.892 58.000 -0.076 0.000 1.329 97 F CB 0.176 39.094 39.000 -0.136 0.000 1.100 97 F HN 0.019 nan 8.300 nan 0.000 0.592 98 Y N -1.143 119.152 120.300 -0.008 0.000 2.517 98 Y HA 0.085 4.635 4.550 -0.000 0.000 0.281 98 Y C 0.286 175.984 175.900 -0.336 0.000 1.125 98 Y CA 0.352 58.344 58.100 -0.179 0.000 1.283 98 Y CB -0.238 38.039 38.460 -0.305 0.000 1.042 98 Y HN -0.047 nan 8.280 nan 0.000 0.547 99 H N -2.774 116.373 119.070 0.128 0.000 2.569 99 H HA 0.137 4.693 4.556 -0.000 0.000 0.357 99 H C 0.214 175.647 175.328 0.175 0.000 1.153 99 H CA -0.826 55.309 56.048 0.144 0.000 1.193 99 H CB 1.026 30.872 29.762 0.141 0.000 1.602 99 H HN -0.065 nan 8.280 nan 0.000 0.523 100 Y N 2.101 122.516 120.300 0.191 0.000 2.184 100 Y HA 0.130 4.680 4.550 -0.000 0.000 0.290 100 Y C -0.363 175.617 175.900 0.134 0.000 1.129 100 Y CA 1.132 59.309 58.100 0.127 0.000 1.144 100 Y CB 0.050 38.568 38.460 0.096 0.000 0.995 100 Y HN 0.389 nan 8.280 nan 0.000 0.513 101 L N 0.359 121.490 121.223 -0.152 0.000 2.334 101 L HA 0.708 5.048 4.340 -0.000 0.000 0.273 101 L C 0.228 177.054 176.870 -0.073 0.000 1.013 101 L CA -0.512 54.168 54.840 -0.267 0.000 0.816 101 L CB 1.876 43.745 42.059 -0.318 0.000 1.278 101 L HN 0.174 nan 8.230 nan 0.000 0.431 102 G N 1.180 109.893 108.800 -0.145 0.000 2.695 102 G HA2 0.765 4.725 3.960 -0.000 0.000 0.290 102 G HA3 0.765 4.725 3.960 -0.000 0.000 0.290 102 G C -1.968 172.697 174.900 -0.391 0.000 1.410 102 G CA -0.599 44.334 45.100 -0.279 0.000 0.844 102 G HN 0.533 nan 8.290 nan 0.000 0.478 103 R N -0.627 119.519 120.500 -0.590 0.000 2.561 103 R HA 0.623 4.963 4.340 -0.000 0.000 0.266 103 R C -1.772 174.211 176.300 -0.529 0.000 1.091 103 R CA -0.452 55.233 56.100 -0.692 0.000 0.927 103 R CB 1.909 31.720 30.300 -0.815 0.000 1.240 103 R HN 0.868 nan 8.270 nan 0.000 0.449 104 S N 1.445 116.933 115.700 -0.354 0.000 2.552 104 S HA 0.691 5.161 4.470 -0.000 0.000 0.272 104 S C -1.112 173.240 174.600 -0.413 0.000 1.150 104 S CA -0.133 57.859 58.200 -0.346 0.000 0.849 104 S CB 1.603 64.659 63.200 -0.240 0.000 1.113 104 S HN 0.818 nan 8.310 nan 0.000 0.458 105 G N 0.941 109.408 108.800 -0.554 0.000 2.820 105 G HA2 0.803 4.763 3.960 -0.000 0.000 0.291 105 G HA3 0.803 4.763 3.960 -0.000 0.000 0.291 105 G C -1.970 172.416 174.900 -0.856 0.000 1.323 105 G CA -0.560 44.240 45.100 -0.499 0.000 1.055 105 G HN 0.620 nan 8.290 nan 0.000 0.520 106 Y N -2.121 118.036 120.300 -0.238 0.000 2.609 106 Y HA 0.516 5.066 4.550 0.000 0.000 0.336 106 Y C -0.117 175.581 175.900 -0.336 0.000 1.129 106 Y CA -0.855 57.073 58.100 -0.287 0.000 1.040 106 Y CB 2.437 40.736 38.460 -0.268 0.000 1.310 106 Y HN 0.459 nan 8.280 nan 0.000 0.460 107 T N 3.207 117.684 114.554 -0.128 0.000 2.791 107 T HA 0.591 4.941 4.350 -0.000 0.000 0.288 107 T C -0.800 173.910 174.700 0.016 0.000 0.999 107 T CA -0.391 61.637 62.100 -0.119 0.000 0.952 107 T CB 0.252 69.036 68.868 -0.139 0.000 0.938 107 T HN 0.304 nan 8.240 nan 0.000 0.444 108 I N 3.402 123.959 120.570 -0.021 0.000 2.339 108 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 108 I C -0.198 175.947 176.117 0.047 0.000 0.994 108 I CA -0.597 60.686 61.300 -0.028 0.000 1.191 108 I CB 0.984 38.880 38.000 -0.173 0.000 1.343 108 I HN 0.593 nan 8.210 nan 0.000 0.458 109 H N 5.899 124.940 119.070 -0.048 0.000 2.762 109 H HA 0.571 5.127 4.556 -0.000 0.000 0.310 109 H C -1.393 173.834 175.328 -0.168 0.000 1.004 109 H CA -0.554 55.426 56.048 -0.114 0.000 1.267 109 H CB 1.087 30.734 29.762 -0.193 0.000 1.437 109 H HN 0.280 nan 8.280 nan 0.000 0.498 110 V N 6.800 126.437 119.914 -0.462 0.000 2.407 110 V HA 0.249 4.369 4.120 -0.000 0.000 0.278 110 V C -0.272 175.532 176.094 -0.484 0.000 1.037 110 V CA -0.535 61.522 62.300 -0.405 0.000 0.900 110 V CB 1.172 32.817 31.823 -0.297 0.000 0.983 110 V HN 0.800 nan 8.190 nan 0.000 0.459 111 Q N 3.766 123.345 119.800 -0.368 0.000 2.340 111 Q HA 0.672 5.012 4.340 -0.000 0.000 0.268 111 Q C -1.055 174.854 176.000 -0.151 0.000 1.031 111 Q CA -0.620 55.016 55.803 -0.278 0.000 0.804 111 Q CB 2.241 30.846 28.738 -0.222 0.000 1.286 111 Q HN 0.612 nan 8.270 nan 0.000 0.448 112 C N 4.313 123.561 119.300 -0.086 0.000 2.892 112 C HA 0.375 4.835 4.460 -0.000 0.000 0.360 112 C C -1.220 173.778 174.990 0.013 0.000 1.054 112 C CA -0.467 58.549 59.018 -0.004 0.000 1.326 112 C CB 0.275 28.059 27.740 0.074 0.000 1.806 112 C HN 1.012 nan 8.230 nan 0.000 0.490 113 N N 4.010 122.701 118.700 -0.015 0.000 2.472 113 N HA 0.827 5.567 4.740 -0.000 0.000 0.289 113 N C -0.108 175.351 175.510 -0.085 0.000 1.156 113 N CA -0.039 52.993 53.050 -0.031 0.000 0.940 113 N CB 2.345 40.812 38.487 -0.034 0.000 1.200 113 N HN 0.721 nan 8.380 nan 0.000 0.511 114 A N 0.756 123.501 122.820 -0.125 0.000 3.421 114 A HA 0.720 5.040 4.320 -0.000 0.000 0.174 114 A C -0.561 176.891 177.584 -0.221 0.000 0.804 114 A CA 0.265 52.105 52.037 -0.328 0.000 1.121 114 A CB 0.098 18.879 19.000 -0.365 0.000 1.911 114 A HN 1.009 nan 8.150 nan 0.000 0.759 115 S N -1.430 114.205 115.700 -0.108 0.000 2.656 115 S HA 0.446 4.916 4.470 -0.000 0.000 0.273 115 S C -0.530 174.202 174.600 0.220 0.000 1.168 115 S CA -0.363 57.920 58.200 0.138 0.000 0.817 115 S CB 1.189 64.564 63.200 0.290 0.000 1.146 115 S HN 0.452 nan 8.310 nan 0.000 0.475 116 K N 0.092 120.634 120.400 0.237 0.000 2.589 116 K HA 0.127 4.447 4.320 -0.000 0.000 0.192 116 K C -0.406 176.144 176.600 -0.084 0.000 1.029 116 K CA 0.647 56.978 56.287 0.073 0.000 1.031 116 K CB -0.510 31.994 32.500 0.006 0.000 0.821 116 K HN 0.615 nan 8.250 nan 0.000 0.502 117 F N -0.266 119.743 119.950 0.099 0.000 2.698 117 F HA 0.203 4.730 4.527 -0.000 0.000 0.304 117 F C 0.105 175.877 175.800 -0.047 0.000 1.108 117 F CA -0.540 57.476 58.000 0.026 0.000 1.263 117 F CB 0.233 39.231 39.000 -0.004 0.000 1.013 117 F HN -0.039 nan 8.300 nan 0.000 0.532 118 H N 0.180 119.292 119.070 0.071 0.000 2.622 118 H HA 0.578 5.134 4.556 -0.000 0.000 0.363 118 H C -0.459 174.853 175.328 -0.027 0.000 1.151 118 H CA -0.793 55.256 56.048 0.001 0.000 1.184 118 H CB 1.502 31.247 29.762 -0.028 0.000 1.643 118 H HN 0.129 nan 8.280 nan 0.000 0.531 119 Q N 1.422 121.258 119.800 0.060 0.000 2.389 119 Q HA 0.766 5.106 4.340 -0.000 0.000 0.277 119 Q C -1.026 174.997 176.000 0.039 0.000 1.082 119 Q CA -1.401 54.430 55.803 0.047 0.000 0.810 119 Q CB 3.290 32.041 28.738 0.023 0.000 1.374 119 Q HN 0.850 nan 8.270 nan 0.000 0.422 120 G N 0.576 109.452 108.800 0.127 0.000 2.340 120 G HA2 0.477 4.437 3.960 -0.000 0.000 0.298 120 G HA3 0.477 4.437 3.960 -0.000 0.000 0.298 120 G C -1.539 173.617 174.900 0.427 0.000 1.498 120 G CA -0.511 44.751 45.100 0.271 0.000 0.847 120 G HN 0.579 nan 8.290 nan 0.000 0.594 121 T N 0.771 115.635 114.554 0.516 0.000 3.071 121 T HA 0.609 4.959 4.350 -0.000 0.000 0.311 121 T C -0.387 174.486 174.700 0.288 0.000 1.042 121 T CA -0.477 61.851 62.100 0.381 0.000 1.028 121 T CB 1.347 70.387 68.868 0.287 0.000 1.068 121 T HN 0.545 nan 8.240 nan 0.000 0.451 122 L N 3.014 124.341 121.223 0.173 0.000 2.334 122 L HA 0.669 5.009 4.340 -0.000 0.000 0.273 122 L C -0.449 176.447 176.870 0.044 0.000 1.013 122 L CA -1.172 53.664 54.840 -0.007 0.000 0.816 122 L CB 1.664 43.612 42.059 -0.186 0.000 1.278 122 L HN 0.509 nan 8.230 nan 0.000 0.431 123 I N 2.418 122.962 120.570 -0.043 0.000 2.354 123 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 123 I C -0.655 175.379 176.117 -0.138 0.000 0.989 123 I CA -0.742 60.406 61.300 -0.253 0.000 1.188 123 I CB 1.983 39.839 38.000 -0.241 0.000 1.342 123 I HN 0.189 nan 8.210 nan 0.000 0.457 124 V N 6.132 125.949 119.914 -0.162 0.000 2.313 124 V HA 0.638 4.758 4.120 -0.000 0.000 0.278 124 V C 0.196 176.257 176.094 -0.055 0.000 1.017 124 V CA -0.389 61.864 62.300 -0.079 0.000 0.823 124 V CB 1.189 32.954 31.823 -0.097 0.000 1.010 124 V HN 0.833 nan 8.190 nan 0.000 0.443 125 A N 5.532 128.342 122.820 -0.017 0.000 2.374 125 A HA 0.887 5.207 4.320 -0.000 0.000 0.317 125 A C -1.013 176.542 177.584 -0.049 0.000 1.094 125 A CA -0.625 51.416 52.037 0.007 0.000 0.765 125 A CB 1.577 20.598 19.000 0.036 0.000 1.268 125 A HN 0.747 nan 8.150 nan 0.000 0.438 126 L N 3.148 124.327 121.223 -0.073 0.000 2.316 126 L HA 0.507 4.847 4.340 -0.000 0.000 0.280 126 L C -1.252 175.612 176.870 -0.009 0.000 1.006 126 L CA -0.400 54.366 54.840 -0.123 0.000 0.836 126 L CB 0.893 42.726 42.059 -0.376 0.000 1.221 126 L HN 0.651 nan 8.230 nan 0.000 0.418 127 I N 6.669 127.182 120.570 -0.094 0.000 2.354 127 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 127 I C -2.183 173.895 176.117 -0.065 0.000 0.989 127 I CA -2.002 59.049 61.300 -0.416 0.000 1.188 127 I CB 2.109 39.533 38.000 -0.959 0.000 1.342 127 I HN 0.360 nan 8.210 nan 0.000 0.457 128 P HA 0.141 nan 4.420 nan 0.000 0.284 128 P C -0.756 176.413 177.300 -0.218 0.000 1.253 128 P CA -0.062 62.819 63.100 -0.364 0.000 0.800 128 P CB 0.775 32.203 31.700 -0.453 0.000 0.961 129 E N 0.024 120.104 120.200 -0.201 0.000 2.210 129 E HA -0.269 4.081 4.350 -0.000 0.000 0.201 129 E C -0.184 176.402 176.600 -0.024 0.000 1.339 129 E CA 0.821 57.180 56.400 -0.069 0.000 0.699 129 E CB -2.488 27.186 29.700 -0.043 0.000 1.126 129 E HN 0.689 nan 8.360 nan 0.000 0.355 130 H N 1.090 120.049 119.070 -0.184 0.000 3.118 130 H HA 0.151 4.707 4.556 -0.000 0.000 0.266 130 H C 0.389 175.594 175.328 -0.204 0.000 1.465 130 H CA -0.166 55.752 56.048 -0.216 0.000 1.460 130 H CB 0.369 29.958 29.762 -0.288 0.000 1.661 130 H HN 0.195 nan 8.280 nan 0.000 0.516 131 Q N 5.768 125.463 119.800 -0.175 0.000 2.402 131 Q HA 0.072 4.412 4.340 -0.000 0.000 0.238 131 Q C -0.108 175.705 176.000 -0.312 0.000 1.126 131 Q CA -0.905 54.772 55.803 -0.210 0.000 0.904 131 Q CB 0.085 28.762 28.738 -0.101 0.000 1.357 131 Q HN 0.587 nan 8.270 nan 0.000 0.491 132 I N 2.415 122.719 120.570 -0.443 0.000 2.892 132 I HA -0.016 4.154 4.170 -0.000 0.000 0.287 132 I C 0.678 176.684 176.117 -0.186 0.000 1.205 132 I CA 0.279 61.334 61.300 -0.408 0.000 1.409 132 I CB 0.210 37.943 38.000 -0.445 0.000 1.367 132 I HN 0.570 nan 8.210 nan 0.000 0.597 133 A N 5.073 127.826 122.820 -0.112 0.000 2.293 133 A HA 0.622 4.942 4.320 -0.000 0.000 0.302 133 A C 0.253 177.818 177.584 -0.032 0.000 1.119 133 A CA -0.482 51.517 52.037 -0.062 0.000 0.823 133 A CB 0.438 19.405 19.000 -0.055 0.000 1.097 133 A HN 0.792 nan 8.150 nan 0.000 0.491 134 S N 0.505 116.189 115.700 -0.028 0.000 2.617 134 S HA 0.518 4.988 4.470 -0.000 0.000 0.269 134 S C 1.197 175.786 174.600 -0.018 0.000 1.292 134 S CA -0.184 58.003 58.200 -0.022 0.000 1.010 134 S CB 1.381 64.564 63.200 -0.029 0.000 0.944 134 S HN 1.434 nan 8.310 nan 0.000 0.536 135 A N 1.554 124.361 122.820 -0.020 0.000 1.877 135 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 135 A C 0.988 178.565 177.584 -0.012 0.000 1.186 135 A CA 0.841 52.871 52.037 -0.010 0.000 0.620 135 A CB -0.818 18.168 19.000 -0.023 0.000 0.822 135 A HN 0.771 nan 8.150 nan 0.000 0.443 136 L N -0.988 120.205 121.223 -0.051 0.000 2.448 136 L HA 0.405 4.745 4.340 -0.000 0.000 0.258 136 L C 0.630 177.444 176.870 -0.094 0.000 1.104 136 L CA -1.065 53.719 54.840 -0.093 0.000 0.800 136 L CB 0.584 42.509 42.059 -0.225 0.000 1.241 136 L HN 0.680 nan 8.230 nan 0.000 0.472 137 H N -0.959 118.108 119.070 -0.005 0.000 2.500 137 H HA 0.754 5.310 4.556 -0.000 0.000 0.351 137 H C 0.271 175.597 175.328 -0.003 0.000 1.281 137 H CA -0.139 55.906 56.048 -0.005 0.000 1.368 137 H CB 0.656 30.416 29.762 -0.002 0.000 1.616 137 H HN 0.762 nan 8.280 nan 0.000 0.591 138 G N 0.027 108.865 108.800 0.063 0.000 2.698 138 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.225 138 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.225 138 G C -0.525 174.364 174.900 -0.019 0.000 1.345 138 G CA -0.284 44.825 45.100 0.016 0.000 0.871 138 G HN 0.939 nan 8.290 nan 0.000 0.540 139 N N 0.529 119.219 118.700 -0.017 0.000 3.050 139 N HA 0.384 5.124 4.740 -0.000 0.000 0.289 139 N C 0.395 175.889 175.510 -0.026 0.000 1.209 139 N CA 0.542 53.584 53.050 -0.014 0.000 1.154 139 N CB -0.491 37.994 38.487 -0.003 0.000 1.444 139 N HN 1.383 nan 8.380 nan 0.000 0.529 140 V N -0.338 119.554 119.914 -0.036 0.000 2.960 140 V HA 0.727 4.847 4.120 -0.000 0.000 0.315 140 V C -0.179 175.905 176.094 -0.018 0.000 1.087 140 V CA -1.085 61.194 62.300 -0.036 0.000 0.982 140 V CB 2.138 33.921 31.823 -0.067 0.000 1.039 140 V HN 0.276 nan 8.190 nan 0.000 0.437 141 N N 0.007 118.705 118.700 -0.002 0.000 2.525 141 N HA 0.582 5.322 4.740 -0.000 0.000 0.270 141 N C -1.330 174.200 175.510 0.033 0.000 1.321 141 N CA -0.454 52.602 53.050 0.012 0.000 0.797 141 N CB 2.405 40.904 38.487 0.022 0.000 1.529 141 N HN 0.690 nan 8.380 nan 0.000 0.491 142 V N 1.090 121.029 119.914 0.042 0.000 2.508 142 V HA 0.419 4.539 4.120 -0.000 0.000 0.281 142 V C 1.331 177.521 176.094 0.160 0.000 1.041 142 V CA -0.525 61.826 62.300 0.085 0.000 1.016 142 V CB 0.503 32.360 31.823 0.056 0.000 0.984 142 V HN 0.692 nan 8.190 nan 0.000 0.478 143 G N 2.466 111.426 108.800 0.265 0.000 2.442 143 G HA2 0.142 4.102 3.960 -0.000 0.000 0.249 143 G HA3 0.142 4.102 3.960 -0.000 0.000 0.249 143 G C 0.331 175.413 174.900 0.302 0.000 1.263 143 G CA -0.129 45.161 45.100 0.317 0.000 0.846 143 G HN 0.815 nan 8.290 nan 0.000 0.555 144 Y N 2.542 122.919 120.300 0.129 0.000 2.096 144 Y HA -0.332 4.218 4.550 -0.000 0.000 0.278 144 Y C 2.564 178.545 175.900 0.135 0.000 1.192 144 Y CA 2.633 60.814 58.100 0.135 0.000 1.143 144 Y CB 0.098 38.565 38.460 0.012 0.000 0.963 144 Y HN 0.543 nan 8.280 nan 0.000 0.505 145 N N -0.667 118.086 118.700 0.088 0.000 2.149 145 N HA -0.222 4.518 4.740 -0.000 0.000 0.188 145 N C 1.494 176.826 175.510 -0.296 0.000 1.019 145 N CA 1.911 54.859 53.050 -0.169 0.000 0.857 145 N CB -0.791 37.435 38.487 -0.435 0.000 0.997 145 N HN 0.563 nan 8.380 nan 0.000 0.426 146 Y N 0.361 120.728 120.300 0.112 0.000 2.516 146 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 146 Y C 1.947 177.934 175.900 0.146 0.000 1.131 146 Y CA 0.941 59.098 58.100 0.094 0.000 1.281 146 Y CB -0.134 38.376 38.460 0.084 0.000 1.013 146 Y HN 0.103 nan 8.280 nan 0.000 0.554 147 T N -4.098 110.555 114.554 0.166 0.000 3.176 147 T HA 0.164 4.514 4.350 -0.000 0.000 0.263 147 T C -0.205 174.328 174.700 -0.278 0.000 1.021 147 T CA -0.068 62.060 62.100 0.047 0.000 0.905 147 T CB -0.540 68.249 68.868 -0.133 0.000 1.057 147 T HN 0.282 nan 8.240 nan 0.000 0.558 148 H N 1.337 120.370 119.070 -0.062 0.000 2.616 148 H HA 0.305 4.861 4.556 -0.000 0.000 0.229 148 H C -2.004 173.316 175.328 -0.013 0.000 1.418 148 H CA -1.420 54.580 56.048 -0.081 0.000 1.248 148 H CB 1.144 30.742 29.762 -0.274 0.000 1.822 148 H HN 0.156 nan 8.280 nan 0.000 0.522 149 P HA 0.070 nan 4.420 nan 0.000 0.233 149 P C 1.038 178.368 177.300 0.049 0.000 1.167 149 P CA 1.311 64.413 63.100 0.003 0.000 0.770 149 P CB 0.814 32.436 31.700 -0.130 0.000 0.837 150 G N 2.187 111.055 108.800 0.113 0.000 2.593 150 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.237 150 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.237 150 G C 0.787 175.797 174.900 0.184 0.000 1.312 150 G CA 0.307 45.494 45.100 0.145 0.000 0.896 150 G HN 0.363 nan 8.290 nan 0.000 0.574 151 E N -1.177 119.126 120.200 0.172 0.000 2.333 151 E HA -0.054 4.296 4.350 -0.000 0.000 0.198 151 E C 2.083 178.862 176.600 0.298 0.000 1.007 151 E CA 1.877 58.406 56.400 0.215 0.000 0.845 151 E CB -0.411 29.362 29.700 0.121 0.000 0.766 151 E HN 0.455 nan 8.360 nan 0.000 0.507 152 T N 0.467 115.125 114.554 0.173 0.000 2.867 152 T HA 0.093 4.443 4.350 -0.000 0.000 0.268 152 T C 1.052 175.746 174.700 -0.008 0.000 1.057 152 T CA 1.025 63.189 62.100 0.107 0.000 1.136 152 T CB -0.546 68.333 68.868 0.018 0.000 0.874 152 T HN 0.642 nan 8.240 nan 0.000 0.466 153 G N 1.266 109.960 108.800 -0.177 0.000 2.698 153 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.233 153 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.233 153 G C -0.372 174.032 174.900 -0.827 0.000 1.352 153 G CA -0.110 44.468 45.100 -0.870 0.000 0.879 153 G HN 0.700 nan 8.290 nan 0.000 0.567 154 R N 0.035 119.792 120.500 -1.238 0.000 2.628 154 R HA 0.632 4.972 4.340 -0.000 0.000 0.288 154 R C -0.450 175.330 176.300 -0.866 0.000 0.980 154 R CA -0.283 55.146 56.100 -1.118 0.000 0.891 154 R CB 1.552 30.742 30.300 -1.850 0.000 1.188 154 R HN 0.869 nan 8.270 nan 0.000 0.450 155 E N 3.570 123.471 120.200 -0.499 0.000 2.212 155 E HA 0.294 4.644 4.350 -0.000 0.000 0.268 155 E C -1.118 175.274 176.600 -0.347 0.000 0.902 155 E CA -0.947 55.216 56.400 -0.395 0.000 0.779 155 E CB 1.795 31.395 29.700 -0.168 0.000 1.172 155 E HN 0.381 nan 8.360 nan 0.000 0.409 156 V N 4.245 123.941 119.914 -0.363 0.000 2.450 156 V HA 0.116 4.236 4.120 -0.000 0.000 0.281 156 V C 0.000 175.994 176.094 -0.167 0.000 1.019 156 V CA 0.413 62.614 62.300 -0.165 0.000 1.062 156 V CB 0.306 32.042 31.823 -0.146 0.000 0.979 156 V HN 0.607 nan 8.190 nan 0.000 0.477 157 K N 3.710 124.061 120.400 -0.081 0.000 2.443 157 K HA 0.726 5.046 4.320 -0.000 0.000 0.252 157 K C -0.350 176.245 176.600 -0.009 0.000 0.933 157 K CA -0.349 55.904 56.287 -0.057 0.000 0.792 157 K CB 1.918 34.386 32.500 -0.053 0.000 1.185 157 K HN 0.681 nan 8.250 nan 0.000 0.425 158 A N 4.349 127.172 122.820 0.006 0.000 3.079 158 A HA 0.370 4.690 4.320 -0.000 0.000 0.315 158 A C -1.207 176.390 177.584 0.022 0.000 1.334 158 A CA -0.360 51.699 52.037 0.035 0.000 1.048 158 A CB -0.480 18.557 19.000 0.061 0.000 1.156 158 A HN 0.714 nan 8.150 nan 0.000 0.523 159 E N -0.404 119.803 120.200 0.011 0.000 2.593 159 E HA 0.354 4.704 4.350 -0.000 0.000 0.362 159 E C -0.372 176.229 176.600 0.002 0.000 0.962 159 E CA -0.180 56.225 56.400 0.008 0.000 0.760 159 E CB -1.051 28.654 29.700 0.007 0.000 1.521 159 E HN 0.831 nan 8.360 nan 0.000 0.384 160 T N 1.779 116.334 114.554 0.001 0.000 1.048 160 T HA -0.285 4.065 4.350 -0.000 0.000 0.714 160 T C 0.104 174.797 174.700 -0.011 0.000 0.982 160 T CA 0.990 63.087 62.100 -0.004 0.000 3.779 160 T CB -0.880 67.989 68.868 0.002 0.000 2.136 160 T HN 0.727 nan 8.240 nan 0.000 0.373 161 R N 3.056 123.541 120.500 -0.026 0.000 3.234 161 R HA 0.885 5.225 4.340 -0.000 0.000 0.223 161 R C 0.447 176.727 176.300 -0.033 0.000 1.644 161 R CA -1.111 54.970 56.100 -0.031 0.000 1.009 161 R CB 0.494 30.757 30.300 -0.061 0.000 1.959 161 R HN 0.570 nan 8.270 nan 0.000 0.534 162 L N 0.445 121.648 121.223 -0.034 0.000 2.286 162 L HA 0.377 4.717 4.340 -0.000 0.000 0.265 162 L C -0.132 176.721 176.870 -0.029 0.000 1.012 162 L CA -1.208 53.626 54.840 -0.010 0.000 0.818 162 L CB 0.953 43.038 42.059 0.043 0.000 1.337 162 L HN 0.568 nan 8.230 nan 0.000 0.438 163 N N -0.199 118.503 118.700 0.004 0.000 2.696 163 N HA -0.168 4.572 4.740 -0.000 0.000 0.254 163 N C -1.795 173.680 175.510 -0.059 0.000 0.988 163 N CA 0.490 53.544 53.050 0.006 0.000 0.775 163 N CB -1.333 37.197 38.487 0.072 0.000 0.933 163 N HN 0.562 nan 8.380 nan 0.000 0.539 164 P HA -0.182 nan 4.420 nan 0.000 0.225 164 P C 0.704 177.938 177.300 -0.110 0.000 1.141 164 P CA 1.419 64.447 63.100 -0.120 0.000 0.774 164 P CB 0.038 31.694 31.700 -0.074 0.000 0.760 165 D N -1.072 119.280 120.400 -0.081 0.000 2.340 165 D HA -0.012 4.628 4.640 -0.000 0.000 0.220 165 D C 1.539 177.807 176.300 -0.053 0.000 1.039 165 D CA 0.205 54.162 54.000 -0.072 0.000 0.866 165 D CB -0.386 40.381 40.800 -0.054 0.000 0.913 165 D HN 0.289 nan 8.370 nan 0.000 0.523 166 L N -0.466 120.713 121.223 -0.074 0.000 2.817 166 L HA 0.127 4.467 4.340 -0.000 0.000 0.248 166 L C 0.681 177.453 176.870 -0.163 0.000 1.133 166 L CA -0.117 54.707 54.840 -0.027 0.000 0.935 166 L CB 0.393 42.520 42.059 0.112 0.000 1.266 166 L HN -0.169 nan 8.230 nan 0.000 0.535 167 Q N 1.858 121.482 119.800 -0.293 0.000 2.299 167 Q HA 0.310 4.650 4.340 -0.000 0.000 0.246 167 Q C -2.191 173.741 176.000 -0.113 0.000 0.935 167 Q CA -1.646 53.952 55.803 -0.341 0.000 0.887 167 Q CB 1.154 29.698 28.738 -0.323 0.000 1.223 167 Q HN -0.036 nan 8.270 nan 0.000 0.439 168 P HA 0.054 nan 4.420 nan 0.000 0.278 168 P C -0.137 177.206 177.300 0.072 0.000 1.266 168 P CA -0.340 62.788 63.100 0.048 0.000 0.807 168 P CB 0.562 32.342 31.700 0.134 0.000 1.094 169 T N 0.020 114.636 114.554 0.104 0.000 2.860 169 T HA 0.075 4.425 4.350 -0.000 0.000 0.299 169 T C 0.909 175.763 174.700 0.257 0.000 1.045 169 T CA -0.198 61.973 62.100 0.118 0.000 1.071 169 T CB -0.111 68.790 68.868 0.055 0.000 0.985 169 T HN 0.294 nan 8.240 nan 0.000 0.537 170 E N 1.562 121.878 120.200 0.193 0.000 2.501 170 E HA 0.084 4.434 4.350 -0.000 0.000 0.200 170 E C -0.201 176.503 176.600 0.173 0.000 1.016 170 E CA -0.090 56.480 56.400 0.283 0.000 0.921 170 E CB 0.435 30.252 29.700 0.196 0.000 1.034 170 E HN 0.606 nan 8.360 nan 0.000 0.468 171 E N 1.406 121.562 120.200 -0.073 0.000 1.842 171 E HA -0.018 4.332 4.350 -0.000 0.000 0.278 171 E C 0.776 176.834 176.600 -0.902 0.000 1.171 171 E CA -0.205 55.922 56.400 -0.454 0.000 1.127 171 E CB -0.579 28.774 29.700 -0.578 0.000 1.100 171 E HN 0.441 nan 8.360 nan 0.000 0.456 172 Y N 0.186 120.038 120.300 -0.747 0.000 2.274 172 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 172 Y C 1.875 177.423 175.900 -0.587 0.000 1.145 172 Y CA 0.711 58.136 58.100 -1.124 0.000 1.203 172 Y CB -0.538 37.665 38.460 -0.428 0.000 0.984 172 Y HN 0.430 nan 8.280 nan 0.000 0.533 173 W N 0.625 121.254 121.300 -1.118 0.000 3.077 173 W HA 0.220 4.880 4.660 -0.000 0.000 0.245 173 W C -0.017 176.290 176.519 -0.354 0.000 1.316 173 W CA 0.031 57.004 57.345 -0.619 0.000 1.537 173 W CB -0.722 28.342 29.460 -0.660 0.000 1.131 173 W HN 0.199 nan 8.180 nan 0.000 0.695 174 L N 2.415 122.983 121.223 -1.091 0.000 3.017 174 L HA 0.169 4.509 4.340 -0.000 0.000 0.255 174 L C 0.355 176.962 176.870 -0.438 0.000 1.247 174 L CA -0.258 54.092 54.840 -0.818 0.000 1.038 174 L CB -0.748 40.681 42.059 -1.049 0.000 1.380 174 L HN -0.124 nan 8.230 nan 0.000 0.548 175 N N 0.163 118.651 118.700 -0.353 0.000 2.678 175 N HA -0.295 4.445 4.740 -0.000 0.000 0.250 175 N C 0.382 175.973 175.510 0.136 0.000 1.136 175 N CA 1.415 54.428 53.050 -0.063 0.000 0.757 175 N CB -1.422 37.129 38.487 0.107 0.000 1.135 175 N HN 0.420 nan 8.380 nan 0.000 0.565 176 F N -2.287 117.626 119.950 -0.062 0.000 2.973 176 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 176 F C 0.918 176.621 175.800 -0.161 0.000 0.737 176 F CA 1.288 59.231 58.000 -0.094 0.000 1.151 176 F CB -1.824 37.135 39.000 -0.070 0.000 1.440 176 F HN 0.359 nan 8.300 nan 0.000 0.367 177 D N -1.616 118.779 120.400 -0.008 0.000 2.563 177 D HA 0.417 5.057 4.640 -0.000 0.000 0.256 177 D C 1.261 177.526 176.300 -0.060 0.000 1.400 177 D CA 0.598 54.575 54.000 -0.039 0.000 0.800 177 D CB 0.212 41.011 40.800 -0.002 0.000 1.145 177 D HN 0.601 nan 8.370 nan 0.000 0.501 178 G N 0.206 108.929 108.800 -0.128 0.000 2.131 178 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.223 178 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.223 178 G C 0.257 175.098 174.900 -0.098 0.000 0.990 178 G CA 0.336 45.357 45.100 -0.131 0.000 0.671 178 G HN 0.953 nan 8.290 nan 0.000 0.521 179 T N -1.609 112.894 114.554 -0.086 0.000 2.907 179 T HA 0.747 5.097 4.350 -0.000 0.000 0.292 179 T C 0.107 174.765 174.700 -0.070 0.000 1.043 179 T CA -1.001 61.075 62.100 -0.039 0.000 1.003 179 T CB 2.369 71.256 68.868 0.031 0.000 1.084 179 T HN 0.507 nan 8.240 nan 0.000 0.483 180 L N 2.506 123.712 121.223 -0.028 0.000 2.367 180 L HA 0.341 4.681 4.340 -0.000 0.000 0.275 180 L C 0.509 177.393 176.870 0.023 0.000 1.129 180 L CA -0.991 53.851 54.840 0.003 0.000 0.839 180 L CB 0.702 42.792 42.059 0.052 0.000 1.133 180 L HN 0.614 nan 8.230 nan 0.000 0.453 181 L N 3.439 124.684 121.223 0.035 0.000 2.492 181 L HA 0.326 4.666 4.340 -0.000 0.000 0.280 181 L C 1.085 177.997 176.870 0.070 0.000 1.240 181 L CA 1.676 56.553 54.840 0.061 0.000 0.831 181 L CB 0.611 42.731 42.059 0.102 0.000 1.100 181 L HN 0.837 nan 8.230 nan 0.000 0.505 182 G N 1.979 110.815 108.800 0.060 0.000 2.349 182 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.213 182 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.213 182 G C 0.839 175.753 174.900 0.022 0.000 1.044 182 G CA 0.315 45.450 45.100 0.058 0.000 0.633 182 G HN 0.626 nan 8.290 nan 0.000 0.506 183 N N 0.208 118.910 118.700 0.004 0.000 2.205 183 N HA 0.295 5.035 4.740 -0.000 0.000 0.201 183 N C 1.744 177.207 175.510 -0.079 0.000 1.128 183 N CA 0.399 53.425 53.050 -0.039 0.000 0.867 183 N CB 0.370 38.834 38.487 -0.038 0.000 0.996 183 N HN 0.554 nan 8.380 nan 0.000 0.503 184 I N 1.472 122.029 120.570 -0.022 0.000 2.700 184 I HA -0.221 3.949 4.170 -0.000 0.000 0.261 184 I C 1.518 177.595 176.117 -0.067 0.000 1.219 184 I CA 1.111 62.439 61.300 0.048 0.000 1.463 184 I CB -0.050 37.999 38.000 0.082 0.000 1.092 184 I HN 0.116 nan 8.210 nan 0.000 0.452 185 T N -1.331 113.088 114.554 -0.224 0.000 3.098 185 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 185 T C 1.661 176.288 174.700 -0.120 0.000 1.145 185 T CA 0.593 62.416 62.100 -0.462 0.000 1.092 185 T CB -0.478 68.183 68.868 -0.345 0.000 0.908 185 T HN 0.346 nan 8.240 nan 0.000 0.526 186 I N 0.117 120.576 120.570 -0.185 0.000 3.001 186 I HA 0.284 4.454 4.170 -0.000 0.000 0.268 186 I C -0.069 175.939 176.117 -0.183 0.000 1.267 186 I CA -0.691 60.480 61.300 -0.216 0.000 1.472 186 I CB -0.484 37.280 38.000 -0.394 0.000 1.089 186 I HN 0.223 nan 8.210 nan 0.000 0.468 187 F N 1.184 121.195 119.950 0.102 0.000 2.440 187 F HA 0.452 4.979 4.527 -0.000 0.000 0.328 187 F C -1.857 174.000 175.800 0.095 0.000 1.070 187 F CA -2.684 55.376 58.000 0.101 0.000 1.011 187 F CB 0.071 39.116 39.000 0.075 0.000 1.226 187 F HN -0.248 nan 8.300 nan 0.000 0.491 188 P HA 0.015 nan 4.420 nan 0.000 0.261 188 P C -1.086 176.229 177.300 0.024 0.000 1.183 188 P CA 0.778 63.830 63.100 -0.080 0.000 0.761 188 P CB 0.134 31.671 31.700 -0.272 0.000 0.785 189 H N 1.122 120.138 119.070 -0.090 0.000 2.967 189 H HA 0.517 5.073 4.556 -0.000 0.000 0.318 189 H C -1.591 173.669 175.328 -0.114 0.000 1.375 189 H CA -0.868 55.108 56.048 -0.119 0.000 1.132 189 H CB 1.165 30.848 29.762 -0.133 0.000 1.848 189 H HN 0.343 nan 8.280 nan 0.000 0.524 190 Q N 0.463 120.181 119.800 -0.137 0.000 2.482 190 Q HA 0.390 4.729 4.340 -0.000 0.000 0.286 190 Q C -1.626 174.323 176.000 -0.085 0.000 1.007 190 Q CA -0.766 54.992 55.803 -0.075 0.000 0.801 190 Q CB 3.329 32.032 28.738 -0.058 0.000 1.455 190 Q HN 0.390 nan 8.270 nan 0.000 0.398 191 F N 0.896 120.903 119.950 0.095 0.000 2.458 191 F HA 0.535 5.062 4.527 -0.000 0.000 0.330 191 F C 0.172 176.004 175.800 0.053 0.000 1.082 191 F CA -0.634 57.420 58.000 0.090 0.000 0.995 191 F CB 1.231 40.291 39.000 0.100 0.000 1.170 191 F HN 0.269 nan 8.300 nan 0.000 0.478 192 I N 2.830 123.535 120.570 0.225 0.000 2.371 192 I HA 0.186 4.356 4.170 -0.000 0.000 0.282 192 I C -0.626 175.623 176.117 0.220 0.000 1.031 192 I CA -0.256 61.139 61.300 0.159 0.000 1.180 192 I CB 0.864 38.914 38.000 0.083 0.000 1.336 192 I HN 0.584 nan 8.210 nan 0.000 0.467 193 N N 6.517 125.333 118.700 0.195 0.000 2.457 193 N HA 0.289 5.029 4.740 -0.000 0.000 0.250 193 N C 1.099 176.695 175.510 0.144 0.000 0.982 193 N CA -0.548 52.607 53.050 0.176 0.000 0.941 193 N CB 1.147 39.702 38.487 0.113 0.000 1.120 193 N HN 0.614 nan 8.380 nan 0.000 0.505 194 L N 3.493 124.819 121.223 0.171 0.000 2.129 194 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 194 L C 2.382 179.298 176.870 0.078 0.000 1.087 194 L CA 1.400 56.316 54.840 0.127 0.000 0.757 194 L CB -0.395 41.740 42.059 0.126 0.000 0.896 194 L HN 0.665 nan 8.230 nan 0.000 0.434 195 R N -1.126 119.412 120.500 0.063 0.000 2.280 195 R HA -0.005 4.335 4.340 -0.000 0.000 0.207 195 R C 1.682 177.998 176.300 0.028 0.000 1.043 195 R CA 1.244 57.363 56.100 0.031 0.000 1.006 195 R CB -0.275 30.031 30.300 0.010 0.000 0.885 195 R HN 0.133 nan 8.270 nan 0.000 0.467 196 S N -0.479 115.246 115.700 0.042 0.000 2.665 196 S HA 0.103 4.573 4.470 -0.000 0.000 0.240 196 S C -0.056 174.569 174.600 0.041 0.000 1.081 196 S CA -0.003 58.219 58.200 0.036 0.000 0.887 196 S CB 0.097 63.318 63.200 0.036 0.000 0.805 196 S HN 0.622 nan 8.310 nan 0.000 0.486 197 N N 0.886 119.619 118.700 0.054 0.000 2.647 197 N HA 0.463 5.203 4.740 -0.000 0.000 0.266 197 N C -0.983 174.553 175.510 0.044 0.000 1.373 197 N CA -0.808 52.270 53.050 0.046 0.000 0.807 197 N CB 0.861 39.377 38.487 0.049 0.000 1.513 197 N HN 0.055 nan 8.380 nan 0.000 0.505 198 N N -1.394 117.321 118.700 0.024 0.000 2.194 198 N HA 0.178 4.918 4.740 -0.000 0.000 0.231 198 N C -1.267 174.220 175.510 -0.038 0.000 1.247 198 N CA -0.248 52.807 53.050 0.009 0.000 0.884 198 N CB 0.583 39.073 38.487 0.004 0.000 1.146 198 N HN 0.629 nan 8.380 nan 0.000 0.516 199 S N -1.495 114.173 115.700 -0.053 0.000 2.587 199 S HA 0.838 5.308 4.470 -0.000 0.000 0.269 199 S C -1.751 172.776 174.600 -0.122 0.000 1.154 199 S CA -0.628 57.470 58.200 -0.170 0.000 0.824 199 S CB 1.292 64.358 63.200 -0.224 0.000 1.118 199 S HN 0.500 nan 8.310 nan 0.000 0.462 200 A N 0.858 123.556 122.820 -0.203 0.000 2.422 200 A HA 0.859 5.179 4.320 -0.000 0.000 0.302 200 A C -0.640 176.878 177.584 -0.111 0.000 1.041 200 A CA -0.743 51.227 52.037 -0.112 0.000 0.708 200 A CB 1.777 20.713 19.000 -0.107 0.000 1.257 200 A HN 0.931 nan 8.150 nan 0.000 0.414 201 T N 2.521 117.066 114.554 -0.016 0.000 2.881 201 T HA 0.587 4.937 4.350 -0.000 0.000 0.291 201 T C -0.689 173.989 174.700 -0.036 0.000 0.990 201 T CA 0.009 62.135 62.100 0.044 0.000 0.976 201 T CB 0.516 69.471 68.868 0.145 0.000 0.970 201 T HN 0.466 nan 8.240 nan 0.000 0.438 202 I N 3.685 124.203 120.570 -0.087 0.000 2.436 202 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 202 I C -0.734 175.262 176.117 -0.203 0.000 1.010 202 I CA -0.933 60.270 61.300 -0.163 0.000 1.098 202 I CB 1.916 39.782 38.000 -0.225 0.000 1.266 202 I HN 0.484 nan 8.210 nan 0.000 0.434 203 I N 5.576 125.999 120.570 -0.244 0.000 2.354 203 I HA 0.601 4.771 4.170 -0.000 0.000 0.292 203 I C 0.064 175.957 176.117 -0.374 0.000 0.989 203 I CA -0.077 61.009 61.300 -0.357 0.000 1.188 203 I CB 1.674 39.356 38.000 -0.529 0.000 1.342 203 I HN 0.627 nan 8.210 nan 0.000 0.457 204 A N 8.807 131.403 122.820 -0.373 0.000 2.356 204 A HA 0.871 5.191 4.320 -0.000 0.000 0.310 204 A C -2.730 174.766 177.584 -0.148 0.000 1.075 204 A CA -1.560 50.286 52.037 -0.318 0.000 0.746 204 A CB 1.326 19.923 19.000 -0.672 0.000 1.221 204 A HN 0.384 nan 8.150 nan 0.000 0.443 205 P HA 0.218 nan 4.420 nan 0.000 0.282 205 P C -0.889 176.568 177.300 0.262 0.000 1.287 205 P CA -0.440 62.689 63.100 0.048 0.000 0.792 205 P CB 0.564 32.319 31.700 0.092 0.000 1.163 206 Y N 0.144 120.438 120.300 -0.009 0.000 2.377 206 Y HA 0.330 4.880 4.550 -0.000 0.000 0.330 206 Y C -0.584 175.327 175.900 0.019 0.000 1.108 206 Y CA 0.248 58.357 58.100 0.015 0.000 1.308 206 Y CB 0.450 38.836 38.460 -0.124 0.000 1.216 206 Y HN -0.014 nan 8.280 nan 0.000 0.518 207 V N 7.273 126.833 119.914 -0.591 0.000 2.482 207 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 207 V C -0.845 174.779 176.094 -0.782 0.000 1.026 207 V CA -0.687 61.291 62.300 -0.538 0.000 0.856 207 V CB 1.455 32.992 31.823 -0.476 0.000 1.001 207 V HN 0.898 nan 8.190 nan 0.000 0.424 208 N N 2.648 121.036 118.700 -0.521 0.000 3.185 208 N HA 0.520 5.260 4.740 -0.000 0.000 0.238 208 N C 0.074 175.507 175.510 -0.129 0.000 1.451 208 N CA 0.113 52.954 53.050 -0.348 0.000 0.888 208 N CB 2.159 40.403 38.487 -0.404 0.000 1.413 208 N HN 0.519 nan 8.380 nan 0.000 0.511 209 A N -0.228 122.559 122.820 -0.054 0.000 2.275 209 A HA 0.387 4.707 4.320 -0.000 0.000 0.212 209 A C 0.186 177.783 177.584 0.021 0.000 1.201 209 A CA 0.608 52.633 52.037 -0.020 0.000 0.843 209 A CB -0.461 18.524 19.000 -0.024 0.000 0.873 209 A HN 0.578 nan 8.150 nan 0.000 0.492 210 V N -5.213 114.736 119.914 0.058 0.000 2.962 210 V HA 0.548 4.668 4.120 -0.000 0.000 0.313 210 V C -2.449 173.734 176.094 0.147 0.000 1.099 210 V CA -1.872 60.478 62.300 0.083 0.000 0.971 210 V CB 1.553 33.423 31.823 0.079 0.000 1.028 210 V HN 0.034 nan 8.190 nan 0.000 0.430 211 P HA 0.091 nan 4.420 nan 0.000 0.221 211 P C 0.211 177.504 177.300 -0.012 0.000 1.150 211 P CA 1.231 64.382 63.100 0.084 0.000 0.800 211 P CB 0.189 31.905 31.700 0.027 0.000 0.787 212 M N -2.089 117.500 119.600 -0.017 0.000 2.622 212 M HA 0.397 4.877 4.480 -0.000 0.000 0.276 212 M C -1.357 174.932 176.300 -0.018 0.000 1.265 212 M CA -0.655 54.563 55.300 -0.136 0.000 0.850 212 M CB 2.984 35.471 32.600 -0.189 0.000 1.720 212 M HN -0.277 nan 8.290 nan 0.000 0.465 213 D N -0.251 120.128 120.400 -0.034 0.000 2.665 213 D HA 0.282 4.922 4.640 -0.000 0.000 0.287 213 D C -1.481 174.774 176.300 -0.075 0.000 1.266 213 D CA -0.156 53.845 54.000 0.001 0.000 0.830 213 D CB 2.309 43.217 40.800 0.180 0.000 1.356 213 D HN 0.484 nan 8.370 nan 0.000 0.437 214 S N 0.749 116.431 115.700 -0.030 0.000 2.481 214 S HA 0.172 4.642 4.470 -0.000 0.000 0.276 214 S C 1.587 176.244 174.600 0.096 0.000 1.247 214 S CA -0.258 57.946 58.200 0.006 0.000 1.053 214 S CB 0.120 63.401 63.200 0.133 0.000 0.925 214 S HN 0.383 nan 8.310 nan 0.000 0.491 215 M N 4.215 123.851 119.600 0.060 0.000 2.419 215 M HA 0.029 4.509 4.480 -0.000 0.000 0.264 215 M C 2.262 178.641 176.300 0.132 0.000 1.082 215 M CA 0.785 56.132 55.300 0.078 0.000 1.119 215 M CB -0.217 32.391 32.600 0.013 0.000 1.398 215 M HN 0.657 nan 8.290 nan 0.000 0.453 216 R N -0.080 120.511 120.500 0.151 0.000 2.093 216 R HA -0.007 4.333 4.340 -0.000 0.000 0.224 216 R C 1.931 178.455 176.300 0.373 0.000 1.101 216 R CA 1.176 57.443 56.100 0.278 0.000 0.979 216 R CB 0.193 30.673 30.300 0.300 0.000 0.877 216 R HN 0.200 nan 8.270 nan 0.000 0.441 217 S N -1.456 114.436 115.700 0.320 0.000 2.470 217 S HA 0.010 4.480 4.470 -0.000 0.000 0.222 217 S C 0.121 174.945 174.600 0.374 0.000 1.024 217 S CA 0.075 58.486 58.200 0.352 0.000 0.931 217 S CB 0.145 63.496 63.200 0.251 0.000 0.791 217 S HN 0.381 nan 8.310 nan 0.000 0.513 218 H N 1.091 120.272 119.070 0.184 0.000 2.658 218 H HA 0.387 4.943 4.556 -0.000 0.000 0.337 218 H C -1.316 174.067 175.328 0.091 0.000 1.009 218 H CA -0.636 55.479 56.048 0.111 0.000 1.231 218 H CB 0.476 30.278 29.762 0.067 0.000 1.508 218 H HN 0.148 nan 8.280 nan 0.000 0.517 219 N N 3.883 122.627 118.700 0.074 0.000 2.434 219 N HA 0.054 4.794 4.740 -0.000 0.000 0.272 219 N C 0.505 175.858 175.510 -0.262 0.000 1.040 219 N CA -0.561 52.447 53.050 -0.071 0.000 0.956 219 N CB 1.031 39.471 38.487 -0.077 0.000 1.108 219 N HN 0.639 nan 8.380 nan 0.000 0.481 220 N N 1.276 119.788 118.700 -0.312 0.000 2.251 220 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 220 N C -0.397 174.866 175.510 -0.412 0.000 1.019 220 N CA 0.940 53.688 53.050 -0.503 0.000 0.862 220 N CB 0.247 38.395 38.487 -0.564 0.000 0.992 220 N HN 0.496 nan 8.380 nan 0.000 0.429 221 W N 0.469 121.704 121.300 -0.108 0.000 2.781 221 W HA 0.491 5.151 4.660 -0.000 0.000 0.345 221 W C -0.233 176.217 176.519 -0.115 0.000 1.085 221 W CA -0.600 56.680 57.345 -0.108 0.000 1.198 221 W CB 1.648 31.055 29.460 -0.087 0.000 1.423 221 W HN -0.349 nan 8.180 nan 0.000 0.532 222 S N 2.092 117.893 115.700 0.168 0.000 2.502 222 S HA 0.574 5.044 4.470 -0.000 0.000 0.304 222 S C -1.577 173.057 174.600 0.056 0.000 1.097 222 S CA -0.660 57.577 58.200 0.061 0.000 1.045 222 S CB 0.630 63.824 63.200 -0.010 0.000 1.019 222 S HN 0.391 nan 8.310 nan 0.000 0.481 223 L N 6.482 127.792 121.223 0.146 0.000 2.280 223 L HA 0.715 5.055 4.340 -0.000 0.000 0.287 223 L C -1.245 175.804 176.870 0.299 0.000 1.023 223 L CA -0.195 54.728 54.840 0.139 0.000 0.819 223 L CB 1.080 43.199 42.059 0.100 0.000 1.212 223 L HN 0.399 nan 8.230 nan 0.000 0.420 224 V N 6.814 126.843 119.914 0.191 0.000 2.459 224 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 224 V C 0.007 176.260 176.094 0.265 0.000 1.029 224 V CA -0.408 62.060 62.300 0.280 0.000 0.874 224 V CB 1.650 33.585 31.823 0.186 0.000 0.985 224 V HN 0.631 nan 8.190 nan 0.000 0.438 225 I N 5.798 126.594 120.570 0.378 0.000 2.447 225 I HA 0.542 4.712 4.170 -0.000 0.000 0.287 225 I C -0.869 175.445 176.117 0.328 0.000 1.023 225 I CA -0.340 61.144 61.300 0.306 0.000 1.083 225 I CB 1.863 40.071 38.000 0.347 0.000 1.245 225 I HN 0.376 nan 8.210 nan 0.000 0.434 226 I N 7.538 128.208 120.570 0.167 0.000 2.512 226 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 226 I C -2.597 173.534 176.117 0.022 0.000 1.069 226 I CA -1.965 59.395 61.300 0.101 0.000 1.056 226 I CB 2.624 40.718 38.000 0.157 0.000 1.229 226 I HN 0.181 nan 8.210 nan 0.000 0.429 227 P HA 0.158 nan 4.420 nan 0.000 0.274 227 P C 0.547 177.919 177.300 0.120 0.000 1.291 227 P CA -0.058 63.029 63.100 -0.020 0.000 0.815 227 P CB 0.825 32.531 31.700 0.010 0.000 0.897 228 I N 3.344 124.016 120.570 0.171 0.000 2.716 228 I HA 0.018 4.188 4.170 -0.000 0.000 0.259 228 I C -0.086 176.149 176.117 0.196 0.000 1.172 228 I CA 0.996 62.414 61.300 0.197 0.000 1.478 228 I CB 0.329 38.473 38.000 0.241 0.000 1.104 228 I HN 0.191 nan 8.210 nan 0.000 0.439 229 C N 3.418 122.860 119.300 0.237 0.000 2.396 229 C HA 0.501 4.961 4.460 -0.000 0.000 0.321 229 C C -2.340 172.837 174.990 0.312 0.000 1.233 229 C CA -1.299 57.851 59.018 0.220 0.000 1.440 229 C CB 1.421 29.277 27.740 0.192 0.000 2.110 229 C HN 0.246 nan 8.230 nan 0.000 0.473 230 P HA 0.122 nan 4.420 nan 0.000 0.272 230 P C -0.675 176.728 177.300 0.171 0.000 1.223 230 P CA -0.282 62.981 63.100 0.273 0.000 0.784 230 P CB 0.681 32.475 31.700 0.156 0.000 0.923 231 L N 2.410 123.644 121.223 0.018 0.000 2.418 231 L HA 0.171 4.511 4.340 -0.000 0.000 0.274 231 L C 0.078 176.846 176.870 -0.169 0.000 1.135 231 L CA 0.796 55.414 54.840 -0.370 0.000 0.870 231 L CB -0.599 40.888 42.059 -0.953 0.000 1.154 231 L HN 0.328 nan 8.230 nan 0.000 0.462 232 E N 3.273 123.401 120.200 -0.121 0.000 2.272 232 E HA 0.615 4.965 4.350 -0.000 0.000 0.269 232 E C -1.021 175.496 176.600 -0.138 0.000 0.877 232 E CA -0.759 55.586 56.400 -0.093 0.000 0.755 232 E CB 2.225 31.898 29.700 -0.045 0.000 1.192 232 E HN 0.584 nan 8.360 nan 0.000 0.422 233 T N -0.051 114.397 114.554 -0.176 0.000 2.830 233 T HA 0.197 4.547 4.350 -0.000 0.000 0.322 233 T C -0.456 174.132 174.700 -0.186 0.000 1.501 233 T CA -0.429 61.499 62.100 -0.286 0.000 1.036 233 T CB 1.642 70.061 68.868 -0.748 0.000 1.379 233 T HN 0.224 nan 8.240 nan 0.000 0.493 234 S N 1.090 116.702 115.700 -0.147 0.000 2.540 234 S HA 0.271 4.741 4.470 -0.000 0.000 0.218 234 S C 0.803 175.343 174.600 -0.101 0.000 0.977 234 S CA -0.051 58.097 58.200 -0.086 0.000 0.918 234 S CB 0.152 63.331 63.200 -0.035 0.000 0.806 234 S HN 0.753 nan 8.310 nan 0.000 0.496 235 S N 1.268 116.872 115.700 -0.160 0.000 2.593 235 S HA 0.468 4.938 4.470 -0.000 0.000 0.269 235 S C 1.359 175.922 174.600 -0.062 0.000 1.334 235 S CA -0.026 58.107 58.200 -0.111 0.000 1.015 235 S CB 1.068 64.206 63.200 -0.104 0.000 0.912 235 S HN 0.328 nan 8.310 nan 0.000 0.541 236 A N 3.759 126.561 122.820 -0.029 0.000 2.066 236 A HA 0.171 4.491 4.320 -0.000 0.000 0.218 236 A C 1.018 178.608 177.584 0.010 0.000 1.157 236 A CA 0.553 52.582 52.037 -0.014 0.000 0.670 236 A CB -0.410 18.583 19.000 -0.012 0.000 0.804 236 A HN 0.757 nan 8.150 nan 0.000 0.453 237 I N 2.106 122.702 120.570 0.043 0.000 2.268 237 I HA -0.008 4.162 4.170 -0.000 0.000 0.298 237 I C 0.721 176.916 176.117 0.129 0.000 1.185 237 I CA 0.105 61.453 61.300 0.081 0.000 1.548 237 I CB -1.460 36.602 38.000 0.103 0.000 1.492 237 I HN 0.585 nan 8.210 nan 0.000 0.711 238 N N 2.217 120.949 118.700 0.054 0.000 2.268 238 N HA 0.020 4.760 4.740 -0.000 0.000 0.204 238 N C -0.035 175.479 175.510 0.007 0.000 1.124 238 N CA -0.301 52.764 53.050 0.025 0.000 0.838 238 N CB 0.446 38.922 38.487 -0.017 0.000 0.994 238 N HN 0.452 nan 8.380 nan 0.000 0.489 239 T N -0.777 113.792 114.554 0.024 0.000 2.952 239 T HA 0.570 4.920 4.350 -0.000 0.000 0.305 239 T C -0.419 174.296 174.700 0.025 0.000 1.064 239 T CA -0.973 61.140 62.100 0.022 0.000 1.008 239 T CB 1.723 70.626 68.868 0.059 0.000 1.078 239 T HN 0.265 nan 8.240 nan 0.000 0.459 240 I N -0.372 120.217 120.570 0.032 0.000 2.730 240 I HA 0.798 4.968 4.170 -0.000 0.000 0.298 240 I C -3.051 173.132 176.117 0.110 0.000 1.089 240 I CA -3.167 58.153 61.300 0.032 0.000 1.041 240 I CB 2.732 40.708 38.000 -0.039 0.000 1.235 240 I HN 0.354 nan 8.210 nan 0.000 0.423 241 P HA 0.481 nan 4.420 nan 0.000 0.278 241 P C -0.940 176.370 177.300 0.016 0.000 1.258 241 P CA -0.324 62.800 63.100 0.041 0.000 0.811 241 P CB 1.532 33.233 31.700 0.003 0.000 1.063 242 I N 0.349 120.871 120.570 -0.080 0.000 2.447 242 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 242 I C -0.111 175.885 176.117 -0.203 0.000 1.023 242 I CA -0.292 60.910 61.300 -0.163 0.000 1.083 242 I CB 2.042 39.843 38.000 -0.332 0.000 1.245 242 I HN 0.130 nan 8.210 nan 0.000 0.434 243 T N 6.772 121.211 114.554 -0.191 0.000 2.829 243 T HA 0.656 5.006 4.350 -0.000 0.000 0.280 243 T C -0.370 174.173 174.700 -0.263 0.000 0.999 243 T CA -0.365 61.617 62.100 -0.196 0.000 0.983 243 T CB 1.659 70.448 68.868 -0.131 0.000 0.968 243 T HN 0.206 nan 8.240 nan 0.000 0.446 244 I N 2.098 122.481 120.570 -0.312 0.000 2.433 244 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 244 I C -0.010 175.974 176.117 -0.222 0.000 1.001 244 I CA -0.249 60.836 61.300 -0.358 0.000 1.119 244 I CB 2.029 39.654 38.000 -0.625 0.000 1.289 244 I HN 0.492 nan 8.210 nan 0.000 0.438 245 S N 6.561 122.182 115.700 -0.131 0.000 2.605 245 S HA 0.686 5.156 4.470 -0.000 0.000 0.308 245 S C -0.544 174.153 174.600 0.162 0.000 1.113 245 S CA -0.460 57.745 58.200 0.008 0.000 1.049 245 S CB 1.063 64.216 63.200 -0.078 0.000 1.001 245 S HN 0.324 nan 8.310 nan 0.000 0.480 246 I N 2.179 122.859 120.570 0.183 0.000 2.465 246 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 246 I C -0.194 175.949 176.117 0.044 0.000 1.014 246 I CA -0.448 60.914 61.300 0.103 0.000 1.093 246 I CB 2.118 40.066 38.000 -0.086 0.000 1.267 246 I HN 0.516 nan 8.210 nan 0.000 0.431 247 S N 7.500 123.066 115.700 -0.224 0.000 2.530 247 S HA 0.571 5.041 4.470 -0.000 0.000 0.322 247 S C -2.590 171.828 174.600 -0.302 0.000 1.085 247 S CA -1.607 56.270 58.200 -0.537 0.000 1.096 247 S CB 1.163 63.529 63.200 -1.391 0.000 0.988 247 S HN 0.185 nan 8.310 nan 0.000 0.466 248 P HA 0.257 nan 4.420 nan 0.000 0.270 248 P C -0.769 176.357 177.300 -0.290 0.000 1.223 248 P CA -0.036 62.900 63.100 -0.275 0.000 0.785 248 P CB 0.384 31.888 31.700 -0.325 0.000 0.923 249 M N 0.873 120.266 119.600 -0.345 0.000 2.271 249 M HA 0.209 4.689 4.480 -0.000 0.000 0.285 249 M C -0.571 175.521 176.300 -0.347 0.000 1.059 249 M CA -0.477 54.634 55.300 -0.314 0.000 0.940 249 M CB 1.733 34.121 32.600 -0.353 0.000 1.636 249 M HN 0.406 nan 8.290 nan 0.000 0.460 250 C N 2.054 121.139 119.300 -0.359 0.000 4.350 250 C HA -0.139 4.321 4.460 -0.000 0.000 0.302 250 C C 1.017 175.843 174.990 -0.272 0.000 1.390 250 C CA 0.385 59.023 59.018 -0.633 0.000 2.016 250 C CB -3.072 24.139 27.740 -0.881 0.000 1.271 250 C HN 0.940 nan 8.230 nan 0.000 0.760 251 A N 0.417 123.184 122.820 -0.087 0.000 2.488 251 A HA 0.518 4.838 4.320 -0.000 0.000 0.249 251 A C 0.205 177.672 177.584 -0.194 0.000 1.083 251 A CA 0.667 52.623 52.037 -0.136 0.000 0.768 251 A CB 0.358 19.451 19.000 0.155 0.000 1.017 251 A HN 0.700 nan 8.150 nan 0.000 0.496 252 E N 0.467 120.309 120.200 -0.597 0.000 2.314 252 E HA 0.629 4.979 4.350 -0.000 0.000 0.272 252 E C -1.723 174.289 176.600 -0.980 0.000 0.884 252 E CA -0.255 55.840 56.400 -0.508 0.000 0.753 252 E CB 1.797 31.332 29.700 -0.275 0.000 1.213 252 E HN 0.569 nan 8.360 nan 0.000 0.432 253 F N 0.679 120.457 119.950 -0.287 0.000 2.576 253 F HA 0.599 5.126 4.527 -0.000 0.000 0.313 253 F C 0.064 175.629 175.800 -0.391 0.000 1.078 253 F CA -0.731 56.998 58.000 -0.451 0.000 0.921 253 F CB 2.352 40.820 39.000 -0.887 0.000 1.232 253 F HN 0.274 nan 8.300 nan 0.000 0.459 254 S N 0.580 116.266 115.700 -0.023 0.000 2.550 254 S HA 0.641 5.111 4.470 -0.000 0.000 0.270 254 S C -0.345 174.413 174.600 0.264 0.000 1.145 254 S CA -0.001 58.258 58.200 0.098 0.000 0.852 254 S CB 1.666 64.874 63.200 0.012 0.000 1.119 254 S HN 1.854 nan 8.310 nan 0.000 0.465 255 G N 1.251 110.221 108.800 0.284 0.000 2.414 255 G HA2 0.240 4.200 3.960 -0.000 0.000 0.256 255 G HA3 0.240 4.200 3.960 -0.000 0.000 0.256 255 G C 0.249 175.310 174.900 0.268 0.000 1.128 255 G CA -0.025 45.245 45.100 0.283 0.000 0.944 255 G HN 1.498 nan 8.290 nan 0.000 0.500 256 A N 0.585 123.534 122.820 0.214 0.000 2.425 256 A HA 0.895 5.215 4.320 -0.000 0.000 0.249 256 A C 0.908 178.493 177.584 0.001 0.000 1.084 256 A CA 1.159 53.175 52.037 -0.034 0.000 0.781 256 A CB 0.618 19.582 19.000 -0.060 0.000 1.019 256 A HN 1.953 nan 8.150 nan 0.000 0.490 257 R N 0.536 121.027 120.500 -0.014 0.000 3.808 257 R HA 0.646 4.986 4.340 -0.000 0.000 0.256 257 R C -0.247 176.100 176.300 0.079 0.000 0.977 257 R CA 0.158 56.275 56.100 0.030 0.000 0.804 257 R CB -0.076 30.238 30.300 0.024 0.000 1.731 257 R HN 1.340 nan 8.270 nan 0.000 0.393 258 A N 1.168 124.012 122.820 0.040 0.000 2.327 258 A HA 0.372 4.692 4.320 -0.000 0.000 0.255 258 A C -0.168 177.334 177.584 -0.138 0.000 1.099 258 A CA -0.047 52.001 52.037 0.019 0.000 0.801 258 A CB 0.075 19.064 19.000 -0.019 0.000 1.062 258 A HN 0.577 nan 8.150 nan 0.000 0.496 259 K N 0.169 120.315 120.400 -0.423 0.000 2.339 259 K HA 0.248 4.568 4.320 -0.000 0.000 0.286 259 K C 0.105 176.519 176.600 -0.309 0.000 1.050 259 K CA -0.369 55.491 56.287 -0.711 0.000 0.956 259 K CB 0.410 32.233 32.500 -1.129 0.000 0.990 259 K HN 0.627 nan 8.250 nan 0.000 0.475 260 R N 3.486 123.889 120.500 -0.162 0.000 2.347 260 R HA 0.054 4.394 4.340 -0.000 0.000 0.304 260 R C -0.408 175.763 176.300 -0.215 0.000 1.072 260 R CA 0.135 56.183 56.100 -0.087 0.000 0.980 260 R CB 0.688 31.039 30.300 0.086 0.000 0.986 260 R HN 0.575 nan 8.270 nan 0.000 0.448 261 Q N 0.000 119.681 119.800 -0.199 0.000 2.315 261 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 261 Q CA 0.000 55.661 55.803 -0.237 0.000 1.022 261 Q CB 0.000 28.642 28.738 -0.159 0.000 1.108 261 Q HN 0.000 nan 8.270 nan 0.000 0.481